Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12376. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computation TS\Excercise_3\Ex_3_cheletropic_TS_opt.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 0.6632 0.78234 0.6227 C 0.63483 -0.68703 0.69936 C 1.76356 -1.42074 0.12736 C 2.81506 -0.77996 -0.42974 C 2.8467 0.67086 -0.50028 C 1.82431 1.40751 -0.0124 C -0.43346 1.51264 0.96246 C -0.49215 -1.3318 1.11365 H 1.72334 -2.50865 0.18302 H 3.66401 -1.32341 -0.84359 H 3.71842 1.13412 -0.96155 H 1.83154 2.49639 -0.06206 H -1.19167 1.20668 1.67509 H -1.2131 -0.92859 1.81875 S -1.81235 -0.01728 -0.39933 O -3.11303 0.02679 0.17725 O -1.40422 -0.13779 -1.75541 H -0.51362 2.5665 0.72191 H -0.61555 -2.40137 0.9843 Add virtual bond connecting atoms S15 and C7 Dist= 4.67D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and H13 Dist= 4.70D+00. Add virtual bond connecting atoms S15 and H14 Dist= 4.67D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4716 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4637 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3607 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4627 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3629 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3515 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0901 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4529 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3513 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0846 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4691 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0861 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.4 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0844 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4873 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.4717 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4234 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4213 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.6688 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.4876 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.2284 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.7481 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.2742 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3096 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5835 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.8826 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.5292 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6902 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.7528 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.5567 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6891 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.5503 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.7603 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.6016 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.853 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.5409 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 125.1756 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 88.8435 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 121.7372 calculate D2E/DX2 analytically ! ! A22 A(13,7,18) 111.6161 calculate D2E/DX2 analytically ! ! A23 A(15,7,18) 116.0234 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.7945 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 90.2358 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 121.6318 calculate D2E/DX2 analytically ! ! A27 A(14,8,19) 111.5976 calculate D2E/DX2 analytically ! ! A28 A(15,8,19) 113.7301 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 71.6085 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 66.3048 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 105.5284 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 114.7335 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 66.8268 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 105.3225 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 113.3959 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 51.1346 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 82.8172 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 139.9795 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 82.499 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 139.054 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 130.6548 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.4316 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -171.1878 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.6869 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0693 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.7588 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9961 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.8079 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 8.947 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 28.0496 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -46.7377 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -166.9692 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -161.1518 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 124.061 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 3.8294 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.3688 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.4097 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 172.024 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -8.7544 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -30.3922 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 48.5943 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 166.9658 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 159.1861 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -121.8274 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -3.4559 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.1224 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.093 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.6922 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0924 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.1197 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.8956 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.6737 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.1022 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.0676 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.7226 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.1661 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0437 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 51.8326 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 78.8318 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) 153.1731 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) -56.0795 calculate D2E/DX2 analytically ! ! D41 D(18,7,15,8) 176.9766 calculate D2E/DX2 analytically ! ! D42 D(18,7,15,14) -156.0242 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,16) -81.6829 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,17) 69.0645 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -51.8638 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -78.4534 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -153.484 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 57.8038 calculate D2E/DX2 analytically ! ! D49 D(19,8,15,7) -176.9432 calculate D2E/DX2 analytically ! ! D50 D(19,8,15,13) 156.4672 calculate D2E/DX2 analytically ! ! D51 D(19,8,15,16) 81.4366 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,17) -67.2756 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 0.663195 0.782335 0.622700 2 6 0 0.634828 -0.687029 0.699361 3 6 0 1.763563 -1.420738 0.127360 4 6 0 2.815061 -0.779963 -0.429740 5 6 0 2.846696 0.670856 -0.500278 6 6 0 1.824309 1.407513 -0.012402 7 6 0 -0.433456 1.512639 0.962456 8 6 0 -0.492152 -1.331803 1.113650 9 1 0 1.723335 -2.508645 0.183021 10 1 0 3.664012 -1.323406 -0.843586 11 1 0 3.718419 1.134118 -0.961553 12 1 0 1.831544 2.496394 -0.062058 13 1 0 -1.191666 1.206679 1.675093 14 1 0 -1.213103 -0.928593 1.818745 15 16 0 -1.812354 -0.017281 -0.399326 16 8 0 -3.113029 0.026788 0.177249 17 8 0 -1.404218 -0.137792 -1.755410 18 1 0 -0.513616 2.566495 0.721908 19 1 0 -0.615551 -2.401373 0.984296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471636 0.000000 3 C 2.511912 1.462722 0.000000 4 C 2.859883 2.457015 1.351518 0.000000 5 C 2.457882 2.859256 2.437596 1.452877 0.000000 6 C 1.463690 2.511688 2.832354 2.437378 1.351282 7 C 1.360669 2.459469 3.758853 4.212730 3.688846 8 C 2.458747 1.362884 2.463519 3.691103 4.214655 9 H 3.485364 2.183973 1.090073 2.134405 3.440649 10 H 3.948296 3.458557 2.136332 1.089641 2.182418 11 H 3.459480 3.947625 3.396245 2.182335 1.089627 12 H 2.184475 3.485121 3.922298 3.440496 2.134282 13 H 2.174421 2.806112 4.246431 4.942765 4.618194 14 H 2.806830 2.173988 3.458834 4.615613 4.941465 15 S 2.795043 2.764846 3.877405 4.689944 4.710676 16 O 3.876744 3.850788 5.087138 6.013446 6.032594 17 O 3.282718 3.238097 3.902001 4.469016 4.505501 18 H 2.139615 3.450341 4.630017 4.858515 4.047083 19 H 3.449919 2.140937 2.712226 4.049391 4.861040 6 7 8 9 10 6 C 0.000000 7 C 2.461484 0.000000 8 C 3.760031 2.849062 0.000000 9 H 3.922331 4.629254 2.675707 0.000000 10 H 3.396070 5.300395 4.593968 2.494983 0.000000 11 H 2.136185 4.591640 5.302466 4.308147 2.460955 12 H 1.090037 2.673505 4.630005 5.012204 4.308085 13 H 3.461803 1.084595 2.692291 4.952488 6.026830 14 H 4.246924 2.701980 1.086051 3.714139 5.570470 15 S 3.924929 2.469102 2.400000 4.364301 5.647470 16 O 5.130271 3.162976 3.097033 5.460666 6.985228 17 O 3.981134 3.324620 3.238677 4.377219 5.284322 18 H 2.710783 1.083929 3.917991 5.572378 5.919010 19 H 4.631839 3.918306 1.084408 2.474659 4.776801 11 12 13 14 15 11 H 0.000000 12 H 2.495032 0.000000 13 H 5.573697 3.717641 0.000000 14 H 6.025342 4.953568 2.140206 0.000000 15 S 5.677259 4.439629 2.487277 2.471726 0.000000 16 O 7.013682 5.532181 2.706901 2.686444 1.423424 17 O 5.337544 4.502947 3.690682 3.665580 1.421289 18 H 4.774502 2.473720 1.793715 3.729340 3.101578 19 H 5.921936 5.574159 3.718487 1.795120 3.005103 16 17 18 19 16 O 0.000000 17 O 2.585013 0.000000 18 H 3.674740 3.774049 0.000000 19 H 3.575568 3.640300 4.975837 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 -0.663195 0.782335 -0.622700 2 6 0 -0.634828 -0.687029 -0.699361 3 6 0 -1.763563 -1.420738 -0.127360 4 6 0 -2.815061 -0.779963 0.429740 5 6 0 -2.846696 0.670856 0.500278 6 6 0 -1.824309 1.407513 0.012402 7 6 0 0.433456 1.512639 -0.962456 8 6 0 0.492152 -1.331803 -1.113650 9 1 0 -1.723335 -2.508645 -0.183021 10 1 0 -3.664012 -1.323406 0.843586 11 1 0 -3.718419 1.134118 0.961553 12 1 0 -1.831544 2.496394 0.062058 13 1 0 1.191666 1.206679 -1.675093 14 1 0 1.213103 -0.928593 -1.818745 15 16 0 1.812354 -0.017281 0.399326 16 8 0 3.113029 0.026788 -0.177249 17 8 0 1.404218 -0.137792 1.755410 18 1 0 0.513616 2.566495 -0.721908 19 1 0 0.615551 -2.401373 -0.984296 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9505947 0.7022923 0.6588789 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.253256955583 1.478398881228 -1.176732377051 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 -1.199651113274 -1.298296668658 -1.321600672124 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 -3.332651149315 -2.684805725371 -0.240675434388 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 -5.319694390349 -1.473916449045 0.812090994243 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 -5.379475857899 1.267734129749 0.945388496204 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 -3.447444416601 2.659814100470 0.023436469397 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 0.819113107166 2.858473420872 -1.818778169056 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 0.930032435671 -2.516742960761 -2.104493421991 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 -3.256631260436 -4.740652013938 -0.345859480670 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 -6.923979287579 -2.500874876958 1.594146595433 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 -7.026793585678 2.143172448736 1.817071918151 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 -3.461116571165 4.717500981866 0.117272710251 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 2.251922354446 2.280292803501 -3.165466931217 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 2.292432386088 -1.754786495994 -3.436929869658 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 3.424852672669 -0.032656402091 0.754616863637 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 5.882772211127 0.050621922128 -0.334951981431 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 2.653587406148 -0.260389182841 3.317244236825 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.970593567535 4.849972643339 -1.364208327243 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 1.163222736984 -4.537937342299 -1.860049787798 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 337.2771647981 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) = 0.290658110561E-02 A.U. after 21 cycles NFock= 20 Conv=0.38D-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=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=2.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.41D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=3.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.01D-07 Max=8.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=2.69D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.20D-09 Max=4.40D-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 -- -1.17738 -1.10821 -1.09431 -1.03198 -0.99968 Alpha occ. eigenvalues -- -0.91259 -0.85648 -0.78141 -0.73601 -0.73025 Alpha occ. eigenvalues -- -0.64140 -0.62089 -0.60324 -0.55290 -0.55061 Alpha occ. eigenvalues -- -0.54202 -0.53797 -0.53208 -0.51975 -0.50937 Alpha occ. eigenvalues -- -0.48309 -0.46589 -0.44197 -0.43279 -0.42989 Alpha occ. eigenvalues -- -0.41449 -0.40325 -0.33288 -0.32827 Alpha virt. eigenvalues -- -0.05109 -0.01433 0.01873 0.02726 0.04061 Alpha virt. eigenvalues -- 0.08156 0.10503 0.12831 0.13264 0.14494 Alpha virt. eigenvalues -- 0.15786 0.17185 0.17839 0.18436 0.19761 Alpha virt. eigenvalues -- 0.19793 0.20330 0.20429 0.20875 0.21372 Alpha virt. eigenvalues -- 0.21479 0.21492 0.22144 0.29557 0.30099 Alpha virt. eigenvalues -- 0.30667 0.31164 0.34435 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17738 -1.10821 -1.09431 -1.03198 -0.99968 1 1 C 1S 0.05575 0.41121 -0.06166 -0.25090 -0.30670 2 1PX 0.02312 -0.02647 -0.00015 -0.18340 0.00016 3 1PY -0.00958 -0.05827 0.00426 0.01672 -0.20379 4 1PZ 0.00222 0.02794 0.00518 0.07144 -0.02555 5 2 C 1S 0.05861 0.41197 -0.05954 -0.25369 0.30207 6 1PX 0.02479 -0.02837 0.00054 -0.18315 0.00640 7 1PY 0.00833 0.05362 -0.00616 -0.02951 -0.20511 8 1PZ 0.00362 0.03429 0.00516 0.06924 0.00572 9 3 C 1S 0.01769 0.32802 -0.04461 0.17391 0.37800 10 1PX 0.00932 0.01374 -0.00045 -0.15349 0.03662 11 1PY 0.00693 0.11581 -0.01524 0.05757 0.00522 12 1PZ -0.00249 -0.00209 0.00143 0.07625 -0.01788 13 4 C 1S 0.00814 0.29798 -0.04233 0.38785 0.17270 14 1PX 0.00541 0.09709 -0.01267 0.03617 0.07736 15 1PY 0.00164 0.04812 -0.00701 0.06528 -0.11385 16 1PZ -0.00220 -0.04756 0.00673 -0.01753 -0.04358 17 5 C 1S 0.00799 0.29785 -0.04282 0.38887 -0.16847 18 1PX 0.00530 0.09900 -0.01328 0.03954 -0.07244 19 1PY -0.00132 -0.03909 0.00541 -0.06088 -0.12169 20 1PZ -0.00228 -0.05163 0.00744 -0.02385 0.03183 21 6 C 1S 0.01651 0.32750 -0.04628 0.17677 -0.37726 22 1PX 0.00875 0.01845 -0.00176 -0.15021 -0.03903 23 1PY -0.00631 -0.11421 0.01501 -0.07128 0.00111 24 1PZ -0.00291 -0.01313 0.00301 0.06946 0.01885 25 7 C 1S 0.05830 0.20284 -0.05427 -0.31455 -0.30971 26 1PX 0.00629 -0.08663 0.00098 0.05229 0.10223 27 1PY -0.02487 -0.06973 0.01448 0.08215 0.00572 28 1PZ 0.01384 0.02893 0.00455 -0.00794 -0.03835 29 8 C 1S 0.06540 0.20339 -0.05324 -0.31899 0.30553 30 1PX 0.00754 -0.08968 -0.00016 0.05665 -0.10053 31 1PY 0.02431 0.06264 -0.01488 -0.07861 -0.00359 32 1PZ 0.01953 0.03609 0.00452 -0.01674 0.03818 33 9 H 1S 0.00613 0.10075 -0.01409 0.04496 0.17266 34 10 H 1S 0.00146 0.08478 -0.01239 0.14436 0.06921 35 11 H 1S 0.00142 0.08474 -0.01255 0.14473 -0.06747 36 12 H 1S 0.00550 0.10060 -0.01487 0.04628 -0.17276 37 13 H 1S 0.03606 0.07076 -0.03770 -0.14220 -0.09368 38 14 H 1S 0.03855 0.07082 -0.03815 -0.14339 0.09260 39 15 S 1S 0.63511 -0.02718 -0.00723 -0.01766 0.00022 40 1PX 0.15162 -0.11528 -0.30398 0.09197 -0.00241 41 1PY -0.01606 -0.00212 -0.03094 -0.00182 -0.04366 42 1PZ 0.14125 0.00346 0.36928 0.06479 -0.00696 43 1D 0 0.04251 0.00537 0.07341 0.00248 -0.00020 44 1D+1 -0.07763 0.01470 0.00947 -0.01508 0.00092 45 1D-1 -0.01082 0.00035 -0.00787 -0.00137 0.00334 46 1D+2 0.05219 -0.01185 -0.04245 0.00702 0.00001 47 1D-2 0.00658 -0.00086 -0.00040 0.00079 0.00373 48 16 O 1S 0.43012 -0.15192 -0.57027 0.08807 -0.00167 49 1PX -0.22359 0.04500 0.17610 -0.00886 -0.00004 50 1PY -0.01077 0.00212 0.00350 -0.00151 -0.01065 51 1PZ 0.12786 -0.03168 -0.04785 0.02985 -0.00171 52 17 O 1S 0.44714 0.02418 0.58693 0.05240 -0.00531 53 1PX 0.10067 -0.01766 0.03233 0.02407 -0.00122 54 1PY 0.02078 0.00040 0.01603 0.00122 -0.01054 55 1PZ -0.24198 -0.00939 -0.17850 -0.00320 -0.00016 56 18 H 1S 0.01902 0.06605 -0.01830 -0.10507 -0.14223 57 19 H 1S 0.02239 0.06627 -0.01776 -0.10701 0.14082 6 7 8 9 10 O O O O O Eigenvalues -- -0.91259 -0.85648 -0.78141 -0.73601 -0.73025 1 1 C 1S -0.13535 -0.19172 0.20964 -0.20287 -0.05660 2 1PX -0.15524 0.21422 0.04361 0.14272 -0.00515 3 1PY -0.09323 0.07941 -0.30831 -0.10772 -0.05890 4 1PZ 0.05794 -0.08483 -0.04633 -0.07858 0.04233 5 2 C 1S 0.13025 -0.19633 0.21028 0.21043 -0.00274 6 1PX 0.15960 0.21521 0.03112 -0.12758 -0.04613 7 1PY -0.08042 -0.05868 0.31245 -0.13306 0.02119 8 1PZ -0.06791 -0.09200 -0.01447 0.05109 0.06865 9 3 C 1S -0.28774 -0.19187 -0.28598 0.12242 0.05798 10 1PX 0.16566 -0.14959 0.01692 0.25637 0.02401 11 1PY -0.00635 -0.02272 0.20066 -0.00238 0.00646 12 1PZ -0.08091 0.08185 -0.00466 -0.13590 -0.00172 13 4 C 1S -0.28240 0.29562 0.09891 -0.23497 -0.06412 14 1PX -0.06939 -0.15768 -0.10876 0.05679 0.06270 15 1PY 0.18479 0.10888 0.19763 0.15373 -0.00895 16 1PZ 0.04326 0.08620 0.06102 -0.02474 -0.02748 17 5 C 1S 0.28663 0.29128 0.09993 0.24465 0.00191 18 1PX 0.06016 -0.15299 -0.10014 -0.07862 0.04108 19 1PY 0.18986 -0.12630 -0.20655 0.13877 0.05360 20 1PZ -0.02422 0.07478 0.04112 0.04524 -0.01404 21 6 C 1S 0.28632 -0.19358 -0.28582 -0.13358 0.02029 22 1PX -0.16796 -0.14661 0.02455 -0.25379 -0.04581 23 1PY -0.02129 0.00831 -0.19852 -0.02339 -0.01206 24 1PZ 0.08058 0.08117 -0.02400 0.13004 0.03321 25 7 C 1S -0.35323 0.28206 -0.17092 0.25689 -0.03967 26 1PX 0.03288 0.10586 -0.05645 0.19008 0.09043 27 1PY 0.00208 0.01446 -0.17886 0.08232 -0.03425 28 1PZ -0.00560 -0.04996 0.00532 -0.09033 0.02116 29 8 C 1S 0.35370 0.27785 -0.17141 -0.23158 -0.11493 30 1PX -0.03090 0.10774 -0.06444 -0.20838 0.03885 31 1PY -0.00046 -0.00470 0.17505 0.05226 0.05507 32 1PZ 0.00478 -0.05171 0.02463 0.08773 0.05819 33 9 H 1S -0.11878 -0.07648 -0.24875 0.06680 0.02188 34 10 H 1S -0.13795 0.19080 0.05067 -0.18547 -0.06312 35 11 H 1S 0.14022 0.18835 0.05135 0.19654 -0.00948 36 12 H 1S 0.11823 -0.07724 -0.24888 -0.06975 0.00200 37 13 H 1S -0.14254 0.19552 -0.08243 0.21027 0.02163 38 14 H 1S 0.14387 0.19344 -0.08318 -0.20401 -0.04161 39 15 S 1S 0.00285 0.08235 0.00035 -0.07134 0.50286 40 1PX -0.00417 -0.07198 -0.00677 0.01113 -0.06391 41 1PY -0.06015 0.00114 0.00390 0.07932 0.01602 42 1PZ -0.00874 -0.06446 0.00164 0.01699 -0.05324 43 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1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.62178 52 17 O 1S 0.00000 1.87418 53 1PX 0.00000 0.00000 1.64993 54 1PY 0.00000 0.00000 0.00000 1.61267 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.48534 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83501 57 19 H 1S 0.00000 0.83389 Gross orbital populations: 1 1 1 C 1S 1.09085 2 1PX 0.94372 3 1PY 0.95202 4 1PZ 0.95663 5 2 C 1S 1.09128 6 1PX 0.94079 7 1PY 0.95166 8 1PZ 0.95343 9 3 C 1S 1.11134 10 1PX 0.98565 11 1PY 1.07183 12 1PZ 1.00682 13 4 C 1S 1.10853 14 1PX 1.03184 15 1PY 0.99332 16 1PZ 0.98842 17 5 C 1S 1.10844 18 1PX 1.03540 19 1PY 0.98753 20 1PZ 0.99389 21 6 C 1S 1.11145 22 1PX 0.98449 23 1PY 1.07267 24 1PZ 1.00456 25 7 C 1S 1.13151 26 1PX 1.06082 27 1PY 1.12582 28 1PZ 1.07849 29 8 C 1S 1.13192 30 1PX 1.05931 31 1PY 1.13889 32 1PZ 1.07638 33 9 H 1S 0.84375 34 10 H 1S 0.84963 35 11 H 1S 0.84946 36 12 H 1S 0.84425 37 13 H 1S 0.82439 38 14 H 1S 0.82239 39 15 S 1S 1.85026 40 1PX 0.82622 41 1PY 0.75875 42 1PZ 0.81513 43 1D 0 0.10907 44 1D+1 0.21460 45 1D-1 0.05457 46 1D+2 0.07081 47 1D-2 0.04504 48 16 O 1S 1.87385 49 1PX 1.53259 50 1PY 1.62274 51 1PZ 1.62178 52 17 O 1S 1.87418 53 1PX 1.64993 54 1PY 1.61267 55 1PZ 1.48534 56 18 H 1S 0.83501 57 19 H 1S 0.83389 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.943221 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937161 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.175641 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.122096 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125252 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173171 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 4.396649 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.406497 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843752 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849632 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849464 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844246 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 0.824393 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.822390 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.744456 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.650964 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.622119 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835008 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 0.833888 Mulliken charges: 1 1 C 0.056779 2 C 0.062839 3 C -0.175641 4 C -0.122096 5 C -0.125252 6 C -0.173171 7 C -0.396649 8 C -0.406497 9 H 0.156248 10 H 0.150368 11 H 0.150536 12 H 0.155754 13 H 0.175607 14 H 0.177610 15 S 1.255544 16 O -0.650964 17 O -0.622119 18 H 0.164992 19 H 0.166112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056779 2 C 0.062839 3 C -0.019393 4 C 0.028272 5 C 0.025283 6 C -0.017417 7 C -0.056049 8 C -0.062775 15 S 1.255544 16 O -0.650964 17 O -0.622119 APT charges: 1 1 C 0.056779 2 C 0.062839 3 C -0.175641 4 C -0.122096 5 C -0.125252 6 C -0.173171 7 C -0.396649 8 C -0.406497 9 H 0.156248 10 H 0.150368 11 H 0.150536 12 H 0.155754 13 H 0.175607 14 H 0.177610 15 S 1.255544 16 O -0.650964 17 O -0.622119 18 H 0.164992 19 H 0.166112 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056779 2 C 0.062839 3 C -0.019393 4 C 0.028272 5 C 0.025283 6 C -0.017417 7 C -0.056049 8 C -0.062775 15 S 1.255544 16 O -0.650964 17 O -0.622119 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2833 Y= 0.1918 Z= -1.8594 Tot= 3.7781 N-N= 3.372771647981D+02 E-N=-6.026744111386D+02 KE=-3.433198900377D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177380 -0.909684 2 O -1.108212 -1.100182 3 O -1.094313 -0.874311 4 O -1.031976 -1.025025 5 O -0.999676 -1.004070 6 O -0.912594 -0.911018 7 O -0.856477 -0.858129 8 O -0.781406 -0.776522 9 O -0.736011 -0.733342 10 O -0.730252 -0.607592 11 O -0.641398 -0.624001 12 O -0.620892 -0.577510 13 O -0.603242 -0.608818 14 O -0.552900 -0.412538 15 O -0.550613 -0.457122 16 O -0.542018 -0.440761 17 O -0.537969 -0.519474 18 O -0.532076 -0.415710 19 O -0.519746 -0.528981 20 O -0.509372 -0.481541 21 O -0.483093 -0.441705 22 O -0.465892 -0.448576 23 O -0.441968 -0.437255 24 O -0.432789 -0.269666 25 O -0.429894 -0.270695 26 O -0.414492 -0.389897 27 O -0.403254 -0.408539 28 O -0.332881 -0.317853 29 O -0.328271 -0.315478 30 V -0.051095 -0.301395 31 V -0.014330 -0.160413 32 V 0.018730 -0.257553 33 V 0.027262 -0.242368 34 V 0.040608 -0.103127 35 V 0.081559 -0.238739 36 V 0.105029 -0.031231 37 V 0.128305 -0.217318 38 V 0.132643 -0.209921 39 V 0.144941 -0.230437 40 V 0.157856 -0.196837 41 V 0.171851 -0.213903 42 V 0.178389 -0.197697 43 V 0.184362 -0.209434 44 V 0.197613 -0.235000 45 V 0.197930 -0.220575 46 V 0.203298 -0.239338 47 V 0.204286 -0.240983 48 V 0.208747 -0.268065 49 V 0.213719 -0.222391 50 V 0.214793 -0.229860 51 V 0.214921 -0.230123 52 V 0.221442 -0.235328 53 V 0.295570 -0.065866 54 V 0.300993 -0.124066 55 V 0.306670 -0.093831 56 V 0.311642 -0.105806 57 V 0.344353 -0.039600 Total kinetic energy from orbitals=-3.433198900377D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 121.052 2.597 78.280 -34.037 -0.569 56.356 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 0.000010549 -0.000000759 0.000006449 2 6 0.000022615 -0.000019031 -0.000002865 3 6 -0.000024250 0.000016466 0.000015140 4 6 0.000008981 -0.000001127 0.000000608 5 6 0.000016141 -0.000006964 -0.000011638 6 6 -0.000017354 0.000005207 0.000011481 7 6 0.003819346 0.004210706 0.003732667 8 6 0.004723563 -0.004669019 0.005357443 9 1 0.000002972 -0.000007241 -0.000004557 10 1 -0.000005216 -0.000000991 0.000001345 11 1 -0.000004579 -0.000000264 0.000002027 12 1 0.000004510 0.000005112 -0.000003037 13 1 -0.000013499 0.000005431 0.000002085 14 1 -0.000012081 0.000001717 0.000004724 15 16 -0.008541375 0.000447149 -0.009178868 16 8 0.000011446 0.000000585 0.000018725 17 8 0.000014707 0.000008738 0.000027539 18 1 -0.000009328 0.000002898 0.000010865 19 1 -0.000007151 0.000001384 0.000009867 ------------------------------------------------------------------- Cartesian Forces: Max 0.009178868 RMS 0.002202377 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006247712 RMS 0.000873010 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 --- -0.01273 0.00429 0.00527 0.00660 0.00801 Eigenvalues --- 0.00822 0.01037 0.01201 0.01467 0.01560 Eigenvalues --- 0.01678 0.01937 0.01991 0.02221 0.02290 Eigenvalues --- 0.02542 0.02864 0.03005 0.03131 0.03416 Eigenvalues --- 0.03473 0.04079 0.06428 0.07905 0.09975 Eigenvalues --- 0.10372 0.10909 0.11039 0.11060 0.11339 Eigenvalues --- 0.14722 0.14811 0.16017 0.22911 0.23546 Eigenvalues --- 0.25869 0.26180 0.27031 0.27128 0.27490 Eigenvalues --- 0.27967 0.30079 0.37317 0.38448 0.42045 Eigenvalues --- 0.50086 0.52762 0.58414 0.62813 0.64840 Eigenvalues --- 0.71050 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D9 D22 1 0.50621 0.49123 0.31576 -0.30722 0.24172 D12 R19 R20 A29 D11 1 -0.23770 0.14716 0.13938 -0.10156 -0.09966 RFO step: Lambda0=3.586248725D-03 Lambda=-8.95281257D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.893 Iteration 1 RMS(Cart)= 0.04576121 RMS(Int)= 0.00281096 Iteration 2 RMS(Cart)= 0.00327076 RMS(Int)= 0.00072232 Iteration 3 RMS(Cart)= 0.00001061 RMS(Int)= 0.00072227 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78099 0.00098 0.00000 -0.02134 -0.02207 2.75892 R2 2.76597 -0.00003 0.00000 -0.01073 -0.01081 2.75516 R3 2.57129 0.00057 0.00000 0.02302 0.02320 2.59449 R4 2.76414 -0.00006 0.00000 -0.00993 -0.01007 2.75408 R5 2.57548 0.00049 0.00000 0.02105 0.02037 2.59585 R6 2.55400 0.00004 0.00000 0.00582 0.00591 2.55991 R7 2.05994 0.00001 0.00000 -0.00032 -0.00032 2.05961 R8 2.74554 0.00007 0.00000 -0.00827 -0.00804 2.73750 R9 2.05912 0.00000 0.00000 -0.00019 -0.00019 2.05893 R10 2.55355 0.00005 0.00000 0.00604 0.00619 2.55974 R11 2.05910 0.00000 0.00000 -0.00007 -0.00007 2.05903 R12 2.05987 0.00001 0.00000 -0.00026 -0.00026 2.05961 R13 2.04959 0.00001 0.00000 0.00150 0.00236 2.05195 R14 4.66593 0.00502 0.00000 -0.22039 -0.22125 4.44468 R15 2.04833 0.00000 0.00000 0.00055 0.00055 2.04888 R16 2.05234 -0.00010 0.00000 0.00002 0.00004 2.05238 R17 4.53534 0.00625 0.00000 -0.10550 -0.10569 4.42965 R18 2.04923 0.00000 0.00000 0.00038 0.00038 2.04961 R19 4.70027 0.00125 0.00000 -0.03842 -0.03775 4.66253 R20 4.67089 0.00159 0.00000 -0.01558 -0.01507 4.65582 R21 2.68988 0.00000 0.00000 0.00616 0.00616 2.69604 R22 2.68585 -0.00002 0.00000 0.00733 0.00733 2.69318 A1 2.05371 -0.00010 0.00000 0.00473 0.00478 2.05848 A2 2.10291 0.00013 0.00000 -0.01258 -0.01411 2.08880 A3 2.11584 0.00001 0.00000 0.00273 0.00363 2.11947 A4 2.05509 -0.00007 0.00000 0.00430 0.00478 2.05987 A5 2.09918 0.00007 0.00000 -0.01095 -0.01332 2.08586 A6 2.11725 0.00004 0.00000 0.00186 0.00332 2.12057 A7 2.12203 -0.00001 0.00000 -0.00296 -0.00335 2.11868 A8 2.03999 0.00001 0.00000 0.00434 0.00453 2.04451 A9 2.12108 0.00000 0.00000 -0.00143 -0.00124 2.11984 A10 2.10644 0.00009 0.00000 -0.00165 -0.00167 2.10477 A11 2.12499 -0.00005 0.00000 -0.00201 -0.00200 2.12298 A12 2.05175 -0.00004 0.00000 0.00366 0.00367 2.05542 A13 2.10642 0.00010 0.00000 -0.00140 -0.00135 2.10507 A14 2.05164 -0.00005 0.00000 0.00366 0.00364 2.05528 A15 2.12512 -0.00005 0.00000 -0.00226 -0.00229 2.12283 A16 2.12235 -0.00001 0.00000 -0.00318 -0.00344 2.11891 A17 2.03947 0.00001 0.00000 0.00459 0.00472 2.04419 A18 2.12129 0.00000 0.00000 -0.00148 -0.00135 2.11994 A19 2.18473 0.00004 0.00000 -0.01194 -0.01483 2.16989 A20 1.55061 0.00116 0.00000 0.05193 0.05297 1.60358 A21 2.12471 0.00013 0.00000 -0.00977 -0.00961 2.11510 A22 1.94807 0.00000 0.00000 0.00142 0.00011 1.94818 A23 2.02499 -0.00044 0.00000 -0.05923 -0.05957 1.96542 A24 2.17807 0.00014 0.00000 -0.00932 -0.01111 2.16696 A25 1.57491 0.00100 0.00000 0.03407 0.03451 1.60942 A26 2.12288 0.00014 0.00000 -0.00980 -0.00949 2.11339 A27 1.94775 0.00002 0.00000 0.00111 0.00017 1.94792 A28 1.98496 -0.00019 0.00000 -0.01497 -0.01543 1.96954 A29 1.24980 -0.00123 0.00000 0.03785 0.03655 1.28635 A30 1.15724 -0.00067 0.00000 0.03916 0.03884 1.19608 A31 1.84182 0.00027 0.00000 0.04282 0.04182 1.88364 A32 2.00248 0.00006 0.00000 -0.03630 -0.03640 1.96608 A33 1.16635 -0.00072 0.00000 0.02946 0.03093 1.19728 A34 1.83822 0.00029 0.00000 0.04862 0.04776 1.88598 A35 1.97913 0.00008 0.00000 0.00115 0.00185 1.98098 A36 0.89247 -0.00013 0.00000 0.02766 0.03011 0.92257 A37 1.44543 0.00036 0.00000 0.04159 0.04123 1.48666 A38 2.44310 -0.00024 0.00000 -0.02462 -0.02618 2.41692 A39 1.43988 0.00040 0.00000 0.04861 0.04808 1.48795 A40 2.42695 -0.00028 0.00000 0.00632 0.00654 2.43349 A41 2.28036 -0.00003 0.00000 -0.04640 -0.04702 2.23334 D1 -0.00753 -0.00002 0.00000 0.01194 0.01197 0.00444 D2 -2.98779 -0.00029 0.00000 0.04455 0.04399 -2.94380 D3 2.97905 0.00029 0.00000 -0.02444 -0.02398 2.95506 D4 -0.00121 0.00002 0.00000 0.00818 0.00804 0.00683 D5 -0.01324 0.00010 0.00000 -0.01550 -0.01554 -0.02879 D6 3.14152 0.00010 0.00000 -0.01003 -0.01009 3.13143 D7 -2.99861 -0.00022 0.00000 0.02259 0.02273 -2.97588 D8 0.15616 -0.00023 0.00000 0.02806 0.02818 0.18434 D9 0.48956 -0.00126 0.00000 0.17344 0.17226 0.66181 D10 -0.81573 -0.00005 0.00000 0.03264 0.03257 -0.78316 D11 -2.91416 -0.00037 0.00000 0.07182 0.07148 -2.84268 D12 -2.81263 -0.00094 0.00000 0.13587 0.13504 -2.67759 D13 2.16527 0.00026 0.00000 -0.00493 -0.00465 2.16062 D14 0.06684 -0.00006 0.00000 0.03425 0.03427 0.10110 D15 0.02389 -0.00008 0.00000 -0.00128 -0.00123 0.02266 D16 -3.13129 -0.00008 0.00000 -0.00588 -0.00585 -3.13714 D17 3.00239 0.00020 0.00000 -0.03550 -0.03554 2.96685 D18 -0.15279 0.00020 0.00000 -0.04010 -0.04016 -0.19295 D19 -0.53044 0.00152 0.00000 -0.14550 -0.14465 -0.67509 D20 0.84813 -0.00028 0.00000 -0.07072 -0.06997 0.77816 D21 2.91410 0.00024 0.00000 -0.06839 -0.06789 2.84621 D22 2.77832 0.00125 0.00000 -0.11187 -0.11154 2.66678 D23 -2.12629 -0.00055 0.00000 -0.03709 -0.03687 -2.16315 D24 -0.06032 -0.00003 0.00000 -0.03476 -0.03479 -0.09510 D25 -0.01959 0.00009 0.00000 -0.00667 -0.00670 -0.02629 D26 3.12576 0.00003 0.00000 -0.00585 -0.00588 3.11988 D27 3.13622 0.00009 0.00000 -0.00191 -0.00193 3.13429 D28 -0.00161 0.00003 0.00000 -0.00109 -0.00110 -0.00271 D29 -0.00209 0.00000 0.00000 0.00358 0.00355 0.00146 D30 -3.13977 -0.00006 0.00000 0.00396 0.00397 -3.13580 D31 3.13590 0.00006 0.00000 0.00278 0.00275 3.13864 D32 -0.00178 0.00000 0.00000 0.00317 0.00316 0.00138 D33 0.01863 -0.00009 0.00000 0.00784 0.00786 0.02649 D34 -3.13675 -0.00009 0.00000 0.00217 0.00221 -3.13454 D35 -3.12704 -0.00003 0.00000 0.00745 0.00744 -3.11960 D36 0.00076 -0.00003 0.00000 0.00178 0.00179 0.00256 D37 0.90465 -0.00081 0.00000 -0.03338 -0.03338 0.87127 D38 1.37587 -0.00089 0.00000 -0.03500 -0.03471 1.34116 D39 2.67337 -0.00084 0.00000 0.01499 0.01608 2.68946 D40 -0.97877 -0.00042 0.00000 -0.05620 -0.05515 -1.03392 D41 3.08882 -0.00012 0.00000 -0.03332 -0.03428 3.05454 D42 -2.72314 -0.00020 0.00000 -0.03494 -0.03561 -2.75875 D43 -1.42564 -0.00015 0.00000 0.01506 0.01518 -1.41046 D44 1.20540 0.00027 0.00000 -0.05614 -0.05605 1.14935 D45 -0.90519 0.00074 0.00000 0.03445 0.03523 -0.86996 D46 -1.36927 0.00077 0.00000 0.02897 0.03035 -1.33893 D47 -2.67880 0.00080 0.00000 -0.00582 -0.00631 -2.68511 D48 1.00887 0.00037 0.00000 0.00691 0.00752 1.01639 D49 -3.08824 0.00010 0.00000 0.03188 0.03242 -3.05583 D50 2.73087 0.00014 0.00000 0.02641 0.02753 2.75840 D51 1.42134 0.00016 0.00000 -0.00839 -0.00913 1.41221 D52 -1.17418 -0.00026 0.00000 0.00434 0.00470 -1.16948 Item Value Threshold Converged? Maximum Force 0.006248 0.000450 NO RMS Force 0.000873 0.000300 NO Maximum Displacement 0.209964 0.001800 NO RMS Displacement 0.046354 0.001200 NO Predicted change in Energy= 1.627321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669513 0.765685 0.613657 2 6 0 0.650184 -0.691736 0.697449 3 6 0 1.782312 -1.424414 0.144758 4 6 0 2.837816 -0.779966 -0.408108 5 6 0 2.855785 0.665941 -0.494904 6 6 0 1.818394 1.398198 -0.023267 7 6 0 -0.463298 1.479197 0.917998 8 6 0 -0.505422 -1.332676 1.072588 9 1 0 1.751047 -2.511840 0.211179 10 1 0 3.695238 -1.322957 -0.804450 11 1 0 3.725310 1.136046 -0.953305 12 1 0 1.814468 2.486208 -0.087302 13 1 0 -1.152654 1.222282 1.716647 14 1 0 -1.183159 -0.968892 1.839323 15 16 0 -1.815036 0.013701 -0.329852 16 8 0 -3.134028 0.064637 0.211527 17 8 0 -1.432166 -0.052687 -1.701025 18 1 0 -0.575155 2.512953 0.610800 19 1 0 -0.643331 -2.392487 0.887774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459956 0.000000 3 C 2.500944 1.457394 0.000000 4 C 2.852118 2.452708 1.354645 0.000000 5 C 2.453291 2.851257 2.435384 1.448622 0.000000 6 C 1.457968 2.500395 2.827839 2.435513 1.354555 7 C 1.372947 2.449782 3.751215 4.214229 3.697835 8 C 2.448308 1.373666 2.470427 3.697998 4.212981 9 H 3.474748 2.182003 1.089901 2.136344 3.437628 10 H 3.940617 3.453476 2.137891 1.089541 2.180876 11 H 3.454045 3.939820 3.396607 2.180823 1.089589 12 H 2.182307 3.474295 3.917633 3.437740 2.136317 13 H 2.178385 2.820009 4.253217 4.944434 4.611730 14 H 2.818406 2.177576 3.445732 4.610302 4.943113 15 S 2.762005 2.762299 3.903119 4.720705 4.719028 16 O 3.888458 3.889535 5.137327 6.063021 6.061227 17 O 3.231801 3.239945 3.952394 4.520322 4.511948 18 H 2.145263 3.432054 4.612776 4.850759 4.050356 19 H 3.431144 2.145217 2.715323 4.049434 4.848669 6 7 8 9 10 6 C 0.000000 7 C 2.469546 0.000000 8 C 3.749493 2.816435 0.000000 9 H 3.917639 4.618581 2.687770 0.000000 10 H 3.396686 5.302105 4.600968 2.494959 0.000000 11 H 2.137761 4.600431 5.300748 4.308225 2.463688 12 H 1.089900 2.685687 4.616396 5.007354 4.308288 13 H 3.447517 1.085844 2.713215 4.964029 6.027954 14 H 4.252256 2.712966 1.086071 3.693387 5.560005 15 S 3.900339 2.352022 2.344068 4.403183 5.689905 16 O 5.134199 3.103689 3.098949 5.522880 7.042479 17 O 3.935235 3.185068 3.192202 4.453853 5.357957 18 H 2.715474 1.084220 3.873884 5.551527 5.912140 19 H 4.610789 3.875985 1.084607 2.490999 4.778148 11 12 13 14 15 11 H 0.000000 12 H 2.494838 0.000000 13 H 5.561530 3.695342 0.000000 14 H 6.026824 4.963404 2.194818 0.000000 15 S 5.687160 4.398343 2.467302 2.463753 0.000000 16 O 7.039551 5.517329 2.744335 2.742954 1.426684 17 O 5.345253 4.426140 3.658436 3.665447 1.425170 18 H 4.778734 2.489651 1.795058 3.741949 2.944213 19 H 5.909749 5.549163 3.743393 1.795406 2.940280 16 17 18 19 16 O 0.000000 17 O 2.562802 0.000000 18 H 3.563916 3.558301 0.000000 19 H 3.563474 3.577542 4.913725 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 -0.655842 0.724756 -0.651654 2 6 0 -0.658038 -0.735166 -0.642009 3 6 0 -1.805868 -1.414268 -0.054382 4 6 0 -2.856076 -0.720331 0.446194 5 6 0 -2.852720 0.728275 0.440294 6 6 0 -1.800309 1.413535 -0.067317 7 6 0 0.490268 1.400618 -0.990220 8 6 0 0.490800 -1.415699 -0.964505 9 1 0 -1.790634 -2.504058 -0.050918 10 1 0 -3.725019 -1.224195 0.868282 11 1 0 -3.718835 1.239470 0.859495 12 1 0 -1.780328 2.503238 -0.072865 13 1 0 1.182385 1.083022 -1.764278 14 1 0 1.180498 -1.111722 -1.746468 15 16 0 1.808840 -0.001699 0.361402 16 8 0 3.133008 -0.004887 -0.169631 17 8 0 1.413366 0.025434 1.730334 18 1 0 0.615270 2.450161 -0.748627 19 1 0 0.610948 -2.463419 -0.711088 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0211001 0.7020107 0.6543416 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 337.9357883901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_3\Ex_3_cheletropic_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999364 0.035309 0.000859 0.004836 Ang= 4.09 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) = 0.398300285241E-02 A.U. after 17 cycles NFock= 16 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 0.004358128 -0.003481591 -0.001673256 2 6 0.003770025 0.003311014 -0.002102641 3 6 -0.001310671 0.000157618 0.001024945 4 6 0.000736451 0.001525106 -0.000360721 5 6 0.000718927 -0.001590584 -0.000209926 6 6 -0.001397576 -0.000024826 0.001247501 7 6 -0.005615864 0.001042550 -0.000851135 8 6 -0.004826742 -0.001428728 -0.000097375 9 1 -0.000032145 0.000030929 -0.000032538 10 1 -0.000038088 0.000026270 -0.000026505 11 1 -0.000045394 -0.000028325 -0.000030320 12 1 -0.000024542 -0.000028031 -0.000029205 13 1 0.000569592 0.000220678 0.000907836 14 1 0.000343802 -0.000119815 0.000795058 15 16 0.002165617 0.000549574 0.000582200 16 8 0.000450986 -0.000145955 0.000122080 17 8 -0.000259014 -0.000239892 0.000342238 18 1 0.000318356 0.000283738 0.000284490 19 1 0.000118151 -0.000059730 0.000107274 ------------------------------------------------------------------- Cartesian Forces: Max 0.005615864 RMS 0.001582135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004079336 RMS 0.000664274 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 --- -0.02634 0.00449 0.00534 0.00661 0.00803 Eigenvalues --- 0.00838 0.01037 0.01196 0.01498 0.01602 Eigenvalues --- 0.01710 0.01936 0.02045 0.02221 0.02290 Eigenvalues --- 0.02540 0.02864 0.03008 0.03122 0.03427 Eigenvalues --- 0.03476 0.04159 0.06402 0.07860 0.09945 Eigenvalues --- 0.10371 0.10907 0.11038 0.11059 0.11321 Eigenvalues --- 0.14721 0.14807 0.15994 0.22889 0.23524 Eigenvalues --- 0.25865 0.26178 0.27021 0.27121 0.27488 Eigenvalues --- 0.27967 0.30054 0.37176 0.38443 0.42039 Eigenvalues --- 0.50086 0.52759 0.58397 0.62616 0.64837 Eigenvalues --- 0.71043 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 0.52899 0.50018 -0.30770 0.30438 -0.24988 D22 R19 R20 A29 A41 1 0.24602 0.12110 0.11354 -0.10625 0.08166 RFO step: Lambda0=3.190413195D-04 Lambda=-2.45556753D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01242259 RMS(Int)= 0.00013621 Iteration 2 RMS(Cart)= 0.00015052 RMS(Int)= 0.00005634 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75892 -0.00193 0.00000 0.00085 0.00081 2.75973 R2 2.75516 -0.00111 0.00000 -0.00058 -0.00058 2.75458 R3 2.59449 0.00408 0.00000 0.00108 0.00107 2.59557 R4 2.75408 -0.00096 0.00000 0.00030 0.00030 2.75437 R5 2.59585 0.00387 0.00000 0.00050 0.00046 2.59631 R6 2.55991 0.00075 0.00000 0.00021 0.00021 2.56012 R7 2.05961 -0.00003 0.00000 0.00003 0.00003 2.05965 R8 2.73750 -0.00136 0.00000 -0.00093 -0.00092 2.73657 R9 2.05893 -0.00003 0.00000 -0.00001 -0.00001 2.05892 R10 2.55974 0.00077 0.00000 0.00032 0.00032 2.56006 R11 2.05903 -0.00004 0.00000 -0.00010 -0.00010 2.05892 R12 2.05961 -0.00003 0.00000 0.00002 0.00002 2.05963 R13 2.05195 0.00002 0.00000 -0.00029 -0.00026 2.05169 R14 4.44468 -0.00135 0.00000 0.04732 0.04733 4.49201 R15 2.04888 0.00016 0.00000 -0.00047 -0.00047 2.04841 R16 2.05238 0.00009 0.00000 -0.00030 -0.00029 2.05208 R17 4.42965 -0.00122 0.00000 0.05162 0.05163 4.48128 R18 2.04961 0.00003 0.00000 -0.00112 -0.00112 2.04849 R19 4.66253 0.00027 0.00000 0.03084 0.03084 4.69337 R20 4.65582 0.00026 0.00000 0.03558 0.03559 4.69141 R21 2.69604 -0.00038 0.00000 -0.00220 -0.00220 2.69384 R22 2.69318 -0.00039 0.00000 -0.00294 -0.00294 2.69024 A1 2.05848 0.00029 0.00000 0.00018 0.00019 2.05867 A2 2.08880 -0.00022 0.00000 0.00421 0.00410 2.09289 A3 2.11947 -0.00006 0.00000 -0.00188 -0.00187 2.11760 A4 2.05987 0.00016 0.00000 -0.00105 -0.00105 2.05882 A5 2.08586 -0.00003 0.00000 0.00689 0.00674 2.09260 A6 2.12057 -0.00012 0.00000 -0.00286 -0.00284 2.11774 A7 2.11868 0.00006 0.00000 0.00073 0.00072 2.11940 A8 2.04451 -0.00004 0.00000 -0.00028 -0.00028 2.04424 A9 2.11984 -0.00001 0.00000 -0.00043 -0.00043 2.11941 A10 2.10477 -0.00027 0.00000 -0.00003 -0.00003 2.10474 A11 2.12298 0.00015 0.00000 -0.00014 -0.00014 2.12284 A12 2.05542 0.00012 0.00000 0.00017 0.00017 2.05559 A13 2.10507 -0.00028 0.00000 -0.00032 -0.00032 2.10475 A14 2.05528 0.00013 0.00000 0.00029 0.00029 2.05557 A15 2.12283 0.00015 0.00000 0.00003 0.00003 2.12286 A16 2.11891 0.00004 0.00000 0.00054 0.00053 2.11943 A17 2.04419 -0.00003 0.00000 0.00000 0.00001 2.04419 A18 2.11994 -0.00001 0.00000 -0.00051 -0.00051 2.11942 A19 2.16989 -0.00058 0.00000 -0.00221 -0.00228 2.16761 A20 1.60358 -0.00047 0.00000 -0.01316 -0.01314 1.59043 A21 2.11510 -0.00010 0.00000 0.00026 0.00032 2.11542 A22 1.94818 0.00039 0.00000 0.00337 0.00337 1.95155 A23 1.96542 0.00054 0.00000 0.01605 0.01602 1.98144 A24 2.16696 -0.00047 0.00000 -0.00007 -0.00019 2.16677 A25 1.60942 -0.00054 0.00000 -0.01714 -0.01710 1.59232 A26 2.11339 0.00001 0.00000 0.00210 0.00213 2.11552 A27 1.94792 0.00028 0.00000 0.00342 0.00337 1.95129 A28 1.96954 0.00036 0.00000 0.00878 0.00875 1.97829 A29 1.28635 0.00083 0.00000 -0.00921 -0.00928 1.27707 A30 1.19608 0.00037 0.00000 -0.01168 -0.01164 1.18444 A31 1.88364 -0.00036 0.00000 -0.01979 -0.01996 1.86368 A32 1.96608 0.00020 0.00000 0.02531 0.02524 1.99132 A33 1.19728 0.00032 0.00000 -0.01219 -0.01216 1.18512 A34 1.88598 -0.00048 0.00000 -0.02393 -0.02405 1.86193 A35 1.98098 0.00000 0.00000 0.00142 0.00144 1.98242 A36 0.92257 0.00002 0.00000 -0.01142 -0.01135 0.91123 A37 1.48666 -0.00021 0.00000 -0.01892 -0.01907 1.46759 A38 2.41692 0.00025 0.00000 0.02228 0.02215 2.43908 A39 1.48795 -0.00033 0.00000 -0.02166 -0.02179 1.46616 A40 2.43349 0.00004 0.00000 -0.00308 -0.00310 2.43040 A41 2.23334 0.00011 0.00000 0.01424 0.01407 2.24741 D1 0.00444 -0.00004 0.00000 -0.00477 -0.00478 -0.00034 D2 -2.94380 -0.00010 0.00000 -0.02131 -0.02138 -2.96518 D3 2.95506 0.00000 0.00000 0.00943 0.00947 2.96453 D4 0.00683 -0.00006 0.00000 -0.00711 -0.00714 -0.00031 D5 -0.02879 0.00003 0.00000 0.00391 0.00390 -0.02488 D6 3.13143 -0.00001 0.00000 0.00244 0.00244 3.13387 D7 -2.97588 0.00002 0.00000 -0.01126 -0.01124 -2.98713 D8 0.18434 -0.00003 0.00000 -0.01273 -0.01271 0.17163 D9 0.66181 0.00069 0.00000 -0.02753 -0.02755 0.63426 D10 -0.78316 0.00006 0.00000 -0.01139 -0.01143 -0.79459 D11 -2.84268 -0.00023 0.00000 -0.02186 -0.02190 -2.86457 D12 -2.67759 0.00077 0.00000 -0.01256 -0.01256 -2.69015 D13 2.16062 0.00013 0.00000 0.00359 0.00356 2.16419 D14 0.10110 -0.00016 0.00000 -0.00689 -0.00690 0.09421 D15 0.02266 0.00002 0.00000 0.00272 0.00274 0.02540 D16 -3.13714 0.00002 0.00000 0.00371 0.00373 -3.13341 D17 2.96685 0.00009 0.00000 0.02074 0.02071 2.98756 D18 -0.19295 0.00009 0.00000 0.02173 0.02170 -0.17125 D19 -0.67509 -0.00049 0.00000 0.03759 0.03763 -0.63746 D20 0.77816 -0.00002 0.00000 0.01927 0.01930 0.79746 D21 2.84621 0.00004 0.00000 0.01870 0.01873 2.86495 D22 2.66678 -0.00059 0.00000 0.02021 0.02020 2.68698 D23 -2.16315 -0.00011 0.00000 0.00188 0.00187 -2.16129 D24 -0.09510 -0.00005 0.00000 0.00131 0.00131 -0.09380 D25 -0.02629 0.00001 0.00000 0.00044 0.00043 -0.02586 D26 3.11988 0.00003 0.00000 0.00081 0.00080 3.12069 D27 3.13429 0.00001 0.00000 -0.00059 -0.00060 3.13369 D28 -0.00271 0.00002 0.00000 -0.00023 -0.00023 -0.00295 D29 0.00146 -0.00001 0.00000 -0.00150 -0.00150 -0.00003 D30 -3.13580 0.00002 0.00000 -0.00100 -0.00100 -3.13680 D31 3.13864 -0.00002 0.00000 -0.00185 -0.00186 3.13679 D32 0.00138 0.00001 0.00000 -0.00135 -0.00136 0.00002 D33 0.02649 -0.00002 0.00000 -0.00077 -0.00076 0.02573 D34 -3.13454 0.00003 0.00000 0.00076 0.00077 -3.13376 D35 -3.11960 -0.00005 0.00000 -0.00128 -0.00128 -3.12088 D36 0.00256 0.00000 0.00000 0.00025 0.00025 0.00281 D37 0.87127 0.00041 0.00000 0.00984 0.00977 0.88104 D38 1.34116 0.00025 0.00000 0.00659 0.00657 1.34773 D39 2.68946 0.00019 0.00000 -0.01389 -0.01375 2.67570 D40 -1.03392 0.00016 0.00000 0.01558 0.01566 -1.01826 D41 3.05454 0.00023 0.00000 0.00848 0.00836 3.06290 D42 -2.75875 0.00007 0.00000 0.00522 0.00515 -2.75360 D43 -1.41046 0.00002 0.00000 -0.01525 -0.01517 -1.42562 D44 1.14935 -0.00002 0.00000 0.01422 0.01424 1.16359 D45 -0.86996 -0.00041 0.00000 -0.01125 -0.01116 -0.88112 D46 -1.33893 -0.00023 0.00000 -0.00845 -0.00840 -1.34733 D47 -2.68511 -0.00035 0.00000 0.00717 0.00703 -2.67809 D48 1.01639 0.00011 0.00000 0.01310 0.01312 1.02951 D49 -3.05583 -0.00025 0.00000 -0.00737 -0.00726 -3.06308 D50 2.75840 -0.00007 0.00000 -0.00456 -0.00450 2.75390 D51 1.41221 -0.00019 0.00000 0.01105 0.01093 1.42314 D52 -1.16948 0.00027 0.00000 0.01699 0.01702 -1.15245 Item Value Threshold Converged? Maximum Force 0.004079 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.052371 0.001800 NO RMS Displacement 0.012405 0.001200 NO Predicted change in Energy= 3.768727D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666235 0.767650 0.609422 2 6 0 0.644785 -0.690258 0.691681 3 6 0 1.776821 -1.422728 0.138111 4 6 0 2.834742 -0.778692 -0.410878 5 6 0 2.856200 0.666992 -0.492267 6 6 0 1.818724 1.399571 -0.020829 7 6 0 -0.460066 1.488102 0.923966 8 6 0 -0.502045 -1.337234 1.083891 9 1 0 1.743066 -2.510378 0.199767 10 1 0 3.691239 -1.322387 -0.808234 11 1 0 3.727746 1.137062 -0.946721 12 1 0 1.817291 2.487784 -0.081606 13 1 0 -1.155462 1.219624 1.713335 14 1 0 -1.185749 -0.961727 1.839375 15 16 0 -1.817204 0.013621 -0.354524 16 8 0 -3.124479 0.062272 0.211845 17 8 0 -1.442275 -0.080400 -1.724659 18 1 0 -0.560255 2.528139 0.635391 19 1 0 -0.633495 -2.399818 0.914421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460384 0.000000 3 C 2.500658 1.457552 0.000000 4 C 2.852124 2.453440 1.354758 0.000000 5 C 2.453528 2.852055 2.435030 1.448133 0.000000 6 C 1.457660 2.500638 2.827082 2.435007 1.354725 7 C 1.373514 2.453549 3.754219 4.216150 3.698318 8 C 2.453678 1.373909 2.468814 3.698710 4.216517 9 H 3.474601 2.181980 1.089919 2.136207 3.437101 10 H 3.940641 3.454014 2.137904 1.089533 2.180540 11 H 3.454113 3.940572 3.396394 2.180527 1.089535 12 H 2.182044 3.474579 3.916890 3.437076 2.136178 13 H 2.177494 2.816436 4.249899 4.942395 4.611238 14 H 2.816624 2.177556 3.447266 4.611018 4.942331 15 S 2.768613 2.766113 3.901641 4.719273 4.720866 16 O 3.876227 3.873486 5.121856 6.050398 6.052271 17 O 3.257750 3.250606 3.954027 4.528411 4.533682 18 H 2.145757 3.437058 4.617203 4.853433 4.050635 19 H 3.437320 2.146208 2.714219 4.051312 4.854077 6 7 8 9 10 6 C 0.000000 7 C 2.468473 0.000000 8 C 3.754528 2.830170 0.000000 9 H 3.916898 4.622348 2.682996 0.000000 10 H 3.396376 5.304026 4.600434 2.494548 0.000000 11 H 2.137885 4.600051 5.304400 4.307808 2.463615 12 H 1.089910 2.682703 4.622605 5.006627 4.307792 13 H 3.447534 1.085707 2.713056 4.960369 6.025831 14 H 4.250052 2.714084 1.085915 3.696565 5.561018 15 S 3.905405 2.377068 2.371390 4.399242 5.686274 16 O 5.126184 3.104707 3.097780 5.505603 7.029356 17 O 3.965787 3.231121 3.217393 4.444615 5.360534 18 H 2.713638 1.083970 3.891741 5.557132 5.914880 19 H 4.617729 3.891797 1.084012 2.484148 4.778255 11 12 13 14 15 11 H 0.000000 12 H 2.494536 0.000000 13 H 5.561334 3.696932 0.000000 14 H 6.025751 4.960599 2.185198 0.000000 15 S 5.688522 4.405170 2.483623 2.482586 0.000000 16 O 7.032100 5.512742 2.733306 2.730586 1.425520 17 O 5.368102 4.463179 3.686749 3.680337 1.423615 18 H 4.777565 2.483634 1.796788 3.744327 2.980378 19 H 5.915555 5.557614 3.743136 1.796839 2.972554 16 17 18 19 16 O 0.000000 17 O 2.569088 0.000000 18 H 3.582616 3.626606 0.000000 19 H 3.572185 3.605352 4.936393 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 -0.657444 0.736055 -0.640642 2 6 0 -0.654363 -0.724294 -0.650295 3 6 0 -1.798461 -1.413998 -0.067365 4 6 0 -2.850703 -0.730169 0.443061 5 6 0 -2.853945 0.717929 0.452452 6 6 0 -1.804803 1.413017 -0.048981 7 6 0 0.479583 1.425711 -0.984279 8 6 0 0.485966 -1.404386 -1.003496 9 1 0 -1.778410 -2.503707 -0.074756 10 1 0 -3.716084 -1.242588 0.862136 11 1 0 -3.721601 1.220969 0.878139 12 1 0 -1.789657 2.502802 -0.042300 13 1 0 1.175359 1.109570 -1.755453 14 1 0 1.178176 -1.075558 -1.772866 15 16 0 1.811282 -0.000389 0.373392 16 8 0 3.121860 0.003548 -0.187393 17 8 0 1.428403 -0.021439 1.744391 18 1 0 0.591728 2.477462 -0.747142 19 1 0 0.602882 -2.458804 -0.780748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9995369 0.7007618 0.6546497 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 337.6299934480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_3\Ex_3_cheletropic_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.008111 -0.000986 -0.000748 Ang= -0.94 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) = 0.399608844322E-02 A.U. after 16 cycles NFock= 15 Conv=0.71D-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 -0.000461905 0.000459877 0.000158893 2 6 -0.000603519 -0.000532952 0.000305124 3 6 0.000210243 -0.000045153 -0.000173488 4 6 -0.000108730 -0.000228464 0.000051957 5 6 -0.000086370 0.000239365 0.000019989 6 6 0.000206629 0.000018727 -0.000188061 7 6 0.001004076 0.000123407 0.000340530 8 6 0.001115933 -0.000005892 0.000400533 9 1 -0.000002210 -0.000004093 -0.000003853 10 1 0.000006953 -0.000003177 -0.000000012 11 1 0.000005855 0.000001120 0.000005080 12 1 0.000002601 0.000003029 0.000001096 13 1 -0.000187600 -0.000106062 -0.000198526 14 1 -0.000147023 0.000066240 -0.000229334 15 16 -0.000862555 -0.000176701 -0.000422760 16 8 -0.000094805 0.000064621 -0.000057501 17 8 0.000106026 0.000110761 -0.000007067 18 1 -0.000069673 -0.000015589 -0.000000031 19 1 -0.000033925 0.000030937 -0.000002568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001115933 RMS 0.000301721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560067 RMS 0.000123581 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 --- -0.03496 0.00478 0.00541 0.00687 0.00802 Eigenvalues --- 0.00841 0.01037 0.01236 0.01503 0.01592 Eigenvalues --- 0.01731 0.01937 0.02193 0.02222 0.02293 Eigenvalues --- 0.02541 0.02864 0.03029 0.03182 0.03444 Eigenvalues --- 0.03484 0.04244 0.06407 0.07876 0.10045 Eigenvalues --- 0.10372 0.10908 0.11038 0.11060 0.11330 Eigenvalues --- 0.14721 0.14810 0.16009 0.22895 0.23532 Eigenvalues --- 0.25867 0.26179 0.27025 0.27122 0.27489 Eigenvalues --- 0.27967 0.30065 0.37226 0.38445 0.42042 Eigenvalues --- 0.50086 0.52760 0.58407 0.62649 0.64838 Eigenvalues --- 0.71044 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D9 D22 1 0.52144 0.51552 0.30581 -0.29778 0.24327 D12 R20 R19 A29 D11 1 -0.23734 0.12283 0.11953 -0.11008 -0.07928 RFO step: Lambda0=2.407844510D-05 Lambda=-1.26541849D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00373776 RMS(Int)= 0.00001413 Iteration 2 RMS(Cart)= 0.00001271 RMS(Int)= 0.00000559 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75973 0.00032 0.00000 -0.00101 -0.00102 2.75871 R2 2.75458 0.00018 0.00000 -0.00059 -0.00059 2.75399 R3 2.59557 -0.00040 0.00000 0.00128 0.00128 2.59685 R4 2.75437 0.00017 0.00000 -0.00048 -0.00048 2.75389 R5 2.59631 -0.00056 0.00000 0.00077 0.00077 2.59708 R6 2.56012 -0.00010 0.00000 0.00027 0.00027 2.56040 R7 2.05965 0.00000 0.00000 -0.00005 -0.00005 2.05960 R8 2.73657 0.00022 0.00000 -0.00027 -0.00027 2.73631 R9 2.05892 0.00001 0.00000 0.00000 0.00000 2.05892 R10 2.56006 -0.00009 0.00000 0.00031 0.00031 2.56037 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05963 0.00000 0.00000 -0.00003 -0.00003 2.05960 R13 2.05169 0.00005 0.00000 0.00030 0.00030 2.05199 R14 4.49201 0.00048 0.00000 -0.01644 -0.01644 4.47557 R15 2.04841 -0.00001 0.00000 0.00005 0.00005 2.04846 R16 2.05208 0.00000 0.00000 0.00001 0.00001 2.05209 R17 4.48128 0.00055 0.00000 -0.00745 -0.00745 4.47383 R18 2.04849 -0.00003 0.00000 0.00002 0.00002 2.04851 R19 4.69337 -0.00005 0.00000 -0.00802 -0.00802 4.68535 R20 4.69141 -0.00004 0.00000 -0.00616 -0.00616 4.68525 R21 2.69384 0.00007 0.00000 0.00034 0.00034 2.69419 R22 2.69024 0.00003 0.00000 0.00057 0.00057 2.69081 A1 2.05867 -0.00003 0.00000 0.00035 0.00035 2.05902 A2 2.09289 -0.00002 0.00000 -0.00152 -0.00152 2.09137 A3 2.11760 0.00005 0.00000 0.00078 0.00078 2.11838 A4 2.05882 -0.00004 0.00000 0.00031 0.00031 2.05913 A5 2.09260 0.00002 0.00000 -0.00144 -0.00145 2.09115 A6 2.11774 0.00002 0.00000 0.00074 0.00074 2.11848 A7 2.11940 -0.00001 0.00000 -0.00034 -0.00034 2.11907 A8 2.04424 0.00001 0.00000 0.00028 0.00028 2.04451 A9 2.11941 0.00001 0.00000 0.00006 0.00006 2.11947 A10 2.10474 0.00005 0.00000 0.00000 0.00000 2.10474 A11 2.12284 -0.00003 0.00000 -0.00010 -0.00010 2.12275 A12 2.05559 -0.00003 0.00000 0.00009 0.00009 2.05568 A13 2.10475 0.00004 0.00000 0.00002 0.00002 2.10477 A14 2.05557 -0.00002 0.00000 0.00010 0.00010 2.05567 A15 2.12286 -0.00002 0.00000 -0.00012 -0.00012 2.12274 A16 2.11943 -0.00002 0.00000 -0.00035 -0.00035 2.11908 A17 2.04419 0.00001 0.00000 0.00029 0.00029 2.04449 A18 2.11942 0.00001 0.00000 0.00006 0.00006 2.11948 A19 2.16761 0.00012 0.00000 -0.00054 -0.00055 2.16707 A20 1.59043 0.00016 0.00000 0.00371 0.00371 1.59415 A21 2.11542 0.00001 0.00000 -0.00025 -0.00025 2.11517 A22 1.95155 -0.00007 0.00000 -0.00061 -0.00062 1.95093 A23 1.98144 -0.00010 0.00000 -0.00340 -0.00341 1.97803 A24 2.16677 0.00015 0.00000 -0.00003 -0.00003 2.16674 A25 1.59232 0.00017 0.00000 0.00225 0.00225 1.59458 A26 2.11552 -0.00003 0.00000 -0.00040 -0.00040 2.11512 A27 1.95129 -0.00005 0.00000 -0.00036 -0.00035 1.95094 A28 1.97829 -0.00008 0.00000 -0.00039 -0.00040 1.97789 A29 1.27707 -0.00021 0.00000 0.00211 0.00210 1.27917 A30 1.18444 -0.00009 0.00000 0.00233 0.00233 1.18676 A31 1.86368 0.00008 0.00000 0.00557 0.00555 1.86923 A32 1.99132 -0.00009 0.00000 -0.00963 -0.00963 1.98169 A33 1.18512 -0.00009 0.00000 0.00182 0.00183 1.18695 A34 1.86193 0.00014 0.00000 0.00730 0.00728 1.86921 A35 1.98242 0.00000 0.00000 0.00078 0.00078 1.98320 A36 0.91123 -0.00001 0.00000 0.00149 0.00149 0.91272 A37 1.46759 0.00005 0.00000 0.00584 0.00583 1.47342 A38 2.43908 -0.00009 0.00000 -0.00862 -0.00863 2.43045 A39 1.46616 0.00010 0.00000 0.00726 0.00725 1.47341 A40 2.43040 -0.00001 0.00000 0.00173 0.00171 2.43211 A41 2.24741 -0.00001 0.00000 -0.00305 -0.00309 2.24432 D1 -0.00034 0.00000 0.00000 0.00044 0.00044 0.00010 D2 -2.96518 -0.00001 0.00000 0.00284 0.00284 -2.96234 D3 2.96453 0.00002 0.00000 -0.00189 -0.00189 2.96264 D4 -0.00031 0.00001 0.00000 0.00051 0.00051 0.00020 D5 -0.02488 0.00001 0.00000 -0.00058 -0.00058 -0.02547 D6 3.13387 0.00001 0.00000 -0.00055 -0.00055 3.13332 D7 -2.98713 -0.00001 0.00000 0.00202 0.00203 -2.98510 D8 0.17163 -0.00001 0.00000 0.00206 0.00206 0.17369 D9 0.63426 -0.00023 0.00000 0.00834 0.00833 0.64259 D10 -0.79459 -0.00001 0.00000 0.00159 0.00159 -0.79300 D11 -2.86457 -0.00001 0.00000 0.00323 0.00323 -2.86134 D12 -2.69015 -0.00021 0.00000 0.00587 0.00587 -2.68428 D13 2.16419 0.00000 0.00000 -0.00087 -0.00087 2.16332 D14 0.09421 0.00001 0.00000 0.00077 0.00077 0.09497 D15 0.02540 0.00000 0.00000 -0.00005 -0.00005 0.02534 D16 -3.13341 0.00000 0.00000 -0.00004 -0.00004 -3.13345 D17 2.98756 0.00000 0.00000 -0.00273 -0.00273 2.98483 D18 -0.17125 0.00001 0.00000 -0.00271 -0.00271 -0.17396 D19 -0.63746 0.00021 0.00000 -0.00618 -0.00618 -0.64364 D20 0.79746 -0.00001 0.00000 -0.00431 -0.00431 0.79315 D21 2.86495 0.00000 0.00000 -0.00335 -0.00335 2.86159 D22 2.68698 0.00021 0.00000 -0.00364 -0.00364 2.68334 D23 -2.16129 -0.00001 0.00000 -0.00177 -0.00177 -2.16305 D24 -0.09380 0.00000 0.00000 -0.00081 -0.00081 -0.09461 D25 -0.02586 0.00000 0.00000 -0.00021 -0.00021 -0.02608 D26 3.12069 0.00000 0.00000 -0.00007 -0.00007 3.12062 D27 3.13369 0.00000 0.00000 -0.00023 -0.00023 3.13346 D28 -0.00295 0.00000 0.00000 -0.00009 -0.00009 -0.00303 D29 -0.00003 0.00000 0.00000 0.00009 0.00009 0.00005 D30 -3.13680 -0.00001 0.00000 0.00017 0.00017 -3.13663 D31 3.13679 0.00000 0.00000 -0.00006 -0.00006 3.13673 D32 0.00002 0.00000 0.00000 0.00003 0.00003 0.00005 D33 0.02573 0.00000 0.00000 0.00032 0.00032 0.02605 D34 -3.13376 0.00000 0.00000 0.00029 0.00029 -3.13347 D35 -3.12088 0.00000 0.00000 0.00024 0.00024 -3.12064 D36 0.00281 0.00000 0.00000 0.00020 0.00020 0.00302 D37 0.88104 -0.00011 0.00000 -0.00147 -0.00147 0.87957 D38 1.34773 -0.00007 0.00000 -0.00109 -0.00108 1.34665 D39 2.67570 -0.00003 0.00000 0.00551 0.00552 2.68123 D40 -1.01826 -0.00005 0.00000 -0.00472 -0.00471 -1.02297 D41 3.06290 -0.00004 0.00000 -0.00085 -0.00085 3.06204 D42 -2.75360 0.00000 0.00000 -0.00047 -0.00047 -2.75407 D43 -1.42562 0.00004 0.00000 0.00613 0.00614 -1.41949 D44 1.16359 0.00002 0.00000 -0.00410 -0.00409 1.15950 D45 -0.88112 0.00009 0.00000 0.00157 0.00158 -0.87954 D46 -1.34733 0.00003 0.00000 0.00076 0.00077 -1.34656 D47 -2.67809 0.00008 0.00000 -0.00314 -0.00314 -2.68123 D48 1.02951 -0.00009 0.00000 -0.00843 -0.00843 1.02107 D49 -3.06308 0.00005 0.00000 0.00094 0.00095 -3.06214 D50 2.75390 0.00000 0.00000 0.00013 0.00014 2.75403 D51 1.42314 0.00005 0.00000 -0.00377 -0.00378 1.41936 D52 -1.15245 -0.00012 0.00000 -0.00906 -0.00907 -1.16152 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.023924 0.001800 NO RMS Displacement 0.003741 0.001200 NO Predicted change in Energy= 5.720308D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666633 0.766263 0.609037 2 6 0 0.646237 -0.691051 0.692507 3 6 0 1.778314 -1.423448 0.139596 4 6 0 2.835760 -0.779022 -0.410207 5 6 0 2.855990 0.666452 -0.493106 6 6 0 1.817860 1.398764 -0.022216 7 6 0 -0.462374 1.484648 0.921569 8 6 0 -0.502183 -1.337089 1.083032 9 1 0 1.745330 -2.511039 0.202228 10 1 0 3.692580 -1.322502 -0.807155 11 1 0 3.726987 1.136874 -0.948249 12 1 0 1.815346 2.486882 -0.084353 13 1 0 -1.154278 1.218516 1.715009 14 1 0 -1.184557 -0.962896 1.840373 15 16 0 -1.816756 0.014531 -0.348695 16 8 0 -3.127739 0.064796 0.209358 17 8 0 -1.437177 -0.067740 -1.718616 18 1 0 -0.565458 2.523506 0.629676 19 1 0 -0.634698 -2.399252 0.911698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459845 0.000000 3 C 2.500208 1.457297 0.000000 4 C 2.851645 2.453107 1.354903 0.000000 5 C 2.453154 2.851579 2.435031 1.447990 0.000000 6 C 1.457347 2.500172 2.827123 2.435038 1.354892 7 C 1.374194 2.452581 3.753556 4.216102 3.698957 8 C 2.452527 1.374315 2.469452 3.699063 4.216125 9 H 3.474161 2.181911 1.089893 2.136352 3.437078 10 H 3.940164 3.453683 2.137976 1.089531 2.180470 11 H 3.453731 3.940103 3.396466 2.180466 1.089535 12 H 2.181939 3.474131 3.916912 3.437085 2.136348 13 H 2.177940 2.816702 4.249940 4.942379 4.611159 14 H 2.816573 2.177913 3.447225 4.611060 4.942259 15 S 2.765786 2.765553 3.902658 4.720107 4.720212 16 O 3.879311 3.879128 5.127289 6.054685 6.054787 17 O 3.246466 3.246944 3.953515 4.525024 4.524621 18 H 2.146247 3.435918 4.616480 4.853487 4.051616 19 H 3.435921 2.146343 2.714952 4.051748 4.853547 6 7 8 9 10 6 C 0.000000 7 C 2.469326 0.000000 8 C 3.753540 2.826633 0.000000 9 H 3.916912 4.621356 2.684267 0.000000 10 H 3.396468 5.303981 4.600984 2.494646 0.000000 11 H 2.137963 4.600859 5.304005 4.307880 2.463660 12 H 1.089893 2.684094 4.621307 5.006620 4.307882 13 H 3.447324 1.085866 2.712146 4.960425 6.025787 14 H 4.249845 2.712236 1.085919 3.696553 5.561042 15 S 3.902963 2.368368 2.367450 4.401190 5.687761 16 O 5.127577 3.102804 3.101956 5.511967 7.033821 17 O 3.952679 3.214145 3.214762 4.448337 5.359066 18 H 2.714813 1.083999 3.887638 5.555997 5.914993 19 H 4.616510 3.887734 1.084023 2.486037 4.779036 11 12 13 14 15 11 H 0.000000 12 H 2.494635 0.000000 13 H 5.561146 3.696637 0.000000 14 H 6.025671 4.960338 2.185221 0.000000 15 S 5.687899 4.401654 2.479381 2.479327 0.000000 16 O 7.033965 5.512427 2.737262 2.737210 1.425702 17 O 5.358465 4.447000 3.677536 3.678523 1.423914 18 H 4.778878 2.485841 1.796568 3.742202 2.969497 19 H 5.915056 5.556000 3.742127 1.796636 2.968535 16 17 18 19 16 O 0.000000 17 O 2.567616 0.000000 18 H 3.575920 3.604015 0.000000 19 H 3.574922 3.605340 4.931316 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 -0.655991 0.729706 -0.645388 2 6 0 -0.655931 -0.730139 -0.644876 3 6 0 -1.801566 -1.413676 -0.058351 4 6 0 -2.852889 -0.724023 0.446485 5 6 0 -2.852949 0.723967 0.446083 6 6 0 -1.801730 1.413447 -0.059178 7 6 0 0.484970 1.413128 -0.991151 8 6 0 0.485402 -1.413505 -0.990001 9 1 0 -1.783759 -2.503424 -0.058187 10 1 0 -3.719690 -1.231781 0.868287 11 1 0 -3.719778 1.231879 0.867651 12 1 0 -1.784033 2.503196 -0.059629 13 1 0 1.177622 1.092181 -1.763376 14 1 0 1.177463 -1.093040 -1.763030 15 16 0 1.810769 -0.000201 0.370438 16 8 0 3.125573 -0.000386 -0.180850 17 8 0 1.422061 0.001768 1.740268 18 1 0 0.601180 2.465521 -0.758733 19 1 0 0.601726 -2.465795 -0.757063 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053768 0.7011375 0.6546270 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 337.7134124141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_3\Ex_3_cheletropic_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004350 0.000361 0.000463 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400181623553E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-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 0.000094362 -0.000039705 -0.000020820 2 6 0.000008823 0.000009620 -0.000001256 3 6 -0.000010893 -0.000006164 0.000001425 4 6 0.000007606 0.000011412 -0.000005824 5 6 0.000011755 -0.000014818 -0.000006835 6 6 -0.000015524 0.000005357 0.000011416 7 6 -0.000086584 0.000006205 0.000001508 8 6 0.000016339 -0.000002489 0.000025186 9 1 0.000000096 -0.000000347 -0.000000204 10 1 0.000000375 -0.000000123 0.000000052 11 1 0.000000130 -0.000000014 -0.000000150 12 1 0.000000239 0.000000527 -0.000000643 13 1 0.000001061 -0.000001272 0.000009271 14 1 -0.000008475 0.000001171 -0.000017051 15 16 0.000008262 0.000048363 0.000016951 16 8 -0.000015465 -0.000009534 -0.000003141 17 8 -0.000000923 -0.000024064 -0.000013197 18 1 -0.000002654 0.000008529 0.000007092 19 1 -0.000008530 0.000007347 -0.000003781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094362 RMS 0.000021039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084936 RMS 0.000010249 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 --- -0.03423 0.00499 0.00544 0.00666 0.00781 Eigenvalues --- 0.00825 0.01036 0.01264 0.01479 0.01573 Eigenvalues --- 0.01740 0.01937 0.02220 0.02249 0.02300 Eigenvalues --- 0.02541 0.02864 0.03034 0.03203 0.03454 Eigenvalues --- 0.03489 0.04261 0.06398 0.07872 0.10071 Eigenvalues --- 0.10374 0.10908 0.11038 0.11061 0.11329 Eigenvalues --- 0.14721 0.14810 0.16007 0.22894 0.23535 Eigenvalues --- 0.25868 0.26179 0.27028 0.27122 0.27489 Eigenvalues --- 0.27967 0.30074 0.37286 0.38444 0.42043 Eigenvalues --- 0.50086 0.52759 0.58399 0.62694 0.64838 Eigenvalues --- 0.71044 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D9 D22 1 0.51838 0.51630 0.30326 -0.29374 0.23679 D12 R20 R19 A29 A41 1 -0.23076 0.13636 0.12764 -0.10804 0.08164 RFO step: Lambda0=3.472801616D-09 Lambda=-1.76171817D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036708 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 -0.00002 0.00000 0.00001 0.00001 2.75872 R2 2.75399 -0.00001 0.00000 -0.00006 -0.00006 2.75392 R3 2.59685 0.00008 0.00000 0.00013 0.00013 2.59698 R4 2.75389 0.00000 0.00000 0.00001 0.00001 2.75391 R5 2.59708 0.00001 0.00000 -0.00004 -0.00004 2.59704 R6 2.56040 0.00001 0.00000 0.00001 0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73631 -0.00001 0.00000 -0.00001 -0.00001 2.73630 R9 2.05892 0.00000 0.00000 0.00001 0.00001 2.05892 R10 2.56037 0.00002 0.00000 0.00003 0.00003 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 2.05199 0.00000 0.00000 0.00003 0.00003 2.05202 R14 4.47557 0.00000 0.00000 -0.00045 -0.00045 4.47512 R15 2.04846 0.00001 0.00000 0.00001 0.00001 2.04847 R16 2.05209 0.00000 0.00000 -0.00004 -0.00004 2.05205 R17 4.47383 0.00002 0.00000 0.00074 0.00074 4.47458 R18 2.04851 -0.00001 0.00000 -0.00003 -0.00003 2.04848 R19 4.68535 0.00000 0.00000 -0.00007 -0.00007 4.68528 R20 4.68525 -0.00001 0.00000 -0.00013 -0.00013 4.68512 R21 2.69419 0.00001 0.00000 0.00003 0.00003 2.69422 R22 2.69081 0.00001 0.00000 0.00005 0.00005 2.69086 A1 2.05902 0.00001 0.00000 0.00006 0.00006 2.05909 A2 2.09137 -0.00002 0.00000 -0.00021 -0.00021 2.09116 A3 2.11838 0.00001 0.00000 0.00013 0.00013 2.11851 A4 2.05913 0.00000 0.00000 -0.00003 -0.00003 2.05910 A5 2.09115 0.00000 0.00000 -0.00003 -0.00003 2.09112 A6 2.11848 0.00000 0.00000 0.00004 0.00004 2.11852 A7 2.11907 0.00000 0.00000 -0.00002 -0.00002 2.11904 A8 2.04451 0.00000 0.00000 0.00001 0.00001 2.04452 A9 2.11947 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10474 0.00000 0.00000 0.00002 0.00002 2.10477 A11 2.12275 0.00000 0.00000 -0.00002 -0.00002 2.12273 A12 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11908 0.00000 0.00000 -0.00004 -0.00004 2.11904 A17 2.04449 0.00000 0.00000 0.00003 0.00003 2.04452 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.16707 0.00000 0.00000 -0.00014 -0.00014 2.16693 A20 1.59415 0.00001 0.00000 0.00026 0.00026 1.59441 A21 2.11517 0.00000 0.00000 0.00005 0.00005 2.11523 A22 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A23 1.97803 0.00000 0.00000 -0.00020 -0.00020 1.97784 A24 2.16674 0.00001 0.00000 0.00012 0.00012 2.16687 A25 1.59458 0.00002 0.00000 -0.00005 -0.00005 1.59453 A26 2.11512 -0.00001 0.00000 0.00009 0.00009 2.11521 A27 1.95094 0.00000 0.00000 -0.00003 -0.00003 1.95091 A28 1.97789 -0.00001 0.00000 -0.00010 -0.00010 1.97779 A29 1.27917 0.00000 0.00000 -0.00018 -0.00018 1.27899 A30 1.18676 0.00000 0.00000 -0.00015 -0.00015 1.18661 A31 1.86923 0.00000 0.00000 0.00045 0.00045 1.86968 A32 1.98169 0.00001 0.00000 0.00081 0.00081 1.98250 A33 1.18695 -0.00001 0.00000 -0.00029 -0.00029 1.18665 A34 1.86921 0.00000 0.00000 0.00023 0.00023 1.86944 A35 1.98320 -0.00001 0.00000 -0.00111 -0.00111 1.98209 A36 0.91272 0.00000 0.00000 -0.00026 -0.00026 0.91246 A37 1.47342 0.00000 0.00000 0.00050 0.00050 1.47392 A38 2.43045 0.00001 0.00000 0.00088 0.00088 2.43133 A39 1.47341 0.00000 0.00000 0.00031 0.00031 1.47373 A40 2.43211 -0.00001 0.00000 -0.00116 -0.00116 2.43095 A41 2.24432 -0.00001 0.00000 -0.00017 -0.00017 2.24415 D1 0.00010 0.00000 0.00000 -0.00007 -0.00007 0.00003 D2 -2.96234 0.00000 0.00000 -0.00003 -0.00003 -2.96237 D3 2.96264 0.00000 0.00000 -0.00020 -0.00020 2.96245 D4 0.00020 0.00000 0.00000 -0.00016 -0.00016 0.00005 D5 -0.02547 0.00000 0.00000 0.00012 0.00012 -0.02535 D6 3.13332 0.00000 0.00000 0.00009 0.00009 3.13341 D7 -2.98510 0.00001 0.00000 0.00029 0.00029 -2.98481 D8 0.17369 0.00000 0.00000 0.00026 0.00026 0.17394 D9 0.64259 0.00001 0.00000 0.00025 0.00025 0.64284 D10 -0.79300 0.00000 0.00000 -0.00014 -0.00014 -0.79314 D11 -2.86134 0.00000 0.00000 -0.00010 -0.00010 -2.86144 D12 -2.68428 0.00001 0.00000 0.00010 0.00010 -2.68417 D13 2.16332 0.00000 0.00000 -0.00029 -0.00029 2.16303 D14 0.09497 -0.00001 0.00000 -0.00025 -0.00025 0.09473 D15 0.02534 0.00000 0.00000 -0.00004 -0.00004 0.02531 D16 -3.13345 0.00000 0.00000 0.00001 0.00001 -3.13344 D17 2.98483 0.00000 0.00000 -0.00008 -0.00008 2.98475 D18 -0.17396 0.00000 0.00000 -0.00003 -0.00003 -0.17400 D19 -0.64364 0.00000 0.00000 0.00059 0.00059 -0.64306 D20 0.79315 0.00000 0.00000 0.00006 0.00006 0.79321 D21 2.86159 -0.00001 0.00000 -0.00006 -0.00006 2.86154 D22 2.68334 0.00001 0.00000 0.00064 0.00064 2.68397 D23 -2.16305 0.00000 0.00000 0.00011 0.00011 -2.16294 D24 -0.09461 0.00000 0.00000 -0.00001 -0.00001 -0.09462 D25 -0.02608 0.00000 0.00000 0.00009 0.00009 -0.02598 D26 3.12062 0.00000 0.00000 0.00007 0.00007 3.12069 D27 3.13346 0.00000 0.00000 0.00004 0.00004 3.13350 D28 -0.00303 0.00000 0.00000 0.00002 0.00002 -0.00302 D29 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D30 -3.13663 0.00000 0.00000 -0.00007 -0.00007 -3.13670 D31 3.13673 0.00000 0.00000 -0.00002 -0.00002 3.13671 D32 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D33 0.02605 0.00000 0.00000 -0.00007 -0.00007 0.02599 D34 -3.13347 0.00000 0.00000 -0.00003 -0.00003 -3.13351 D35 -3.12064 0.00000 0.00000 -0.00004 -0.00004 -3.12068 D36 0.00302 0.00000 0.00000 -0.00001 -0.00001 0.00301 D37 0.87957 0.00000 0.00000 0.00011 0.00011 0.87968 D38 1.34665 0.00000 0.00000 0.00012 0.00012 1.34677 D39 2.68123 0.00000 0.00000 0.00020 0.00020 2.68143 D40 -1.02297 0.00001 0.00000 0.00154 0.00154 -1.02143 D41 3.06204 0.00000 0.00000 0.00025 0.00025 3.06229 D42 -2.75407 0.00000 0.00000 0.00026 0.00026 -2.75380 D43 -1.41949 0.00000 0.00000 0.00034 0.00034 -1.41915 D44 1.15950 0.00001 0.00000 0.00168 0.00168 1.16118 D45 -0.87954 -0.00001 0.00000 -0.00013 -0.00013 -0.87967 D46 -1.34656 -0.00001 0.00000 -0.00017 -0.00017 -1.34673 D47 -2.68123 -0.00001 0.00000 -0.00051 -0.00051 -2.68174 D48 1.02107 0.00001 0.00000 0.00088 0.00088 1.02196 D49 -3.06214 -0.00001 0.00000 -0.00018 -0.00018 -3.06231 D50 2.75403 -0.00001 0.00000 -0.00022 -0.00022 2.75381 D51 1.41936 -0.00001 0.00000 -0.00056 -0.00056 1.41880 D52 -1.16152 0.00001 0.00000 0.00083 0.00083 -1.16069 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002796 0.001800 NO RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-8.634862D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666801 0.766324 0.609187 2 6 0 0.646320 -0.690997 0.692611 3 6 0 1.778307 -1.423419 0.139530 4 6 0 2.835688 -0.778982 -0.410403 5 6 0 2.855999 0.666496 -0.493174 6 6 0 1.817970 1.398845 -0.022072 7 6 0 -0.462394 1.484548 0.921722 8 6 0 -0.502108 -1.336934 1.083200 9 1 0 1.745288 -2.511012 0.202099 10 1 0 3.692416 -1.322476 -0.807537 11 1 0 3.726971 1.136906 -0.948373 12 1 0 1.815527 2.486968 -0.084083 13 1 0 -1.154122 1.218238 1.715277 14 1 0 -1.184728 -0.962559 1.840198 15 16 0 -1.816784 0.015019 -0.348769 16 8 0 -3.128044 0.065053 0.208698 17 8 0 -1.436822 -0.069220 -1.718494 18 1 0 -0.565625 2.523449 0.630024 19 1 0 -0.634841 -2.399052 0.911847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459850 0.000000 3 C 2.500200 1.457304 0.000000 4 C 2.851597 2.453103 1.354910 0.000000 5 C 2.453111 2.851588 2.435052 1.447987 0.000000 6 C 1.457313 2.500195 2.827165 2.435052 1.354908 7 C 1.374265 2.452495 3.753510 4.216096 3.699037 8 C 2.452495 1.374293 2.469470 3.699060 4.216108 9 H 3.474160 2.181923 1.089892 2.136367 3.437097 10 H 3.940119 3.453681 2.137976 1.089534 2.180465 11 H 3.453689 3.940110 3.396482 2.180464 1.089535 12 H 2.181928 3.474156 3.916952 3.437097 2.136365 13 H 2.177939 2.816489 4.249760 4.942265 4.611154 14 H 2.816484 2.177943 3.447352 4.611144 4.942258 15 S 2.765924 2.765829 3.902847 4.720141 4.720188 16 O 3.879822 3.879640 5.127632 6.054898 6.055008 17 O 3.246762 3.246462 3.952614 4.524291 4.524489 18 H 2.146345 3.435897 4.616532 4.853604 4.051834 19 H 3.435910 2.146367 2.715072 4.051857 4.853620 6 7 8 9 10 6 C 0.000000 7 C 2.469444 0.000000 8 C 3.753515 2.826378 0.000000 9 H 3.916953 4.621279 2.684323 0.000000 10 H 3.396482 5.303977 4.600992 2.494652 0.000000 11 H 2.137974 4.600967 5.303988 4.307895 2.463653 12 H 1.089891 2.684290 4.621278 5.006659 4.307895 13 H 3.447366 1.085881 2.711742 4.960201 6.025674 14 H 4.249762 2.711770 1.085897 3.696765 5.561166 15 S 3.902966 2.368129 2.367844 4.401437 5.687763 16 O 5.127896 3.103073 3.102557 5.512306 7.033964 17 O 3.953067 3.214723 3.214075 4.447117 5.358132 18 H 2.715049 1.084002 3.887411 5.556009 5.915119 19 H 4.616547 3.887439 1.084008 2.486221 4.779168 11 12 13 14 15 11 H 0.000000 12 H 2.494651 0.000000 13 H 5.561180 3.696781 0.000000 14 H 6.025668 4.960204 2.184586 0.000000 15 S 5.687827 4.401622 2.479343 2.479260 0.000000 16 O 7.034126 5.512739 2.737879 2.737564 1.425720 17 O 5.358413 4.447828 3.678076 3.677756 1.423943 18 H 4.779145 2.486195 1.796574 3.741665 2.969117 19 H 5.915135 5.556021 3.741648 1.796586 2.968817 16 17 18 19 16 O 0.000000 17 O 2.567553 0.000000 18 H 3.575922 3.605059 0.000000 19 H 3.575233 3.604162 4.931047 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 -0.656159 0.730166 -0.645087 2 6 0 -0.656009 -0.729685 -0.645468 3 6 0 -1.801536 -1.413621 -0.059180 4 6 0 -2.852784 -0.724279 0.446257 5 6 0 -2.852929 0.723708 0.446660 6 6 0 -1.801826 1.413544 -0.058400 7 6 0 0.484976 1.413650 -0.990434 8 6 0 0.485327 -1.412728 -0.991134 9 1 0 -1.783691 -2.503367 -0.059656 10 1 0 -3.719481 -1.232317 0.867943 11 1 0 -3.719725 1.231336 0.868636 12 1 0 -1.784203 2.503293 -0.058276 13 1 0 1.177431 1.093021 -1.762989 14 1 0 1.177612 -1.091565 -1.763642 15 16 0 1.810833 0.000049 0.370401 16 8 0 3.125892 0.000022 -0.180322 17 8 0 1.421752 -0.000837 1.740156 18 1 0 0.601338 2.465923 -0.757537 19 1 0 0.601879 -2.465124 -0.758859 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053685 0.7011061 0.6546170 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 337.7114295114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_3\Ex_3_cheletropic_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000370 0.000007 -0.000005 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) = 0.400174589259E-02 A.U. after 12 cycles NFock= 11 Conv=0.68D-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 0.000013605 -0.000011968 -0.000007224 2 6 -0.000003878 0.000004288 -0.000002661 3 6 -0.000002358 -0.000000009 0.000000640 4 6 0.000001126 0.000003011 -0.000000140 5 6 0.000002805 -0.000002704 -0.000000597 6 6 -0.000003440 -0.000000207 0.000001973 7 6 -0.000019661 0.000008517 -0.000001384 8 6 -0.000002278 -0.000000575 0.000008302 9 1 -0.000000273 0.000000064 -0.000000270 10 1 0.000000082 -0.000000033 -0.000000138 11 1 -0.000000282 -0.000000175 0.000000006 12 1 0.000000096 -0.000000049 -0.000000179 13 1 -0.000000265 -0.000001205 0.000003638 14 1 0.000001759 -0.000001736 -0.000000533 15 16 0.000005751 -0.000014061 -0.000010023 16 8 0.000005608 0.000005784 0.000002117 17 8 -0.000002549 0.000006685 0.000003730 18 1 0.000002821 0.000003072 0.000002533 19 1 0.000001327 0.000001302 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019661 RMS 0.000005162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013843 RMS 0.000002380 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03325 0.00460 0.00546 0.00674 0.00747 Eigenvalues --- 0.00807 0.01036 0.01443 0.01510 0.01599 Eigenvalues --- 0.01739 0.01938 0.02221 0.02262 0.02305 Eigenvalues --- 0.02533 0.02864 0.03035 0.03217 0.03437 Eigenvalues --- 0.03495 0.04303 0.06398 0.07863 0.10115 Eigenvalues --- 0.10375 0.10908 0.11038 0.11062 0.11329 Eigenvalues --- 0.14721 0.14810 0.16007 0.22893 0.23539 Eigenvalues --- 0.25869 0.26179 0.27029 0.27121 0.27489 Eigenvalues --- 0.27967 0.30081 0.37333 0.38438 0.42045 Eigenvalues --- 0.50086 0.52760 0.58361 0.62743 0.64837 Eigenvalues --- 0.71044 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D9 D22 1 0.51830 0.51604 0.30170 -0.29137 0.23372 D12 R20 R19 A29 A41 1 -0.22694 0.14049 0.13299 -0.10779 0.08207 RFO step: Lambda0=5.325554928D-11 Lambda=-1.73708906D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015712 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 0.00000 0.00000 -0.00001 -0.00001 2.75870 R2 2.75392 0.00000 0.00000 -0.00002 -0.00002 2.75391 R3 2.59698 0.00001 0.00000 0.00004 0.00004 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59704 0.00000 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 2.73630 0.00000 0.00000 -0.00001 -0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00001 0.00001 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 2.05202 0.00000 0.00000 0.00002 0.00002 2.05204 R14 4.47512 0.00000 0.00000 -0.00038 -0.00038 4.47473 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05203 R17 4.47458 0.00000 0.00000 0.00029 0.00029 4.47486 R18 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R19 4.68528 0.00000 0.00000 -0.00002 -0.00002 4.68526 R20 4.68512 0.00000 0.00000 0.00014 0.00014 4.68527 R21 2.69422 0.00000 0.00000 -0.00001 -0.00001 2.69421 R22 2.69086 0.00000 0.00000 -0.00001 -0.00001 2.69085 A1 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09116 0.00000 0.00000 -0.00002 -0.00002 2.09114 A3 2.11851 0.00000 0.00000 0.00001 0.00001 2.11852 A4 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05910 A5 2.09112 0.00000 0.00000 0.00001 0.00001 2.09114 A6 2.11852 0.00000 0.00000 0.00000 0.00000 2.11852 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 2.05567 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 0.00001 0.00001 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16693 0.00000 0.00000 -0.00004 -0.00004 2.16689 A20 1.59441 0.00000 0.00000 0.00000 0.00000 1.59441 A21 2.11523 0.00000 0.00000 -0.00001 -0.00001 2.11522 A22 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95090 A23 1.97784 0.00000 0.00000 0.00000 0.00000 1.97783 A24 2.16687 0.00000 0.00000 0.00003 0.00003 2.16689 A25 1.59453 0.00000 0.00000 -0.00013 -0.00013 1.59439 A26 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A27 1.95091 0.00000 0.00000 0.00001 0.00001 1.95092 A28 1.97779 0.00000 0.00000 0.00011 0.00011 1.97790 A29 1.27899 0.00000 0.00000 0.00001 0.00001 1.27900 A30 1.18661 0.00000 0.00000 0.00001 0.00001 1.18662 A31 1.86968 -0.00001 0.00000 -0.00035 -0.00035 1.86934 A32 1.98250 0.00000 0.00000 -0.00007 -0.00007 1.98242 A33 1.18665 0.00000 0.00000 -0.00004 -0.00004 1.18661 A34 1.86944 0.00000 0.00000 0.00010 0.00010 1.86953 A35 1.98209 0.00000 0.00000 0.00028 0.00028 1.98237 A36 0.91246 0.00000 0.00000 -0.00003 -0.00003 0.91242 A37 1.47392 0.00000 0.00000 -0.00029 -0.00029 1.47362 A38 2.43133 0.00000 0.00000 -0.00006 -0.00006 2.43127 A39 1.47373 0.00000 0.00000 0.00004 0.00004 1.47376 A40 2.43095 0.00000 0.00000 0.00026 0.00026 2.43120 A41 2.24415 0.00000 0.00000 0.00002 0.00002 2.24417 D1 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D2 -2.96237 0.00000 0.00000 -0.00003 -0.00003 -2.96241 D3 2.96245 0.00000 0.00000 0.00000 0.00000 2.96244 D4 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D5 -0.02535 0.00000 0.00000 0.00000 0.00000 -0.02535 D6 3.13341 0.00000 0.00000 0.00000 0.00000 3.13341 D7 -2.98481 0.00000 0.00000 -0.00001 -0.00001 -2.98482 D8 0.17394 0.00000 0.00000 -0.00001 -0.00001 0.17394 D9 0.64284 0.00000 0.00000 0.00009 0.00009 0.64294 D10 -0.79314 0.00000 0.00000 -0.00011 -0.00011 -0.79325 D11 -2.86144 0.00000 0.00000 -0.00010 -0.00010 -2.86155 D12 -2.68417 0.00000 0.00000 0.00010 0.00010 -2.68407 D13 2.16303 0.00000 0.00000 -0.00010 -0.00010 2.16293 D14 0.09473 0.00000 0.00000 -0.00010 -0.00010 0.09463 D15 0.02531 0.00000 0.00000 0.00001 0.00001 0.02532 D16 -3.13344 0.00000 0.00000 0.00001 0.00001 -3.13343 D17 2.98475 0.00000 0.00000 0.00004 0.00004 2.98479 D18 -0.17400 0.00000 0.00000 0.00004 0.00004 -0.17396 D19 -0.64306 0.00000 0.00000 0.00015 0.00015 -0.64291 D20 0.79321 0.00000 0.00000 -0.00002 -0.00002 0.79320 D21 2.86154 0.00000 0.00000 0.00002 0.00002 2.86155 D22 2.68397 0.00000 0.00000 0.00012 0.00012 2.68409 D23 -2.16294 0.00000 0.00000 -0.00004 -0.00004 -2.16299 D24 -0.09462 0.00000 0.00000 -0.00001 -0.00001 -0.09463 D25 -0.02598 0.00000 0.00000 0.00000 0.00000 -0.02599 D26 3.12069 0.00000 0.00000 0.00000 0.00000 3.12069 D27 3.13350 0.00000 0.00000 0.00000 0.00000 3.13349 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00301 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D31 3.13671 0.00000 0.00000 -0.00001 -0.00001 3.13670 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D33 0.02599 0.00000 0.00000 0.00001 0.00001 0.02599 D34 -3.13351 0.00000 0.00000 0.00001 0.00001 -3.13350 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D37 0.87968 0.00000 0.00000 0.00006 0.00006 0.87974 D38 1.34677 0.00000 0.00000 0.00004 0.00004 1.34681 D39 2.68143 0.00000 0.00000 0.00025 0.00025 2.68168 D40 -1.02143 0.00000 0.00000 -0.00026 -0.00026 -1.02169 D41 3.06229 0.00000 0.00000 0.00006 0.00006 3.06235 D42 -2.75380 0.00000 0.00000 0.00003 0.00003 -2.75377 D43 -1.41915 0.00000 0.00000 0.00025 0.00025 -1.41890 D44 1.16118 0.00000 0.00000 -0.00027 -0.00027 1.16091 D45 -0.87967 0.00000 0.00000 -0.00007 -0.00007 -0.87973 D46 -1.34673 0.00000 0.00000 -0.00007 -0.00007 -1.34680 D47 -2.68174 0.00000 0.00000 0.00033 0.00033 -2.68142 D48 1.02196 0.00000 0.00000 -0.00019 -0.00019 1.02177 D49 -3.06231 0.00000 0.00000 -0.00002 -0.00002 -3.06233 D50 2.75381 0.00000 0.00000 -0.00003 -0.00003 2.75378 D51 1.41880 0.00000 0.00000 0.00037 0.00037 1.41917 D52 -1.16069 0.00000 0.00000 -0.00014 -0.00014 -1.16083 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000986 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-8.658839D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -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) 2.3678 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(13,15) 2.4793 -DE/DX = 0.0 ! ! R20 R(14,15) 2.4793 -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) 117.9769 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8146 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9779 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8126 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3824 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4121 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4377 -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) 120.5944 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7814 -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) 117.1424 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4378 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1559 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.353 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.1936 -DE/DX = 0.0 ! ! A22 A(13,7,18) 111.7793 -DE/DX = 0.0 ! ! A23 A(15,7,18) 113.3217 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1522 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3598 -DE/DX = 0.0 ! ! A26 A(2,8,19) 121.1928 -DE/DX = 0.0 ! ! A27 A(14,8,19) 111.7787 -DE/DX = 0.0 ! ! A28 A(15,8,19) 113.3192 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2806 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.988 -DE/DX = 0.0 ! ! A31 A(7,15,16) 107.125 -DE/DX = 0.0 ! ! A32 A(7,15,17) 113.5887 -DE/DX = 0.0 ! ! A33 A(8,15,13) 67.9901 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.1108 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.5656 -DE/DX = 0.0 ! ! A36 A(13,15,14) 52.2798 -DE/DX = 0.0 ! ! A37 A(13,15,16) 84.4492 -DE/DX = 0.0 ! ! A38 A(13,15,17) 139.3049 -DE/DX = 0.0 ! ! A39 A(14,15,16) 84.4384 -DE/DX = 0.0 ! ! A40 A(14,15,17) 139.283 -DE/DX = 0.0 ! ! A41 A(16,15,17) 128.5803 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0016 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7313 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7356 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0026 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4523 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.531 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.017 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9663 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8322 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4437 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9486 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7916 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9325 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.4276 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.45 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5327 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0134 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9693 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8445 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4476 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9539 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7803 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9275 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.4212 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4888 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8022 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5362 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1728 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0005 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7195 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7204 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0004 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4889 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5366 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.802 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1724 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4019 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.1643 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) 153.6346 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) -58.5239 -DE/DX = 0.0 ! ! D41 D(18,7,15,8) 175.4563 -DE/DX = 0.0 ! ! D42 D(18,7,15,14) -157.7814 -DE/DX = 0.0 ! ! D43 D(18,7,15,16) -81.3111 -DE/DX = 0.0 ! ! D44 D(18,7,15,17) 66.5305 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.4013 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -77.1618 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -153.6526 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 58.5539 -DE/DX = 0.0 ! ! D49 D(19,8,15,7) -175.4576 -DE/DX = 0.0 ! ! D50 D(19,8,15,13) 157.7819 -DE/DX = 0.0 ! ! D51 D(19,8,15,16) 81.2911 -DE/DX = 0.0 ! ! D52 D(19,8,15,17) -66.5024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666801 0.766324 0.609187 2 6 0 0.646320 -0.690997 0.692611 3 6 0 1.778307 -1.423419 0.139530 4 6 0 2.835688 -0.778982 -0.410403 5 6 0 2.855999 0.666496 -0.493174 6 6 0 1.817970 1.398845 -0.022072 7 6 0 -0.462394 1.484548 0.921722 8 6 0 -0.502108 -1.336934 1.083200 9 1 0 1.745288 -2.511012 0.202099 10 1 0 3.692416 -1.322476 -0.807537 11 1 0 3.726971 1.136906 -0.948373 12 1 0 1.815527 2.486968 -0.084083 13 1 0 -1.154122 1.218238 1.715277 14 1 0 -1.184728 -0.962559 1.840198 15 16 0 -1.816784 0.015019 -0.348769 16 8 0 -3.128044 0.065053 0.208698 17 8 0 -1.436822 -0.069220 -1.718494 18 1 0 -0.565625 2.523449 0.630024 19 1 0 -0.634841 -2.399052 0.911847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459850 0.000000 3 C 2.500200 1.457304 0.000000 4 C 2.851597 2.453103 1.354910 0.000000 5 C 2.453111 2.851588 2.435052 1.447987 0.000000 6 C 1.457313 2.500195 2.827165 2.435052 1.354908 7 C 1.374265 2.452495 3.753510 4.216096 3.699037 8 C 2.452495 1.374293 2.469470 3.699060 4.216108 9 H 3.474160 2.181923 1.089892 2.136367 3.437097 10 H 3.940119 3.453681 2.137976 1.089534 2.180465 11 H 3.453689 3.940110 3.396482 2.180464 1.089535 12 H 2.181928 3.474156 3.916952 3.437097 2.136365 13 H 2.177939 2.816489 4.249760 4.942265 4.611154 14 H 2.816484 2.177943 3.447352 4.611144 4.942258 15 S 2.765924 2.765829 3.902847 4.720141 4.720188 16 O 3.879822 3.879640 5.127632 6.054898 6.055008 17 O 3.246762 3.246462 3.952614 4.524291 4.524489 18 H 2.146345 3.435897 4.616532 4.853604 4.051834 19 H 3.435910 2.146367 2.715072 4.051857 4.853620 6 7 8 9 10 6 C 0.000000 7 C 2.469444 0.000000 8 C 3.753515 2.826378 0.000000 9 H 3.916953 4.621279 2.684323 0.000000 10 H 3.396482 5.303977 4.600992 2.494652 0.000000 11 H 2.137974 4.600967 5.303988 4.307895 2.463653 12 H 1.089891 2.684290 4.621278 5.006659 4.307895 13 H 3.447366 1.085881 2.711742 4.960201 6.025674 14 H 4.249762 2.711770 1.085897 3.696765 5.561166 15 S 3.902966 2.368129 2.367844 4.401437 5.687763 16 O 5.127896 3.103073 3.102557 5.512306 7.033964 17 O 3.953067 3.214723 3.214075 4.447117 5.358132 18 H 2.715049 1.084002 3.887411 5.556009 5.915119 19 H 4.616547 3.887439 1.084008 2.486221 4.779168 11 12 13 14 15 11 H 0.000000 12 H 2.494651 0.000000 13 H 5.561180 3.696781 0.000000 14 H 6.025668 4.960204 2.184586 0.000000 15 S 5.687827 4.401622 2.479343 2.479260 0.000000 16 O 7.034126 5.512739 2.737879 2.737564 1.425720 17 O 5.358413 4.447828 3.678076 3.677756 1.423943 18 H 4.779145 2.486195 1.796574 3.741665 2.969117 19 H 5.915135 5.556021 3.741648 1.796586 2.968817 16 17 18 19 16 O 0.000000 17 O 2.567553 0.000000 18 H 3.575922 3.605059 0.000000 19 H 3.575233 3.604162 4.931047 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 -0.656159 0.730166 -0.645087 2 6 0 -0.656009 -0.729685 -0.645468 3 6 0 -1.801536 -1.413621 -0.059180 4 6 0 -2.852784 -0.724279 0.446257 5 6 0 -2.852929 0.723708 0.446660 6 6 0 -1.801826 1.413544 -0.058400 7 6 0 0.484976 1.413650 -0.990434 8 6 0 0.485327 -1.412728 -0.991134 9 1 0 -1.783691 -2.503367 -0.059656 10 1 0 -3.719481 -1.232317 0.867943 11 1 0 -3.719725 1.231336 0.868636 12 1 0 -1.784203 2.503293 -0.058276 13 1 0 1.177431 1.093021 -1.762989 14 1 0 1.177612 -1.091565 -1.763642 15 16 0 1.810833 0.000049 0.370401 16 8 0 3.125892 0.000022 -0.180322 17 8 0 1.421752 -0.000837 1.740156 18 1 0 0.601338 2.465923 -0.757537 19 1 0 0.601879 -2.465124 -0.758859 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053685 0.7011061 0.6546170 ********************************************************************** 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 -1.09178 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10203 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29293 Alpha virt. eigenvalues -- 0.30122 0.30210 0.33741 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09178 -1.03167 -0.99733 1 1 C 1S 0.06066 0.41303 -0.05965 -0.25028 0.30069 2 1PX 0.02542 -0.02943 0.00349 -0.18558 -0.00030 3 1PY -0.01004 -0.06035 0.00581 0.02701 0.20440 4 1PZ 0.00349 0.03333 0.00415 0.06584 0.01904 5 2 C 1S 0.06068 0.41302 -0.05963 -0.25021 -0.30077 6 1PX 0.02543 -0.02945 0.00349 -0.18556 0.00023 7 1PY 0.01003 0.06034 -0.00582 -0.02713 0.20438 8 1PZ 0.00350 0.03336 0.00415 0.06583 -0.01893 9 3 C 1S 0.01806 0.32671 -0.04908 0.17468 -0.38233 10 1PX 0.00965 0.01726 0.00024 -0.15219 -0.03735 11 1PY 0.00713 0.11650 -0.01667 0.06352 -0.00332 12 1PZ -0.00276 -0.00811 0.00170 0.06944 0.01756 13 4 C 1S 0.00848 0.29615 -0.04791 0.38779 -0.17276 14 1PX 0.00569 0.09896 -0.01419 0.03797 -0.07634 15 1PY 0.00162 0.04479 -0.00725 0.06444 0.11989 16 1PZ -0.00227 -0.04781 0.00739 -0.01979 0.03670 17 5 C 1S 0.00847 0.29616 -0.04791 0.38776 0.17284 18 1PX 0.00569 0.09897 -0.01419 0.03797 0.07632 19 1PY -0.00161 -0.04474 0.00724 -0.06444 0.11992 20 1PZ -0.00227 -0.04784 0.00739 -0.01982 -0.03664 21 6 C 1S 0.01806 0.32672 -0.04909 0.17462 0.38236 22 1PX 0.00965 0.01729 0.00023 -0.15219 0.03732 23 1PY -0.00713 -0.11649 0.01667 -0.06359 -0.00331 24 1PZ -0.00276 -0.00818 0.00171 0.06941 -0.01754 25 7 C 1S 0.06746 0.19938 -0.05041 -0.31645 0.30269 26 1PX 0.00850 -0.08852 -0.00020 0.05477 -0.09978 27 1PY -0.02723 -0.06521 0.01343 0.07969 0.00183 28 1PZ 0.01846 0.02933 0.00668 -0.00867 0.03427 29 8 C 1S 0.06752 0.19935 -0.05040 -0.31636 -0.30274 30 1PX 0.00851 -0.08853 -0.00020 0.05477 0.09979 31 1PY 0.02723 0.06517 -0.01343 -0.07967 0.00185 32 1PZ 0.01850 0.02935 0.00668 -0.00870 -0.03427 33 9 H 1S 0.00608 0.09959 -0.01540 0.04586 -0.17473 34 10 H 1S 0.00150 0.08381 -0.01420 0.14412 -0.06973 35 11 H 1S 0.00150 0.08381 -0.01420 0.14411 0.06976 36 12 H 1S 0.00608 0.09960 -0.01541 0.04584 0.17474 37 13 H 1S 0.03843 0.06966 -0.03630 -0.14308 0.09383 38 14 H 1S 0.03845 0.06965 -0.03630 -0.14305 -0.09386 39 15 S 1S 0.63389 -0.02777 -0.00740 -0.02251 0.00001 40 1PX 0.15141 -0.12083 -0.30237 0.09622 0.00002 41 1PY -0.00018 0.00000 -0.00016 -0.00003 0.04854 42 1PZ 0.14322 0.00144 0.36660 0.07503 0.00005 43 1D 0 0.04151 0.00560 0.07700 0.00423 0.00000 44 1D+1 -0.07306 0.01518 0.00927 -0.01605 -0.00001 45 1D-1 -0.00007 0.00000 -0.00007 -0.00001 -0.00366 46 1D+2 0.05205 -0.01260 -0.04377 0.00717 0.00000 47 1D-2 0.00002 0.00000 0.00002 0.00000 -0.00448 48 16 O 1S 0.42852 -0.15844 -0.57013 0.08776 0.00002 49 1PX -0.22786 0.04867 0.17943 -0.00866 0.00000 50 1PY -0.00002 0.00000 -0.00002 0.00000 0.01146 51 1PZ 0.12371 -0.03187 -0.04353 0.03045 0.00001 52 17 O 1S 0.44561 0.02149 0.58786 0.06695 0.00004 53 1PX 0.09697 -0.01911 0.02877 0.02637 0.00001 54 1PY 0.00015 0.00000 0.00013 0.00001 0.01148 55 1PZ -0.24611 -0.00880 -0.18224 -0.00625 0.00000 56 18 H 1S 0.02307 0.06508 -0.01686 -0.10631 0.14077 57 19 H 1S 0.02309 0.06506 -0.01685 -0.10627 -0.14078 6 7 8 9 10 O O O O O Eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S 0.13117 -0.19808 0.20642 -0.21132 -0.02966 2 1PX 0.15858 0.21368 0.04187 0.13359 -0.03347 3 1PY 0.08671 0.07077 -0.31041 -0.12600 -0.04765 4 1PZ -0.05863 -0.08258 -0.03373 -0.06282 0.05922 5 2 C 1S -0.13122 -0.19806 0.20638 0.21136 -0.02942 6 1PX -0.15858 0.21371 0.04181 -0.13354 -0.03365 7 1PY 0.08661 -0.07069 0.31045 -0.12608 0.04747 8 1PZ 0.05867 -0.08262 -0.03357 0.06267 0.05933 9 3 C 1S 0.28200 -0.18682 -0.29079 0.12655 0.03970 10 1PX -0.16704 -0.14967 0.01804 0.26166 -0.01071 11 1PY 0.01295 -0.01757 0.19787 -0.01166 0.01228 12 1PZ 0.07694 0.07985 -0.01348 -0.13107 0.01548 13 4 C 1S 0.28039 0.29488 0.10221 -0.24442 -0.03398 14 1PX 0.06409 -0.15315 -0.10916 0.06752 0.05681 15 1PY -0.18571 0.11613 0.20259 0.15089 -0.03114 16 1PZ -0.03189 0.07642 0.05061 -0.03380 -0.02285 17 5 C 1S -0.28035 0.29490 0.10219 0.24446 -0.03370 18 1PX -0.06406 -0.15312 -0.10911 -0.06761 0.05672 19 1PY -0.18575 -0.11619 -0.20265 0.15080 0.03134 20 1PZ 0.03179 0.07635 0.05050 0.03391 -0.02279 21 6 C 1S -0.28202 -0.18680 -0.29078 -0.12661 0.03955 22 1PX 0.16701 -0.14969 0.01810 -0.26164 -0.01101 23 1PY 0.01303 0.01750 -0.19786 -0.01180 -0.01230 24 1PZ -0.07693 0.07987 -0.01360 0.13104 0.01563 25 7 C 1S 0.35980 0.28075 -0.16836 0.24344 -0.08818 26 1PX -0.03076 0.10643 -0.06144 0.20053 0.07007 27 1PY 0.00315 0.01007 -0.17415 0.06889 -0.05495 28 1PZ 0.00223 -0.04933 0.01177 -0.08763 0.04773 29 8 C 1S -0.35978 0.28080 -0.16837 -0.24335 -0.08850 30 1PX 0.03078 0.10641 -0.06146 -0.20061 0.06983 31 1PY 0.00315 -0.01001 0.17411 0.06874 0.05504 32 1PZ -0.00223 -0.04933 0.01186 0.08760 0.04789 33 9 H 1S 0.11675 -0.07304 -0.24978 0.06683 0.00927 34 10 H 1S 0.13798 0.18815 0.05356 -0.19398 -0.04010 35 11 H 1S -0.13795 0.18817 0.05354 0.19402 -0.03987 36 12 H 1S -0.11676 -0.07304 -0.24978 -0.06686 0.00918 37 13 H 1S 0.14829 0.19272 -0.08305 0.20666 -0.02075 38 14 H 1S -0.14828 0.19273 -0.08304 -0.20661 -0.02102 39 15 S 1S 0.00001 0.09481 -0.00701 -0.00030 0.50448 40 1PX 0.00002 -0.08007 -0.00408 0.00006 -0.06769 41 1PY 0.06997 0.00001 0.00001 0.09163 0.00012 42 1PZ 0.00005 -0.07205 0.00410 0.00009 -0.05753 43 1D 0 0.00000 0.00158 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29 8 C 1S 1.13337 30 1PX 1.05874 31 1PY 1.13178 32 1PZ 1.08885 33 9 H 1S 0.84451 34 10 H 1S 0.84978 35 11 H 1S 0.84977 36 12 H 1S 0.84452 37 13 H 1S 0.82431 38 14 H 1S 0.82429 39 15 S 1S 1.80176 40 1PX 0.81608 41 1PY 0.75528 42 1PZ 0.80754 43 1D 0 0.10732 44 1D+1 0.20228 45 1D-1 0.05505 46 1D+2 0.06773 47 1D-2 0.04652 48 16 O 1S 1.87419 49 1PX 1.51511 50 1PY 1.64441 51 1PZ 1.63916 52 17 O 1S 1.87481 53 1PX 1.66810 54 1PY 1.63619 55 1PZ 1.46483 56 18 H 1S 0.83412 57 19 H 1S 0.83410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948861 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948701 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172200 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125480 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125543 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172139 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 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0.000000 7 C 4.412569 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412743 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844508 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849775 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849771 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844519 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 0.824312 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824291 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659560 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672877 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643925 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834124 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 0.834103 Mulliken charges: 1 1 C 0.051139 2 C 0.051299 3 C -0.172200 4 C -0.125480 5 C -0.125543 6 C -0.172139 7 C -0.412569 8 C -0.412743 9 H 0.155492 10 H 0.150225 11 H 0.150229 12 H 0.155481 13 H 0.175688 14 H 0.175709 15 S 1.340440 16 O -0.672877 17 O -0.643925 18 H 0.165876 19 H 0.165897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051139 2 C 0.051299 3 C -0.016708 4 C 0.024745 5 C 0.024686 6 C -0.016658 7 C -0.071005 8 C -0.071137 15 S 1.340440 16 O -0.672877 17 O -0.643925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2220 Y= 0.0027 Z= -1.9532 Tot= 3.7678 N-N= 3.377114295114D+02 E-N=-6.035217758863D+02 KE=-3.434123764844D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179093 -0.911277 2 O -1.109519 -1.101009 3 O -1.091782 -0.871274 4 O -1.031675 -1.024896 5 O -0.997329 -1.002863 6 O -0.910146 -0.910251 7 O -0.858973 -0.859477 8 O -0.782178 -0.777057 9 O -0.736734 -0.735604 10 O -0.731253 -0.607867 11 O -0.640870 -0.624414 12 O -0.619888 -0.575840 13 O -0.601199 -0.606865 14 O -0.554958 -0.472072 15 O -0.552542 -0.403011 16 O -0.541594 -0.426798 17 O -0.537174 -0.519988 18 O -0.532718 -0.426764 19 O -0.521927 -0.533833 20 O -0.512254 -0.481292 21 O -0.481913 -0.442142 22 O -0.466791 -0.448290 23 O -0.443617 -0.438849 24 O -0.435141 -0.269251 25 O -0.431657 -0.268671 26 O -0.415215 -0.381812 27 O -0.398899 -0.404878 28 O -0.329454 -0.292915 29 O -0.329427 -0.351361 30 V -0.054839 -0.293505 31 V -0.015587 -0.176838 32 V 0.016251 -0.263519 33 V 0.027784 -0.230584 34 V 0.046748 -0.097466 35 V 0.082053 -0.238587 36 V 0.102035 -0.037342 37 V 0.130768 -0.214235 38 V 0.134066 -0.206935 39 V 0.148558 -0.229272 40 V 0.159656 -0.195999 41 V 0.169938 -0.217924 42 V 0.175801 -0.197583 43 V 0.183567 -0.207585 44 V 0.196614 -0.235343 45 V 0.197518 -0.222737 46 V 0.201911 -0.240601 47 V 0.204242 -0.244159 48 V 0.208171 -0.268414 49 V 0.213879 -0.230424 50 V 0.215102 -0.230318 51 V 0.215318 -0.232413 52 V 0.220597 -0.224923 53 V 0.289526 -0.077379 54 V 0.292933 -0.123732 55 V 0.301220 -0.085607 56 V 0.302103 -0.106763 57 V 0.337414 -0.036232 Total kinetic energy from orbitals=-3.434123764844D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RPM6|ZDO|C8H8O2S1|TFI15|07-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,0.6668008237,0 .7663241829,0.6091868085|C,0.6463199227,-0.6909965942,0.6926110357|C,1 .7783065236,-1.4234190018,0.1395298977|C,2.8356880579,-0.7789815009,-0 .4104033939|C,2.8559985584,0.6664955774,-0.4931742573|C,1.8179703181,1 .3988449036,-0.0220718527|C,-0.4623940412,1.4845478357,0.9217222605|C, -0.502108377,-1.336934368,1.0831996179|H,1.745287791,-2.5110122915,0.2 020985141|H,3.6924159588,-1.3224761817,-0.8075369269|H,3.7269714734,1. 1369056986,-0.9483731617|H,1.8155271943,2.4869678352,-0.084083063|H,-1 .1541219538,1.2182375473,1.7152766282|H,-1.1847278656,-0.9625588915,1. 8401979518|S,-1.8167841079,0.015018768,-0.3487690717|O,-3.1280443638,0 .0650531359,0.2086977296|O,-1.4368223766,-0.0692198474,-1.7184937183|H ,-0.5656251634,2.5234488747,0.6300242543|H,-0.6348413727,-2.3990516821 ,0.9118467471||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=6. 840e-009|RMSF=5.162e-006|Dipole=1.2725898,0.0265822,0.7597776|PG=C01 [ X(C8H8O2S1)]||@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 22:44:51 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: "H:\Computation TS\Excercise_3\Ex_3_cheletropic_TS_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6668008237,0.7663241829,0.6091868085 C,0,0.6463199227,-0.6909965942,0.6926110357 C,0,1.7783065236,-1.4234190018,0.1395298977 C,0,2.8356880579,-0.7789815009,-0.4104033939 C,0,2.8559985584,0.6664955774,-0.4931742573 C,0,1.8179703181,1.3988449036,-0.0220718527 C,0,-0.4623940412,1.4845478357,0.9217222605 C,0,-0.502108377,-1.336934368,1.0831996179 H,0,1.745287791,-2.5110122915,0.2020985141 H,0,3.6924159588,-1.3224761817,-0.8075369269 H,0,3.7269714734,1.1369056986,-0.9483731617 H,0,1.8155271943,2.4869678352,-0.084083063 H,0,-1.1541219538,1.2182375473,1.7152766282 H,0,-1.1847278656,-0.9625588915,1.8401979518 S,0,-1.8167841079,0.015018768,-0.3487690717 O,0,-3.1280443638,0.0650531359,0.2086977296 O,0,-1.4368223766,-0.0692198474,-1.7184937183 H,0,-0.5656251634,2.5234488747,0.6300242543 H,0,-0.6348413727,-2.3990516821,0.9118467471 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 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) 2.3678 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.084 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4793 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.4793 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) 117.9769 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8146 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3816 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9779 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8126 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3824 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4121 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1426 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4377 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) 120.5944 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7814 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) 117.1424 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4378 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1559 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.353 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 121.1936 calculate D2E/DX2 analytically ! ! A22 A(13,7,18) 111.7793 calculate D2E/DX2 analytically ! ! A23 A(15,7,18) 113.3217 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.1522 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3598 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 121.1928 calculate D2E/DX2 analytically ! ! A27 A(14,8,19) 111.7787 calculate D2E/DX2 analytically ! ! A28 A(15,8,19) 113.3192 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.2806 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 67.988 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 107.125 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 113.5887 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 67.9901 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 107.1108 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 113.5656 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 52.2798 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 84.4492 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 139.3049 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 84.4384 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 139.283 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 128.5803 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0016 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7313 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7356 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0026 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4523 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.531 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.017 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9663 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8322 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4437 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -163.9486 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7916 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9325 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 5.4276 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.45 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5327 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0134 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9693 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8445 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4476 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 163.9539 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7803 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9275 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -5.4212 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4888 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8022 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5362 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1728 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0005 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7195 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7204 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0004 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4889 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5366 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.802 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1724 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.4019 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 77.1643 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) 153.6346 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) -58.5239 calculate D2E/DX2 analytically ! ! D41 D(18,7,15,8) 175.4563 calculate D2E/DX2 analytically ! ! D42 D(18,7,15,14) -157.7814 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,16) -81.3111 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,17) 66.5305 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -50.4013 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -77.1618 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -153.6526 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 58.5539 calculate D2E/DX2 analytically ! ! D49 D(19,8,15,7) -175.4576 calculate D2E/DX2 analytically ! ! D50 D(19,8,15,13) 157.7819 calculate D2E/DX2 analytically ! ! D51 D(19,8,15,16) 81.2911 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,17) -66.5024 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 0.666801 0.766324 0.609187 2 6 0 0.646320 -0.690997 0.692611 3 6 0 1.778307 -1.423419 0.139530 4 6 0 2.835688 -0.778982 -0.410403 5 6 0 2.855999 0.666496 -0.493174 6 6 0 1.817970 1.398845 -0.022072 7 6 0 -0.462394 1.484548 0.921722 8 6 0 -0.502108 -1.336934 1.083200 9 1 0 1.745288 -2.511012 0.202099 10 1 0 3.692416 -1.322476 -0.807537 11 1 0 3.726971 1.136906 -0.948373 12 1 0 1.815527 2.486968 -0.084083 13 1 0 -1.154122 1.218238 1.715277 14 1 0 -1.184728 -0.962559 1.840198 15 16 0 -1.816784 0.015019 -0.348769 16 8 0 -3.128044 0.065053 0.208698 17 8 0 -1.436822 -0.069220 -1.718494 18 1 0 -0.565625 2.523449 0.630024 19 1 0 -0.634841 -2.399052 0.911847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459850 0.000000 3 C 2.500200 1.457304 0.000000 4 C 2.851597 2.453103 1.354910 0.000000 5 C 2.453111 2.851588 2.435052 1.447987 0.000000 6 C 1.457313 2.500195 2.827165 2.435052 1.354908 7 C 1.374265 2.452495 3.753510 4.216096 3.699037 8 C 2.452495 1.374293 2.469470 3.699060 4.216108 9 H 3.474160 2.181923 1.089892 2.136367 3.437097 10 H 3.940119 3.453681 2.137976 1.089534 2.180465 11 H 3.453689 3.940110 3.396482 2.180464 1.089535 12 H 2.181928 3.474156 3.916952 3.437097 2.136365 13 H 2.177939 2.816489 4.249760 4.942265 4.611154 14 H 2.816484 2.177943 3.447352 4.611144 4.942258 15 S 2.765924 2.765829 3.902847 4.720141 4.720188 16 O 3.879822 3.879640 5.127632 6.054898 6.055008 17 O 3.246762 3.246462 3.952614 4.524291 4.524489 18 H 2.146345 3.435897 4.616532 4.853604 4.051834 19 H 3.435910 2.146367 2.715072 4.051857 4.853620 6 7 8 9 10 6 C 0.000000 7 C 2.469444 0.000000 8 C 3.753515 2.826378 0.000000 9 H 3.916953 4.621279 2.684323 0.000000 10 H 3.396482 5.303977 4.600992 2.494652 0.000000 11 H 2.137974 4.600967 5.303988 4.307895 2.463653 12 H 1.089891 2.684290 4.621278 5.006659 4.307895 13 H 3.447366 1.085881 2.711742 4.960201 6.025674 14 H 4.249762 2.711770 1.085897 3.696765 5.561166 15 S 3.902966 2.368129 2.367844 4.401437 5.687763 16 O 5.127896 3.103073 3.102557 5.512306 7.033964 17 O 3.953067 3.214723 3.214075 4.447117 5.358132 18 H 2.715049 1.084002 3.887411 5.556009 5.915119 19 H 4.616547 3.887439 1.084008 2.486221 4.779168 11 12 13 14 15 11 H 0.000000 12 H 2.494651 0.000000 13 H 5.561180 3.696781 0.000000 14 H 6.025668 4.960204 2.184586 0.000000 15 S 5.687827 4.401622 2.479343 2.479260 0.000000 16 O 7.034126 5.512739 2.737879 2.737564 1.425720 17 O 5.358413 4.447828 3.678076 3.677756 1.423943 18 H 4.779145 2.486195 1.796574 3.741665 2.969117 19 H 5.915135 5.556021 3.741648 1.796586 2.968817 16 17 18 19 16 O 0.000000 17 O 2.567553 0.000000 18 H 3.575922 3.605059 0.000000 19 H 3.575233 3.604162 4.931047 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 -0.656159 0.730166 -0.645087 2 6 0 -0.656009 -0.729685 -0.645468 3 6 0 -1.801536 -1.413621 -0.059180 4 6 0 -2.852784 -0.724279 0.446257 5 6 0 -2.852929 0.723708 0.446660 6 6 0 -1.801826 1.413544 -0.058400 7 6 0 0.484976 1.413650 -0.990434 8 6 0 0.485327 -1.412728 -0.991134 9 1 0 -1.783691 -2.503367 -0.059656 10 1 0 -3.719481 -1.232317 0.867943 11 1 0 -3.719725 1.231336 0.868636 12 1 0 -1.784203 2.503293 -0.058276 13 1 0 1.177431 1.093021 -1.762989 14 1 0 1.177612 -1.091565 -1.763642 15 16 0 1.810833 0.000049 0.370401 16 8 0 3.125892 0.000022 -0.180322 17 8 0 1.421752 -0.000837 1.740156 18 1 0 0.601338 2.465923 -0.757537 19 1 0 0.601879 -2.465124 -0.758859 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053685 0.7011061 0.6546170 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.239960138942 1.379813084304 -1.219037015619 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 -1.239677580878 -1.378904080606 -1.219757682508 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 -3.404410292464 -2.671356655144 -0.111834386599 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 -5.390981244787 -1.368689042727 0.843304150360 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 -5.391254310610 1.367610471389 0.844065473532 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 -3.404958425047 2.671210681442 -0.110360540716 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 0.916472390632 2.671411095460 -1.871649519323 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 0.917135752575 -2.669669533085 -1.872971949414 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 -3.370687774176 -4.730677464807 -0.112734299766 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 -7.028800355782 -2.328741699416 1.640174372695 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 -7.029262328613 2.326888339212 1.641483288546 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 -3.371655296675 4.730537321092 -0.110125833392 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 2.225021517475 2.065510222189 -3.331566901872 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 2.225364802925 -2.062758476280 -3.332800163393 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 3.421978374086 0.000092906918 0.699957072351 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 5.907079755466 0.000042100978 -0.340758748690 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 2.686722527023 -0.001580905427 3.288418465479 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 1.136363404720 4.659918965207 -1.431537023852 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 1.137386881968 -4.658409408487 -1.434035509173 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 337.7114295114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_3\Ex_3_cheletropic_TS_opt.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) = 0.400174589396E-02 A.U. after 2 cycles NFock= 1 Conv=0.15D-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=5.80D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.02D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.79D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.38D-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=2.76D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.84D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=3.10D-08 Max=3.36D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.26D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09178 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10203 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29293 Alpha virt. eigenvalues -- 0.30122 0.30210 0.33741 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09178 -1.03167 -0.99733 1 1 C 1S 0.06066 0.41303 -0.05965 -0.25028 0.30069 2 1PX 0.02542 -0.02943 0.00349 -0.18558 -0.00030 3 1PY -0.01004 -0.06035 0.00581 0.02701 0.20440 4 1PZ 0.00349 0.03333 0.00415 0.06584 0.01904 5 2 C 1S 0.06068 0.41302 -0.05963 -0.25021 -0.30077 6 1PX 0.02543 -0.02945 0.00349 -0.18556 0.00023 7 1PY 0.01003 0.06034 -0.00582 -0.02713 0.20438 8 1PZ 0.00350 0.03336 0.00415 0.06583 -0.01893 9 3 C 1S 0.01806 0.32671 -0.04908 0.17468 -0.38233 10 1PX 0.00965 0.01726 0.00024 -0.15219 -0.03735 11 1PY 0.00713 0.11650 -0.01667 0.06352 -0.00332 12 1PZ -0.00276 -0.00811 0.00170 0.06944 0.01756 13 4 C 1S 0.00848 0.29615 -0.04791 0.38779 -0.17276 14 1PX 0.00569 0.09896 -0.01419 0.03797 -0.07634 15 1PY 0.00162 0.04479 -0.00725 0.06444 0.11989 16 1PZ -0.00227 -0.04781 0.00739 -0.01979 0.03670 17 5 C 1S 0.00847 0.29616 -0.04791 0.38776 0.17284 18 1PX 0.00569 0.09897 -0.01419 0.03797 0.07632 19 1PY -0.00161 -0.04474 0.00724 -0.06444 0.11992 20 1PZ -0.00227 -0.04784 0.00739 -0.01982 -0.03664 21 6 C 1S 0.01806 0.32672 -0.04909 0.17462 0.38236 22 1PX 0.00965 0.01729 0.00023 -0.15219 0.03732 23 1PY -0.00713 -0.11649 0.01667 -0.06359 -0.00331 24 1PZ -0.00276 -0.00818 0.00171 0.06941 -0.01754 25 7 C 1S 0.06746 0.19938 -0.05041 -0.31645 0.30269 26 1PX 0.00850 -0.08852 -0.00020 0.05477 -0.09978 27 1PY -0.02723 -0.06521 0.01343 0.07969 0.00183 28 1PZ 0.01846 0.02933 0.00668 -0.00867 0.03427 29 8 C 1S 0.06752 0.19935 -0.05040 -0.31636 -0.30274 30 1PX 0.00851 -0.08853 -0.00020 0.05477 0.09979 31 1PY 0.02723 0.06517 -0.01343 -0.07967 0.00185 32 1PZ 0.01850 0.02935 0.00668 -0.00870 -0.03427 33 9 H 1S 0.00608 0.09959 -0.01540 0.04586 -0.17473 34 10 H 1S 0.00150 0.08381 -0.01420 0.14412 -0.06973 35 11 H 1S 0.00150 0.08381 -0.01420 0.14411 0.06976 36 12 H 1S 0.00608 0.09960 -0.01541 0.04584 0.17474 37 13 H 1S 0.03843 0.06966 -0.03630 -0.14308 0.09383 38 14 H 1S 0.03845 0.06965 -0.03630 -0.14305 -0.09386 39 15 S 1S 0.63389 -0.02777 -0.00740 -0.02251 0.00001 40 1PX 0.15141 -0.12083 -0.30237 0.09622 0.00002 41 1PY -0.00018 0.00000 -0.00016 -0.00003 0.04854 42 1PZ 0.14322 0.00144 0.36660 0.07503 0.00005 43 1D 0 0.04151 0.00560 0.07700 0.00423 0.00000 44 1D+1 -0.07306 0.01518 0.00927 -0.01605 -0.00001 45 1D-1 -0.00007 0.00000 -0.00007 -0.00001 -0.00366 46 1D+2 0.05205 -0.01260 -0.04377 0.00717 0.00000 47 1D-2 0.00002 0.00000 0.00002 0.00000 -0.00448 48 16 O 1S 0.42852 -0.15844 -0.57013 0.08776 0.00002 49 1PX -0.22786 0.04867 0.17943 -0.00866 0.00000 50 1PY -0.00002 0.00000 -0.00002 0.00000 0.01146 51 1PZ 0.12371 -0.03187 -0.04353 0.03045 0.00001 52 17 O 1S 0.44561 0.02149 0.58786 0.06695 0.00004 53 1PX 0.09697 -0.01911 0.02877 0.02637 0.00001 54 1PY 0.00015 0.00000 0.00013 0.00001 0.01148 55 1PZ -0.24611 -0.00880 -0.18224 -0.00625 0.00000 56 18 H 1S 0.02307 0.06508 -0.01686 -0.10631 0.14077 57 19 H 1S 0.02309 0.06506 -0.01685 -0.10627 -0.14078 6 7 8 9 10 O O O O O Eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S 0.13117 -0.19808 0.20642 -0.21132 -0.02966 2 1PX 0.15858 0.21368 0.04187 0.13359 -0.03347 3 1PY 0.08671 0.07077 -0.31041 -0.12600 -0.04765 4 1PZ -0.05863 -0.08258 -0.03373 -0.06282 0.05922 5 2 C 1S -0.13122 -0.19806 0.20638 0.21136 -0.02942 6 1PX -0.15858 0.21371 0.04181 -0.13354 -0.03365 7 1PY 0.08661 -0.07069 0.31045 -0.12608 0.04747 8 1PZ 0.05867 -0.08262 -0.03357 0.06267 0.05933 9 3 C 1S 0.28200 -0.18682 -0.29079 0.12655 0.03970 10 1PX -0.16704 -0.14967 0.01804 0.26166 -0.01071 11 1PY 0.01295 -0.01757 0.19787 -0.01166 0.01228 12 1PZ 0.07694 0.07985 -0.01348 -0.13107 0.01548 13 4 C 1S 0.28039 0.29488 0.10221 -0.24442 -0.03398 14 1PX 0.06409 -0.15315 -0.10916 0.06752 0.05681 15 1PY -0.18571 0.11613 0.20259 0.15089 -0.03114 16 1PZ -0.03189 0.07642 0.05061 -0.03380 -0.02285 17 5 C 1S -0.28035 0.29490 0.10219 0.24446 -0.03370 18 1PX -0.06406 -0.15312 -0.10911 -0.06761 0.05672 19 1PY -0.18575 -0.11619 -0.20265 0.15080 0.03134 20 1PZ 0.03179 0.07635 0.05050 0.03391 -0.02279 21 6 C 1S -0.28202 -0.18680 -0.29078 -0.12661 0.03955 22 1PX 0.16701 -0.14969 0.01810 -0.26164 -0.01101 23 1PY 0.01303 0.01750 -0.19786 -0.01180 -0.01230 24 1PZ -0.07693 0.07987 -0.01360 0.13104 0.01563 25 7 C 1S 0.35980 0.28075 -0.16836 0.24344 -0.08818 26 1PX -0.03076 0.10643 -0.06144 0.20053 0.07007 27 1PY 0.00315 0.01007 -0.17415 0.06889 -0.05495 28 1PZ 0.00223 -0.04933 0.01177 -0.08763 0.04773 29 8 C 1S -0.35978 0.28080 -0.16837 -0.24335 -0.08850 30 1PX 0.03078 0.10641 -0.06146 -0.20061 0.06983 31 1PY 0.00315 -0.01001 0.17411 0.06874 0.05504 32 1PZ -0.00223 -0.04933 0.01186 0.08760 0.04789 33 9 H 1S 0.11675 -0.07304 -0.24978 0.06683 0.00927 34 10 H 1S 0.13798 0.18815 0.05356 -0.19398 -0.04010 35 11 H 1S -0.13795 0.18817 0.05354 0.19402 -0.03987 36 12 H 1S -0.11676 -0.07304 -0.24978 -0.06686 0.00918 37 13 H 1S 0.14829 0.19272 -0.08305 0.20666 -0.02075 38 14 H 1S -0.14828 0.19273 -0.08304 -0.20661 -0.02102 39 15 S 1S 0.00001 0.09481 -0.00701 -0.00030 0.50448 40 1PX 0.00002 -0.08007 -0.00408 0.00006 -0.06769 41 1PY 0.06997 0.00001 0.00001 0.09163 0.00012 42 1PZ 0.00005 -0.07205 0.00410 0.00009 -0.05753 43 1D 0 0.00000 0.00158 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29 8 C 1S 1.13337 30 1PX 1.05874 31 1PY 1.13178 32 1PZ 1.08885 33 9 H 1S 0.84451 34 10 H 1S 0.84978 35 11 H 1S 0.84977 36 12 H 1S 0.84452 37 13 H 1S 0.82431 38 14 H 1S 0.82429 39 15 S 1S 1.80176 40 1PX 0.81608 41 1PY 0.75528 42 1PZ 0.80754 43 1D 0 0.10732 44 1D+1 0.20228 45 1D-1 0.05505 46 1D+2 0.06773 47 1D-2 0.04652 48 16 O 1S 1.87419 49 1PX 1.51511 50 1PY 1.64441 51 1PZ 1.63916 52 17 O 1S 1.87481 53 1PX 1.66810 54 1PY 1.63619 55 1PZ 1.46483 56 18 H 1S 0.83412 57 19 H 1S 0.83410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948861 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948701 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172200 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125480 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125543 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172138 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 4.412569 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412743 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844508 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849775 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849771 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844519 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 0.824312 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824291 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659560 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672877 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643925 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834124 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 0.834103 Mulliken charges: 1 1 C 0.051139 2 C 0.051299 3 C -0.172200 4 C -0.125480 5 C -0.125543 6 C -0.172138 7 C -0.412569 8 C -0.412743 9 H 0.155492 10 H 0.150225 11 H 0.150229 12 H 0.155481 13 H 0.175688 14 H 0.175709 15 S 1.340440 16 O -0.672877 17 O -0.643925 18 H 0.165876 19 H 0.165897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051139 2 C 0.051299 3 C -0.016708 4 C 0.024745 5 C 0.024686 6 C -0.016658 7 C -0.071005 8 C -0.071137 15 S 1.340440 16 O -0.672877 17 O -0.643925 APT charges: 1 1 C -0.082178 2 C -0.081769 3 C -0.166540 4 C -0.161465 5 C -0.161671 6 C -0.166381 7 C -0.264448 8 C -0.264926 9 H 0.179009 10 H 0.190461 11 H 0.190466 12 H 0.179001 13 H 0.123232 14 H 0.123278 15 S 1.671587 16 O -0.955910 17 O -0.792358 18 H 0.220258 19 H 0.220293 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082178 2 C -0.081769 3 C 0.012470 4 C 0.028996 5 C 0.028795 6 C 0.012620 7 C 0.079043 8 C 0.078644 15 S 1.671587 16 O -0.955910 17 O -0.792358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2220 Y= 0.0027 Z= -1.9532 Tot= 3.7678 N-N= 3.377114295114D+02 E-N=-6.035217758582D+02 KE=-3.434123765050D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179093 -0.911277 2 O -1.109519 -1.101009 3 O -1.091782 -0.871274 4 O -1.031675 -1.024896 5 O -0.997329 -1.002863 6 O -0.910146 -0.910251 7 O -0.858973 -0.859477 8 O -0.782178 -0.777057 9 O -0.736734 -0.735604 10 O -0.731253 -0.607867 11 O -0.640870 -0.624414 12 O -0.619888 -0.575840 13 O -0.601199 -0.606865 14 O -0.554958 -0.472072 15 O -0.552542 -0.403011 16 O -0.541594 -0.426798 17 O -0.537174 -0.519988 18 O -0.532718 -0.426764 19 O -0.521927 -0.533833 20 O -0.512254 -0.481292 21 O -0.481913 -0.442142 22 O -0.466791 -0.448290 23 O -0.443617 -0.438849 24 O -0.435141 -0.269251 25 O -0.431657 -0.268671 26 O -0.415215 -0.381812 27 O -0.398899 -0.404878 28 O -0.329454 -0.292916 29 O -0.329427 -0.351360 30 V -0.054839 -0.293505 31 V -0.015587 -0.176838 32 V 0.016251 -0.263519 33 V 0.027784 -0.230584 34 V 0.046748 -0.097466 35 V 0.082053 -0.238587 36 V 0.102035 -0.037342 37 V 0.130768 -0.214235 38 V 0.134066 -0.206935 39 V 0.148558 -0.229272 40 V 0.159656 -0.195999 41 V 0.169938 -0.217924 42 V 0.175801 -0.197583 43 V 0.183567 -0.207585 44 V 0.196614 -0.235343 45 V 0.197518 -0.222737 46 V 0.201911 -0.240601 47 V 0.204242 -0.244159 48 V 0.208171 -0.268414 49 V 0.213879 -0.230424 50 V 0.215102 -0.230318 51 V 0.215318 -0.232413 52 V 0.220597 -0.224923 53 V 0.289526 -0.077379 54 V 0.292933 -0.123732 55 V 0.301220 -0.085607 56 V 0.302103 -0.106763 57 V 0.337414 -0.036232 Total kinetic energy from orbitals=-3.434123765050D+01 Exact polarizability: 160.791 -0.002 107.369 -19.755 -0.002 61.758 Approx polarizability: 131.076 0.010 83.334 -27.278 -0.004 56.602 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 --- -486.6933 -1.4801 -1.3164 -0.0181 0.1061 0.8440 Low frequencies --- 1.9221 73.6409 77.7599 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.1994518 77.6454072 29.4683170 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 -- -486.6933 73.6409 77.7598 Red. masses -- 5.9712 7.6303 6.2044 Frc consts -- 0.8333 0.0244 0.0221 IR Inten -- 10.2144 3.4678 1.5944 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 -0.06 0.04 -0.12 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 0.08 0.00 -0.01 0.20 0.05 0.39 10 1 0.01 -0.01 -0.01 0.26 0.00 0.35 0.13 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 0.00 -0.20 0.05 -0.39 13 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 0.04 0.04 0.04 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 0.02 0.00 0.25 0.00 0.16 0.00 17 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 -0.42 0.00 18 1 0.27 -0.20 0.38 0.05 -0.01 -0.17 -0.10 0.08 -0.10 19 1 0.27 0.20 0.38 0.04 0.01 -0.17 0.10 0.08 0.10 4 5 6 A A A Frequencies -- 97.9607 149.9345 165.3748 Red. masses -- 6.5291 10.1526 4.0961 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4843 4.9949 16.4872 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 -- 227.6326 241.4670 287.6693 Red. masses -- 5.2885 13.2203 3.8464 Frc consts -- 0.1615 0.4542 0.1875 IR Inten -- 5.2456 83.8462 24.9287 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 0.04 -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 0.38 -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 -- 366.2185 410.2079 442.5128 Red. masses -- 3.6334 2.5421 2.6364 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4945 0.5064 0.9935 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 -0.09 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 -- 449.2691 486.3384 558.3620 Red. masses -- 2.9831 4.8321 6.7789 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.0996 0.3616 1.1518 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 -0.05 -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 -- 708.2444 729.4436 741.3333 Red. masses -- 3.1355 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0287 3.3439 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 0.31 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 -0.18 -0.10 -0.38 -0.22 -0.13 -0.45 19 20 21 A A A Frequencies -- 813.0163 820.6264 859.5253 Red. masses -- 1.2593 5.6164 2.7380 Frc consts -- 0.4904 2.2284 1.1918 IR Inten -- 73.9855 2.3836 6.3410 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 -- 894.3085 944.5250 955.8786 Red. masses -- 1.4650 1.5138 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1312 5.6579 7.1864 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 0.02 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 -- 956.6610 976.2002 985.6476 Red. masses -- 1.6689 2.9032 1.6946 Frc consts -- 0.8999 1.6301 0.9700 IR Inten -- 21.3648 194.8972 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 -0.31 0.15 0.01 0.33 13 1 -0.03 0.22 -0.16 -0.25 -0.06 -0.17 0.02 0.07 -0.03 14 1 -0.04 -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 -0.08 -0.02 -0.15 -0.39 0.06 0.00 -0.02 28 29 30 A A A Frequencies -- 1025.1375 1049.1227 1103.5086 Red. masses -- 1.7313 1.1966 1.8018 Frc consts -- 1.0720 0.7760 1.2927 IR Inten -- 38.3733 2.1891 3.3076 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 0.00 0.00 0.00 0.08 -0.15 -0.04 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 -0.36 0.29 -0.11 0.31 -0.04 -0.01 0.03 19 1 -0.25 -0.14 -0.35 -0.29 -0.11 -0.31 -0.04 0.01 0.03 31 32 33 A A A Frequencies -- 1165.0136 1193.3591 1223.1719 Red. masses -- 1.3488 1.0583 17.7508 Frc consts -- 1.0786 0.8880 15.6474 IR Inten -- 11.2429 1.5618 220.8336 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 -0.05 -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 -- 1268.8107 1304.7003 1314.1150 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4138 56.0356 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 -- 1354.7661 1381.9398 1449.3024 Red. masses -- 2.0053 1.9508 6.6475 Frc consts -- 2.1685 2.1951 8.2267 IR Inten -- 0.1100 1.9034 28.9176 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 -- 1532.4166 1640.6425 1652.0149 Red. masses -- 7.0148 9.5786 9.8627 Frc consts -- 9.7055 15.1909 15.8590 IR Inten -- 73.3525 3.5690 2.3317 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 -0.07 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 0.09 -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 0.07 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 -- 1729.2904 2698.7305 2702.1313 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8928 4.6943 4.7117 IR Inten -- 0.4878 17.2456 90.0436 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 -0.03 0.00 13 1 -0.01 0.00 -0.02 0.39 -0.15 -0.42 -0.39 0.14 0.42 14 1 0.01 0.00 0.02 -0.39 -0.15 0.43 -0.38 -0.14 0.41 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 -0.06 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 -- 2744.0347 2748.4189 2753.7104 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4737 53.1574 58.9861 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 -- 2761.0164 2761.6558 2770.5885 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8336 4.7838 IR Inten -- 421.0350 249.3700 21.1454 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 -0.16 0.00 -0.01 -0.35 0.00 0.00 0.20 0.00 13 1 -0.23 0.11 0.25 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 -0.55 -0.12 0.03 0.23 0.05 0.06 0.52 0.12 19 1 0.07 -0.56 0.12 0.03 -0.22 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 -- 899.954922574.134392756.94211 X 0.99977 0.00001 -0.02125 Y -0.00001 1.00000 0.00008 Z 0.02125 -0.00008 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): 2.00537 0.70111 0.65462 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.9 (Joules/Mol) 82.55399 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.95 111.88 140.94 215.72 237.94 (Kelvin) 327.51 347.42 413.89 526.91 590.20 636.68 646.40 699.73 803.36 1019.00 1049.51 1066.61 1169.75 1180.70 1236.66 1286.71 1358.96 1375.29 1376.42 1404.53 1418.13 1474.94 1509.45 1587.70 1676.19 1716.98 1759.87 1825.53 1877.17 1890.72 1949.20 1988.30 2085.22 2204.80 2360.52 2376.88 2488.06 3882.87 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= 0.141998 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.777 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.276 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 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 0.188496D-43 -43.724698 -100.679839 Total V=0 0.613373D+17 16.787725 38.655165 Vib (Bot) 0.243389D-57 -57.613699 -132.660444 Vib (Bot) 1 0.279924D+01 0.447040 1.029348 Vib (Bot) 2 0.264936D+01 0.423141 0.974319 Vib (Bot) 3 0.209582D+01 0.321354 0.739944 Vib (Bot) 4 0.135241D+01 0.131108 0.301888 Vib (Bot) 5 0.122042D+01 0.086509 0.199193 Vib (Bot) 6 0.866139D+00 -0.062412 -0.143710 Vib (Bot) 7 0.811496D+00 -0.090714 -0.208876 Vib (Bot) 8 0.665610D+00 -0.176780 -0.407051 Vib (Bot) 9 0.498411D+00 -0.302412 -0.696330 Vib (Bot) 10 0.431232D+00 -0.365289 -0.841110 Vib (Bot) 11 0.389875D+00 -0.409074 -0.941928 Vib (Bot) 12 0.381929D+00 -0.418017 -0.962520 Vib (Bot) 13 0.342015D+00 -0.465955 -1.072901 Vib (Bot) 14 0.278798D+00 -0.554710 -1.277267 Vib (V=0) 0.791999D+03 2.898725 6.674560 Vib (V=0) 1 0.334354D+01 0.524207 1.207032 Vib (V=0) 2 0.319613D+01 0.504625 1.161941 Vib (V=0) 3 0.265464D+01 0.424005 0.976307 Vib (V=0) 4 0.194188D+01 0.288222 0.663656 Vib (V=0) 5 0.181887D+01 0.259802 0.598216 Vib (V=0) 6 0.150010D+01 0.176120 0.405531 Vib (V=0) 7 0.145317D+01 0.162315 0.373745 Vib (V=0) 8 0.133249D+01 0.124663 0.287048 Vib (V=0) 9 0.120598D+01 0.081342 0.187296 Vib (V=0) 10 0.116027D+01 0.064560 0.148656 Vib (V=0) 11 0.113404D+01 0.054627 0.125784 Vib (V=0) 12 0.112918D+01 0.052764 0.121493 Vib (V=0) 13 0.110578D+01 0.043670 0.100555 Vib (V=0) 14 0.107248D+01 0.030387 0.069970 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 0.000013608 -0.000011971 -0.000007223 2 6 -0.000003871 0.000004289 -0.000002663 3 6 -0.000002362 -0.000000009 0.000000642 4 6 0.000001128 0.000003015 -0.000000140 5 6 0.000002806 -0.000002707 -0.000000598 6 6 -0.000003441 -0.000000207 0.000001974 7 6 -0.000019665 0.000008516 -0.000001387 8 6 -0.000002284 -0.000000574 0.000008300 9 1 -0.000000273 0.000000065 -0.000000270 10 1 0.000000083 -0.000000033 -0.000000138 11 1 -0.000000282 -0.000000175 0.000000006 12 1 0.000000096 -0.000000048 -0.000000179 13 1 -0.000000264 -0.000001205 0.000003638 14 1 0.000001760 -0.000001737 -0.000000532 15 16 0.000005761 -0.000014063 -0.000010024 16 8 0.000005605 0.000005784 0.000002117 17 8 -0.000002552 0.000006687 0.000003734 18 1 0.000002821 0.000003072 0.000002533 19 1 0.000001327 0.000001302 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019665 RMS 0.000005163 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013845 RMS 0.000002380 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04102 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01807 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04570 0.06616 0.07902 0.10307 Eigenvalues --- 0.10513 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15918 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30573 0.35678 0.38931 0.42780 Eigenvalues --- 0.49747 0.52277 0.55780 0.59526 0.63732 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 0.52916 0.52916 0.29144 -0.29140 0.24289 D12 R19 R20 A29 R5 1 -0.24288 0.11448 0.11443 -0.10811 -0.09884 Angle between quadratic step and forces= 52.81 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012640 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 0.00000 0.00000 -0.00002 -0.00002 2.75870 R2 2.75392 0.00000 0.00000 -0.00002 -0.00002 2.75391 R3 2.59698 0.00001 0.00000 0.00004 0.00004 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59704 0.00000 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 2.73630 0.00000 0.00000 -0.00001 -0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00001 0.00001 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 2.05202 0.00000 0.00000 0.00002 0.00002 2.05203 R14 4.47512 0.00000 0.00000 -0.00028 -0.00028 4.47484 R15 2.04847 0.00000 0.00000 0.00001 0.00001 2.04847 R16 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05203 R17 4.47458 0.00000 0.00000 0.00026 0.00026 4.47484 R18 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R19 4.68528 0.00000 0.00000 -0.00001 -0.00001 4.68526 R20 4.68512 0.00000 0.00000 0.00014 0.00014 4.68526 R21 2.69422 0.00000 0.00000 -0.00001 -0.00001 2.69421 R22 2.69086 0.00000 0.00000 -0.00002 -0.00002 2.69085 A1 2.05909 0.00000 0.00000 0.00001 0.00001 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 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05910 A5 2.09112 0.00000 0.00000 0.00002 0.00002 2.09115 A6 2.11852 0.00000 0.00000 -0.00001 -0.00001 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 2.05567 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 0.00001 0.00001 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16693 0.00000 0.00000 -0.00003 -0.00003 2.16689 A20 1.59441 0.00000 0.00000 -0.00001 -0.00001 1.59440 A21 2.11523 0.00000 0.00000 -0.00002 -0.00002 2.11521 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97784 0.00000 0.00000 0.00005 0.00005 1.97789 A24 2.16687 0.00000 0.00000 0.00003 0.00003 2.16689 A25 1.59453 0.00000 0.00000 -0.00013 -0.00013 1.59440 A26 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A27 1.95091 0.00000 0.00000 0.00001 0.00001 1.95092 A28 1.97779 0.00000 0.00000 0.00009 0.00009 1.97789 A29 1.27899 0.00000 0.00000 0.00001 0.00001 1.27900 A30 1.18661 0.00000 0.00000 0.00000 0.00000 1.18662 A31 1.86968 -0.00001 0.00000 -0.00028 -0.00028 1.86940 A32 1.98250 0.00000 0.00000 -0.00008 -0.00008 1.98242 A33 1.18665 0.00000 0.00000 -0.00003 -0.00003 1.18662 A34 1.86944 0.00000 0.00000 -0.00003 -0.00003 1.86940 A35 1.98209 0.00000 0.00000 0.00032 0.00032 1.98242 A36 0.91246 0.00000 0.00000 -0.00003 -0.00003 0.91243 A37 1.47392 0.00000 0.00000 -0.00026 -0.00026 1.47366 A38 2.43133 0.00000 0.00000 -0.00008 -0.00008 2.43125 A39 1.47373 0.00000 0.00000 -0.00007 -0.00007 1.47366 A40 2.43095 0.00000 0.00000 0.00031 0.00031 2.43125 A41 2.24415 0.00000 0.00000 0.00004 0.00004 2.24419 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D2 -2.96237 0.00000 0.00000 -0.00007 -0.00007 -2.96244 D3 2.96245 0.00000 0.00000 0.00000 0.00000 2.96244 D4 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D5 -0.02535 0.00000 0.00000 0.00000 0.00000 -0.02534 D6 3.13341 0.00000 0.00000 0.00000 0.00000 3.13341 D7 -2.98481 0.00000 0.00000 -0.00002 -0.00002 -2.98483 D8 0.17394 0.00000 0.00000 -0.00003 -0.00003 0.17392 D9 0.64284 0.00000 0.00000 0.00006 0.00006 0.64290 D10 -0.79314 0.00000 0.00000 -0.00008 -0.00008 -0.79322 D11 -2.86144 0.00000 0.00000 -0.00013 -0.00013 -2.86157 D12 -2.68417 0.00000 0.00000 0.00009 0.00009 -2.68408 D13 2.16303 0.00000 0.00000 -0.00005 -0.00005 2.16298 D14 0.09473 0.00000 0.00000 -0.00010 -0.00010 0.09463 D15 0.02531 0.00000 0.00000 0.00004 0.00004 0.02534 D16 -3.13344 0.00000 0.00000 0.00003 0.00003 -3.13341 D17 2.98475 0.00000 0.00000 0.00008 0.00008 2.98483 D18 -0.17400 0.00000 0.00000 0.00008 0.00008 -0.17392 D19 -0.64306 0.00000 0.00000 0.00016 0.00016 -0.64290 D20 0.79321 0.00000 0.00000 0.00001 0.00001 0.79322 D21 2.86154 0.00000 0.00000 0.00004 0.00004 2.86157 D22 2.68397 0.00000 0.00000 0.00011 0.00011 2.68408 D23 -2.16294 0.00000 0.00000 -0.00003 -0.00003 -2.16298 D24 -0.09462 0.00000 0.00000 -0.00001 -0.00001 -0.09463 D25 -0.02598 0.00000 0.00000 -0.00002 -0.00002 -0.02600 D26 3.12069 0.00000 0.00000 -0.00001 -0.00001 3.12068 D27 3.13350 0.00000 0.00000 -0.00001 -0.00001 3.13348 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D31 3.13671 0.00000 0.00000 -0.00002 -0.00002 3.13670 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D33 0.02599 0.00000 0.00000 0.00001 0.00001 0.02600 D34 -3.13351 0.00000 0.00000 0.00002 0.00002 -3.13348 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00301 0.00000 0.00000 0.00001 0.00001 0.00302 D37 0.87968 0.00000 0.00000 0.00005 0.00005 0.87973 D38 1.34677 0.00000 0.00000 0.00003 0.00003 1.34680 D39 2.68143 0.00000 0.00000 0.00009 0.00009 2.68151 D40 -1.02143 0.00000 0.00000 -0.00032 -0.00032 -1.02176 D41 3.06229 0.00000 0.00000 0.00004 0.00004 3.06233 D42 -2.75380 0.00000 0.00000 0.00002 0.00002 -2.75379 D43 -1.41915 0.00000 0.00000 0.00008 0.00008 -1.41907 D44 1.16118 0.00000 0.00000 -0.00033 -0.00033 1.16084 D45 -0.87967 0.00000 0.00000 -0.00006 -0.00006 -0.87973 D46 -1.34673 0.00000 0.00000 -0.00007 -0.00007 -1.34680 D47 -2.68174 0.00000 0.00000 0.00023 0.00023 -2.68151 D48 1.02196 0.00000 0.00000 -0.00020 -0.00020 1.02176 D49 -3.06231 0.00000 0.00000 -0.00002 -0.00002 -3.06233 D50 2.75381 0.00000 0.00000 -0.00003 -0.00003 2.75379 D51 1.41880 0.00000 0.00000 0.00027 0.00027 1.41907 D52 -1.16069 0.00000 0.00000 -0.00016 -0.00016 -1.16084 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000821 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-8.137610D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -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) 2.3678 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(13,15) 2.4793 -DE/DX = 0.0 ! ! R20 R(14,15) 2.4793 -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) 117.9769 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8146 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9779 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8126 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3824 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4121 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1426 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4377 -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) 120.5944 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7814 -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) 117.1424 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4378 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1559 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.353 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.1936 -DE/DX = 0.0 ! ! A22 A(13,7,18) 111.7793 -DE/DX = 0.0 ! ! A23 A(15,7,18) 113.3217 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1522 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3598 -DE/DX = 0.0 ! ! A26 A(2,8,19) 121.1928 -DE/DX = 0.0 ! ! A27 A(14,8,19) 111.7787 -DE/DX = 0.0 ! ! A28 A(15,8,19) 113.3192 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2806 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.988 -DE/DX = 0.0 ! ! A31 A(7,15,16) 107.125 -DE/DX = 0.0 ! ! A32 A(7,15,17) 113.5887 -DE/DX = 0.0 ! ! A33 A(8,15,13) 67.9901 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.1108 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.5656 -DE/DX = 0.0 ! ! A36 A(13,15,14) 52.2798 -DE/DX = 0.0 ! ! A37 A(13,15,16) 84.4492 -DE/DX = 0.0 ! ! A38 A(13,15,17) 139.3049 -DE/DX = 0.0 ! ! A39 A(14,15,16) 84.4384 -DE/DX = 0.0 ! ! A40 A(14,15,17) 139.283 -DE/DX = 0.0 ! ! A41 A(16,15,17) 128.5803 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0016 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7313 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7356 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0026 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4523 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.531 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.017 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9663 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8322 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4437 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9486 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7916 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9325 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.4276 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.45 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5327 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0134 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9693 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8445 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4476 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9539 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7803 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9275 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.4212 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4888 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8022 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5362 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1728 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0005 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7195 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7204 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0004 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4889 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5366 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.802 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1724 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4019 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.1643 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) 153.6346 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) -58.5239 -DE/DX = 0.0 ! ! D41 D(18,7,15,8) 175.4563 -DE/DX = 0.0 ! ! D42 D(18,7,15,14) -157.7814 -DE/DX = 0.0 ! ! D43 D(18,7,15,16) -81.3111 -DE/DX = 0.0 ! ! D44 D(18,7,15,17) 66.5305 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.4013 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -77.1618 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -153.6526 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 58.5539 -DE/DX = 0.0 ! ! D49 D(19,8,15,7) -175.4576 -DE/DX = 0.0 ! ! D50 D(19,8,15,13) 157.7819 -DE/DX = 0.0 ! ! D51 D(19,8,15,16) 81.2911 -DE/DX = 0.0 ! ! D52 D(19,8,15,17) -66.5024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RPM6|ZDO|C8H8O2S1|TFI15|07-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,0.6668008237,0.7663241829,0.6091868085|C,0.64 63199227,-0.6909965942,0.6926110357|C,1.7783065236,-1.4234190018,0.139 5298977|C,2.8356880579,-0.7789815009,-0.4104033939|C,2.8559985584,0.66 64955774,-0.4931742573|C,1.8179703181,1.3988449036,-0.0220718527|C,-0. 4623940412,1.4845478357,0.9217222605|C,-0.502108377,-1.336934368,1.083 1996179|H,1.745287791,-2.5110122915,0.2020985141|H,3.6924159588,-1.322 4761817,-0.8075369269|H,3.7269714734,1.1369056986,-0.9483731617|H,1.81 55271943,2.4869678352,-0.084083063|H,-1.1541219538,1.2182375473,1.7152 766282|H,-1.1847278656,-0.9625588915,1.8401979518|S,-1.8167841079,0.01 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A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 22:44:55 2018.