Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8112. 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 18-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal D iene\Cheletropic\E3 Cheletropic 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 -0.65167 0.73498 -0.65468 C -0.65069 -0.73172 -0.65726 C -1.79568 -1.41531 -0.06115 C -2.83948 -0.72737 0.45592 C -2.84056 0.72363 0.45835 C -1.79778 1.41486 -0.05634 C 0.47381 1.42179 -1.01506 C 0.47583 -1.41557 -1.02002 H -1.77786 -2.50521 -0.06477 H -3.70247 -1.23422 0.88661 H -3.70433 1.22774 0.89071 H -1.78159 2.5048 -0.05632 H 1.19453 1.0826 -1.7527 H 1.19516 -1.07309 -1.75759 S 1.81004 -0.00064 0.38634 O 3.11894 0.00091 -0.17619 O 1.40669 -0.00465 1.75053 H 0.58239 2.47999 -0.80586 H 0.58581 -2.47438 -0.81462 Add virtual bond connecting atoms S15 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and H13 Dist= 4.68D+00. Add virtual bond connecting atoms S15 and H14 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4667 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4608 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3669 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4607 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3669 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3528 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0901 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.451 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3528 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0856 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4027 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0841 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0857 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.4 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0841 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4754 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.4748 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4247 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4226 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.8184 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0969 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3439 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8234 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.0876 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3461 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5203 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.9844 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4894 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6466 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.7118 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.6412 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6467 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.6408 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.7121 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5212 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.9832 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4897 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.6656 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 90.3826 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 121.4699 calculate D2E/DX2 analytically ! ! A22 A(13,7,18) 111.6901 calculate D2E/DX2 analytically ! ! A23 A(15,7,18) 114.1805 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.6479 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 90.4409 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 121.4624 calculate D2E/DX2 analytically ! ! A27 A(14,8,19) 111.6897 calculate D2E/DX2 analytically ! ! A28 A(15,8,19) 114.1023 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 72.4264 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 67.2374 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 106.2609 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 113.7855 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 67.2572 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 106.2609 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 113.7439 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 51.6308 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 83.4987 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 139.4094 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 83.4931 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 139.3831 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 129.7281 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0109 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.2711 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.2633 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0031 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.2272 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.6378 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.3736 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.4914 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 32.6279 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -46.5747 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -165.5444 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -157.4472 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.3501 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 4.3804 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.2428 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.6227 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.3738 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.4917 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -32.7254 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 46.6383 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 165.5508 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 157.3641 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.2722 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -4.3597 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.2705 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.9841 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.6339 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1114 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0027 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7575 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7528 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.002 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.2686 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.6354 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.9867 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1093 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 51.1902 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 78.0238 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) 153.5224 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) -57.5922 calculate D2E/DX2 analytically ! ! D41 D(18,7,15,8) 176.3088 calculate D2E/DX2 analytically ! ! D42 D(18,7,15,14) -156.8576 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,16) -81.3589 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,17) 67.5264 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -51.1929 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -78.0119 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -153.5252 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 57.6432 calculate D2E/DX2 analytically ! ! D49 D(19,8,15,7) -176.31 calculate D2E/DX2 analytically ! ! D50 D(19,8,15,13) 156.8711 calculate D2E/DX2 analytically ! ! D51 D(19,8,15,16) 81.3578 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,17) -67.4738 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 -0.651671 0.734982 -0.654684 2 6 0 -0.650694 -0.731716 -0.657262 3 6 0 -1.795684 -1.415308 -0.061150 4 6 0 -2.839475 -0.727367 0.455915 5 6 0 -2.840557 0.723632 0.458352 6 6 0 -1.797779 1.414861 -0.056344 7 6 0 0.473808 1.421794 -1.015061 8 6 0 0.475833 -1.415569 -1.020024 9 1 0 -1.777856 -2.505213 -0.064769 10 1 0 -3.702473 -1.234223 0.886606 11 1 0 -3.704328 1.227743 0.890713 12 1 0 -1.781585 2.504796 -0.056323 13 1 0 1.194532 1.082599 -1.752703 14 1 0 1.195162 -1.073088 -1.757591 15 16 0 1.810041 -0.000636 0.386337 16 8 0 3.118937 0.000909 -0.176191 17 8 0 1.406690 -0.004646 1.750530 18 1 0 0.582388 2.479985 -0.805863 19 1 0 0.585808 -2.474377 -0.814622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466701 0.000000 3 C 2.506949 1.460702 0.000000 4 C 2.856288 2.455594 1.352819 0.000000 5 C 2.455647 2.856244 2.436536 1.451001 0.000000 6 C 1.460757 2.506930 2.830174 2.436530 1.352810 7 C 1.366852 2.455632 3.756286 4.214322 3.693696 8 C 2.455526 1.366863 2.465609 3.693682 4.214288 9 H 3.480683 2.183308 1.090057 2.135154 3.439248 10 H 3.944710 3.456790 2.137025 1.089570 2.181627 11 H 3.456845 3.944666 3.396275 2.181622 1.089571 12 H 2.183342 3.480668 3.920132 3.439244 2.135148 13 H 2.175994 2.810087 4.247621 4.942386 4.615145 14 H 2.810038 2.175878 3.455457 4.614914 4.942230 15 S 2.772162 2.771064 3.899076 4.706483 4.707209 16 O 3.871086 3.870179 5.115897 6.035944 6.036600 17 O 3.250993 3.249449 3.940476 4.497585 4.498802 18 H 2.142613 3.443486 4.624190 4.856783 4.049638 19 H 3.443388 2.142561 2.713089 4.049552 4.856717 6 7 8 9 10 6 C 0.000000 7 C 2.465622 0.000000 8 C 3.756238 2.837368 0.000000 9 H 3.920134 4.625411 2.679356 0.000000 10 H 3.396271 5.302083 4.596343 2.494931 0.000000 11 H 2.137021 4.596352 5.302052 4.308039 2.461970 12 H 1.090055 2.679341 4.625356 5.010018 4.308038 13 H 3.455714 1.085639 2.700776 4.955462 6.026133 14 H 4.247567 2.701137 1.085694 3.708836 5.568175 15 S 3.900764 2.402653 2.400000 4.398796 5.670963 16 O 5.117394 3.117583 3.115199 5.501967 7.013325 17 O 3.943148 3.248614 3.245484 4.437283 5.325577 18 H 2.713202 1.084123 3.902891 5.565265 5.917755 19 H 4.624137 3.902931 1.084140 2.479947 4.777187 11 12 13 14 15 11 H 0.000000 12 H 2.494931 0.000000 13 H 5.568442 3.709127 0.000000 14 H 6.025972 4.955461 2.155693 0.000000 15 S 5.671999 4.401467 2.475428 2.474804 0.000000 16 O 7.014296 5.504447 2.712707 2.712048 1.424657 17 O 5.327342 4.441522 3.674201 3.673313 1.422579 18 H 4.777281 2.480079 1.795526 3.729022 3.013628 19 H 5.917696 5.565225 3.728622 1.795582 3.010057 16 17 18 19 16 O 0.000000 17 O 2.577610 0.000000 18 H 3.602275 3.658963 0.000000 19 H 3.598802 3.654234 4.954371 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 -0.651671 0.734982 -0.654684 2 6 0 -0.650694 -0.731716 -0.657262 3 6 0 -1.795684 -1.415308 -0.061150 4 6 0 -2.839475 -0.727367 0.455915 5 6 0 -2.840557 0.723632 0.458352 6 6 0 -1.797779 1.414861 -0.056344 7 6 0 0.473808 1.421794 -1.015061 8 6 0 0.475833 -1.415569 -1.020024 9 1 0 -1.777856 -2.505213 -0.064769 10 1 0 -3.702473 -1.234223 0.886606 11 1 0 -3.704328 1.227743 0.890713 12 1 0 -1.781585 2.504796 -0.056323 13 1 0 1.194532 1.082599 -1.752703 14 1 0 1.195162 -1.073088 -1.757591 15 16 0 1.810041 -0.000636 0.386337 16 8 0 3.118937 0.000909 -0.176191 17 8 0 1.406690 -0.004646 1.750530 18 1 0 0.582388 2.479985 -0.805863 19 1 0 0.585808 -2.474377 -0.814622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9765320 0.7023687 0.6576357 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.231479926761 1.388914536506 -1.237173549479 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.229633506337 -1.382743003040 -1.242045263449 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.393350957593 -2.674544793009 -0.115556838923 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -5.365830161669 -1.374524819862 0.861554403978 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.367875001645 1.367465909112 0.866159666564 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.397310238706 2.673699526548 -0.106474815128 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 0.895367077570 2.686801242522 -1.918187384070 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 0.899194078629 -2.675037766843 -1.927566094867 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -3.359660802692 -4.734166751951 -0.122395757798 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -6.996659980299 -2.332343941634 1.675442441877 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -7.000165687477 2.320097546643 1.683203547104 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.366708131117 4.733378180939 -0.106435130879 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 2.257338091506 2.045815664514 -3.312128748184 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.258528851179 -2.027842393640 -3.321365729521 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.420481650518 -0.001201756741 0.730071039104 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 5.893936626781 0.001718011128 -0.332952822976 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 2.658258725524 -0.008779601982 3.308022201504 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.100553427091 4.686492440502 -1.522860456522 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 1.107016824147 -4.675894902305 -1.539412567720 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5394719435 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) = 0.365985596937E-02 A.U. after 21 cycles NFock= 20 Conv=0.65D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=9.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.87D-04 Max=5.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=7.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=5.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.72D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=3.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.70D-08 Max=8.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.39D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.71D-09 Max=2.43D-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 -- -1.17793 -1.10892 -1.09292 -1.03210 -0.99875 Alpha occ. eigenvalues -- -0.91167 -0.85770 -0.78177 -0.73635 -0.73065 Alpha occ. eigenvalues -- -0.64127 -0.62064 -0.60247 -0.55273 -0.55240 Alpha occ. eigenvalues -- -0.54178 -0.53769 -0.53233 -0.52072 -0.51069 Alpha occ. eigenvalues -- -0.48245 -0.46646 -0.44272 -0.43358 -0.43045 Alpha occ. eigenvalues -- -0.41482 -0.40142 -0.33012 -0.32982 Alpha virt. eigenvalues -- -0.05271 -0.01505 0.01758 0.02747 0.04332 Alpha virt. eigenvalues -- 0.08166 0.10367 0.12926 0.13320 0.14636 Alpha virt. eigenvalues -- 0.15851 0.17095 0.17724 0.18396 0.19706 Alpha virt. eigenvalues -- 0.19768 0.20260 0.20414 0.20836 0.21373 Alpha virt. eigenvalues -- 0.21490 0.21494 0.22090 0.29296 0.29756 Alpha virt. eigenvalues -- 0.30425 0.30755 0.34139 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.10892 -1.09292 -1.03210 -0.99875 1 1 C 1S 0.05947 0.41254 -0.05947 -0.25024 -0.30311 2 1PX 0.02480 -0.02778 0.00146 -0.18463 -0.00182 3 1PY -0.00959 -0.05808 0.00532 0.02464 -0.20448 4 1PZ 0.00322 0.03203 0.00486 0.06838 -0.01761 5 2 C 1S 0.05958 0.41265 -0.05941 -0.25057 0.30266 6 1PX 0.02486 -0.02783 0.00148 -0.18467 0.00193 7 1PY 0.00954 0.05786 -0.00537 -0.02492 -0.20460 8 1PZ 0.00327 0.03225 0.00486 0.06830 0.01698 9 3 C 1S 0.01786 0.32702 -0.04634 0.17574 0.37963 10 1PX 0.00943 0.01672 -0.00048 -0.15197 0.03754 11 1PY 0.00697 0.11566 -0.01557 0.06410 0.00335 12 1PZ -0.00276 -0.00774 0.00196 0.07148 -0.01797 13 4 C 1S 0.00843 0.29660 -0.04427 0.38840 0.17172 14 1PX 0.00560 0.09836 -0.01329 0.03813 0.07563 15 1PY 0.00157 0.04417 -0.00659 0.06379 -0.11861 16 1PZ -0.00230 -0.04880 0.00713 -0.02040 -0.03754 17 5 C 1S 0.00843 0.29658 -0.04428 0.38851 -0.17137 18 1PX 0.00560 0.09841 -0.01331 0.03828 -0.07546 19 1PY -0.00156 -0.04388 0.00654 -0.06358 -0.11891 20 1PZ -0.00230 -0.04893 0.00716 -0.02064 0.03713 21 6 C 1S 0.01781 0.32695 -0.04640 0.17604 -0.37956 22 1PX 0.00941 0.01686 -0.00052 -0.15180 -0.03773 23 1PY -0.00695 -0.11560 0.01557 -0.06457 0.00321 24 1PZ -0.00278 -0.00811 0.00201 0.07123 0.01806 25 7 C 1S 0.06487 0.20210 -0.05218 -0.31609 -0.30581 26 1PX 0.00746 -0.08850 -0.00005 0.05438 0.10093 27 1PY -0.02609 -0.06611 0.01401 0.08014 -0.00011 28 1PZ 0.01745 0.03090 0.00563 -0.01033 -0.03645 29 8 C 1S 0.06515 0.20222 -0.05216 -0.31653 0.30541 30 1PX 0.00751 -0.08864 -0.00009 0.05461 -0.10082 31 1PY 0.02607 0.06588 -0.01403 -0.08004 -0.00051 32 1PZ 0.01767 0.03114 0.00565 -0.01064 0.03642 33 9 H 1S 0.00604 0.10012 -0.01468 0.04594 0.17352 34 10 H 1S 0.00151 0.08416 -0.01304 0.14439 0.06900 35 11 H 1S 0.00150 0.08416 -0.01305 0.14443 -0.06885 36 12 H 1S 0.00602 0.10009 -0.01470 0.04608 -0.17351 37 13 H 1S 0.03816 0.07058 -0.03731 -0.14282 -0.09347 38 14 H 1S 0.03826 0.07061 -0.03733 -0.14296 0.09332 39 15 S 1S 0.63464 -0.02826 -0.00761 -0.01950 0.00000 40 1PX 0.15087 -0.11787 -0.30442 0.09405 -0.00006 41 1PY -0.00053 -0.00008 -0.00104 -0.00004 -0.04629 42 1PZ 0.14314 0.00117 0.36810 0.06973 -0.00023 43 1D 0 0.04219 0.00529 0.07537 0.00327 -0.00001 44 1D+1 -0.07577 0.01503 0.00894 -0.01560 0.00003 45 1D-1 -0.00036 0.00002 -0.00026 -0.00005 0.00346 46 1D+2 0.05256 -0.01223 -0.04287 0.00720 0.00000 47 1D-2 0.00022 -0.00003 -0.00002 0.00002 0.00411 48 16 O 1S 0.42888 -0.15465 -0.57052 0.08840 -0.00003 49 1PX -0.22564 0.04674 0.17781 -0.00903 0.00000 50 1PY -0.00037 0.00007 0.00013 -0.00005 -0.01111 51 1PZ 0.12555 -0.03189 -0.04557 0.03023 -0.00005 52 17 O 1S 0.44656 0.02100 0.58735 0.05910 -0.00018 53 1PX 0.09965 -0.01861 0.03120 0.02523 -0.00004 54 1PY 0.00069 0.00001 0.00053 0.00005 -0.01099 55 1PZ -0.24405 -0.00849 -0.18036 -0.00462 0.00000 56 18 H 1S 0.02188 0.06584 -0.01751 -0.10589 -0.14131 57 19 H 1S 0.02202 0.06589 -0.01749 -0.10608 0.14119 6 7 8 9 10 O O O O O Eigenvalues -- -0.91167 -0.85770 -0.78177 -0.73635 -0.73065 1 1 C 1S 0.13232 -0.19608 0.20834 -0.20951 -0.03104 2 1PX 0.15807 0.21434 0.03931 0.13580 -0.02896 3 1PY 0.08701 0.07002 -0.31055 -0.12326 -0.04551 4 1PZ -0.06081 -0.08564 -0.03257 -0.06518 0.05758 5 2 C 1S -0.13199 -0.19630 0.20838 0.20985 -0.02869 6 1PX -0.15825 0.21436 0.03889 -0.13516 -0.03072 7 1PY 0.08661 -0.06928 0.31069 -0.12427 0.04390 8 1PZ 0.06113 -0.08587 -0.03149 0.06406 0.05866 9 3 C 1S 0.28501 -0.19008 -0.28798 0.12792 0.04049 10 1PX -0.16692 -0.14910 0.01943 0.25934 -0.00951 11 1PY 0.01319 -0.01654 0.19903 -0.01220 0.00987 12 1PZ 0.07916 0.08112 -0.01372 -0.13315 0.01511 13 4 C 1S 0.28267 0.29433 0.10064 -0.24284 -0.03411 14 1PX 0.06469 -0.15445 -0.10669 0.06768 0.05542 15 1PY -0.18674 0.11668 0.20234 0.14955 -0.03083 16 1PZ -0.03332 0.07905 0.05128 -0.03450 -0.02285 17 5 C 1S -0.28293 0.29411 0.10066 0.24328 -0.03124 18 1PX -0.06434 -0.15430 -0.10639 -0.06860 0.05450 19 1PY -0.18688 -0.11732 -0.20266 0.14894 0.03275 20 1PZ 0.03265 0.07866 0.05060 0.03529 -0.02231 21 6 C 1S -0.28493 -0.19018 -0.28798 -0.12843 0.03888 22 1PX 0.16706 -0.14894 0.01970 -0.25922 -0.01255 23 1PY 0.01369 0.01605 -0.19896 -0.01290 -0.01009 24 1PZ -0.07920 0.08108 -0.01438 0.13292 0.01661 25 7 C 1S 0.35614 0.27996 -0.17005 0.24610 -0.08146 26 1PX -0.03161 0.10691 -0.06107 0.20060 0.06885 27 1PY 0.00091 0.00987 -0.17598 0.06895 -0.05017 28 1PZ 0.00387 -0.05026 0.01314 -0.08932 0.04228 29 8 C 1S -0.35613 0.27972 -0.17002 -0.24494 -0.08465 30 1PX 0.03150 0.10701 -0.06135 -0.20142 0.06663 31 1PY 0.00103 -0.00954 0.17588 0.06776 0.05109 32 1PZ -0.00381 -0.05033 0.01379 0.08908 0.04383 33 9 H 1S 0.11781 -0.07520 -0.24919 0.06801 0.01113 34 10 H 1S 0.13853 0.18909 0.05216 -0.19306 -0.03960 35 11 H 1S -0.13867 0.18896 0.05218 0.19356 -0.03728 36 12 H 1S -0.11778 -0.07525 -0.24920 -0.06814 0.01028 37 13 H 1S 0.14523 0.19380 -0.08303 0.20843 -0.01321 38 14 H 1S -0.14528 0.19369 -0.08303 -0.20812 -0.01591 39 15 S 1S -0.00012 0.08801 -0.00315 -0.00307 0.50636 40 1PX 0.00016 -0.07567 -0.00549 0.00049 -0.06593 41 1PY 0.06494 0.00003 0.00015 0.08629 0.00067 42 1PZ 0.00033 -0.06816 0.00266 0.00069 -0.05649 43 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1.13242 26 1PX 1.05902 27 1PY 1.13189 28 1PZ 1.08207 29 8 C 1S 1.13242 30 1PX 1.05899 31 1PY 1.13235 32 1PZ 1.08198 33 9 H 1S 0.84417 34 10 H 1S 0.84963 35 11 H 1S 0.84962 36 12 H 1S 0.84418 37 13 H 1S 0.82373 38 14 H 1S 0.82365 39 15 S 1S 1.83093 40 1PX 0.82203 41 1PY 0.75676 42 1PZ 0.81315 43 1D 0 0.10834 44 1D+1 0.21012 45 1D-1 0.05388 46 1D+2 0.07009 47 1D-2 0.04510 48 16 O 1S 1.87409 49 1PX 1.52458 50 1PY 1.63182 51 1PZ 1.62992 52 17 O 1S 1.87450 53 1PX 1.65713 54 1PY 1.62293 55 1PZ 1.47682 56 18 H 1S 0.83431 57 19 H 1S 0.83427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.943785 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.943656 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173550 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124262 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124348 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173490 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.405401 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.405733 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844171 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849627 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849622 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844184 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.823730 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823652 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.710411 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.660410 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.631386 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834310 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834270 Mulliken charges: 1 1 C 0.056215 2 C 0.056344 3 C -0.173550 4 C -0.124262 5 C -0.124348 6 C -0.173490 7 C -0.405401 8 C -0.405733 9 H 0.155829 10 H 0.150373 11 H 0.150378 12 H 0.155816 13 H 0.176270 14 H 0.176348 15 S 1.289589 16 O -0.660410 17 O -0.631386 18 H 0.165690 19 H 0.165730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056215 2 C 0.056344 3 C -0.017721 4 C 0.026111 5 C 0.026029 6 C -0.017674 7 C -0.063441 8 C -0.063656 15 S 1.289589 16 O -0.660410 17 O -0.631386 APT charges: 1 1 C 0.056215 2 C 0.056344 3 C -0.173550 4 C -0.124262 5 C -0.124348 6 C -0.173490 7 C -0.405401 8 C -0.405733 9 H 0.155829 10 H 0.150373 11 H 0.150378 12 H 0.155816 13 H 0.176270 14 H 0.176348 15 S 1.289589 16 O -0.660410 17 O -0.631386 18 H 0.165690 19 H 0.165730 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056215 2 C 0.056344 3 C -0.017721 4 C 0.026111 5 C 0.026029 6 C -0.017674 7 C -0.063441 8 C -0.063656 15 S 1.289589 16 O -0.660410 17 O -0.631386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2684 Y= 0.0061 Z= -1.9174 Tot= 3.7894 N-N= 3.375394719435D+02 E-N=-6.031879525188D+02 KE=-3.433706827739D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177935 -0.910516 2 O -1.108917 -1.100614 3 O -1.092920 -0.872813 4 O -1.032104 -1.025086 5 O -0.998746 -1.003547 6 O -0.911666 -0.910711 7 O -0.857697 -0.858765 8 O -0.781769 -0.776730 9 O -0.736353 -0.735696 10 O -0.730651 -0.606470 11 O -0.641270 -0.624129 12 O -0.620637 -0.576959 13 O -0.602473 -0.607989 14 O -0.552730 -0.468576 15 O -0.552398 -0.404415 16 O -0.541778 -0.436028 17 O -0.537686 -0.519536 18 O -0.532327 -0.419012 19 O -0.520717 -0.531254 20 O -0.510691 -0.481346 21 O -0.482449 -0.441374 22 O -0.466462 -0.448578 23 O -0.442723 -0.438136 24 O -0.433579 -0.269481 25 O -0.430446 -0.269656 26 O -0.414823 -0.386303 27 O -0.401421 -0.406913 28 O -0.330118 -0.347978 29 O -0.329818 -0.289924 30 V -0.052707 -0.298306 31 V -0.015048 -0.167452 32 V 0.017584 -0.260495 33 V 0.027468 -0.237269 34 V 0.043324 -0.100272 35 V 0.081665 -0.238678 36 V 0.103666 -0.033962 37 V 0.129257 -0.215957 38 V 0.133203 -0.208738 39 V 0.146357 -0.229971 40 V 0.158512 -0.196560 41 V 0.170948 -0.215671 42 V 0.177241 -0.197555 43 V 0.183955 -0.208558 44 V 0.197063 -0.235282 45 V 0.197678 -0.221281 46 V 0.202599 -0.239904 47 V 0.204136 -0.242496 48 V 0.208362 -0.268374 49 V 0.213726 -0.225696 50 V 0.214896 -0.230031 51 V 0.214939 -0.231299 52 V 0.220904 -0.230883 53 V 0.292963 -0.070802 54 V 0.297558 -0.123971 55 V 0.304253 -0.090483 56 V 0.307548 -0.106294 57 V 0.341386 -0.038201 Total kinetic energy from orbitals=-3.433706827739D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.740 0.083 80.229 -31.124 -0.020 56.419 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 0.000062964 0.000048268 -0.000015428 2 6 -0.000003929 0.000010296 0.000004207 3 6 -0.000062284 -0.000062480 0.000032799 4 6 0.000025898 0.000044865 -0.000012090 5 6 0.000028202 -0.000045023 -0.000012832 6 6 -0.000048582 0.000061149 0.000025571 7 6 -0.002810340 0.002865952 -0.002854235 8 6 -0.002771775 -0.002942322 -0.002939765 9 1 0.000005655 0.000026135 -0.000004331 10 1 0.000001118 -0.000011344 -0.000001447 11 1 0.000001429 0.000011594 -0.000001708 12 1 0.000006669 -0.000026658 -0.000004998 13 1 -0.000002597 0.000039005 -0.000010596 14 1 0.000007062 -0.000039510 -0.000013440 15 16 0.005560243 0.000029191 0.005759597 16 8 -0.000084594 -0.000001165 0.000051014 17 8 0.000021212 0.000000390 0.000012564 18 1 0.000027736 0.000000047 -0.000007712 19 1 0.000035914 -0.000008390 -0.000007171 ------------------------------------------------------------------- Cartesian Forces: Max 0.005759597 RMS 0.001410341 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003636166 RMS 0.000558135 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 --- -0.02366 0.00520 0.00593 0.00694 0.00822 Eigenvalues --- 0.00862 0.01057 0.01386 0.01495 0.01608 Eigenvalues --- 0.01730 0.01966 0.02020 0.02226 0.02303 Eigenvalues --- 0.02551 0.02864 0.03013 0.03195 0.03509 Eigenvalues --- 0.03569 0.04275 0.06525 0.07908 0.10214 Eigenvalues --- 0.10354 0.10915 0.11042 0.11054 0.11462 Eigenvalues --- 0.14751 0.14851 0.15958 0.22832 0.23462 Eigenvalues --- 0.25900 0.26180 0.26982 0.27102 0.27500 Eigenvalues --- 0.27975 0.30262 0.36669 0.38658 0.42318 Eigenvalues --- 0.49911 0.52530 0.57292 0.61400 0.64382 Eigenvalues --- 0.70772 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D9 D22 1 -0.51715 -0.51697 -0.30440 0.30411 -0.24364 D12 R19 R20 A29 A41 1 0.24347 -0.12705 -0.12681 0.10392 -0.08399 RFO step: Lambda0=1.062163237D-03 Lambda=-2.55268497D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02174362 RMS(Int)= 0.00058199 Iteration 2 RMS(Cart)= 0.00051583 RMS(Int)= 0.00019060 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00019060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77166 0.00068 0.00000 -0.01422 -0.01443 2.75723 R2 2.76043 0.00000 0.00000 -0.00697 -0.00701 2.75342 R3 2.58298 0.00029 0.00000 0.01503 0.01497 2.59794 R4 2.76033 0.00002 0.00000 -0.00689 -0.00692 2.75340 R5 2.58300 0.00038 0.00000 0.01505 0.01497 2.59797 R6 2.55646 0.00000 0.00000 0.00414 0.00418 2.56063 R7 2.05991 -0.00003 0.00000 -0.00033 -0.00033 2.05958 R8 2.74200 0.00003 0.00000 -0.00595 -0.00588 2.73612 R9 2.05899 0.00000 0.00000 -0.00006 -0.00006 2.05893 R10 2.55644 0.00000 0.00000 0.00415 0.00419 2.56063 R11 2.05899 0.00000 0.00000 -0.00006 -0.00006 2.05893 R12 2.05991 -0.00003 0.00000 -0.00033 -0.00033 2.05958 R13 2.05156 -0.00007 0.00000 0.00048 0.00065 2.05221 R14 4.54036 0.00359 0.00000 -0.08393 -0.08408 4.45627 R15 2.04869 0.00000 0.00000 0.00001 0.00001 2.04870 R16 2.05167 -0.00007 0.00000 0.00041 0.00056 2.05222 R17 4.53534 0.00364 0.00000 -0.07917 -0.07931 4.45603 R18 2.04873 0.00001 0.00000 -0.00001 -0.00001 2.04872 R19 4.67788 0.00094 0.00000 0.00027 0.00042 4.67830 R20 4.67670 0.00096 0.00000 0.00132 0.00147 4.67817 R21 2.69221 -0.00010 0.00000 0.00287 0.00287 2.69509 R22 2.68828 0.00001 0.00000 0.00361 0.00361 2.69190 A1 2.05632 -0.00006 0.00000 0.00305 0.00313 2.05945 A2 2.09609 0.00009 0.00000 -0.00637 -0.00690 2.08919 A3 2.11785 -0.00001 0.00000 0.00110 0.00146 2.11931 A4 2.05641 -0.00006 0.00000 0.00298 0.00307 2.05948 A5 2.09592 0.00007 0.00000 -0.00625 -0.00678 2.08914 A6 2.11789 0.00002 0.00000 0.00107 0.00144 2.11933 A7 2.12093 -0.00003 0.00000 -0.00212 -0.00222 2.11871 A8 2.04176 0.00001 0.00000 0.00298 0.00303 2.04479 A9 2.12039 0.00002 0.00000 -0.00089 -0.00084 2.11955 A10 2.10568 0.00008 0.00000 -0.00097 -0.00096 2.10472 A11 2.12427 -0.00005 0.00000 -0.00161 -0.00161 2.12266 A12 2.05323 -0.00003 0.00000 0.00258 0.00257 2.05580 A13 2.10568 0.00008 0.00000 -0.00096 -0.00096 2.10472 A14 2.05322 -0.00003 0.00000 0.00258 0.00258 2.05580 A15 2.12428 -0.00005 0.00000 -0.00162 -0.00162 2.12265 A16 2.12095 -0.00002 0.00000 -0.00214 -0.00224 2.11871 A17 2.04174 0.00000 0.00000 0.00299 0.00304 2.04478 A18 2.12040 0.00002 0.00000 -0.00089 -0.00084 2.11955 A19 2.17583 0.00011 0.00000 -0.00848 -0.00923 2.16660 A20 1.57747 0.00066 0.00000 0.02114 0.02137 1.59884 A21 2.12005 0.00010 0.00000 -0.00569 -0.00569 2.11436 A22 1.94936 -0.00003 0.00000 0.00111 0.00069 1.95005 A23 1.99282 -0.00021 0.00000 -0.01873 -0.01884 1.97398 A24 2.17552 0.00011 0.00000 -0.00826 -0.00898 2.16654 A25 1.57849 0.00064 0.00000 0.02024 0.02045 1.59894 A26 2.11992 0.00012 0.00000 -0.00560 -0.00559 2.11433 A27 1.94935 -0.00004 0.00000 0.00110 0.00070 1.95005 A28 1.99146 -0.00020 0.00000 -0.01725 -0.01737 1.97410 A29 1.26408 -0.00079 0.00000 0.01885 0.01851 1.28259 A30 1.17351 -0.00042 0.00000 0.01675 0.01688 1.19039 A31 1.85460 0.00020 0.00000 0.02012 0.01990 1.87450 A32 1.98593 0.00005 0.00000 -0.00579 -0.00567 1.98026 A33 1.17386 -0.00043 0.00000 0.01638 0.01655 1.19041 A34 1.85460 0.00020 0.00000 0.02014 0.01992 1.87452 A35 1.98521 0.00006 0.00000 -0.00484 -0.00472 1.98049 A36 0.90113 -0.00004 0.00000 0.01390 0.01461 0.91574 A37 1.45733 0.00025 0.00000 0.02114 0.02110 1.47843 A38 2.43315 -0.00016 0.00000 -0.00281 -0.00304 2.43011 A39 1.45723 0.00025 0.00000 0.02125 0.02121 1.47844 A40 2.43269 -0.00016 0.00000 -0.00213 -0.00232 2.43037 A41 2.26418 -0.00005 0.00000 -0.02511 -0.02515 2.23903 D1 -0.00019 0.00000 0.00000 0.00028 0.00028 0.00009 D2 -2.97179 -0.00019 0.00000 0.01439 0.01425 -2.95754 D3 2.97166 0.00019 0.00000 -0.01405 -0.01391 2.95774 D4 0.00005 0.00000 0.00000 0.00006 0.00006 0.00011 D5 -0.02142 0.00006 0.00000 -0.00455 -0.00456 -0.02598 D6 3.13527 0.00006 0.00000 -0.00199 -0.00200 3.13328 D7 -2.99103 -0.00014 0.00000 0.01073 0.01075 -2.98029 D8 0.16566 -0.00014 0.00000 0.01329 0.01331 0.17896 D9 0.56946 -0.00090 0.00000 0.08764 0.08734 0.65680 D10 -0.81288 0.00006 0.00000 0.02461 0.02448 -0.78840 D11 -2.88930 -0.00019 0.00000 0.03461 0.03450 -2.85479 D12 -2.74797 -0.00071 0.00000 0.07295 0.07277 -2.67520 D13 2.15287 0.00025 0.00000 0.00992 0.00991 2.16278 D14 0.07645 0.00000 0.00000 0.01992 0.01994 0.09639 D15 0.02169 -0.00006 0.00000 0.00415 0.00416 0.02585 D16 -3.13501 -0.00006 0.00000 0.00161 0.00162 -3.13339 D17 2.99104 0.00014 0.00000 -0.01089 -0.01090 2.98013 D18 -0.16566 0.00014 0.00000 -0.01344 -0.01345 -0.17911 D19 -0.57117 0.00092 0.00000 -0.08613 -0.08584 -0.65701 D20 0.81399 -0.00007 0.00000 -0.02582 -0.02567 0.78832 D21 2.88941 0.00018 0.00000 -0.03462 -0.03450 2.85490 D22 2.74652 0.00073 0.00000 -0.07167 -0.07150 2.67502 D23 -2.15151 -0.00026 0.00000 -0.01135 -0.01133 -2.16284 D24 -0.07609 -0.00001 0.00000 -0.02015 -0.02016 -0.09625 D25 -0.02217 0.00006 0.00000 -0.00441 -0.00440 -0.02658 D26 3.12386 0.00002 0.00000 -0.00373 -0.00373 3.12013 D27 3.13520 0.00006 0.00000 -0.00178 -0.00178 3.13342 D28 -0.00195 0.00002 0.00000 -0.00111 -0.00111 -0.00306 D29 -0.00005 0.00000 0.00000 0.00008 0.00008 0.00003 D30 -3.13736 -0.00004 0.00000 0.00072 0.00072 -3.13664 D31 3.13728 0.00004 0.00000 -0.00058 -0.00058 3.13670 D32 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 D33 0.02214 -0.00006 0.00000 0.00444 0.00444 0.02658 D34 -3.13523 -0.00006 0.00000 0.00180 0.00180 -3.13343 D35 -3.12391 -0.00002 0.00000 0.00378 0.00378 -3.12012 D36 0.00191 -0.00002 0.00000 0.00114 0.00115 0.00305 D37 0.89344 -0.00049 0.00000 -0.01648 -0.01652 0.87692 D38 1.36177 -0.00053 0.00000 -0.01704 -0.01719 1.34458 D39 2.67947 -0.00051 0.00000 0.00422 0.00443 2.68390 D40 -1.00517 -0.00026 0.00000 -0.01894 -0.01891 -1.02408 D41 3.07717 -0.00007 0.00000 -0.01735 -0.01750 3.05966 D42 -2.73768 -0.00011 0.00000 -0.01791 -0.01818 -2.75586 D43 -1.41998 -0.00010 0.00000 0.00335 0.00344 -1.41654 D44 1.17856 0.00015 0.00000 -0.01980 -0.01989 1.15866 D45 -0.89349 0.00050 0.00000 0.01654 0.01659 -0.87690 D46 -1.36156 0.00054 0.00000 0.01684 0.01702 -1.34454 D47 -2.67952 0.00052 0.00000 -0.00414 -0.00433 -2.68385 D48 1.00606 0.00027 0.00000 0.01775 0.01775 1.02381 D49 -3.07719 0.00008 0.00000 0.01736 0.01749 -3.05970 D50 2.73792 0.00011 0.00000 0.01765 0.01793 2.75585 D51 1.41996 0.00009 0.00000 -0.00333 -0.00343 1.41654 D52 -1.17764 -0.00015 0.00000 0.01856 0.01865 -1.15899 Item Value Threshold Converged? Maximum Force 0.003636 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.102803 0.001800 NO RMS Displacement 0.021754 0.001200 NO Predicted change in Energy= 4.247605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656714 0.730805 -0.648295 2 6 0 -0.656026 -0.728258 -0.651140 3 6 0 -1.798856 -1.413968 -0.062325 4 6 0 -2.849028 -0.725871 0.447348 5 6 0 -2.849686 0.722017 0.450243 6 6 0 -1.800161 1.413107 -0.056701 7 6 0 0.486321 1.413194 -0.991535 8 6 0 0.487734 -1.408174 -0.996918 9 1 0 -1.780484 -2.503691 -0.064715 10 1 0 -3.714269 -1.235066 0.870630 11 1 0 -3.715379 1.228726 0.875580 12 1 0 -1.782786 2.502847 -0.054737 13 1 0 1.172657 1.098669 -1.772163 14 1 0 1.173717 -1.089965 -1.776371 15 16 0 1.812758 0.000496 0.352251 16 8 0 3.129028 0.002205 -0.196760 17 8 0 1.428575 -0.002089 1.723955 18 1 0 0.605671 2.463646 -0.751462 19 1 0 0.608024 -2.459473 -0.761019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459066 0.000000 3 C 2.499580 1.457038 0.000000 4 C 2.851067 2.452741 1.355029 0.000000 5 C 2.452751 2.851049 2.435036 1.447891 0.000000 6 C 1.457049 2.499569 2.827081 2.435039 1.355027 7 C 1.374772 2.450845 3.752107 4.215512 3.699377 8 C 2.450822 1.374786 2.470222 3.699382 4.215491 9 H 3.473527 2.181848 1.089881 2.136501 3.437087 10 H 3.939597 3.453330 2.138040 1.089536 2.180460 11 H 3.453340 3.939581 3.396551 2.180458 1.089537 12 H 2.181854 3.473518 3.916855 3.437089 2.136501 13 H 2.178302 2.817523 4.250504 4.942583 4.610878 14 H 2.817487 2.178288 3.446610 4.610853 4.942556 15 S 2.762740 2.762747 3.900812 4.718993 4.718959 16 O 3.881570 3.881581 5.129100 6.056577 6.056547 17 O 3.242396 3.242523 3.949747 4.522330 4.522188 18 H 2.146392 3.433685 4.614385 4.852330 4.051772 19 H 3.433678 2.146393 2.715571 4.051757 4.852298 6 7 8 9 10 6 C 0.000000 7 C 2.470206 0.000000 8 C 3.752079 2.821373 0.000000 9 H 3.916856 4.619458 2.685885 0.000000 10 H 3.396553 5.303386 4.601579 2.494755 0.000000 11 H 2.138038 4.601569 5.303363 4.308006 2.463798 12 H 1.089881 2.685849 4.619422 5.006549 4.308007 13 H 3.446640 1.085985 2.711897 4.961191 6.026004 14 H 4.250481 2.711879 1.085990 3.695361 5.560582 15 S 3.900755 2.358158 2.358028 4.399568 5.687122 16 O 5.129051 3.099428 3.099331 5.513643 7.035686 17 O 3.949462 3.203865 3.203967 4.444705 5.356980 18 H 2.715576 1.084126 3.881385 5.553359 5.913843 19 H 4.614358 3.881430 1.084135 2.488326 4.779505 11 12 13 14 15 11 H 0.000000 12 H 2.494752 0.000000 13 H 5.560608 3.695391 0.000000 14 H 6.025980 4.961173 2.188638 0.000000 15 S 5.687066 4.399470 2.475651 2.475583 0.000000 16 O 7.035637 5.513557 2.740715 2.740666 1.426178 17 O 5.356763 4.444242 3.674235 3.674330 1.424491 18 H 4.779516 2.488311 1.796237 3.741827 2.956746 19 H 5.913805 5.553327 3.741871 1.796246 2.956722 16 17 18 19 16 O 0.000000 17 O 2.565289 0.000000 18 H 3.568433 3.589528 0.000000 19 H 3.568432 3.589865 4.923129 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 -0.656169 0.729445 -0.645235 2 6 0 -0.656204 -0.729620 -0.645065 3 6 0 -1.801757 -1.413547 -0.059476 4 6 0 -2.853640 -0.723879 0.444513 5 6 0 -2.853581 0.724012 0.444418 6 6 0 -1.801662 1.413534 -0.059691 7 6 0 0.488592 1.410558 -0.985244 8 6 0 0.488606 -1.410815 -0.984799 9 1 0 -1.783924 -2.503281 -0.059542 10 1 0 -3.720846 -1.231770 0.865333 11 1 0 -3.720737 1.232027 0.865194 12 1 0 -1.783747 2.503267 -0.059905 13 1 0 1.177928 1.094082 -1.762432 14 1 0 1.177903 -1.094557 -1.762118 15 16 0 1.808858 -0.000017 0.366823 16 8 0 3.127344 -0.000094 -0.176849 17 8 0 1.419116 0.000421 1.736959 18 1 0 0.607496 2.461445 -0.746857 19 1 0 0.607410 -2.461684 -0.746244 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0123072 0.7017210 0.6547863 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8265237599 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001137 0.000128 0.000160 Ang= 0.13 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) = 0.397898071890E-02 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001378751 -0.001060746 0.000588404 2 6 -0.001365542 0.001058493 0.000590785 3 6 0.000469972 0.000017083 -0.000402490 4 6 -0.000255132 0.000539962 0.000106900 5 6 -0.000255637 -0.000540679 0.000105440 6 6 0.000472181 -0.000015803 -0.000406710 7 6 0.002010294 0.000117627 0.000538646 8 6 0.001993072 -0.000125009 0.000525438 9 1 0.000006036 0.000009635 0.000008103 10 1 0.000013319 0.000007467 0.000008357 11 1 0.000013551 -0.000007541 0.000008395 12 1 0.000005863 -0.000009539 0.000008104 13 1 -0.000176693 0.000066746 -0.000275314 14 1 -0.000172939 -0.000066408 -0.000272407 15 16 -0.001199071 0.000008217 -0.000902137 16 8 -0.000160860 -0.000001959 0.000021139 17 8 0.000089338 -0.000003349 -0.000163178 18 1 -0.000056714 0.000043863 -0.000045929 19 1 -0.000052288 -0.000038061 -0.000041546 ------------------------------------------------------------------- Cartesian Forces: Max 0.002010294 RMS 0.000582964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001289967 RMS 0.000241092 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 --- -0.03296 0.00520 0.00593 0.00697 0.00822 Eigenvalues --- 0.00862 0.01057 0.01386 0.01599 0.01608 Eigenvalues --- 0.01730 0.01965 0.02035 0.02226 0.02303 Eigenvalues --- 0.02550 0.02864 0.03013 0.03188 0.03508 Eigenvalues --- 0.03589 0.04319 0.06517 0.07895 0.10201 Eigenvalues --- 0.10354 0.10915 0.11042 0.11054 0.11457 Eigenvalues --- 0.14751 0.14850 0.15954 0.22825 0.23454 Eigenvalues --- 0.25899 0.26180 0.26976 0.27100 0.27499 Eigenvalues --- 0.27975 0.30250 0.36559 0.38657 0.42315 Eigenvalues --- 0.49911 0.52525 0.57288 0.61273 0.64382 Eigenvalues --- 0.70767 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.52272 -0.52150 0.30037 -0.30015 0.24723 D22 R19 R20 A29 R5 1 -0.24700 -0.11446 -0.11410 0.10690 0.08497 RFO step: Lambda0=7.866726810D-05 Lambda=-2.32348932D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00442910 RMS(Int)= 0.00002176 Iteration 2 RMS(Cart)= 0.00002248 RMS(Int)= 0.00000801 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75723 -0.00064 0.00000 0.00180 0.00179 2.75902 R2 2.75342 -0.00035 0.00000 0.00062 0.00062 2.75404 R3 2.59794 0.00129 0.00000 -0.00121 -0.00121 2.59673 R4 2.75340 -0.00035 0.00000 0.00063 0.00063 2.75404 R5 2.59797 0.00128 0.00000 -0.00122 -0.00123 2.59674 R6 2.56063 0.00028 0.00000 -0.00029 -0.00029 2.56034 R7 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R8 2.73612 -0.00046 0.00000 0.00024 0.00024 2.73636 R9 2.05893 -0.00001 0.00000 0.00000 0.00000 2.05892 R10 2.56063 0.00028 0.00000 -0.00029 -0.00029 2.56034 R11 2.05893 -0.00001 0.00000 -0.00001 -0.00001 2.05892 R12 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R13 2.05221 0.00003 0.00000 -0.00022 -0.00021 2.05200 R14 4.45627 -0.00078 0.00000 0.02239 0.02239 4.47866 R15 2.04870 0.00003 0.00000 -0.00026 -0.00026 2.04844 R16 2.05222 0.00004 0.00000 -0.00022 -0.00022 2.05201 R17 4.45603 -0.00078 0.00000 0.02245 0.02245 4.47847 R18 2.04872 0.00002 0.00000 -0.00028 -0.00028 2.04844 R19 4.67830 -0.00004 0.00000 0.00852 0.00853 4.68683 R20 4.67817 -0.00004 0.00000 0.00862 0.00862 4.68680 R21 2.69509 -0.00016 0.00000 -0.00104 -0.00104 2.69405 R22 2.69190 -0.00018 0.00000 -0.00127 -0.00127 2.69063 A1 2.05945 0.00008 0.00000 -0.00044 -0.00044 2.05901 A2 2.08919 -0.00007 0.00000 0.00238 0.00235 2.09155 A3 2.11931 -0.00002 0.00000 -0.00097 -0.00096 2.11835 A4 2.05948 0.00008 0.00000 -0.00047 -0.00047 2.05901 A5 2.08914 -0.00006 0.00000 0.00242 0.00240 2.09154 A6 2.11933 -0.00002 0.00000 -0.00098 -0.00098 2.11835 A7 2.11871 0.00001 0.00000 0.00042 0.00042 2.11912 A8 2.04479 -0.00001 0.00000 -0.00033 -0.00033 2.04446 A9 2.11955 0.00000 0.00000 -0.00008 -0.00008 2.11947 A10 2.10472 -0.00009 0.00000 0.00006 0.00006 2.10477 A11 2.12266 0.00005 0.00000 0.00010 0.00010 2.12276 A12 2.05580 0.00004 0.00000 -0.00015 -0.00015 2.05565 A13 2.10472 -0.00009 0.00000 0.00005 0.00005 2.10477 A14 2.05580 0.00004 0.00000 -0.00015 -0.00015 2.05565 A15 2.12265 0.00005 0.00000 0.00010 0.00010 2.12276 A16 2.11871 0.00001 0.00000 0.00042 0.00041 2.11912 A17 2.04478 -0.00001 0.00000 -0.00033 -0.00033 2.04446 A18 2.11955 0.00000 0.00000 -0.00008 -0.00008 2.11947 A19 2.16660 -0.00020 0.00000 0.00040 0.00037 2.16697 A20 1.59884 -0.00018 0.00000 -0.00536 -0.00535 1.59349 A21 2.11436 -0.00002 0.00000 0.00101 0.00102 2.11538 A22 1.95005 0.00012 0.00000 0.00100 0.00099 1.95104 A23 1.97398 0.00015 0.00000 0.00476 0.00476 1.97874 A24 2.16654 -0.00019 0.00000 0.00044 0.00042 2.16696 A25 1.59894 -0.00018 0.00000 -0.00542 -0.00541 1.59353 A26 2.11433 -0.00002 0.00000 0.00104 0.00105 2.11538 A27 1.95005 0.00011 0.00000 0.00100 0.00099 1.95104 A28 1.97410 0.00015 0.00000 0.00459 0.00458 1.97867 A29 1.28259 0.00036 0.00000 -0.00431 -0.00432 1.27826 A30 1.19039 0.00017 0.00000 -0.00455 -0.00454 1.18585 A31 1.87450 -0.00013 0.00000 -0.00648 -0.00649 1.86801 A32 1.98026 0.00001 0.00000 0.00296 0.00296 1.98322 A33 1.19041 0.00017 0.00000 -0.00456 -0.00455 1.18586 A34 1.87452 -0.00013 0.00000 -0.00650 -0.00652 1.86800 A35 1.98049 0.00001 0.00000 0.00264 0.00264 1.98312 A36 0.91574 0.00003 0.00000 -0.00399 -0.00397 0.91177 A37 1.47843 -0.00008 0.00000 -0.00614 -0.00615 1.47228 A38 2.43011 0.00005 0.00000 0.00172 0.00171 2.43183 A39 1.47844 -0.00009 0.00000 -0.00615 -0.00616 1.47227 A40 2.43037 0.00004 0.00000 0.00137 0.00137 2.43174 A41 2.23903 0.00002 0.00000 0.00621 0.00621 2.24524 D1 0.00009 0.00000 0.00000 -0.00010 -0.00010 -0.00001 D2 -2.95754 0.00001 0.00000 -0.00581 -0.00582 -2.96336 D3 2.95774 -0.00001 0.00000 0.00558 0.00559 2.96333 D4 0.00011 0.00000 0.00000 -0.00012 -0.00012 -0.00001 D5 -0.02598 0.00000 0.00000 0.00070 0.00070 -0.02528 D6 3.13328 -0.00001 0.00000 0.00013 0.00013 3.13341 D7 -2.98029 0.00002 0.00000 -0.00546 -0.00546 -2.98574 D8 0.17896 0.00001 0.00000 -0.00603 -0.00602 0.17294 D9 0.65680 0.00033 0.00000 -0.01663 -0.01664 0.64016 D10 -0.78840 0.00004 0.00000 -0.00576 -0.00577 -0.79417 D11 -2.85479 0.00000 0.00000 -0.00819 -0.00819 -2.86298 D12 -2.67520 0.00033 0.00000 -0.01067 -0.01067 -2.68588 D13 2.16278 0.00004 0.00000 0.00020 0.00019 2.16297 D14 0.09639 -0.00001 0.00000 -0.00223 -0.00223 0.09416 D15 0.02585 0.00001 0.00000 -0.00056 -0.00056 0.02530 D16 -3.13339 0.00001 0.00000 0.00000 0.00000 -3.13339 D17 2.98013 -0.00001 0.00000 0.00563 0.00563 2.98576 D18 -0.17911 -0.00001 0.00000 0.00619 0.00618 -0.17292 D19 -0.65701 -0.00033 0.00000 0.01679 0.01680 -0.64021 D20 0.78832 -0.00004 0.00000 0.00590 0.00591 0.79423 D21 2.85490 0.00000 0.00000 0.00808 0.00808 2.86299 D22 2.67502 -0.00032 0.00000 0.01081 0.01081 2.68583 D23 -2.16284 -0.00004 0.00000 -0.00008 -0.00008 -2.16291 D24 -0.09625 0.00000 0.00000 0.00210 0.00210 -0.09416 D25 -0.02658 0.00000 0.00000 0.00064 0.00063 -0.02594 D26 3.12013 0.00001 0.00000 0.00062 0.00062 3.12075 D27 3.13342 -0.00001 0.00000 0.00006 0.00006 3.13347 D28 -0.00306 0.00000 0.00000 0.00004 0.00004 -0.00302 D29 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D30 -3.13664 0.00001 0.00000 -0.00005 -0.00005 -3.13669 D31 3.13670 -0.00001 0.00000 -0.00001 -0.00002 3.13668 D32 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D33 0.02658 0.00000 0.00000 -0.00064 -0.00064 0.02594 D34 -3.13343 0.00001 0.00000 -0.00005 -0.00005 -3.13348 D35 -3.12012 -0.00001 0.00000 -0.00062 -0.00062 -3.12075 D36 0.00305 0.00000 0.00000 -0.00004 -0.00004 0.00302 D37 0.87692 0.00015 0.00000 0.00338 0.00337 0.88029 D38 1.34458 0.00010 0.00000 0.00266 0.00266 1.34724 D39 2.68390 0.00014 0.00000 -0.00320 -0.00318 2.68072 D40 -1.02408 0.00002 0.00000 0.00250 0.00250 -1.02158 D41 3.05966 0.00008 0.00000 0.00322 0.00320 3.06287 D42 -2.75586 0.00003 0.00000 0.00250 0.00249 -2.75337 D43 -1.41654 0.00006 0.00000 -0.00336 -0.00334 -1.41988 D44 1.15866 -0.00006 0.00000 0.00234 0.00233 1.16100 D45 -0.87690 -0.00015 0.00000 -0.00340 -0.00340 -0.88029 D46 -1.34454 -0.00010 0.00000 -0.00270 -0.00269 -1.34723 D47 -2.68385 -0.00014 0.00000 0.00313 0.00312 -2.68073 D48 1.02381 -0.00002 0.00000 -0.00211 -0.00211 1.02170 D49 -3.05970 -0.00008 0.00000 -0.00319 -0.00317 -3.06287 D50 2.75585 -0.00003 0.00000 -0.00248 -0.00247 2.75338 D51 1.41654 -0.00006 0.00000 0.00335 0.00334 1.41987 D52 -1.15899 0.00006 0.00000 -0.00190 -0.00189 -1.16088 Item Value Threshold Converged? Maximum Force 0.001290 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.021077 0.001800 NO RMS Displacement 0.004430 0.001200 NO Predicted change in Energy= 2.780260D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655184 0.731308 -0.647259 2 6 0 -0.654466 -0.728701 -0.650094 3 6 0 -1.798166 -1.413988 -0.061647 4 6 0 -2.848202 -0.725917 0.447928 5 6 0 -2.848920 0.722099 0.450729 6 6 0 -1.799568 1.413178 -0.056174 7 6 0 0.484024 1.416217 -0.995601 8 6 0 0.485419 -1.411129 -1.001103 9 1 0 -1.779901 -2.503728 -0.063948 10 1 0 -3.713488 -1.234972 0.871279 11 1 0 -3.714713 1.228653 0.876040 12 1 0 -1.782385 2.502936 -0.054262 13 1 0 1.175108 1.096289 -1.769659 14 1 0 1.176147 -1.087526 -1.773955 15 16 0 1.814977 0.000470 0.361293 16 8 0 3.127528 0.002176 -0.195149 17 8 0 1.430433 -0.002512 1.732198 18 1 0 0.600010 2.468490 -0.762579 19 1 0 0.602445 -2.464185 -0.772172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460011 0.000000 3 C 2.500329 1.457374 0.000000 4 C 2.851713 2.453189 1.354873 0.000000 5 C 2.453190 2.851712 2.435053 1.448019 0.000000 6 C 1.457376 2.500329 2.827172 2.435052 1.354873 7 C 1.374132 2.452796 3.753762 4.216188 3.698944 8 C 2.452797 1.374137 2.469281 3.698950 4.216194 9 H 3.474291 2.181947 1.089896 2.136328 3.437100 10 H 3.940233 3.453766 2.137956 1.089534 2.180474 11 H 3.453768 3.940232 3.396463 2.180474 1.089534 12 H 2.181948 3.474291 3.916963 3.437100 2.136327 13 H 2.177834 2.816267 4.249607 4.942181 4.611176 14 H 2.816269 2.177835 3.447480 4.611172 4.942179 15 S 2.766405 2.766359 3.903123 4.720209 4.720242 16 O 3.878782 3.878742 5.126969 6.054174 6.054204 17 O 3.248094 3.247995 3.953985 4.525415 4.525494 18 H 2.146302 3.436334 4.616946 4.853837 4.051804 19 H 3.436337 2.146307 2.714903 4.051812 4.853846 6 7 8 9 10 6 C 0.000000 7 C 2.469276 0.000000 8 C 3.753767 2.827352 0.000000 9 H 3.916963 4.621613 2.683972 0.000000 10 H 3.396463 5.304070 4.600833 2.494625 0.000000 11 H 2.137955 4.600828 5.304076 4.307870 2.463630 12 H 1.089896 2.683969 4.621617 5.006675 4.307870 13 H 3.447485 1.085872 2.711733 4.960005 6.025588 14 H 4.249609 2.711752 1.085875 3.697021 5.561253 15 S 3.903198 2.370007 2.369907 4.401702 5.687735 16 O 5.127038 3.102958 3.102859 5.511772 7.033300 17 O 3.954158 3.217044 3.216860 4.448423 5.359111 18 H 2.714897 1.083988 3.888633 5.556529 5.915352 19 H 4.616954 3.888633 1.083989 2.485702 4.779035 11 12 13 14 15 11 H 0.000000 12 H 2.494625 0.000000 13 H 5.561259 3.697027 0.000000 14 H 6.025585 4.960008 2.183820 0.000000 15 S 5.687782 4.401822 2.480162 2.480146 0.000000 16 O 7.033346 5.511887 2.736441 2.736416 1.425631 17 O 5.359226 4.448698 3.679071 3.678998 1.423821 18 H 4.779028 2.485700 1.796631 3.741667 2.971591 19 H 5.915363 5.556537 3.741644 1.796633 2.971448 16 17 18 19 16 O 0.000000 17 O 2.568039 0.000000 18 H 3.576735 3.608237 0.000000 19 H 3.576582 3.607945 4.932685 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 -0.656037 0.730093 -0.645232 2 6 0 -0.655989 -0.729918 -0.645375 3 6 0 -1.801576 -1.413594 -0.058726 4 6 0 -2.852650 -0.724103 0.446771 5 6 0 -2.852704 0.723916 0.446902 6 6 0 -1.801680 1.413578 -0.058465 7 6 0 0.484416 1.413836 -0.991786 8 6 0 0.484513 -1.413516 -0.992077 9 1 0 -1.783810 -2.503345 -0.058972 10 1 0 -3.719302 -1.231979 0.868743 11 1 0 -3.719396 1.231651 0.868963 12 1 0 -1.783996 2.503330 -0.058515 13 1 0 1.177419 1.092164 -1.763404 14 1 0 1.177455 -1.091656 -1.763674 15 16 0 1.811080 -0.000018 0.371266 16 8 0 3.125115 0.000059 -0.181666 17 8 0 1.422872 -0.000297 1.741142 18 1 0 0.600267 2.466484 -0.760394 19 1 0 0.600438 -2.466202 -0.760895 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0037802 0.7010053 0.6546254 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6890328084 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000127 -0.000355 -0.000012 Ang= -0.04 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) = 0.400083454525E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218066 0.000180204 -0.000091453 2 6 0.000218680 -0.000180617 -0.000092993 3 6 -0.000081086 -0.000008120 0.000068318 4 6 0.000041156 -0.000090990 -0.000015558 5 6 0.000040926 0.000091097 -0.000015233 6 6 -0.000081107 0.000007817 0.000068577 7 6 -0.000358095 0.000011740 -0.000123723 8 6 -0.000358954 -0.000011331 -0.000124179 9 1 -0.000000819 -0.000001509 -0.000001579 10 1 -0.000002508 -0.000001008 -0.000001339 11 1 -0.000002497 0.000000998 -0.000001349 12 1 -0.000000815 0.000001502 -0.000001540 13 1 0.000040356 -0.000015978 0.000056789 14 1 0.000039888 0.000015636 0.000056873 15 16 0.000249521 -0.000000850 0.000170226 16 8 0.000033380 0.000000524 0.000002243 17 8 -0.000023137 0.000001022 0.000024781 18 1 0.000013768 -0.000009093 0.000010704 19 1 0.000013277 0.000008955 0.000010436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358954 RMS 0.000103711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196949 RMS 0.000042183 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04080 0.00520 0.00593 0.00700 0.00829 Eigenvalues --- 0.00862 0.01057 0.01386 0.01588 0.01607 Eigenvalues --- 0.01736 0.01965 0.02114 0.02226 0.02304 Eigenvalues --- 0.02550 0.02864 0.03020 0.03203 0.03508 Eigenvalues --- 0.03605 0.04354 0.06520 0.07900 0.10235 Eigenvalues --- 0.10354 0.10915 0.11042 0.11054 0.11459 Eigenvalues --- 0.14751 0.14850 0.15956 0.22827 0.23455 Eigenvalues --- 0.25899 0.26180 0.26977 0.27100 0.27499 Eigenvalues --- 0.27975 0.30249 0.36547 0.38657 0.42315 Eigenvalues --- 0.49911 0.52524 0.57290 0.61252 0.64382 Eigenvalues --- 0.70767 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D9 D22 1 -0.52575 -0.52550 -0.29749 0.29740 -0.24563 D12 R20 R19 A29 R5 1 0.24556 -0.11076 -0.11075 0.10989 0.09176 RFO step: Lambda0=2.492377123D-06 Lambda=-7.52650834D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074578 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75902 0.00012 0.00000 -0.00031 -0.00031 2.75871 R2 2.75404 0.00006 0.00000 -0.00013 -0.00013 2.75391 R3 2.59673 -0.00020 0.00000 0.00029 0.00028 2.59702 R4 2.75404 0.00006 0.00000 -0.00013 -0.00013 2.75391 R5 2.59674 -0.00020 0.00000 0.00028 0.00028 2.59702 R6 2.56034 -0.00004 0.00000 0.00007 0.00007 2.56041 R7 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R8 2.73636 0.00008 0.00000 -0.00007 -0.00007 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56034 -0.00004 0.00000 0.00007 0.00007 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R13 2.05200 0.00000 0.00000 0.00003 0.00003 2.05203 R14 4.47866 0.00016 0.00000 -0.00369 -0.00369 4.47497 R15 2.04844 -0.00001 0.00000 0.00003 0.00003 2.04847 R16 2.05201 0.00000 0.00000 0.00003 0.00003 2.05204 R17 4.47847 0.00016 0.00000 -0.00352 -0.00352 4.47495 R18 2.04844 -0.00001 0.00000 0.00003 0.00003 2.04847 R19 4.68683 0.00000 0.00000 -0.00153 -0.00153 4.68530 R20 4.68680 0.00000 0.00000 -0.00150 -0.00150 4.68530 R21 2.69405 0.00003 0.00000 0.00016 0.00016 2.69421 R22 2.69063 0.00003 0.00000 0.00021 0.00021 2.69084 A1 2.05901 -0.00001 0.00000 0.00008 0.00008 2.05909 A2 2.09155 0.00001 0.00000 -0.00038 -0.00038 2.09116 A3 2.11835 0.00001 0.00000 0.00016 0.00016 2.11851 A4 2.05901 -0.00001 0.00000 0.00008 0.00008 2.05909 A5 2.09154 0.00001 0.00000 -0.00038 -0.00038 2.09116 A6 2.11835 0.00001 0.00000 0.00015 0.00015 2.11851 A7 2.11912 0.00000 0.00000 -0.00008 -0.00008 2.11904 A8 2.04446 0.00000 0.00000 0.00007 0.00007 2.04452 A9 2.11947 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A11 2.12276 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A12 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A13 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A14 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A15 2.12276 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A16 2.11912 0.00000 0.00000 -0.00008 -0.00008 2.11904 A17 2.04446 0.00000 0.00000 0.00007 0.00007 2.04452 A18 2.11947 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.16697 0.00004 0.00000 -0.00007 -0.00007 2.16690 A20 1.59349 0.00004 0.00000 0.00088 0.00088 1.59438 A21 2.11538 0.00000 0.00000 -0.00016 -0.00016 2.11521 A22 1.95104 -0.00002 0.00000 -0.00012 -0.00012 1.95092 A23 1.97874 -0.00003 0.00000 -0.00081 -0.00081 1.97792 A24 2.16696 0.00004 0.00000 -0.00006 -0.00006 2.16689 A25 1.59353 0.00004 0.00000 0.00085 0.00085 1.59438 A26 2.11538 0.00000 0.00000 -0.00016 -0.00016 2.11521 A27 1.95104 -0.00002 0.00000 -0.00012 -0.00012 1.95092 A28 1.97867 -0.00003 0.00000 -0.00075 -0.00075 1.97792 A29 1.27826 -0.00006 0.00000 0.00071 0.00071 1.27897 A30 1.18585 -0.00003 0.00000 0.00074 0.00074 1.18659 A31 1.86801 0.00003 0.00000 0.00137 0.00137 1.86938 A32 1.98322 -0.00001 0.00000 -0.00081 -0.00081 1.98241 A33 1.18586 -0.00003 0.00000 0.00073 0.00073 1.18660 A34 1.86800 0.00003 0.00000 0.00138 0.00138 1.86938 A35 1.98312 -0.00001 0.00000 -0.00070 -0.00070 1.98242 A36 0.91177 0.00000 0.00000 0.00063 0.00063 0.91241 A37 1.47228 0.00002 0.00000 0.00135 0.00135 1.47364 A38 2.43183 -0.00001 0.00000 -0.00059 -0.00059 2.43124 A39 1.47227 0.00002 0.00000 0.00136 0.00136 1.47364 A40 2.43174 -0.00001 0.00000 -0.00048 -0.00048 2.43125 A41 2.24524 0.00000 0.00000 -0.00102 -0.00102 2.24423 D1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D2 -2.96336 0.00000 0.00000 0.00088 0.00088 -2.96248 D3 2.96333 0.00000 0.00000 -0.00085 -0.00085 2.96248 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -0.02528 0.00000 0.00000 -0.00007 -0.00007 -0.02534 D6 3.13341 0.00000 0.00000 -0.00001 -0.00001 3.13340 D7 -2.98574 0.00000 0.00000 0.00087 0.00087 -2.98487 D8 0.17294 0.00000 0.00000 0.00093 0.00093 0.17387 D9 0.64016 -0.00007 0.00000 0.00264 0.00264 0.64280 D10 -0.79417 0.00000 0.00000 0.00092 0.00092 -0.79325 D11 -2.86298 0.00000 0.00000 0.00136 0.00136 -2.86163 D12 -2.68588 -0.00007 0.00000 0.00173 0.00173 -2.68414 D13 2.16297 0.00000 0.00000 0.00001 0.00001 2.16299 D14 0.09416 0.00000 0.00000 0.00045 0.00045 0.09461 D15 0.02530 0.00000 0.00000 0.00005 0.00005 0.02534 D16 -3.13339 0.00000 0.00000 -0.00002 -0.00002 -3.13340 D17 2.98576 0.00000 0.00000 -0.00089 -0.00089 2.98487 D18 -0.17292 0.00000 0.00000 -0.00095 -0.00095 -0.17388 D19 -0.64021 0.00007 0.00000 -0.00260 -0.00260 -0.64281 D20 0.79423 0.00000 0.00000 -0.00098 -0.00098 0.79325 D21 2.86299 0.00000 0.00000 -0.00136 -0.00135 2.86163 D22 2.68583 0.00007 0.00000 -0.00169 -0.00169 2.68413 D23 -2.16291 0.00000 0.00000 -0.00007 -0.00007 -2.16299 D24 -0.09416 0.00000 0.00000 -0.00045 -0.00045 -0.09461 D25 -0.02594 0.00000 0.00000 -0.00006 -0.00006 -0.02600 D26 3.12075 0.00000 0.00000 -0.00007 -0.00007 3.12068 D27 3.13347 0.00000 0.00000 0.00001 0.00001 3.13348 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13669 D31 3.13668 0.00000 0.00000 0.00001 0.00001 3.13669 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02594 0.00000 0.00000 0.00006 0.00006 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D35 -3.12075 0.00000 0.00000 0.00007 0.00007 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.88029 -0.00003 0.00000 -0.00054 -0.00054 0.87974 D38 1.34724 -0.00002 0.00000 -0.00043 -0.00043 1.34681 D39 2.68072 -0.00002 0.00000 0.00078 0.00078 2.68150 D40 -1.02158 0.00000 0.00000 -0.00016 -0.00016 -1.02174 D41 3.06287 -0.00001 0.00000 -0.00052 -0.00052 3.06235 D42 -2.75337 0.00000 0.00000 -0.00040 -0.00040 -2.75377 D43 -1.41988 -0.00001 0.00000 0.00080 0.00081 -1.41908 D44 1.16100 0.00001 0.00000 -0.00013 -0.00013 1.16087 D45 -0.88029 0.00003 0.00000 0.00055 0.00055 -0.87974 D46 -1.34723 0.00002 0.00000 0.00042 0.00042 -1.34681 D47 -2.68073 0.00002 0.00000 -0.00077 -0.00077 -2.68150 D48 1.02170 0.00000 0.00000 0.00003 0.00003 1.02173 D49 -3.06287 0.00002 0.00000 0.00052 0.00052 -3.06235 D50 2.75338 0.00000 0.00000 0.00039 0.00039 2.75377 D51 1.41987 0.00001 0.00000 -0.00080 -0.00080 1.41908 D52 -1.16088 -0.00001 0.00000 0.00000 0.00000 -1.16088 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.003376 0.001800 NO RMS Displacement 0.000746 0.001200 YES Predicted change in Energy= 8.699380D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655446 0.731209 -0.647400 2 6 0 -0.654742 -0.728635 -0.650249 3 6 0 -1.798292 -1.413993 -0.061760 4 6 0 -2.848332 -0.725906 0.447882 5 6 0 -2.849030 0.722076 0.450709 6 6 0 -1.799656 1.413161 -0.056240 7 6 0 0.484412 1.415727 -0.994980 8 6 0 0.485778 -1.410690 -1.000495 9 1 0 -1.780027 -2.503729 -0.064098 10 1 0 -3.713600 -1.234985 0.871241 11 1 0 -3.714788 1.228664 0.876052 12 1 0 -1.782441 2.502915 -0.054322 13 1 0 1.174698 1.096625 -1.770116 14 1 0 1.175749 -1.087898 -1.774383 15 16 0 1.814696 0.000505 0.359702 16 8 0 3.128043 0.002219 -0.195071 17 8 0 1.429740 -0.002348 1.730606 18 1 0 0.600978 2.467693 -0.760793 19 1 0 0.603357 -2.463451 -0.770419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459847 0.000000 3 C 2.500193 1.457307 0.000000 4 C 2.851592 2.453108 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447984 0.000000 6 C 1.457307 2.500193 2.827160 2.435050 1.354911 7 C 1.374283 2.452509 3.753526 4.216115 3.699055 8 C 2.452508 1.374284 2.469455 3.699056 4.216115 9 H 3.474154 2.181925 1.089892 2.136365 3.437094 10 H 3.940114 3.453685 2.137976 1.089534 2.180463 11 H 3.453685 3.940114 3.396481 2.180463 1.089534 12 H 2.181926 3.474154 3.916947 3.437094 2.136365 13 H 2.177945 2.816474 4.249747 4.942257 4.611154 14 H 2.816472 2.177945 3.447367 4.611153 4.942256 15 S 2.765824 2.765821 3.902835 4.720093 4.720094 16 O 3.879538 3.879536 5.127593 6.054801 6.054802 17 O 3.246693 3.246695 3.952912 4.524469 4.524467 18 H 2.146354 3.435923 4.616561 4.853628 4.051848 19 H 3.435923 2.146355 2.715047 4.051849 4.853629 6 7 8 9 10 6 C 0.000000 7 C 2.469454 0.000000 8 C 3.753525 2.826422 0.000000 9 H 3.916947 4.621294 2.684296 0.000000 10 H 3.396481 5.303995 4.600983 2.494650 0.000000 11 H 2.137976 4.600982 5.303995 4.307893 2.463655 12 H 1.089892 2.684294 4.621294 5.006654 4.307893 13 H 3.447368 1.085890 2.711744 4.960186 6.025665 14 H 4.249746 2.711744 1.085890 3.696791 5.561178 15 S 3.902838 2.368052 2.368043 4.401457 5.687721 16 O 5.127597 3.102683 3.102674 5.512357 7.033902 17 O 3.952908 3.214561 3.214562 4.447524 5.358344 18 H 2.715046 1.084004 3.887491 5.556043 5.915146 19 H 4.616561 3.887492 1.084004 2.486168 4.779152 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561179 3.696792 0.000000 14 H 6.025663 4.960185 2.184527 0.000000 15 S 5.687722 4.401462 2.479355 2.479353 0.000000 16 O 7.033904 5.512362 2.737526 2.737524 1.425713 17 O 5.358341 4.447518 3.678022 3.678027 1.423931 18 H 4.779151 2.486167 1.796585 3.741652 2.969115 19 H 5.915146 5.556042 3.741652 1.796586 2.969106 16 17 18 19 16 O 0.000000 17 O 2.567584 0.000000 18 H 3.575565 3.604861 0.000000 19 H 3.575555 3.604867 4.931154 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 -0.656047 0.729923 -0.645262 2 6 0 -0.656046 -0.729924 -0.645260 3 6 0 -1.801644 -1.413581 -0.058779 4 6 0 -2.852833 -0.723994 0.446449 5 6 0 -2.852834 0.723991 0.446449 6 6 0 -1.801646 1.413579 -0.058781 7 6 0 0.485155 1.413212 -0.990846 8 6 0 0.485160 -1.413210 -0.990841 9 1 0 -1.783902 -2.503328 -0.058936 10 1 0 -3.719581 -1.231829 0.868271 11 1 0 -3.719583 1.231825 0.868271 12 1 0 -1.783907 2.503326 -0.058939 13 1 0 1.177546 1.092265 -1.763338 14 1 0 1.177546 -1.092263 -1.763338 15 16 0 1.810786 -0.000002 0.370476 16 8 0 3.125749 -0.000002 -0.180459 17 8 0 1.421826 0.000009 1.740253 18 1 0 0.601548 2.465578 -0.758373 19 1 0 0.601554 -2.465576 -0.758368 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052715 0.7011194 0.6546363 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7115500908 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000061 0.000075 0.000007 Ang= 0.01 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) = 0.400173674262E-02 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007063 0.000006270 -0.000003191 2 6 0.000007742 -0.000006423 -0.000003384 3 6 -0.000002813 -0.000000521 0.000002651 4 6 0.000001357 -0.000003192 -0.000000468 5 6 0.000001304 0.000003191 -0.000000442 6 6 -0.000002757 0.000000488 0.000002553 7 6 -0.000011046 0.000000389 -0.000005069 8 6 -0.000011892 -0.000000455 -0.000005396 9 1 -0.000000058 -0.000000062 -0.000000115 10 1 -0.000000103 -0.000000043 -0.000000053 11 1 -0.000000093 0.000000040 -0.000000050 12 1 -0.000000060 0.000000069 -0.000000104 13 1 0.000001019 -0.000000278 0.000001868 14 1 0.000001114 0.000000230 0.000002063 15 16 0.000006876 0.000000332 0.000006599 16 8 0.000001123 -0.000000061 -0.000000208 17 8 -0.000000070 -0.000000160 0.000001419 18 1 0.000000595 -0.000000381 0.000000605 19 1 0.000000700 0.000000566 0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011892 RMS 0.000003482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006693 RMS 0.000001420 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03903 0.00520 0.00593 0.00696 0.00830 Eigenvalues --- 0.00861 0.01057 0.01386 0.01505 0.01607 Eigenvalues --- 0.01738 0.01965 0.02136 0.02226 0.02305 Eigenvalues --- 0.02550 0.02864 0.03023 0.03211 0.03508 Eigenvalues --- 0.03600 0.04333 0.06519 0.07899 0.10250 Eigenvalues --- 0.10353 0.10915 0.11042 0.11055 0.11459 Eigenvalues --- 0.14751 0.14851 0.15956 0.22827 0.23457 Eigenvalues --- 0.25899 0.26180 0.26979 0.27100 0.27499 Eigenvalues --- 0.27975 0.30253 0.36586 0.38657 0.42315 Eigenvalues --- 0.49911 0.52525 0.57289 0.61281 0.64382 Eigenvalues --- 0.70768 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.52702 -0.52624 -0.29599 0.29555 -0.24149 D12 R20 R19 A29 R5 1 0.24116 -0.11696 -0.11657 0.10932 0.08987 RFO step: Lambda0=2.856478862D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002610 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 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R14 4.47497 0.00001 0.00000 -0.00013 -0.00013 4.47484 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47495 0.00001 0.00000 -0.00012 -0.00012 4.47483 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.68530 0.00000 0.00000 -0.00003 -0.00003 4.68527 R20 4.68530 0.00000 0.00000 -0.00003 -0.00003 4.68527 R21 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R22 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09116 0.00000 0.00000 -0.00002 -0.00002 2.09115 A3 2.11851 0.00000 0.00000 0.00001 0.00001 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A20 1.59438 0.00000 0.00000 0.00003 0.00003 1.59440 A21 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97792 0.00000 0.00000 -0.00004 -0.00004 1.97788 A24 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A25 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A26 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97792 0.00000 0.00000 -0.00004 -0.00004 1.97788 A29 1.27897 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.18659 0.00000 0.00000 0.00002 0.00002 1.18662 A31 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A32 1.98241 0.00000 0.00000 0.00001 0.00001 1.98242 A33 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A34 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A35 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A36 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A37 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A38 2.43124 0.00000 0.00000 0.00002 0.00002 2.43126 A39 1.47364 0.00000 0.00000 0.00002 0.00002 1.47365 A40 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 A41 2.24423 0.00000 0.00000 -0.00004 -0.00004 2.24419 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96248 0.00000 0.00000 0.00004 0.00004 -2.96244 D3 2.96248 0.00000 0.00000 -0.00004 -0.00004 2.96244 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D6 3.13340 0.00000 0.00000 0.00001 0.00001 3.13341 D7 -2.98487 0.00000 0.00000 0.00004 0.00004 -2.98483 D8 0.17387 0.00000 0.00000 0.00005 0.00005 0.17392 D9 0.64280 0.00000 0.00000 0.00010 0.00010 0.64290 D10 -0.79325 0.00000 0.00000 0.00003 0.00003 -0.79322 D11 -2.86163 0.00000 0.00000 0.00006 0.00006 -2.86157 D12 -2.68414 0.00000 0.00000 0.00006 0.00006 -2.68408 D13 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16298 D14 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D15 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98487 0.00000 0.00000 -0.00004 -0.00004 2.98483 D18 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D19 -0.64281 0.00000 0.00000 -0.00009 -0.00009 -0.64291 D20 0.79325 0.00000 0.00000 -0.00003 -0.00003 0.79322 D21 2.86163 0.00000 0.00000 -0.00006 -0.00006 2.86157 D22 2.68413 0.00000 0.00000 -0.00005 -0.00005 2.68408 D23 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16297 D24 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D25 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D31 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13349 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D38 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D39 2.68150 0.00000 0.00000 0.00001 0.00001 2.68151 D40 -1.02174 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D41 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D42 -2.75377 0.00000 0.00000 -0.00002 -0.00002 -2.75379 D43 -1.41908 0.00000 0.00000 0.00001 0.00001 -1.41907 D44 1.16087 0.00000 0.00000 -0.00002 -0.00002 1.16084 D45 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D46 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D47 -2.68150 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D48 1.02173 0.00000 0.00000 0.00004 0.00004 1.02176 D49 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D50 2.75377 0.00000 0.00000 0.00002 0.00002 2.75379 D51 1.41908 0.00000 0.00000 0.00000 0.00000 1.41907 D52 -1.16088 0.00000 0.00000 0.00004 0.00004 -1.16084 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000131 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy= 1.011999D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3681 -DE/DX = 0.0 ! ! R15 R(7,18) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.368 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(13,15) 2.4794 -DE/DX = 0.0 ! ! R20 R(14,15) 2.4794 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8147 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8146 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3816 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4123 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4123 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1541 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.351 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.1928 -DE/DX = 0.0 ! ! A22 A(13,7,18) 111.7794 -DE/DX = 0.0 ! ! A23 A(15,7,18) 113.3266 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1539 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3512 -DE/DX = 0.0 ! ! A26 A(2,8,19) 121.1928 -DE/DX = 0.0 ! ! A27 A(14,8,19) 111.7795 -DE/DX = 0.0 ! ! A28 A(15,8,19) 113.3266 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2797 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.9868 -DE/DX = 0.0 ! ! A31 A(7,15,16) 107.1076 -DE/DX = 0.0 ! ! A32 A(7,15,17) 113.5837 -DE/DX = 0.0 ! ! A33 A(8,15,13) 67.9869 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.1076 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.5843 -DE/DX = 0.0 ! ! A36 A(13,15,14) 52.2771 -DE/DX = 0.0 ! ! A37 A(13,15,16) 84.4332 -DE/DX = 0.0 ! ! A38 A(13,15,17) 139.2998 -DE/DX = 0.0 ! ! A39 A(14,15,16) 84.4331 -DE/DX = 0.0 ! ! A40 A(14,15,17) 139.3004 -DE/DX = 0.0 ! ! A41 A(16,15,17) 128.5848 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7375 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7377 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4521 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5307 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0206 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9622 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8299 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4499 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9592 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.79 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9301 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.4209 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4521 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5307 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0205 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9623 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8305 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.45 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9594 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7895 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.93 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.4206 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5352 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1731 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7193 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7193 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5353 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1731 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4057 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.1665 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) 153.6388 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) -58.5413 -DE/DX = 0.0 ! ! D41 D(18,7,15,8) 175.4596 -DE/DX = 0.0 ! ! D42 D(18,7,15,14) -157.7795 -DE/DX = 0.0 ! ! D43 D(18,7,15,16) -81.3073 -DE/DX = 0.0 ! ! D44 D(18,7,15,17) 66.5127 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.4057 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -77.1664 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -153.6388 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 58.5406 -DE/DX = 0.0 ! ! D49 D(19,8,15,7) -175.4597 -DE/DX = 0.0 ! ! D50 D(19,8,15,13) 157.7795 -DE/DX = 0.0 ! ! D51 D(19,8,15,16) 81.3071 -DE/DX = 0.0 ! ! D52 D(19,8,15,17) -66.5134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655446 0.731209 -0.647400 2 6 0 -0.654742 -0.728635 -0.650249 3 6 0 -1.798292 -1.413993 -0.061760 4 6 0 -2.848332 -0.725906 0.447882 5 6 0 -2.849030 0.722076 0.450709 6 6 0 -1.799656 1.413161 -0.056240 7 6 0 0.484412 1.415727 -0.994980 8 6 0 0.485778 -1.410690 -1.000495 9 1 0 -1.780027 -2.503729 -0.064098 10 1 0 -3.713600 -1.234985 0.871241 11 1 0 -3.714788 1.228664 0.876052 12 1 0 -1.782441 2.502915 -0.054322 13 1 0 1.174698 1.096625 -1.770116 14 1 0 1.175749 -1.087898 -1.774383 15 16 0 1.814696 0.000505 0.359702 16 8 0 3.128043 0.002219 -0.195071 17 8 0 1.429740 -0.002348 1.730606 18 1 0 0.600978 2.467693 -0.760793 19 1 0 0.603357 -2.463451 -0.770419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459847 0.000000 3 C 2.500193 1.457307 0.000000 4 C 2.851592 2.453108 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447984 0.000000 6 C 1.457307 2.500193 2.827160 2.435050 1.354911 7 C 1.374283 2.452509 3.753526 4.216115 3.699055 8 C 2.452508 1.374284 2.469455 3.699056 4.216115 9 H 3.474154 2.181925 1.089892 2.136365 3.437094 10 H 3.940114 3.453685 2.137976 1.089534 2.180463 11 H 3.453685 3.940114 3.396481 2.180463 1.089534 12 H 2.181926 3.474154 3.916947 3.437094 2.136365 13 H 2.177945 2.816474 4.249747 4.942257 4.611154 14 H 2.816472 2.177945 3.447367 4.611153 4.942256 15 S 2.765824 2.765821 3.902835 4.720093 4.720094 16 O 3.879538 3.879536 5.127593 6.054801 6.054802 17 O 3.246693 3.246695 3.952912 4.524469 4.524467 18 H 2.146354 3.435923 4.616561 4.853628 4.051848 19 H 3.435923 2.146355 2.715047 4.051849 4.853629 6 7 8 9 10 6 C 0.000000 7 C 2.469454 0.000000 8 C 3.753525 2.826422 0.000000 9 H 3.916947 4.621294 2.684296 0.000000 10 H 3.396481 5.303995 4.600983 2.494650 0.000000 11 H 2.137976 4.600982 5.303995 4.307893 2.463655 12 H 1.089892 2.684294 4.621294 5.006654 4.307893 13 H 3.447368 1.085890 2.711744 4.960186 6.025665 14 H 4.249746 2.711744 1.085890 3.696791 5.561178 15 S 3.902838 2.368052 2.368043 4.401457 5.687721 16 O 5.127597 3.102683 3.102674 5.512357 7.033902 17 O 3.952908 3.214561 3.214562 4.447524 5.358344 18 H 2.715046 1.084004 3.887491 5.556043 5.915146 19 H 4.616561 3.887492 1.084004 2.486168 4.779152 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561179 3.696792 0.000000 14 H 6.025663 4.960185 2.184527 0.000000 15 S 5.687722 4.401462 2.479355 2.479353 0.000000 16 O 7.033904 5.512362 2.737526 2.737524 1.425713 17 O 5.358341 4.447518 3.678022 3.678027 1.423931 18 H 4.779151 2.486167 1.796585 3.741652 2.969115 19 H 5.915146 5.556042 3.741652 1.796586 2.969106 16 17 18 19 16 O 0.000000 17 O 2.567584 0.000000 18 H 3.575565 3.604861 0.000000 19 H 3.575555 3.604867 4.931154 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 -0.656047 0.729923 -0.645262 2 6 0 -0.656046 -0.729924 -0.645260 3 6 0 -1.801644 -1.413581 -0.058779 4 6 0 -2.852833 -0.723994 0.446449 5 6 0 -2.852834 0.723991 0.446449 6 6 0 -1.801646 1.413579 -0.058781 7 6 0 0.485155 1.413212 -0.990846 8 6 0 0.485160 -1.413210 -0.990841 9 1 0 -1.783902 -2.503328 -0.058936 10 1 0 -3.719581 -1.231829 0.868271 11 1 0 -3.719583 1.231825 0.868271 12 1 0 -1.783907 2.503326 -0.058939 13 1 0 1.177546 1.092265 -1.763338 14 1 0 1.177546 -1.092263 -1.763338 15 16 0 1.810786 -0.000002 0.370476 16 8 0 3.125749 -0.000002 -0.180459 17 8 0 1.421826 0.000009 1.740253 18 1 0 0.601548 2.465578 -0.758373 19 1 0 0.601554 -2.465576 -0.758368 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052715 0.7011194 0.6546363 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06067 0.41303 -0.05960 -0.25026 -0.30073 2 1PX 0.02543 -0.02945 0.00347 -0.18556 0.00027 3 1PY -0.01004 -0.06034 0.00581 0.02707 -0.20439 4 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01898 5 2 C 1S 0.06067 0.41303 -0.05960 -0.25026 0.30073 6 1PX 0.02543 -0.02945 0.00347 -0.18556 -0.00027 7 1PY 0.01004 0.06034 -0.00581 -0.02707 -0.20439 8 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 9 3 C 1S 0.01806 0.32673 -0.04902 0.17464 0.38234 10 1PX 0.00965 0.01727 0.00023 -0.15219 0.03734 11 1PY 0.00713 0.11650 -0.01664 0.06355 0.00331 12 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 13 4 C 1S 0.00847 0.29617 -0.04784 0.38777 0.17280 14 1PX 0.00569 0.09897 -0.01417 0.03797 0.07633 15 1PY 0.00161 0.04477 -0.00723 0.06444 -0.11991 16 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 17 5 C 1S 0.00847 0.29617 -0.04784 0.38777 -0.17280 18 1PX 0.00569 0.09897 -0.01417 0.03797 -0.07633 19 1PY -0.00161 -0.04477 0.00723 -0.06444 -0.11991 20 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 21 6 C 1S 0.01806 0.32673 -0.04902 0.17464 -0.38234 22 1PX 0.00965 0.01727 0.00023 -0.15219 -0.03734 23 1PY -0.00713 -0.11650 0.01664 -0.06355 0.00331 24 1PZ -0.00276 -0.00815 0.00171 0.06943 0.01755 25 7 C 1S 0.06749 0.19936 -0.05041 -0.31641 -0.30272 26 1PX 0.00850 -0.08852 -0.00021 0.05477 0.09979 27 1PY -0.02723 -0.06519 0.01343 0.07968 -0.00184 28 1PZ 0.01848 0.02934 0.00668 -0.00869 -0.03428 29 8 C 1S 0.06749 0.19936 -0.05041 -0.31641 0.30272 30 1PX 0.00850 -0.08853 -0.00021 0.05477 -0.09979 31 1PY 0.02723 0.06519 -0.01343 -0.07968 -0.00184 32 1PZ 0.01848 0.02934 0.00668 -0.00869 0.03428 33 9 H 1S 0.00608 0.09960 -0.01539 0.04585 0.17473 34 10 H 1S 0.00150 0.08381 -0.01417 0.14412 0.06974 35 11 H 1S 0.00150 0.08381 -0.01417 0.14412 -0.06974 36 12 H 1S 0.00608 0.09960 -0.01539 0.04585 -0.17473 37 13 H 1S 0.03844 0.06965 -0.03631 -0.14306 -0.09384 38 14 H 1S 0.03844 0.06965 -0.03631 -0.14306 0.09384 39 15 S 1S 0.63389 -0.02778 -0.00743 -0.02250 0.00000 40 1PX 0.15142 -0.12078 -0.30235 0.09624 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 -0.04853 42 1PZ 0.14321 0.00140 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0.82430 39 15 S 1S 1.80181 40 1PX 0.81611 41 1PY 0.75529 42 1PZ 0.80753 43 1D 0 0.10735 44 1D+1 0.20230 45 1D-1 0.05505 46 1D+2 0.06771 47 1D-2 0.04651 48 16 O 1S 1.87419 49 1PX 1.51518 50 1PY 1.64440 51 1PZ 1.63909 52 17 O 1S 1.87481 53 1PX 1.66809 54 1PY 1.63616 55 1PZ 1.46483 56 18 H 1S 0.83412 57 19 H 1S 0.83412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948789 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125511 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172171 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 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0.834116 Mulliken charges: 1 1 C 0.051211 2 C 0.051209 3 C -0.172171 4 C -0.125511 5 C -0.125512 6 C -0.172171 7 C -0.412624 8 C -0.412623 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.175703 14 H 0.175703 15 S 1.340348 16 O -0.672861 17 O -0.643895 18 H 0.165884 19 H 0.165884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051211 2 C 0.051209 3 C -0.016685 4 C 0.024716 5 C 0.024715 6 C -0.016685 7 C -0.071037 8 C -0.071037 15 S 1.340348 16 O -0.672861 17 O -0.643895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2224 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377115500908D+02 E-N=-6.035220295380D+02 KE=-3.434124805589D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179093 -0.911278 2 O -1.109518 -1.101018 3 O -1.091791 -0.871275 4 O -1.031673 -1.024893 5 O -0.997330 -1.002863 6 O -0.910145 -0.910249 7 O -0.858971 -0.859476 8 O -0.782179 -0.777059 9 O -0.736732 -0.735604 10 O -0.731250 -0.607863 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601198 -0.606868 14 O -0.554954 -0.472071 15 O -0.552545 -0.403009 16 O -0.541594 -0.426810 17 O -0.537174 -0.519992 18 O -0.532716 -0.426753 19 O -0.521923 -0.533827 20 O -0.512252 -0.481293 21 O -0.481916 -0.442142 22 O -0.466790 -0.448289 23 O -0.443617 -0.438849 24 O -0.435139 -0.269253 25 O -0.431656 -0.268672 26 O -0.415214 -0.381822 27 O -0.398903 -0.404881 28 O -0.329451 -0.289238 29 O -0.329426 -0.355022 30 V -0.054839 -0.293516 31 V -0.015583 -0.176824 32 V 0.016252 -0.263521 33 V 0.027783 -0.230591 34 V 0.046739 -0.097467 35 V 0.082053 -0.238586 36 V 0.102045 -0.037329 37 V 0.130767 -0.214236 38 V 0.134065 -0.206934 39 V 0.148557 -0.229274 40 V 0.159655 -0.195998 41 V 0.169937 -0.217924 42 V 0.175800 -0.197582 43 V 0.183567 -0.207582 44 V 0.196616 -0.235347 45 V 0.197517 -0.222739 46 V 0.201914 -0.240599 47 V 0.204241 -0.244154 48 V 0.208172 -0.268417 49 V 0.213879 -0.230410 50 V 0.215101 -0.230319 51 V 0.215317 -0.232410 52 V 0.220597 -0.224941 53 V 0.289541 -0.077370 54 V 0.292948 -0.123734 55 V 0.301233 -0.085610 56 V 0.302122 -0.106762 57 V 0.337428 -0.036238 Total kinetic energy from orbitals=-3.434124805589D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RPM6|ZDO|C8H8O2S1|EM2815|18-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.6554455213 ,0.7312089525,-0.6473996239|C,-0.654741784,-0.7286350012,-0.6502490176 |C,-1.7982924459,-1.4139931728,-0.0617603912|C,-2.8483323138,-0.725905 567,0.4478818585|C,-2.8490302756,0.7220758842,0.4507091898|C,-1.799655 6515,1.4131606826,-0.0562404677|C,0.4844123032,1.4157268611,-0.9949800 6|C,0.4857776356,-1.4106897296,-1.0004950067|H,-1.7800266943,-2.503729 1113,-0.0640977496|H,-3.7136004134,-1.2349854559,0.8712409879|H,-3.714 7878972,1.2286640997,0.8760518533|H,-1.7824407498,2.5029145429,-0.0543 224002|H,1.174698101,1.0966245735,-1.7701160068|H,1.1757491269,-1.0878 984108,-1.7743829597|S,1.8146958455,0.0005045805,0.3597019339|O,3.1280 432389,0.002219261,-0.1950706565|O,1.4297397224,-0.0023477753,1.730606 3414|H,0.6009778021,2.4676934177,-0.7607929119|H,0.6033569714,-2.46345 06317,-0.770418913||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RM SD=7.004e-009|RMSF=3.482e-006|Dipole=-1.2700098,0.0008709,-0.7646241|P G=C01 [X(C8H8O2S1)]||@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 13:05:37 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6554455213,0.7312089525,-0.6473996239 C,0,-0.654741784,-0.7286350012,-0.6502490176 C,0,-1.7982924459,-1.4139931728,-0.0617603912 C,0,-2.8483323138,-0.725905567,0.4478818585 C,0,-2.8490302756,0.7220758842,0.4507091898 C,0,-1.7996556515,1.4131606826,-0.0562404677 C,0,0.4844123032,1.4157268611,-0.99498006 C,0,0.4857776356,-1.4106897296,-1.0004950067 H,0,-1.7800266943,-2.5037291113,-0.0640977496 H,0,-3.7136004134,-1.2349854559,0.8712409879 H,0,-3.7147878972,1.2286640997,0.8760518533 H,0,-1.7824407498,2.5029145429,-0.0543224002 H,0,1.174698101,1.0966245735,-1.7701160068 H,0,1.1757491269,-1.0878984108,-1.7743829597 S,0,1.8146958455,0.0005045805,0.3597019339 O,0,3.1280432389,0.002219261,-0.1950706565 O,0,1.4297397224,-0.0023477753,1.7306063414 H,0,0.6009778021,2.4676934177,-0.7607929119 H,0,0.6033569714,-2.4634506317,-0.770418913 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3681 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.368 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.084 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4794 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.4794 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9774 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8147 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3816 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9774 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8146 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3816 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4123 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1426 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6236 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7816 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7816 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6236 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4123 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1426 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1541 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.351 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 121.1928 calculate D2E/DX2 analytically ! ! A22 A(13,7,18) 111.7794 calculate D2E/DX2 analytically ! ! A23 A(15,7,18) 113.3266 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.1539 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3512 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 121.1928 calculate D2E/DX2 analytically ! ! A27 A(14,8,19) 111.7795 calculate D2E/DX2 analytically ! ! A28 A(15,8,19) 113.3266 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.2797 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 67.9868 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 107.1076 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 113.5837 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 67.9869 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 107.1076 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 113.5843 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 52.2771 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 84.4332 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 139.2998 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 84.4331 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 139.3004 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 128.5848 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7375 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7377 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4521 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5307 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0206 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9622 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8299 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4499 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -163.9592 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.79 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9301 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 5.4209 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4521 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5307 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0205 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9623 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8305 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.45 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 163.9594 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7895 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.93 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -5.4206 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4898 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8018 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5352 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1731 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7193 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7193 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5353 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8018 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1731 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.4057 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 77.1665 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) 153.6388 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) -58.5413 calculate D2E/DX2 analytically ! ! D41 D(18,7,15,8) 175.4596 calculate D2E/DX2 analytically ! ! D42 D(18,7,15,14) -157.7795 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,16) -81.3073 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,17) 66.5127 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -50.4057 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -77.1664 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -153.6388 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 58.5406 calculate D2E/DX2 analytically ! ! D49 D(19,8,15,7) -175.4597 calculate D2E/DX2 analytically ! ! D50 D(19,8,15,13) 157.7795 calculate D2E/DX2 analytically ! ! D51 D(19,8,15,16) 81.3071 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,17) -66.5134 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 -0.655446 0.731209 -0.647400 2 6 0 -0.654742 -0.728635 -0.650249 3 6 0 -1.798292 -1.413993 -0.061760 4 6 0 -2.848332 -0.725906 0.447882 5 6 0 -2.849030 0.722076 0.450709 6 6 0 -1.799656 1.413161 -0.056240 7 6 0 0.484412 1.415727 -0.994980 8 6 0 0.485778 -1.410690 -1.000495 9 1 0 -1.780027 -2.503729 -0.064098 10 1 0 -3.713600 -1.234985 0.871241 11 1 0 -3.714788 1.228664 0.876052 12 1 0 -1.782441 2.502915 -0.054322 13 1 0 1.174698 1.096625 -1.770116 14 1 0 1.175749 -1.087898 -1.774383 15 16 0 1.814696 0.000505 0.359702 16 8 0 3.128043 0.002219 -0.195071 17 8 0 1.429740 -0.002348 1.730606 18 1 0 0.600978 2.467693 -0.760793 19 1 0 0.603357 -2.463451 -0.770419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459847 0.000000 3 C 2.500193 1.457307 0.000000 4 C 2.851592 2.453108 1.354911 0.000000 5 C 2.453108 2.851591 2.435050 1.447984 0.000000 6 C 1.457307 2.500193 2.827160 2.435050 1.354911 7 C 1.374283 2.452509 3.753526 4.216115 3.699055 8 C 2.452508 1.374284 2.469455 3.699056 4.216115 9 H 3.474154 2.181925 1.089892 2.136365 3.437094 10 H 3.940114 3.453685 2.137976 1.089534 2.180463 11 H 3.453685 3.940114 3.396481 2.180463 1.089534 12 H 2.181926 3.474154 3.916947 3.437094 2.136365 13 H 2.177945 2.816474 4.249747 4.942257 4.611154 14 H 2.816472 2.177945 3.447367 4.611153 4.942256 15 S 2.765824 2.765821 3.902835 4.720093 4.720094 16 O 3.879538 3.879536 5.127593 6.054801 6.054802 17 O 3.246693 3.246695 3.952912 4.524469 4.524467 18 H 2.146354 3.435923 4.616561 4.853628 4.051848 19 H 3.435923 2.146355 2.715047 4.051849 4.853629 6 7 8 9 10 6 C 0.000000 7 C 2.469454 0.000000 8 C 3.753525 2.826422 0.000000 9 H 3.916947 4.621294 2.684296 0.000000 10 H 3.396481 5.303995 4.600983 2.494650 0.000000 11 H 2.137976 4.600982 5.303995 4.307893 2.463655 12 H 1.089892 2.684294 4.621294 5.006654 4.307893 13 H 3.447368 1.085890 2.711744 4.960186 6.025665 14 H 4.249746 2.711744 1.085890 3.696791 5.561178 15 S 3.902838 2.368052 2.368043 4.401457 5.687721 16 O 5.127597 3.102683 3.102674 5.512357 7.033902 17 O 3.952908 3.214561 3.214562 4.447524 5.358344 18 H 2.715046 1.084004 3.887491 5.556043 5.915146 19 H 4.616561 3.887492 1.084004 2.486168 4.779152 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561179 3.696792 0.000000 14 H 6.025663 4.960185 2.184527 0.000000 15 S 5.687722 4.401462 2.479355 2.479353 0.000000 16 O 7.033904 5.512362 2.737526 2.737524 1.425713 17 O 5.358341 4.447518 3.678022 3.678027 1.423931 18 H 4.779151 2.486167 1.796585 3.741652 2.969115 19 H 5.915146 5.556042 3.741652 1.796586 2.969106 16 17 18 19 16 O 0.000000 17 O 2.567584 0.000000 18 H 3.575565 3.604861 0.000000 19 H 3.575555 3.604867 4.931154 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 -0.656047 0.729923 -0.645262 2 6 0 -0.656046 -0.729924 -0.645260 3 6 0 -1.801644 -1.413581 -0.058779 4 6 0 -2.852833 -0.723994 0.446449 5 6 0 -2.852834 0.723991 0.446449 6 6 0 -1.801646 1.413579 -0.058781 7 6 0 0.485155 1.413212 -0.990846 8 6 0 0.485160 -1.413210 -0.990841 9 1 0 -1.783902 -2.503328 -0.058936 10 1 0 -3.719581 -1.231829 0.868271 11 1 0 -3.719583 1.231825 0.868271 12 1 0 -1.783907 2.503326 -0.058939 13 1 0 1.177546 1.092265 -1.763338 14 1 0 1.177546 -1.092263 -1.763338 15 16 0 1.810786 -0.000002 0.370476 16 8 0 3.125749 -0.000002 -0.180459 17 8 0 1.421826 0.000009 1.740253 18 1 0 0.601548 2.465578 -0.758373 19 1 0 0.601554 -2.465576 -0.758368 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052715 0.7011194 0.6546363 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.239748736575 1.379354928614 -1.219368707150 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.239746567665 -1.379355916104 -1.219365393774 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.404613505964 -2.671280569578 -0.111076117980 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -5.391072323400 -1.368150141243 0.843666987139 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.391074372904 1.368143781076 0.843665763429 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.404618355499 2.671276757031 -0.111079232526 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 0.916809324192 2.670584200871 -1.872427580517 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 0.916818843558 -2.670579883629 -1.872417768442 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -3.371086318858 -4.730604123220 -0.111373214199 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -7.028990090641 -2.327820327941 1.640795008350 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -7.028993477058 2.327812036673 1.640793566486 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.371094788002 4.730600361663 -0.111378644819 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 2.225239395663 2.064080885235 -3.332225091730 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.225238779719 -2.064077638886 -3.332225994735 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.421890401620 -0.000003027003 0.700098810512 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 5.906810035981 -0.000004719961 -0.341017987263 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 2.686862665529 0.000016539481 3.288601785262 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.136760714238 4.659267177252 -1.433116850219 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 1.136771912466 -4.659263437111 -1.433107832383 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7115500908 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic 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) = 0.400173674109E-02 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.97D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.05D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.84D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.95D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.49D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06067 0.41303 -0.05960 -0.25026 -0.30073 2 1PX 0.02543 -0.02945 0.00347 -0.18556 0.00027 3 1PY -0.01004 -0.06034 0.00581 0.02707 -0.20439 4 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01898 5 2 C 1S 0.06067 0.41303 -0.05960 -0.25026 0.30073 6 1PX 0.02543 -0.02945 0.00347 -0.18556 -0.00027 7 1PY 0.01004 0.06034 -0.00581 -0.02707 -0.20439 8 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 9 3 C 1S 0.01806 0.32673 -0.04902 0.17464 0.38234 10 1PX 0.00965 0.01727 0.00023 -0.15219 0.03734 11 1PY 0.00713 0.11650 -0.01664 0.06355 0.00331 12 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 13 4 C 1S 0.00847 0.29617 -0.04784 0.38777 0.17280 14 1PX 0.00569 0.09897 -0.01417 0.03797 0.07633 15 1PY 0.00161 0.04477 -0.00723 0.06444 -0.11991 16 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 17 5 C 1S 0.00847 0.29617 -0.04784 0.38777 -0.17280 18 1PX 0.00569 0.09897 -0.01417 0.03797 -0.07633 19 1PY -0.00161 -0.04477 0.00723 -0.06444 -0.11991 20 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 21 6 C 1S 0.01806 0.32673 -0.04902 0.17464 -0.38234 22 1PX 0.00965 0.01727 0.00023 -0.15219 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0.82430 39 15 S 1S 1.80181 40 1PX 0.81611 41 1PY 0.75529 42 1PZ 0.80753 43 1D 0 0.10735 44 1D+1 0.20230 45 1D-1 0.05505 46 1D+2 0.06771 47 1D-2 0.04651 48 16 O 1S 1.87419 49 1PX 1.51518 50 1PY 1.64440 51 1PZ 1.63909 52 17 O 1S 1.87481 53 1PX 1.66809 54 1PY 1.63616 55 1PZ 1.46483 56 18 H 1S 0.83412 57 19 H 1S 0.83412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948789 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125511 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172171 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824297 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824297 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659652 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672861 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643895 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834116 Mulliken charges: 1 1 C 0.051211 2 C 0.051209 3 C -0.172171 4 C -0.125511 5 C -0.125512 6 C -0.172171 7 C -0.412624 8 C -0.412623 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.175703 14 H 0.175703 15 S 1.340348 16 O -0.672861 17 O -0.643895 18 H 0.165884 19 H 0.165884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051211 2 C 0.051209 3 C -0.016685 4 C 0.024716 5 C 0.024715 6 C -0.016685 7 C -0.071037 8 C -0.071036 15 S 1.340348 16 O -0.672861 17 O -0.643895 APT charges: 1 1 C -0.081964 2 C -0.081971 3 C -0.166471 4 C -0.161547 5 C -0.161546 6 C -0.166471 7 C -0.264711 8 C -0.264706 9 H 0.179004 10 H 0.190463 11 H 0.190463 12 H 0.179004 13 H 0.123269 14 H 0.123269 15 S 1.671506 16 O -0.955803 17 O -0.792351 18 H 0.220284 19 H 0.220284 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081964 2 C -0.081971 3 C 0.012533 4 C 0.028916 5 C 0.028917 6 C 0.012533 7 C 0.078842 8 C 0.078847 15 S 1.671506 16 O -0.955803 17 O -0.792351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2224 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377115500908D+02 E-N=-6.035220295276D+02 KE=-3.434124805625D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179093 -0.911278 2 O -1.109518 -1.101018 3 O -1.091791 -0.871275 4 O -1.031673 -1.024893 5 O -0.997330 -1.002863 6 O -0.910145 -0.910249 7 O -0.858971 -0.859476 8 O -0.782179 -0.777059 9 O -0.736732 -0.735604 10 O -0.731250 -0.607863 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601198 -0.606868 14 O -0.554954 -0.472071 15 O -0.552545 -0.403009 16 O -0.541594 -0.426810 17 O -0.537174 -0.519992 18 O -0.532716 -0.426753 19 O -0.521923 -0.533827 20 O -0.512252 -0.481293 21 O -0.481916 -0.442142 22 O -0.466790 -0.448289 23 O -0.443617 -0.438849 24 O -0.435139 -0.269253 25 O -0.431656 -0.268672 26 O -0.415214 -0.381822 27 O -0.398903 -0.404881 28 O -0.329451 -0.289238 29 O -0.329426 -0.355023 30 V -0.054839 -0.293516 31 V -0.015583 -0.176824 32 V 0.016252 -0.263521 33 V 0.027783 -0.230591 34 V 0.046739 -0.097467 35 V 0.082053 -0.238586 36 V 0.102045 -0.037329 37 V 0.130767 -0.214236 38 V 0.134065 -0.206934 39 V 0.148557 -0.229274 40 V 0.159655 -0.195998 41 V 0.169937 -0.217924 42 V 0.175800 -0.197582 43 V 0.183567 -0.207582 44 V 0.196616 -0.235347 45 V 0.197517 -0.222739 46 V 0.201914 -0.240599 47 V 0.204241 -0.244154 48 V 0.208172 -0.268417 49 V 0.213879 -0.230410 50 V 0.215101 -0.230319 51 V 0.215317 -0.232410 52 V 0.220597 -0.224941 53 V 0.289541 -0.077370 54 V 0.292948 -0.123734 55 V 0.301233 -0.085610 56 V 0.302122 -0.106762 57 V 0.337428 -0.036238 Total kinetic energy from orbitals=-3.434124805625D+01 Exact polarizability: 160.779 0.000 107.373 -19.760 0.000 61.761 Approx polarizability: 131.065 0.000 83.333 -27.283 0.000 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.5544 -1.6973 -1.5350 -0.2674 -0.0181 0.7942 Low frequencies --- 1.3969 73.6294 77.7358 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2120734 77.6748726 29.4635357 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -486.5544 73.6294 77.7358 Red. masses -- 5.9707 7.6310 6.2037 Frc consts -- 0.8328 0.0244 0.0221 IR Inten -- 10.1994 3.4688 1.5963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 -0.03 0.04 -0.06 2 6 -0.04 0.05 0.04 0.03 0.00 -0.11 0.03 0.04 0.06 3 6 0.02 0.01 -0.03 0.10 0.00 0.02 0.11 0.05 0.21 4 6 -0.01 0.02 -0.01 0.19 0.00 0.21 0.07 0.04 0.13 5 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 -0.07 0.04 -0.13 6 6 0.02 -0.01 -0.03 0.10 0.00 0.02 -0.11 0.05 -0.21 7 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 -0.05 0.07 -0.05 8 6 0.23 0.16 0.24 0.03 0.01 -0.15 0.05 0.07 0.05 9 1 0.02 0.02 -0.02 0.09 0.00 -0.01 0.20 0.05 0.39 10 1 0.01 -0.01 -0.01 0.26 0.00 0.35 0.12 0.04 0.24 11 1 0.01 0.01 -0.01 0.26 0.00 0.35 -0.12 0.04 -0.24 12 1 0.02 -0.02 -0.02 0.09 0.00 -0.01 -0.20 0.05 -0.39 13 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 0.04 0.04 0.05 14 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 -0.04 0.04 -0.05 15 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 -0.03 0.00 16 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 0.16 0.00 17 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 -0.42 0.00 18 1 0.27 -0.20 0.38 0.04 -0.01 -0.17 -0.10 0.08 -0.10 19 1 0.27 0.20 0.38 0.04 0.01 -0.17 0.10 0.08 0.10 4 5 6 A A A Frequencies -- 97.9582 149.9186 165.3617 Red. masses -- 6.5299 10.1534 4.0965 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4859 4.9903 16.5021 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.01 0.04 0.00 -0.17 -0.03 0.02 -0.05 2 6 -0.05 -0.10 -0.01 0.04 0.00 -0.17 0.03 0.02 0.05 3 6 -0.15 -0.01 -0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 4 6 -0.08 0.08 -0.06 0.18 0.00 0.10 -0.04 -0.01 -0.10 5 6 0.08 0.08 0.06 0.18 0.00 0.10 0.04 -0.01 0.10 6 6 0.15 -0.01 0.08 0.07 0.00 -0.12 0.03 0.00 0.11 7 6 0.09 -0.18 -0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 8 6 -0.09 -0.18 0.04 0.08 0.00 -0.04 0.12 0.05 0.25 9 1 -0.28 -0.01 -0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 10 1 -0.16 0.14 -0.13 0.25 0.00 0.25 -0.10 -0.02 -0.25 11 1 0.16 0.14 0.13 0.25 0.00 0.25 0.10 -0.02 0.25 12 1 0.28 -0.01 0.16 0.03 0.00 -0.21 0.08 0.00 0.23 13 1 0.01 -0.22 -0.10 0.17 0.00 0.03 -0.11 -0.07 -0.19 14 1 -0.01 -0.22 0.10 0.17 0.00 0.03 0.11 -0.07 0.19 15 16 0.00 0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 16 8 0.00 0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 17 8 0.00 -0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 18 1 0.17 -0.18 -0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 19 1 -0.17 -0.18 0.07 0.06 0.00 -0.03 0.14 0.08 0.40 7 8 9 A A A Frequencies -- 227.6186 241.4224 287.6624 Red. masses -- 5.2896 13.2150 3.8464 Frc consts -- 0.1615 0.4538 0.1875 IR Inten -- 5.2495 83.8032 24.9368 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.15 0.04 -0.11 0.03 0.03 0.01 -0.01 2 6 0.13 -0.01 0.15 -0.04 -0.11 -0.03 0.03 -0.01 -0.01 3 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 -0.04 0.01 -0.11 4 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 0.03 0.00 0.05 5 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 0.03 0.00 0.05 6 6 0.14 0.01 0.18 0.06 -0.04 -0.04 -0.04 -0.01 -0.11 7 6 0.04 0.05 -0.03 0.15 -0.15 0.19 0.01 0.13 0.18 8 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 0.01 -0.13 0.18 9 1 0.24 0.00 0.37 -0.09 -0.04 0.10 -0.12 0.01 -0.26 10 1 -0.09 0.00 -0.32 0.01 0.07 0.15 0.06 0.00 0.11 11 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 0.06 0.00 0.11 12 1 0.24 0.00 0.37 0.09 -0.04 -0.10 -0.12 -0.01 -0.26 13 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 0.15 0.28 0.25 14 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 0.15 -0.28 0.25 15 16 -0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 0.02 16 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 -0.17 17 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 -0.08 18 1 0.02 0.07 -0.11 0.17 -0.17 0.30 -0.11 0.11 0.33 19 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 -0.11 -0.11 0.33 10 11 12 A A A Frequencies -- 366.2048 410.2183 442.5045 Red. masses -- 3.6330 2.5420 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4874 0.5065 0.9951 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 0.03 0.14 0.06 0.01 -0.10 0.08 2 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.08 3 6 0.06 0.02 0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 4 6 0.03 0.00 -0.03 0.06 -0.08 0.09 0.07 0.07 0.14 5 6 0.03 0.00 -0.03 -0.06 -0.08 -0.09 -0.07 0.07 -0.14 6 6 0.06 -0.02 0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 7 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 8 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 9 1 0.10 0.02 0.13 0.12 0.02 -0.15 -0.20 -0.01 -0.14 10 1 0.03 0.00 -0.04 0.19 -0.14 0.29 0.22 0.10 0.49 11 1 0.03 0.00 -0.04 -0.19 -0.14 -0.29 -0.22 0.10 -0.49 12 1 0.10 -0.02 0.13 -0.12 0.02 0.15 0.20 -0.01 0.14 13 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 14 1 0.05 -0.46 0.06 0.06 -0.26 0.14 0.10 0.13 0.04 15 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.27 0.21 0.21 0.35 -0.06 -0.18 -0.21 0.03 0.03 19 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 13 14 15 A A A Frequencies -- 449.2658 486.3348 558.3640 Red. masses -- 2.9830 4.8319 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.0997 0.3609 1.1511 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.23 -0.18 -0.02 0.09 0.16 -0.02 -0.05 2 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 0.16 0.02 -0.05 3 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 -0.05 0.35 0.01 4 6 0.04 0.00 0.03 0.14 0.13 -0.10 -0.25 0.02 0.12 5 6 0.04 0.00 0.03 -0.14 0.13 0.10 -0.25 -0.02 0.12 6 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 -0.05 -0.35 0.01 7 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 0.14 0.05 -0.08 8 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 9 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 -0.06 0.33 -0.03 10 1 -0.01 0.01 -0.06 0.17 -0.02 -0.19 -0.14 -0.20 0.05 11 1 -0.01 -0.01 -0.06 -0.17 -0.02 0.19 -0.14 0.20 0.05 12 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 13 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 14 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 15 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 19 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 16 17 18 A A A Frequencies -- 708.2466 729.4156 741.3062 Red. masses -- 3.1353 1.1333 1.0747 Frc consts -- 0.9266 0.3552 0.3480 IR Inten -- 0.0285 3.3457 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.26 0.00 0.00 -0.01 -0.01 0.00 -0.02 2 6 -0.12 -0.03 -0.26 0.00 0.00 -0.01 0.01 0.00 0.02 3 6 0.00 -0.02 0.04 -0.02 -0.01 -0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 -0.06 -0.01 0.00 -0.01 -0.02 -0.01 0.00 5 6 0.04 0.00 0.06 -0.01 0.00 -0.01 0.02 -0.01 0.00 6 6 0.00 -0.02 -0.04 -0.02 0.01 -0.02 0.01 0.00 -0.01 7 6 -0.02 0.04 -0.03 0.02 -0.02 0.05 -0.02 0.01 -0.04 8 6 0.02 0.04 0.03 0.02 0.02 0.05 0.02 0.01 0.04 9 1 0.20 -0.01 0.53 0.09 0.00 0.22 0.02 0.00 0.06 10 1 -0.06 0.03 -0.07 0.09 0.00 0.21 -0.02 0.01 0.01 11 1 0.06 0.03 0.07 0.09 0.00 0.21 0.02 0.01 -0.01 12 1 -0.20 -0.01 -0.53 0.09 0.00 0.22 -0.02 0.00 -0.06 13 1 -0.16 -0.06 -0.12 0.27 -0.15 0.32 -0.28 0.17 -0.34 14 1 0.16 -0.06 0.12 0.27 0.15 0.32 0.28 0.17 0.34 15 16 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 18 1 0.02 0.06 -0.17 -0.19 0.10 -0.38 0.22 -0.13 0.45 19 1 -0.02 0.06 0.17 -0.19 -0.10 -0.38 -0.22 -0.13 -0.45 19 20 21 A A A Frequencies -- 813.0148 820.6274 859.5247 Red. masses -- 1.2593 5.6166 2.7382 Frc consts -- 0.4904 2.2285 1.1919 IR Inten -- 73.9782 2.3849 6.3430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 -0.03 -0.13 0.05 2 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 -0.03 0.13 0.05 3 6 0.03 0.00 0.06 0.06 -0.22 -0.03 0.09 0.14 -0.05 4 6 0.02 0.00 0.05 0.27 0.16 -0.13 0.05 0.03 -0.03 5 6 0.02 0.00 0.05 -0.27 0.16 0.13 0.05 -0.03 -0.03 6 6 0.03 0.00 0.06 -0.06 -0.22 0.03 0.09 -0.14 -0.05 7 6 0.00 -0.03 0.02 0.14 0.05 -0.08 -0.10 -0.10 0.03 8 6 0.00 0.03 0.02 -0.14 0.05 0.08 -0.10 0.10 0.03 9 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 0.20 0.14 -0.09 10 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 0.14 -0.10 0.00 11 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 0.14 0.10 0.00 12 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 0.20 -0.14 -0.09 13 1 0.20 -0.04 0.20 0.22 0.25 -0.07 -0.13 0.14 -0.07 14 1 0.20 0.04 0.20 -0.22 0.25 0.07 -0.13 -0.14 -0.07 15 16 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 17 8 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 18 1 -0.13 0.02 -0.11 0.06 0.03 0.09 -0.53 -0.03 -0.04 19 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 -0.53 0.03 -0.04 22 23 24 A A A Frequencies -- 894.3095 944.5336 955.8836 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1303 5.6564 7.1861 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 0.02 -0.01 0.01 -0.04 0.02 -0.05 2 6 -0.03 0.00 -0.06 0.02 0.01 0.01 0.04 0.02 0.05 3 6 0.03 -0.03 0.10 -0.02 -0.06 0.05 -0.04 -0.09 0.00 4 6 0.03 0.01 0.06 -0.04 -0.02 -0.02 -0.02 0.02 -0.03 5 6 -0.03 0.01 -0.06 -0.04 0.02 -0.02 0.02 0.02 0.03 6 6 -0.03 -0.03 -0.10 -0.02 0.06 0.05 0.04 -0.09 0.00 7 6 -0.01 0.03 0.01 0.05 -0.07 -0.07 -0.04 0.07 0.07 8 6 0.01 0.03 -0.01 0.05 0.07 -0.07 0.04 0.07 -0.07 9 1 -0.27 -0.03 -0.48 -0.13 -0.06 -0.15 -0.05 -0.08 0.11 10 1 -0.16 0.03 -0.31 0.04 0.04 0.22 0.03 0.14 0.20 11 1 0.16 0.03 0.31 0.04 -0.04 0.22 -0.03 0.14 -0.20 12 1 0.27 -0.03 0.48 -0.13 0.06 -0.15 0.05 -0.08 -0.11 13 1 -0.14 -0.08 -0.08 0.30 0.39 0.01 -0.30 -0.39 -0.01 14 1 0.14 -0.08 0.08 0.30 -0.39 0.01 0.30 -0.39 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 18 1 0.11 0.02 -0.06 -0.31 -0.05 0.20 0.33 0.06 -0.21 19 1 -0.11 0.02 0.06 -0.31 0.05 0.20 -0.33 0.06 0.21 25 26 27 A A A Frequencies -- 956.6683 976.2050 985.6467 Red. masses -- 1.6689 2.9050 1.6946 Frc consts -- 0.8999 1.6311 0.9700 IR Inten -- 21.3256 194.9200 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 0.02 -0.05 0.01 0.00 0.03 2 6 0.01 0.00 0.01 -0.03 -0.02 -0.05 -0.01 0.00 -0.03 3 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 0.05 0.01 0.08 4 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 -0.06 0.00 -0.13 5 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 0.06 0.00 0.13 6 6 -0.06 0.04 -0.08 0.04 0.00 0.07 -0.05 0.01 -0.08 7 6 0.04 0.00 -0.02 0.03 0.05 0.06 0.01 -0.01 -0.01 8 6 0.04 0.00 -0.02 0.03 -0.05 0.06 -0.01 -0.01 0.01 9 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 -0.15 0.01 -0.33 10 1 -0.19 0.03 -0.32 0.08 0.01 0.17 0.26 -0.03 0.51 11 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 -0.26 -0.03 -0.51 12 1 0.17 0.03 0.43 -0.19 0.01 -0.30 0.15 0.01 0.33 13 1 -0.03 0.21 -0.16 -0.25 -0.06 -0.17 0.02 0.07 -0.03 14 1 -0.03 -0.21 -0.16 -0.25 0.06 -0.17 -0.02 0.07 0.03 15 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 16 8 0.07 0.00 -0.04 0.19 0.00 -0.09 0.00 0.00 0.00 17 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 18 1 -0.18 0.05 -0.07 -0.02 0.15 -0.39 -0.06 0.00 0.02 19 1 -0.18 -0.05 -0.07 -0.02 -0.15 -0.39 0.06 0.00 -0.02 28 29 30 A A A Frequencies -- 1025.1435 1049.1255 1103.5162 Red. masses -- 1.7308 1.1966 1.8017 Frc consts -- 1.0717 0.7760 1.2927 IR Inten -- 38.3406 2.1928 3.3092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 0.04 0.01 2 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 -0.04 0.01 3 6 -0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 0.06 0.01 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.15 -0.03 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 -0.03 6 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 -0.06 0.01 7 6 0.07 0.02 0.04 -0.06 0.02 -0.06 0.00 -0.01 -0.01 8 6 0.07 -0.02 0.04 0.06 0.02 0.06 0.00 0.01 -0.01 9 1 -0.09 -0.03 -0.05 -0.03 -0.01 -0.01 -0.53 0.06 0.27 10 1 -0.02 0.05 0.03 -0.01 0.03 0.02 -0.02 0.31 0.01 11 1 -0.02 -0.05 0.03 0.01 0.03 -0.02 -0.02 -0.31 0.01 12 1 -0.09 0.03 -0.05 0.03 -0.01 0.01 -0.53 -0.06 0.27 13 1 -0.30 0.19 -0.35 0.32 -0.22 0.38 0.05 0.03 0.02 14 1 -0.30 -0.19 -0.35 -0.32 -0.22 -0.38 0.05 -0.03 0.02 15 16 0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.25 0.15 -0.35 0.29 -0.11 0.31 -0.04 -0.01 0.03 19 1 -0.25 -0.15 -0.35 -0.29 -0.11 -0.31 -0.04 0.01 0.03 31 32 33 A A A Frequencies -- 1165.0157 1193.3614 1223.2008 Red. masses -- 1.3488 1.0583 17.7482 Frc consts -- 1.0786 0.8880 15.6459 IR Inten -- 11.2420 1.5616 220.8410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 7 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 8 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 9 1 0.30 -0.06 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 10 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 11 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 12 1 -0.30 -0.06 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 14 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 18 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 19 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8148 1304.7068 1314.1238 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4112 56.0209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.03 -0.02 -0.05 0.00 -0.06 0.01 0.03 2 6 0.05 0.08 -0.03 0.02 -0.05 0.00 -0.06 -0.01 0.03 3 6 0.01 -0.03 0.00 0.04 0.03 -0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 -0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 -0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 -0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 0.01 0.01 0.00 -0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 0.29 0.00 0.02 0.00 0.18 0.02 -0.09 10 1 -0.05 0.07 0.02 -0.10 0.20 0.05 0.05 -0.03 -0.02 11 1 0.05 0.07 -0.02 0.10 0.20 -0.05 0.05 0.03 -0.02 12 1 0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 -0.02 -0.09 13 1 0.05 0.12 0.00 0.15 0.39 -0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 -0.15 0.39 0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.01 0.00 0.43 0.01 -0.28 0.38 0.01 -0.26 19 1 0.07 -0.01 0.00 -0.43 0.01 0.28 0.38 -0.01 -0.26 37 38 39 A A A Frequencies -- 1354.7709 1381.9466 1449.3287 Red. masses -- 2.0053 1.9510 6.6482 Frc consts -- 2.1685 2.1952 8.2278 IR Inten -- 0.1101 1.9042 28.9118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.04 -0.05 0.07 0.02 -0.17 0.36 0.08 2 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 -0.17 -0.36 0.08 3 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 0.19 0.11 -0.10 4 6 -0.04 0.07 0.02 0.02 0.15 -0.01 -0.03 -0.17 0.02 5 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 -0.03 0.17 0.02 6 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 0.19 -0.11 -0.10 7 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 8 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 9 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 0.02 0.04 0.00 10 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 -0.22 0.31 0.11 11 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 12 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 13 1 0.10 0.31 0.02 -0.01 -0.21 0.01 0.02 0.07 -0.02 14 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 0.02 -0.07 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 -0.26 0.03 0.10 19 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 40 41 42 A A A Frequencies -- 1532.4295 1640.6232 1652.0196 Red. masses -- 7.0156 9.5787 9.8629 Frc consts -- 9.7068 15.1906 15.8593 IR Inten -- 73.3392 3.5655 2.3309 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.06 0.05 2 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.14 0.06 0.05 3 6 -0.16 0.05 0.07 0.00 0.05 0.01 -0.29 0.21 0.14 4 6 0.08 -0.02 -0.04 0.08 -0.05 -0.04 0.28 -0.32 -0.14 5 6 0.08 0.02 -0.04 -0.08 -0.05 0.04 0.28 0.32 -0.14 6 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 -0.29 -0.21 0.14 7 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 0.13 0.07 -0.05 8 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 9 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 10 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 11 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 12 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 13 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 14 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 0.08 0.04 -0.04 15 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.06 0.03 19 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.06 0.03 43 44 45 A A A Frequencies -- 1729.2838 2698.7274 2702.1284 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8927 4.6943 4.7117 IR Inten -- 0.4878 17.2372 90.0382 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 0.01 -0.03 0.04 0.04 0.03 -0.04 -0.04 8 6 0.01 -0.02 -0.01 0.03 0.04 -0.04 0.03 0.04 -0.04 9 1 -0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 10 1 -0.03 -0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 13 1 -0.01 0.00 -0.02 0.39 -0.15 -0.42 -0.38 0.14 0.42 14 1 0.01 0.00 0.02 -0.39 -0.15 0.42 -0.38 -0.14 0.42 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.00 -0.07 -0.36 -0.07 0.07 0.38 0.07 19 1 -0.01 -0.02 0.00 0.07 -0.36 0.07 0.07 -0.38 0.07 46 47 48 A A A Frequencies -- 2744.0354 2748.4193 2753.7103 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4853 53.1455 58.9182 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 5 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 11 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 14 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 19 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 49 50 51 A A A Frequencies -- 2761.0131 2761.6556 2770.5860 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1164 249.4022 21.1309 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 0.02 0.01 -0.01 -0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 6 0.02 0.03 -0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 8 6 -0.02 0.03 0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 9 1 0.00 -0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 10 1 -0.10 -0.06 0.05 0.43 0.25 -0.21 -0.16 -0.09 0.08 11 1 0.10 -0.06 -0.05 0.43 -0.25 -0.21 -0.16 0.09 0.08 12 1 0.00 -0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 13 1 -0.23 0.11 0.26 0.11 -0.05 -0.12 0.23 -0.11 -0.26 14 1 0.23 0.11 -0.26 0.11 0.05 -0.12 0.23 0.11 -0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.56 -0.12 0.03 0.23 0.05 0.06 0.52 0.12 19 1 0.07 -0.56 0.12 0.03 -0.23 0.05 0.06 -0.52 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.998422574.085442756.86084 X 0.99977 0.00000 -0.02126 Y 0.00000 1.00000 0.00000 Z 0.02126 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00527 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.4 (Joules/Mol) 82.55386 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.84 140.94 215.70 237.92 (Kelvin) 327.49 347.35 413.88 526.89 590.21 636.66 646.39 699.73 803.36 1019.01 1049.47 1066.57 1169.75 1180.70 1236.66 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.95 1509.46 1587.71 1676.20 1716.98 1759.91 1825.54 1877.18 1890.73 1949.21 1988.31 2085.26 2204.82 2360.49 2376.88 2488.05 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099061 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.278 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.495 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188667D-43 -43.724305 -100.678933 Total V=0 0.613797D+17 16.788025 38.655855 Vib (Bot) 0.243610D-57 -57.613305 -132.659538 Vib (Bot) 1 0.279968D+01 0.447109 1.029506 Vib (Bot) 2 0.265019D+01 0.423277 0.974632 Vib (Bot) 3 0.209587D+01 0.321365 0.739970 Vib (Bot) 4 0.135256D+01 0.131156 0.301999 Vib (Bot) 5 0.122052D+01 0.086545 0.199277 Vib (Bot) 6 0.866198D+00 -0.062383 -0.143642 Vib (Bot) 7 0.811662D+00 -0.090625 -0.208671 Vib (Bot) 8 0.665629D+00 -0.176768 -0.407024 Vib (Bot) 9 0.498434D+00 -0.302392 -0.696283 Vib (Bot) 10 0.431218D+00 -0.365304 -0.841143 Vib (Bot) 11 0.389885D+00 -0.409063 -0.941902 Vib (Bot) 12 0.381933D+00 -0.418013 -0.962510 Vib (Bot) 13 0.342018D+00 -0.465950 -1.072891 Vib (Bot) 14 0.278797D+00 -0.554712 -1.277273 Vib (V=0) 0.792546D+03 2.899024 6.675250 Vib (V=0) 1 0.334398D+01 0.524264 1.207161 Vib (V=0) 2 0.319695D+01 0.504735 1.162196 Vib (V=0) 3 0.265469D+01 0.424014 0.976328 Vib (V=0) 4 0.194202D+01 0.288253 0.663728 Vib (V=0) 5 0.181896D+01 0.259824 0.598268 Vib (V=0) 6 0.150015D+01 0.176134 0.405564 Vib (V=0) 7 0.145331D+01 0.162358 0.373842 Vib (V=0) 8 0.133250D+01 0.124668 0.287059 Vib (V=0) 9 0.120600D+01 0.081348 0.187310 Vib (V=0) 10 0.116026D+01 0.064557 0.148648 Vib (V=0) 11 0.113404D+01 0.054630 0.125789 Vib (V=0) 12 0.112918D+01 0.052765 0.121496 Vib (V=0) 13 0.110579D+01 0.043671 0.100556 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904662D+06 5.956486 13.715316 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007064 0.000006270 -0.000003190 2 6 0.000007742 -0.000006421 -0.000003384 3 6 -0.000002814 -0.000000521 0.000002653 4 6 0.000001357 -0.000003193 -0.000000468 5 6 0.000001305 0.000003192 -0.000000442 6 6 -0.000002758 0.000000488 0.000002553 7 6 -0.000011046 0.000000389 -0.000005070 8 6 -0.000011892 -0.000000455 -0.000005397 9 1 -0.000000058 -0.000000062 -0.000000115 10 1 -0.000000103 -0.000000042 -0.000000053 11 1 -0.000000093 0.000000040 -0.000000050 12 1 -0.000000060 0.000000068 -0.000000104 13 1 0.000001018 -0.000000278 0.000001868 14 1 0.000001114 0.000000231 0.000002063 15 16 0.000006876 0.000000328 0.000006598 16 8 0.000001123 -0.000000059 -0.000000207 17 8 -0.000000071 -0.000000158 0.000001419 18 1 0.000000595 -0.000000382 0.000000604 19 1 0.000000700 0.000000565 0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011892 RMS 0.000003482 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006693 RMS 0.000001420 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 --- -0.04100 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06616 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15919 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35679 0.38931 0.42780 Eigenvalues --- 0.49749 0.52279 0.55780 0.59525 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.52912 -0.52912 -0.29145 0.29145 -0.24289 D12 R20 R19 A29 R5 1 0.24289 -0.11451 -0.11451 0.10810 0.09880 Angle between quadratic step and forces= 115.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002566 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 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R14 4.47497 0.00001 0.00000 -0.00013 -0.00013 4.47484 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47495 0.00001 0.00000 -0.00012 -0.00012 4.47484 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.68530 0.00000 0.00000 -0.00004 -0.00004 4.68526 R20 4.68530 0.00000 0.00000 -0.00003 -0.00003 4.68526 R21 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R22 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A3 2.11851 0.00000 0.00000 0.00001 0.00001 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A20 1.59438 0.00000 0.00000 0.00003 0.00003 1.59440 A21 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97792 0.00000 0.00000 -0.00004 -0.00004 1.97789 A24 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A25 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A26 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97792 0.00000 0.00000 -0.00004 -0.00004 1.97789 A29 1.27897 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.18659 0.00000 0.00000 0.00002 0.00002 1.18662 A31 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A32 1.98241 0.00000 0.00000 0.00001 0.00001 1.98242 A33 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A34 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A35 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A36 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A37 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A38 2.43124 0.00000 0.00000 0.00001 0.00001 2.43125 A39 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A40 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 A41 2.24423 0.00000 0.00000 -0.00004 -0.00004 2.24419 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96248 0.00000 0.00000 0.00004 0.00004 -2.96244 D3 2.96248 0.00000 0.00000 -0.00004 -0.00004 2.96244 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D6 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D7 -2.98487 0.00000 0.00000 0.00004 0.00004 -2.98483 D8 0.17387 0.00000 0.00000 0.00005 0.00005 0.17392 D9 0.64280 0.00000 0.00000 0.00010 0.00010 0.64290 D10 -0.79325 0.00000 0.00000 0.00003 0.00003 -0.79322 D11 -2.86163 0.00000 0.00000 0.00006 0.00006 -2.86157 D12 -2.68414 0.00000 0.00000 0.00006 0.00006 -2.68408 D13 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16298 D14 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D15 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98487 0.00000 0.00000 -0.00004 -0.00004 2.98483 D18 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D19 -0.64281 0.00000 0.00000 -0.00009 -0.00009 -0.64290 D20 0.79325 0.00000 0.00000 -0.00003 -0.00003 0.79322 D21 2.86163 0.00000 0.00000 -0.00006 -0.00006 2.86157 D22 2.68413 0.00000 0.00000 -0.00005 -0.00005 2.68408 D23 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D24 -0.09461 0.00000 0.00000 -0.00002 -0.00002 -0.09463 D25 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D31 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D38 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D39 2.68150 0.00000 0.00000 0.00001 0.00001 2.68151 D40 -1.02174 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D41 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D42 -2.75377 0.00000 0.00000 -0.00002 -0.00002 -2.75379 D43 -1.41908 0.00000 0.00000 0.00001 0.00001 -1.41907 D44 1.16087 0.00000 0.00000 -0.00002 -0.00002 1.16084 D45 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D46 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D47 -2.68150 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D48 1.02173 0.00000 0.00000 0.00003 0.00003 1.02176 D49 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D50 2.75377 0.00000 0.00000 0.00002 0.00002 2.75379 D51 1.41908 0.00000 0.00000 -0.00001 -0.00001 1.41907 D52 -1.16088 0.00000 0.00000 0.00003 0.00003 -1.16084 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000128 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy= 1.014323D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3681 -DE/DX = 0.0 ! ! R15 R(7,18) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.368 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(13,15) 2.4794 -DE/DX = 0.0 ! ! R20 R(14,15) 2.4794 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8147 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8146 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3816 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4123 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7816 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4123 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1541 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.351 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.1928 -DE/DX = 0.0 ! ! A22 A(13,7,18) 111.7794 -DE/DX = 0.0 ! ! A23 A(15,7,18) 113.3266 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1539 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3512 -DE/DX = 0.0 ! ! A26 A(2,8,19) 121.1928 -DE/DX = 0.0 ! ! A27 A(14,8,19) 111.7795 -DE/DX = 0.0 ! ! A28 A(15,8,19) 113.3266 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2797 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.9868 -DE/DX = 0.0 ! ! A31 A(7,15,16) 107.1076 -DE/DX = 0.0 ! ! A32 A(7,15,17) 113.5837 -DE/DX = 0.0 ! ! A33 A(8,15,13) 67.9869 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.1076 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.5843 -DE/DX = 0.0 ! ! A36 A(13,15,14) 52.2771 -DE/DX = 0.0 ! ! A37 A(13,15,16) 84.4332 -DE/DX = 0.0 ! ! A38 A(13,15,17) 139.2998 -DE/DX = 0.0 ! ! A39 A(14,15,16) 84.4331 -DE/DX = 0.0 ! ! A40 A(14,15,17) 139.3004 -DE/DX = 0.0 ! ! A41 A(16,15,17) 128.5848 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7375 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7377 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4521 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5307 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0206 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9622 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8299 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4499 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9592 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.79 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9301 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.4209 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4521 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5307 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0205 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9623 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8305 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.45 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9594 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7895 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.93 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.4206 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5352 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1731 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7193 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7193 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5353 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1731 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4057 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.1665 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) 153.6388 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) -58.5413 -DE/DX = 0.0 ! ! D41 D(18,7,15,8) 175.4596 -DE/DX = 0.0 ! ! D42 D(18,7,15,14) -157.7795 -DE/DX = 0.0 ! ! D43 D(18,7,15,16) -81.3073 -DE/DX = 0.0 ! ! D44 D(18,7,15,17) 66.5127 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.4057 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -77.1664 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -153.6388 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 58.5406 -DE/DX = 0.0 ! ! D49 D(19,8,15,7) -175.4597 -DE/DX = 0.0 ! ! D50 D(19,8,15,13) 157.7795 -DE/DX = 0.0 ! ! D51 D(19,8,15,16) 81.3071 -DE/DX = 0.0 ! ! 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KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 13:05:41 2018.