Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8748. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_c alc.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; ------------- chelo_ts_calc ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.85504 -0.74962 0.42234 C 1.79026 -1.41577 -0.09058 C 0.6528 -0.7051 -0.65263 C 0.6678 0.74934 -0.6188 C 1.82172 1.40803 -0.02546 C 2.87102 0.69558 0.45555 H -0.63626 -2.42022 -0.78196 H 3.71842 -1.27828 0.82489 H 1.76008 -2.50494 -0.11421 C -0.50708 -1.36698 -1.00429 C -0.47286 1.45349 -0.94155 H 1.81584 2.49753 0.00036 H 3.7458 1.18584 0.88148 H -0.58215 2.49631 -0.66838 S -1.81394 -0.00826 0.36016 O -1.43766 -0.06052 1.73306 O -3.13063 0.01192 -0.18754 H -1.15624 1.16884 -1.73516 H -1.16841 -1.0382 -1.80124 Add virtual bond connecting atoms S15 and C10 Dist= 4.40D+00. Add virtual bond connecting atoms S15 and C11 Dist= 4.48D+00. Add virtual bond connecting atoms S15 and H19 Dist= 4.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3567 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4457 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4542 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4549 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.381 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4551 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3788 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3565 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0842 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.3272 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0865 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0835 calculate D2E/DX2 analytically ! ! R17 R(11,15) 2.3727 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0853 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4245 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4262 calculate D2E/DX2 analytically ! ! R21 R(15,19) 2.4797 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5449 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5602 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.8941 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.3359 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3754 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.2802 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1301 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.4099 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.5849 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0458 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.7724 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3523 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.35 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.2527 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3886 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5544 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8851 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5597 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 120.8947 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 92.4374 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 123.5704 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 112.3368 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 111.8298 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 121.0603 calculate D2E/DX2 analytically ! ! A25 A(4,11,15) 91.4065 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 123.9274 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 113.4283 calculate D2E/DX2 analytically ! ! A28 A(14,11,18) 111.9172 calculate D2E/DX2 analytically ! ! A29 A(15,11,18) 83.3206 calculate D2E/DX2 analytically ! ! A30 A(10,15,11) 73.7773 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 113.286 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 107.5507 calculate D2E/DX2 analytically ! ! A33 A(11,15,16) 113.7068 calculate D2E/DX2 analytically ! ! A34 A(11,15,17) 107.6029 calculate D2E/DX2 analytically ! ! A35 A(11,15,19) 68.3186 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 127.9154 calculate D2E/DX2 analytically ! ! A37 A(16,15,19) 139.1174 calculate D2E/DX2 analytically ! ! A38 A(17,15,19) 84.9219 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.644 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.4459 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.6709 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.2391 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0054 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7015 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.6909 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0052 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.643 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -170.8872 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4039 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 10.1598 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0691 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -169.6466 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 169.5155 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2002 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 5.9636 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 123.9175 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -150.5544 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -163.1272 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -45.1732 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 40.3549 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.539 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.5189 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 171.084 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -9.9739 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 162.9159 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 44.2908 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) -38.6032 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) -6.4516 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -125.0768 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) 152.0292 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.6157 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 178.6995 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.486 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1988 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,11) 49.8611 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,16) -59.4466 calculate D2E/DX2 analytically ! ! D39 D(3,10,15,17) 153.6481 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,11) 174.8282 calculate D2E/DX2 analytically ! ! D41 D(7,10,15,16) 65.5205 calculate D2E/DX2 analytically ! ! D42 D(7,10,15,17) -81.3848 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,10) -49.8724 calculate D2E/DX2 analytically ! ! D44 D(4,11,15,16) 58.9052 calculate D2E/DX2 analytically ! ! D45 D(4,11,15,17) -153.5919 calculate D2E/DX2 analytically ! ! D46 D(4,11,15,19) -76.6577 calculate D2E/DX2 analytically ! ! D47 D(14,11,15,10) -174.8395 calculate D2E/DX2 analytically ! ! D48 D(14,11,15,16) -66.0619 calculate D2E/DX2 analytically ! ! D49 D(14,11,15,17) 81.441 calculate D2E/DX2 analytically ! ! D50 D(14,11,15,19) 158.3752 calculate D2E/DX2 analytically ! ! D51 D(18,11,15,10) 74.1316 calculate D2E/DX2 analytically ! ! D52 D(18,11,15,16) -177.0908 calculate D2E/DX2 analytically ! ! D53 D(18,11,15,17) -29.5879 calculate D2E/DX2 analytically ! ! D54 D(18,11,15,19) 47.3463 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 2.855042 -0.749616 0.422341 2 6 0 1.790264 -1.415765 -0.090583 3 6 0 0.652797 -0.705103 -0.652629 4 6 0 0.667802 0.749344 -0.618797 5 6 0 1.821715 1.408034 -0.025463 6 6 0 2.871023 0.695582 0.455552 7 1 0 -0.636256 -2.420218 -0.781959 8 1 0 3.718418 -1.278276 0.824887 9 1 0 1.760075 -2.504938 -0.114205 10 6 0 -0.507079 -1.366975 -1.004289 11 6 0 -0.472858 1.453494 -0.941545 12 1 0 1.815835 2.497531 0.000364 13 1 0 3.745797 1.185844 0.881479 14 1 0 -0.582151 2.496309 -0.668376 15 16 0 -1.813935 -0.008255 0.360157 16 8 0 -1.437661 -0.060522 1.733058 17 8 0 -3.130631 0.011922 -0.187538 18 1 0 -1.156239 1.168843 -1.735155 19 1 0 -1.168405 -1.038197 -1.801238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356686 0.000000 3 C 2.451005 1.454224 0.000000 4 C 2.848661 2.495321 1.454918 0.000000 5 C 2.433875 2.824725 2.495006 1.455140 0.000000 6 C 1.445668 2.433945 2.847896 2.451795 1.356470 7 H 4.053444 2.715681 2.149419 3.431226 4.611878 8 H 1.089469 2.138870 3.451031 3.937223 3.396592 9 H 2.137286 1.089847 2.180681 3.469586 3.914464 10 C 3.704087 2.472857 1.380960 2.451072 3.752607 11 C 4.217677 3.752133 2.451553 1.378803 2.471101 12 H 3.435401 3.914436 3.469283 2.181169 1.089819 13 H 2.179509 3.396672 3.936473 3.451871 2.138692 14 H 4.851803 4.611564 3.431382 2.148657 2.715926 15 S 4.727878 3.895446 2.756102 2.773324 3.920782 16 O 4.540939 3.947385 3.236820 3.258846 3.984041 17 O 6.064666 5.124734 3.878758 3.893311 5.147925 18 H 4.942231 4.250494 2.820664 2.179303 3.442161 19 H 4.606051 3.438404 2.178768 2.822255 4.251851 6 7 8 9 10 6 C 0.000000 7 H 4.851871 0.000000 8 H 2.179588 4.780081 0.000000 9 H 3.435427 2.489071 2.494334 0.000000 10 C 4.218631 1.084176 4.605277 2.688345 0.000000 11 C 3.702411 3.880440 5.305624 4.619488 2.821374 12 H 2.137203 5.550589 4.307712 5.004091 4.619487 13 H 1.089495 5.913806 2.464922 4.307708 5.306596 14 H 4.053424 4.918136 5.913731 5.550279 3.878587 15 S 4.738493 2.917006 5.695249 4.385430 2.327167 16 O 4.557244 3.540583 5.375207 4.428664 3.172676 17 O 6.074603 3.534197 7.042662 5.500815 3.074323 18 H 4.608906 3.749710 6.025321 4.962765 2.717710 19 H 4.941262 1.797803 5.552946 3.684210 1.086543 11 12 13 14 15 11 C 0.000000 12 H 2.686135 0.000000 13 H 4.603488 2.494322 0.000000 14 H 1.083526 2.489488 4.780220 0.000000 15 S 2.372683 4.425341 5.710365 2.974561 0.000000 16 O 3.221272 4.486769 5.398782 3.610563 1.424490 17 O 3.116154 5.539051 7.057347 3.591397 1.426207 18 H 1.085289 3.689263 5.556709 1.797153 2.491677 19 H 2.726056 4.965162 6.024343 3.757633 2.479741 16 17 18 19 16 O 0.000000 17 O 2.561266 0.000000 18 H 3.690398 2.762573 0.000000 19 H 3.676900 2.749020 2.208063 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.855042 -0.749616 0.422341 2 6 0 1.790264 -1.415765 -0.090583 3 6 0 0.652797 -0.705103 -0.652629 4 6 0 0.667802 0.749344 -0.618797 5 6 0 1.821715 1.408034 -0.025463 6 6 0 2.871023 0.695582 0.455552 7 1 0 -0.636256 -2.420218 -0.781959 8 1 0 3.718418 -1.278276 0.824887 9 1 0 1.760075 -2.504938 -0.114205 10 6 0 -0.507079 -1.366975 -1.004289 11 6 0 -0.472858 1.453494 -0.941545 12 1 0 1.815835 2.497531 0.000364 13 1 0 3.745797 1.185844 0.881479 14 1 0 -0.582151 2.496309 -0.668376 15 16 0 -1.813935 -0.008255 0.360157 16 8 0 -1.437661 -0.060522 1.733058 17 8 0 -3.130631 0.011922 -0.187538 18 1 0 -1.156239 1.168843 -1.735155 19 1 0 -1.168405 -1.038197 -1.801238 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0235393 0.6993329 0.6517449 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.395247245928 -1.416568425559 0.798109017957 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 3.383108494639 -2.675407696810 -0.171176869028 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.233607314333 -1.332451247976 -1.233289883112 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.261962521700 1.416055258195 -1.169356668584 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.442542012527 2.660799070388 -0.048117903254 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.425446826848 1.314460003700 0.860868712556 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.202349669302 -4.573549002484 -1.477688163878 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.026791484071 -2.415590963867 1.558810713845 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.326059652204 -4.733646380909 -0.215815979739 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.958240613133 -2.583208169270 -1.897830975002 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.893572553552 2.746705810159 -1.779261998520 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.431430323045 4.719650022450 0.000688053580 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 7.078530070099 2.240920997208 1.665754095157 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.100106487337 4.717340557411 -1.263047400526 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 -3.427840672738 -0.015599597731 0.680598288109 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 -2.716785857024 -0.114369879044 3.275005185674 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 -5.916035514852 0.022529285816 -0.354395266242 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 -2.184975461890 2.208793314095 -3.278967554840 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -2.207965667812 -1.961907851344 -3.403846326879 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 337.7432452311 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) = 0.389020760684E-02 A.U. after 22 cycles NFock= 21 Conv=0.77D-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=1.49D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.71D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.67D-03 Max=2.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.43D-04 Max=5.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.09D-04 Max=9.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.32D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.88D-06 Max=7.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.32D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.67D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.88D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.26D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=5.02D-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 -- -1.18007 -1.10974 -1.09152 -1.03101 -0.99621 Alpha occ. eigenvalues -- -0.90886 -0.85967 -0.78236 -0.73691 -0.73171 Alpha occ. eigenvalues -- -0.64043 -0.61917 -0.60009 -0.55649 -0.55278 Alpha occ. eigenvalues -- -0.54168 -0.53670 -0.53288 -0.52267 -0.51323 Alpha occ. eigenvalues -- -0.48167 -0.46678 -0.44413 -0.43652 -0.43279 Alpha occ. eigenvalues -- -0.41544 -0.39710 -0.33119 -0.32729 Alpha virt. eigenvalues -- -0.05624 -0.01566 0.01544 0.02801 0.04896 Alpha virt. eigenvalues -- 0.08250 0.10117 0.13196 0.13476 0.15031 Alpha virt. eigenvalues -- 0.16063 0.16937 0.17487 0.18341 0.19648 Alpha virt. eigenvalues -- 0.19752 0.20167 0.20446 0.20824 0.21411 Alpha virt. eigenvalues -- 0.21538 0.21569 0.22066 0.28732 0.28986 Alpha virt. eigenvalues -- 0.29854 0.29937 0.33477 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18007 -1.10974 -1.09152 -1.03101 -0.99621 1 1 C 1S 0.00833 0.29645 -0.05094 0.38658 0.17523 2 1PX -0.00567 -0.09899 0.01488 -0.03656 -0.07816 3 1PY 0.00169 0.04757 -0.00827 0.06612 -0.11862 4 1PZ -0.00217 -0.04604 0.00744 -0.01752 -0.03889 5 2 C 1S 0.01819 0.32711 -0.05131 0.17183 0.38464 6 1PX -0.00985 -0.01624 -0.00101 0.15355 -0.03631 7 1PY 0.00727 0.11760 -0.01774 0.05942 0.00424 8 1PZ -0.00259 -0.00557 0.00113 0.06966 -0.01679 9 3 C 1S 0.06135 0.41310 -0.06035 -0.25225 0.29719 10 1PX -0.02608 0.03183 -0.00519 0.18585 0.00048 11 1PY 0.00986 0.06063 -0.00674 -0.03156 -0.20500 12 1PZ 0.00396 0.03566 0.00355 0.06343 0.01560 13 4 C 1S 0.05974 0.41267 -0.06151 -0.25038 -0.30126 14 1PX -0.02507 0.03066 -0.00481 0.18563 -0.00361 15 1PY -0.01057 -0.06311 0.00593 0.02588 -0.20365 16 1PZ 0.00319 0.03243 0.00356 0.06499 -0.02406 17 5 C 1S 0.01754 0.32669 -0.05221 0.17373 -0.38394 18 1PX -0.00951 -0.01864 -0.00027 0.15171 0.03809 19 1PY -0.00695 -0.11676 0.01770 -0.06596 0.00231 20 1PZ -0.00282 -0.01089 0.00200 0.06664 0.01775 21 6 C 1S 0.00826 0.29639 -0.05121 0.38731 -0.17193 22 1PX -0.00561 -0.09993 0.01523 -0.03836 0.07553 23 1PY -0.00153 -0.04325 0.00739 -0.06390 -0.12264 24 1PZ -0.00222 -0.04808 0.00786 -0.02065 0.03334 25 7 H 1S 0.02475 0.06447 -0.01641 -0.10756 0.14011 26 8 H 1S 0.00146 0.08376 -0.01512 0.14376 0.07098 27 9 H 1S 0.00618 0.09942 -0.01593 0.04497 0.17567 28 10 C 1S 0.07084 0.19688 -0.04943 -0.31872 0.29926 29 1PX -0.00990 0.08910 0.00047 -0.05635 0.09818 30 1PY 0.02771 0.06265 -0.01337 -0.07854 -0.00524 31 1PZ 0.02066 0.02974 0.00742 -0.00955 0.03252 32 11 C 1S 0.06594 0.19629 -0.04970 -0.31476 -0.30194 33 1PX -0.00877 0.08732 -0.00046 -0.05383 -0.09961 34 1PY -0.02771 -0.06615 0.01308 0.08035 -0.00022 35 1PZ 0.01732 0.02697 0.00692 -0.00601 -0.03337 36 12 H 1S 0.00583 0.09927 -0.01635 0.04585 -0.17556 37 13 H 1S 0.00144 0.08375 -0.01521 0.14404 -0.06961 38 14 H 1S 0.02243 0.06415 -0.01662 -0.10577 -0.14071 39 15 S 1S 0.63333 -0.02673 -0.00759 -0.02479 0.00053 40 1PX -0.15195 0.12271 0.29982 -0.09758 0.00176 41 1PY -0.00714 -0.00128 -0.01349 -0.00043 -0.04961 42 1PZ 0.14270 0.00348 0.36612 0.07793 -0.00395 43 1D 0 0.04141 0.00602 0.07780 0.00489 -0.00014 44 1D+1 0.07132 -0.01521 -0.01007 0.01626 -0.00057 45 1D-1 -0.00454 0.00021 -0.00351 -0.00088 0.00378 46 1D+2 0.05139 -0.01282 -0.04437 0.00704 -0.00003 47 1D-2 -0.00281 0.00037 0.00037 -0.00027 -0.00468 48 16 O 1S 0.44556 0.02428 0.58765 0.07172 -0.00317 49 1PX -0.09467 0.01912 -0.02672 -0.02699 0.00073 50 1PY 0.00904 0.00013 0.00697 0.00084 -0.01174 51 1PZ -0.24772 -0.00979 -0.18322 -0.00721 -0.00004 52 17 O 1S 0.42829 -0.16147 -0.56984 0.08705 -0.00135 53 1PX 0.22884 -0.04992 -0.18041 0.00813 0.00001 54 1PY -0.00498 0.00099 0.00170 -0.00057 -0.01162 55 1PZ 0.12332 -0.03184 -0.04298 0.03054 -0.00098 56 18 H 1S 0.03737 0.06857 -0.03537 -0.14259 -0.09445 57 19 H 1S 0.03898 0.06872 -0.03589 -0.14381 0.09394 6 7 8 9 10 O O O O O Eigenvalues -- -0.90886 -0.85967 -0.78236 -0.73691 -0.73171 1 1 C 1S -0.27588 0.29791 0.10254 0.23881 -0.06486 2 1PX 0.06665 0.15332 0.11303 0.05729 -0.06637 3 1PY 0.18424 0.11041 0.20057 -0.15576 -0.01038 4 1PZ 0.03568 0.07704 0.05479 0.02621 -0.02721 5 2 C 1S -0.28083 -0.18318 -0.29257 -0.11950 0.05600 6 1PX -0.16555 0.15200 -0.01566 0.26242 -0.02204 7 1PY -0.00922 -0.02196 0.19753 0.00747 0.01225 8 1PZ -0.07473 0.07933 -0.00895 0.13044 -0.00042 9 3 C 1S 0.12737 -0.20134 0.20595 -0.21411 -0.00354 10 1PX -0.16059 -0.21296 -0.04070 -0.12392 0.05334 11 1PY -0.08390 -0.06573 0.31109 0.13643 0.03119 12 1PZ -0.05930 -0.08185 -0.02728 -0.04984 0.06895 13 4 C 1S -0.13345 -0.19615 0.20429 0.20756 -0.05448 14 1PX 0.15665 -0.21358 -0.04721 0.13814 0.01713 15 1PY -0.08917 0.07749 -0.30959 0.11632 -0.06478 16 1PZ 0.05519 -0.07951 -0.04160 0.07159 0.04881 17 5 C 1S 0.27893 -0.18594 -0.29282 0.12930 0.02260 18 1PX 0.16852 0.14787 -0.01859 -0.26028 0.04329 19 1PY -0.01614 0.01510 -0.19658 0.01440 -0.01594 20 1PZ 0.07590 0.07793 -0.01732 -0.12643 0.03078 21 6 C 1S 0.28141 0.29246 0.10379 -0.24830 -0.00354 22 1PX -0.06087 0.15138 0.10871 -0.07585 -0.04760 23 1PY 0.18558 -0.12079 -0.20455 -0.14558 0.05057 24 1PZ -0.02628 0.07200 0.04554 -0.03922 -0.01702 25 7 H 1S 0.16712 0.13403 -0.17961 0.14688 -0.08577 26 8 H 1S -0.13605 0.18902 0.05397 0.18745 -0.06513 27 9 H 1S -0.11639 -0.07090 -0.25011 -0.06473 0.01709 28 10 C 1S 0.36338 0.27908 -0.16713 0.22627 -0.12366 29 1PX 0.02879 -0.10674 0.06372 -0.20740 -0.04697 30 1PY -0.00546 -0.00790 0.17211 -0.05713 0.06654 31 1PZ 0.00060 -0.04892 0.01528 -0.08048 0.06586 32 11 C 1S -0.36121 0.28489 -0.16726 -0.25321 -0.05747 33 1PX -0.03139 -0.10448 0.05853 0.18946 -0.09410 34 1PY -0.00363 0.01258 -0.17349 -0.07977 -0.04644 35 1PZ -0.00182 -0.04823 0.00653 0.09062 0.03548 36 12 H 1S 0.11566 -0.07204 -0.25027 0.06597 -0.00029 37 13 H 1S 0.13907 0.18600 0.05484 -0.19862 -0.01567 38 14 H 1S -0.16565 0.13689 -0.17940 -0.16526 -0.04240 39 15 S 1S 0.00293 0.09921 -0.00922 0.06446 0.49896 40 1PX 0.00351 0.08302 0.00328 0.01042 0.06814 41 1PY -0.07296 0.00011 0.00267 -0.09360 0.01382 42 1PZ -0.00577 -0.07427 0.00498 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0.99299 25 7 H 1S 0.83377 26 8 H 1S 0.84992 27 9 H 1S 0.84480 28 10 C 1S 1.13428 29 1PX 1.05883 30 1PY 1.13461 31 1PZ 1.09297 32 11 C 1S 1.13393 33 1PX 1.05960 34 1PY 1.12847 35 1PZ 1.09487 36 12 H 1S 0.84480 37 13 H 1S 0.84992 38 14 H 1S 0.83424 39 15 S 1S 1.77965 40 1PX 0.81161 41 1PY 0.75457 42 1PZ 0.80233 43 1D 0 0.10703 44 1D+1 0.19681 45 1D-1 0.05629 46 1D+2 0.06551 47 1D-2 0.04754 48 16 O 1S 1.87488 49 1PX 1.67589 50 1PY 1.64535 51 1PZ 1.45633 52 17 O 1S 1.87420 53 1PX 1.50939 54 1PY 1.65341 55 1PZ 1.64435 56 18 H 1S 0.82540 57 19 H 1S 0.82417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.126440 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.171034 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.953034 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.951756 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.171341 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.126654 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.833768 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849917 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844800 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.420690 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.416860 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844805 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849915 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834244 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.621359 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.652454 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.681357 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825398 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824175 Mulliken charges: 1 1 C -0.126440 2 C -0.171034 3 C 0.046966 4 C 0.048244 5 C -0.171341 6 C -0.126654 7 H 0.166232 8 H 0.150083 9 H 0.155200 10 C -0.420690 11 C -0.416860 12 H 0.155195 13 H 0.150085 14 H 0.165756 15 S 1.378641 16 O -0.652454 17 O -0.681357 18 H 0.174602 19 H 0.175825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023643 2 C -0.015834 3 C 0.046966 4 C 0.048244 5 C -0.016146 6 C 0.023430 10 C -0.078632 11 C -0.076502 15 S 1.378641 16 O -0.652454 17 O -0.681357 APT charges: 1 1 C -0.126440 2 C -0.171034 3 C 0.046966 4 C 0.048244 5 C -0.171341 6 C -0.126654 7 H 0.166232 8 H 0.150083 9 H 0.155200 10 C -0.420690 11 C -0.416860 12 H 0.155195 13 H 0.150085 14 H 0.165756 15 S 1.378641 16 O -0.652454 17 O -0.681357 18 H 0.174602 19 H 0.175825 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.023643 2 C -0.015834 3 C 0.046966 4 C 0.048244 5 C -0.016146 6 C 0.023430 10 C -0.078632 11 C -0.076502 15 S 1.378641 16 O -0.652454 17 O -0.681357 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1722 Y= 0.0726 Z= -1.9544 Tot= 3.7266 N-N= 3.377432452311D+02 E-N=-6.035815957904D+02 KE=-3.434293287054D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.180068 -0.911632 2 O -1.109737 -1.101150 3 O -1.091523 -0.870612 4 O -1.031009 -1.024598 5 O -0.996210 -1.002392 6 O -0.908863 -0.909871 7 O -0.859673 -0.859907 8 O -0.782363 -0.777289 9 O -0.736911 -0.733576 10 O -0.731711 -0.610613 11 O -0.640433 -0.624617 12 O -0.619165 -0.574927 13 O -0.600093 -0.606021 14 O -0.556493 -0.471156 15 O -0.552777 -0.404315 16 O -0.541682 -0.418841 17 O -0.536700 -0.520725 18 O -0.532883 -0.433790 19 O -0.522667 -0.535071 20 O -0.513232 -0.481454 21 O -0.481665 -0.443229 22 O -0.466781 -0.447949 23 O -0.444128 -0.439035 24 O -0.436520 -0.269137 25 O -0.432791 -0.268274 26 O -0.415437 -0.378832 27 O -0.397097 -0.403574 28 O -0.331187 -0.321895 29 O -0.327291 -0.326984 30 V -0.056244 -0.289952 31 V -0.015659 -0.183052 32 V 0.015442 -0.265195 33 V 0.028014 -0.226164 34 V 0.048960 -0.096080 35 V 0.082497 -0.238524 36 V 0.101167 -0.039385 37 V 0.131959 -0.213082 38 V 0.134761 -0.205526 39 V 0.150308 -0.228624 40 V 0.160633 -0.195634 41 V 0.169369 -0.219422 42 V 0.174872 -0.197730 43 V 0.183414 -0.206964 44 V 0.196476 -0.235330 45 V 0.197520 -0.224079 46 V 0.201672 -0.240912 47 V 0.204460 -0.245213 48 V 0.208241 -0.268315 49 V 0.214108 -0.233615 50 V 0.215376 -0.230557 51 V 0.215693 -0.232698 52 V 0.220656 -0.221202 53 V 0.287317 -0.081753 54 V 0.289856 -0.123528 55 V 0.298538 -0.106975 56 V 0.299370 -0.082134 57 V 0.334774 -0.034926 Total kinetic energy from orbitals=-3.434293287054D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 134.144 -0.764 85.642 24.768 -0.271 56.724 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 -0.000010819 0.000004592 -0.000005474 2 6 0.000009095 0.000005147 0.000000143 3 6 0.000019904 0.000003967 0.000009441 4 6 -0.000005101 -0.000002127 0.000002106 5 6 0.000010857 0.000001466 0.000001052 6 6 -0.000011461 -0.000009429 -0.000007950 7 1 -0.000007417 0.000007868 -0.000003564 8 1 -0.000000624 0.000001299 0.000000584 9 1 -0.000001638 0.000006649 0.000001601 10 6 -0.002051275 0.002103099 0.002134241 11 6 -0.002642043 -0.002879829 0.002583397 12 1 -0.000004140 -0.000006803 0.000002037 13 1 0.000001203 -0.000000654 0.000002157 14 1 -0.000008755 -0.000007549 -0.000003375 15 16 0.004723610 0.000753065 -0.004727254 16 8 0.000009941 0.000010851 0.000049295 17 8 -0.000028825 0.000000421 -0.000015503 18 1 0.000000032 0.000006034 -0.000011402 19 1 -0.000002544 0.000001935 -0.000011531 ------------------------------------------------------------------- Cartesian Forces: Max 0.004727254 RMS 0.001187402 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004227692 RMS 0.000511487 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 --- -0.05395 0.00559 0.00700 0.00726 0.00860 Eigenvalues --- 0.00880 0.01104 0.01608 0.01783 0.01809 Eigenvalues --- 0.01939 0.02073 0.02258 0.02337 0.02597 Eigenvalues --- 0.02850 0.02997 0.03045 0.03727 0.04120 Eigenvalues --- 0.04323 0.04904 0.05389 0.07835 0.10288 Eigenvalues --- 0.10931 0.11041 0.11049 0.11440 0.12425 Eigenvalues --- 0.14824 0.14981 0.15969 0.22562 0.25630 Eigenvalues --- 0.26032 0.26204 0.26908 0.27234 0.27651 Eigenvalues --- 0.27999 0.31354 0.34937 0.39296 0.43207 Eigenvalues --- 0.49674 0.52156 0.55279 0.59006 0.63227 Eigenvalues --- 0.70150 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D29 1 0.56560 0.53846 -0.28987 -0.25675 0.22084 D32 R21 A30 R7 R9 1 0.17664 0.11884 -0.11711 -0.11606 -0.11013 RFO step: Lambda0=3.923461246D-04 Lambda=-1.98893123D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01553926 RMS(Int)= 0.00023302 Iteration 2 RMS(Cart)= 0.00021287 RMS(Int)= 0.00008851 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00008851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56377 -0.00001 0.00000 -0.00334 -0.00333 2.56044 R2 2.73192 -0.00002 0.00000 0.00432 0.00434 2.73625 R3 2.05880 0.00000 0.00000 0.00013 0.00013 2.05893 R4 2.74809 0.00000 0.00000 0.00580 0.00580 2.75388 R5 2.05951 -0.00001 0.00000 0.00008 0.00008 2.05959 R6 2.74940 -0.00049 0.00000 0.00875 0.00875 2.75814 R7 2.60964 -0.00025 0.00000 -0.01255 -0.01250 2.59714 R8 2.74982 -0.00001 0.00000 0.00392 0.00390 2.75372 R9 2.60556 -0.00023 0.00000 -0.00802 -0.00806 2.59750 R10 2.56336 -0.00002 0.00000 -0.00290 -0.00289 2.56047 R11 2.05946 -0.00001 0.00000 0.00013 0.00013 2.05959 R12 2.05885 0.00000 0.00000 0.00006 0.00006 2.05891 R13 2.04880 -0.00001 0.00000 -0.00036 -0.00036 2.04844 R14 4.39771 -0.00267 0.00000 0.07341 0.07324 4.47094 R15 2.05327 0.00017 0.00000 -0.00146 -0.00132 2.05195 R16 2.04757 -0.00001 0.00000 0.00102 0.00102 2.04858 R17 4.48372 -0.00423 0.00000 -0.01573 -0.01571 4.46801 R18 2.05090 0.00001 0.00000 0.00129 0.00129 2.05219 R19 2.69190 0.00005 0.00000 -0.00079 -0.00079 2.69111 R20 2.69514 0.00003 0.00000 -0.00071 -0.00071 2.69443 R21 4.68603 -0.00084 0.00000 -0.00143 -0.00137 4.68466 A1 2.10391 -0.00003 0.00000 0.00085 0.00086 2.10477 A2 2.12163 0.00002 0.00000 0.00109 0.00109 2.12272 A3 2.05764 0.00001 0.00000 -0.00194 -0.00195 2.05569 A4 2.11771 -0.00001 0.00000 0.00128 0.00127 2.11898 A5 2.11840 0.00001 0.00000 0.00112 0.00113 2.11953 A6 2.04693 0.00001 0.00000 -0.00239 -0.00238 2.04455 A7 2.06176 0.00002 0.00000 -0.00266 -0.00267 2.05909 A8 2.11900 0.00022 0.00000 -0.00043 -0.00037 2.11863 A9 2.08715 -0.00026 0.00000 0.00370 0.00365 2.09080 A10 2.06029 0.00010 0.00000 -0.00101 -0.00097 2.05932 A11 2.09042 -0.00016 0.00000 0.00019 0.00005 2.09047 A12 2.11800 0.00003 0.00000 0.00062 0.00073 2.11873 A13 2.11796 -0.00004 0.00000 0.00101 0.00098 2.11894 A14 2.04644 0.00001 0.00000 -0.00185 -0.00184 2.04461 A15 2.11863 0.00002 0.00000 0.00086 0.00088 2.11951 A16 2.10407 -0.00004 0.00000 0.00063 0.00063 2.10470 A17 2.05748 0.00002 0.00000 -0.00176 -0.00176 2.05572 A18 2.12162 0.00002 0.00000 0.00113 0.00113 2.12275 A19 2.11001 -0.00005 0.00000 0.00511 0.00501 2.11502 A20 1.61334 -0.00044 0.00000 -0.01846 -0.01831 1.59502 A21 2.15671 -0.00019 0.00000 0.01104 0.01060 2.16730 A22 1.96065 0.00024 0.00000 0.01544 0.01544 1.97608 A23 1.95180 0.00004 0.00000 -0.00080 -0.00120 1.95060 A24 2.11290 -0.00015 0.00000 0.00190 0.00197 2.11487 A25 1.59534 -0.00009 0.00000 0.00049 0.00051 1.59586 A26 2.16294 0.00018 0.00000 0.00365 0.00356 2.16651 A27 1.97970 0.00006 0.00000 -0.00250 -0.00259 1.97711 A28 1.95332 -0.00001 0.00000 -0.00252 -0.00256 1.95077 A29 1.45422 0.00004 0.00000 -0.00640 -0.00634 1.44788 A30 1.28766 0.00070 0.00000 -0.00741 -0.00759 1.28006 A31 1.97721 -0.00008 0.00000 0.00416 0.00424 1.98145 A32 1.87711 -0.00019 0.00000 -0.00659 -0.00664 1.87047 A33 1.98456 0.00002 0.00000 -0.00195 -0.00189 1.98267 A34 1.87802 -0.00026 0.00000 -0.00738 -0.00740 1.87063 A35 1.19238 0.00037 0.00000 -0.00469 -0.00448 1.18790 A36 2.23255 0.00007 0.00000 0.01029 0.01026 2.24280 A37 2.42806 0.00009 0.00000 0.00251 0.00232 2.43037 A38 1.48217 -0.00023 0.00000 -0.00751 -0.00748 1.47469 D1 0.02869 0.00004 0.00000 -0.00241 -0.00242 0.02628 D2 -3.13192 -0.00002 0.00000 -0.00154 -0.00155 -3.13347 D3 -3.11840 0.00004 0.00000 -0.00201 -0.00201 -3.12040 D4 0.00417 -0.00002 0.00000 -0.00114 -0.00114 0.00304 D5 0.00009 0.00005 0.00000 0.00016 0.00016 0.00025 D6 3.13638 -0.00002 0.00000 0.00050 0.00051 3.13689 D7 -3.13620 0.00005 0.00000 -0.00024 -0.00024 -3.13644 D8 0.00009 -0.00002 0.00000 0.00011 0.00011 0.00020 D9 -0.02868 -0.00013 0.00000 0.00257 0.00257 -0.02611 D10 -2.98254 -0.00004 0.00000 -0.00152 -0.00154 -2.98408 D11 3.13119 -0.00007 0.00000 0.00170 0.00170 3.13289 D12 0.17732 0.00002 0.00000 -0.00239 -0.00241 0.17492 D13 0.00121 0.00012 0.00000 -0.00049 -0.00047 0.00073 D14 -2.96089 0.00031 0.00000 0.00067 0.00063 -2.96026 D15 2.95860 0.00009 0.00000 0.00309 0.00313 2.96174 D16 -0.00349 0.00028 0.00000 0.00424 0.00423 0.00074 D17 0.10408 0.00009 0.00000 -0.00803 -0.00800 0.09608 D18 2.16277 0.00005 0.00000 -0.00023 -0.00017 2.16260 D19 -2.62767 0.00070 0.00000 -0.05443 -0.05457 -2.68224 D20 -2.84711 0.00015 0.00000 -0.01151 -0.01150 -2.85861 D21 -0.78842 0.00011 0.00000 -0.00371 -0.00367 -0.79209 D22 0.70433 0.00076 0.00000 -0.05791 -0.05807 0.64625 D23 0.02686 -0.00004 0.00000 -0.00175 -0.00176 0.02510 D24 -3.13320 0.00003 0.00000 -0.00057 -0.00058 -3.13377 D25 2.98598 -0.00025 0.00000 -0.00297 -0.00296 2.98302 D26 -0.17408 -0.00019 0.00000 -0.00179 -0.00177 -0.17585 D27 2.84342 -0.00015 0.00000 0.01668 0.01674 2.86016 D28 0.77302 -0.00010 0.00000 0.01871 0.01884 0.79186 D29 -0.67375 -0.00008 0.00000 0.02632 0.02637 -0.64738 D30 -0.11260 0.00004 0.00000 0.01804 0.01807 -0.09454 D31 -2.18300 0.00009 0.00000 0.02008 0.02016 -2.16284 D32 2.65341 0.00011 0.00000 0.02769 0.02769 2.68110 D33 -0.02820 -0.00005 0.00000 0.00193 0.00194 -0.02626 D34 3.11889 0.00002 0.00000 0.00158 0.00158 3.12048 D35 3.13262 -0.00011 0.00000 0.00073 0.00073 3.13336 D36 -0.00347 -0.00005 0.00000 0.00038 0.00038 -0.00309 D37 0.87024 0.00038 0.00000 0.00885 0.00893 0.87917 D38 -1.03754 0.00009 0.00000 0.01427 0.01440 -1.02314 D39 2.68167 0.00032 0.00000 0.00052 0.00061 2.68228 D40 3.05133 0.00017 0.00000 0.01008 0.00997 3.06130 D41 1.14355 -0.00011 0.00000 0.01550 0.01544 1.15899 D42 -1.42043 0.00011 0.00000 0.00175 0.00165 -1.41878 D43 -0.87044 -0.00027 0.00000 -0.00858 -0.00855 -0.87899 D44 1.02809 -0.00010 0.00000 -0.00638 -0.00632 1.02177 D45 -2.68068 -0.00030 0.00000 -0.00126 -0.00121 -2.68190 D46 -1.33793 -0.00028 0.00000 -0.00834 -0.00812 -1.34605 D47 -3.05153 -0.00007 0.00000 -0.01018 -0.01022 -3.06174 D48 -1.15300 0.00009 0.00000 -0.00799 -0.00798 -1.16097 D49 1.42141 -0.00010 0.00000 -0.00286 -0.00288 1.41854 D50 2.76417 -0.00008 0.00000 -0.00994 -0.00978 2.75438 D51 1.29384 -0.00008 0.00000 -0.00465 -0.00470 1.28914 D52 -3.09082 0.00009 0.00000 -0.00245 -0.00246 -3.09328 D53 -0.51641 -0.00011 0.00000 0.00267 0.00264 -0.51377 D54 0.82635 -0.00009 0.00000 -0.00440 -0.00427 0.82208 Item Value Threshold Converged? Maximum Force 0.004228 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.064030 0.001800 NO RMS Displacement 0.015582 0.001200 NO Predicted change in Energy= 9.709013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.851000 -0.751585 0.426271 2 6 0 1.793967 -1.419845 -0.095197 3 6 0 0.653094 -0.712454 -0.662388 4 6 0 0.663998 0.746543 -0.623892 5 6 0 1.815307 1.406205 -0.021578 6 6 0 2.862023 0.695849 0.463852 7 1 0 -0.619275 -2.434099 -0.815842 8 1 0 3.714373 -1.276771 0.833535 9 1 0 1.767888 -2.509049 -0.123623 10 6 0 -0.494223 -1.377508 -1.023214 11 6 0 -0.473751 1.446444 -0.947974 12 1 0 1.805729 2.495686 0.006644 13 1 0 3.733185 1.186024 0.897298 14 1 0 -0.582520 2.492817 -0.686311 15 16 0 -1.806214 0.009118 0.374475 16 8 0 -1.415712 -0.031199 1.743368 17 8 0 -3.122644 0.033299 -0.172719 18 1 0 -1.168255 1.152351 -1.729327 19 1 0 -1.184420 -1.032787 -1.787316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354924 0.000000 3 C 2.453060 1.457292 0.000000 4 C 2.851352 2.499917 1.459546 0.000000 5 C 2.435012 2.827089 2.500019 1.457207 0.000000 6 C 1.447963 2.435044 2.851509 2.452972 1.354940 7 H 4.051730 2.715102 2.146284 3.435130 4.615841 8 H 1.089540 2.137983 3.453646 3.939884 3.396473 9 H 2.136398 1.089888 2.181923 3.473863 3.916871 10 C 3.699096 2.469580 1.374347 2.452045 3.753167 11 C 4.215904 3.753050 2.451975 1.374540 2.469740 12 H 3.437069 3.916873 3.473951 2.181887 1.089889 13 H 2.180469 3.396493 3.940026 3.453560 2.138006 14 H 4.853148 4.615846 3.435270 2.146433 2.715175 15 S 4.719215 3.901772 2.764769 2.764503 3.901810 16 O 4.523111 3.951037 3.245263 3.245612 3.952297 17 O 6.054689 5.127446 3.879706 3.879552 5.127483 18 H 4.942265 4.249862 2.816588 2.178030 3.447099 19 H 4.611254 3.447299 2.178195 2.817129 4.250280 6 7 8 9 10 6 C 0.000000 7 H 4.853208 0.000000 8 H 2.180457 4.779159 0.000000 9 H 3.437096 2.486631 2.494687 0.000000 10 C 4.215989 1.083987 4.601081 2.684549 0.000000 11 C 3.699193 3.885519 5.303777 4.620652 2.825028 12 H 2.136402 5.555170 4.307912 5.006574 4.620825 13 H 1.089528 5.914732 2.463692 4.307927 5.303871 14 H 4.051771 4.928756 5.914644 5.555152 3.885964 15 S 4.719324 2.965635 5.686926 4.400395 2.365921 16 O 4.523801 3.599694 5.356959 4.445301 3.211801 17 O 6.054786 3.573306 7.033749 5.512100 3.101985 18 H 4.611027 3.741451 6.025691 4.960350 2.711659 19 H 4.942635 1.796337 5.561165 3.696397 1.085843 11 12 13 14 15 11 C 0.000000 12 H 2.684815 0.000000 13 H 4.601213 2.494708 0.000000 14 H 1.084064 2.486751 4.779209 0.000000 15 S 2.364367 4.400506 5.687125 2.965039 0.000000 16 O 3.211548 4.447364 5.358041 3.601140 1.424074 17 O 3.100747 5.512203 7.033925 3.572847 1.425831 18 H 1.085974 3.696312 5.560972 1.796613 2.477893 19 H 2.712219 4.960787 6.026036 3.742243 2.479018 16 17 18 19 16 O 0.000000 17 O 2.566937 0.000000 18 H 3.677178 2.737689 0.000000 19 H 3.677282 2.738644 2.185967 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852758 -0.724000 0.445878 2 6 0 1.801368 -1.413461 -0.059140 3 6 0 0.655947 -0.729587 -0.645676 4 6 0 0.655932 0.729959 -0.645071 5 6 0 1.801562 1.413628 -0.058914 6 6 0 2.852950 0.723963 0.445870 7 1 0 -0.603371 -2.464105 -0.755669 8 1 0 3.719524 -1.231964 0.867526 9 1 0 1.783440 -2.503201 -0.059297 10 6 0 -0.485944 -1.412347 -0.990282 11 6 0 -0.486604 1.412681 -0.988382 12 1 0 1.783832 2.503373 -0.059005 13 1 0 3.719908 1.231728 0.867330 14 1 0 -0.603485 2.464652 -0.754093 15 16 0 -1.809928 0.000244 0.369584 16 8 0 -1.420802 -0.001599 1.739461 17 8 0 -3.125836 0.000364 -0.179399 18 1 0 -1.177947 1.093215 -1.762544 19 1 0 -1.177760 -1.092751 -1.763783 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0071020 0.7013983 0.6547937 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 337.7507776747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.014275 -0.000530 -0.002415 Ang= 1.66 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) = 0.400006219621E-02 A.U. after 14 cycles NFock= 13 Conv=0.82D-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 0.000087693 0.000157472 0.000040035 2 6 -0.000150076 0.000003264 -0.000141114 3 6 0.000458560 0.000258588 0.000190414 4 6 0.000320577 -0.000216378 0.000123774 5 6 -0.000136479 0.000008005 -0.000111583 6 6 0.000072172 -0.000161838 0.000029386 7 1 0.000037676 -0.000053682 -0.000043438 8 1 -0.000005815 0.000001698 0.000003496 9 1 0.000000245 0.000001669 0.000003408 10 6 -0.000641346 -0.000032326 0.000241176 11 6 -0.000462590 0.000012666 0.000120364 12 1 -0.000001385 -0.000002846 0.000001587 13 1 -0.000002913 -0.000000892 0.000002907 14 1 -0.000000078 -0.000009121 0.000000682 15 16 0.000315233 -0.000047918 -0.000282761 16 8 -0.000017859 0.000021442 -0.000031813 17 8 0.000024432 0.000010739 0.000008348 18 1 0.000048487 0.000036037 -0.000061694 19 1 0.000053466 0.000013421 -0.000093173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641346 RMS 0.000163684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408145 RMS 0.000067126 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 --- -0.05029 0.00559 0.00671 0.00719 0.00860 Eigenvalues --- 0.00882 0.01104 0.01580 0.01784 0.01810 Eigenvalues --- 0.01939 0.02066 0.02258 0.02337 0.02596 Eigenvalues --- 0.02850 0.02999 0.03045 0.03721 0.04118 Eigenvalues --- 0.04316 0.04907 0.05363 0.07832 0.10289 Eigenvalues --- 0.10931 0.11041 0.11049 0.11441 0.12423 Eigenvalues --- 0.14824 0.14982 0.15969 0.22558 0.25630 Eigenvalues --- 0.26032 0.26204 0.26909 0.27236 0.27651 Eigenvalues --- 0.27999 0.31355 0.34997 0.39296 0.43207 Eigenvalues --- 0.49674 0.52157 0.55285 0.59049 0.63227 Eigenvalues --- 0.70154 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D29 1 0.57885 0.52822 -0.28597 -0.25061 0.22460 D32 R21 A30 R7 R9 1 0.17711 0.12229 -0.11677 -0.11117 -0.10787 RFO step: Lambda0=4.509949063D-06 Lambda=-1.62891768D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098794 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56044 0.00009 0.00000 0.00000 0.00000 2.56043 R2 2.73625 -0.00012 0.00000 0.00003 0.00003 2.73628 R3 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R4 2.75388 -0.00011 0.00000 -0.00001 -0.00001 2.75387 R5 2.05959 0.00000 0.00000 0.00001 0.00001 2.05960 R6 2.75814 -0.00013 0.00000 0.00048 0.00048 2.75862 R7 2.59714 0.00041 0.00000 0.00000 0.00000 2.59714 R8 2.75372 -0.00010 0.00000 0.00018 0.00018 2.75390 R9 2.59750 0.00030 0.00000 -0.00046 -0.00046 2.59704 R10 2.56047 0.00009 0.00000 -0.00004 -0.00004 2.56042 R11 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R12 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R13 2.04844 0.00004 0.00000 0.00005 0.00005 2.04849 R14 4.47094 -0.00022 0.00000 0.00238 0.00238 4.47333 R15 2.05195 0.00003 0.00000 0.00012 0.00012 2.05206 R16 2.04858 -0.00001 0.00000 -0.00011 -0.00011 2.04847 R17 4.46801 -0.00021 0.00000 0.00716 0.00716 4.47516 R18 2.05219 0.00000 0.00000 -0.00017 -0.00017 2.05202 R19 2.69111 -0.00004 0.00000 -0.00022 -0.00022 2.69089 R20 2.69443 -0.00003 0.00000 -0.00018 -0.00018 2.69425 R21 4.68466 -0.00003 0.00000 0.00034 0.00034 4.68500 A1 2.10477 -0.00002 0.00000 -0.00001 -0.00001 2.10476 A2 2.12272 0.00001 0.00000 0.00001 0.00001 2.12273 A3 2.05569 0.00001 0.00000 0.00000 0.00000 2.05569 A4 2.11898 0.00000 0.00000 0.00005 0.00005 2.11902 A5 2.11953 0.00000 0.00000 -0.00004 -0.00004 2.11949 A6 2.04455 0.00000 0.00000 0.00000 0.00000 2.04454 A7 2.05909 0.00003 0.00000 0.00004 0.00004 2.05913 A8 2.11863 0.00001 0.00000 -0.00009 -0.00009 2.11854 A9 2.09080 -0.00004 0.00000 0.00025 0.00025 2.09105 A10 2.05932 0.00001 0.00000 -0.00022 -0.00022 2.05910 A11 2.09047 -0.00001 0.00000 0.00065 0.00064 2.09111 A12 2.11873 0.00000 0.00000 -0.00020 -0.00020 2.11853 A13 2.11894 0.00000 0.00000 0.00009 0.00009 2.11903 A14 2.04461 0.00000 0.00000 -0.00007 -0.00007 2.04453 A15 2.11951 0.00000 0.00000 -0.00002 -0.00002 2.11949 A16 2.10470 -0.00002 0.00000 0.00006 0.00006 2.10476 A17 2.05572 0.00001 0.00000 -0.00004 -0.00004 2.05568 A18 2.12275 0.00001 0.00000 -0.00002 -0.00002 2.12273 A19 2.11502 -0.00001 0.00000 0.00012 0.00012 2.11514 A20 1.59502 -0.00003 0.00000 -0.00027 -0.00027 1.59476 A21 2.16730 -0.00009 0.00000 -0.00048 -0.00048 2.16683 A22 1.97608 0.00007 0.00000 0.00135 0.00135 1.97744 A23 1.95060 0.00005 0.00000 0.00029 0.00029 1.95088 A24 2.11487 -0.00001 0.00000 0.00031 0.00031 2.11518 A25 1.59586 -0.00002 0.00000 -0.00145 -0.00145 1.59441 A26 2.16651 0.00001 0.00000 0.00041 0.00040 2.16691 A27 1.97711 0.00003 0.00000 0.00088 0.00088 1.97799 A28 1.95077 -0.00001 0.00000 0.00017 0.00017 1.95093 A29 1.44788 0.00003 0.00000 -0.00185 -0.00185 1.44603 A30 1.28006 0.00010 0.00000 -0.00095 -0.00096 1.27911 A31 1.98145 0.00000 0.00000 0.00067 0.00067 1.98213 A32 1.87047 -0.00003 0.00000 -0.00086 -0.00086 1.86961 A33 1.98267 -0.00001 0.00000 -0.00015 -0.00015 1.98252 A34 1.87063 -0.00003 0.00000 -0.00096 -0.00096 1.86967 A35 1.18790 0.00004 0.00000 -0.00121 -0.00121 1.18670 A36 2.24280 0.00001 0.00000 0.00117 0.00117 2.24397 A37 2.43037 0.00002 0.00000 0.00065 0.00065 2.43102 A38 1.47469 -0.00002 0.00000 -0.00083 -0.00083 1.47386 D1 0.02628 0.00000 0.00000 -0.00024 -0.00024 0.02604 D2 -3.13347 0.00000 0.00000 0.00000 0.00000 -3.13347 D3 -3.12040 -0.00001 0.00000 -0.00024 -0.00024 -3.12064 D4 0.00304 0.00000 0.00000 0.00000 0.00000 0.00304 D5 0.00025 0.00000 0.00000 -0.00023 -0.00023 0.00002 D6 3.13689 0.00000 0.00000 -0.00017 -0.00017 3.13672 D7 -3.13644 0.00000 0.00000 -0.00023 -0.00023 -3.13667 D8 0.00020 0.00000 0.00000 -0.00017 -0.00017 0.00002 D9 -0.02611 0.00000 0.00000 0.00067 0.00067 -0.02544 D10 -2.98408 0.00000 0.00000 -0.00062 -0.00062 -2.98471 D11 3.13289 0.00000 0.00000 0.00044 0.00044 3.13333 D12 0.17492 0.00000 0.00000 -0.00085 -0.00085 0.17406 D13 0.00073 -0.00001 0.00000 -0.00064 -0.00064 0.00010 D14 -2.96026 0.00000 0.00000 -0.00197 -0.00197 -2.96223 D15 2.96174 0.00000 0.00000 0.00060 0.00060 2.96233 D16 0.00074 0.00001 0.00000 -0.00073 -0.00073 0.00001 D17 0.09608 -0.00003 0.00000 -0.00138 -0.00138 0.09471 D18 2.16260 0.00003 0.00000 0.00013 0.00013 2.16273 D19 -2.68224 0.00011 0.00000 -0.00117 -0.00117 -2.68341 D20 -2.85861 -0.00004 0.00000 -0.00267 -0.00267 -2.86128 D21 -0.79209 0.00002 0.00000 -0.00116 -0.00116 -0.79326 D22 0.64625 0.00011 0.00000 -0.00246 -0.00246 0.64379 D23 0.02510 0.00000 0.00000 0.00020 0.00020 0.02530 D24 -3.13377 0.00001 0.00000 0.00030 0.00030 -3.13347 D25 2.98302 -0.00001 0.00000 0.00165 0.00165 2.98467 D26 -0.17585 0.00000 0.00000 0.00175 0.00175 -0.17410 D27 2.86016 -0.00002 0.00000 0.00113 0.00113 2.86129 D28 0.79186 -0.00004 0.00000 0.00096 0.00096 0.79282 D29 -0.64738 -0.00006 0.00000 0.00421 0.00421 -0.64317 D30 -0.09454 -0.00001 0.00000 -0.00025 -0.00025 -0.09479 D31 -2.16284 -0.00003 0.00000 -0.00042 -0.00042 -2.16326 D32 2.68110 -0.00005 0.00000 0.00283 0.00283 2.68394 D33 -0.02626 0.00000 0.00000 0.00024 0.00024 -0.02602 D34 3.12048 0.00000 0.00000 0.00018 0.00018 3.12066 D35 3.13336 0.00000 0.00000 0.00013 0.00013 3.13349 D36 -0.00309 0.00000 0.00000 0.00007 0.00007 -0.00302 D37 0.87917 0.00002 0.00000 0.00044 0.00044 0.87961 D38 -1.02314 0.00000 0.00000 0.00107 0.00107 -1.02207 D39 2.68228 0.00002 0.00000 -0.00062 -0.00062 2.68166 D40 3.06130 0.00002 0.00000 0.00088 0.00088 3.06218 D41 1.15899 0.00000 0.00000 0.00150 0.00150 1.16049 D42 -1.41878 0.00002 0.00000 -0.00018 -0.00018 -1.41896 D43 -0.87899 -0.00003 0.00000 -0.00061 -0.00061 -0.87960 D44 1.02177 0.00001 0.00000 -0.00019 -0.00019 1.02159 D45 -2.68190 -0.00004 0.00000 0.00032 0.00032 -2.68158 D46 -1.34605 -0.00002 0.00000 -0.00067 -0.00067 -1.34672 D47 -3.06174 -0.00001 0.00000 -0.00046 -0.00046 -3.06221 D48 -1.16097 0.00002 0.00000 -0.00004 -0.00004 -1.16102 D49 1.41854 -0.00002 0.00000 0.00047 0.00047 1.41900 D50 2.75438 -0.00001 0.00000 -0.00052 -0.00052 2.75386 D51 1.28914 -0.00002 0.00000 0.00009 0.00009 1.28923 D52 -3.09328 0.00002 0.00000 0.00051 0.00052 -3.09276 D53 -0.51377 -0.00002 0.00000 0.00102 0.00102 -0.51274 D54 0.82208 -0.00001 0.00000 0.00004 0.00004 0.82212 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.004973 0.001800 NO RMS Displacement 0.000988 0.001200 YES Predicted change in Energy= 1.440721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.850984 -0.751625 0.426237 2 6 0 1.793912 -1.419849 -0.095191 3 6 0 0.652777 -0.712484 -0.661869 4 6 0 0.663773 0.746775 -0.623701 5 6 0 1.815297 1.406257 -0.021366 6 6 0 2.861940 0.695818 0.464033 7 1 0 -0.618320 -2.434955 -0.817883 8 1 0 3.714434 -1.276823 0.833306 9 1 0 1.767916 -2.509055 -0.123760 10 6 0 -0.494191 -1.377834 -1.023255 11 6 0 -0.472825 1.447347 -0.949330 12 1 0 1.805799 2.495738 0.006940 13 1 0 3.733087 1.185932 0.897594 14 1 0 -0.581075 2.494031 -0.688943 15 16 0 -1.807157 0.008303 0.376139 16 8 0 -1.416396 -0.031090 1.744864 17 8 0 -3.122972 0.032400 -0.172285 18 1 0 -1.168622 1.152054 -1.728952 19 1 0 -1.184808 -1.031901 -1.786516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354922 0.000000 3 C 2.453084 1.457284 0.000000 4 C 2.851573 2.500160 1.459800 0.000000 5 C 2.435046 2.827150 2.500151 1.457302 0.000000 6 C 1.447977 2.435049 2.851556 2.453101 1.354917 7 H 4.051852 2.715066 2.146377 3.435823 4.616474 8 H 1.089534 2.137982 3.453660 3.940095 3.396484 9 H 2.136374 1.089891 2.181918 3.474120 3.916937 10 C 3.699103 2.469511 1.374346 2.452446 3.753489 11 C 4.216084 3.753460 2.452445 1.374296 2.469475 12 H 3.437090 3.916937 3.474112 2.181926 1.089890 13 H 2.180461 3.396486 3.940078 3.453678 2.137978 14 H 4.853549 4.616444 3.435820 2.146346 2.715052 15 S 4.719987 3.902494 2.765550 2.765956 3.903134 16 O 4.524211 3.952281 3.246250 3.246888 3.953400 17 O 6.054839 5.127447 3.879539 3.879889 5.128036 18 H 4.942273 4.249760 2.816498 2.177957 3.447352 19 H 4.611122 3.447297 2.177976 2.816572 4.249823 6 7 8 9 10 6 C 0.000000 7 H 4.853582 0.000000 8 H 2.180463 4.779168 0.000000 9 H 3.437091 2.486246 2.494655 0.000000 10 C 4.216121 1.084016 4.601038 2.684378 0.000000 11 C 3.699061 3.887251 5.303963 4.621213 2.826229 12 H 2.136371 5.555935 4.307897 5.006643 4.621236 13 H 1.089534 5.915101 2.463664 4.307898 5.304002 14 H 4.051824 4.930813 5.915063 5.555903 3.887242 15 S 4.720261 2.967917 5.687575 4.400925 2.367183 16 O 4.524720 3.603215 5.358004 4.446562 3.213512 17 O 6.055097 3.574622 7.033875 5.511999 3.102160 18 H 4.611156 3.741592 6.025681 4.960203 2.711678 19 H 4.942282 1.796586 5.561117 3.696664 1.085905 11 12 13 14 15 11 C 0.000000 12 H 2.684344 0.000000 13 H 4.600996 2.494654 0.000000 14 H 1.084004 2.486247 4.779144 0.000000 15 S 2.368155 4.401941 5.687972 2.969262 0.000000 16 O 3.214776 4.448346 5.358749 3.605193 1.423957 17 O 3.103088 5.512979 7.034260 3.576003 1.425734 18 H 1.085883 3.696753 5.561173 1.796589 2.479375 19 H 2.711913 4.960287 6.025689 3.741838 2.479197 16 17 18 19 16 O 0.000000 17 O 2.567468 0.000000 18 H 3.678127 2.737941 0.000000 19 H 3.677757 2.737691 2.184773 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852683 -0.724704 0.445926 2 6 0 1.801262 -1.413662 -0.059705 3 6 0 0.655898 -0.729277 -0.645738 4 6 0 0.656278 0.730522 -0.644755 5 6 0 1.802089 1.413488 -0.057895 6 6 0 2.853110 0.723273 0.446839 7 1 0 -0.602467 -2.464360 -0.759492 8 1 0 3.719294 -1.233070 0.867392 9 1 0 1.783191 -2.503403 -0.060543 10 6 0 -0.485680 -1.411939 -0.991572 11 6 0 -0.484865 1.414289 -0.989639 12 1 0 1.784667 2.503239 -0.057374 13 1 0 3.720032 1.230593 0.868924 14 1 0 -0.601078 2.466451 -0.756153 15 16 0 -1.810752 -0.000188 0.370301 16 8 0 -1.421786 -0.001860 1.740102 17 8 0 -3.125877 0.000364 -0.180304 18 1 0 -1.177328 1.094181 -1.762404 19 1 0 -1.177627 -1.090591 -1.764316 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0055681 0.7011237 0.6546237 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 337.7146795383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000232 0.000092 0.000067 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400172293809E-02 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006971 0.000016245 0.000003204 2 6 -0.000014083 0.000002070 -0.000011990 3 6 0.000030421 0.000019985 0.000014822 4 6 0.000037506 -0.000027930 0.000018311 5 6 -0.000014418 -0.000000044 -0.000011393 6 6 0.000007419 -0.000016826 0.000002300 7 1 0.000003053 -0.000000915 -0.000003879 8 1 -0.000000441 0.000000206 0.000000404 9 1 -0.000000182 0.000000179 0.000000132 10 6 -0.000051808 -0.000001579 0.000019881 11 6 -0.000065971 -0.000007824 0.000023855 12 1 -0.000000280 -0.000000246 0.000000370 13 1 -0.000000435 -0.000000233 0.000000399 14 1 -0.000000509 -0.000000270 -0.000001907 15 16 0.000046668 0.000008645 -0.000036433 16 8 -0.000002222 0.000003308 -0.000007187 17 8 0.000008406 0.000001475 -0.000000799 18 1 0.000003880 0.000003139 -0.000004906 19 1 0.000006026 0.000000614 -0.000005187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065971 RMS 0.000017444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045839 RMS 0.000007635 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 --- -0.04415 0.00558 0.00687 0.00704 0.00861 Eigenvalues --- 0.00869 0.01102 0.01541 0.01778 0.01803 Eigenvalues --- 0.01940 0.02048 0.02257 0.02336 0.02598 Eigenvalues --- 0.02844 0.02955 0.03038 0.03712 0.04118 Eigenvalues --- 0.04304 0.04908 0.05325 0.07820 0.10288 Eigenvalues --- 0.10931 0.11041 0.11049 0.11416 0.12423 Eigenvalues --- 0.14824 0.14982 0.15969 0.22557 0.25630 Eigenvalues --- 0.26032 0.26204 0.26908 0.27234 0.27651 Eigenvalues --- 0.27999 0.31354 0.34962 0.39297 0.43206 Eigenvalues --- 0.49674 0.52156 0.55286 0.59035 0.63227 Eigenvalues --- 0.70153 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D29 1 0.55741 0.54421 -0.29363 -0.25808 0.22390 D32 R21 A30 R7 A29 1 0.17690 0.12861 -0.11425 -0.10901 -0.10434 RFO step: Lambda0=8.045493083D-08 Lambda=-5.55282695D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032441 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56043 0.00001 0.00000 -0.00002 -0.00002 2.56041 R2 2.73628 -0.00001 0.00000 0.00001 0.00001 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75387 -0.00001 0.00000 0.00004 0.00004 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75862 -0.00001 0.00000 0.00008 0.00008 2.75870 R7 2.59714 0.00003 0.00000 -0.00011 -0.00011 2.59702 R8 2.75390 -0.00001 0.00000 0.00000 0.00000 2.75390 R9 2.59704 0.00004 0.00000 -0.00001 -0.00001 2.59704 R10 2.56042 0.00001 0.00000 -0.00001 -0.00001 2.56041 R11 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04849 0.00000 0.00000 -0.00003 -0.00003 2.04847 R14 4.47333 -0.00002 0.00000 0.00156 0.00156 4.47489 R15 2.05206 0.00000 0.00000 -0.00003 -0.00003 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47516 -0.00005 0.00000 -0.00046 -0.00046 4.47470 R18 2.05202 0.00000 0.00000 0.00002 0.00002 2.05204 R19 2.69089 -0.00001 0.00000 -0.00004 -0.00004 2.69085 R20 2.69425 -0.00001 0.00000 -0.00003 -0.00003 2.69421 R21 4.68500 0.00000 0.00000 0.00026 0.00026 4.68526 A1 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A4 2.11902 0.00000 0.00000 0.00002 0.00002 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04454 0.00000 0.00000 -0.00002 -0.00002 2.04453 A7 2.05913 0.00000 0.00000 -0.00004 -0.00004 2.05909 A8 2.11854 0.00000 0.00000 -0.00002 -0.00002 2.11852 A9 2.09105 0.00000 0.00000 0.00009 0.00009 2.09115 A10 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A11 2.09111 0.00000 0.00000 0.00002 0.00002 2.09113 A12 2.11853 0.00000 0.00000 -0.00001 -0.00001 2.11852 A13 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 A14 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04453 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.11514 0.00000 0.00000 0.00008 0.00008 2.11522 A20 1.59476 -0.00001 0.00000 -0.00038 -0.00038 1.59438 A21 2.16683 -0.00001 0.00000 0.00008 0.00008 2.16691 A22 1.97744 0.00001 0.00000 0.00045 0.00045 1.97789 A23 1.95088 0.00001 0.00000 0.00003 0.00003 1.95091 A24 2.11518 0.00000 0.00000 0.00003 0.00003 2.11521 A25 1.59441 -0.00001 0.00000 0.00001 0.00001 1.59442 A26 2.16691 0.00000 0.00000 -0.00002 -0.00002 2.16689 A27 1.97799 0.00000 0.00000 -0.00011 -0.00011 1.97788 A28 1.95093 0.00000 0.00000 -0.00002 -0.00002 1.95091 A29 1.44603 0.00001 0.00000 0.00014 0.00014 1.44617 A30 1.27911 0.00001 0.00000 -0.00011 -0.00011 1.27900 A31 1.98213 0.00000 0.00000 0.00027 0.00027 1.98240 A32 1.86961 -0.00001 0.00000 -0.00020 -0.00020 1.86941 A33 1.98252 0.00000 0.00000 -0.00010 -0.00010 1.98242 A34 1.86967 -0.00001 0.00000 -0.00025 -0.00025 1.86942 A35 1.18670 0.00001 0.00000 -0.00007 -0.00007 1.18662 A36 2.24397 0.00000 0.00000 0.00022 0.00022 2.24419 A37 2.43102 0.00000 0.00000 0.00021 0.00021 2.43123 A38 1.47386 0.00000 0.00000 -0.00020 -0.00020 1.47367 D1 0.02604 0.00000 0.00000 -0.00004 -0.00004 0.02600 D2 -3.13347 0.00000 0.00000 -0.00002 -0.00002 -3.13349 D3 -3.12064 0.00000 0.00000 -0.00004 -0.00004 -3.12068 D4 0.00304 0.00000 0.00000 -0.00002 -0.00002 0.00302 D5 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D6 3.13672 0.00000 0.00000 -0.00002 -0.00002 3.13670 D7 -3.13667 0.00000 0.00000 -0.00002 -0.00002 -3.13669 D8 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D9 -0.02544 0.00000 0.00000 0.00009 0.00009 -0.02535 D10 -2.98471 0.00000 0.00000 -0.00013 -0.00013 -2.98483 D11 3.13333 0.00000 0.00000 0.00007 0.00007 3.13340 D12 0.17406 0.00000 0.00000 -0.00015 -0.00015 0.17392 D13 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00001 D14 -2.96223 0.00000 0.00000 -0.00019 -0.00019 -2.96242 D15 2.96233 0.00000 0.00000 0.00012 0.00012 2.96245 D16 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D17 0.09471 0.00000 0.00000 -0.00007 -0.00007 0.09464 D18 2.16273 0.00000 0.00000 0.00025 0.00025 2.16298 D19 -2.68341 0.00001 0.00000 -0.00073 -0.00073 -2.68414 D20 -2.86128 0.00000 0.00000 -0.00028 -0.00028 -2.86156 D21 -0.79326 0.00000 0.00000 0.00004 0.00004 -0.79322 D22 0.64379 0.00001 0.00000 -0.00094 -0.00094 0.64285 D23 0.02530 0.00000 0.00000 0.00003 0.00003 0.02534 D24 -3.13347 0.00000 0.00000 0.00006 0.00006 -3.13341 D25 2.98467 0.00000 0.00000 0.00014 0.00014 2.98481 D26 -0.17410 0.00000 0.00000 0.00017 0.00017 -0.17394 D27 2.86129 0.00000 0.00000 0.00030 0.00030 2.86159 D28 0.79282 0.00000 0.00000 0.00041 0.00041 0.79324 D29 -0.64317 0.00000 0.00000 0.00023 0.00023 -0.64294 D30 -0.09479 0.00000 0.00000 0.00019 0.00019 -0.09460 D31 -2.16326 0.00000 0.00000 0.00031 0.00031 -2.16295 D32 2.68394 0.00000 0.00000 0.00013 0.00013 2.68407 D33 -0.02602 0.00000 0.00000 0.00002 0.00002 -0.02600 D34 3.12066 0.00000 0.00000 0.00003 0.00003 3.12068 D35 3.13349 0.00000 0.00000 -0.00001 -0.00001 3.13348 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 0.87961 0.00001 0.00000 0.00013 0.00013 0.87975 D38 -1.02207 0.00000 0.00000 0.00033 0.00033 -1.02175 D39 2.68166 0.00000 0.00000 -0.00011 -0.00011 2.68154 D40 3.06218 0.00000 0.00000 0.00017 0.00017 3.06235 D41 1.16049 0.00000 0.00000 0.00036 0.00036 1.16085 D42 -1.41896 0.00000 0.00000 -0.00008 -0.00008 -1.41904 D43 -0.87960 0.00000 0.00000 -0.00014 -0.00014 -0.87974 D44 1.02159 0.00000 0.00000 0.00014 0.00014 1.02172 D45 -2.68158 0.00000 0.00000 0.00005 0.00005 -2.68153 D46 -1.34672 0.00000 0.00000 -0.00009 -0.00009 -1.34681 D47 -3.06221 0.00000 0.00000 -0.00014 -0.00014 -3.06235 D48 -1.16102 0.00000 0.00000 0.00013 0.00013 -1.16088 D49 1.41900 0.00000 0.00000 0.00004 0.00004 1.41905 D50 2.75386 0.00000 0.00000 -0.00009 -0.00009 2.75377 D51 1.28923 0.00000 0.00000 -0.00017 -0.00017 1.28906 D52 -3.09276 0.00000 0.00000 0.00011 0.00011 -3.09266 D53 -0.51274 0.00000 0.00000 0.00002 0.00002 -0.51273 D54 0.82212 0.00000 0.00000 -0.00012 -0.00012 0.82200 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001837 0.001800 NO RMS Displacement 0.000324 0.001200 YES Predicted change in Energy= 1.246338D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.851010 -0.751658 0.426192 2 6 0 1.794031 -1.419939 -0.095328 3 6 0 0.652779 -0.712650 -0.661920 4 6 0 0.663667 0.746649 -0.623637 5 6 0 1.815114 1.406172 -0.021202 6 6 0 2.861810 0.695787 0.464156 7 1 0 -0.617941 -2.435327 -0.818478 8 1 0 3.714512 -1.276800 0.833222 9 1 0 1.768164 -2.509145 -0.124034 10 6 0 -0.493976 -1.378135 -1.023507 11 6 0 -0.472918 1.447188 -0.949369 12 1 0 1.805501 2.495649 0.007237 13 1 0 3.732888 1.185939 0.897813 14 1 0 -0.581172 2.493918 -0.689165 15 16 0 -1.807116 0.008713 0.376418 16 8 0 -1.416289 -0.030118 1.745117 17 8 0 -3.122822 0.032923 -0.172215 18 1 0 -1.168691 1.151792 -1.728986 19 1 0 -1.184998 -1.031920 -1.786251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354912 0.000000 3 C 2.453106 1.457306 0.000000 4 C 2.851585 2.500187 1.459842 0.000000 5 C 2.435050 2.827161 2.500190 1.457302 0.000000 6 C 1.447983 2.435050 2.851589 2.453103 1.354913 7 H 4.051859 2.715063 2.146358 3.435907 4.616549 8 H 1.089534 2.137976 3.453683 3.940107 3.396482 9 H 2.136367 1.089891 2.181925 3.474149 3.916948 10 C 3.699058 2.469461 1.374286 2.452496 3.753515 11 C 4.216111 3.753513 2.452493 1.374293 2.469467 12 H 3.437094 3.916948 3.474151 2.181924 1.089891 13 H 2.180462 3.396483 3.940111 3.453680 2.137977 14 H 4.853623 4.616547 3.435907 2.146361 2.715061 15 S 4.720040 3.902800 2.765790 2.765760 3.902761 16 O 4.524381 3.952846 3.246647 3.246626 3.952819 17 O 6.054777 5.127588 3.879542 3.879520 5.127556 18 H 4.942257 4.249748 2.816474 2.177951 3.447366 19 H 4.611161 3.447375 2.177952 2.816476 4.249748 6 7 8 9 10 6 C 0.000000 7 H 4.853627 0.000000 8 H 2.180462 4.779168 0.000000 9 H 3.437095 2.486201 2.494651 0.000000 10 C 4.216111 1.084002 4.600987 2.684309 0.000000 11 C 3.699063 3.887427 5.303991 4.621277 2.826374 12 H 2.136368 5.556024 4.307894 5.006655 4.621280 13 H 1.089534 5.915144 2.463655 4.307895 5.303991 14 H 4.051858 4.931078 5.915140 5.556023 3.887438 15 S 4.720025 2.969048 5.687670 4.401442 2.368011 16 O 4.524371 3.604775 5.358255 4.447476 3.214512 17 O 6.054764 3.575519 7.033876 5.512365 3.102678 18 H 4.611154 3.741627 6.025665 4.960186 2.711728 19 H 4.942262 1.796578 5.561187 3.696799 1.085889 11 12 13 14 15 11 C 0.000000 12 H 2.684318 0.000000 13 H 4.600993 2.494651 0.000000 14 H 1.084005 2.486200 4.779166 0.000000 15 S 2.367912 4.401381 5.687649 2.968947 0.000000 16 O 3.214442 4.447433 5.358241 3.604706 1.423934 17 O 3.102596 5.512313 7.033858 3.575432 1.425716 18 H 1.085892 3.696788 5.561179 1.796582 2.479303 19 H 2.711716 4.960184 6.025670 3.741621 2.479332 16 17 18 19 16 O 0.000000 17 O 2.567565 0.000000 18 H 3.677989 2.737522 0.000000 19 H 3.677997 2.737547 2.184523 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852825 -0.723953 0.446464 2 6 0 1.801650 -1.413573 -0.058750 3 6 0 0.656047 -0.729950 -0.645259 4 6 0 0.656026 0.729892 -0.645298 5 6 0 1.801607 1.413588 -0.058839 6 6 0 2.852805 0.724030 0.446417 7 1 0 -0.601587 -2.465590 -0.758236 8 1 0 3.719578 -1.231762 0.868308 9 1 0 1.783926 -2.503321 -0.058877 10 6 0 -0.485169 -1.413247 -0.990791 11 6 0 -0.485231 1.413126 -0.990847 12 1 0 1.783851 2.503334 -0.059034 13 1 0 3.719544 1.231892 0.868226 14 1 0 -0.601666 2.465488 -0.758368 15 16 0 -1.810743 0.000020 0.370460 16 8 0 -1.421752 0.000053 1.740232 17 8 0 -3.125744 -0.000013 -0.180394 18 1 0 -1.177584 1.092175 -1.763375 19 1 0 -1.177567 -1.092348 -1.763295 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053118 0.7011343 0.6546485 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 337.7130652590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000431 0.000002 -0.000065 Ang= 0.05 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) = 0.400173800813E-02 A.U. after 11 cycles NFock= 10 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 0.000000294 0.000000444 0.000000102 2 6 -0.000000600 0.000000166 -0.000001030 3 6 0.000003861 0.000001980 0.000000652 4 6 -0.000000079 -0.000001180 -0.000000240 5 6 -0.000000233 -0.000000023 -0.000000351 6 6 0.000000015 -0.000000461 0.000000032 7 1 0.000000963 -0.000001177 -0.000000225 8 1 -0.000000042 -0.000000009 0.000000001 9 1 0.000000032 -0.000000006 0.000000043 10 6 -0.000005722 0.000001002 0.000002810 11 6 -0.000000156 0.000000693 -0.000000167 12 1 0.000000025 -0.000000014 -0.000000046 13 1 0.000000023 0.000000023 -0.000000038 14 1 0.000000118 -0.000000248 0.000000656 15 16 0.000000644 -0.000002235 -0.000000688 16 8 -0.000000233 0.000000551 0.000000988 17 8 -0.000000757 0.000000369 -0.000000133 18 1 0.000000680 0.000000516 -0.000000817 19 1 0.000001165 -0.000000390 -0.000001550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005722 RMS 0.000001193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002894 RMS 0.000000483 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 --- -0.04346 0.00552 0.00688 0.00725 0.00859 Eigenvalues --- 0.00866 0.01101 0.01548 0.01769 0.01802 Eigenvalues --- 0.01943 0.02048 0.02257 0.02336 0.02604 Eigenvalues --- 0.02837 0.02925 0.03036 0.03719 0.04125 Eigenvalues --- 0.04302 0.04911 0.05344 0.07809 0.10287 Eigenvalues --- 0.10931 0.11041 0.11049 0.11401 0.12423 Eigenvalues --- 0.14824 0.14982 0.15969 0.22556 0.25630 Eigenvalues --- 0.26032 0.26204 0.26906 0.27232 0.27651 Eigenvalues --- 0.27999 0.31352 0.34926 0.39297 0.43206 Eigenvalues --- 0.49674 0.52155 0.55286 0.59017 0.63227 Eigenvalues --- 0.70152 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D29 1 0.56106 0.54321 -0.29181 -0.25802 0.22226 D32 R21 A30 R7 A29 1 0.17681 0.12937 -0.11464 -0.10783 -0.10435 RFO step: Lambda0=5.996325658D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75870 0.00000 0.00000 0.00000 0.00000 2.75870 R7 2.59702 0.00000 0.00000 0.00001 0.00001 2.59703 R8 2.75390 0.00000 0.00000 0.00000 0.00000 2.75391 R9 2.59704 0.00000 0.00000 -0.00001 -0.00001 2.59703 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47489 0.00000 0.00000 -0.00006 -0.00006 4.47483 R15 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47470 0.00000 0.00000 0.00013 0.00013 4.47484 R18 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R19 2.69085 0.00000 0.00000 0.00000 0.00000 2.69085 R20 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R21 4.68526 0.00000 0.00000 0.00001 0.00001 4.68526 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11852 0.00000 0.00000 0.00000 0.00000 2.11851 A9 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A10 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A11 2.09113 0.00000 0.00000 0.00001 0.00001 2.09115 A12 2.11852 0.00000 0.00000 -0.00001 -0.00001 2.11851 A13 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A20 1.59438 0.00000 0.00000 0.00003 0.00003 1.59440 A21 2.16691 0.00000 0.00000 -0.00001 -0.00001 2.16689 A22 1.97789 0.00000 0.00000 0.00000 0.00000 1.97789 A23 1.95091 0.00000 0.00000 0.00000 0.00000 1.95092 A24 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A25 1.59442 0.00000 0.00000 -0.00002 -0.00002 1.59440 A26 2.16689 0.00000 0.00000 0.00001 0.00001 2.16689 A27 1.97788 0.00000 0.00000 0.00001 0.00001 1.97789 A28 1.95091 0.00000 0.00000 0.00001 0.00001 1.95092 A29 1.44617 0.00000 0.00000 -0.00003 -0.00003 1.44614 A30 1.27900 0.00000 0.00000 0.00000 0.00000 1.27900 A31 1.98240 0.00000 0.00000 0.00002 0.00002 1.98241 A32 1.86941 0.00000 0.00000 -0.00001 -0.00001 1.86940 A33 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A34 1.86942 0.00000 0.00000 -0.00001 -0.00001 1.86941 A35 1.18662 0.00000 0.00000 0.00000 0.00000 1.18662 A36 2.24419 0.00000 0.00000 0.00000 0.00000 2.24419 A37 2.43123 0.00000 0.00000 0.00002 0.00002 2.43125 A38 1.47367 0.00000 0.00000 -0.00001 -0.00001 1.47366 D1 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D2 -3.13349 0.00000 0.00000 0.00000 0.00000 -3.13348 D3 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D4 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D7 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.02535 0.00000 0.00000 0.00000 0.00000 -0.02534 D10 -2.98483 0.00000 0.00000 0.00000 0.00000 -2.98483 D11 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D12 0.17392 0.00000 0.00000 0.00000 0.00000 0.17392 D13 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D14 -2.96242 0.00000 0.00000 -0.00002 -0.00002 -2.96244 D15 2.96245 0.00000 0.00000 -0.00001 -0.00001 2.96244 D16 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D17 0.09464 0.00000 0.00000 -0.00001 -0.00001 0.09463 D18 2.16298 0.00000 0.00000 0.00000 0.00000 2.16298 D19 -2.68414 0.00000 0.00000 0.00005 0.00005 -2.68408 D20 -2.86156 0.00000 0.00000 -0.00001 -0.00001 -2.86157 D21 -0.79322 0.00000 0.00000 0.00000 0.00000 -0.79322 D22 0.64285 0.00000 0.00000 0.00005 0.00005 0.64290 D23 0.02534 0.00000 0.00000 0.00001 0.00001 0.02534 D24 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D25 2.98481 0.00000 0.00000 0.00002 0.00002 2.98483 D26 -0.17394 0.00000 0.00000 0.00002 0.00002 -0.17392 D27 2.86159 0.00000 0.00000 -0.00002 -0.00002 2.86157 D28 0.79324 0.00000 0.00000 -0.00002 -0.00002 0.79322 D29 -0.64294 0.00000 0.00000 0.00003 0.00003 -0.64290 D30 -0.09460 0.00000 0.00000 -0.00003 -0.00003 -0.09463 D31 -2.16295 0.00000 0.00000 -0.00003 -0.00003 -2.16298 D32 2.68407 0.00000 0.00000 0.00002 0.00002 2.68408 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D35 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 0.87975 0.00000 0.00000 -0.00002 -0.00002 0.87973 D38 -1.02175 0.00000 0.00000 -0.00001 -0.00001 -1.02176 D39 2.68154 0.00000 0.00000 -0.00003 -0.00003 2.68152 D40 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D41 1.16085 0.00000 0.00000 -0.00001 -0.00001 1.16084 D42 -1.41904 0.00000 0.00000 -0.00003 -0.00003 -1.41907 D43 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D44 1.02172 0.00000 0.00000 0.00003 0.00003 1.02175 D45 -2.68153 0.00000 0.00000 0.00002 0.00002 -2.68151 D46 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D47 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D48 -1.16088 0.00000 0.00000 0.00004 0.00004 -1.16085 D49 1.41905 0.00000 0.00000 0.00002 0.00002 1.41907 D50 2.75377 0.00000 0.00000 0.00002 0.00002 2.75379 D51 1.28906 0.00000 0.00000 0.00002 0.00002 1.28909 D52 -3.09266 0.00000 0.00000 0.00004 0.00004 -3.09262 D53 -0.51273 0.00000 0.00000 0.00003 0.00003 -0.51270 D54 0.82200 0.00000 0.00000 0.00002 0.00002 0.82202 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000124 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-2.518570D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,10) 1.084 -DE/DX = 0.0 ! ! R14 R(10,15) 2.368 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0859 -DE/DX = 0.0 ! ! R16 R(11,14) 1.084 -DE/DX = 0.0 ! ! R17 R(11,15) 2.3679 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! R21 R(15,19) 2.4793 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5943 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6235 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7817 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4121 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4377 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.1427 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9774 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.3821 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.8138 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9778 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8131 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3823 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.412 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.1428 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4376 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.7817 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.6235 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.1931 -DE/DX = 0.0 ! ! A20 A(3,10,15) 91.351 -DE/DX = 0.0 ! ! A21 A(3,10,19) 124.1546 -DE/DX = 0.0 ! ! A22 A(7,10,15) 113.3247 -DE/DX = 0.0 ! ! A23 A(7,10,19) 111.779 -DE/DX = 0.0 ! ! A24 A(4,11,14) 121.1925 -DE/DX = 0.0 ! ! A25 A(4,11,15) 91.3535 -DE/DX = 0.0 ! ! A26 A(4,11,18) 124.1535 -DE/DX = 0.0 ! ! A27 A(14,11,15) 113.3241 -DE/DX = 0.0 ! ! A28 A(14,11,18) 111.7789 -DE/DX = 0.0 ! ! A29 A(15,11,18) 82.8597 -DE/DX = 0.0 ! ! A30 A(10,15,11) 73.2814 -DE/DX = 0.0 ! ! A31 A(10,15,16) 113.5829 -DE/DX = 0.0 ! ! A32 A(10,15,17) 107.1093 -DE/DX = 0.0 ! ! A33 A(11,15,16) 113.5841 -DE/DX = 0.0 ! ! A34 A(11,15,17) 107.1097 -DE/DX = 0.0 ! ! A35 A(11,15,19) 67.9885 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5824 -DE/DX = 0.0 ! ! A37 A(16,15,19) 139.2993 -DE/DX = 0.0 ! ! A38 A(17,15,19) 84.4349 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4897 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.5356 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8019 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1729 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0002 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7195 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7192 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0001 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.4523 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -171.0183 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5307 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 9.9646 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0005 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -169.7342 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 169.7359 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0012 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 5.4224 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 123.9295 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -153.7897 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -163.9552 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -45.4482 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 36.8327 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.4517 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.5311 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 171.0168 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -9.966 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 163.9569 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 45.4491 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) -36.8375 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -5.42 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -123.9277 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) 153.7856 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4897 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 178.802 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.5353 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.173 -DE/DX = 0.0 ! ! D37 D(3,10,15,11) 50.4058 -DE/DX = 0.0 ! ! D38 D(3,10,15,16) -58.5418 -DE/DX = 0.0 ! ! D39 D(3,10,15,17) 153.6411 -DE/DX = 0.0 ! ! D40 D(7,10,15,11) 175.4595 -DE/DX = 0.0 ! ! D41 D(7,10,15,16) 66.512 -DE/DX = 0.0 ! ! D42 D(7,10,15,17) -81.3051 -DE/DX = 0.0 ! ! D43 D(4,11,15,10) -50.4055 -DE/DX = 0.0 ! ! D44 D(4,11,15,16) 58.5405 -DE/DX = 0.0 ! ! D45 D(4,11,15,17) -153.6404 -DE/DX = 0.0 ! ! D46 D(4,11,15,19) -77.1663 -DE/DX = 0.0 ! ! D47 D(14,11,15,10) -175.4597 -DE/DX = 0.0 ! ! D48 D(14,11,15,16) -66.5137 -DE/DX = 0.0 ! ! D49 D(14,11,15,17) 81.3055 -DE/DX = 0.0 ! ! D50 D(14,11,15,19) 157.7795 -DE/DX = 0.0 ! ! D51 D(18,11,15,10) 73.8578 -DE/DX = 0.0 ! ! D52 D(18,11,15,16) -177.1962 -DE/DX = 0.0 ! ! D53 D(18,11,15,17) -29.377 -DE/DX = 0.0 ! ! D54 D(18,11,15,19) 47.097 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.851010 -0.751658 0.426192 2 6 0 1.794031 -1.419939 -0.095328 3 6 0 0.652779 -0.712650 -0.661920 4 6 0 0.663667 0.746649 -0.623637 5 6 0 1.815114 1.406172 -0.021202 6 6 0 2.861810 0.695787 0.464156 7 1 0 -0.617941 -2.435327 -0.818478 8 1 0 3.714512 -1.276800 0.833222 9 1 0 1.768164 -2.509145 -0.124034 10 6 0 -0.493976 -1.378135 -1.023507 11 6 0 -0.472918 1.447188 -0.949369 12 1 0 1.805501 2.495649 0.007237 13 1 0 3.732888 1.185939 0.897813 14 1 0 -0.581172 2.493918 -0.689165 15 16 0 -1.807116 0.008713 0.376418 16 8 0 -1.416289 -0.030118 1.745117 17 8 0 -3.122822 0.032923 -0.172215 18 1 0 -1.168691 1.151792 -1.728986 19 1 0 -1.184998 -1.031920 -1.786251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354912 0.000000 3 C 2.453106 1.457306 0.000000 4 C 2.851585 2.500187 1.459842 0.000000 5 C 2.435050 2.827161 2.500190 1.457302 0.000000 6 C 1.447983 2.435050 2.851589 2.453103 1.354913 7 H 4.051859 2.715063 2.146358 3.435907 4.616549 8 H 1.089534 2.137976 3.453683 3.940107 3.396482 9 H 2.136367 1.089891 2.181925 3.474149 3.916948 10 C 3.699058 2.469461 1.374286 2.452496 3.753515 11 C 4.216111 3.753513 2.452493 1.374293 2.469467 12 H 3.437094 3.916948 3.474151 2.181924 1.089891 13 H 2.180462 3.396483 3.940111 3.453680 2.137977 14 H 4.853623 4.616547 3.435907 2.146361 2.715061 15 S 4.720040 3.902800 2.765790 2.765760 3.902761 16 O 4.524381 3.952846 3.246647 3.246626 3.952819 17 O 6.054777 5.127588 3.879542 3.879520 5.127556 18 H 4.942257 4.249748 2.816474 2.177951 3.447366 19 H 4.611161 3.447375 2.177952 2.816476 4.249748 6 7 8 9 10 6 C 0.000000 7 H 4.853627 0.000000 8 H 2.180462 4.779168 0.000000 9 H 3.437095 2.486201 2.494651 0.000000 10 C 4.216111 1.084002 4.600987 2.684309 0.000000 11 C 3.699063 3.887427 5.303991 4.621277 2.826374 12 H 2.136368 5.556024 4.307894 5.006655 4.621280 13 H 1.089534 5.915144 2.463655 4.307895 5.303991 14 H 4.051858 4.931078 5.915140 5.556023 3.887438 15 S 4.720025 2.969048 5.687670 4.401442 2.368011 16 O 4.524371 3.604775 5.358255 4.447476 3.214512 17 O 6.054764 3.575519 7.033876 5.512365 3.102678 18 H 4.611154 3.741627 6.025665 4.960186 2.711728 19 H 4.942262 1.796578 5.561187 3.696799 1.085889 11 12 13 14 15 11 C 0.000000 12 H 2.684318 0.000000 13 H 4.600993 2.494651 0.000000 14 H 1.084005 2.486200 4.779166 0.000000 15 S 2.367912 4.401381 5.687649 2.968947 0.000000 16 O 3.214442 4.447433 5.358241 3.604706 1.423934 17 O 3.102596 5.512313 7.033858 3.575432 1.425716 18 H 1.085892 3.696788 5.561179 1.796582 2.479303 19 H 2.711716 4.960184 6.025670 3.741621 2.479332 16 17 18 19 16 O 0.000000 17 O 2.567565 0.000000 18 H 3.677989 2.737522 0.000000 19 H 3.677997 2.737547 2.184523 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852825 -0.723953 0.446464 2 6 0 1.801650 -1.413573 -0.058750 3 6 0 0.656047 -0.729950 -0.645259 4 6 0 0.656026 0.729892 -0.645298 5 6 0 1.801607 1.413588 -0.058839 6 6 0 2.852805 0.724030 0.446417 7 1 0 -0.601587 -2.465590 -0.758236 8 1 0 3.719578 -1.231762 0.868308 9 1 0 1.783926 -2.503321 -0.058877 10 6 0 -0.485169 -1.413247 -0.990791 11 6 0 -0.485231 1.413126 -0.990847 12 1 0 1.783851 2.503334 -0.059034 13 1 0 3.719544 1.231892 0.868226 14 1 0 -0.601666 2.465488 -0.758368 15 16 0 -1.810743 0.000020 0.370460 16 8 0 -1.421752 0.000053 1.740232 17 8 0 -3.125744 -0.000013 -0.180394 18 1 0 -1.177584 1.092175 -1.763375 19 1 0 -1.177567 -1.092348 -1.763295 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053118 0.7011343 0.6546485 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -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 -0.01558 0.01625 0.02778 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10204 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 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99733 1 1 C 1S 0.00848 0.29616 -0.04785 0.38778 0.17280 2 1PX -0.00569 -0.09897 0.01417 -0.03798 -0.07633 3 1PY 0.00162 0.04477 -0.00723 0.06444 -0.11991 4 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03666 5 2 C 1S 0.01806 0.32672 -0.04903 0.17465 0.38235 6 1PX -0.00965 -0.01727 -0.00023 0.15219 -0.03733 7 1PY 0.00713 0.11650 -0.01665 0.06356 0.00331 8 1PZ -0.00276 -0.00815 0.00171 0.06942 -0.01755 9 3 C 1S 0.06068 0.41303 -0.05961 -0.25024 0.30073 10 1PX -0.02543 0.02945 -0.00347 0.18557 0.00027 11 1PY 0.01004 0.06035 -0.00581 -0.02707 -0.20439 12 1PZ 0.00349 0.03334 0.00416 0.06584 0.01899 13 4 C 1S 0.06068 0.41303 -0.05961 -0.25024 -0.30073 14 1PX -0.02543 0.02945 -0.00347 0.18557 -0.00026 15 1PY -0.01004 -0.06035 0.00581 0.02708 -0.20439 16 1PZ 0.00350 0.03335 0.00416 0.06584 -0.01898 17 5 C 1S 0.01807 0.32673 -0.04903 0.17465 -0.38235 18 1PX -0.00965 -0.01727 -0.00023 0.15219 0.03734 19 1PY -0.00713 -0.11650 0.01665 -0.06355 0.00332 20 1PZ -0.00276 -0.00814 0.00171 0.06943 0.01755 21 6 C 1S 0.00848 0.29616 -0.04785 0.38778 -0.17280 22 1PX -0.00569 -0.09897 0.01417 -0.03797 0.07633 23 1PY -0.00162 -0.04477 0.00723 -0.06444 -0.11991 24 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 25 7 H 1S 0.02308 0.06507 -0.01686 -0.10629 0.14077 26 8 H 1S 0.00150 0.08381 -0.01418 0.14412 0.06974 27 9 H 1S 0.00608 0.09960 -0.01539 0.04585 0.17474 28 10 C 1S 0.06750 0.19936 -0.05041 -0.31640 0.30271 29 1PX -0.00850 0.08853 0.00021 -0.05477 0.09978 30 1PY 0.02724 0.06519 -0.01343 -0.07968 -0.00184 31 1PZ 0.01848 0.02934 0.00668 -0.00869 0.03427 32 11 C 1S 0.06750 0.19936 -0.05041 -0.31640 -0.30271 33 1PX -0.00850 0.08853 0.00021 -0.05477 -0.09978 34 1PY -0.02724 -0.06519 0.01343 0.07968 -0.00185 35 1PZ 0.01849 0.02934 0.00668 -0.00869 -0.03427 36 12 H 1S 0.00608 0.09960 -0.01539 0.04585 -0.17474 37 13 H 1S 0.00150 0.08381 -0.01418 0.14412 -0.06974 38 14 H 1S 0.02309 0.06507 -0.01686 -0.10629 -0.14077 39 15 S 1S 0.63389 -0.02778 -0.00742 -0.02250 0.00000 40 1PX -0.15141 0.12080 0.30235 -0.09625 0.00000 41 1PY 0.00000 0.00000 0.00001 0.00000 -0.04854 42 1PZ 0.14321 0.00139 0.36663 0.07500 0.00001 43 1D 0 0.04153 0.00558 0.07700 0.00422 0.00000 44 1D+1 0.07306 -0.01519 -0.00929 0.01605 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00367 46 1D+2 0.05204 -0.01260 -0.04377 0.00717 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 -0.00448 48 16 O 1S 0.44563 0.02141 0.58785 0.06691 0.00000 49 1PX -0.09695 0.01912 -0.02876 -0.02637 0.00000 50 1PY -0.00001 0.00000 0.00000 0.00000 -0.01148 51 1PZ -0.24612 -0.00877 -0.18223 -0.00624 0.00000 52 17 O 1S 0.42850 -0.15839 -0.57015 0.08782 0.00000 53 1PX 0.22784 -0.04865 -0.17944 0.00867 0.00000 54 1PY 0.00001 0.00000 0.00000 0.00000 -0.01147 55 1PZ 0.12373 -0.03187 -0.04356 0.03046 0.00000 56 18 H 1S 0.03844 0.06965 -0.03631 -0.14306 -0.09384 57 19 H 1S 0.03844 0.06965 -0.03631 -0.14306 0.09384 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S 0.28037 0.29489 -0.10219 -0.24445 -0.03378 2 1PX -0.06407 0.15314 -0.10913 -0.06758 -0.05675 3 1PY -0.18573 0.11617 -0.20262 0.15083 -0.03129 4 1PZ -0.03183 0.07638 -0.05055 -0.03387 -0.02280 5 2 C 1S 0.28201 -0.18682 0.29078 0.12659 0.03960 6 1PX 0.16703 0.14968 0.01808 -0.26165 0.01093 7 1PY 0.01299 -0.01753 -0.19786 -0.01173 0.01228 8 1PZ 0.07694 0.07986 0.01355 -0.13105 0.01560 9 3 C 1S -0.13120 -0.19806 -0.20640 0.21133 -0.02961 10 1PX 0.15858 -0.21370 0.04184 0.13358 0.03351 11 1PY 0.08667 -0.07074 -0.31043 -0.12602 0.04757 12 1PZ 0.05865 -0.08260 0.03365 0.06277 0.05926 13 4 C 1S 0.13119 -0.19807 -0.20640 -0.21135 -0.02950 14 1PX -0.15858 -0.21370 0.04183 -0.13355 0.03358 15 1PY 0.08666 0.07072 0.31043 -0.12606 -0.04751 16 1PZ -0.05865 -0.08260 0.03364 -0.06273 0.05930 17 5 C 1S -0.28201 -0.18681 0.29078 -0.12657 0.03967 18 1PX -0.16702 0.14969 0.01807 0.26165 0.01080 19 1PY 0.01298 0.01754 0.19786 -0.01172 -0.01227 20 1PZ -0.07693 0.07986 0.01353 0.13105 0.01553 21 6 C 1S -0.28036 0.29490 -0.10219 0.24443 -0.03390 22 1PX 0.06408 0.15314 -0.10913 0.06755 -0.05679 23 1PY -0.18573 -0.11616 0.20261 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1PX 1.05872 34 1PY 1.13173 35 1PZ 1.08882 36 12 H 1S 0.84451 37 13 H 1S 0.84977 38 14 H 1S 0.83411 39 15 S 1S 1.80175 40 1PX 0.81609 41 1PY 0.75529 42 1PZ 0.80752 43 1D 0 0.10734 44 1D+1 0.20228 45 1D-1 0.05505 46 1D+2 0.06772 47 1D-2 0.04651 48 16 O 1S 1.87481 49 1PX 1.66811 50 1PY 1.63619 51 1PZ 1.46482 52 17 O 1S 1.87419 53 1PX 1.51515 54 1PY 1.64442 55 1PZ 1.63913 56 18 H 1S 0.82430 57 19 H 1S 0.82430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125512 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172169 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948792 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948804 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172166 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125514 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 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0.000000 0.849773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.412643 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412642 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844515 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834115 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659547 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643922 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672890 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824296 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824298 Mulliken charges: 1 1 C -0.125512 2 C -0.172169 3 C 0.051208 4 C 0.051196 5 C -0.172166 6 C -0.125514 7 H 0.165886 8 H 0.150227 9 H 0.155486 10 C -0.412643 11 C -0.412642 12 H 0.155485 13 H 0.150227 14 H 0.165885 15 S 1.340453 16 O -0.643922 17 O -0.672890 18 H 0.175704 19 H 0.175702 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024715 2 C -0.016683 3 C 0.051208 4 C 0.051196 5 C -0.016681 6 C 0.024713 10 C -0.071055 11 C -0.071053 15 S 1.340453 16 O -0.643922 17 O -0.672890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2221 Y= 0.0000 Z= -1.9530 Tot= 3.7677 N-N= 3.377130652590D+02 E-N=-6.035249869715D+02 KE=-3.434128418567D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179095 -0.911283 2 O -1.109519 -1.101017 3 O -1.091788 -0.871273 4 O -1.031675 -1.024894 5 O -0.997328 -1.002862 6 O -0.910143 -0.910249 7 O -0.858974 -0.859478 8 O -0.782179 -0.777059 9 O -0.736734 -0.735604 10 O -0.731251 -0.607867 11 O -0.640870 -0.624416 12 O -0.619889 -0.575840 13 O -0.601197 -0.606866 14 O -0.554959 -0.472076 15 O -0.552545 -0.403010 16 O -0.541595 -0.426801 17 O -0.537174 -0.519992 18 O -0.532717 -0.426764 19 O -0.521924 -0.533829 20 O -0.512254 -0.481294 21 O -0.481914 -0.442140 22 O -0.466791 -0.448289 23 O -0.443618 -0.438848 24 O -0.435142 -0.269253 25 O -0.431658 -0.268672 26 O -0.415217 -0.381814 27 O -0.398900 -0.404878 28 O -0.329451 -0.291747 29 O -0.329427 -0.352528 30 V -0.054841 -0.293504 31 V -0.015584 -0.176843 32 V 0.016250 -0.263525 33 V 0.027784 -0.230578 34 V 0.046746 -0.097463 35 V 0.082053 -0.238586 36 V 0.102041 -0.037337 37 V 0.130769 -0.214235 38 V 0.134066 -0.206933 39 V 0.148559 -0.229273 40 V 0.159657 -0.195999 41 V 0.169936 -0.217928 42 V 0.175798 -0.197582 43 V 0.183567 -0.207583 44 V 0.196614 -0.235345 45 V 0.197517 -0.222740 46 V 0.201911 -0.240600 47 V 0.204242 -0.244159 48 V 0.208171 -0.268415 49 V 0.213880 -0.230423 50 V 0.215102 -0.230319 51 V 0.215318 -0.232412 52 V 0.220597 -0.224927 53 V 0.289534 -0.077384 54 V 0.292939 -0.123734 55 V 0.301226 -0.085602 56 V 0.302110 -0.106764 57 V 0.337420 -0.036235 Total kinetic energy from orbitals=-3.434128418567D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RPM6|ZDO|C8H8O2S1|MPG15|20-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||chelo_ts_calc||0,1|C,2.8510098702,-0.7516 576704,0.4261920635|C,1.7940308541,-1.4199388719,-0.0953278819|C,0.652 7786552,-0.7126503081,-0.6619195162|C,0.6636666,0.746649076,-0.6236368 806|C,1.8151143587,1.4061716687,-0.0212018975|C,2.8618097885,0.6957872 892,0.4641556884|H,-0.6179408915,-2.4353271866,-0.8184777521|H,3.71451 24201,-1.2768004091,0.833221631|H,1.7681640968,-2.5091448951,-0.124034 4722|C,-0.4939757558,-1.3781345984,-1.0235073412|C,-0.4729181933,1.447 188206,-0.9493689303|H,1.8055013139,2.4956494841,0.0072370983|H,3.7328 879366,1.1859389196,0.8978125018|H,-0.5811724967,2.493917719,-0.689165 4159|S,-1.8071159918,0.0087131824,0.376418138|O,-1.4162894403,-0.03011 83934,1.7451167223|O,-3.1228215111,0.0329225209,-0.1722154783|H,-1.168 6908524,1.1517918198,-1.7289859317|H,-1.1849977612,-1.0319195527,-1.78 62513452||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=7.094e- 009|RMSF=1.193e-006|Dipole=1.2665871,0.0107698,-0.7700609|PG=C01 [X(C8 H8O2S1)]||@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:23:30 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_calc.chk" ------------- chelo_ts_calc ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.8510098702,-0.7516576704,0.4261920635 C,0,1.7940308541,-1.4199388719,-0.0953278819 C,0,0.6527786552,-0.7126503081,-0.6619195162 C,0,0.6636666,0.746649076,-0.6236368806 C,0,1.8151143587,1.4061716687,-0.0212018975 C,0,2.8618097885,0.6957872892,0.4641556884 H,0,-0.6179408915,-2.4353271866,-0.8184777521 H,0,3.7145124201,-1.2768004091,0.833221631 H,0,1.7681640968,-2.5091448951,-0.1240344722 C,0,-0.4939757558,-1.3781345984,-1.0235073412 C,0,-0.4729181933,1.447188206,-0.9493689303 H,0,1.8055013139,2.4956494841,0.0072370983 H,0,3.7328879366,1.1859389196,0.8978125018 H,0,-0.5811724967,2.493917719,-0.6891654159 S,0,-1.8071159918,0.0087131824,0.376418138 O,0,-1.4162894403,-0.0301183934,1.7451167223 O,0,-3.1228215111,0.0329225209,-0.1722154783 H,0,-1.1686908524,1.1517918198,-1.7289859317 H,0,-1.1849977612,-1.0319195527,-1.7862513452 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4598 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.084 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.368 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.084 calculate D2E/DX2 analytically ! ! R17 R(11,15) 2.3679 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! R21 R(15,19) 2.4793 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5943 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6235 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7817 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4121 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4377 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.1427 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9774 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.3821 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.8138 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9778 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.8131 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3823 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.412 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1428 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4376 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5942 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7817 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.6235 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.1931 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 91.351 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 124.1546 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 113.3247 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 111.779 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 121.1925 calculate D2E/DX2 analytically ! ! A25 A(4,11,15) 91.3535 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 124.1535 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 113.3241 calculate D2E/DX2 analytically ! ! A28 A(14,11,18) 111.7789 calculate D2E/DX2 analytically ! ! A29 A(15,11,18) 82.8597 calculate D2E/DX2 analytically ! ! A30 A(10,15,11) 73.2814 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 113.5829 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 107.1093 calculate D2E/DX2 analytically ! ! A33 A(11,15,16) 113.5841 calculate D2E/DX2 analytically ! ! A34 A(11,15,17) 107.1097 calculate D2E/DX2 analytically ! ! A35 A(11,15,19) 67.9885 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5824 calculate D2E/DX2 analytically ! ! A37 A(16,15,19) 139.2993 calculate D2E/DX2 analytically ! ! A38 A(17,15,19) 84.4349 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.4897 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.5356 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8019 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1729 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0002 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7195 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7192 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0001 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.4523 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -171.0183 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5307 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 9.9646 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0005 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -169.7342 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 169.7359 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0012 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 5.4224 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 123.9295 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -153.7897 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -163.9552 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -45.4482 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 36.8327 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.4517 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.5311 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 171.0168 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -9.966 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 163.9569 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 45.4491 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) -36.8375 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) -5.42 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -123.9277 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) 153.7856 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4897 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 178.802 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.5353 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.173 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,11) 50.4058 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,16) -58.5418 calculate D2E/DX2 analytically ! ! D39 D(3,10,15,17) 153.6411 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,11) 175.4595 calculate D2E/DX2 analytically ! ! D41 D(7,10,15,16) 66.512 calculate D2E/DX2 analytically ! ! D42 D(7,10,15,17) -81.3051 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,10) -50.4055 calculate D2E/DX2 analytically ! ! D44 D(4,11,15,16) 58.5405 calculate D2E/DX2 analytically ! ! D45 D(4,11,15,17) -153.6404 calculate D2E/DX2 analytically ! ! D46 D(4,11,15,19) -77.1663 calculate D2E/DX2 analytically ! ! D47 D(14,11,15,10) -175.4597 calculate D2E/DX2 analytically ! ! D48 D(14,11,15,16) -66.5137 calculate D2E/DX2 analytically ! ! D49 D(14,11,15,17) 81.3055 calculate D2E/DX2 analytically ! ! D50 D(14,11,15,19) 157.7795 calculate D2E/DX2 analytically ! ! D51 D(18,11,15,10) 73.8578 calculate D2E/DX2 analytically ! ! D52 D(18,11,15,16) -177.1962 calculate D2E/DX2 analytically ! ! D53 D(18,11,15,17) -29.377 calculate D2E/DX2 analytically ! ! D54 D(18,11,15,19) 47.097 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.851010 -0.751658 0.426192 2 6 0 1.794031 -1.419939 -0.095328 3 6 0 0.652779 -0.712650 -0.661920 4 6 0 0.663667 0.746649 -0.623637 5 6 0 1.815114 1.406172 -0.021202 6 6 0 2.861810 0.695787 0.464156 7 1 0 -0.617941 -2.435327 -0.818478 8 1 0 3.714512 -1.276800 0.833222 9 1 0 1.768164 -2.509145 -0.124034 10 6 0 -0.493976 -1.378135 -1.023507 11 6 0 -0.472918 1.447188 -0.949369 12 1 0 1.805501 2.495649 0.007237 13 1 0 3.732888 1.185939 0.897813 14 1 0 -0.581172 2.493918 -0.689165 15 16 0 -1.807116 0.008713 0.376418 16 8 0 -1.416289 -0.030118 1.745117 17 8 0 -3.122822 0.032923 -0.172215 18 1 0 -1.168691 1.151792 -1.728986 19 1 0 -1.184998 -1.031920 -1.786251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354912 0.000000 3 C 2.453106 1.457306 0.000000 4 C 2.851585 2.500187 1.459842 0.000000 5 C 2.435050 2.827161 2.500190 1.457302 0.000000 6 C 1.447983 2.435050 2.851589 2.453103 1.354913 7 H 4.051859 2.715063 2.146358 3.435907 4.616549 8 H 1.089534 2.137976 3.453683 3.940107 3.396482 9 H 2.136367 1.089891 2.181925 3.474149 3.916948 10 C 3.699058 2.469461 1.374286 2.452496 3.753515 11 C 4.216111 3.753513 2.452493 1.374293 2.469467 12 H 3.437094 3.916948 3.474151 2.181924 1.089891 13 H 2.180462 3.396483 3.940111 3.453680 2.137977 14 H 4.853623 4.616547 3.435907 2.146361 2.715061 15 S 4.720040 3.902800 2.765790 2.765760 3.902761 16 O 4.524381 3.952846 3.246647 3.246626 3.952819 17 O 6.054777 5.127588 3.879542 3.879520 5.127556 18 H 4.942257 4.249748 2.816474 2.177951 3.447366 19 H 4.611161 3.447375 2.177952 2.816476 4.249748 6 7 8 9 10 6 C 0.000000 7 H 4.853627 0.000000 8 H 2.180462 4.779168 0.000000 9 H 3.437095 2.486201 2.494651 0.000000 10 C 4.216111 1.084002 4.600987 2.684309 0.000000 11 C 3.699063 3.887427 5.303991 4.621277 2.826374 12 H 2.136368 5.556024 4.307894 5.006655 4.621280 13 H 1.089534 5.915144 2.463655 4.307895 5.303991 14 H 4.051858 4.931078 5.915140 5.556023 3.887438 15 S 4.720025 2.969048 5.687670 4.401442 2.368011 16 O 4.524371 3.604775 5.358255 4.447476 3.214512 17 O 6.054764 3.575519 7.033876 5.512365 3.102678 18 H 4.611154 3.741627 6.025665 4.960186 2.711728 19 H 4.942262 1.796578 5.561187 3.696799 1.085889 11 12 13 14 15 11 C 0.000000 12 H 2.684318 0.000000 13 H 4.600993 2.494651 0.000000 14 H 1.084005 2.486200 4.779166 0.000000 15 S 2.367912 4.401381 5.687649 2.968947 0.000000 16 O 3.214442 4.447433 5.358241 3.604706 1.423934 17 O 3.102596 5.512313 7.033858 3.575432 1.425716 18 H 1.085892 3.696788 5.561179 1.796582 2.479303 19 H 2.711716 4.960184 6.025670 3.741621 2.479332 16 17 18 19 16 O 0.000000 17 O 2.567565 0.000000 18 H 3.677989 2.737522 0.000000 19 H 3.677997 2.737547 2.184523 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852825 -0.723953 0.446464 2 6 0 1.801650 -1.413573 -0.058750 3 6 0 0.656047 -0.729950 -0.645259 4 6 0 0.656026 0.729892 -0.645298 5 6 0 1.801607 1.413588 -0.058839 6 6 0 2.852805 0.724030 0.446417 7 1 0 -0.601587 -2.465590 -0.758236 8 1 0 3.719578 -1.231762 0.868308 9 1 0 1.783926 -2.503321 -0.058877 10 6 0 -0.485169 -1.413247 -0.990791 11 6 0 -0.485231 1.413126 -0.990847 12 1 0 1.783851 2.503334 -0.059034 13 1 0 3.719544 1.231892 0.868226 14 1 0 -0.601666 2.465488 -0.758368 15 16 0 -1.810743 0.000020 0.370460 16 8 0 -1.421752 0.000053 1.740232 17 8 0 -3.125744 -0.000013 -0.180394 18 1 0 -1.177584 1.092175 -1.763375 19 1 0 -1.177567 -1.092348 -1.763295 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053118 0.7011343 0.6546485 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.391057595735 -1.368072116015 0.843695402236 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 3.404624619746 -2.671266638002 -0.111021386680 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.239748743710 -1.379405310434 -1.219362139915 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.239709616893 1.379296352934 -1.219436571736 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.404544493469 2.671293597436 -0.111190078275 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.391019604280 1.368219209023 0.843606412994 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.136834887483 -4.659290268635 -1.432857597149 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.028984314596 -2.327693415048 1.640864888788 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.371131232900 -4.730590230431 -0.111261940786 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.916836122336 -2.670650410218 -1.872323033586 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.916954239790 2.670422024136 -1.872429223691 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.370989666117 4.730616325762 -0.111558901039 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 7.028919895670 2.327939312544 1.640709848654 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.136984211043 4.659096436017 -1.433107838364 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 -3.421808256361 0.000038639101 0.700067474475 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 -2.686721803845 0.000100513033 3.288561260642 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 -5.906799255478 -0.000024429012 -0.340894423401 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 -2.225311602099 2.063912413969 -3.332295155176 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -2.225279702546 -2.064237725105 -3.332143882552 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 337.7130652590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_ts_calc.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) = 0.400173800710E-02 A.U. after 2 cycles NFock= 1 Conv=0.22D-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=5.86D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.03D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.42D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.39D-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=2.79D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.88D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 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= 2 RMS=3.09D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.00D-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 -1.09179 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -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 -0.01558 0.01625 0.02778 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10204 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 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99733 1 1 C 1S 0.00848 0.29616 -0.04785 0.38778 0.17280 2 1PX -0.00569 -0.09897 0.01417 -0.03798 -0.07633 3 1PY 0.00162 0.04477 -0.00723 0.06444 -0.11991 4 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03666 5 2 C 1S 0.01806 0.32672 -0.04903 0.17465 0.38235 6 1PX -0.00965 -0.01727 -0.00023 0.15219 -0.03733 7 1PY 0.00713 0.11650 -0.01665 0.06356 0.00331 8 1PZ -0.00276 -0.00815 0.00171 0.06942 -0.01755 9 3 C 1S 0.06068 0.41303 -0.05961 -0.25024 0.30073 10 1PX -0.02543 0.02945 -0.00347 0.18557 0.00027 11 1PY 0.01004 0.06035 -0.00581 -0.02707 -0.20439 12 1PZ 0.00349 0.03334 0.00416 0.06584 0.01899 13 4 C 1S 0.06068 0.41303 -0.05961 -0.25024 -0.30073 14 1PX -0.02543 0.02945 -0.00347 0.18557 -0.00026 15 1PY -0.01004 -0.06035 0.00581 0.02708 -0.20439 16 1PZ 0.00350 0.03335 0.00416 0.06584 -0.01898 17 5 C 1S 0.01807 0.32673 -0.04903 0.17465 -0.38235 18 1PX -0.00965 -0.01727 -0.00023 0.15219 0.03734 19 1PY -0.00713 -0.11650 0.01665 -0.06355 0.00332 20 1PZ -0.00276 -0.00814 0.00171 0.06943 0.01755 21 6 C 1S 0.00848 0.29616 -0.04785 0.38778 -0.17280 22 1PX -0.00569 -0.09897 0.01417 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1PX 1.05872 34 1PY 1.13173 35 1PZ 1.08882 36 12 H 1S 0.84451 37 13 H 1S 0.84977 38 14 H 1S 0.83411 39 15 S 1S 1.80175 40 1PX 0.81609 41 1PY 0.75529 42 1PZ 0.80752 43 1D 0 0.10734 44 1D+1 0.20228 45 1D-1 0.05505 46 1D+2 0.06772 47 1D-2 0.04651 48 16 O 1S 1.87481 49 1PX 1.66811 50 1PY 1.63619 51 1PZ 1.46482 52 17 O 1S 1.87419 53 1PX 1.51515 54 1PY 1.64442 55 1PZ 1.63913 56 18 H 1S 0.82430 57 19 H 1S 0.82430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125512 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172169 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948792 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948804 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172167 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125514 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 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0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834115 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659547 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643922 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672890 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824296 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824298 Mulliken charges: 1 1 C -0.125512 2 C -0.172169 3 C 0.051208 4 C 0.051196 5 C -0.172167 6 C -0.125514 7 H 0.165886 8 H 0.150227 9 H 0.155486 10 C -0.412643 11 C -0.412643 12 H 0.155485 13 H 0.150227 14 H 0.165885 15 S 1.340453 16 O -0.643922 17 O -0.672890 18 H 0.175704 19 H 0.175702 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024714 2 C -0.016683 3 C 0.051208 4 C 0.051196 5 C -0.016681 6 C 0.024713 10 C -0.071055 11 C -0.071053 15 S 1.340453 16 O -0.643922 17 O -0.672890 APT charges: 1 1 C -0.161567 2 C -0.166453 3 C -0.082001 4 C -0.082050 5 C -0.166443 6 C -0.161582 7 H 0.220275 8 H 0.190463 9 H 0.179005 10 C -0.264627 11 C -0.264612 12 H 0.179003 13 H 0.190464 14 H 0.220278 15 S 1.671591 16 O -0.792400 17 O -0.955897 18 H 0.123251 19 H 0.123250 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028895 2 C 0.012552 3 C -0.082001 4 C -0.082050 5 C 0.012560 6 C 0.028883 10 C 0.078897 11 C 0.078916 15 S 1.671591 16 O -0.792400 17 O -0.955897 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2221 Y= 0.0000 Z= -1.9530 Tot= 3.7677 N-N= 3.377130652590D+02 E-N=-6.035249870079D+02 KE=-3.434128418728D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179095 -0.911283 2 O -1.109519 -1.101017 3 O -1.091788 -0.871273 4 O -1.031675 -1.024894 5 O -0.997328 -1.002862 6 O -0.910144 -0.910249 7 O -0.858974 -0.859478 8 O -0.782179 -0.777059 9 O -0.736734 -0.735604 10 O -0.731251 -0.607867 11 O -0.640870 -0.624416 12 O -0.619889 -0.575840 13 O -0.601197 -0.606866 14 O -0.554959 -0.472076 15 O -0.552545 -0.403010 16 O -0.541595 -0.426801 17 O -0.537174 -0.519992 18 O -0.532717 -0.426764 19 O -0.521924 -0.533829 20 O -0.512254 -0.481294 21 O -0.481914 -0.442140 22 O -0.466791 -0.448289 23 O -0.443618 -0.438848 24 O -0.435142 -0.269253 25 O -0.431658 -0.268672 26 O -0.415217 -0.381814 27 O -0.398900 -0.404878 28 O -0.329451 -0.291749 29 O -0.329427 -0.352526 30 V -0.054841 -0.293504 31 V -0.015584 -0.176843 32 V 0.016250 -0.263525 33 V 0.027784 -0.230578 34 V 0.046746 -0.097463 35 V 0.082053 -0.238586 36 V 0.102041 -0.037337 37 V 0.130769 -0.214235 38 V 0.134066 -0.206933 39 V 0.148559 -0.229273 40 V 0.159657 -0.195999 41 V 0.169936 -0.217928 42 V 0.175798 -0.197582 43 V 0.183567 -0.207583 44 V 0.196614 -0.235345 45 V 0.197517 -0.222740 46 V 0.201911 -0.240600 47 V 0.204242 -0.244159 48 V 0.208171 -0.268415 49 V 0.213880 -0.230423 50 V 0.215102 -0.230319 51 V 0.215318 -0.232412 52 V 0.220597 -0.224927 53 V 0.289534 -0.077384 54 V 0.292939 -0.123734 55 V 0.301226 -0.085602 56 V 0.302110 -0.106764 57 V 0.337420 -0.036235 Total kinetic energy from orbitals=-3.434128418728D+01 Exact polarizability: 160.788 -0.002 107.371 19.752 0.001 61.763 Approx polarizability: 131.073 0.001 83.337 27.276 0.000 56.606 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 --- -486.7665 -1.5041 -1.3119 -0.0181 0.0361 0.8117 Low frequencies --- 2.0666 73.6374 77.7563 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2112422 77.6465109 29.4634776 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 -- -486.7665 73.6374 77.7563 Red. masses -- 5.9713 7.6308 6.2049 Frc consts -- 0.8336 0.0244 0.0221 IR Inten -- 10.2213 3.4691 1.5942 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 -0.07 0.04 0.13 2 6 0.02 -0.01 0.03 -0.10 0.00 0.02 -0.11 0.05 0.21 3 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 -0.03 0.04 0.06 4 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 0.03 0.04 -0.06 5 6 0.02 0.01 0.03 -0.10 0.00 0.02 0.11 0.05 -0.21 6 6 -0.01 0.02 0.01 -0.19 0.00 0.21 0.07 0.04 -0.13 7 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 -0.10 0.08 0.10 8 1 0.01 0.01 0.01 -0.26 0.00 0.35 -0.12 0.04 0.24 9 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 -0.20 0.05 0.39 10 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 -0.05 0.07 0.05 11 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 0.05 0.07 -0.05 12 1 0.02 0.02 0.02 -0.09 0.00 -0.01 0.20 0.05 -0.39 13 1 0.01 -0.01 0.01 -0.26 0.00 0.35 0.12 0.04 -0.24 14 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 0.10 0.08 -0.10 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 -0.03 0.00 16 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 -0.42 0.00 17 8 -0.04 0.00 -0.03 -0.02 0.00 0.25 0.00 0.16 0.00 18 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 -0.04 0.04 0.05 19 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 0.04 0.04 -0.05 4 5 6 A A A Frequencies -- 97.9820 149.9421 165.3794 Red. masses -- 6.5286 10.1516 4.0960 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4859 4.9927 16.4835 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 -0.06 -0.18 0.00 0.10 -0.04 0.01 0.10 2 6 0.15 -0.01 -0.08 -0.07 0.00 -0.12 -0.03 0.00 0.11 3 6 0.05 -0.10 -0.01 -0.04 0.00 -0.17 0.03 -0.02 -0.05 4 6 -0.05 -0.10 0.01 -0.04 0.00 -0.17 -0.03 -0.02 0.05 5 6 -0.15 -0.01 0.08 -0.07 0.00 -0.12 0.03 0.00 -0.11 6 6 -0.08 0.08 0.06 -0.18 0.00 0.10 0.04 0.01 -0.10 7 1 0.17 -0.18 0.07 -0.06 0.00 -0.03 0.14 -0.08 -0.40 8 1 0.16 0.14 -0.13 -0.25 0.00 0.25 -0.10 0.02 0.25 9 1 0.28 -0.01 -0.16 -0.03 0.00 -0.21 -0.08 0.00 0.23 10 6 0.09 -0.18 0.04 -0.08 0.00 -0.04 0.12 -0.05 -0.25 11 6 -0.09 -0.18 -0.04 -0.08 0.00 -0.04 -0.12 -0.05 0.25 12 1 -0.28 -0.01 0.16 -0.03 0.00 -0.21 0.08 0.00 -0.23 13 1 -0.16 0.14 0.13 -0.25 0.00 0.25 0.10 0.02 -0.25 14 1 -0.17 -0.18 -0.07 -0.06 0.00 -0.03 -0.14 -0.08 0.40 15 16 0.00 0.01 0.00 0.21 0.00 0.17 0.00 -0.08 0.00 16 8 0.00 -0.12 0.00 -0.17 0.00 0.27 0.00 0.15 0.00 17 8 0.00 0.45 0.00 0.38 0.00 -0.25 0.00 0.11 0.00 18 1 -0.01 -0.22 -0.10 -0.17 0.00 0.03 -0.11 0.07 0.19 19 1 0.01 -0.22 0.10 -0.17 0.00 0.03 0.11 0.07 -0.19 7 8 9 A A A Frequencies -- 227.6353 241.4564 287.6769 Red. masses -- 5.2896 13.2222 3.8462 Frc consts -- 0.1615 0.4542 0.1875 IR Inten -- 5.2492 83.8538 24.9279 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.15 0.01 0.02 0.06 -0.03 0.00 0.05 2 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 0.04 0.01 -0.11 3 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 -0.03 -0.01 -0.01 4 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 -0.03 0.01 -0.01 5 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 0.04 -0.01 -0.11 6 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 -0.03 0.00 0.05 7 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 0.11 -0.11 0.33 8 1 0.09 0.00 -0.32 -0.01 0.07 0.15 -0.06 0.00 0.11 9 1 -0.24 0.00 0.37 0.09 -0.04 0.10 0.12 0.01 -0.26 10 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 -0.01 -0.13 0.18 11 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 -0.01 0.13 0.18 12 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 0.12 -0.01 -0.26 13 1 0.09 0.00 -0.32 0.01 0.07 -0.15 -0.06 0.00 0.11 14 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 0.11 0.11 0.33 15 16 0.06 0.00 0.01 0.00 0.50 0.00 -0.08 0.00 0.02 16 8 0.20 0.00 -0.04 0.00 -0.28 0.00 0.20 0.00 -0.08 17 8 0.16 0.00 -0.19 0.00 -0.27 0.00 0.01 0.00 -0.17 18 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 -0.15 0.28 0.25 19 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 -0.15 -0.28 0.25 10 11 12 A A A Frequencies -- 366.2252 410.2162 442.5143 Red. masses -- 3.6330 2.5421 2.6364 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4904 0.5062 0.9944 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.06 -0.08 0.09 -0.07 0.07 0.14 2 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 0.08 -0.01 -0.10 3 6 0.05 0.00 0.04 0.03 0.14 -0.06 0.01 -0.10 -0.08 4 6 0.05 0.00 0.04 -0.03 0.14 0.06 -0.01 -0.10 0.08 5 6 0.06 0.02 -0.03 0.03 0.02 0.08 -0.08 -0.01 0.10 6 6 0.03 0.00 0.03 0.06 -0.08 -0.09 0.07 0.07 -0.14 7 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 -0.21 0.03 -0.03 8 1 0.03 0.00 0.04 -0.19 -0.14 0.29 -0.22 0.10 0.49 9 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 0.20 -0.01 -0.14 10 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 -0.11 0.03 0.02 11 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 0.11 0.03 -0.02 12 1 0.10 0.02 -0.13 0.12 0.02 0.15 -0.20 -0.01 0.14 13 1 0.03 0.00 0.04 0.19 -0.14 -0.29 0.22 0.10 -0.49 14 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 0.21 0.03 0.03 15 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 0.10 0.13 -0.04 19 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 -0.10 0.13 0.04 13 14 15 A A A Frequencies -- 449.2773 486.3413 558.3652 Red. masses -- 2.9833 4.8321 6.7788 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1084 0.3612 1.1516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 0.25 0.02 0.12 2 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 0.05 0.35 0.01 3 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 -0.16 0.02 -0.05 4 6 -0.10 0.01 0.23 0.18 -0.02 0.09 -0.16 -0.02 -0.05 5 6 0.05 0.03 -0.11 0.16 0.11 0.05 0.05 -0.35 0.01 6 6 -0.04 0.00 0.03 0.14 0.13 0.10 0.25 -0.02 0.12 7 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 -0.10 8 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 0.14 -0.20 0.05 9 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 0.06 0.33 -0.03 10 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 -0.14 -0.05 -0.08 11 6 0.00 0.03 -0.04 0.12 -0.17 0.06 -0.14 0.05 -0.08 12 1 0.24 0.03 -0.49 0.08 0.10 -0.02 0.06 -0.33 -0.03 13 1 0.01 -0.01 -0.06 0.17 -0.02 0.19 0.14 0.20 0.05 14 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 -0.10 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 -0.15 0.06 -0.08 19 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 -0.15 -0.06 -0.08 16 17 18 A A A Frequencies -- 708.2493 729.4447 741.3317 Red. masses -- 3.1355 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0286 3.3454 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.06 0.01 0.00 -0.01 -0.02 0.01 0.00 2 6 0.00 0.02 -0.04 0.02 -0.01 -0.02 -0.01 0.00 -0.01 3 6 -0.12 0.03 0.26 0.00 0.00 -0.01 0.01 0.00 -0.02 4 6 0.12 0.03 -0.26 0.00 0.00 -0.01 -0.01 0.00 0.02 5 6 0.00 0.02 0.04 0.02 0.01 -0.02 0.01 0.00 0.01 6 6 0.04 0.00 -0.06 0.01 0.00 -0.01 0.02 0.01 0.00 7 1 -0.02 -0.06 -0.17 0.19 -0.10 -0.38 -0.22 0.13 0.45 8 1 -0.06 -0.03 0.07 -0.09 0.00 0.21 -0.02 -0.01 -0.01 9 1 0.20 0.01 -0.53 -0.09 0.00 0.22 0.02 0.00 -0.06 10 6 0.02 -0.04 -0.03 -0.02 0.02 0.05 0.02 -0.01 -0.04 11 6 -0.02 -0.04 0.03 -0.02 -0.02 0.05 -0.02 -0.01 0.04 12 1 -0.20 0.01 0.53 -0.09 0.00 0.22 -0.02 0.00 0.06 13 1 0.06 -0.03 -0.07 -0.09 0.00 0.21 0.02 -0.01 0.01 14 1 0.02 -0.06 0.17 0.19 0.10 -0.38 0.22 0.13 -0.45 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 -0.01 0.00 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.16 0.06 0.12 -0.27 -0.15 0.31 -0.28 -0.17 0.34 19 1 0.16 0.06 -0.12 -0.27 0.15 0.32 0.28 -0.17 -0.34 19 20 21 A A A Frequencies -- 813.0164 820.6287 859.5271 Red. masses -- 1.2593 5.6164 2.7379 Frc consts -- 0.4904 2.2285 1.1917 IR Inten -- 73.9832 2.3840 6.3431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 0.27 -0.16 0.13 -0.05 0.03 -0.03 2 6 -0.03 0.00 0.06 0.06 0.22 0.03 -0.09 0.14 -0.05 3 6 0.02 0.00 -0.05 -0.11 0.01 -0.05 0.03 0.13 0.05 4 6 0.02 0.00 -0.05 0.11 0.01 0.05 0.03 -0.13 0.05 5 6 -0.03 0.00 0.06 -0.06 0.22 -0.03 -0.09 -0.14 -0.05 6 6 -0.02 0.00 0.05 -0.27 -0.16 -0.13 -0.05 -0.03 -0.03 7 1 0.13 -0.02 -0.11 -0.06 -0.03 0.09 0.53 0.03 -0.04 8 1 0.24 0.00 -0.49 0.29 -0.05 0.14 -0.14 -0.10 0.00 9 1 0.12 0.00 -0.26 -0.06 0.20 -0.09 -0.20 0.14 -0.09 10 6 0.00 0.03 0.02 -0.14 -0.05 -0.08 0.10 0.10 0.03 11 6 0.00 -0.03 0.02 0.14 -0.05 0.08 0.10 -0.10 0.03 12 1 0.12 0.00 -0.26 0.06 0.20 0.09 -0.20 -0.14 -0.09 13 1 0.24 0.00 -0.49 -0.29 -0.05 -0.14 -0.14 0.10 0.00 14 1 0.13 0.02 -0.11 0.06 -0.03 -0.09 0.53 -0.03 -0.04 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 16 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 -0.20 -0.04 0.20 0.22 -0.25 0.07 0.13 0.14 -0.07 19 1 -0.20 0.04 0.20 -0.22 -0.25 -0.07 0.13 -0.14 -0.07 22 23 24 A A A Frequencies -- 894.3096 944.5278 955.8825 Red. masses -- 1.4650 1.5137 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1307 5.6595 7.1886 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.06 0.04 -0.02 -0.02 -0.02 -0.02 0.03 2 6 0.03 0.03 -0.10 0.02 -0.06 0.05 -0.04 0.09 0.00 3 6 -0.03 0.00 0.06 -0.02 0.01 0.01 0.04 -0.02 -0.05 4 6 0.03 0.00 -0.06 -0.02 -0.01 0.01 -0.04 -0.02 0.05 5 6 -0.03 0.03 0.10 0.02 0.06 0.05 0.04 0.09 0.00 6 6 -0.03 -0.01 0.06 0.04 0.02 -0.02 0.02 -0.02 -0.03 7 1 -0.11 -0.02 -0.06 0.31 0.05 0.20 -0.33 -0.06 -0.21 8 1 -0.16 -0.03 0.31 -0.04 0.04 0.22 0.03 -0.14 -0.20 9 1 -0.27 0.03 0.48 0.13 -0.06 -0.15 -0.05 0.08 -0.11 10 6 0.01 -0.03 0.01 -0.05 0.07 -0.07 0.04 -0.07 0.07 11 6 -0.01 -0.03 -0.01 -0.05 -0.07 -0.07 -0.04 -0.07 -0.07 12 1 0.27 0.03 -0.48 0.13 0.06 -0.15 0.05 0.08 0.11 13 1 0.16 -0.03 -0.31 -0.04 -0.04 0.22 -0.03 -0.14 0.20 14 1 0.11 -0.02 0.06 0.31 -0.05 0.20 0.33 -0.06 0.21 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 0.01 0.00 0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 18 1 -0.14 0.08 0.08 -0.30 0.39 0.01 -0.30 0.39 0.01 19 1 0.14 0.08 -0.08 -0.30 -0.39 0.01 0.30 0.39 -0.01 25 26 27 A A A Frequencies -- 956.6637 976.2010 985.6468 Red. masses -- 1.6690 2.9035 1.6946 Frc consts -- 0.8999 1.6303 0.9700 IR Inten -- 21.3484 194.9003 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 0.06 0.00 -0.13 2 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 -0.05 0.01 0.08 3 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 0.01 0.00 -0.03 4 6 -0.01 0.00 0.01 0.03 0.02 -0.05 -0.01 0.00 0.03 5 6 0.06 0.04 -0.08 -0.04 0.00 0.07 0.05 0.01 -0.08 6 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 -0.06 0.00 0.13 7 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 -0.06 0.00 -0.02 8 1 0.19 0.03 -0.32 -0.08 0.01 0.17 -0.26 -0.03 0.51 9 1 -0.17 -0.03 0.43 0.19 -0.01 -0.30 0.15 0.01 -0.33 10 6 -0.04 0.00 -0.02 -0.03 -0.05 0.06 0.01 -0.01 0.01 11 6 -0.04 0.00 -0.02 -0.03 0.05 0.06 -0.01 -0.01 -0.01 12 1 -0.17 0.03 0.43 0.19 0.01 -0.30 -0.15 0.01 0.33 13 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 0.26 -0.03 -0.51 14 1 0.18 0.05 -0.07 0.02 0.15 -0.39 0.06 0.00 0.02 15 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 16 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 17 8 -0.07 0.00 -0.04 -0.19 0.00 -0.09 0.00 0.00 0.00 18 1 0.03 0.21 -0.16 0.25 -0.06 -0.17 -0.02 0.07 -0.03 19 1 0.03 -0.21 -0.16 0.25 0.06 -0.17 0.02 0.07 0.03 28 29 30 A A A Frequencies -- 1025.1327 1049.1280 1103.5138 Red. masses -- 1.7313 1.1966 1.8017 Frc consts -- 1.0720 0.7760 1.2927 IR Inten -- 38.3846 2.1915 3.3077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.08 0.15 -0.03 2 6 -0.01 0.03 -0.02 0.00 -0.01 0.01 0.02 0.06 0.01 3 6 -0.01 0.00 0.03 0.00 0.00 -0.03 0.01 -0.04 0.01 4 6 -0.01 0.00 0.03 0.00 0.00 0.03 0.01 0.04 0.01 5 6 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 0.02 -0.06 0.01 6 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.15 -0.03 7 1 -0.25 0.15 0.36 0.29 -0.11 -0.31 0.04 0.01 0.03 8 1 -0.02 -0.05 -0.03 0.01 0.03 0.02 0.02 0.31 0.01 9 1 -0.09 0.03 0.05 0.03 -0.01 -0.01 0.53 0.06 0.27 10 6 0.07 0.02 -0.04 -0.06 0.02 0.06 0.00 0.01 -0.01 11 6 0.07 -0.02 -0.04 0.06 0.02 -0.06 0.00 -0.01 -0.01 12 1 -0.09 -0.03 0.05 -0.03 -0.01 0.01 0.53 -0.06 0.27 13 1 -0.02 0.05 -0.03 -0.01 0.03 -0.02 0.02 -0.31 0.01 14 1 -0.25 -0.15 0.35 -0.29 -0.11 0.31 0.04 -0.01 0.03 15 16 0.06 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.30 -0.19 0.35 -0.32 -0.22 0.38 -0.05 0.03 0.02 19 1 -0.30 0.19 0.35 0.32 -0.22 -0.38 -0.05 -0.03 0.02 31 32 33 A A A Frequencies -- 1165.0150 1193.3598 1223.1903 Red. masses -- 1.3488 1.0583 17.7478 Frc consts -- 1.0786 0.8880 15.6453 IR Inten -- 11.2420 1.5608 220.8460 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 -0.07 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 3 6 -0.04 0.07 -0.03 -0.02 0.04 -0.01 0.00 0.00 0.01 4 6 0.04 0.07 0.03 -0.02 -0.04 -0.01 0.00 0.00 0.01 5 6 0.00 -0.07 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 -0.17 -0.03 -0.06 -0.03 0.00 0.00 0.05 -0.02 -0.02 8 1 0.24 0.51 0.11 0.26 0.57 0.13 -0.01 -0.02 0.01 9 1 -0.30 -0.06 -0.15 -0.26 0.02 -0.13 0.00 -0.01 0.02 10 6 -0.01 -0.05 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.01 11 6 0.01 -0.05 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 12 1 0.30 -0.05 0.15 -0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 -0.24 0.51 -0.11 0.26 -0.57 0.13 -0.01 0.02 0.01 14 1 0.17 -0.03 0.06 -0.03 0.00 0.00 0.05 0.02 -0.02 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 -0.15 0.00 -0.54 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 18 1 -0.03 0.05 0.01 0.01 -0.04 0.01 0.13 0.13 -0.19 19 1 0.03 0.05 -0.01 0.01 0.04 0.01 0.13 -0.13 -0.19 34 35 36 A A A Frequencies -- 1268.8133 1304.7016 1314.1155 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4136 56.0404 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 0.05 -0.01 2 6 -0.01 -0.03 0.00 0.04 -0.03 0.02 0.01 0.02 0.00 3 6 -0.05 0.08 -0.03 0.02 0.05 0.00 0.06 -0.01 0.03 4 6 0.05 0.08 0.03 -0.02 0.05 0.00 0.06 0.01 0.03 5 6 0.01 -0.03 0.00 -0.04 -0.03 -0.02 0.01 -0.02 0.00 6 6 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 -0.05 -0.01 7 1 -0.07 -0.01 0.00 -0.43 -0.01 -0.28 -0.38 -0.01 -0.26 8 1 0.05 0.07 0.02 -0.10 -0.20 -0.05 -0.05 -0.03 -0.02 9 1 0.61 -0.04 0.29 0.00 -0.02 0.00 -0.18 0.02 -0.09 10 6 0.00 -0.03 0.01 0.01 0.00 0.01 0.02 0.01 0.00 11 6 0.00 -0.03 -0.01 -0.01 0.00 -0.01 0.02 -0.01 0.00 12 1 -0.61 -0.04 -0.29 0.00 -0.02 0.00 -0.18 -0.02 -0.09 13 1 -0.05 0.07 -0.02 0.10 -0.20 0.05 -0.05 0.03 -0.02 14 1 0.07 -0.01 0.00 0.43 -0.01 0.28 -0.38 0.01 -0.26 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 -0.05 0.12 0.00 0.15 -0.39 0.02 -0.19 0.45 0.00 19 1 0.05 0.12 0.00 -0.15 -0.39 -0.02 -0.19 -0.45 0.00 37 38 39 A A A Frequencies -- 1354.7709 1381.9414 1449.3212 Red. masses -- 2.0054 1.9509 6.6478 Frc consts -- 2.1686 2.1952 8.2273 IR Inten -- 0.1101 1.9069 28.9054 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.02 -0.02 0.15 -0.01 -0.03 0.17 -0.02 2 6 0.10 -0.08 0.05 0.06 0.00 0.03 0.19 -0.11 0.10 3 6 -0.06 0.08 -0.04 0.05 -0.07 0.02 -0.17 0.36 -0.08 4 6 0.06 0.08 0.04 0.05 0.07 0.02 -0.17 -0.36 -0.08 5 6 -0.10 -0.08 -0.05 0.06 0.00 0.03 0.19 0.11 0.10 6 6 -0.04 0.07 -0.02 -0.02 -0.15 -0.01 -0.03 -0.17 -0.02 7 1 0.17 -0.04 0.14 0.26 -0.04 0.17 -0.26 0.03 -0.10 8 1 -0.20 -0.45 -0.10 -0.13 -0.14 -0.06 -0.22 -0.31 -0.11 9 1 -0.19 -0.05 -0.09 -0.47 0.02 -0.23 0.02 -0.04 0.00 10 6 -0.06 -0.06 -0.01 -0.07 -0.04 -0.03 0.04 -0.02 0.02 11 6 0.06 -0.06 0.01 -0.07 0.04 -0.03 0.04 0.02 0.02 12 1 0.19 -0.05 0.09 -0.47 -0.02 -0.23 0.02 0.04 0.00 13 1 0.20 -0.45 0.10 -0.13 0.14 -0.06 -0.22 0.31 -0.11 14 1 -0.17 -0.04 -0.14 0.26 0.04 0.17 -0.26 -0.03 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.31 0.02 0.01 -0.21 0.01 0.02 -0.07 0.02 19 1 0.10 0.31 -0.02 0.01 0.21 0.01 0.02 0.07 0.02 40 41 42 A A A Frequencies -- 1532.3802 1640.6086 1651.9939 Red. masses -- 7.0139 9.5786 9.8628 Frc consts -- 9.7038 15.1902 15.8587 IR Inten -- 73.3801 3.5672 2.3334 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.04 -0.08 -0.05 -0.04 0.28 0.32 0.14 2 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 3 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 4 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.06 -0.05 5 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 6 6 0.08 -0.02 0.04 0.09 -0.05 0.04 0.28 -0.32 0.14 7 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 8 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 9 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 10 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 11 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 12 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 13 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 14 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.06 -0.03 15 16 -0.02 0.00 0.02 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 19 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 43 44 45 A A A Frequencies -- 1729.2775 2698.7270 2702.1277 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8926 4.6943 4.7117 IR Inten -- 0.4876 17.2383 90.0524 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.02 0.00 0.07 0.36 -0.07 0.07 0.38 -0.07 8 1 0.03 -0.27 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 9 1 0.08 -0.17 0.03 0.00 -0.03 0.00 0.00 -0.02 0.00 10 6 -0.01 -0.02 -0.01 0.03 -0.04 0.04 0.03 -0.04 0.04 11 6 0.01 -0.02 0.01 -0.03 -0.04 -0.04 0.03 0.04 0.04 12 1 -0.08 -0.17 -0.03 0.00 -0.03 0.00 0.00 0.02 0.00 13 1 -0.03 -0.27 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 -0.07 0.36 0.07 0.07 -0.38 -0.07 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 0.00 -0.02 0.39 0.15 0.42 -0.38 -0.14 -0.41 19 1 -0.01 0.00 0.02 -0.39 0.15 -0.42 -0.38 0.14 -0.42 46 47 48 A A A Frequencies -- 2744.0356 2748.4197 2753.7109 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4724 53.1537 58.9619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.02 -0.03 0.01 -0.01 0.03 -0.02 0.01 2 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 6 6 0.03 0.02 0.02 -0.03 -0.01 -0.01 -0.03 -0.02 -0.01 7 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.02 -0.16 0.04 8 1 0.42 -0.24 0.21 0.33 -0.19 0.16 -0.36 0.20 -0.17 9 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 13 1 -0.42 -0.24 -0.21 0.33 0.19 0.16 0.36 0.20 0.17 14 1 0.00 0.01 0.00 0.00 0.03 0.01 0.02 -0.16 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.02 -0.03 -0.01 -0.03 0.08 0.04 0.09 19 1 -0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.08 0.04 -0.09 49 50 51 A A A Frequencies -- 2761.0156 2761.6561 2770.5877 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8336 4.7838 IR Inten -- 421.0818 249.3681 21.1398 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 0.01 -0.01 0.01 2 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 6 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 0.01 0.01 0.01 7 1 0.07 0.55 -0.12 0.03 0.23 -0.05 0.06 0.52 -0.12 8 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 -0.16 0.09 -0.08 9 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 10 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 11 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.01 12 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 13 1 0.10 0.06 0.05 0.43 0.25 0.21 -0.16 -0.09 -0.08 14 1 -0.07 0.56 0.12 0.03 -0.22 -0.05 0.06 -0.52 -0.12 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 -0.23 -0.11 -0.26 0.11 0.05 0.12 0.23 0.11 0.26 19 1 0.23 -0.11 0.26 0.11 -0.05 0.12 0.23 -0.11 0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.980342574.030772756.80937 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 -0.00001 Z -0.02126 0.00001 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): 2.00531 0.70113 0.65465 1 imaginary frequencies ignored. Zero-point vibrational energy 345406.0 (Joules/Mol) 82.55402 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.95 111.87 140.97 215.73 237.94 (Kelvin) 327.52 347.40 413.90 526.92 590.21 636.68 646.41 699.74 803.36 1019.01 1049.51 1066.61 1169.75 1180.70 1236.67 1286.71 1358.96 1375.30 1376.42 1404.53 1418.12 1474.94 1509.46 1587.71 1676.19 1716.98 1759.90 1825.54 1877.17 1890.72 1949.21 1988.30 2085.25 2204.75 2360.47 2376.85 2488.04 3882.86 3887.75 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= 0.095061 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 38.333 100.776 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 29.275 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 1.362 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 0.188449D-43 -43.724807 -100.680088 Total V=0 0.613253D+17 16.787640 38.654969 Vib (Bot) 0.243336D-57 -57.613794 -132.660663 Vib (Bot) 1 0.279937D+01 0.447061 1.029395 Vib (Bot) 2 0.264948D+01 0.423161 0.974365 Vib (Bot) 3 0.209535D+01 0.321257 0.739722 Vib (Bot) 4 0.135234D+01 0.131085 0.301835 Vib (Bot) 5 0.122038D+01 0.086496 0.199164 Vib (Bot) 6 0.866128D+00 -0.062418 -0.143723 Vib (Bot) 7 0.811535D+00 -0.090693 -0.208827 Vib (Bot) 8 0.665590D+00 -0.176793 -0.407082 Vib (Bot) 9 0.498400D+00 -0.302422 -0.696352 Vib (Bot) 10 0.431220D+00 -0.365301 -0.841136 Vib (Bot) 11 0.389874D+00 -0.409076 -0.941932 Vib (Bot) 12 0.381920D+00 -0.418028 -0.962545 Vib (Bot) 13 0.342012D+00 -0.465959 -1.072910 Vib (Bot) 14 0.278796D+00 -0.554714 -1.277276 Vib (V=0) 0.791867D+03 2.898652 6.674393 Vib (V=0) 1 0.334367D+01 0.524224 1.207070 Vib (V=0) 2 0.319625D+01 0.504641 1.161978 Vib (V=0) 3 0.265418D+01 0.423931 0.976137 Vib (V=0) 4 0.194181D+01 0.288207 0.663621 Vib (V=0) 5 0.181884D+01 0.259794 0.598197 Vib (V=0) 6 0.150009D+01 0.176117 0.405524 Vib (V=0) 7 0.145320D+01 0.162325 0.373768 Vib (V=0) 8 0.133247D+01 0.124658 0.287036 Vib (V=0) 9 0.120598D+01 0.081339 0.187289 Vib (V=0) 10 0.116027D+01 0.064558 0.148649 Vib (V=0) 11 0.113404D+01 0.054627 0.125783 Vib (V=0) 12 0.112918D+01 0.052762 0.121488 Vib (V=0) 13 0.110578D+01 0.043670 0.100553 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904635D+06 5.956473 13.715286 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000293 0.000000441 0.000000102 2 6 -0.000000597 0.000000166 -0.000001029 3 6 0.000003858 0.000001984 0.000000651 4 6 -0.000000079 -0.000001181 -0.000000239 5 6 -0.000000232 -0.000000023 -0.000000350 6 6 0.000000014 -0.000000459 0.000000032 7 1 0.000000964 -0.000001178 -0.000000224 8 1 -0.000000042 -0.000000009 0.000000000 9 1 0.000000033 -0.000000007 0.000000042 10 6 -0.000005722 0.000001001 0.000002810 11 6 -0.000000158 0.000000692 -0.000000167 12 1 0.000000025 -0.000000015 -0.000000046 13 1 0.000000023 0.000000023 -0.000000038 14 1 0.000000118 -0.000000248 0.000000656 15 16 0.000000639 -0.000002235 -0.000000697 16 8 -0.000000232 0.000000549 0.000000992 17 8 -0.000000752 0.000000371 -0.000000129 18 1 0.000000681 0.000000516 -0.000000817 19 1 0.000001165 -0.000000389 -0.000001550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005722 RMS 0.000001193 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002894 RMS 0.000000483 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 --- -0.04129 0.00508 0.00669 0.00720 0.00849 Eigenvalues --- 0.00884 0.01085 0.01551 0.01610 0.01758 Eigenvalues --- 0.01911 0.02047 0.02239 0.02321 0.02529 Eigenvalues --- 0.02845 0.02968 0.03034 0.03714 0.04034 Eigenvalues --- 0.04241 0.04809 0.05360 0.07798 0.10317 Eigenvalues --- 0.10928 0.11026 0.11050 0.11200 0.12309 Eigenvalues --- 0.14793 0.14928 0.15972 0.22670 0.25613 Eigenvalues --- 0.25998 0.26198 0.26964 0.27245 0.27644 Eigenvalues --- 0.27989 0.31080 0.35673 0.39081 0.42830 Eigenvalues --- 0.49753 0.52298 0.56388 0.60225 0.63731 Eigenvalues --- 0.70433 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D29 1 0.55630 0.53498 -0.29715 -0.25692 0.23783 D32 R21 A30 A29 R7 1 0.18703 0.12516 -0.11384 -0.10953 -0.09875 Angle between quadratic step and forces= 63.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75870 0.00000 0.00000 0.00000 0.00000 2.75870 R7 2.59702 0.00000 0.00000 0.00001 0.00001 2.59703 R8 2.75390 0.00000 0.00000 0.00000 0.00000 2.75391 R9 2.59704 0.00000 0.00000 -0.00001 -0.00001 2.59703 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47489 0.00000 0.00000 -0.00005 -0.00005 4.47484 R15 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47470 0.00000 0.00000 0.00013 0.00013 4.47484 R18 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R19 2.69085 0.00000 0.00000 0.00000 0.00000 2.69085 R20 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R21 4.68526 0.00000 0.00000 0.00001 0.00001 4.68526 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11852 0.00000 0.00000 0.00000 0.00000 2.11851 A9 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A10 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A11 2.09113 0.00000 0.00000 0.00001 0.00001 2.09115 A12 2.11852 0.00000 0.00000 -0.00001 -0.00001 2.11851 A13 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A20 1.59438 0.00000 0.00000 0.00003 0.00003 1.59440 A21 2.16691 0.00000 0.00000 -0.00001 -0.00001 2.16689 A22 1.97789 0.00000 0.00000 0.00000 0.00000 1.97789 A23 1.95091 0.00000 0.00000 0.00000 0.00000 1.95092 A24 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A25 1.59442 0.00000 0.00000 -0.00002 -0.00002 1.59440 A26 2.16689 0.00000 0.00000 0.00001 0.00001 2.16689 A27 1.97788 0.00000 0.00000 0.00001 0.00001 1.97789 A28 1.95091 0.00000 0.00000 0.00001 0.00001 1.95092 A29 1.44617 0.00000 0.00000 -0.00003 -0.00003 1.44614 A30 1.27900 0.00000 0.00000 0.00000 0.00000 1.27900 A31 1.98240 0.00000 0.00000 0.00002 0.00002 1.98242 A32 1.86941 0.00000 0.00000 -0.00001 -0.00001 1.86940 A33 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A34 1.86942 0.00000 0.00000 -0.00001 -0.00001 1.86940 A35 1.18662 0.00000 0.00000 -0.00001 -0.00001 1.18662 A36 2.24419 0.00000 0.00000 0.00000 0.00000 2.24419 A37 2.43123 0.00000 0.00000 0.00002 0.00002 2.43125 A38 1.47367 0.00000 0.00000 -0.00001 -0.00001 1.47366 D1 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D2 -3.13349 0.00000 0.00000 0.00000 0.00000 -3.13348 D3 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D4 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D7 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.02535 0.00000 0.00000 0.00000 0.00000 -0.02534 D10 -2.98483 0.00000 0.00000 0.00000 0.00000 -2.98483 D11 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D12 0.17392 0.00000 0.00000 0.00000 0.00000 0.17392 D13 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D14 -2.96242 0.00000 0.00000 -0.00002 -0.00002 -2.96244 D15 2.96245 0.00000 0.00000 -0.00001 -0.00001 2.96244 D16 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D17 0.09464 0.00000 0.00000 -0.00001 -0.00001 0.09463 D18 2.16298 0.00000 0.00000 0.00000 0.00000 2.16298 D19 -2.68414 0.00000 0.00000 0.00005 0.00005 -2.68408 D20 -2.86156 0.00000 0.00000 -0.00001 -0.00001 -2.86157 D21 -0.79322 0.00000 0.00000 0.00000 0.00000 -0.79322 D22 0.64285 0.00000 0.00000 0.00005 0.00005 0.64290 D23 0.02534 0.00000 0.00000 0.00001 0.00001 0.02534 D24 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D25 2.98481 0.00000 0.00000 0.00002 0.00002 2.98483 D26 -0.17394 0.00000 0.00000 0.00002 0.00002 -0.17392 D27 2.86159 0.00000 0.00000 -0.00002 -0.00002 2.86157 D28 0.79324 0.00000 0.00000 -0.00001 -0.00001 0.79322 D29 -0.64294 0.00000 0.00000 0.00003 0.00003 -0.64290 D30 -0.09460 0.00000 0.00000 -0.00003 -0.00003 -0.09463 D31 -2.16295 0.00000 0.00000 -0.00003 -0.00003 -2.16298 D32 2.68407 0.00000 0.00000 0.00002 0.00002 2.68408 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D35 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 0.87975 0.00000 0.00000 -0.00002 -0.00002 0.87973 D38 -1.02175 0.00000 0.00000 -0.00001 -0.00001 -1.02176 D39 2.68154 0.00000 0.00000 -0.00003 -0.00003 2.68151 D40 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D41 1.16085 0.00000 0.00000 -0.00001 -0.00001 1.16084 D42 -1.41904 0.00000 0.00000 -0.00003 -0.00003 -1.41907 D43 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D44 1.02172 0.00000 0.00000 0.00003 0.00003 1.02176 D45 -2.68153 0.00000 0.00000 0.00002 0.00002 -2.68151 D46 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D47 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D48 -1.16088 0.00000 0.00000 0.00004 0.00004 -1.16084 D49 1.41905 0.00000 0.00000 0.00002 0.00002 1.41907 D50 2.75377 0.00000 0.00000 0.00002 0.00002 2.75379 D51 1.28906 0.00000 0.00000 0.00002 0.00002 1.28909 D52 -3.09266 0.00000 0.00000 0.00004 0.00004 -3.09261 D53 -0.51273 0.00000 0.00000 0.00003 0.00003 -0.51270 D54 0.82200 0.00000 0.00000 0.00002 0.00002 0.82202 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000125 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-2.512454D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,10) 1.084 -DE/DX = 0.0 ! ! R14 R(10,15) 2.368 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0859 -DE/DX = 0.0 ! ! R16 R(11,14) 1.084 -DE/DX = 0.0 ! ! R17 R(11,15) 2.3679 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! R21 R(15,19) 2.4793 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5943 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6235 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7817 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4121 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4377 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.1427 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9774 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.3821 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.8138 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9778 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8131 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3823 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.412 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.1428 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4376 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.7817 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.6235 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.1931 -DE/DX = 0.0 ! ! A20 A(3,10,15) 91.351 -DE/DX = 0.0 ! ! A21 A(3,10,19) 124.1546 -DE/DX = 0.0 ! ! A22 A(7,10,15) 113.3247 -DE/DX = 0.0 ! ! A23 A(7,10,19) 111.779 -DE/DX = 0.0 ! ! A24 A(4,11,14) 121.1925 -DE/DX = 0.0 ! ! A25 A(4,11,15) 91.3535 -DE/DX = 0.0 ! ! A26 A(4,11,18) 124.1535 -DE/DX = 0.0 ! ! A27 A(14,11,15) 113.3241 -DE/DX = 0.0 ! ! A28 A(14,11,18) 111.7789 -DE/DX = 0.0 ! ! A29 A(15,11,18) 82.8597 -DE/DX = 0.0 ! ! A30 A(10,15,11) 73.2814 -DE/DX = 0.0 ! ! A31 A(10,15,16) 113.5829 -DE/DX = 0.0 ! ! A32 A(10,15,17) 107.1093 -DE/DX = 0.0 ! ! A33 A(11,15,16) 113.5841 -DE/DX = 0.0 ! ! A34 A(11,15,17) 107.1097 -DE/DX = 0.0 ! ! A35 A(11,15,19) 67.9885 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5824 -DE/DX = 0.0 ! ! A37 A(16,15,19) 139.2993 -DE/DX = 0.0 ! ! A38 A(17,15,19) 84.4349 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4897 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.5356 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8019 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1729 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0002 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7195 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7192 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0001 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.4523 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -171.0183 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5307 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 9.9646 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0005 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -169.7342 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 169.7359 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0012 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 5.4224 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 123.9295 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -153.7897 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -163.9552 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -45.4482 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 36.8327 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.4517 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.5311 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 171.0168 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -9.966 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 163.9569 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 45.4491 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) -36.8375 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -5.42 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -123.9277 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) 153.7856 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4897 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 178.802 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.5353 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.173 -DE/DX = 0.0 ! ! D37 D(3,10,15,11) 50.4058 -DE/DX = 0.0 ! ! D38 D(3,10,15,16) -58.5418 -DE/DX = 0.0 ! ! D39 D(3,10,15,17) 153.6411 -DE/DX = 0.0 ! ! D40 D(7,10,15,11) 175.4595 -DE/DX = 0.0 ! ! D41 D(7,10,15,16) 66.512 -DE/DX = 0.0 ! ! D42 D(7,10,15,17) -81.3051 -DE/DX = 0.0 ! ! D43 D(4,11,15,10) -50.4055 -DE/DX = 0.0 ! ! D44 D(4,11,15,16) 58.5405 -DE/DX = 0.0 ! ! D45 D(4,11,15,17) -153.6404 -DE/DX = 0.0 ! ! D46 D(4,11,15,19) -77.1663 -DE/DX = 0.0 ! ! D47 D(14,11,15,10) -175.4597 -DE/DX = 0.0 ! ! D48 D(14,11,15,16) -66.5137 -DE/DX = 0.0 ! ! D49 D(14,11,15,17) 81.3055 -DE/DX = 0.0 ! ! D50 D(14,11,15,19) 157.7795 -DE/DX = 0.0 ! ! D51 D(18,11,15,10) 73.8578 -DE/DX = 0.0 ! ! D52 D(18,11,15,16) -177.1962 -DE/DX = 0.0 ! ! D53 D(18,11,15,17) -29.377 -DE/DX = 0.0 ! ! D54 D(18,11,15,19) 47.097 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RPM6|ZDO|C8H8O2S1|MPG15|20-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||ch elo_ts_calc||0,1|C,2.8510098702,-0.7516576704,0.4261920635|C,1.7940308 541,-1.4199388719,-0.0953278819|C,0.6527786552,-0.7126503081,-0.661919 5162|C,0.6636666,0.746649076,-0.6236368806|C,1.8151143587,1.4061716687 ,-0.0212018975|C,2.8618097885,0.6957872892,0.4641556884|H,-0.617940891 5,-2.4353271866,-0.8184777521|H,3.7145124201,-1.2768004091,0.833221631 |H,1.7681640968,-2.5091448951,-0.1240344722|C,-0.4939757558,-1.3781345 984,-1.0235073412|C,-0.4729181933,1.447188206,-0.9493689303|H,1.805501 3139,2.4956494841,0.0072370983|H,3.7328879366,1.1859389196,0.897812501 8|H,-0.5811724967,2.493917719,-0.6891654159|S,-1.8071159918,0.00871318 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