Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7884. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\endo pm6 opt+freq ts.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.71784 0.2778 0.86619 C 1.82312 1.2339 0.52723 C 0.72292 0.96594 -0.39402 C 0.57446 -0.39636 -0.9134 C 1.57459 -1.38544 -0.50099 C 2.58902 -1.06537 0.33319 H 3.54695 0.47845 1.5405 H 1.89875 2.24686 0.92342 H 1.46478 -2.39193 -0.90242 H 3.33547 -1.80027 0.63348 O -1.7734 1.12569 0.32684 O -1.89958 -1.32757 1.25503 C -0.22011 1.92455 -0.64739 C -0.50491 -0.77554 -1.65164 H -1.16695 -0.08443 -2.14999 H -0.66345 -1.79888 -1.95615 H -0.22165 2.88067 -0.13668 H -0.91169 1.88042 -1.48287 S -2.0975 -0.27955 0.32254 Add virtual bond connecting atoms C13 and O11 Dist= 3.78D+00. Add virtual bond connecting atoms H18 and O11 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3526 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4508 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0874 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4598 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0903 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4655 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.3684 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4658 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3615 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3518 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0897 calculate D2E/DX2 analytically ! ! R13 R(11,13) 2.0 calculate D2E/DX2 analytically ! ! R14 R(11,18) 2.1418 calculate D2E/DX2 analytically ! ! R15 R(11,19) 1.4421 calculate D2E/DX2 analytically ! ! R16 R(12,19) 1.4167 calculate D2E/DX2 analytically ! ! R17 R(13,17) 1.084 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.0855 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.079 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0794 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2401 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.9607 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.7988 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7985 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3168 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.8813 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0769 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 120.5085 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 121.0496 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.2849 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 122.0973 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.3664 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7269 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.8125 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4601 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.834 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.5367 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.629 calculate D2E/DX2 analytically ! ! A19 A(13,11,19) 124.215 calculate D2E/DX2 analytically ! ! A20 A(18,11,19) 115.5484 calculate D2E/DX2 analytically ! ! A21 A(3,13,11) 99.5099 calculate D2E/DX2 analytically ! ! A22 A(3,13,17) 122.1176 calculate D2E/DX2 analytically ! ! A23 A(3,13,18) 123.5813 calculate D2E/DX2 analytically ! ! A24 A(11,13,17) 96.9905 calculate D2E/DX2 analytically ! ! A25 A(17,13,18) 113.4279 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 123.948 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 122.2378 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 112.7573 calculate D2E/DX2 analytically ! ! A29 A(11,19,12) 133.4306 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.169 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.5242 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.0675 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.2393 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.357 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.8599 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.4161 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.367 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 2.3303 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,13) 175.4669 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -178.3336 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,13) -5.197 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.9662 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 172.2894 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,5) -175.0638 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,14) -0.8083 calculate D2E/DX2 analytically ! ! D17 D(2,3,13,11) -108.3404 calculate D2E/DX2 analytically ! ! D18 D(2,3,13,17) -3.8123 calculate D2E/DX2 analytically ! ! D19 D(2,3,13,18) 164.7812 calculate D2E/DX2 analytically ! ! D20 D(4,3,13,11) 64.59 calculate D2E/DX2 analytically ! ! D21 D(4,3,13,17) 169.1182 calculate D2E/DX2 analytically ! ! D22 D(4,3,13,18) -22.2883 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.5566 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.1792 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) -173.8036 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) 6.4606 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,15) 18.536 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,16) -174.0815 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -167.3817 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 0.0008 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.6403 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.5855 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.6361 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.1381 calculate D2E/DX2 analytically ! ! D35 D(19,11,13,3) -40.5073 calculate D2E/DX2 analytically ! ! D36 D(19,11,13,17) -164.8155 calculate D2E/DX2 analytically ! ! D37 D(13,11,19,12) 101.6276 calculate D2E/DX2 analytically ! ! D38 D(18,11,19,12) 135.1044 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.717835 0.277796 0.866194 2 6 0 1.823119 1.233904 0.527231 3 6 0 0.722921 0.965940 -0.394016 4 6 0 0.574458 -0.396357 -0.913399 5 6 0 1.574590 -1.385439 -0.500989 6 6 0 2.589018 -1.065369 0.333190 7 1 0 3.546950 0.478446 1.540495 8 1 0 1.898746 2.246859 0.923424 9 1 0 1.464784 -2.391934 -0.902418 10 1 0 3.335467 -1.800273 0.633481 11 8 0 -1.773397 1.125692 0.326836 12 8 0 -1.899577 -1.327568 1.255031 13 6 0 -0.220108 1.924550 -0.647392 14 6 0 -0.504908 -0.775540 -1.651640 15 1 0 -1.166946 -0.084427 -2.149987 16 1 0 -0.663447 -1.798881 -1.956152 17 1 0 -0.221651 2.880665 -0.136676 18 1 0 -0.911685 1.880420 -1.482868 19 16 0 -2.097498 -0.279549 0.322543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352610 0.000000 3 C 2.457916 1.459773 0.000000 4 C 2.866269 2.508450 1.465487 0.000000 5 C 2.437734 2.824882 2.503151 1.465820 0.000000 6 C 1.450786 2.431236 2.852606 2.461709 1.351800 7 H 1.087370 2.137525 3.457618 3.952542 3.395869 8 H 2.133399 1.090306 2.181505 3.480553 3.915050 9 H 3.438835 3.913950 3.476227 2.185207 1.089144 10 H 2.180366 3.391860 3.941203 3.462223 2.135368 11 O 4.602282 3.603720 2.603220 3.060595 4.266156 12 O 4.903966 4.577040 3.854482 3.419078 3.893172 13 C 3.692459 2.455913 1.368370 2.467530 3.768077 14 C 4.223160 3.768959 2.474254 1.361547 2.453627 15 H 4.931539 4.224450 2.785373 2.158457 3.453671 16 H 4.869424 4.641981 3.465043 2.141685 2.701341 17 H 4.052315 2.708077 2.150491 3.460630 4.643151 18 H 4.610847 3.455088 2.166520 2.777882 4.220365 19 S 4.877871 4.207574 3.165354 2.946277 3.922426 6 7 8 9 10 6 C 0.000000 7 H 2.181418 0.000000 8 H 3.434488 2.494922 0.000000 9 H 2.133168 4.306079 5.004041 0.000000 10 H 1.089699 2.461699 4.304360 2.491687 0.000000 11 O 4.881747 5.495270 3.885559 4.936656 5.895404 12 O 4.589774 5.745244 5.226256 4.135987 5.292963 13 C 4.218097 4.590075 2.657233 4.640682 5.306322 14 C 3.687266 5.308461 4.641487 2.655890 4.584794 15 H 4.608219 6.013094 4.927395 3.715780 5.564490 16 H 4.044460 5.927917 5.587916 2.447741 4.764191 17 H 4.867424 4.773459 2.453896 5.588446 5.929369 18 H 4.922465 5.566478 3.717935 4.923163 6.005392 19 S 4.751953 5.823895 4.765896 4.318860 5.650344 11 12 13 14 15 11 O 0.000000 12 O 2.626014 0.000000 13 C 2.000000 4.125058 0.000000 14 C 3.022931 3.270867 2.894842 0.000000 15 H 2.822556 3.698148 2.681470 1.079019 0.000000 16 H 3.872615 3.473017 3.971567 1.079393 1.797341 17 H 2.388030 4.739357 1.083969 3.967768 3.706585 18 H 2.141773 4.331652 1.085471 2.692225 2.090653 19 S 1.442138 1.416704 3.053428 2.584521 2.649038 16 17 18 19 16 H 0.000000 17 H 5.040221 0.000000 18 H 3.717913 1.813524 0.000000 19 S 3.091492 3.703598 3.054689 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 -2.717835 0.277796 -0.866194 2 6 0 -1.823119 1.233904 -0.527231 3 6 0 -0.722921 0.965940 0.394016 4 6 0 -0.574458 -0.396357 0.913399 5 6 0 -1.574590 -1.385439 0.500989 6 6 0 -2.589018 -1.065369 -0.333190 7 1 0 -3.546950 0.478446 -1.540495 8 1 0 -1.898746 2.246859 -0.923424 9 1 0 -1.464784 -2.391934 0.902418 10 1 0 -3.335467 -1.800273 -0.633481 11 8 0 1.773397 1.125692 -0.326836 12 8 0 1.899577 -1.327568 -1.255031 13 6 0 0.220108 1.924550 0.647392 14 6 0 0.504908 -0.775540 1.651640 15 1 0 1.166946 -0.084427 2.149987 16 1 0 0.663447 -1.798881 1.956152 17 1 0 0.221651 2.880665 0.136676 18 1 0 0.911685 1.880420 1.482868 19 16 0 2.097498 -0.279549 -0.322543 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6180784 0.7836186 0.6875677 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.135963676311 0.524958278935 -1.636869502371 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 -3.445195551284 2.331740628835 -0.996322263190 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 -1.366122616443 1.825362149357 0.744582267553 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 -1.085568089190 -0.749006079611 1.726073895629 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 -2.975543581423 -2.618100268023 0.946731941166 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 -4.892534710299 -2.013255711337 -0.629637914639 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 -6.702763976121 0.904131756663 -2.911113723502 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 -3.588109956077 4.245948157311 -1.745018528956 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.768040227687 -4.520100162761 1.705322812964 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -6.303118829680 -3.402023069072 -1.197105664809 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 O11 Shell 11 SP 6 bf 29 - 32 3.351234730502 2.127249891808 -0.617630594790 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 O12 Shell 12 SP 6 bf 33 - 36 3.589680583541 -2.508739630175 -2.371664942704 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 C13 Shell 13 SP 6 bf 37 - 40 0.415943847028 3.636872598169 1.223393516199 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 C14 Shell 14 SP 6 bf 41 - 44 0.954138080354 -1.465558011643 3.121147205697 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 H15 Shell 15 S 6 bf 45 - 45 2.205208530873 -0.159543658205 4.062886554842 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 H16 Shell 16 S 6 bf 46 - 46 1.253733459164 -3.399392228651 3.696591489874 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 47 - 47 0.418859612767 5.443668099845 0.258280144516 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 48 - 48 1.722834980601 3.553479043009 2.802214346797 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 S19 Shell 19 SPD 6 bf 49 - 57 3.963696979952 -0.528270721205 -0.609518000502 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 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 339.6987357119 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=1902639. 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) = -0.335988383966E-02 A.U. after 21 cycles NFock= 20 Conv=0.94D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=9.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.76D-04 Max=3.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=1.17D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.29D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.06D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.23D-08 Max=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.48D-09 Max=4.17D-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 -- -1.17737 -1.10490 -1.08670 -1.01117 -0.98493 Alpha occ. eigenvalues -- -0.89884 -0.83962 -0.76807 -0.74938 -0.71324 Alpha occ. eigenvalues -- -0.62859 -0.60697 -0.58779 -0.56857 -0.54824 Alpha occ. eigenvalues -- -0.53941 -0.52244 -0.51826 -0.50707 -0.49098 Alpha occ. eigenvalues -- -0.47940 -0.45135 -0.44631 -0.43344 -0.42610 Alpha occ. eigenvalues -- -0.39495 -0.37609 -0.34691 -0.30614 Alpha virt. eigenvalues -- -0.02696 -0.01680 0.01584 0.03751 0.04651 Alpha virt. eigenvalues -- 0.09683 0.10486 0.14611 0.14851 0.16400 Alpha virt. eigenvalues -- 0.17443 0.18934 0.19485 0.19919 0.21240 Alpha virt. eigenvalues -- 0.21350 0.21700 0.21902 0.22041 0.22859 Alpha virt. eigenvalues -- 0.23003 0.23119 0.23963 0.28424 0.29393 Alpha virt. eigenvalues -- 0.29851 0.30631 0.33519 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17737 -1.10490 -1.08670 -1.01117 -0.98493 1 1 C 1S 0.00721 0.07822 0.31118 0.36449 0.18720 2 1PX 0.00452 0.02867 0.09372 0.03202 0.05925 3 1PY -0.00045 -0.00126 -0.01320 -0.05215 0.12926 4 1PZ 0.00272 0.02083 0.07292 0.04110 0.00128 5 2 C 1S 0.01288 0.10118 0.32842 0.13966 0.38396 6 1PX 0.00659 0.01816 0.01199 -0.13715 0.02561 7 1PY -0.00463 -0.02682 -0.10258 -0.10031 0.00886 8 1PZ 0.00406 0.02004 0.04354 -0.06532 0.01650 9 3 C 1S 0.04323 0.16892 0.36282 -0.28614 0.28016 10 1PX 0.01824 0.02331 -0.03974 -0.16610 -0.02164 11 1PY -0.01173 -0.01535 -0.06310 -0.03924 0.19462 12 1PZ 0.00214 0.00297 -0.01556 -0.09314 -0.08929 13 4 C 1S 0.05653 0.15564 0.37280 -0.26724 -0.32197 14 1PX 0.02304 0.00744 -0.04769 -0.15251 -0.02777 15 1PY 0.00530 0.02623 0.02431 -0.07361 0.18508 16 1PZ -0.00597 -0.01198 -0.04908 -0.07112 -0.06317 17 5 C 1S 0.01859 0.09350 0.33150 0.15875 -0.36379 18 1PX 0.00901 0.00814 -0.00553 -0.14714 -0.04445 19 1PY 0.00807 0.03609 0.10812 0.00681 -0.01581 20 1PZ 0.00079 -0.00639 -0.03932 -0.10559 -0.02503 21 6 C 1S 0.00823 0.07792 0.31669 0.37845 -0.14788 22 1PX 0.00507 0.02530 0.08567 0.02281 -0.07668 23 1PY 0.00246 0.01995 0.07157 0.06321 0.08797 24 1PZ 0.00216 0.01157 0.03852 -0.00329 -0.08340 25 7 H 1S 0.00127 0.02101 0.09065 0.13816 0.07532 26 8 H 1S 0.00371 0.03300 0.10213 0.03196 0.17818 27 9 H 1S 0.00659 0.02833 0.10223 0.04129 -0.16776 28 10 H 1S 0.00155 0.02109 0.09322 0.14502 -0.05995 29 11 O 1S 0.39552 0.57650 -0.25345 0.10322 0.02242 30 1PX 0.03231 0.02446 -0.04363 0.06488 -0.03250 31 1PY -0.23199 -0.16488 0.08622 -0.05304 0.02327 32 1PZ -0.02129 0.03218 0.00865 -0.04017 0.00965 33 12 O 1S 0.49525 -0.52126 0.14304 -0.02967 0.04164 34 1PX 0.02326 -0.03449 0.00374 0.00715 0.00474 35 1PY 0.22021 -0.10239 0.01577 0.00634 0.00781 36 1PZ 0.16392 -0.11420 0.03100 -0.01056 -0.00109 37 13 C 1S 0.02973 0.12889 0.16363 -0.35383 0.30674 38 1PX 0.00341 -0.00343 -0.07143 0.05015 -0.08447 39 1PY -0.02411 -0.05268 -0.06323 0.08443 -0.02147 40 1PZ -0.00416 -0.01267 -0.01195 -0.00887 -0.04666 41 14 C 1S 0.05526 0.09418 0.16628 -0.30389 -0.31692 42 1PX 0.00350 -0.02558 -0.08006 0.06055 0.09820 43 1PY 0.01226 0.03003 0.02805 -0.06308 0.01736 44 1PZ -0.02726 -0.02593 -0.05463 0.04808 0.05331 45 15 H 1S 0.02941 0.04838 0.05534 -0.13994 -0.09822 46 16 H 1S 0.01855 0.02621 0.05669 -0.10199 -0.14282 47 17 H 1S 0.00657 0.04340 0.05529 -0.12440 0.14480 48 18 H 1S 0.01892 0.06429 0.05410 -0.15834 0.09366 49 19 S 1S 0.62661 0.02704 -0.05586 0.02921 -0.01130 50 1PX -0.10816 -0.04026 -0.00592 0.03064 0.00896 51 1PY 0.01678 0.41743 -0.15991 0.06528 -0.00209 52 1PZ -0.19109 0.16415 -0.02161 -0.03248 -0.02963 53 1D 0 -0.02030 -0.03881 0.01723 -0.00925 0.00094 54 1D+1 0.00898 -0.01003 0.00105 0.00265 0.00228 55 1D-1 0.06592 -0.04864 0.01232 -0.00371 0.00565 56 1D+2 -0.08267 -0.01907 0.01866 -0.01536 -0.00105 57 1D-2 -0.00962 -0.03377 0.01254 -0.00338 -0.00167 6 7 8 9 10 O O O O O Eigenvalues -- -0.89884 -0.83962 -0.76807 -0.74938 -0.71324 1 1 C 1S -0.25269 0.31529 0.08379 -0.13118 -0.21543 2 1PX -0.05344 -0.12979 -0.07666 0.03609 0.06688 3 1PY -0.20594 -0.13714 -0.22695 -0.00666 -0.11240 4 1PZ 0.02781 -0.05117 0.01969 0.02891 0.08716 5 2 C 1S -0.30332 -0.17027 -0.27213 0.09959 0.11441 6 1PX 0.13261 -0.15205 0.05531 0.09248 0.21227 7 1PY 0.05660 -0.03690 -0.16436 0.09064 0.08056 8 1PZ 0.07616 -0.10357 0.09745 0.04149 0.13132 9 3 C 1S 0.09544 -0.21207 0.23726 0.05969 0.18935 10 1PX 0.14514 0.17600 0.06785 -0.04919 -0.12052 11 1PY 0.13473 0.11785 -0.24303 0.12808 0.05100 12 1PZ 0.05291 0.08215 0.13584 -0.06547 -0.11052 13 4 C 1S -0.15116 -0.16559 0.17562 -0.16970 -0.15770 14 1PX -0.13684 0.21716 0.01686 0.04962 0.11131 15 1PY 0.02941 -0.02251 0.31078 0.00393 0.14246 16 1PZ -0.09183 0.14650 -0.08041 0.00909 0.04578 17 5 C 1S 0.27774 -0.20804 -0.29225 0.02464 -0.13967 18 1PX -0.16624 -0.11071 -0.02240 -0.11670 -0.20733 19 1PY -0.04333 -0.05876 0.17841 -0.08964 -0.04954 20 1PZ -0.10252 -0.06578 -0.07136 -0.06090 -0.13182 21 6 C 1S 0.31317 0.26051 0.12252 0.09587 0.21693 22 1PX 0.06463 -0.15934 -0.11829 0.00815 -0.05994 23 1PY -0.14859 0.07294 0.13863 -0.11401 -0.13683 24 1PZ 0.09594 -0.14062 -0.12940 0.04167 0.00254 25 7 H 1S -0.12134 0.20277 0.04147 -0.08733 -0.17524 26 8 H 1S -0.12643 -0.06655 -0.23988 0.08326 0.06000 27 9 H 1S 0.11587 -0.08024 -0.24827 0.04056 -0.07776 28 10 H 1S 0.15669 0.17469 0.06967 0.07888 0.18078 29 11 O 1S 0.04863 -0.01345 -0.13179 -0.45377 0.20734 30 1PX -0.05127 -0.05656 0.02727 0.08509 0.00163 31 1PY 0.04869 0.04366 -0.09748 -0.27699 0.09415 32 1PZ 0.02437 0.06224 -0.01468 -0.00510 -0.04090 33 12 O 1S 0.05555 0.01095 -0.10065 -0.44117 0.23228 34 1PX 0.00284 -0.00796 0.00365 0.03297 -0.02512 35 1PY 0.00125 -0.00997 0.03663 0.16160 -0.11524 36 1PZ -0.00793 0.01380 0.02587 0.16255 -0.09826 37 13 C 1S 0.37049 0.25911 -0.14973 -0.02347 -0.23026 38 1PX -0.01054 0.10106 -0.06613 -0.12226 -0.13176 39 1PY 0.00214 0.05161 -0.17945 -0.00582 -0.12084 40 1PZ -0.00350 0.05878 0.04266 -0.00940 -0.09448 41 14 C 1S -0.32503 0.32677 -0.15659 0.10622 0.24632 42 1PX 0.03417 0.08857 -0.04039 0.13366 0.14523 43 1PY -0.00125 0.01609 0.14961 -0.02288 -0.00264 44 1PZ 0.01838 0.06081 -0.07562 0.04690 0.12960 45 15 H 1S -0.12963 0.21362 -0.06009 0.10534 0.19397 46 16 H 1S -0.14356 0.15993 -0.17252 0.08425 0.15496 47 17 H 1S 0.17087 0.12903 -0.17766 -0.01497 -0.14763 48 18 H 1S 0.15909 0.19023 -0.07822 -0.05764 -0.19076 49 19 S 1S -0.03842 0.00553 0.09516 0.45648 -0.23157 50 1PX 0.00551 -0.02678 -0.00256 0.02474 -0.01650 51 1PY -0.00428 -0.03629 0.01548 0.00189 0.00932 52 1PZ -0.03109 0.05369 0.00210 0.07194 -0.00442 53 1D 0 0.00152 0.00628 -0.00237 -0.00045 -0.00170 54 1D+1 0.00237 -0.00339 -0.00040 -0.00307 -0.00030 55 1D-1 0.00740 0.00483 -0.00403 -0.01288 -0.00370 56 1D+2 0.00060 0.00894 0.00133 0.00723 -0.00735 57 1D-2 -0.00216 0.00067 -0.00167 0.00076 0.00040 11 12 13 14 15 O O O O O Eigenvalues -- -0.62859 -0.60697 -0.58779 -0.56857 -0.54824 1 1 C 1S -0.04334 -0.02847 -0.19022 -0.02103 0.00866 2 1PX 0.29375 0.02782 0.12065 -0.00917 -0.07849 3 1PY -0.00752 0.29792 -0.03860 0.05543 0.04600 4 1PZ 0.21867 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1PZ 0.00000 0.00000 0.00000 1.13005 45 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83471 46 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 16 H 1S 0.83178 47 17 H 1S 0.00000 0.85346 48 18 H 1S 0.00000 0.00000 0.85269 49 19 S 1S 0.00000 0.00000 0.00000 1.88968 50 1PX 0.00000 0.00000 0.00000 0.00000 0.81043 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.78566 52 1PZ 0.00000 0.85726 53 1D 0 0.00000 0.00000 0.06747 54 1D+1 0.00000 0.00000 0.00000 0.01809 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.15365 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1D+2 0.17874 57 1D-2 0.00000 0.07768 Gross orbital populations: 1 1 1 C 1S 1.10538 2 1PX 1.05819 3 1PY 0.98850 4 1PZ 1.05798 5 2 C 1S 1.10866 6 1PX 0.96228 7 1PY 1.04625 8 1PZ 0.96351 9 3 C 1S 1.08689 10 1PX 1.01155 11 1PY 0.99032 12 1PZ 1.06164 13 4 C 1S 1.08752 14 1PX 0.90779 15 1PY 0.93051 16 1PZ 0.89685 17 5 C 1S 1.11288 18 1PX 1.01173 19 1PY 1.06830 20 1PZ 1.04383 21 6 C 1S 1.10750 22 1PX 1.00169 23 1PY 1.00346 24 1PZ 0.95711 25 7 H 1S 0.84861 26 8 H 1S 0.85862 27 9 H 1S 0.84205 28 10 H 1S 0.85905 29 11 O 1S 1.88025 30 1PX 1.60216 31 1PY 1.44093 32 1PZ 1.68433 33 12 O 1S 1.87235 34 1PX 1.61703 35 1PY 1.48236 36 1PZ 1.61154 37 13 C 1S 1.13453 38 1PX 0.93346 39 1PY 1.03582 40 1PZ 1.00309 41 14 C 1S 1.12419 42 1PX 1.09855 43 1PY 1.15939 44 1PZ 1.13005 45 15 H 1S 0.83471 46 16 H 1S 0.83178 47 17 H 1S 0.85346 48 18 H 1S 0.85269 49 19 S 1S 1.88968 50 1PX 0.81043 51 1PY 0.78566 52 1PZ 0.85726 53 1D 0 0.06747 54 1D+1 0.01809 55 1D-1 0.15365 56 1D+2 0.17874 57 1D-2 0.07768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.210054 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080707 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150393 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.822669 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.236748 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.069766 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.848606 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858622 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842046 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859050 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.607673 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.583281 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.106902 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.512177 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834707 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.831785 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853463 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852693 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 S 4.838659 Mulliken charges: 1 1 C -0.210054 2 C -0.080707 3 C -0.150393 4 C 0.177331 5 C -0.236748 6 C -0.069766 7 H 0.151394 8 H 0.141378 9 H 0.157954 10 H 0.140950 11 O -0.607673 12 O -0.583281 13 C -0.106902 14 C -0.512177 15 H 0.165293 16 H 0.168215 17 H 0.146537 18 H 0.147307 19 S 1.161341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058660 2 C 0.060671 3 C -0.150393 4 C 0.177331 5 C -0.078794 6 C 0.071184 11 O -0.607673 12 O -0.583281 13 C 0.186942 14 C -0.178669 19 S 1.161341 APT charges: 1 1 C -0.210054 2 C -0.080707 3 C -0.150393 4 C 0.177331 5 C -0.236748 6 C -0.069766 7 H 0.151394 8 H 0.141378 9 H 0.157954 10 H 0.140950 11 O -0.607673 12 O -0.583281 13 C -0.106902 14 C -0.512177 15 H 0.165293 16 H 0.168215 17 H 0.146537 18 H 0.147307 19 S 1.161341 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.058660 2 C 0.060671 3 C -0.150393 4 C 0.177331 5 C -0.078794 6 C 0.071184 11 O -0.607673 12 O -0.583281 13 C 0.186942 14 C -0.178669 19 S 1.161341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4237 Y= 1.3340 Z= 1.8493 Tot= 2.3193 N-N= 3.396987357119D+02 E-N=-6.079818056828D+02 KE=-3.439595037189D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177369 -0.903245 2 O -1.104898 -0.908346 3 O -1.086700 -1.074707 4 O -1.011172 -1.019193 5 O -0.984929 -1.005339 6 O -0.898840 -0.910695 7 O -0.839623 -0.860238 8 O -0.768068 -0.770994 9 O -0.749376 -0.641217 10 O -0.713240 -0.703299 11 O -0.628593 -0.621428 12 O -0.606966 -0.579597 13 O -0.587794 -0.604914 14 O -0.568565 -0.444184 15 O -0.548243 -0.396287 16 O -0.539406 -0.408400 17 O -0.522441 -0.526249 18 O -0.518261 -0.468401 19 O -0.507068 -0.528173 20 O -0.490982 -0.483328 21 O -0.479396 -0.440767 22 O -0.451355 -0.401549 23 O -0.446314 -0.368911 24 O -0.433442 -0.302778 25 O -0.426097 -0.433568 26 O -0.394946 -0.396031 27 O -0.376086 -0.366861 28 O -0.346911 -0.282556 29 O -0.306135 -0.346719 30 V -0.026957 -0.292743 31 V -0.016797 -0.151975 32 V 0.015844 -0.111930 33 V 0.037507 -0.275560 34 V 0.046512 -0.233227 35 V 0.096829 -0.182081 36 V 0.104857 -0.082343 37 V 0.146109 -0.217559 38 V 0.148507 -0.213067 39 V 0.163999 -0.227382 40 V 0.174431 -0.199627 41 V 0.189335 -0.219537 42 V 0.194849 -0.203179 43 V 0.199186 -0.217037 44 V 0.212396 -0.223392 45 V 0.213495 -0.231526 46 V 0.217002 -0.257576 47 V 0.219017 -0.242567 48 V 0.220405 -0.240556 49 V 0.228590 -0.221676 50 V 0.230035 -0.211230 51 V 0.231191 -0.231445 52 V 0.239627 -0.244506 53 V 0.284243 -0.057241 54 V 0.293934 -0.120607 55 V 0.298513 -0.095234 56 V 0.306309 -0.100804 57 V 0.335194 -0.040311 Total kinetic energy from orbitals=-3.439595037189D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 92.622 5.186 119.473 22.315 3.664 54.972 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 0.000007533 -0.000002845 -0.000001620 2 6 -0.000009105 0.000007133 0.000002516 3 6 -0.000004728 0.000004280 -0.000007043 4 6 -0.000010361 -0.000008630 -0.000014506 5 6 -0.000004452 0.000002867 0.000007567 6 6 -0.000002344 -0.000001984 0.000002241 7 1 -0.000004098 0.000001350 0.000004983 8 1 0.000001142 -0.000000793 -0.000000989 9 1 0.000001685 -0.000001499 -0.000002321 10 1 0.000003039 -0.000001353 -0.000006528 11 8 -0.006692324 -0.003434697 0.004205725 12 8 0.000000190 0.000002715 0.000002539 13 6 0.006709501 0.003440189 -0.004185084 14 6 -0.002423198 0.000767130 0.003055691 15 1 -0.000006678 0.000001405 -0.000006485 16 1 -0.000005135 -0.000005081 -0.000002169 17 1 0.000003084 -0.000000047 -0.000007800 18 1 -0.000007958 0.000009331 -0.000005137 19 16 0.002444209 -0.000779472 -0.003041580 ------------------------------------------------------------------- Cartesian Forces: Max 0.006709501 RMS 0.001778387 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007253929 RMS 0.001998685 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05405 0.00542 0.00669 0.00844 0.01071 Eigenvalues --- 0.01590 0.01640 0.01789 0.02076 0.02168 Eigenvalues --- 0.02283 0.02330 0.02796 0.03027 0.03270 Eigenvalues --- 0.03512 0.05373 0.06705 0.07315 0.08405 Eigenvalues --- 0.08850 0.10300 0.10627 0.10940 0.11158 Eigenvalues --- 0.11190 0.12033 0.13107 0.14773 0.15187 Eigenvalues --- 0.16536 0.17188 0.22814 0.25709 0.26263 Eigenvalues --- 0.26657 0.26962 0.27219 0.27607 0.27975 Eigenvalues --- 0.28067 0.38887 0.40131 0.41078 0.44206 Eigenvalues --- 0.48453 0.54303 0.64669 0.68867 0.70550 Eigenvalues --- 0.74955 Eigenvectors required to have negative eigenvalues: R13 D27 D22 D29 D19 1 -0.59609 0.32399 -0.29607 0.23771 -0.22059 D20 A21 R15 A24 R14 1 -0.18618 -0.16889 0.16742 0.15987 -0.15951 RFO step: Lambda0=3.583861659D-04 Lambda=-5.06048840D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.910 Iteration 1 RMS(Cart)= 0.09942607 RMS(Int)= 0.00740999 Iteration 2 RMS(Cart)= 0.01707359 RMS(Int)= 0.00050171 Iteration 3 RMS(Cart)= 0.00017057 RMS(Int)= 0.00049389 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00049389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55606 0.00019 0.00000 -0.00121 -0.00121 2.55486 R2 2.74159 0.00042 0.00000 0.00000 0.00000 2.74159 R3 2.05483 0.00000 0.00000 0.00109 0.00109 2.05592 R4 2.75857 -0.00023 0.00000 0.00508 0.00508 2.76365 R5 2.06038 0.00000 0.00000 0.00017 0.00017 2.06055 R6 2.76937 -0.00194 0.00000 0.00054 0.00054 2.76991 R7 2.58584 -0.00167 0.00000 -0.01165 -0.01165 2.57420 R8 2.77000 -0.00017 0.00000 -0.00457 -0.00457 2.76543 R9 2.57295 0.00007 0.00000 0.01155 0.01155 2.58450 R10 2.55453 0.00023 0.00000 0.00109 0.00109 2.55562 R11 2.05818 0.00000 0.00000 0.00095 0.00095 2.05914 R12 2.05923 0.00000 0.00000 0.00064 0.00064 2.05988 R13 3.77945 0.00492 0.00000 0.27205 0.27208 4.05153 R14 4.04736 0.00087 0.00000 0.04847 0.04830 4.09566 R15 2.72525 0.00022 0.00000 0.00356 0.00356 2.72881 R16 2.67718 0.00000 0.00000 0.01170 0.01170 2.68888 R17 2.04840 0.00000 0.00000 -0.00338 -0.00338 2.04502 R18 2.05124 -0.00055 0.00000 -0.00344 -0.00317 2.04807 R19 2.03905 0.00001 0.00000 0.00733 0.00733 2.04638 R20 2.03976 0.00001 0.00000 0.00394 0.00394 2.04370 A1 2.09859 -0.00001 0.00000 0.00090 0.00089 2.09947 A2 2.12862 0.00000 0.00000 -0.00048 -0.00047 2.12814 A3 2.05598 0.00001 0.00000 -0.00043 -0.00043 2.05555 A4 2.12578 -0.00067 0.00000 -0.00056 -0.00057 2.12522 A5 2.11738 0.00033 0.00000 0.00177 0.00177 2.11915 A6 2.03996 0.00033 0.00000 -0.00119 -0.00118 2.03878 A7 2.06083 0.00075 0.00000 -0.00257 -0.00258 2.05825 A8 2.10327 0.00350 0.00000 0.00127 0.00127 2.10454 A9 2.11271 -0.00437 0.00000 0.00060 0.00059 2.11331 A10 2.04701 0.00039 0.00000 0.00322 0.00318 2.05019 A11 2.13100 -0.00244 0.00000 -0.00563 -0.00567 2.12533 A12 2.10079 0.00193 0.00000 0.00090 0.00085 2.10164 A13 2.12453 -0.00054 0.00000 -0.00069 -0.00069 2.12384 A14 2.03876 0.00027 0.00000 0.00151 0.00151 2.04027 A15 2.11988 0.00027 0.00000 -0.00081 -0.00081 2.11907 A16 2.10895 0.00003 0.00000 0.00001 0.00001 2.10896 A17 2.05140 -0.00001 0.00000 0.00054 0.00054 2.05195 A18 2.12283 -0.00002 0.00000 -0.00056 -0.00055 2.12227 A19 2.16796 -0.00655 0.00000 -0.05688 -0.05830 2.10966 A20 2.01670 -0.00447 0.00000 -0.03477 -0.03302 1.98368 A21 1.73677 -0.00725 0.00000 -0.05201 -0.05174 1.68503 A22 2.13135 0.00047 0.00000 0.00677 0.00606 2.13742 A23 2.15690 0.00126 0.00000 0.01372 0.01143 2.16833 A24 1.69280 0.00660 0.00000 0.06335 0.06355 1.75636 A25 1.97969 -0.00119 0.00000 -0.00398 -0.00552 1.97417 A26 2.16330 0.00000 0.00000 -0.00965 -0.01088 2.15242 A27 2.13345 0.00000 0.00000 -0.00657 -0.00780 2.12565 A28 1.96799 -0.00001 0.00000 -0.00016 -0.00144 1.96655 A29 2.32880 -0.00001 0.00000 -0.03198 -0.03198 2.29683 D1 -0.02040 -0.00043 0.00000 -0.00085 -0.00084 -0.02124 D2 3.13329 -0.00002 0.00000 -0.00331 -0.00330 3.12999 D3 3.12532 -0.00036 0.00000 0.00233 0.00233 3.12765 D4 -0.00418 0.00005 0.00000 -0.00014 -0.00013 -0.00431 D5 -0.00623 -0.00034 0.00000 0.00332 0.00332 -0.00291 D6 3.13915 0.00015 0.00000 0.00437 0.00437 -3.13967 D7 3.13140 -0.00041 0.00000 0.00027 0.00028 3.13168 D8 -0.00641 0.00008 0.00000 0.00133 0.00133 -0.00507 D9 0.04067 0.00111 0.00000 -0.00749 -0.00748 0.03319 D10 3.06248 -0.00030 0.00000 -0.01399 -0.01397 3.04850 D11 -3.11251 0.00072 0.00000 -0.00511 -0.00510 -3.11761 D12 -0.09071 -0.00069 0.00000 -0.01161 -0.01160 -0.10231 D13 -0.03432 -0.00101 0.00000 0.01288 0.01289 -0.02143 D14 3.00702 -0.00219 0.00000 -0.00420 -0.00417 3.00284 D15 -3.05544 -0.00016 0.00000 0.01937 0.01937 -3.03607 D16 -0.01411 -0.00135 0.00000 0.00230 0.00231 -0.01180 D17 -1.89090 -0.00549 0.00000 -0.08821 -0.08812 -1.97902 D18 -0.06654 -0.00225 0.00000 -0.04417 -0.04422 -0.11075 D19 2.87597 0.00112 0.00000 0.06213 0.06210 2.93807 D20 1.12731 -0.00656 0.00000 -0.09513 -0.09504 1.03227 D21 2.95167 -0.00333 0.00000 -0.05108 -0.05114 2.90053 D22 -0.38900 0.00005 0.00000 0.05522 0.05518 -0.33383 D23 0.00971 0.00026 0.00000 -0.01090 -0.01092 -0.00120 D24 -3.12727 -0.00012 0.00000 -0.01194 -0.01196 -3.13923 D25 -3.03344 0.00169 0.00000 0.00626 0.00630 -3.02715 D26 0.11276 0.00131 0.00000 0.00523 0.00526 0.11802 D27 0.32351 0.00066 0.00000 0.09178 0.09161 0.41512 D28 -3.03830 0.00066 0.00000 -0.00485 -0.00471 -3.04301 D29 -2.92136 -0.00066 0.00000 0.07430 0.07417 -2.84719 D30 0.00001 -0.00066 0.00000 -0.02232 -0.02215 -0.02214 D31 0.01118 0.00042 0.00000 0.00286 0.00286 0.01404 D32 -3.13436 -0.00009 0.00000 0.00177 0.00177 -3.13259 D33 -3.13524 0.00082 0.00000 0.00395 0.00396 -3.13129 D34 0.00241 0.00031 0.00000 0.00286 0.00286 0.00527 D35 -0.70699 0.00030 0.00000 0.00738 0.00586 -0.70112 D36 -2.87657 -0.00017 0.00000 -0.00420 -0.00341 -2.87999 D37 1.77374 0.00086 0.00000 0.01791 0.01820 1.79193 D38 2.35802 -0.00086 0.00000 -0.00981 -0.01011 2.34791 Item Value Threshold Converged? Maximum Force 0.007254 0.000450 NO RMS Force 0.001999 0.000300 NO Maximum Displacement 0.326080 0.001800 NO RMS Displacement 0.098349 0.001200 NO Predicted change in Energy=-2.656590D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.735739 0.292390 0.852515 2 6 0 1.868064 1.266266 0.496801 3 6 0 0.742187 1.004727 -0.399182 4 6 0 0.549001 -0.367649 -0.876426 5 6 0 1.516692 -1.375839 -0.442056 6 6 0 2.553735 -1.062768 0.367539 7 1 0 3.581527 0.486734 1.508638 8 1 0 1.981193 2.288472 0.859102 9 1 0 1.365593 -2.392416 -0.804101 10 1 0 3.278405 -1.813238 0.683506 11 8 0 -1.829852 1.006908 0.309820 12 8 0 -1.765335 -1.490476 1.082477 13 6 0 -0.178765 1.974946 -0.656336 14 6 0 -0.562638 -0.734352 -1.583733 15 1 0 -1.164285 -0.035151 -2.151014 16 1 0 -0.749274 -1.763561 -1.858483 17 1 0 -0.177677 2.927626 -0.143000 18 1 0 -0.926212 1.914170 -1.438790 19 16 0 -2.029426 -0.417854 0.185611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351971 0.000000 3 C 2.459353 1.462459 0.000000 4 C 2.864735 2.509055 1.465775 0.000000 5 C 2.438233 2.825887 2.503756 1.463404 0.000000 6 C 1.450786 2.431307 2.853787 2.459593 1.352374 7 H 1.087946 2.137158 3.459761 3.951546 3.396753 8 H 2.133946 1.090397 2.183212 3.481122 3.916115 9 H 3.439455 3.915453 3.477524 2.184430 1.089649 10 H 2.180991 3.392236 3.942783 3.460168 2.135846 11 O 4.652920 3.711712 2.667971 2.992578 4.176381 12 O 4.846768 4.598285 3.835233 3.233294 3.620641 13 C 3.688083 2.453866 1.362206 2.462892 3.761417 14 C 4.227149 3.773513 2.475909 1.367661 2.457345 15 H 4.933422 4.230809 2.790143 2.161129 3.450452 16 H 4.870499 4.645178 3.466617 2.144418 2.700221 17 H 4.052593 2.711921 2.146933 3.453232 4.634667 18 H 4.614123 3.460385 2.165970 2.774744 4.217276 19 S 4.863743 4.257173 3.169788 2.789037 3.726480 6 7 8 9 10 6 C 0.000000 7 H 2.181609 0.000000 8 H 3.435149 2.495842 0.000000 9 H 2.133632 4.306811 5.005588 0.000000 10 H 1.090040 2.462234 4.305534 2.491439 0.000000 11 O 4.847961 5.566935 4.058100 4.796571 5.846978 12 O 4.398686 5.716634 5.326051 3.765021 5.069779 13 C 4.212195 4.587122 2.657116 4.634730 5.300711 14 C 3.691490 5.312995 4.644996 2.659901 4.588897 15 H 4.606819 6.015659 4.934983 3.710951 5.561797 16 H 4.044275 5.929349 5.591037 2.445372 4.763021 17 H 4.862562 4.776765 2.464436 5.578672 5.924813 18 H 4.922907 5.571770 3.724703 4.919540 6.006372 19 S 4.631887 5.835364 4.884962 4.050256 5.510722 11 12 13 14 15 11 O 0.000000 12 O 2.614973 0.000000 13 C 2.143979 4.189251 0.000000 14 C 2.867641 3.021072 2.889243 0.000000 15 H 2.754010 3.596483 2.691803 1.082898 0.000000 16 H 3.680311 3.123492 3.968259 1.081477 1.801447 17 H 2.573691 4.852018 1.082180 3.953984 3.712622 18 H 2.167332 4.318857 1.083792 2.677286 2.088970 19 S 1.444024 1.422895 3.139954 2.319960 2.520861 16 17 18 19 16 H 0.000000 17 H 5.027608 0.000000 18 H 3.705827 1.807337 0.000000 19 S 2.761890 3.837863 3.048621 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 -2.773244 0.115016 -0.765113 2 6 0 -1.952321 1.156691 -0.502764 3 6 0 -0.772838 1.011741 0.349643 4 6 0 -0.473479 -0.318695 0.887063 5 6 0 -1.395571 -1.404803 0.552895 6 6 0 -2.485750 -1.198502 -0.220323 7 1 0 -3.658399 0.222705 -1.388434 8 1 0 -2.144934 2.149116 -0.911368 9 1 0 -1.165462 -2.389372 0.959105 10 1 0 -3.176129 -2.006829 -0.461509 11 8 0 1.759229 1.128283 -0.482898 12 8 0 1.814554 -1.406871 -1.121660 13 6 0 0.096950 2.047574 0.511274 14 6 0 0.689748 -0.579585 1.557387 15 1 0 1.272070 0.184005 2.057887 16 1 0 0.952105 -1.579386 1.875443 17 1 0 0.013491 2.969140 -0.049852 18 1 0 0.881520 2.074046 1.258506 19 16 0 2.052157 -0.273209 -0.295231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6484040 0.8176818 0.6914583 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2310539776 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\endo pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998998 0.037292 -0.015474 -0.019334 Ang= 5.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.525263697773E-02 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175892 -0.000581368 0.000008371 2 6 -0.000447663 0.000234104 -0.000624669 3 6 0.001550528 -0.002381917 0.000552757 4 6 0.004788351 0.001321730 0.001071941 5 6 -0.000594504 0.000433945 -0.000690652 6 6 0.000339219 0.000487390 0.000394239 7 1 -0.000010341 0.000001668 0.000004867 8 1 0.000026909 0.000007588 -0.000032977 9 1 -0.000034641 -0.000057224 0.000062429 10 1 -0.000002666 -0.000025102 0.000009258 11 8 -0.001344816 0.001358137 0.001386275 12 8 0.000229807 -0.001031308 0.001364816 13 6 -0.000555763 0.001722559 -0.000379407 14 6 -0.002624764 -0.001261708 -0.000863219 15 1 0.000772438 0.000553986 -0.001807970 16 1 0.000926018 -0.000862204 -0.001575991 17 1 0.000525205 0.000698976 -0.000210952 18 1 0.000062569 0.000140813 -0.000429961 19 16 -0.003781778 -0.000760064 0.001760844 ------------------------------------------------------------------- Cartesian Forces: Max 0.004788351 RMS 0.001222701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011943555 RMS 0.002579256 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07159 0.00539 0.00665 0.00844 0.01072 Eigenvalues --- 0.01588 0.01618 0.01796 0.02132 0.02218 Eigenvalues --- 0.02293 0.02348 0.02818 0.03034 0.03293 Eigenvalues --- 0.03502 0.05366 0.06860 0.07494 0.08400 Eigenvalues --- 0.08845 0.10324 0.10647 0.10940 0.11160 Eigenvalues --- 0.11190 0.12017 0.14672 0.14780 0.16003 Eigenvalues --- 0.16735 0.17676 0.23147 0.25736 0.26263 Eigenvalues --- 0.26672 0.26997 0.27211 0.27608 0.28002 Eigenvalues --- 0.28067 0.39128 0.40147 0.41210 0.44205 Eigenvalues --- 0.48618 0.54527 0.64669 0.68874 0.70612 Eigenvalues --- 0.75376 Eigenvectors required to have negative eigenvalues: R13 D22 D19 R14 D27 1 -0.75405 -0.30025 -0.23239 -0.17734 0.16499 A21 R15 A20 A24 A19 1 -0.15610 0.15131 -0.13210 0.12567 -0.11352 RFO step: Lambda0=1.451226552D-03 Lambda=-1.78137598D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02581492 RMS(Int)= 0.00040915 Iteration 2 RMS(Cart)= 0.00052216 RMS(Int)= 0.00017573 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00017573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55486 0.00008 0.00000 0.00340 0.00340 2.55825 R2 2.74159 -0.00091 0.00000 -0.00402 -0.00402 2.73757 R3 2.05592 0.00000 0.00000 -0.00048 -0.00048 2.05544 R4 2.76365 -0.00020 0.00000 -0.00692 -0.00692 2.75672 R5 2.06055 0.00000 0.00000 -0.00013 -0.00013 2.06042 R6 2.76991 0.00099 0.00000 -0.01107 -0.01107 2.75885 R7 2.57420 0.00415 0.00000 0.01448 0.01448 2.58867 R8 2.76543 -0.00044 0.00000 -0.00450 -0.00449 2.76094 R9 2.58450 0.00337 0.00000 0.00947 0.00947 2.59398 R10 2.55562 0.00012 0.00000 0.00288 0.00288 2.55850 R11 2.05914 0.00004 0.00000 -0.00035 -0.00035 2.05878 R12 2.05988 0.00002 0.00000 0.00007 0.00007 2.05994 R13 4.05153 0.00521 0.00000 -0.12286 -0.12295 3.92859 R14 4.09566 0.00073 0.00000 -0.01707 -0.01702 4.07865 R15 2.72881 0.00199 0.00000 0.01545 0.01545 2.74426 R16 2.68888 0.00168 0.00000 0.00365 0.00365 2.69253 R17 2.04502 0.00052 0.00000 0.00279 0.00279 2.04782 R18 2.04807 0.00037 0.00000 0.00212 0.00218 2.05025 R19 2.04638 0.00088 0.00000 0.00019 0.00019 2.04657 R20 2.04370 0.00106 0.00000 0.00120 0.00120 2.04490 A1 2.09947 -0.00015 0.00000 -0.00132 -0.00132 2.09815 A2 2.12814 0.00007 0.00000 -0.00077 -0.00077 2.12738 A3 2.05555 0.00008 0.00000 0.00208 0.00208 2.05763 A4 2.12522 0.00074 0.00000 -0.00190 -0.00190 2.12332 A5 2.11915 -0.00037 0.00000 -0.00123 -0.00123 2.11792 A6 2.03878 -0.00037 0.00000 0.00312 0.00312 2.04190 A7 2.05825 -0.00073 0.00000 0.00379 0.00380 2.06205 A8 2.10454 -0.00422 0.00000 0.00042 0.00042 2.10495 A9 2.11331 0.00513 0.00000 -0.00432 -0.00432 2.10899 A10 2.05019 -0.00016 0.00000 0.00134 0.00134 2.05153 A11 2.12533 0.00213 0.00000 -0.00409 -0.00410 2.12123 A12 2.10164 -0.00180 0.00000 0.00207 0.00206 2.10369 A13 2.12384 0.00052 0.00000 -0.00190 -0.00190 2.12194 A14 2.04027 -0.00024 0.00000 0.00231 0.00231 2.04258 A15 2.11907 -0.00028 0.00000 -0.00040 -0.00040 2.11867 A16 2.10896 -0.00017 0.00000 -0.00005 -0.00006 2.10890 A17 2.05195 0.00010 0.00000 0.00142 0.00142 2.05337 A18 2.12227 0.00007 0.00000 -0.00137 -0.00136 2.12091 A19 2.10966 0.00817 0.00000 0.00862 0.00832 2.11798 A20 1.98368 0.00557 0.00000 -0.00145 -0.00104 1.98264 A21 1.68503 0.01194 0.00000 0.02720 0.02739 1.71242 A22 2.13742 -0.00086 0.00000 -0.00412 -0.00460 2.13282 A23 2.16833 -0.00110 0.00000 -0.00610 -0.00696 2.16138 A24 1.75636 -0.00816 0.00000 -0.01500 -0.01492 1.74143 A25 1.97417 0.00169 0.00000 0.00507 0.00434 1.97851 A26 2.15242 -0.00058 0.00000 -0.00610 -0.00652 2.14590 A27 2.12565 -0.00042 0.00000 -0.00654 -0.00696 2.11869 A28 1.96655 0.00022 0.00000 -0.00127 -0.00172 1.96483 A29 2.29683 -0.00089 0.00000 -0.01604 -0.01604 2.28078 D1 -0.02124 0.00060 0.00000 -0.00233 -0.00233 -0.02357 D2 3.12999 0.00008 0.00000 -0.00066 -0.00066 3.12932 D3 3.12765 0.00049 0.00000 -0.00210 -0.00210 3.12554 D4 -0.00431 -0.00003 0.00000 -0.00044 -0.00044 -0.00475 D5 -0.00291 0.00044 0.00000 0.00111 0.00111 -0.00180 D6 -3.13967 -0.00018 0.00000 0.00136 0.00136 -3.13831 D7 3.13168 0.00054 0.00000 0.00088 0.00088 3.13256 D8 -0.00507 -0.00008 0.00000 0.00113 0.00113 -0.00395 D9 0.03319 -0.00147 0.00000 0.00158 0.00159 0.03478 D10 3.04850 0.00047 0.00000 0.00034 0.00035 3.04885 D11 -3.11761 -0.00098 0.00000 -0.00003 -0.00003 -3.11764 D12 -0.10231 0.00096 0.00000 -0.00127 -0.00127 -0.10358 D13 -0.02143 0.00130 0.00000 0.00042 0.00042 -0.02101 D14 3.00284 0.00281 0.00000 -0.00612 -0.00611 2.99673 D15 -3.03607 0.00007 0.00000 0.00130 0.00130 -3.03477 D16 -0.01180 0.00157 0.00000 -0.00524 -0.00523 -0.01703 D17 -1.97902 0.00513 0.00000 0.01405 0.01398 -1.96503 D18 -0.11075 0.00322 0.00000 0.01341 0.01336 -0.09740 D19 2.93807 -0.00050 0.00000 -0.05941 -0.05930 2.87877 D20 1.03227 0.00668 0.00000 0.01337 0.01331 1.04558 D21 2.90053 0.00476 0.00000 0.01273 0.01268 2.91322 D22 -0.33383 0.00104 0.00000 -0.06009 -0.05997 -0.39380 D23 -0.00120 -0.00032 0.00000 -0.00172 -0.00172 -0.00293 D24 -3.13923 0.00010 0.00000 -0.00262 -0.00262 3.14134 D25 -3.02715 -0.00208 0.00000 0.00516 0.00517 -3.02198 D26 0.11802 -0.00166 0.00000 0.00426 0.00427 0.12229 D27 0.41512 0.00074 0.00000 0.04429 0.04423 0.45935 D28 -3.04301 -0.00233 0.00000 -0.01156 -0.01150 -3.05451 D29 -2.84719 0.00240 0.00000 0.03750 0.03744 -2.80976 D30 -0.02214 -0.00066 0.00000 -0.01836 -0.01829 -0.04043 D31 0.01404 -0.00056 0.00000 0.00097 0.00097 0.01501 D32 -3.13259 0.00008 0.00000 0.00073 0.00073 -3.13187 D33 -3.13129 -0.00100 0.00000 0.00191 0.00191 -3.12937 D34 0.00527 -0.00036 0.00000 0.00167 0.00167 0.00694 D35 -0.70112 0.00035 0.00000 0.00070 0.00033 -0.70079 D36 -2.87999 -0.00022 0.00000 0.00071 0.00093 -2.87905 D37 1.79193 -0.00028 0.00000 -0.00855 -0.00836 1.78357 D38 2.34791 0.00071 0.00000 0.00014 -0.00005 2.34786 Item Value Threshold Converged? Maximum Force 0.011944 0.000450 NO RMS Force 0.002579 0.000300 NO Maximum Displacement 0.100029 0.001800 NO RMS Displacement 0.025574 0.001200 NO Predicted change in Energy=-1.590300D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.736670 0.288480 0.851734 2 6 0 1.856485 1.256916 0.505181 3 6 0 0.736028 0.988625 -0.389626 4 6 0 0.554920 -0.375737 -0.876533 5 6 0 1.529127 -1.378983 -0.453433 6 6 0 2.566267 -1.062466 0.357246 7 1 0 3.581768 0.487753 1.506848 8 1 0 1.960604 2.277053 0.875707 9 1 0 1.385879 -2.394348 -0.821453 10 1 0 3.297641 -1.809850 0.665099 11 8 0 -1.817742 1.045214 0.301358 12 8 0 -1.787878 -1.437543 1.120787 13 6 0 -0.202715 1.954172 -0.640653 14 6 0 -0.563789 -0.743873 -1.581655 15 1 0 -1.148065 -0.044361 -2.166628 16 1 0 -0.733672 -1.772219 -1.872538 17 1 0 -0.202261 2.907747 -0.125860 18 1 0 -0.913772 1.907289 -1.458767 19 16 0 -2.046823 -0.384935 0.196075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353770 0.000000 3 C 2.456369 1.458796 0.000000 4 C 2.861490 2.503749 1.459918 0.000000 5 C 2.437632 2.823839 2.497728 1.461026 0.000000 6 C 1.448658 2.430063 2.848607 2.457503 1.353898 7 H 1.087692 2.138118 3.456259 3.948155 3.397166 8 H 2.134777 1.090326 2.181904 3.476146 3.913998 9 H 3.438278 3.913203 3.471785 2.183648 1.089461 10 H 2.180025 3.392278 3.937736 3.457720 2.136446 11 O 4.649540 3.685960 2.646205 3.006003 4.200949 12 O 4.850059 4.573889 3.812839 3.256597 3.672073 13 C 3.693472 2.457521 1.369867 2.461326 3.760884 14 C 4.228494 3.770380 2.472247 1.372673 2.461006 15 H 4.930766 4.226015 2.788297 2.162016 3.447261 16 H 4.869436 4.640918 3.461402 2.145380 2.699770 17 H 4.056299 2.713280 2.152437 3.452260 4.634766 18 H 4.613533 3.457514 2.169987 2.776376 4.216401 19 S 4.874954 4.245825 3.158159 2.814185 3.767945 6 7 8 9 10 6 C 0.000000 7 H 2.180827 0.000000 8 H 3.433367 2.495617 0.000000 9 H 2.134609 4.306904 5.003264 0.000000 10 H 1.090076 2.463381 4.305205 2.491246 0.000000 11 O 4.864665 5.560457 4.015371 4.832648 5.869484 12 O 4.436468 5.717421 5.282935 3.841941 5.119450 13 C 4.214637 4.591782 2.661495 4.633136 5.303333 14 C 3.695685 5.314264 4.640817 2.665180 4.592914 15 H 4.604643 6.012395 4.930374 3.708478 5.558770 16 H 4.045403 5.928807 5.586464 2.446288 4.763665 17 H 4.864229 4.779223 2.465542 5.578374 5.927111 18 H 4.922196 5.569545 3.721362 4.919213 6.005325 19 S 4.665364 5.844719 4.858760 4.105673 5.551005 11 12 13 14 15 11 O 0.000000 12 O 2.614658 0.000000 13 C 2.078918 4.137528 0.000000 14 C 2.884262 3.046763 2.880157 0.000000 15 H 2.779675 3.627315 2.686340 1.082999 0.000000 16 H 3.720075 3.191137 3.960485 1.082113 1.801028 17 H 2.502263 4.790600 1.083659 3.947704 3.711364 18 H 2.158326 4.313474 1.084947 2.676985 2.089234 19 S 1.452202 1.424825 3.093908 2.342765 2.550710 16 17 18 19 16 H 0.000000 17 H 5.023481 0.000000 18 H 3.707077 1.812127 0.000000 19 S 2.815685 3.787850 3.045751 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 -2.770311 0.167936 -0.773092 2 6 0 -1.919029 1.183973 -0.497990 3 6 0 -0.753011 0.995357 0.358113 4 6 0 -0.494361 -0.341441 0.884831 5 6 0 -1.441100 -1.398939 0.538454 6 6 0 -2.522614 -1.155627 -0.238829 7 1 0 -3.648845 0.307852 -1.398933 8 1 0 -2.081442 2.184551 -0.899582 9 1 0 -1.239931 -2.393234 0.935739 10 1 0 -3.233221 -1.943387 -0.489302 11 8 0 1.766111 1.131535 -0.440561 12 8 0 1.809285 -1.378950 -1.169971 13 6 0 0.153004 2.007389 0.535485 14 6 0 0.666535 -0.636835 1.555126 15 1 0 1.243501 0.107313 2.090139 16 1 0 0.891741 -1.645846 1.874734 17 1 0 0.091109 2.940443 -0.012142 18 1 0 0.897786 2.020136 1.324311 19 16 0 2.060091 -0.283087 -0.294581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6554650 0.8117350 0.6915459 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1714698968 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\endo pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.011109 0.001812 0.006758 Ang= -1.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.537610136399E-02 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015653 -0.000184083 -0.000049927 2 6 -0.000031877 0.000051946 -0.000036988 3 6 -0.000312417 -0.000145252 0.000092321 4 6 0.001343321 0.000438881 0.000734563 5 6 -0.000222102 0.000160704 -0.000289474 6 6 0.000161841 0.000168329 0.000164685 7 1 0.000014668 0.000003682 0.000010845 8 1 0.000002207 0.000011406 -0.000000276 9 1 -0.000010429 -0.000020832 0.000018263 10 1 0.000000874 -0.000010691 0.000013240 11 8 0.000229245 0.000107978 -0.000130683 12 8 0.000123594 -0.000287507 0.000224835 13 6 0.000576378 0.000660285 -0.000432261 14 6 -0.001763017 -0.000366695 0.000652583 15 1 0.000042406 0.000013802 -0.000311417 16 1 -0.000063500 -0.000101645 -0.000156445 17 1 -0.000143306 -0.000283613 0.000198474 18 1 -0.000078311 -0.000006871 0.000140621 19 16 0.000114769 -0.000209822 -0.000842958 ------------------------------------------------------------------- Cartesian Forces: Max 0.001763017 RMS 0.000394550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002071481 RMS 0.000468617 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.09774 0.00543 0.00666 0.00843 0.01071 Eigenvalues --- 0.01543 0.01630 0.01799 0.02114 0.02239 Eigenvalues --- 0.02300 0.02343 0.02807 0.03030 0.03222 Eigenvalues --- 0.03541 0.05398 0.06949 0.07545 0.08421 Eigenvalues --- 0.08880 0.10327 0.10649 0.10940 0.11160 Eigenvalues --- 0.11190 0.12023 0.14758 0.14805 0.16215 Eigenvalues --- 0.16850 0.18337 0.23322 0.25767 0.26263 Eigenvalues --- 0.26676 0.27015 0.27218 0.27608 0.28013 Eigenvalues --- 0.28067 0.39164 0.40160 0.41242 0.44202 Eigenvalues --- 0.48653 0.54552 0.64668 0.68855 0.70615 Eigenvalues --- 0.75388 Eigenvectors required to have negative eigenvalues: R13 D22 D19 D27 A21 1 -0.69440 -0.29878 -0.23324 0.22000 -0.18056 R14 R15 A24 D20 D29 1 -0.16187 0.16081 0.14973 -0.14667 0.14592 RFO step: Lambda0=5.436414985D-05 Lambda=-1.24219265D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00982226 RMS(Int)= 0.00006528 Iteration 2 RMS(Cart)= 0.00009058 RMS(Int)= 0.00002487 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55825 0.00009 0.00000 -0.00024 -0.00024 2.55802 R2 2.73757 -0.00011 0.00000 -0.00020 -0.00020 2.73737 R3 2.05544 0.00002 0.00000 0.00024 0.00024 2.05568 R4 2.75672 -0.00002 0.00000 0.00147 0.00147 2.75819 R5 2.06042 0.00001 0.00000 0.00006 0.00006 2.06048 R6 2.75885 -0.00037 0.00000 0.00031 0.00031 2.75915 R7 2.58867 -0.00042 0.00000 -0.00232 -0.00232 2.58635 R8 2.76094 -0.00023 0.00000 -0.00106 -0.00106 2.75988 R9 2.59398 0.00148 0.00000 0.00331 0.00331 2.59728 R10 2.55850 0.00021 0.00000 0.00036 0.00036 2.55885 R11 2.05878 0.00001 0.00000 0.00025 0.00025 2.05904 R12 2.05994 0.00001 0.00000 0.00007 0.00007 2.06002 R13 3.92859 -0.00035 0.00000 0.04354 0.04354 3.97213 R14 4.07865 -0.00019 0.00000 0.00454 0.00453 4.08318 R15 2.74426 0.00050 0.00000 -0.00031 -0.00031 2.74396 R16 2.69253 0.00038 0.00000 0.00223 0.00223 2.69476 R17 2.04782 -0.00016 0.00000 -0.00078 -0.00078 2.04704 R18 2.05025 -0.00003 0.00000 -0.00069 -0.00068 2.04958 R19 2.04657 0.00015 0.00000 0.00140 0.00140 2.04797 R20 2.04490 0.00015 0.00000 0.00109 0.00109 2.04598 A1 2.09815 -0.00002 0.00000 0.00012 0.00012 2.09828 A2 2.12738 0.00001 0.00000 -0.00013 -0.00013 2.12724 A3 2.05763 0.00001 0.00000 0.00001 0.00001 2.05764 A4 2.12332 -0.00008 0.00000 0.00030 0.00030 2.12362 A5 2.11792 0.00004 0.00000 0.00004 0.00004 2.11796 A6 2.04190 0.00004 0.00000 -0.00034 -0.00034 2.04155 A7 2.06205 0.00009 0.00000 -0.00102 -0.00102 2.06103 A8 2.10495 0.00052 0.00000 -0.00180 -0.00181 2.10315 A9 2.10899 -0.00064 0.00000 0.00347 0.00347 2.11246 A10 2.05153 0.00008 0.00000 0.00065 0.00065 2.05217 A11 2.12123 -0.00027 0.00000 0.00016 0.00016 2.12139 A12 2.10369 0.00015 0.00000 -0.00118 -0.00118 2.10251 A13 2.12194 -0.00005 0.00000 0.00027 0.00027 2.12221 A14 2.04258 0.00003 0.00000 0.00028 0.00028 2.04285 A15 2.11867 0.00002 0.00000 -0.00054 -0.00054 2.11812 A16 2.10890 -0.00003 0.00000 -0.00027 -0.00027 2.10863 A17 2.05337 0.00001 0.00000 0.00030 0.00030 2.05367 A18 2.12091 0.00001 0.00000 -0.00003 -0.00003 2.12088 A19 2.11798 -0.00105 0.00000 0.00187 0.00184 2.11982 A20 1.98264 -0.00076 0.00000 0.00521 0.00526 1.98790 A21 1.71242 -0.00207 0.00000 -0.00652 -0.00651 1.70591 A22 2.13282 0.00001 0.00000 0.00023 0.00018 2.13299 A23 2.16138 0.00030 0.00000 0.00236 0.00227 2.16365 A24 1.74143 0.00149 0.00000 0.00422 0.00423 1.74566 A25 1.97851 -0.00020 0.00000 0.00047 0.00039 1.97890 A26 2.14590 -0.00003 0.00000 -0.00413 -0.00422 2.14168 A27 2.11869 0.00008 0.00000 -0.00169 -0.00178 2.11691 A28 1.96483 -0.00013 0.00000 -0.00192 -0.00201 1.96282 A29 2.28078 0.00000 0.00000 -0.00552 -0.00552 2.27527 D1 -0.02357 -0.00010 0.00000 -0.00012 -0.00012 -0.02369 D2 3.12932 0.00001 0.00000 0.00014 0.00013 3.12946 D3 3.12554 -0.00009 0.00000 -0.00006 -0.00006 3.12548 D4 -0.00475 0.00003 0.00000 0.00019 0.00019 -0.00456 D5 -0.00180 -0.00009 0.00000 0.00114 0.00114 -0.00066 D6 -3.13831 0.00004 0.00000 0.00123 0.00123 -3.13708 D7 3.13256 -0.00010 0.00000 0.00109 0.00109 3.13365 D8 -0.00395 0.00003 0.00000 0.00118 0.00118 -0.00277 D9 0.03478 0.00028 0.00000 -0.00194 -0.00193 0.03285 D10 3.04885 -0.00002 0.00000 0.00409 0.00408 3.05293 D11 -3.11764 0.00017 0.00000 -0.00218 -0.00217 -3.11982 D12 -0.10358 -0.00014 0.00000 0.00385 0.00384 -0.09974 D13 -0.02101 -0.00027 0.00000 0.00291 0.00291 -0.01810 D14 2.99673 -0.00061 0.00000 -0.00059 -0.00059 2.99614 D15 -3.03477 -0.00005 0.00000 -0.00273 -0.00274 -3.03750 D16 -0.01703 -0.00039 0.00000 -0.00622 -0.00623 -0.02326 D17 -1.96503 -0.00118 0.00000 -0.01654 -0.01654 -1.98157 D18 -0.09740 -0.00079 0.00000 -0.01584 -0.01585 -0.11325 D19 2.87877 0.00009 0.00000 0.00818 0.00819 2.88695 D20 1.04558 -0.00144 0.00000 -0.01069 -0.01069 1.03489 D21 2.91322 -0.00105 0.00000 -0.01000 -0.01000 2.90321 D22 -0.39380 -0.00017 0.00000 0.01403 0.01403 -0.37977 D23 -0.00293 0.00009 0.00000 -0.00199 -0.00199 -0.00492 D24 3.14134 -0.00004 0.00000 -0.00330 -0.00330 3.13804 D25 -3.02198 0.00046 0.00000 0.00137 0.00136 -3.02061 D26 0.12229 0.00033 0.00000 0.00006 0.00006 0.12235 D27 0.45935 0.00039 0.00000 0.02159 0.02158 0.48093 D28 -3.05451 0.00012 0.00000 -0.00462 -0.00460 -3.05911 D29 -2.80976 0.00004 0.00000 0.01813 0.01812 -2.79164 D30 -0.04043 -0.00023 0.00000 -0.00808 -0.00807 -0.04849 D31 0.01501 0.00009 0.00000 -0.00003 -0.00003 0.01498 D32 -3.13187 -0.00004 0.00000 -0.00012 -0.00012 -3.13199 D33 -3.12937 0.00023 0.00000 0.00134 0.00134 -3.12803 D34 0.00694 0.00009 0.00000 0.00125 0.00125 0.00818 D35 -0.70079 -0.00028 0.00000 0.00326 0.00322 -0.69757 D36 -2.87905 -0.00008 0.00000 0.00379 0.00382 -2.87524 D37 1.78357 0.00002 0.00000 -0.00265 -0.00262 1.78096 D38 2.34786 -0.00014 0.00000 -0.00372 -0.00375 2.34411 Item Value Threshold Converged? Maximum Force 0.002071 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.025967 0.001800 NO RMS Displacement 0.009873 0.001200 NO Predicted change in Energy=-3.514199D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.741790 0.290689 0.848196 2 6 0 1.862681 1.260078 0.502068 3 6 0 0.737634 0.992091 -0.388326 4 6 0 0.553859 -0.373206 -0.872091 5 6 0 1.526172 -1.377294 -0.448558 6 6 0 2.566535 -1.061262 0.358485 7 1 0 3.589817 0.490059 1.499698 8 1 0 1.970612 2.281131 0.869060 9 1 0 1.378802 -2.393907 -0.811872 10 1 0 3.296560 -1.809872 0.666698 11 8 0 -1.830734 1.031473 0.296046 12 8 0 -1.795112 -1.450663 1.109455 13 6 0 -0.194908 1.961585 -0.640542 14 6 0 -0.569433 -0.742825 -1.572545 15 1 0 -1.142506 -0.044442 -2.171162 16 1 0 -0.737202 -1.772021 -1.863788 17 1 0 -0.195197 2.911773 -0.120380 18 1 0 -0.914627 1.914058 -1.450528 19 16 0 -2.056072 -0.398511 0.182974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353644 0.000000 3 C 2.457151 1.459571 0.000000 4 C 2.861326 2.503785 1.460081 0.000000 5 C 2.437512 2.823590 2.497879 1.460467 0.000000 6 C 1.448551 2.429947 2.849361 2.457357 1.354087 7 H 1.087820 2.138035 3.457111 3.948120 3.397255 8 H 2.134715 1.090358 2.182402 3.476247 3.913785 9 H 3.438112 3.913078 3.472098 2.183435 1.089595 10 H 2.180153 3.392301 3.938550 3.457498 2.136632 11 O 4.664934 3.706213 2.658276 3.003989 4.198262 12 O 4.866626 4.593091 3.824290 3.256548 3.669293 13 C 3.692212 2.455878 1.368636 2.462826 3.761260 14 C 4.229933 3.772375 2.474011 1.374423 2.461190 15 H 4.931186 4.228366 2.790668 2.161788 3.444662 16 H 4.869601 4.642228 3.463010 2.146389 2.698433 17 H 4.053901 2.711162 2.151081 3.452136 4.633239 18 H 4.613984 3.457421 2.169854 2.778960 4.218346 19 S 4.892546 4.267243 3.172531 2.815235 3.766871 6 7 8 9 10 6 C 0.000000 7 H 2.180842 0.000000 8 H 3.433278 2.495489 0.000000 9 H 2.134570 4.306879 5.003173 0.000000 10 H 1.090115 2.463650 4.305275 2.490996 0.000000 11 O 4.870257 5.578914 4.042304 4.823051 5.873650 12 O 4.442921 5.737260 5.307047 3.828176 5.123493 13 C 4.214406 4.590224 2.659038 4.634244 5.303123 14 C 3.696562 5.315829 4.643013 2.664641 4.593332 15 H 4.603262 6.012968 4.933836 3.704679 5.556573 16 H 4.044546 5.929008 5.588269 2.443510 4.761935 17 H 4.862250 4.776577 2.463215 5.577264 5.925014 18 H 4.923774 5.569706 3.720193 4.922018 6.007030 19 S 4.673172 5.865099 4.885221 4.095080 5.556672 11 12 13 14 15 11 O 0.000000 12 O 2.612260 0.000000 13 C 2.101959 4.155307 0.000000 14 C 2.868910 3.032564 2.884914 0.000000 15 H 2.778195 3.628471 2.695344 1.083741 0.000000 16 H 3.704089 3.172163 3.966135 1.082688 1.800911 17 H 2.526643 4.806566 1.083248 3.950306 3.720525 18 H 2.160724 4.318578 1.084589 2.681991 2.099277 19 S 1.452039 1.426006 3.116434 2.326046 2.549887 16 17 18 19 16 H 0.000000 17 H 5.027043 0.000000 18 H 3.713414 1.811714 0.000000 19 S 2.795565 3.809575 3.052737 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 -2.781095 0.149344 -0.766502 2 6 0 -1.937845 1.173635 -0.497973 3 6 0 -0.764158 0.997510 0.351608 4 6 0 -0.491895 -0.336081 0.880042 5 6 0 -1.429679 -1.402718 0.539731 6 6 0 -2.517751 -1.171095 -0.232281 7 1 0 -3.664824 0.280291 -1.387172 8 1 0 -2.112237 2.172189 -0.899668 9 1 0 -1.216311 -2.395085 0.935834 10 1 0 -3.221702 -1.966273 -0.478234 11 8 0 1.767789 1.132719 -0.446762 12 8 0 1.822296 -1.379799 -1.159635 13 6 0 0.128436 2.020601 0.524021 14 6 0 0.677110 -0.621586 1.544086 15 1 0 1.239237 0.127904 2.088853 16 1 0 0.908417 -1.628510 1.867837 17 1 0 0.059111 2.947325 -0.032579 18 1 0 0.883218 2.041548 1.302608 19 16 0 2.069104 -0.278775 -0.287668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6591855 0.8092717 0.6877716 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0098216870 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\endo pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002807 -0.000140 -0.002901 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.540452605435E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012369 0.000009828 0.000001156 2 6 -0.000043934 -0.000039986 0.000043660 3 6 0.000146689 0.000091776 -0.000079972 4 6 -0.000192331 0.000001075 0.000369330 5 6 -0.000000349 0.000001639 0.000021313 6 6 0.000005432 -0.000001694 -0.000003154 7 1 -0.000002613 -0.000003609 0.000002634 8 1 -0.000007302 -0.000000800 0.000009843 9 1 0.000005531 0.000004990 -0.000014503 10 1 0.000003720 0.000000956 0.000002729 11 8 0.000077631 0.000176352 -0.000095486 12 8 -0.000013720 -0.000028768 -0.000055888 13 6 -0.000149676 -0.000081080 0.000039685 14 6 0.000080422 -0.000092653 -0.000324177 15 1 -0.000216113 -0.000013585 0.000231736 16 1 -0.000084832 -0.000024687 0.000025281 17 1 0.000035341 0.000032078 -0.000020336 18 1 -0.000052648 -0.000027676 0.000067391 19 16 0.000396384 -0.000004155 -0.000221242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396384 RMS 0.000114199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000989249 RMS 0.000210733 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.10009 0.00543 0.00663 0.00840 0.01073 Eigenvalues --- 0.01613 0.01738 0.01826 0.02166 0.02266 Eigenvalues --- 0.02306 0.02506 0.02783 0.03018 0.03152 Eigenvalues --- 0.03550 0.05514 0.06947 0.07524 0.08416 Eigenvalues --- 0.08871 0.10327 0.10649 0.10940 0.11160 Eigenvalues --- 0.11190 0.12037 0.14757 0.14805 0.16222 Eigenvalues --- 0.16833 0.18587 0.23355 0.25780 0.26263 Eigenvalues --- 0.26677 0.27021 0.27221 0.27608 0.28020 Eigenvalues --- 0.28067 0.39258 0.40174 0.41256 0.44220 Eigenvalues --- 0.48707 0.54628 0.64668 0.68844 0.70620 Eigenvalues --- 0.75416 Eigenvectors required to have negative eigenvalues: R13 D27 D22 D19 D29 1 -0.63043 0.29001 -0.28841 -0.23566 0.20438 A21 D20 R15 A24 R14 1 -0.18566 -0.16952 0.16355 0.15585 -0.15306 RFO step: Lambda0=8.274868803D-06 Lambda=-1.57202556D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00266618 RMS(Int)= 0.00000529 Iteration 2 RMS(Cart)= 0.00000696 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55802 0.00000 0.00000 -0.00013 -0.00013 2.55789 R2 2.73737 0.00002 0.00000 0.00018 0.00018 2.73755 R3 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05568 R4 2.75819 -0.00002 0.00000 0.00017 0.00017 2.75836 R5 2.06048 0.00000 0.00000 0.00002 0.00002 2.06050 R6 2.75915 0.00005 0.00000 0.00051 0.00051 2.75967 R7 2.58635 -0.00010 0.00000 -0.00039 -0.00039 2.58596 R8 2.75988 0.00001 0.00000 0.00027 0.00027 2.76016 R9 2.59728 0.00025 0.00000 -0.00038 -0.00038 2.59690 R10 2.55885 0.00002 0.00000 -0.00014 -0.00014 2.55872 R11 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R13 3.97213 -0.00050 0.00000 0.00312 0.00312 3.97524 R14 4.08318 -0.00008 0.00000 -0.00076 -0.00076 4.08242 R15 2.74396 -0.00001 0.00000 -0.00044 -0.00044 2.74351 R16 2.69476 -0.00002 0.00000 -0.00028 -0.00028 2.69448 R17 2.04704 0.00002 0.00000 0.00005 0.00005 2.04709 R18 2.04958 -0.00003 0.00000 -0.00007 -0.00007 2.04950 R19 2.04797 -0.00002 0.00000 -0.00009 -0.00009 2.04788 R20 2.04598 0.00003 0.00000 0.00010 0.00010 2.04609 A1 2.09828 0.00000 0.00000 -0.00001 -0.00001 2.09827 A2 2.12724 0.00000 0.00000 0.00008 0.00008 2.12732 A3 2.05764 0.00000 0.00000 -0.00008 -0.00007 2.05757 A4 2.12362 -0.00002 0.00000 0.00013 0.00013 2.12375 A5 2.11796 0.00001 0.00000 0.00001 0.00001 2.11797 A6 2.04155 0.00001 0.00000 -0.00014 -0.00014 2.04141 A7 2.06103 0.00005 0.00000 -0.00012 -0.00012 2.06091 A8 2.10315 0.00022 0.00000 -0.00001 -0.00001 2.10314 A9 2.11246 -0.00029 0.00000 0.00009 0.00009 2.11255 A10 2.05217 -0.00004 0.00000 -0.00018 -0.00018 2.05199 A11 2.12139 0.00005 0.00000 0.00079 0.00079 2.12218 A12 2.10251 -0.00001 0.00000 -0.00029 -0.00029 2.10222 A13 2.12221 0.00000 0.00000 0.00014 0.00014 2.12234 A14 2.04285 -0.00001 0.00000 -0.00015 -0.00015 2.04271 A15 2.11812 0.00000 0.00000 0.00001 0.00001 2.11813 A16 2.10863 0.00001 0.00000 0.00001 0.00001 2.10863 A17 2.05367 -0.00001 0.00000 -0.00008 -0.00008 2.05358 A18 2.12088 0.00000 0.00000 0.00008 0.00008 2.12096 A19 2.11982 -0.00085 0.00000 -0.00264 -0.00264 2.11718 A20 1.98790 -0.00058 0.00000 -0.00135 -0.00135 1.98655 A21 1.70591 -0.00099 0.00000 -0.00163 -0.00163 1.70428 A22 2.13299 0.00007 0.00000 0.00005 0.00005 2.13305 A23 2.16365 0.00013 0.00000 0.00046 0.00046 2.16411 A24 1.74566 0.00069 0.00000 0.00211 0.00211 1.74777 A25 1.97890 -0.00017 0.00000 -0.00032 -0.00032 1.97858 A26 2.14168 0.00012 0.00000 0.00166 0.00165 2.14332 A27 2.11691 0.00006 0.00000 0.00083 0.00082 2.11773 A28 1.96282 -0.00006 0.00000 -0.00003 -0.00004 1.96278 A29 2.27527 0.00016 0.00000 0.00176 0.00176 2.27703 D1 -0.02369 -0.00003 0.00000 0.00019 0.00019 -0.02350 D2 3.12946 0.00001 0.00000 -0.00014 -0.00014 3.12931 D3 3.12548 -0.00004 0.00000 0.00028 0.00028 3.12576 D4 -0.00456 0.00001 0.00000 -0.00005 -0.00005 -0.00461 D5 -0.00066 -0.00004 0.00000 -0.00074 -0.00074 -0.00140 D6 -3.13708 0.00000 0.00000 -0.00070 -0.00070 -3.13778 D7 3.13365 -0.00004 0.00000 -0.00083 -0.00083 3.13282 D8 -0.00277 0.00000 0.00000 -0.00079 -0.00079 -0.00356 D9 0.03285 0.00012 0.00000 0.00124 0.00124 0.03409 D10 3.05293 -0.00001 0.00000 0.00096 0.00096 3.05388 D11 -3.11982 0.00008 0.00000 0.00156 0.00156 -3.11825 D12 -0.09974 -0.00005 0.00000 0.00128 0.00128 -0.09846 D13 -0.01810 -0.00014 0.00000 -0.00209 -0.00209 -0.02019 D14 2.99614 -0.00019 0.00000 0.00071 0.00071 2.99686 D15 -3.03750 -0.00004 0.00000 -0.00180 -0.00180 -3.03930 D16 -0.02326 -0.00010 0.00000 0.00101 0.00101 -0.02225 D17 -1.98157 -0.00036 0.00000 0.00150 0.00150 -1.98007 D18 -0.11325 -0.00018 0.00000 0.00297 0.00297 -0.11027 D19 2.88695 0.00006 0.00000 0.00469 0.00469 2.89165 D20 1.03489 -0.00047 0.00000 0.00119 0.00119 1.03608 D21 2.90321 -0.00030 0.00000 0.00266 0.00266 2.90588 D22 -0.37977 -0.00005 0.00000 0.00438 0.00438 -0.37539 D23 -0.00492 0.00007 0.00000 0.00163 0.00163 -0.00329 D24 3.13804 0.00003 0.00000 0.00164 0.00164 3.13968 D25 -3.02061 0.00012 0.00000 -0.00122 -0.00122 -3.02183 D26 0.12235 0.00008 0.00000 -0.00121 -0.00121 0.12114 D27 0.48093 -0.00024 0.00000 -0.00942 -0.00943 0.47150 D28 -3.05911 0.00010 0.00000 -0.00184 -0.00184 -3.06095 D29 -2.79164 -0.00030 0.00000 -0.00653 -0.00653 -2.79817 D30 -0.04849 0.00004 0.00000 0.00105 0.00105 -0.04744 D31 0.01498 0.00003 0.00000 -0.00021 -0.00021 0.01477 D32 -3.13199 -0.00002 0.00000 -0.00025 -0.00025 -3.13224 D33 -3.12803 0.00006 0.00000 -0.00022 -0.00022 -3.12826 D34 0.00818 0.00002 0.00000 -0.00027 -0.00027 0.00792 D35 -0.69757 0.00004 0.00000 0.00115 0.00114 -0.69643 D36 -2.87524 0.00007 0.00000 0.00098 0.00098 -2.87425 D37 1.78096 0.00004 0.00000 -0.00017 -0.00017 1.78079 D38 2.34411 -0.00007 0.00000 -0.00055 -0.00055 2.34355 Item Value Threshold Converged? Maximum Force 0.000989 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.013225 0.001800 NO RMS Displacement 0.002668 0.001200 NO Predicted change in Energy=-3.722163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.740222 0.290252 0.849394 2 6 0 1.861599 1.259805 0.502764 3 6 0 0.737239 0.992406 -0.388821 4 6 0 0.552780 -0.373284 -0.872035 5 6 0 1.525452 -1.377327 -0.448723 6 6 0 2.565386 -1.061554 0.358855 7 1 0 3.587531 0.489170 1.501963 8 1 0 1.969116 2.280672 0.870432 9 1 0 1.378518 -2.393733 -0.812812 10 1 0 3.295444 -1.810147 0.667029 11 8 0 -1.830255 1.031990 0.297050 12 8 0 -1.788113 -1.451059 1.109659 13 6 0 -0.194098 1.962426 -0.642338 14 6 0 -0.569094 -0.743098 -1.574259 15 1 0 -1.146615 -0.044614 -2.168381 16 1 0 -0.736685 -1.772069 -1.866596 17 1 0 -0.192611 2.913877 -0.124440 18 1 0 -0.915869 1.913695 -1.450374 19 16 0 -2.051273 -0.398472 0.184519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353575 0.000000 3 C 2.457262 1.459661 0.000000 4 C 2.861556 2.504009 1.460353 0.000000 5 C 2.437539 2.823612 2.498099 1.460611 0.000000 6 C 1.448647 2.429966 2.849543 2.457516 1.354015 7 H 1.087817 2.138017 3.457235 3.948342 3.397228 8 H 2.134670 1.090371 2.182399 3.476446 3.913817 9 H 3.438160 3.913112 3.472311 2.183475 1.089601 10 H 2.180185 3.392271 3.938722 3.457672 2.136611 11 O 4.663103 3.704592 2.657821 3.003400 4.197827 12 O 4.858572 4.586666 3.820126 3.250921 3.662472 13 C 3.692108 2.455774 1.368429 2.462951 3.761421 14 C 4.230068 3.772785 2.474619 1.374220 2.460934 15 H 4.932202 4.229170 2.791264 2.162518 3.445764 16 H 4.870181 4.642974 3.463899 2.146735 2.698787 17 H 4.053797 2.710925 2.150946 3.452526 4.633717 18 H 4.614272 3.457839 2.169893 2.778791 4.218314 19 S 4.886188 4.261658 3.168448 2.810344 3.761930 6 7 8 9 10 6 C 0.000000 7 H 2.180877 0.000000 8 H 3.433326 2.495511 0.000000 9 H 2.134515 4.306860 5.003216 0.000000 10 H 1.090113 2.463593 4.305266 2.491005 0.000000 11 O 4.869128 5.576637 4.040198 4.823235 5.872599 12 O 4.434904 5.728520 5.300926 3.822575 5.115410 13 C 4.214451 4.590123 2.658806 4.634469 5.303173 14 C 3.696390 5.315934 4.643512 2.664130 4.593105 15 H 4.604350 6.014025 4.934483 3.705702 5.557747 16 H 4.044890 5.929523 5.589042 2.443566 4.762224 17 H 4.862528 4.776386 2.462474 5.577905 5.925314 18 H 4.923876 5.570115 3.720746 4.921852 6.007125 19 S 4.667291 5.858300 4.879736 4.091357 5.550948 11 12 13 14 15 11 O 0.000000 12 O 2.612976 0.000000 13 C 2.103608 4.154787 0.000000 14 C 2.871108 3.031605 2.885993 0.000000 15 H 2.775750 3.624245 2.695238 1.083694 0.000000 16 H 3.706751 3.172797 3.967324 1.082742 1.800894 17 H 2.530027 4.808461 1.083273 3.951858 3.720282 18 H 2.160323 4.316961 1.084551 2.682191 2.098512 19 S 1.451804 1.425859 3.115547 2.325709 2.545538 16 17 18 19 16 H 0.000000 17 H 5.028839 0.000000 18 H 3.713516 1.811511 0.000000 19 S 2.796781 3.810741 3.050924 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 -2.778616 0.150110 -0.766595 2 6 0 -1.935227 1.174238 -0.498226 3 6 0 -0.761985 0.998436 0.352190 4 6 0 -0.489519 -0.335483 0.880443 5 6 0 -1.428313 -1.401735 0.541094 6 6 0 -2.516129 -1.170109 -0.231150 7 1 0 -3.661810 0.280813 -1.388071 8 1 0 -2.108871 2.172539 -0.900905 9 1 0 -1.215711 -2.393848 0.938265 10 1 0 -3.220601 -1.965005 -0.476520 11 8 0 1.768794 1.132184 -0.448610 12 8 0 1.815358 -1.381808 -1.159466 13 6 0 0.130011 2.021664 0.525241 14 6 0 0.678252 -0.621521 1.546007 15 1 0 1.245195 0.128010 2.085609 16 1 0 0.909031 -1.628182 1.871130 17 1 0 0.059209 2.949490 -0.029381 18 1 0 0.887109 2.041329 1.301557 19 16 0 2.065149 -0.280109 -0.289443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575964 0.8108224 0.6889362 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0643839421 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\endo pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000185 -0.000317 0.000344 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.540807965797E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002374 0.000002172 -0.000000402 2 6 -0.000008624 -0.000013841 0.000022744 3 6 0.000020067 0.000052716 -0.000061507 4 6 0.000060355 0.000014776 0.000039173 5 6 -0.000013124 -0.000000083 0.000008774 6 6 0.000002013 0.000001279 0.000002011 7 1 -0.000000487 -0.000000734 0.000001721 8 1 0.000000096 0.000000577 -0.000000448 9 1 0.000001566 0.000001307 -0.000004189 10 1 0.000000987 0.000000334 -0.000000311 11 8 0.000050137 -0.000019143 -0.000031972 12 8 -0.000001625 -0.000019398 0.000022495 13 6 -0.000022580 -0.000027360 0.000016239 14 6 0.000005669 -0.000008812 -0.000066157 15 1 -0.000016068 0.000020642 0.000003359 16 1 -0.000020708 0.000004533 0.000027459 17 1 0.000016019 0.000003500 -0.000009250 18 1 -0.000003857 -0.000003824 0.000016634 19 16 -0.000067462 -0.000008641 0.000013625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067462 RMS 0.000023548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000136640 RMS 0.000025395 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.10171 0.00541 0.00653 0.00853 0.01068 Eigenvalues --- 0.01560 0.01631 0.01812 0.02156 0.02263 Eigenvalues --- 0.02312 0.02517 0.02809 0.03029 0.03225 Eigenvalues --- 0.03566 0.05801 0.06926 0.07511 0.08414 Eigenvalues --- 0.08868 0.10332 0.10656 0.10941 0.11161 Eigenvalues --- 0.11190 0.12076 0.14765 0.14832 0.16264 Eigenvalues --- 0.16821 0.19503 0.23394 0.25801 0.26263 Eigenvalues --- 0.26678 0.27040 0.27229 0.27609 0.28030 Eigenvalues --- 0.28067 0.39410 0.40217 0.41263 0.44295 Eigenvalues --- 0.48800 0.54769 0.64668 0.68838 0.70624 Eigenvalues --- 0.75435 Eigenvectors required to have negative eigenvalues: R13 D27 D22 D19 D29 1 -0.63688 0.29858 -0.28387 -0.24533 0.20981 A21 R15 D20 R14 A24 1 -0.18159 0.15822 -0.15646 -0.14896 0.13814 RFO step: Lambda0=4.491320128D-08 Lambda=-4.74830987D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056730 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55789 0.00000 0.00000 0.00001 0.00001 2.55790 R2 2.73755 0.00000 0.00000 -0.00001 -0.00001 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75836 0.00000 0.00000 -0.00002 -0.00002 2.75834 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75967 -0.00004 0.00000 -0.00004 -0.00004 2.75963 R7 2.58596 -0.00004 0.00000 0.00003 0.00003 2.58599 R8 2.76016 -0.00001 0.00000 -0.00005 -0.00005 2.76011 R9 2.59690 0.00004 0.00000 0.00008 0.00008 2.59698 R10 2.55872 0.00001 0.00000 0.00002 0.00002 2.55873 R11 2.05905 0.00000 0.00000 -0.00001 -0.00001 2.05904 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R13 3.97524 0.00004 0.00000 -0.00135 -0.00135 3.97390 R14 4.08242 -0.00001 0.00000 -0.00100 -0.00100 4.08142 R15 2.74351 0.00004 0.00000 0.00002 0.00002 2.74354 R16 2.69448 0.00003 0.00000 0.00002 0.00002 2.69450 R17 2.04709 0.00000 0.00000 0.00000 0.00000 2.04709 R18 2.04950 0.00000 0.00000 -0.00001 -0.00001 2.04949 R19 2.04788 0.00002 0.00000 0.00006 0.00006 2.04794 R20 2.04609 -0.00001 0.00000 -0.00009 -0.00009 2.04599 A1 2.09827 0.00000 0.00000 0.00001 0.00001 2.09828 A2 2.12732 0.00000 0.00000 -0.00001 -0.00001 2.12732 A3 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A4 2.12375 -0.00001 0.00000 0.00001 0.00001 2.12377 A5 2.11797 0.00000 0.00000 -0.00001 -0.00001 2.11796 A6 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06091 0.00000 0.00000 -0.00006 -0.00006 2.06085 A8 2.10314 0.00003 0.00000 0.00010 0.00010 2.10324 A9 2.11255 -0.00003 0.00000 -0.00018 -0.00018 2.11237 A10 2.05199 0.00002 0.00000 0.00007 0.00007 2.05207 A11 2.12218 -0.00006 0.00000 -0.00017 -0.00017 2.12201 A12 2.10222 0.00004 0.00000 0.00008 0.00008 2.10229 A13 2.12234 -0.00001 0.00000 -0.00004 -0.00004 2.12231 A14 2.04271 0.00000 0.00000 0.00001 0.00001 2.04272 A15 2.11813 0.00001 0.00000 0.00003 0.00003 2.11816 A16 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A17 2.05358 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12096 0.00000 0.00000 0.00001 0.00001 2.12096 A19 2.11718 0.00014 0.00000 0.00134 0.00134 2.11851 A20 1.98655 0.00009 0.00000 0.00085 0.00085 1.98739 A21 1.70428 0.00006 0.00000 0.00000 0.00000 1.70428 A22 2.13305 -0.00002 0.00000 -0.00011 -0.00011 2.13294 A23 2.16411 -0.00001 0.00000 0.00001 0.00001 2.16412 A24 1.74777 -0.00002 0.00000 0.00051 0.00051 1.74829 A25 1.97858 0.00003 0.00000 0.00002 0.00002 1.97860 A26 2.14332 -0.00001 0.00000 -0.00008 -0.00008 2.14324 A27 2.11773 0.00002 0.00000 0.00018 0.00018 2.11791 A28 1.96278 0.00000 0.00000 0.00020 0.00020 1.96298 A29 2.27703 0.00000 0.00000 0.00012 0.00012 2.27715 D1 -0.02350 0.00000 0.00000 0.00013 0.00013 -0.02337 D2 3.12931 -0.00001 0.00000 0.00005 0.00005 3.12937 D3 3.12576 0.00000 0.00000 0.00019 0.00019 3.12595 D4 -0.00461 0.00000 0.00000 0.00011 0.00011 -0.00450 D5 -0.00140 0.00000 0.00000 -0.00033 -0.00033 -0.00173 D6 -3.13778 0.00000 0.00000 -0.00035 -0.00035 -3.13813 D7 3.13282 0.00000 0.00000 -0.00038 -0.00038 3.13244 D8 -0.00356 0.00000 0.00000 -0.00040 -0.00040 -0.00396 D9 0.03409 0.00000 0.00000 0.00038 0.00038 0.03447 D10 3.05388 -0.00001 0.00000 -0.00094 -0.00094 3.05294 D11 -3.11825 0.00000 0.00000 0.00045 0.00045 -3.11780 D12 -0.09846 -0.00001 0.00000 -0.00086 -0.00086 -0.09932 D13 -0.02019 0.00000 0.00000 -0.00068 -0.00068 -0.02087 D14 2.99686 0.00000 0.00000 -0.00081 -0.00081 2.99604 D15 -3.03930 0.00001 0.00000 0.00062 0.00062 -3.03868 D16 -0.02225 0.00001 0.00000 0.00049 0.00049 -0.02176 D17 -1.98007 0.00002 0.00000 0.00078 0.00078 -1.97930 D18 -0.11027 0.00003 0.00000 0.00137 0.00137 -0.10890 D19 2.89165 0.00001 0.00000 0.00067 0.00067 2.89231 D20 1.03608 0.00001 0.00000 -0.00057 -0.00057 1.03551 D21 2.90588 0.00002 0.00000 0.00003 0.00003 2.90590 D22 -0.37539 0.00000 0.00000 -0.00068 -0.00068 -0.37606 D23 -0.00329 0.00000 0.00000 0.00051 0.00051 -0.00278 D24 3.13968 0.00000 0.00000 0.00063 0.00063 3.14031 D25 -3.02183 0.00000 0.00000 0.00066 0.00066 -3.02117 D26 0.12114 0.00001 0.00000 0.00078 0.00078 0.12191 D27 0.47150 -0.00001 0.00000 -0.00038 -0.00038 0.47112 D28 -3.06095 0.00003 0.00000 0.00063 0.00063 -3.06033 D29 -2.79817 -0.00001 0.00000 -0.00051 -0.00051 -2.79869 D30 -0.04744 0.00003 0.00000 0.00049 0.00049 -0.04695 D31 0.01477 0.00000 0.00000 -0.00001 -0.00001 0.01476 D32 -3.13224 0.00000 0.00000 0.00001 0.00001 -3.13223 D33 -3.12826 0.00000 0.00000 -0.00013 -0.00013 -3.12839 D34 0.00792 0.00000 0.00000 -0.00011 -0.00011 0.00781 D35 -0.69643 -0.00003 0.00000 -0.00052 -0.00052 -0.69695 D36 -2.87425 -0.00002 0.00000 -0.00056 -0.00056 -2.87481 D37 1.78079 0.00000 0.00000 0.00053 0.00053 1.78132 D38 2.34355 0.00002 0.00000 0.00089 0.00089 2.34445 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002243 0.001800 NO RMS Displacement 0.000567 0.001200 YES Predicted change in Energy=-2.149575D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.740106 0.290260 0.849599 2 6 0 1.861716 1.259904 0.502610 3 6 0 0.737705 0.992638 -0.389435 4 6 0 0.553087 -0.373130 -0.872311 5 6 0 1.525683 -1.377200 -0.448980 6 6 0 2.565444 -1.061487 0.358856 7 1 0 3.587063 0.489059 1.502661 8 1 0 1.969148 2.280739 0.870393 9 1 0 1.378911 -2.393527 -0.813344 10 1 0 3.295488 -1.810077 0.667067 11 8 0 -1.829068 1.031414 0.296838 12 8 0 -1.789236 -1.451592 1.109990 13 6 0 -0.194103 1.962337 -0.642545 14 6 0 -0.569097 -0.742862 -1.574164 15 1 0 -1.146843 -0.044204 -2.167921 16 1 0 -0.737390 -1.771842 -1.865889 17 1 0 -0.192435 2.913887 -0.124825 18 1 0 -0.916014 1.913496 -1.450439 19 16 0 -2.051493 -0.398876 0.184727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353580 0.000000 3 C 2.457265 1.459650 0.000000 4 C 2.861488 2.503941 1.460333 0.000000 5 C 2.437531 2.823608 2.498117 1.460585 0.000000 6 C 1.448639 2.429970 2.849561 2.457476 1.354023 7 H 1.087817 2.138019 3.457233 3.948274 3.397221 8 H 2.134670 1.090372 2.182390 3.476387 3.913813 9 H 3.438160 3.913106 3.472313 2.183454 1.089598 10 H 2.180180 3.392275 3.938738 3.457638 2.136622 11 O 4.661781 3.703571 2.657216 3.002386 4.196668 12 O 4.859711 4.588091 3.822037 3.252549 3.663960 13 C 3.692142 2.455847 1.368447 2.462822 3.761335 14 C 4.229987 3.772653 2.474525 1.374262 2.461001 15 H 4.932105 4.228931 2.790980 2.162535 3.445871 16 H 4.870227 4.642911 3.463837 2.146840 2.699050 17 H 4.053728 2.710880 2.150902 3.452393 4.633620 18 H 4.614356 3.457943 2.169907 2.778696 4.218233 19 S 4.886346 4.262137 3.169479 2.811020 3.762298 6 7 8 9 10 6 C 0.000000 7 H 2.180868 0.000000 8 H 3.433324 2.495502 0.000000 9 H 2.134536 4.306868 5.003211 0.000000 10 H 1.090112 2.463587 4.305264 2.491043 0.000000 11 O 4.867835 5.575180 4.039335 4.822226 5.871304 12 O 4.436172 5.729302 5.302184 3.824083 5.116552 13 C 4.214429 4.590171 2.658950 4.634339 5.303153 14 C 3.696408 5.315839 4.643351 2.664260 4.593155 15 H 4.604404 6.013934 4.934178 3.705891 5.557856 16 H 4.045097 5.929560 5.588918 2.443987 4.762502 17 H 4.862452 4.776307 2.462474 5.577798 5.925245 18 H 4.923883 5.570236 3.720926 4.921689 6.007127 19 S 4.667492 5.858216 4.880167 4.091754 5.551067 11 12 13 14 15 11 O 0.000000 12 O 2.613068 0.000000 13 C 2.102896 4.155808 0.000000 14 C 2.869884 3.032444 2.885591 0.000000 15 H 2.774423 3.624653 2.694567 1.083725 0.000000 16 H 3.705050 3.172505 3.966840 1.082693 1.801001 17 H 2.529836 4.809569 1.083275 3.951490 3.719602 18 H 2.159795 4.317653 1.084543 2.681772 2.097773 19 S 1.451817 1.425868 3.116024 2.325838 2.545415 16 17 18 19 16 H 0.000000 17 H 5.028353 0.000000 18 H 3.712980 1.811519 0.000000 19 S 2.795877 3.811341 3.051253 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 -2.778468 0.148915 -0.767164 2 6 0 -1.935691 1.173550 -0.498780 3 6 0 -0.762803 0.998658 0.352292 4 6 0 -0.489766 -0.335026 0.880792 5 6 0 -1.428071 -1.401779 0.541780 6 6 0 -2.515732 -1.170925 -0.230929 7 1 0 -3.661312 0.278919 -1.389282 8 1 0 -2.109569 2.171587 -0.902014 9 1 0 -1.215309 -2.393566 0.939668 10 1 0 -3.219884 -1.966174 -0.476069 11 8 0 1.767309 1.132110 -0.448660 12 8 0 1.817114 -1.382033 -1.159099 13 6 0 0.129281 2.021961 0.524583 14 6 0 0.678333 -0.620288 1.546199 15 1 0 1.245157 0.129841 2.085159 16 1 0 0.910113 -1.626730 1.871126 17 1 0 0.058026 2.949626 -0.030255 18 1 0 0.886438 2.042113 1.300819 19 16 0 2.065528 -0.279789 -0.289358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574945 0.8107182 0.6888832 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0625398022 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\endo pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000210 0.000046 -0.000167 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.540822369436E-02 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000300 -0.000003596 0.000001571 2 6 -0.000000192 0.000004784 -0.000005278 3 6 -0.000008135 -0.000014247 0.000014108 4 6 0.000019990 0.000008577 0.000005151 5 6 -0.000004103 0.000002148 -0.000003033 6 6 0.000002919 0.000002862 0.000001463 7 1 0.000000954 0.000000333 -0.000001134 8 1 0.000001666 0.000000830 -0.000002248 9 1 -0.000000380 -0.000000305 0.000000681 10 1 -0.000000478 -0.000000447 0.000001075 11 8 -0.000008482 0.000025620 0.000016573 12 8 0.000004344 -0.000002480 -0.000003521 13 6 0.000003179 0.000006516 -0.000005686 14 6 -0.000033703 -0.000027773 0.000000537 15 1 0.000008808 0.000003423 -0.000008807 16 1 0.000011187 -0.000006134 -0.000011348 17 1 -0.000002874 -0.000001239 0.000004748 18 1 -0.000000789 0.000000727 0.000000030 19 16 0.000006386 0.000000400 -0.000004882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033703 RMS 0.000009067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047390 RMS 0.000011995 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09755 0.00328 0.00630 0.00790 0.01047 Eigenvalues --- 0.01473 0.01606 0.01897 0.02155 0.02273 Eigenvalues --- 0.02311 0.02518 0.02811 0.03026 0.03215 Eigenvalues --- 0.03613 0.06105 0.06966 0.07557 0.08414 Eigenvalues --- 0.08982 0.10333 0.10656 0.10941 0.11161 Eigenvalues --- 0.11189 0.12182 0.14766 0.14839 0.16277 Eigenvalues --- 0.16880 0.19705 0.23619 0.25828 0.26262 Eigenvalues --- 0.26712 0.27057 0.27233 0.27620 0.28041 Eigenvalues --- 0.28067 0.39424 0.40232 0.41373 0.44393 Eigenvalues --- 0.48807 0.54775 0.64668 0.68836 0.70630 Eigenvalues --- 0.75487 Eigenvectors required to have negative eigenvalues: R13 D27 D22 D19 D29 1 -0.64137 0.29963 -0.28153 -0.24997 0.20772 A21 R15 D20 R14 A24 1 -0.18066 0.15683 -0.15216 -0.15077 0.13045 RFO step: Lambda0=2.666429577D-12 Lambda=-7.26174669D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040022 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55790 0.00000 0.00000 0.00000 0.00000 2.55790 R2 2.73753 -0.00001 0.00000 -0.00001 -0.00001 2.73752 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R6 2.75963 0.00003 0.00000 -0.00001 -0.00001 2.75962 R7 2.58599 0.00002 0.00000 0.00002 0.00002 2.58601 R8 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R9 2.59698 0.00003 0.00000 0.00004 0.00004 2.59702 R10 2.55873 0.00000 0.00000 0.00000 0.00000 2.55874 R11 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 3.97390 -0.00001 0.00000 -0.00023 -0.00023 3.97367 R14 4.08142 0.00000 0.00000 0.00004 0.00004 4.08146 R15 2.74354 0.00000 0.00000 0.00004 0.00004 2.74358 R16 2.69450 0.00000 0.00000 0.00000 0.00000 2.69450 R17 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R18 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R19 2.04794 0.00000 0.00000 -0.00001 -0.00001 2.04794 R20 2.04599 0.00001 0.00000 0.00002 0.00002 2.04601 A1 2.09828 0.00000 0.00000 -0.00001 -0.00001 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 0.00001 0.00001 2.05757 A4 2.12377 0.00001 0.00000 0.00002 0.00002 2.12378 A5 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11795 A6 2.04141 0.00000 0.00000 -0.00001 -0.00001 2.04140 A7 2.06085 -0.00001 0.00000 0.00001 0.00001 2.06086 A8 2.10324 -0.00004 0.00000 -0.00010 -0.00010 2.10314 A9 2.11237 0.00005 0.00000 0.00007 0.00007 2.11244 A10 2.05207 -0.00001 0.00000 -0.00002 -0.00002 2.05205 A11 2.12201 0.00004 0.00000 0.00009 0.00009 2.12211 A12 2.10229 -0.00003 0.00000 -0.00008 -0.00008 2.10221 A13 2.12231 0.00001 0.00000 0.00002 0.00002 2.12233 A14 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A15 2.11816 0.00000 0.00000 -0.00002 -0.00002 2.11814 A16 2.10862 0.00000 0.00000 -0.00001 -0.00001 2.10862 A17 2.05359 0.00000 0.00000 0.00001 0.00001 2.05360 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.11851 -0.00003 0.00000 -0.00044 -0.00044 2.11807 A20 1.98739 -0.00002 0.00000 -0.00072 -0.00072 1.98667 A21 1.70428 0.00001 0.00000 0.00006 0.00006 1.70434 A22 2.13294 -0.00001 0.00000 -0.00002 -0.00002 2.13292 A23 2.16412 0.00001 0.00000 0.00003 0.00003 2.16415 A24 1.74829 -0.00001 0.00000 -0.00017 -0.00017 1.74812 A25 1.97860 0.00000 0.00000 -0.00002 -0.00002 1.97858 A26 2.14324 -0.00001 0.00000 -0.00009 -0.00009 2.14315 A27 2.11791 -0.00001 0.00000 -0.00007 -0.00007 2.11784 A28 1.96298 0.00001 0.00000 0.00008 0.00008 1.96306 A29 2.27715 0.00001 0.00000 0.00004 0.00004 2.27719 D1 -0.02337 0.00000 0.00000 0.00023 0.00023 -0.02314 D2 3.12937 0.00000 0.00000 0.00023 0.00023 3.12960 D3 3.12595 0.00000 0.00000 0.00016 0.00016 3.12611 D4 -0.00450 0.00000 0.00000 0.00016 0.00016 -0.00433 D5 -0.00173 0.00000 0.00000 0.00005 0.00005 -0.00168 D6 -3.13813 0.00000 0.00000 -0.00002 -0.00002 -3.13815 D7 3.13244 0.00000 0.00000 0.00012 0.00012 3.13255 D8 -0.00396 0.00000 0.00000 0.00004 0.00004 -0.00392 D9 0.03447 -0.00001 0.00000 -0.00041 -0.00041 0.03406 D10 3.05294 0.00000 0.00000 -0.00057 -0.00057 3.05238 D11 -3.11780 -0.00001 0.00000 -0.00041 -0.00041 -3.11821 D12 -0.09932 0.00000 0.00000 -0.00057 -0.00057 -0.09989 D13 -0.02087 0.00001 0.00000 0.00031 0.00031 -0.02057 D14 2.99604 0.00001 0.00000 0.00028 0.00028 2.99632 D15 -3.03868 0.00000 0.00000 0.00048 0.00048 -3.03820 D16 -0.02176 0.00001 0.00000 0.00045 0.00045 -0.02131 D17 -1.97930 0.00001 0.00000 0.00038 0.00038 -1.97891 D18 -0.10890 0.00000 0.00000 0.00021 0.00021 -0.10869 D19 2.89231 0.00000 0.00000 0.00019 0.00019 2.89251 D20 1.03551 0.00002 0.00000 0.00022 0.00022 1.03573 D21 2.90590 0.00000 0.00000 0.00004 0.00004 2.90594 D22 -0.37606 0.00000 0.00000 0.00002 0.00002 -0.37604 D23 -0.00278 0.00000 0.00000 -0.00005 -0.00005 -0.00282 D24 3.14031 0.00000 0.00000 -0.00001 -0.00001 3.14029 D25 -3.02117 -0.00001 0.00000 -0.00003 -0.00003 -3.02120 D26 0.12191 -0.00001 0.00000 0.00000 0.00000 0.12192 D27 0.47112 0.00001 0.00000 0.00006 0.00006 0.47119 D28 -3.06033 -0.00002 0.00000 -0.00020 -0.00020 -3.06052 D29 -2.79869 0.00001 0.00000 0.00004 0.00004 -2.79865 D30 -0.04695 -0.00001 0.00000 -0.00022 -0.00022 -0.04717 D31 0.01476 0.00000 0.00000 -0.00014 -0.00014 0.01462 D32 -3.13223 0.00000 0.00000 -0.00006 -0.00006 -3.13229 D33 -3.12839 0.00000 0.00000 -0.00017 -0.00017 -3.12856 D34 0.00781 0.00000 0.00000 -0.00010 -0.00010 0.00771 D35 -0.69695 0.00000 0.00000 -0.00078 -0.00078 -0.69773 D36 -2.87481 0.00000 0.00000 -0.00073 -0.00073 -2.87554 D37 1.78132 0.00000 0.00000 0.00068 0.00068 1.78199 D38 2.34445 -0.00001 0.00000 0.00043 0.00043 2.34487 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001819 0.001800 NO RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-3.630747D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.740031 0.290298 0.849581 2 6 0 1.861800 1.259985 0.502308 3 6 0 0.737678 0.992643 -0.389582 4 6 0 0.553059 -0.373134 -0.872407 5 6 0 1.525549 -1.377218 -0.448857 6 6 0 2.565239 -1.061512 0.359078 7 1 0 3.586978 0.489128 1.502645 8 1 0 1.969452 2.280925 0.869738 9 1 0 1.378779 -2.393566 -0.813171 10 1 0 3.295158 -1.810144 0.667485 11 8 0 -1.828759 1.031647 0.297801 12 8 0 -1.789124 -1.451934 1.109350 13 6 0 -0.194258 1.962323 -0.642362 14 6 0 -0.569026 -0.742977 -1.574399 15 1 0 -1.146611 -0.044336 -2.168326 16 1 0 -0.737084 -1.771991 -1.866176 17 1 0 -0.192430 2.913866 -0.124618 18 1 0 -0.916445 1.913505 -1.450002 19 16 0 -2.051315 -0.398576 0.184804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353581 0.000000 3 C 2.457281 1.459654 0.000000 4 C 2.861508 2.503942 1.460326 0.000000 5 C 2.437522 2.823583 2.498099 1.460588 0.000000 6 C 1.448633 2.429957 2.849566 2.457496 1.354025 7 H 1.087817 2.138022 3.457248 3.948295 3.397219 8 H 2.134665 1.090373 2.182390 3.476388 3.913791 9 H 3.438149 3.913084 3.472297 2.183452 1.089600 10 H 2.180179 3.392269 3.938744 3.457654 2.136623 11 O 4.661319 3.703267 2.657182 3.002641 4.196607 12 O 4.859639 4.588273 3.821974 3.252229 3.663420 13 C 3.692101 2.455793 1.368459 2.462877 3.761345 14 C 4.230034 3.772728 2.474600 1.374281 2.460965 15 H 4.932111 4.228957 2.791022 2.162497 3.445807 16 H 4.870184 4.642929 3.463878 2.146822 2.698915 17 H 4.053579 2.710760 2.150908 3.452436 4.633572 18 H 4.614401 3.457925 2.169931 2.778809 4.218351 19 S 4.886048 4.261936 3.169209 2.810890 3.762077 6 7 8 9 10 6 C 0.000000 7 H 2.180868 0.000000 8 H 3.433311 2.495496 0.000000 9 H 2.134530 4.306863 5.003193 0.000000 10 H 1.090112 2.463595 4.305258 2.491030 0.000000 11 O 4.867473 5.574602 4.039086 4.822306 5.870857 12 O 4.435742 5.729300 5.302692 3.823397 5.116002 13 C 4.214414 4.590110 2.658871 4.634370 5.303134 14 C 3.696405 5.315886 4.643453 2.664179 4.593125 15 H 4.604372 6.013940 4.934219 3.705795 5.557806 16 H 4.044980 5.929513 5.588979 2.443778 4.762338 17 H 4.862339 4.776115 2.462335 5.577781 5.925113 18 H 4.923984 5.570260 3.720832 4.921836 6.007238 19 S 4.667164 5.857906 4.880105 4.091635 5.550700 11 12 13 14 15 11 O 0.000000 12 O 2.613113 0.000000 13 C 2.102774 4.155628 0.000000 14 C 2.870775 3.032123 2.885791 0.000000 15 H 2.775761 3.624544 2.694851 1.083722 0.000000 16 H 3.706067 3.172220 3.967049 1.082703 1.801054 17 H 2.529577 4.809607 1.083280 3.951733 3.719968 18 H 2.159816 4.317179 1.084536 2.681991 2.098120 19 S 1.451839 1.425866 3.115559 2.326067 2.545820 16 17 18 19 16 H 0.000000 17 H 5.028611 0.000000 18 H 3.713253 1.811508 0.000000 19 S 2.796424 3.810966 3.050613 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 -2.778343 0.149127 -0.767127 2 6 0 -1.935704 1.173739 -0.498219 3 6 0 -0.762720 0.998567 0.352671 4 6 0 -0.489708 -0.335248 0.880831 5 6 0 -1.427928 -1.401932 0.541351 6 6 0 -2.515508 -1.170901 -0.231421 7 1 0 -3.661170 0.279312 -1.389231 8 1 0 -2.109773 2.171977 -0.900878 9 1 0 -1.215186 -2.393832 0.938973 10 1 0 -3.219551 -1.966129 -0.476945 11 8 0 1.767009 1.132325 -0.449323 12 8 0 1.817081 -1.382160 -1.158701 13 6 0 0.129491 2.021793 0.524863 14 6 0 0.678291 -0.620782 1.546337 15 1 0 1.244966 0.129204 2.085646 16 1 0 0.909823 -1.627341 1.871109 17 1 0 0.058095 2.949565 -0.029788 18 1 0 0.886902 2.041790 1.300845 19 16 0 2.065372 -0.279503 -0.289453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573910 0.8108123 0.6889302 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0640249127 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\endo pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000078 -0.000006 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.540823472494E-02 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000101 0.000001385 -0.000000405 2 6 0.000004643 0.000002777 -0.000005269 3 6 -0.000014447 -0.000003734 0.000020679 4 6 0.000002910 -0.000000986 -0.000002780 5 6 0.000004247 0.000000554 -0.000002945 6 6 0.000000478 -0.000000702 -0.000002392 7 1 0.000001540 0.000000651 -0.000002276 8 1 -0.000001176 -0.000000608 0.000001801 9 1 -0.000002449 -0.000001021 0.000003374 10 1 -0.000000925 -0.000000405 0.000001266 11 8 0.000003612 -0.000009581 -0.000010484 12 8 0.000000505 -0.000000432 0.000002860 13 6 0.000007630 -0.000000205 -0.000007545 14 6 -0.000001294 0.000017013 0.000006423 15 1 -0.000003164 -0.000005002 0.000001475 16 1 -0.000005376 0.000002171 0.000002060 17 1 -0.000001692 -0.000002042 0.000003572 18 1 0.000002828 0.000001786 -0.000004475 19 16 0.000002027 -0.000001620 -0.000004940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020679 RMS 0.000005335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000034190 RMS 0.000008976 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09671 0.00115 0.00716 0.00848 0.01077 Eigenvalues --- 0.01568 0.01664 0.01899 0.02169 0.02272 Eigenvalues --- 0.02313 0.02392 0.02812 0.03034 0.03251 Eigenvalues --- 0.03598 0.06153 0.06949 0.07595 0.08412 Eigenvalues --- 0.09097 0.10335 0.10664 0.10941 0.11161 Eigenvalues --- 0.11190 0.12254 0.14765 0.14843 0.16286 Eigenvalues --- 0.16928 0.19805 0.23939 0.25872 0.26262 Eigenvalues --- 0.26746 0.27103 0.27245 0.27643 0.28063 Eigenvalues --- 0.28077 0.39438 0.40241 0.41531 0.44493 Eigenvalues --- 0.48826 0.54798 0.64668 0.68822 0.70648 Eigenvalues --- 0.75628 Eigenvectors required to have negative eigenvalues: R13 D27 D22 D19 D29 1 -0.66590 0.28245 -0.27828 -0.22474 0.18844 A21 R14 R15 D20 A20 1 -0.18051 -0.16214 0.15634 -0.14246 -0.13864 RFO step: Lambda0=9.135478589D-09 Lambda=-4.65293322D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039878 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55790 0.00000 0.00000 0.00000 0.00000 2.55790 R2 2.73752 0.00000 0.00000 0.00000 0.00000 2.73752 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75835 0.00000 0.00000 0.00001 0.00001 2.75835 R5 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R6 2.75962 -0.00002 0.00000 0.00000 0.00000 2.75962 R7 2.58601 -0.00001 0.00000 -0.00002 -0.00002 2.58600 R8 2.76011 0.00000 0.00000 -0.00001 -0.00001 2.76010 R9 2.59702 0.00000 0.00000 0.00001 0.00001 2.59703 R10 2.55874 0.00000 0.00000 0.00000 0.00000 2.55874 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 3.97367 -0.00001 0.00000 0.00040 0.00040 3.97407 R14 4.08146 0.00000 0.00000 0.00003 0.00003 4.08149 R15 2.74358 0.00000 0.00000 0.00000 0.00000 2.74358 R16 2.69450 0.00000 0.00000 0.00002 0.00002 2.69452 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R19 2.04794 0.00000 0.00000 0.00001 0.00001 2.04795 R20 2.04601 0.00000 0.00000 0.00000 0.00000 2.04602 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A4 2.12378 -0.00001 0.00000 -0.00001 -0.00001 2.12378 A5 2.11795 0.00000 0.00000 0.00000 0.00000 2.11795 A6 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06086 0.00001 0.00000 -0.00001 -0.00001 2.06085 A8 2.10314 0.00003 0.00000 -0.00001 -0.00001 2.10313 A9 2.11244 -0.00003 0.00000 0.00005 0.00005 2.11249 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.12211 -0.00002 0.00000 -0.00001 -0.00001 2.12209 A12 2.10221 0.00002 0.00000 0.00001 0.00001 2.10222 A13 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11814 0.00000 0.00000 0.00000 0.00000 2.11814 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10861 A17 2.05360 0.00000 0.00000 0.00000 0.00000 2.05360 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.11807 -0.00001 0.00000 0.00009 0.00009 2.11816 A20 1.98667 0.00000 0.00000 0.00055 0.00055 1.98722 A21 1.70434 -0.00003 0.00000 0.00001 0.00001 1.70435 A22 2.13292 0.00000 0.00000 -0.00003 -0.00003 2.13290 A23 2.16415 0.00000 0.00000 0.00001 0.00001 2.16416 A24 1.74812 0.00002 0.00000 0.00002 0.00002 1.74814 A25 1.97858 0.00000 0.00000 0.00004 0.00004 1.97862 A26 2.14315 0.00001 0.00000 -0.00001 -0.00001 2.14314 A27 2.11784 0.00000 0.00000 -0.00001 -0.00001 2.11783 A28 1.96306 -0.00001 0.00000 -0.00005 -0.00005 1.96301 A29 2.27719 0.00000 0.00000 -0.00010 -0.00010 2.27710 D1 -0.02314 0.00000 0.00000 -0.00029 -0.00029 -0.02343 D2 3.12960 0.00000 0.00000 -0.00029 -0.00029 3.12931 D3 3.12611 0.00000 0.00000 -0.00022 -0.00022 3.12589 D4 -0.00433 0.00000 0.00000 -0.00022 -0.00022 -0.00456 D5 -0.00168 0.00000 0.00000 0.00001 0.00001 -0.00167 D6 -3.13815 0.00000 0.00000 0.00009 0.00009 -3.13806 D7 3.13255 0.00000 0.00000 -0.00005 -0.00005 3.13250 D8 -0.00392 0.00000 0.00000 0.00003 0.00003 -0.00389 D9 0.03406 0.00000 0.00000 0.00037 0.00037 0.03443 D10 3.05238 0.00000 0.00000 0.00072 0.00072 3.05310 D11 -3.11821 0.00000 0.00000 0.00037 0.00037 -3.11784 D12 -0.09989 0.00000 0.00000 0.00072 0.00072 -0.09917 D13 -0.02057 0.00000 0.00000 -0.00018 -0.00018 -0.02075 D14 2.99632 -0.00001 0.00000 -0.00014 -0.00014 2.99618 D15 -3.03820 0.00000 0.00000 -0.00053 -0.00053 -3.03873 D16 -0.02131 -0.00001 0.00000 -0.00050 -0.00050 -0.02181 D17 -1.97891 -0.00002 0.00000 -0.00048 -0.00048 -1.97940 D18 -0.10869 -0.00001 0.00000 -0.00046 -0.00046 -0.10915 D19 2.89251 -0.00001 0.00000 -0.00029 -0.00029 2.89222 D20 1.03573 -0.00002 0.00000 -0.00012 -0.00012 1.03560 D21 2.90594 -0.00001 0.00000 -0.00010 -0.00010 2.90585 D22 -0.37604 0.00000 0.00000 0.00007 0.00007 -0.37597 D23 -0.00282 0.00000 0.00000 -0.00008 -0.00008 -0.00290 D24 3.14029 0.00000 0.00000 -0.00011 -0.00011 3.14018 D25 -3.02120 0.00001 0.00000 -0.00011 -0.00011 -3.02131 D26 0.12192 0.00000 0.00000 -0.00014 -0.00014 0.12177 D27 0.47119 0.00000 0.00000 0.00027 0.00027 0.47146 D28 -3.06052 0.00001 0.00000 0.00007 0.00007 -3.06045 D29 -2.79865 -0.00001 0.00000 0.00031 0.00031 -2.79834 D30 -0.04717 0.00000 0.00000 0.00011 0.00011 -0.04707 D31 0.01462 0.00000 0.00000 0.00017 0.00017 0.01479 D32 -3.13229 0.00000 0.00000 0.00009 0.00009 -3.13220 D33 -3.12856 0.00001 0.00000 0.00020 0.00020 -3.12836 D34 0.00771 0.00000 0.00000 0.00012 0.00012 0.00784 D35 -0.69773 0.00000 0.00000 0.00101 0.00101 -0.69671 D36 -2.87554 0.00000 0.00000 0.00103 0.00103 -2.87450 D37 1.78199 0.00000 0.00000 -0.00134 -0.00134 1.78065 D38 2.34487 0.00000 0.00000 -0.00114 -0.00114 2.34374 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001669 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-1.869690D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,13) 1.3685 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(11,13) 2.1028 -DE/DX = 0.0 ! ! R14 R(11,18) 2.1598 -DE/DX = 0.0 ! ! R15 R(11,19) 1.4518 -DE/DX = 0.0 ! ! R16 R(12,19) 1.4259 -DE/DX = 0.0 ! ! R17 R(13,17) 1.0833 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0845 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0837 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2218 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8865 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.8903 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6838 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3495 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.9639 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0785 -DE/DX = 0.0 ! ! A8 A(2,3,13) 120.501 -DE/DX = 0.0 ! ! A9 A(4,3,13) 121.0339 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5738 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.5877 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.448 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6007 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.0386 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3606 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8147 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.6624 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.5222 -DE/DX = 0.0 ! ! A19 A(13,11,19) 121.3565 -DE/DX = 0.0 ! ! A20 A(18,11,19) 113.8279 -DE/DX = 0.0 ! ! A21 A(3,13,11) 97.6515 -DE/DX = 0.0 ! ! A22 A(3,13,17) 122.2075 -DE/DX = 0.0 ! ! A23 A(3,13,18) 123.9966 -DE/DX = 0.0 ! ! A24 A(11,13,17) 100.1597 -DE/DX = 0.0 ! ! A25 A(17,13,18) 113.3644 -DE/DX = 0.0 ! ! A26 A(4,14,15) 122.7934 -DE/DX = 0.0 ! ! A27 A(4,14,16) 121.3433 -DE/DX = 0.0 ! ! A28 A(15,14,16) 112.475 -DE/DX = 0.0 ! ! A29 A(11,19,12) 130.4736 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.3259 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.3127 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.1131 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.2483 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0961 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.8028 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.4821 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2246 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9515 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 174.8884 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.6603 -DE/DX = 0.0 ! ! D12 D(8,2,3,13) -5.7234 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1783 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 171.6766 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) -174.0758 -DE/DX = 0.0 ! ! D16 D(13,3,4,14) -1.2209 -DE/DX = 0.0 ! ! D17 D(2,3,13,11) -113.3834 -DE/DX = 0.0 ! ! D18 D(2,3,13,17) -6.2277 -DE/DX = 0.0 ! ! D19 D(2,3,13,18) 165.7285 -DE/DX = 0.0 ! ! D20 D(4,3,13,11) 59.3427 -DE/DX = 0.0 ! ! D21 D(4,3,13,17) 166.4984 -DE/DX = 0.0 ! ! D22 D(4,3,13,18) -21.5454 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1617 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.9255 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) -173.102 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) 6.9852 -DE/DX = 0.0 ! ! D27 D(3,4,14,15) 26.9971 -DE/DX = 0.0 ! ! D28 D(3,4,14,16) -175.3551 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -160.3507 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) -2.7029 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8376 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.4672 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.2533 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.4419 -DE/DX = 0.0 ! ! D35 D(19,11,13,3) -39.9768 -DE/DX = 0.0 ! ! D36 D(19,11,13,17) -164.7561 -DE/DX = 0.0 ! ! D37 D(13,11,19,12) 102.1008 -DE/DX = 0.0 ! ! D38 D(18,11,19,12) 134.3513 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.740031 0.290298 0.849581 2 6 0 1.861800 1.259985 0.502308 3 6 0 0.737678 0.992643 -0.389582 4 6 0 0.553059 -0.373134 -0.872407 5 6 0 1.525549 -1.377218 -0.448857 6 6 0 2.565239 -1.061512 0.359078 7 1 0 3.586978 0.489128 1.502645 8 1 0 1.969452 2.280925 0.869738 9 1 0 1.378779 -2.393566 -0.813171 10 1 0 3.295158 -1.810144 0.667485 11 8 0 -1.828759 1.031647 0.297801 12 8 0 -1.789124 -1.451934 1.109350 13 6 0 -0.194258 1.962323 -0.642362 14 6 0 -0.569026 -0.742977 -1.574399 15 1 0 -1.146611 -0.044336 -2.168326 16 1 0 -0.737084 -1.771991 -1.866176 17 1 0 -0.192430 2.913866 -0.124618 18 1 0 -0.916445 1.913505 -1.450002 19 16 0 -2.051315 -0.398576 0.184804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353581 0.000000 3 C 2.457281 1.459654 0.000000 4 C 2.861508 2.503942 1.460326 0.000000 5 C 2.437522 2.823583 2.498099 1.460588 0.000000 6 C 1.448633 2.429957 2.849566 2.457496 1.354025 7 H 1.087817 2.138022 3.457248 3.948295 3.397219 8 H 2.134665 1.090373 2.182390 3.476388 3.913791 9 H 3.438149 3.913084 3.472297 2.183452 1.089600 10 H 2.180179 3.392269 3.938744 3.457654 2.136623 11 O 4.661319 3.703267 2.657182 3.002641 4.196607 12 O 4.859639 4.588273 3.821974 3.252229 3.663420 13 C 3.692101 2.455793 1.368459 2.462877 3.761345 14 C 4.230034 3.772728 2.474600 1.374281 2.460965 15 H 4.932111 4.228957 2.791022 2.162497 3.445807 16 H 4.870184 4.642929 3.463878 2.146822 2.698915 17 H 4.053579 2.710760 2.150908 3.452436 4.633572 18 H 4.614401 3.457925 2.169931 2.778809 4.218351 19 S 4.886048 4.261936 3.169209 2.810890 3.762077 6 7 8 9 10 6 C 0.000000 7 H 2.180868 0.000000 8 H 3.433311 2.495496 0.000000 9 H 2.134530 4.306863 5.003193 0.000000 10 H 1.090112 2.463595 4.305258 2.491030 0.000000 11 O 4.867473 5.574602 4.039086 4.822306 5.870857 12 O 4.435742 5.729300 5.302692 3.823397 5.116002 13 C 4.214414 4.590110 2.658871 4.634370 5.303134 14 C 3.696405 5.315886 4.643453 2.664179 4.593125 15 H 4.604372 6.013940 4.934219 3.705795 5.557806 16 H 4.044980 5.929513 5.588979 2.443778 4.762338 17 H 4.862339 4.776115 2.462335 5.577781 5.925113 18 H 4.923984 5.570260 3.720832 4.921836 6.007238 19 S 4.667164 5.857906 4.880105 4.091635 5.550700 11 12 13 14 15 11 O 0.000000 12 O 2.613113 0.000000 13 C 2.102774 4.155628 0.000000 14 C 2.870775 3.032123 2.885791 0.000000 15 H 2.775761 3.624544 2.694851 1.083722 0.000000 16 H 3.706067 3.172220 3.967049 1.082703 1.801054 17 H 2.529577 4.809607 1.083280 3.951733 3.719968 18 H 2.159816 4.317179 1.084536 2.681991 2.098120 19 S 1.451839 1.425866 3.115559 2.326067 2.545820 16 17 18 19 16 H 0.000000 17 H 5.028611 0.000000 18 H 3.713253 1.811508 0.000000 19 S 2.796424 3.810966 3.050613 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 -2.778343 0.149127 -0.767127 2 6 0 -1.935704 1.173739 -0.498219 3 6 0 -0.762720 0.998567 0.352671 4 6 0 -0.489708 -0.335248 0.880831 5 6 0 -1.427928 -1.401932 0.541351 6 6 0 -2.515508 -1.170901 -0.231421 7 1 0 -3.661170 0.279312 -1.389231 8 1 0 -2.109773 2.171977 -0.900878 9 1 0 -1.215186 -2.393832 0.938973 10 1 0 -3.219551 -1.966129 -0.476945 11 8 0 1.767009 1.132325 -0.449323 12 8 0 1.817081 -1.382160 -1.158701 13 6 0 0.129491 2.021793 0.524863 14 6 0 0.678291 -0.620782 1.546337 15 1 0 1.244966 0.129204 2.085646 16 1 0 0.909823 -1.627341 1.871109 17 1 0 0.058095 2.949565 -0.029788 18 1 0 0.886902 2.041790 1.300845 19 16 0 2.065372 -0.279503 -0.289453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573910 0.8108123 0.6889302 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08155 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42444 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03546 -0.00815 0.02266 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30520 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08155 -1.01589 -0.98976 1 1 C 1S 0.01505 0.27688 -0.16411 0.36626 0.17674 2 1PX 0.00850 0.09256 -0.04632 0.03900 0.04929 3 1PY -0.00031 -0.00294 0.00636 -0.04770 0.13498 4 1PZ 0.00494 0.06169 -0.03274 0.03948 -0.00468 5 2 C 1S 0.02354 0.30719 -0.15156 0.14488 0.38240 6 1PX 0.01036 0.03228 0.00478 -0.13180 0.03105 7 1PY -0.00767 -0.09032 0.05332 -0.10975 0.01348 8 1PZ 0.00674 0.04645 -0.01384 -0.05441 0.01745 9 3 C 1S 0.06816 0.38379 -0.10982 -0.27890 0.29207 10 1PX 0.02353 -0.01058 0.04870 -0.16613 -0.03747 11 1PY -0.01771 -0.05939 0.03626 -0.04584 0.19156 12 1PZ 0.00481 -0.00589 0.01388 -0.08308 -0.08856 13 4 C 1S 0.09722 0.38042 -0.12693 -0.27198 -0.30997 14 1PX 0.03424 -0.03683 0.04714 -0.15042 -0.04022 15 1PY 0.00677 0.03572 0.01150 -0.08260 0.18564 16 1PZ -0.00917 -0.04392 0.02571 -0.06013 -0.06057 17 5 C 1S 0.03678 0.30292 -0.16242 0.15001 -0.36707 18 1PX 0.01453 -0.00722 0.01902 -0.15421 -0.04002 19 1PY 0.01570 0.10458 -0.04560 -0.00650 -0.01962 20 1PZ 0.00064 -0.03299 0.02464 -0.09606 -0.01962 21 6 C 1S 0.01744 0.28012 -0.16944 0.37493 -0.15797 22 1PX 0.00948 0.07612 -0.03875 0.01536 -0.08768 23 1PY 0.00541 0.07246 -0.03903 0.06649 0.07889 24 1PZ 0.00376 0.03009 -0.01487 -0.00703 -0.07870 25 7 H 1S 0.00299 0.07871 -0.04977 0.13847 0.07087 26 8 H 1S 0.00664 0.09596 -0.04543 0.03481 0.17745 27 9 H 1S 0.01326 0.09187 -0.05036 0.03754 -0.16769 28 10 H 1S 0.00366 0.08042 -0.05202 0.14334 -0.06411 29 11 O 1S 0.39507 0.16943 0.59365 0.15445 0.03061 30 1PX 0.02488 -0.01490 0.04290 0.05875 -0.02200 31 1PY -0.23574 -0.03179 -0.17856 -0.06509 0.01469 32 1PZ 0.00750 0.03346 0.04030 -0.03087 0.00266 33 12 O 1S 0.47513 -0.28205 -0.47878 -0.02377 0.05899 34 1PX 0.02953 -0.02665 -0.03266 0.00838 0.00904 35 1PY 0.22485 -0.07532 -0.09052 0.00981 0.01409 36 1PZ 0.14904 -0.05983 -0.10112 -0.01354 -0.00149 37 13 C 1S 0.04406 0.20570 -0.00367 -0.33846 0.31399 38 1PX 0.00053 -0.05321 0.03966 0.04411 -0.08910 39 1PY -0.02948 -0.08542 0.00447 0.08565 -0.03168 40 1PZ -0.00117 -0.00996 0.00107 -0.01456 -0.04006 41 14 C 1S 0.09882 0.18261 -0.02677 -0.30869 -0.30688 42 1PX 0.00115 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-0.15398 -0.22697 0.06312 -0.09173 4 1PZ 0.03402 -0.03771 0.02122 -0.05285 0.07416 5 2 C 1S -0.30084 -0.17141 -0.28632 -0.07352 0.10648 6 1PX 0.13933 -0.14439 0.05283 -0.15097 0.18573 7 1PY 0.06895 -0.04313 -0.17302 -0.07634 0.08889 8 1PZ 0.07020 -0.08820 0.08590 -0.08114 0.10142 9 3 C 1S 0.10885 -0.19994 0.21734 -0.14596 0.16049 10 1PX 0.13707 0.17437 0.10161 0.08218 -0.11981 11 1PY 0.14115 0.14445 -0.25720 -0.06335 0.03450 12 1PZ 0.04171 0.06553 0.14589 0.06733 -0.08918 13 4 C 1S -0.13619 -0.18338 0.20358 0.16176 -0.13091 14 1PX -0.14824 0.22229 -0.01400 -0.04675 0.09434 15 1PY 0.01980 -0.00035 0.30600 -0.09991 0.13132 16 1PZ -0.08518 0.12752 -0.08083 0.02864 0.05404 17 5 C 1S 0.28025 -0.19862 -0.29884 0.04891 -0.12707 18 1PX -0.16265 -0.12116 -0.01989 0.15533 -0.18489 19 1PY -0.05310 -0.07508 0.18802 0.06586 -0.06201 20 1PZ -0.08806 -0.06447 -0.06076 0.09164 -0.09879 21 6 C 1S 0.30190 0.27567 0.10347 -0.14668 0.19187 22 1PX 0.08461 -0.16800 -0.14111 0.00148 -0.04888 23 1PY -0.14294 0.05064 0.14542 0.10891 -0.12684 24 1PZ 0.09582 -0.12554 -0.13066 -0.02703 0.00518 25 7 H 1S -0.12725 0.19354 0.05819 0.12446 -0.15394 26 8 H 1S -0.12569 -0.06555 -0.24986 -0.04257 0.05752 27 9 H 1S 0.11609 -0.07447 -0.25268 0.02453 -0.06670 28 10 H 1S 0.15053 0.18168 0.05573 -0.11076 0.16357 29 11 O 1S 0.05728 -0.05195 -0.03162 0.41809 0.29717 30 1PX -0.03523 -0.04908 0.00432 -0.07438 -0.01833 31 1PY 0.03718 0.03397 -0.03251 0.25311 0.15711 32 1PZ 0.00899 0.05786 -0.01113 -0.02187 -0.04162 33 12 O 1S 0.06570 -0.01845 -0.00137 0.40040 0.31353 34 1PX 0.00669 -0.00848 -0.00029 -0.03160 -0.03581 35 1PY 0.00565 -0.00714 0.00761 -0.14198 -0.15210 36 1PZ -0.01139 0.02218 -0.01045 -0.13650 -0.11181 37 13 C 1S 0.36730 0.27445 -0.15002 0.12069 -0.20914 38 1PX -0.01726 0.09135 -0.02572 0.14433 -0.10428 39 1PY -0.00271 0.05760 -0.17514 0.07424 -0.11821 40 1PZ -0.00292 0.05002 0.04925 0.02343 -0.07163 41 14 C 1S -0.33198 0.31792 -0.16509 -0.09025 0.23979 42 1PX 0.02961 0.09548 -0.07808 -0.16666 0.10621 43 1PY 0.00325 0.02337 0.14304 -0.01673 0.00499 44 1PZ 0.01045 0.05887 -0.08024 -0.02334 0.13811 45 15 H 1S -0.13515 0.20958 -0.07438 -0.10492 0.18005 46 16 H 1S -0.14839 0.15593 -0.17931 -0.06041 0.15029 47 17 H 1S 0.16777 0.13580 -0.17391 0.08557 -0.13452 48 18 H 1S 0.15465 0.19283 -0.06938 0.12469 -0.16435 49 19 S 1S -0.04023 0.03296 -0.00686 -0.41642 -0.31004 50 1PX 0.01673 -0.03052 -0.00520 -0.01564 -0.02091 51 1PY 0.00273 -0.03433 0.01492 -0.00278 -0.00062 52 1PZ -0.05377 0.07897 -0.02594 -0.08775 -0.00341 53 1D 0 -0.00179 0.00709 -0.00204 -0.00191 0.00133 54 1D+1 0.00519 -0.00551 0.00103 0.00488 -0.00107 55 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 56 1D+2 -0.00409 0.01051 0.00029 -0.00766 -0.00642 57 1D-2 -0.00227 0.00062 -0.00223 -0.00006 0.00124 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 1 1 C 1S -0.03861 -0.03063 -0.19098 -0.01700 -0.01864 2 1PX 0.30356 0.01605 0.14039 -0.04011 -0.10131 3 1PY 0.00763 0.30612 -0.03166 0.03910 0.03067 4 1PZ 0.20135 -0.07345 0.09192 0.05559 -0.04729 5 2 C 1S -0.00554 0.08366 0.17286 0.01086 0.01845 6 1PX -0.00724 -0.23839 -0.00777 -0.08596 0.03999 7 1PY -0.27422 0.02789 0.20122 0.05545 0.01573 8 1PZ 0.07673 -0.16300 -0.07569 0.05895 0.05473 9 3 C 1S -0.09191 -0.02705 -0.21226 -0.01080 0.06879 10 1PX -0.11645 0.17189 -0.10947 -0.11270 -0.09374 11 1PY -0.15453 -0.16602 -0.14000 0.01963 -0.13596 12 1PZ -0.02317 0.17008 -0.05928 0.21459 0.02851 13 4 C 1S -0.10236 -0.02696 0.20189 0.05863 0.02354 14 1PX -0.15136 0.08172 0.16006 -0.10872 -0.12602 15 1PY 0.05272 0.27297 -0.03032 0.07568 0.08711 16 1PZ -0.09881 -0.01188 0.05990 0.20840 -0.02674 17 5 C 1S -0.00621 0.07845 -0.18114 -0.00659 -0.00801 18 1PX -0.11175 -0.19915 -0.05134 -0.07875 0.04872 19 1PY 0.22486 -0.20048 0.18747 0.05285 -0.05407 20 1PZ -0.12771 -0.07265 -0.10222 0.08092 0.08926 21 6 C 1S -0.03725 -0.02564 0.18476 0.01429 -0.02109 22 1PX 0.25915 0.12183 -0.10278 -0.04045 -0.13819 23 1PY 0.22775 -0.24830 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0.02639 0.32441 0.11960 0.11918 -0.06316 44 1PZ 0.14568 -0.02009 -0.21401 0.22730 0.09507 45 15 H 1S 0.18854 0.14151 -0.11891 0.11849 0.02537 46 16 H 1S 0.07794 -0.21222 -0.17339 -0.02490 0.06880 47 17 H 1S 0.07233 -0.22060 0.18059 0.03618 -0.04281 48 18 H 1S 0.19354 0.16450 0.10397 0.08804 0.09179 49 19 S 1S 0.03073 -0.00737 0.01928 -0.00649 0.07336 50 1PX 0.00190 -0.06357 -0.04072 0.39717 0.22157 51 1PY -0.03499 0.00453 -0.02763 0.18223 -0.30996 52 1PZ 0.08733 0.08974 -0.00883 -0.21498 -0.00497 53 1D 0 0.00266 -0.00281 0.00171 0.01162 0.01555 54 1D+1 -0.00336 -0.00290 0.00068 -0.01493 -0.01177 55 1D-1 0.01246 0.01548 0.00858 -0.01637 0.06067 56 1D+2 0.00075 0.00394 0.00908 -0.03259 -0.01041 57 1D-2 0.00188 -0.00698 0.00374 0.00076 0.02734 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.03618 -0.03057 0.01381 0.05910 0.02611 2 1PX -0.20445 -0.23921 0.18039 -0.03966 -0.03048 3 1PY -0.11153 -0.06669 -0.04193 0.00131 -0.28764 4 1PZ 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0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 S 4.808509 Mulliken charges: 1 1 C -0.209063 2 C -0.079269 3 C -0.141942 4 C 0.191544 5 C -0.243018 6 C -0.058298 7 H 0.153603 8 H 0.143514 9 H 0.161782 10 H 0.142546 11 O -0.645407 12 O -0.621862 13 C -0.101468 14 C -0.529601 15 H 0.173312 16 H 0.173595 17 H 0.147418 18 H 0.151123 19 S 1.191491 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055461 2 C 0.064245 3 C -0.141942 4 C 0.191544 5 C -0.081236 6 C 0.084248 11 O -0.645407 12 O -0.621862 13 C 0.197074 14 C -0.182694 19 S 1.191491 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4329 Y= 1.3979 Z= 2.4953 Tot= 2.8928 N-N= 3.410640249127D+02 E-N=-6.107081787900D+02 KE=-3.438855876182D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166873 -0.910236 2 O -1.097432 -1.073291 3 O -1.081547 -0.901522 4 O -1.015894 -1.014811 5 O -0.989762 -1.004421 6 O -0.902930 -0.910537 7 O -0.846318 -0.860951 8 O -0.773030 -0.778208 9 O -0.746395 -0.663207 10 O -0.713359 -0.678557 11 O -0.632999 -0.623529 12 O -0.610602 -0.581181 13 O -0.591267 -0.608798 14 O -0.564102 -0.457037 15 O -0.542233 -0.411845 16 O -0.534580 -0.438501 17 O -0.527139 -0.524060 18 O -0.517160 -0.439441 19 O -0.510293 -0.510908 20 O -0.496217 -0.483938 21 O -0.478657 -0.444130 22 O -0.454121 -0.442658 23 O -0.439614 -0.332784 24 O -0.433486 -0.429649 25 O -0.424435 -0.287694 26 O -0.399856 -0.381540 27 O -0.378269 -0.372095 28 O -0.341877 -0.293095 29 O -0.310618 -0.335654 30 V -0.035457 -0.293185 31 V -0.008146 -0.172439 32 V 0.022663 -0.138746 33 V 0.031841 -0.272290 34 V 0.045123 -0.197355 35 V 0.093212 -0.224234 36 V 0.104191 -0.046707 37 V 0.140928 -0.216703 38 V 0.143113 -0.210923 39 V 0.158664 -0.229716 40 V 0.169289 -0.198195 41 V 0.181692 -0.213884 42 V 0.187313 -0.207645 43 V 0.193706 -0.211952 44 V 0.206817 -0.223416 45 V 0.208168 -0.236797 46 V 0.212829 -0.253359 47 V 0.214351 -0.248282 48 V 0.214707 -0.242280 49 V 0.223197 -0.221082 50 V 0.224981 -0.220830 51 V 0.226762 -0.233534 52 V 0.233133 -0.242229 53 V 0.284564 -0.064567 54 V 0.294003 -0.120919 55 V 0.300042 -0.096029 56 V 0.305196 -0.103164 57 V 0.335972 -0.038832 Total kinetic energy from orbitals=-3.438855876182D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RPM6|ZDO|C8H8O2S1|RWZ15|15-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,2.7400305219,0 .2902977356,0.8495808026|C,1.8617998563,1.2599853668,0.5023077618|C,0. 7376778473,0.9926433599,-0.3895819391|C,0.5530589996,-0.3731342159,-0. 8724073559|C,1.525548967,-1.3772180848,-0.4488571911|C,2.5652387843,-1 .0615124723,0.3590775488|H,3.5869782162,0.4891278399,1.5026448753|H,1. 9694518206,2.2809254119,0.8697381043|H,1.3787785336,-2.3935656008,-0.8 131706492|H,3.2951578251,-1.810143567,0.6674845026|O,-1.8287589113,1.0 316473564,0.2978005901|O,-1.7891236897,-1.4519339065,1.1093504219|C,-0 .1942580571,1.9623231553,-0.6423621247|C,-0.5690256419,-0.742977064,-1 .5743985647|H,-1.1466106151,-0.0443360296,-2.1683264123|H,-0.737083704 7,-1.7719905233,-1.8661758646|H,-0.1924302738,2.9138664637,-0.12461841 58|H,-0.9164449378,1.9135053497,-1.4500020865|S,-2.0513145405,-0.39857 5575,0.1848039966||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RM SD=9.069e-009|RMSF=5.335e-006|Dipole=0.1871714,0.5182658,-0.9958224|PG =C01 [X(C8H8O2S1)]||@ LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. Job cpu time: 0 days 0 hours 3 minutes 25.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 21:27:16 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\endo pm6 opt+freq ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7400305219,0.2902977356,0.8495808026 C,0,1.8617998563,1.2599853668,0.5023077618 C,0,0.7376778473,0.9926433599,-0.3895819391 C,0,0.5530589996,-0.3731342159,-0.8724073559 C,0,1.525548967,-1.3772180848,-0.4488571911 C,0,2.5652387843,-1.0615124723,0.3590775488 H,0,3.5869782162,0.4891278399,1.5026448753 H,0,1.9694518206,2.2809254119,0.8697381043 H,0,1.3787785336,-2.3935656008,-0.8131706492 H,0,3.2951578251,-1.810143567,0.6674845026 O,0,-1.8287589113,1.0316473564,0.2978005901 O,0,-1.7891236897,-1.4519339065,1.1093504219 C,0,-0.1942580571,1.9623231553,-0.6423621247 C,0,-0.5690256419,-0.742977064,-1.5743985647 H,0,-1.1466106151,-0.0443360296,-2.1683264123 H,0,-0.7370837047,-1.7719905233,-1.8661758646 H,0,-0.1924302738,2.9138664637,-0.1246184158 H,0,-0.9164449378,1.9135053497,-1.4500020865 S,0,-2.0513145405,-0.398575575,0.1848039966 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4597 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.3685 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(11,13) 2.1028 calculate D2E/DX2 analytically ! ! R14 R(11,18) 2.1598 calculate D2E/DX2 analytically ! ! R15 R(11,19) 1.4518 calculate D2E/DX2 analytically ! ! R16 R(12,19) 1.4259 calculate D2E/DX2 analytically ! ! R17 R(13,17) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.0845 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0837 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0827 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2218 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.8865 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.8903 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6838 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3495 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.9639 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0785 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 120.501 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 121.0339 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5738 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 121.5877 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.448 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6007 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.0386 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3606 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8147 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.6624 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.5222 calculate D2E/DX2 analytically ! ! A19 A(13,11,19) 121.3565 calculate D2E/DX2 analytically ! ! A20 A(18,11,19) 113.8279 calculate D2E/DX2 analytically ! ! A21 A(3,13,11) 97.6515 calculate D2E/DX2 analytically ! ! A22 A(3,13,17) 122.2075 calculate D2E/DX2 analytically ! ! A23 A(3,13,18) 123.9966 calculate D2E/DX2 analytically ! ! A24 A(11,13,17) 100.1597 calculate D2E/DX2 analytically ! ! A25 A(17,13,18) 113.3644 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 122.7934 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 121.3433 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 112.475 calculate D2E/DX2 analytically ! ! A29 A(11,19,12) 130.4736 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.3259 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.3127 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.1131 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.2483 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0961 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.8028 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.4821 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.2246 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9515 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,13) 174.8884 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -178.6603 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,13) -5.7234 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1783 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 171.6766 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,5) -174.0758 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,14) -1.2209 calculate D2E/DX2 analytically ! ! D17 D(2,3,13,11) -113.3834 calculate D2E/DX2 analytically ! ! D18 D(2,3,13,17) -6.2277 calculate D2E/DX2 analytically ! ! D19 D(2,3,13,18) 165.7285 calculate D2E/DX2 analytically ! ! D20 D(4,3,13,11) 59.3427 calculate D2E/DX2 analytically ! ! D21 D(4,3,13,17) 166.4984 calculate D2E/DX2 analytically ! ! D22 D(4,3,13,18) -21.5454 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.1617 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.9255 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) -173.102 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) 6.9852 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,15) 26.9971 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,16) -175.3551 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -160.3507 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) -2.7029 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.8376 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.4672 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.2533 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.4419 calculate D2E/DX2 analytically ! ! D35 D(19,11,13,3) -39.9768 calculate D2E/DX2 analytically ! ! D36 D(19,11,13,17) -164.7561 calculate D2E/DX2 analytically ! ! D37 D(13,11,19,12) 102.1008 calculate D2E/DX2 analytically ! ! D38 D(18,11,19,12) 134.3513 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 2.740031 0.290298 0.849581 2 6 0 1.861800 1.259985 0.502308 3 6 0 0.737678 0.992643 -0.389582 4 6 0 0.553059 -0.373134 -0.872407 5 6 0 1.525549 -1.377218 -0.448857 6 6 0 2.565239 -1.061512 0.359078 7 1 0 3.586978 0.489128 1.502645 8 1 0 1.969452 2.280925 0.869738 9 1 0 1.378779 -2.393566 -0.813171 10 1 0 3.295158 -1.810144 0.667485 11 8 0 -1.828759 1.031647 0.297801 12 8 0 -1.789124 -1.451934 1.109350 13 6 0 -0.194258 1.962323 -0.642362 14 6 0 -0.569026 -0.742977 -1.574399 15 1 0 -1.146611 -0.044336 -2.168326 16 1 0 -0.737084 -1.771991 -1.866176 17 1 0 -0.192430 2.913866 -0.124618 18 1 0 -0.916445 1.913505 -1.450002 19 16 0 -2.051315 -0.398576 0.184804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353581 0.000000 3 C 2.457281 1.459654 0.000000 4 C 2.861508 2.503942 1.460326 0.000000 5 C 2.437522 2.823583 2.498099 1.460588 0.000000 6 C 1.448633 2.429957 2.849566 2.457496 1.354025 7 H 1.087817 2.138022 3.457248 3.948295 3.397219 8 H 2.134665 1.090373 2.182390 3.476388 3.913791 9 H 3.438149 3.913084 3.472297 2.183452 1.089600 10 H 2.180179 3.392269 3.938744 3.457654 2.136623 11 O 4.661319 3.703267 2.657182 3.002641 4.196607 12 O 4.859639 4.588273 3.821974 3.252229 3.663420 13 C 3.692101 2.455793 1.368459 2.462877 3.761345 14 C 4.230034 3.772728 2.474600 1.374281 2.460965 15 H 4.932111 4.228957 2.791022 2.162497 3.445807 16 H 4.870184 4.642929 3.463878 2.146822 2.698915 17 H 4.053579 2.710760 2.150908 3.452436 4.633572 18 H 4.614401 3.457925 2.169931 2.778809 4.218351 19 S 4.886048 4.261936 3.169209 2.810890 3.762077 6 7 8 9 10 6 C 0.000000 7 H 2.180868 0.000000 8 H 3.433311 2.495496 0.000000 9 H 2.134530 4.306863 5.003193 0.000000 10 H 1.090112 2.463595 4.305258 2.491030 0.000000 11 O 4.867473 5.574602 4.039086 4.822306 5.870857 12 O 4.435742 5.729300 5.302692 3.823397 5.116002 13 C 4.214414 4.590110 2.658871 4.634370 5.303134 14 C 3.696405 5.315886 4.643453 2.664179 4.593125 15 H 4.604372 6.013940 4.934219 3.705795 5.557806 16 H 4.044980 5.929513 5.588979 2.443778 4.762338 17 H 4.862339 4.776115 2.462335 5.577781 5.925113 18 H 4.923984 5.570260 3.720832 4.921836 6.007238 19 S 4.667164 5.857906 4.880105 4.091635 5.550700 11 12 13 14 15 11 O 0.000000 12 O 2.613113 0.000000 13 C 2.102774 4.155628 0.000000 14 C 2.870775 3.032123 2.885791 0.000000 15 H 2.775761 3.624544 2.694851 1.083722 0.000000 16 H 3.706067 3.172220 3.967049 1.082703 1.801054 17 H 2.529577 4.809607 1.083280 3.951733 3.719968 18 H 2.159816 4.317179 1.084536 2.681991 2.098120 19 S 1.451839 1.425866 3.115559 2.326067 2.545820 16 17 18 19 16 H 0.000000 17 H 5.028611 0.000000 18 H 3.713253 1.811508 0.000000 19 S 2.796424 3.810966 3.050613 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 -2.778343 0.149127 -0.767127 2 6 0 -1.935704 1.173739 -0.498219 3 6 0 -0.762720 0.998567 0.352671 4 6 0 -0.489708 -0.335248 0.880831 5 6 0 -1.427928 -1.401932 0.541351 6 6 0 -2.515508 -1.170901 -0.231421 7 1 0 -3.661170 0.279312 -1.389231 8 1 0 -2.109773 2.171977 -0.900878 9 1 0 -1.215186 -2.393832 0.938973 10 1 0 -3.219551 -1.966129 -0.476945 11 8 0 1.767009 1.132325 -0.449323 12 8 0 1.817081 -1.382160 -1.158701 13 6 0 0.129491 2.021793 0.524863 14 6 0 0.678291 -0.620782 1.546337 15 1 0 1.244966 0.129204 2.085646 16 1 0 0.909823 -1.627341 1.871109 17 1 0 0.058095 2.949565 -0.029788 18 1 0 0.886902 2.041790 1.300845 19 16 0 2.065372 -0.279503 -0.289453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573910 0.8108123 0.6889302 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.250306441018 0.281808894436 -1.449659498466 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 -3.657949542759 2.218045302760 -0.941498099173 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 -1.441331877918 1.887019099900 0.666450991487 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.925414739975 -0.633527340432 1.664529057295 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 -2.698392215939 -2.649266957860 1.023004244818 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 -4.753622100535 -2.212682899664 -0.437323063380 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 -6.918608983786 0.527823646994 -2.625265909199 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 -3.986892610652 4.104441057447 -1.702412968906 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.296369475392 -4.523686305940 1.774401924380 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -6.084070150004 -3.715445738617 -0.901294524411 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 O11 Shell 11 SP 6 bf 29 - 32 3.339162942009 2.139784360677 -0.849097891209 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 O12 Shell 12 SP 6 bf 33 - 36 3.433785839891 -2.611904146138 -2.189627324923 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 C13 Shell 13 SP 6 bf 37 - 40 0.244702713378 3.820635133995 0.991847085466 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 C14 Shell 14 SP 6 bf 41 - 44 1.281783799167 -1.173107845622 2.922152508783 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 H15 Shell 15 S 6 bf 45 - 45 2.352645696491 0.244159282529 3.941299227704 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 H16 Shell 16 S 6 bf 46 - 46 1.719315616137 -3.075229514732 3.535883957087 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 47 - 47 0.109784053896 5.573870774434 -0.056291292189 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 48 - 48 1.676001440514 3.858423790270 2.458241183948 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 S19 Shell 19 SPD 6 bf 49 - 57 3.902986661949 -0.528183689611 -0.546986201896 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0640249127 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\endo pm6 opt+freq ts.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=1902639. 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) = -0.540823473233E-02 A.U. after 2 cycles NFock= 1 Conv=0.24D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.92D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08155 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42444 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03546 -0.00815 0.02266 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30520 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08155 -1.01589 -0.98976 1 1 C 1S 0.01505 0.27688 -0.16411 0.36626 0.17674 2 1PX 0.00850 0.09256 -0.04632 0.03900 0.04929 3 1PY -0.00031 -0.00294 0.00636 -0.04770 0.13498 4 1PZ 0.00494 0.06169 -0.03274 0.03948 -0.00468 5 2 C 1S 0.02354 0.30719 -0.15156 0.14488 0.38240 6 1PX 0.01036 0.03228 0.00478 -0.13180 0.03105 7 1PY -0.00767 -0.09032 0.05332 -0.10975 0.01348 8 1PZ 0.00674 0.04645 -0.01384 -0.05441 0.01745 9 3 C 1S 0.06816 0.38379 -0.10982 -0.27890 0.29207 10 1PX 0.02353 -0.01058 0.04870 -0.16613 -0.03747 11 1PY -0.01771 -0.05939 0.03626 -0.04584 0.19156 12 1PZ 0.00481 -0.00589 0.01388 -0.08308 -0.08856 13 4 C 1S 0.09722 0.38042 -0.12693 -0.27198 -0.30997 14 1PX 0.03424 -0.03683 0.04714 -0.15042 -0.04022 15 1PY 0.00677 0.03572 0.01150 -0.08260 0.18564 16 1PZ -0.00917 -0.04392 0.02571 -0.06013 -0.06057 17 5 C 1S 0.03678 0.30292 -0.16242 0.15001 -0.36707 18 1PX 0.01453 -0.00722 0.01902 -0.15421 -0.04002 19 1PY 0.01570 0.10458 -0.04560 -0.00650 -0.01962 20 1PZ 0.00064 -0.03299 0.02464 -0.09606 -0.01962 21 6 C 1S 0.01744 0.28012 -0.16944 0.37493 -0.15797 22 1PX 0.00948 0.07612 -0.03875 0.01536 -0.08768 23 1PY 0.00541 0.07246 -0.03903 0.06649 0.07889 24 1PZ 0.00376 0.03009 -0.01487 -0.00703 -0.07870 25 7 H 1S 0.00299 0.07871 -0.04977 0.13847 0.07087 26 8 H 1S 0.00664 0.09596 -0.04543 0.03481 0.17745 27 9 H 1S 0.01326 0.09187 -0.05036 0.03754 -0.16769 28 10 H 1S 0.00366 0.08042 -0.05202 0.14334 -0.06411 29 11 O 1S 0.39507 0.16943 0.59365 0.15445 0.03061 30 1PX 0.02488 -0.01490 0.04290 0.05875 -0.02200 31 1PY -0.23574 -0.03179 -0.17856 -0.06509 0.01469 32 1PZ 0.00750 0.03346 0.04030 -0.03087 0.00266 33 12 O 1S 0.47513 -0.28205 -0.47878 -0.02377 0.05899 34 1PX 0.02953 -0.02665 -0.03266 0.00838 0.00904 35 1PY 0.22485 -0.07532 -0.09052 0.00981 0.01409 36 1PZ 0.14904 -0.05983 -0.10112 -0.01354 -0.00149 37 13 C 1S 0.04406 0.20570 -0.00367 -0.33846 0.31399 38 1PX 0.00053 -0.05321 0.03966 0.04411 -0.08910 39 1PY -0.02948 -0.08542 0.00447 0.08565 -0.03168 40 1PZ -0.00117 -0.00996 0.00107 -0.01456 -0.04006 41 14 C 1S 0.09882 0.18261 -0.02677 -0.30869 -0.30688 42 1PX 0.00115 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-0.15398 -0.22697 0.06312 -0.09173 4 1PZ 0.03402 -0.03771 0.02122 -0.05285 0.07416 5 2 C 1S -0.30084 -0.17141 -0.28632 -0.07352 0.10648 6 1PX 0.13933 -0.14439 0.05283 -0.15097 0.18573 7 1PY 0.06895 -0.04313 -0.17302 -0.07634 0.08889 8 1PZ 0.07020 -0.08820 0.08590 -0.08114 0.10142 9 3 C 1S 0.10885 -0.19994 0.21734 -0.14596 0.16049 10 1PX 0.13707 0.17437 0.10161 0.08218 -0.11981 11 1PY 0.14115 0.14445 -0.25720 -0.06335 0.03450 12 1PZ 0.04171 0.06553 0.14589 0.06733 -0.08918 13 4 C 1S -0.13619 -0.18338 0.20358 0.16176 -0.13091 14 1PX -0.14824 0.22229 -0.01400 -0.04675 0.09434 15 1PY 0.01980 -0.00035 0.30600 -0.09991 0.13132 16 1PZ -0.08518 0.12752 -0.08083 0.02864 0.05404 17 5 C 1S 0.28025 -0.19862 -0.29884 0.04891 -0.12707 18 1PX -0.16265 -0.12116 -0.01989 0.15533 -0.18489 19 1PY -0.05310 -0.07508 0.18802 0.06586 -0.06201 20 1PZ -0.08806 -0.06447 -0.06076 0.09164 -0.09879 21 6 C 1S 0.30190 0.27567 0.10347 -0.14668 0.19187 22 1PX 0.08461 -0.16800 -0.14111 0.00148 -0.04888 23 1PY -0.14294 0.05064 0.14542 0.10891 -0.12684 24 1PZ 0.09582 -0.12554 -0.13066 -0.02703 0.00518 25 7 H 1S -0.12725 0.19354 0.05819 0.12446 -0.15394 26 8 H 1S -0.12569 -0.06555 -0.24986 -0.04257 0.05752 27 9 H 1S 0.11609 -0.07447 -0.25268 0.02453 -0.06670 28 10 H 1S 0.15053 0.18168 0.05573 -0.11076 0.16357 29 11 O 1S 0.05728 -0.05195 -0.03162 0.41809 0.29717 30 1PX -0.03523 -0.04908 0.00432 -0.07438 -0.01833 31 1PY 0.03718 0.03397 -0.03251 0.25311 0.15711 32 1PZ 0.00899 0.05786 -0.01113 -0.02187 -0.04162 33 12 O 1S 0.06570 -0.01845 -0.00137 0.40040 0.31353 34 1PX 0.00669 -0.00848 -0.00029 -0.03160 -0.03581 35 1PY 0.00565 -0.00714 0.00761 -0.14198 -0.15210 36 1PZ -0.01139 0.02218 -0.01045 -0.13650 -0.11181 37 13 C 1S 0.36730 0.27445 -0.15002 0.12069 -0.20914 38 1PX -0.01726 0.09135 -0.02572 0.14433 -0.10428 39 1PY -0.00271 0.05760 -0.17514 0.07424 -0.11821 40 1PZ -0.00292 0.05002 0.04925 0.02343 -0.07163 41 14 C 1S -0.33198 0.31792 -0.16509 -0.09025 0.23979 42 1PX 0.02961 0.09548 -0.07808 -0.16666 0.10621 43 1PY 0.00325 0.02337 0.14304 -0.01673 0.00499 44 1PZ 0.01045 0.05887 -0.08024 -0.02334 0.13811 45 15 H 1S -0.13515 0.20958 -0.07438 -0.10492 0.18005 46 16 H 1S -0.14839 0.15593 -0.17931 -0.06041 0.15029 47 17 H 1S 0.16777 0.13580 -0.17391 0.08557 -0.13452 48 18 H 1S 0.15465 0.19283 -0.06938 0.12469 -0.16435 49 19 S 1S -0.04023 0.03296 -0.00686 -0.41642 -0.31004 50 1PX 0.01673 -0.03052 -0.00520 -0.01564 -0.02091 51 1PY 0.00273 -0.03433 0.01492 -0.00278 -0.00062 52 1PZ -0.05377 0.07897 -0.02594 -0.08775 -0.00341 53 1D 0 -0.00179 0.00709 -0.00204 -0.00191 0.00133 54 1D+1 0.00519 -0.00551 0.00103 0.00488 -0.00107 55 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 56 1D+2 -0.00409 0.01051 0.00029 -0.00766 -0.00642 57 1D-2 -0.00227 0.00062 -0.00223 -0.00006 0.00124 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 1 1 C 1S -0.03861 -0.03063 -0.19098 -0.01700 -0.01864 2 1PX 0.30356 0.01605 0.14039 -0.04011 -0.10131 3 1PY 0.00763 0.30612 -0.03166 0.03910 0.03067 4 1PZ 0.20135 -0.07345 0.09192 0.05559 -0.04729 5 2 C 1S -0.00554 0.08366 0.17286 0.01086 0.01845 6 1PX -0.00724 -0.23839 -0.00777 -0.08596 0.03999 7 1PY -0.27422 0.02789 0.20122 0.05545 0.01573 8 1PZ 0.07673 -0.16300 -0.07569 0.05895 0.05473 9 3 C 1S -0.09191 -0.02705 -0.21226 -0.01080 0.06879 10 1PX -0.11645 0.17189 -0.10947 -0.11270 -0.09374 11 1PY -0.15453 -0.16602 -0.14000 0.01963 -0.13596 12 1PZ -0.02317 0.17008 -0.05928 0.21459 0.02851 13 4 C 1S -0.10236 -0.02696 0.20189 0.05863 0.02354 14 1PX -0.15136 0.08172 0.16006 -0.10872 -0.12602 15 1PY 0.05272 0.27297 -0.03032 0.07568 0.08711 16 1PZ -0.09881 -0.01188 0.05990 0.20840 -0.02674 17 5 C 1S -0.00621 0.07845 -0.18114 -0.00659 -0.00801 18 1PX -0.11175 -0.19915 -0.05134 -0.07875 0.04872 19 1PY 0.22486 -0.20048 0.18747 0.05285 -0.05407 20 1PZ -0.12771 -0.07265 -0.10222 0.08092 0.08926 21 6 C 1S -0.03725 -0.02564 0.18476 0.01429 -0.02109 22 1PX 0.25915 0.12183 -0.10278 -0.04045 -0.13819 23 1PY 0.22775 -0.24830 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0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 S 4.808509 Mulliken charges: 1 1 C -0.209063 2 C -0.079269 3 C -0.141942 4 C 0.191544 5 C -0.243018 6 C -0.058298 7 H 0.153603 8 H 0.143514 9 H 0.161782 10 H 0.142546 11 O -0.645407 12 O -0.621862 13 C -0.101468 14 C -0.529601 15 H 0.173312 16 H 0.173595 17 H 0.147418 18 H 0.151123 19 S 1.191491 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055461 2 C 0.064245 3 C -0.141942 4 C 0.191544 5 C -0.081236 6 C 0.084248 11 O -0.645407 12 O -0.621862 13 C 0.197074 14 C -0.182694 19 S 1.191491 APT charges: 1 1 C -0.388861 2 C 0.002309 3 C -0.389376 4 C 0.421766 5 C -0.377280 6 C 0.092193 7 H 0.194626 8 H 0.161261 9 H 0.181019 10 H 0.172859 11 O -0.518880 12 O -0.584834 13 C 0.035503 14 C -0.820221 15 H 0.186392 16 H 0.226157 17 H 0.187662 18 H 0.133625 19 S 1.084070 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.194235 2 C 0.163570 3 C -0.389376 4 C 0.421766 5 C -0.196261 6 C 0.265052 11 O -0.518880 12 O -0.584834 13 C 0.356790 14 C -0.407672 19 S 1.084070 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4329 Y= 1.3979 Z= 2.4953 Tot= 2.8928 N-N= 3.410640249127D+02 E-N=-6.107081787769D+02 KE=-3.438855877085D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166873 -0.910236 2 O -1.097432 -1.073291 3 O -1.081547 -0.901522 4 O -1.015894 -1.014811 5 O -0.989762 -1.004421 6 O -0.902930 -0.910537 7 O -0.846318 -0.860951 8 O -0.773030 -0.778208 9 O -0.746395 -0.663207 10 O -0.713359 -0.678558 11 O -0.632999 -0.623529 12 O -0.610602 -0.581181 13 O -0.591267 -0.608798 14 O -0.564102 -0.457037 15 O -0.542233 -0.411845 16 O -0.534580 -0.438501 17 O -0.527139 -0.524060 18 O -0.517160 -0.439441 19 O -0.510293 -0.510908 20 O -0.496217 -0.483938 21 O -0.478657 -0.444130 22 O -0.454121 -0.442658 23 O -0.439614 -0.332784 24 O -0.433486 -0.429649 25 O -0.424435 -0.287694 26 O -0.399856 -0.381540 27 O -0.378269 -0.372095 28 O -0.341877 -0.293095 29 O -0.310618 -0.335654 30 V -0.035457 -0.293185 31 V -0.008146 -0.172439 32 V 0.022663 -0.138746 33 V 0.031841 -0.272290 34 V 0.045123 -0.197355 35 V 0.093212 -0.224234 36 V 0.104191 -0.046707 37 V 0.140928 -0.216703 38 V 0.143113 -0.210923 39 V 0.158664 -0.229716 40 V 0.169289 -0.198195 41 V 0.181692 -0.213884 42 V 0.187313 -0.207645 43 V 0.193706 -0.211952 44 V 0.206817 -0.223416 45 V 0.208168 -0.236797 46 V 0.212829 -0.253359 47 V 0.214352 -0.248282 48 V 0.214707 -0.242280 49 V 0.223197 -0.221082 50 V 0.224981 -0.220830 51 V 0.226762 -0.233534 52 V 0.233133 -0.242229 53 V 0.284564 -0.064567 54 V 0.294003 -0.120919 55 V 0.300042 -0.096029 56 V 0.305196 -0.103164 57 V 0.335972 -0.038832 Total kinetic energy from orbitals=-3.438855877085D+01 Exact polarizability: 132.248 0.516 127.160 18.904 -2.750 60.002 Approx polarizability: 99.466 5.270 124.274 19.026 1.579 50.916 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.7048 -1.2371 -0.3607 -0.0122 0.9696 1.1374 Low frequencies --- 2.2435 63.4755 84.1311 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2449857 16.0722554 44.7096141 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.7048 63.4755 84.1311 Red. masses -- 7.0674 7.4410 5.2899 Frc consts -- 0.4637 0.0177 0.0221 IR Inten -- 32.7011 1.6159 0.0350 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 2 6 -0.05 0.01 -0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 3 6 -0.03 0.07 0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 4 6 0.00 0.00 0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 5 6 -0.01 -0.02 -0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 6 6 0.01 -0.02 -0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 7 1 0.00 -0.04 -0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 8 1 -0.05 0.00 -0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 9 1 0.00 -0.02 -0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 10 1 0.00 -0.01 -0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 11 8 0.30 -0.10 -0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 12 8 0.03 -0.05 -0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 13 6 -0.32 0.17 0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 14 6 -0.22 0.01 0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 15 1 0.03 0.04 -0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 16 1 -0.15 0.02 0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 17 1 -0.44 0.26 0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 18 1 0.05 0.00 -0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 19 16 0.09 -0.01 -0.13 0.10 0.02 0.04 0.08 0.02 0.00 4 5 6 A A A Frequencies -- 115.1503 176.7703 223.9928 Red. masses -- 6.5584 8.9293 4.8675 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6448 1.3643 19.2273 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.02 -0.17 -0.03 0.04 0.02 -0.02 0.03 0.06 2 6 0.16 0.01 -0.05 0.11 -0.05 -0.09 0.02 -0.01 0.08 3 6 0.03 -0.01 0.13 0.08 -0.11 -0.06 0.07 -0.07 -0.01 4 6 -0.03 -0.02 0.13 0.03 -0.15 -0.10 -0.07 -0.05 0.12 5 6 -0.10 0.03 0.15 -0.06 -0.08 -0.07 -0.03 -0.06 -0.03 6 6 0.02 0.04 -0.02 -0.14 0.03 0.08 0.02 -0.03 -0.09 7 1 0.32 0.01 -0.36 -0.04 0.10 0.05 -0.08 0.10 0.16 8 1 0.25 0.00 -0.11 0.24 -0.07 -0.18 0.00 0.03 0.16 9 1 -0.25 0.06 0.29 -0.09 -0.10 -0.12 -0.03 -0.08 -0.09 10 1 -0.01 0.08 -0.03 -0.27 0.11 0.19 0.08 -0.03 -0.24 11 8 -0.28 0.01 -0.18 0.10 0.16 -0.18 0.05 0.06 -0.11 12 8 0.21 -0.10 0.04 -0.31 -0.05 0.38 0.01 0.11 -0.06 13 6 0.04 -0.03 0.19 0.03 -0.11 0.09 0.20 -0.15 -0.20 14 6 -0.02 -0.08 0.06 0.01 -0.16 -0.08 -0.20 -0.03 0.31 15 1 0.08 -0.12 0.01 -0.01 -0.20 0.00 -0.14 -0.01 0.19 16 1 -0.02 -0.10 0.00 0.04 -0.19 -0.19 -0.21 -0.01 0.37 17 1 0.06 0.00 0.23 0.01 -0.03 0.21 0.27 -0.22 -0.34 18 1 0.02 -0.08 0.20 0.03 -0.19 0.09 0.15 -0.06 -0.15 19 16 -0.08 0.07 -0.10 0.10 0.18 -0.03 -0.02 0.06 -0.01 7 8 9 A A A Frequencies -- 242.7073 295.1753 304.7131 Red. masses -- 3.9084 14.1842 9.0928 Frc consts -- 0.1356 0.7281 0.4974 IR Inten -- 0.1987 60.1682 71.0775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.13 -0.02 -0.04 0.03 0.07 -0.04 -0.02 2 6 0.14 -0.04 -0.16 -0.05 -0.01 0.05 0.01 -0.01 0.07 3 6 0.10 -0.02 -0.11 0.01 0.01 -0.04 0.06 0.02 0.03 4 6 0.09 -0.02 -0.09 -0.04 0.04 0.02 0.04 -0.02 -0.04 5 6 0.15 -0.05 -0.16 -0.02 0.00 0.04 -0.01 -0.01 0.05 6 6 -0.03 0.03 0.12 0.04 -0.06 -0.06 0.01 -0.03 0.02 7 1 -0.14 0.07 0.27 -0.07 -0.02 0.11 0.12 -0.04 -0.09 8 1 0.27 -0.09 -0.36 -0.15 0.01 0.15 -0.04 0.00 0.11 9 1 0.28 -0.10 -0.37 -0.02 0.03 0.10 -0.06 0.02 0.14 10 1 -0.12 0.07 0.25 0.12 -0.09 -0.15 -0.03 -0.01 0.07 11 8 -0.08 -0.01 0.03 0.27 0.22 0.48 0.34 0.09 -0.25 12 8 0.06 -0.01 -0.03 0.15 -0.34 0.22 0.12 0.06 -0.02 13 6 -0.02 0.04 0.09 0.09 -0.02 -0.09 -0.04 0.09 -0.04 14 6 -0.04 0.04 0.13 -0.03 0.01 -0.03 0.08 -0.18 -0.16 15 1 -0.07 0.08 0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 16 1 -0.05 0.07 0.24 -0.01 0.00 -0.07 0.02 -0.27 -0.36 17 1 -0.04 0.09 0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 18 1 -0.07 0.01 0.14 -0.09 0.07 0.09 0.18 0.11 -0.26 19 16 -0.12 -0.01 0.01 -0.21 0.09 -0.32 -0.31 0.01 0.18 10 11 12 A A A Frequencies -- 348.8020 420.3064 434.7649 Red. masses -- 2.7521 2.6370 2.5787 Frc consts -- 0.1973 0.2745 0.2872 IR Inten -- 15.2893 2.7034 9.3353 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.04 -0.07 0.10 -0.08 0.08 0.10 2 6 0.05 -0.01 0.01 -0.03 -0.02 -0.09 0.06 -0.01 -0.05 3 6 0.05 0.01 0.03 0.01 0.13 -0.09 0.09 -0.11 -0.12 4 6 0.06 0.01 0.04 -0.06 0.15 -0.01 0.03 -0.07 0.03 5 6 0.03 0.03 -0.01 0.03 0.06 0.06 -0.10 0.02 0.13 6 6 0.02 0.02 0.01 0.07 -0.10 -0.03 0.09 0.01 -0.15 7 1 0.02 0.04 0.02 -0.16 -0.09 0.26 -0.29 0.19 0.41 8 1 0.06 -0.01 -0.01 -0.10 -0.07 -0.17 0.07 0.03 0.02 9 1 0.03 0.01 -0.04 0.12 0.10 0.12 -0.26 0.04 0.27 10 1 0.02 0.02 0.02 0.22 -0.19 -0.15 0.26 -0.05 -0.46 11 8 -0.09 -0.02 0.07 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 12 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 13 6 -0.10 0.17 -0.16 0.11 0.02 0.09 -0.10 0.02 0.02 14 6 -0.02 -0.24 0.05 -0.11 -0.11 -0.05 0.08 0.02 -0.02 15 1 0.12 -0.43 0.14 0.06 -0.33 0.07 0.09 0.11 -0.14 16 1 -0.17 -0.34 -0.15 -0.32 -0.22 -0.22 0.11 0.07 0.12 17 1 -0.29 0.05 -0.34 0.32 0.10 0.21 -0.21 0.04 0.08 18 1 -0.04 0.44 -0.24 0.01 -0.21 0.20 -0.11 0.07 0.03 19 16 0.03 0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.01 13 14 15 A A A Frequencies -- 448.0667 490.1001 558.0290 Red. masses -- 2.8208 4.8934 6.7872 Frc consts -- 0.3337 0.6925 1.2452 IR Inten -- 6.1231 0.6702 1.6880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 0.22 0.12 0.12 2 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 -0.02 0.34 -0.11 3 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 -0.15 -0.04 -0.07 4 6 -0.12 0.03 0.21 0.16 0.04 0.11 -0.14 -0.07 -0.05 5 6 0.02 -0.01 -0.06 0.13 0.16 0.02 0.11 -0.30 0.15 6 6 0.00 0.01 -0.03 0.11 0.18 0.05 0.24 0.08 0.14 7 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 0.17 -0.14 0.13 8 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 -0.01 0.31 -0.13 9 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 0.13 -0.30 0.09 10 1 0.13 -0.04 -0.23 0.16 0.07 0.18 0.10 0.23 0.00 11 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 0.01 12 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 13 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 -0.12 -0.10 -0.07 14 6 0.06 0.03 -0.07 0.13 -0.12 0.13 -0.14 -0.03 -0.10 15 1 0.04 0.01 -0.02 0.27 -0.30 0.23 -0.14 -0.03 -0.10 16 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 -0.11 -0.03 -0.13 17 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 -0.07 -0.11 -0.10 18 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 -0.13 -0.12 -0.07 19 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 16 17 18 A A A Frequencies -- 702.9697 711.0931 747.7740 Red. masses -- 1.1935 2.2570 1.1286 Frc consts -- 0.3475 0.6724 0.3718 IR Inten -- 23.6305 0.2157 5.8696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 0.01 0.00 -0.01 2 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 0.01 -0.01 -0.01 3 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 0.03 -0.02 -0.04 4 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 -0.03 0.01 0.05 5 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 -0.01 6 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 -0.01 7 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 -0.06 0.03 0.10 8 1 0.17 -0.08 -0.27 -0.13 0.06 0.21 -0.06 0.03 0.11 9 1 0.01 0.00 0.00 0.32 -0.15 -0.53 -0.05 0.02 0.07 10 1 0.10 -0.04 -0.13 0.04 -0.02 -0.08 -0.06 0.03 0.09 11 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 -0.01 -0.01 0.01 12 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 13 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 14 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 -0.01 0.05 0.03 15 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 -0.35 -0.04 0.49 16 1 -0.06 0.02 0.11 -0.10 0.02 0.10 0.35 -0.08 -0.59 17 1 -0.36 0.21 0.41 -0.17 0.17 0.29 -0.15 0.09 0.18 18 1 0.46 -0.23 -0.45 0.09 -0.11 -0.08 0.12 -0.07 -0.12 19 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 19 20 21 A A A Frequencies -- 812.5928 821.9266 853.9926 Red. masses -- 1.2639 5.8108 2.9232 Frc consts -- 0.4917 2.3129 1.2561 IR Inten -- 41.4788 3.1858 32.7199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 2 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 3 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 4 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 5 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 6 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 7 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 8 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 9 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 10 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 11 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 12 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 13 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 14 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 15 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 16 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 17 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 18 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 19 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 22 23 24 A A A Frequencies -- 894.0583 898.2485 948.7424 Red. masses -- 2.8858 1.9708 1.5130 Frc consts -- 1.3591 0.9369 0.8024 IR Inten -- 59.6551 43.6386 4.0191 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 0.05 -0.02 0.00 2 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 0.03 -0.04 0.08 3 6 -0.04 0.06 0.05 0.03 0.00 -0.05 -0.02 0.01 0.00 4 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 -0.02 -0.02 0.00 5 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 0.01 0.08 0.02 6 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 0.04 0.02 -0.02 7 1 -0.26 0.00 0.33 0.15 -0.08 -0.25 -0.04 0.12 0.15 8 1 -0.31 0.11 0.20 0.23 -0.10 -0.41 0.16 -0.09 -0.12 9 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 0.10 0.03 -0.11 10 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 -0.03 0.02 0.17 11 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 0.01 0.00 12 8 -0.02 -0.13 -0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 13 6 0.05 0.06 0.00 0.01 0.05 -0.01 -0.07 0.04 -0.09 14 6 0.07 -0.05 0.05 0.04 0.00 0.01 -0.04 -0.09 -0.02 15 1 -0.20 0.02 0.25 0.10 -0.07 0.04 -0.34 0.27 -0.13 16 1 0.03 0.02 0.30 -0.09 -0.01 0.10 0.28 0.07 0.16 17 1 -0.08 0.15 0.16 -0.01 0.13 0.15 0.32 0.21 0.22 18 1 0.01 0.10 0.04 -0.10 0.00 0.11 -0.22 -0.48 0.12 19 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 958.9996 962.0432 985.2738 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8416 0.8296 0.9641 IR Inten -- 3.9186 2.9322 2.9898 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.06 -0.03 0.02 0.05 0.07 -0.03 -0.11 2 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 -0.05 0.02 0.06 3 6 -0.02 0.00 0.00 -0.04 0.02 0.03 0.01 -0.01 -0.02 4 6 0.03 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 0.02 5 6 -0.05 -0.09 0.06 0.03 -0.05 -0.06 0.06 -0.01 -0.09 6 6 0.00 0.01 -0.02 -0.04 0.04 0.05 -0.08 0.03 0.13 7 1 -0.14 0.19 0.22 0.19 0.03 -0.25 -0.27 0.09 0.41 8 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 0.16 -0.07 -0.25 9 1 0.06 -0.16 -0.21 -0.22 0.03 0.27 -0.21 0.10 0.34 10 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 0.36 -0.16 -0.51 11 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 12 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 13 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 0.01 0.00 0.01 14 6 0.03 0.12 0.02 0.00 0.02 0.01 -0.01 -0.01 0.00 15 1 0.37 -0.34 0.22 0.13 -0.08 0.00 0.01 0.04 -0.08 16 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 0.07 0.01 -0.02 17 1 0.19 0.11 0.11 0.22 0.16 0.17 -0.03 -0.01 -0.01 18 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 0.05 0.01 19 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4351 1054.8172 1106.2071 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8596 0.8465 1.2946 IR Inten -- 112.2565 6.1848 5.2007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 0.11 -0.09 2 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 0.06 -0.01 3 6 0.00 0.00 0.00 0.02 -0.01 -0.04 0.02 -0.02 0.02 4 6 -0.03 0.01 0.04 0.00 0.00 0.01 0.01 0.04 0.00 5 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 -0.05 0.03 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.16 0.02 7 1 -0.01 -0.01 0.01 0.01 0.04 0.01 -0.03 0.32 -0.11 8 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 0.46 0.25 0.25 9 1 -0.07 0.00 0.07 0.00 0.00 -0.01 0.50 0.15 0.30 10 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 -0.27 0.12 11 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 12 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 13 6 0.00 0.02 0.00 -0.09 0.03 0.08 -0.01 0.01 -0.01 14 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 -0.02 0.00 15 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 -0.05 0.03 0.00 16 1 -0.39 0.06 0.52 -0.08 0.00 0.05 0.05 0.02 0.04 17 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 0.05 0.02 0.02 18 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 -0.02 -0.05 0.00 19 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2192 1185.7494 1194.5110 Red. masses -- 1.3588 13.4983 1.0618 Frc consts -- 1.0907 11.1819 0.8926 IR Inten -- 6.2872 185.3767 2.8595 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.03 0.00 0.03 -0.01 0.01 0.01 0.00 3 6 -0.05 0.05 -0.06 0.00 -0.05 0.00 -0.02 0.03 -0.02 4 6 0.02 0.08 0.00 -0.01 -0.01 -0.01 -0.01 -0.04 0.00 5 6 0.01 -0.06 0.02 -0.01 0.01 0.00 0.02 0.00 0.01 6 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.13 0.54 -0.06 -0.07 -0.31 0.04 0.14 0.62 -0.08 8 1 -0.27 -0.17 -0.14 0.22 0.11 0.12 -0.25 -0.09 -0.15 9 1 0.28 0.06 0.16 -0.05 -0.03 -0.07 -0.24 -0.12 -0.12 10 1 -0.31 0.38 -0.31 0.06 -0.08 0.05 0.34 -0.41 0.34 11 8 0.00 0.01 0.00 -0.06 0.34 -0.05 0.00 0.00 0.00 12 8 0.00 0.02 0.01 0.10 0.45 0.35 0.00 0.01 0.01 13 6 0.00 -0.04 0.02 -0.04 0.07 0.04 0.01 0.00 0.01 14 6 0.01 -0.05 0.01 0.00 0.01 0.03 0.00 0.01 0.00 15 1 -0.05 0.04 -0.02 -0.01 -0.01 0.04 0.03 -0.03 0.02 16 1 0.18 0.03 0.09 0.01 -0.03 -0.13 -0.02 -0.01 -0.01 17 1 -0.16 -0.09 -0.07 0.16 -0.01 -0.11 -0.03 -0.01 -0.01 18 1 0.02 0.05 -0.02 0.21 -0.15 -0.18 0.01 0.04 0.00 19 16 0.00 -0.01 -0.01 -0.01 -0.40 -0.16 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1272.7847 1307.3602 1322.7629 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1703 1.2250 IR Inten -- 1.4721 20.4041 25.6569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 2 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 3 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 4 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 5 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 6 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 7 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 8 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 9 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 10 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 14 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 15 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 16 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 17 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 18 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.2655 1382.5886 1446.7321 Red. masses -- 1.8925 1.9372 6.5336 Frc consts -- 2.0602 2.1818 8.0571 IR Inten -- 5.7084 10.9854 22.7681 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.00 -0.04 0.13 -0.06 0.06 -0.16 0.08 2 6 0.09 -0.04 0.07 0.05 0.03 0.03 -0.20 0.03 -0.15 3 6 -0.08 0.04 -0.07 0.06 -0.06 0.05 0.23 -0.24 0.22 4 6 0.04 0.09 0.01 0.04 0.09 -0.01 0.11 0.36 -0.02 5 6 -0.08 -0.10 -0.02 0.05 0.02 0.03 -0.17 -0.18 -0.06 6 6 -0.04 0.06 -0.04 0.01 -0.13 0.04 0.00 0.18 -0.05 7 1 -0.08 -0.42 0.06 -0.09 -0.17 -0.01 0.15 0.39 -0.01 8 1 -0.13 -0.11 -0.05 -0.46 -0.17 -0.25 0.01 0.05 0.00 9 1 0.20 0.04 0.12 -0.42 -0.20 -0.22 0.05 -0.02 0.04 10 1 0.25 -0.31 0.25 -0.13 0.06 -0.10 0.26 -0.20 0.23 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.04 -0.07 0.00 -0.06 -0.06 -0.02 -0.05 0.00 -0.03 14 6 0.06 -0.03 0.04 -0.07 0.00 -0.05 -0.05 -0.03 -0.03 15 1 -0.15 0.24 -0.11 0.04 -0.16 0.09 -0.06 0.04 -0.02 16 1 -0.14 -0.11 -0.10 0.23 0.15 0.15 0.23 0.12 0.10 17 1 0.24 0.08 0.20 0.26 0.08 0.18 0.22 0.05 0.11 18 1 0.06 0.42 -0.13 0.00 0.18 -0.07 -0.02 -0.11 0.01 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1575.2066 1650.0874 1661.8294 Red. masses -- 8.4139 9.6650 9.8388 Frc consts -- 12.3005 15.5048 16.0090 IR Inten -- 116.1801 76.1973 9.7585 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.02 0.04 0.02 0.02 0.21 0.40 0.03 2 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 -0.24 -0.29 -0.08 3 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 -0.15 -0.17 -0.03 4 6 0.34 -0.20 0.24 0.43 -0.04 0.24 -0.08 0.02 -0.04 5 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 -0.31 0.07 -0.22 6 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 0.31 -0.18 0.25 7 1 0.07 0.08 0.01 0.00 -0.11 0.04 0.17 0.10 0.09 8 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 -0.03 -0.19 0.05 9 1 0.21 0.13 0.09 0.11 -0.01 0.06 -0.05 0.15 -0.07 10 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 0.18 0.03 0.11 11 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 0.14 0.16 0.04 14 6 -0.21 0.10 -0.20 -0.32 0.07 -0.20 0.08 -0.01 0.05 15 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 0.05 0.04 0.02 16 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 -0.04 0.00 17 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 -0.01 0.08 -0.06 18 1 -0.21 0.06 0.01 0.18 -0.04 0.10 0.11 -0.02 0.07 19 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5436 2708.0667 2717.1051 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0522 4.7361 4.7626 IR Inten -- 37.1692 39.7777 50.7773 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 -0.22 0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 8 1 0.10 -0.13 0.10 0.01 -0.05 0.02 0.00 -0.01 0.00 9 1 -0.04 -0.18 0.03 0.00 -0.01 0.00 0.01 -0.06 0.02 10 1 0.02 -0.26 0.08 0.00 0.00 0.00 0.01 0.02 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.02 0.00 0.05 -0.04 0.07 0.00 0.00 0.00 14 6 0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 15 1 0.01 -0.01 -0.01 0.00 0.01 0.00 0.44 0.52 0.42 16 1 0.00 -0.02 0.00 0.00 0.01 0.00 -0.16 0.53 -0.20 17 1 0.01 -0.02 0.01 -0.01 0.53 -0.29 0.00 0.00 0.00 18 1 -0.01 -0.01 0.02 -0.56 -0.06 -0.56 0.01 0.00 0.01 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2749 2747.3622 2756.1469 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8697 53.1921 80.5953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 2 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 6 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 7 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 8 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 9 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 10 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 15 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 16 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 17 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 18 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.7812 2765.5200 2775.8958 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7822 IR Inten -- 212.2672 203.1857 125.3483 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 2 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 6 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 7 1 -0.23 0.03 -0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 8 1 -0.01 0.07 -0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 9 1 0.04 -0.17 0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 10 1 -0.14 -0.16 -0.05 0.21 0.23 0.07 0.08 0.09 0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 14 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 15 1 0.03 0.04 0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 16 1 0.02 -0.08 0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 17 1 0.04 -0.61 0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 18 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 16 and mass 31.97207 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.904902225.843412619.62854 X 0.99948 0.01443 0.02898 Y -0.01347 0.99936 -0.03328 Z -0.02944 0.03287 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07954 0.03891 0.03306 Rotational constants (GHZ): 1.65739 0.81081 0.68893 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.1 (Joules/Mol) 82.82961 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.33 121.05 165.68 254.33 322.28 (Kelvin) 349.20 424.69 438.41 501.85 604.73 625.53 644.67 705.14 802.88 1011.42 1023.10 1075.88 1169.14 1182.57 1228.70 1286.35 1292.38 1365.03 1379.78 1384.16 1417.59 1492.64 1517.64 1591.58 1679.37 1706.03 1718.63 1831.25 1881.00 1903.16 1955.68 1989.23 2081.52 2266.37 2374.10 2391.00 2497.06 3896.30 3909.30 3948.39 3952.84 3965.48 3973.58 3978.96 3993.89 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.273 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.778 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.805 1.927 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721128D-44 -44.141988 -101.640683 Total V=0 0.373648D+17 16.572463 38.159506 Vib (Bot) 0.933877D-58 -58.029710 -133.618346 Vib (Bot) 1 0.325192D+01 0.512139 1.179244 Vib (Bot) 2 0.244628D+01 0.388507 0.894569 Vib (Bot) 3 0.177666D+01 0.249604 0.574733 Vib (Bot) 4 0.113748D+01 0.055944 0.128815 Vib (Bot) 5 0.881592D+00 -0.054733 -0.126026 Vib (Bot) 6 0.806889D+00 -0.093186 -0.214569 Vib (Bot) 7 0.646023D+00 -0.189752 -0.436920 Vib (Bot) 8 0.622452D+00 -0.205894 -0.474089 Vib (Bot) 9 0.529363D+00 -0.276246 -0.636081 Vib (Bot) 10 0.417667D+00 -0.379169 -0.873070 Vib (Bot) 11 0.399271D+00 -0.398732 -0.918114 Vib (Bot) 12 0.383327D+00 -0.416431 -0.958867 Vib (Bot) 13 0.338281D+00 -0.470723 -1.083879 Vib (Bot) 14 0.279055D+00 -0.554311 -1.276347 Vib (V=0) 0.483883D+03 2.684740 6.181842 Vib (V=0) 1 0.379013D+01 0.578654 1.332400 Vib (V=0) 2 0.299686D+01 0.476666 1.097564 Vib (V=0) 3 0.234567D+01 0.370267 0.852572 Vib (V=0) 4 0.174252D+01 0.241178 0.555334 Vib (V=0) 5 0.151351D+01 0.179985 0.414432 Vib (V=0) 6 0.144925D+01 0.161142 0.371044 Vib (V=0) 7 0.131691D+01 0.119557 0.275290 Vib (V=0) 8 0.129840D+01 0.113409 0.261135 Vib (V=0) 9 0.122817D+01 0.089257 0.205522 Vib (V=0) 10 0.115150D+01 0.061262 0.141061 Vib (V=0) 11 0.113986D+01 0.056851 0.130903 Vib (V=0) 12 0.113003D+01 0.053091 0.122245 Vib (V=0) 13 0.110368D+01 0.042845 0.098653 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902004D+06 5.955209 13.712374 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000099 0.000001388 -0.000000405 2 6 0.000004646 0.000002777 -0.000005269 3 6 -0.000014449 -0.000003732 0.000020677 4 6 0.000002907 -0.000000983 -0.000002781 5 6 0.000004249 0.000000552 -0.000002942 6 6 0.000000477 -0.000000705 -0.000002393 7 1 0.000001540 0.000000651 -0.000002275 8 1 -0.000001176 -0.000000608 0.000001801 9 1 -0.000002449 -0.000001022 0.000003374 10 1 -0.000000925 -0.000000404 0.000001266 11 8 0.000003608 -0.000009588 -0.000010484 12 8 0.000000503 -0.000000428 0.000002858 13 6 0.000007633 -0.000000205 -0.000007546 14 6 -0.000001290 0.000017013 0.000006421 15 1 -0.000003165 -0.000005001 0.000001475 16 1 -0.000005376 0.000002170 0.000002060 17 1 -0.000001692 -0.000002043 0.000003572 18 1 0.000002828 0.000001786 -0.000004474 19 16 0.000002030 -0.000001618 -0.000004935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020677 RMS 0.000005335 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034191 RMS 0.000008975 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 --- -0.03916 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03059 0.03299 Eigenvalues --- 0.03446 0.06440 0.07426 0.08135 0.08680 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13954 0.14789 0.14969 0.16478 Eigenvalues --- 0.19681 0.24027 0.26148 0.26251 0.26429 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28417 Eigenvalues --- 0.31177 0.40347 0.41842 0.44149 0.46889 Eigenvalues --- 0.49350 0.60786 0.64172 0.67697 0.70872 Eigenvalues --- 0.89948 Eigenvectors required to have negative eigenvalues: R13 D27 D22 D19 D29 1 0.70894 -0.30529 0.29617 0.25692 -0.23900 R14 R15 A29 R9 D30 1 0.17504 -0.14848 0.13245 -0.12590 0.11690 Angle between quadratic step and forces= 76.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022548 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55790 0.00000 0.00000 0.00000 0.00000 2.55789 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75835 0.00000 0.00000 0.00001 0.00001 2.75835 R5 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75962 -0.00002 0.00000 0.00002 0.00002 2.75963 R7 2.58601 -0.00001 0.00000 -0.00003 -0.00003 2.58598 R8 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R9 2.59702 0.00000 0.00000 -0.00001 -0.00001 2.59701 R10 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 3.97367 -0.00001 0.00000 0.00046 0.00046 3.97413 R14 4.08146 0.00000 0.00000 0.00007 0.00007 4.08153 R15 2.74358 0.00000 0.00000 -0.00003 -0.00003 2.74355 R16 2.69450 0.00000 0.00000 0.00001 0.00001 2.69451 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R19 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R20 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 A1 2.09827 0.00000 0.00000 0.00001 0.00001 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 -0.00001 -0.00001 2.05757 A4 2.12378 -0.00001 0.00000 -0.00001 -0.00001 2.12377 A5 2.11795 0.00000 0.00000 0.00001 0.00001 2.11796 A6 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06086 0.00001 0.00000 0.00001 0.00001 2.06087 A8 2.10314 0.00003 0.00000 0.00004 0.00004 2.10318 A9 2.11244 -0.00003 0.00000 0.00000 0.00000 2.11244 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.12211 -0.00002 0.00000 -0.00003 -0.00003 2.12208 A12 2.10221 0.00002 0.00000 0.00003 0.00003 2.10224 A13 2.12233 0.00000 0.00000 -0.00001 -0.00001 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10862 0.00000 0.00000 0.00001 0.00001 2.10862 A17 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.11807 -0.00001 0.00000 0.00010 0.00010 2.11817 A20 1.98667 0.00000 0.00000 0.00030 0.00030 1.98698 A21 1.70434 -0.00003 0.00000 -0.00006 -0.00006 1.70428 A22 2.13292 0.00000 0.00000 0.00000 0.00000 2.13293 A23 2.16415 0.00000 0.00000 0.00001 0.00001 2.16416 A24 1.74812 0.00002 0.00000 0.00007 0.00007 1.74819 A25 1.97858 0.00000 0.00000 0.00001 0.00001 1.97860 A26 2.14315 0.00001 0.00000 0.00004 0.00004 2.14319 A27 2.11784 0.00000 0.00000 0.00002 0.00002 2.11786 A28 1.96306 -0.00001 0.00000 -0.00006 -0.00006 1.96300 A29 2.27719 0.00000 0.00000 -0.00004 -0.00004 2.27715 D1 -0.02314 0.00000 0.00000 -0.00021 -0.00021 -0.02336 D2 3.12960 0.00000 0.00000 -0.00018 -0.00018 3.12942 D3 3.12611 0.00000 0.00000 -0.00020 -0.00020 3.12592 D4 -0.00433 0.00000 0.00000 -0.00016 -0.00016 -0.00449 D5 -0.00168 0.00000 0.00000 0.00013 0.00013 -0.00155 D6 -3.13815 0.00000 0.00000 0.00021 0.00021 -3.13795 D7 3.13255 0.00000 0.00000 0.00011 0.00011 3.13267 D8 -0.00392 0.00000 0.00000 0.00019 0.00019 -0.00373 D9 0.03406 0.00000 0.00000 0.00007 0.00007 0.03413 D10 3.05238 0.00000 0.00000 0.00046 0.00046 3.05284 D11 -3.11821 0.00000 0.00000 0.00003 0.00003 -3.11818 D12 -0.09989 0.00000 0.00000 0.00043 0.00043 -0.09946 D13 -0.02057 0.00000 0.00000 0.00015 0.00015 -0.02041 D14 2.99632 -0.00001 0.00000 0.00017 0.00017 2.99649 D15 -3.03820 0.00000 0.00000 -0.00025 -0.00025 -3.03844 D16 -0.02131 -0.00001 0.00000 -0.00023 -0.00023 -0.02154 D17 -1.97891 -0.00002 0.00000 -0.00052 -0.00052 -1.97943 D18 -0.10869 -0.00001 0.00000 -0.00047 -0.00047 -0.10917 D19 2.89251 -0.00001 0.00000 -0.00027 -0.00027 2.89224 D20 1.03573 -0.00002 0.00000 -0.00011 -0.00011 1.03562 D21 2.90594 -0.00001 0.00000 -0.00006 -0.00006 2.90588 D22 -0.37604 0.00000 0.00000 0.00014 0.00014 -0.37590 D23 -0.00282 0.00000 0.00000 -0.00024 -0.00024 -0.00306 D24 3.14029 0.00000 0.00000 -0.00029 -0.00029 3.14000 D25 -3.02120 0.00001 0.00000 -0.00025 -0.00025 -3.02145 D26 0.12192 0.00000 0.00000 -0.00031 -0.00031 0.12161 D27 0.47119 0.00000 0.00000 0.00001 0.00001 0.47120 D28 -3.06052 0.00001 0.00000 0.00000 0.00000 -3.06052 D29 -2.79865 -0.00001 0.00000 0.00002 0.00002 -2.79862 D30 -0.04717 0.00000 0.00000 0.00002 0.00002 -0.04716 D31 0.01462 0.00000 0.00000 0.00010 0.00010 0.01472 D32 -3.13229 0.00000 0.00000 0.00002 0.00002 -3.13227 D33 -3.12856 0.00001 0.00000 0.00016 0.00016 -3.12840 D34 0.00771 0.00000 0.00000 0.00008 0.00008 0.00780 D35 -0.69773 0.00000 0.00000 0.00045 0.00045 -0.69728 D36 -2.87554 0.00000 0.00000 0.00044 0.00044 -2.87509 D37 1.78199 0.00000 0.00000 -0.00045 -0.00045 1.78155 D38 2.34487 0.00000 0.00000 -0.00036 -0.00036 2.34451 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000934 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-1.675643D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,13) 1.3685 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(11,13) 2.1028 -DE/DX = 0.0 ! ! R14 R(11,18) 2.1598 -DE/DX = 0.0 ! ! R15 R(11,19) 1.4518 -DE/DX = 0.0 ! ! R16 R(12,19) 1.4259 -DE/DX = 0.0 ! ! R17 R(13,17) 1.0833 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0845 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0837 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2218 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8865 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.8903 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6838 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3495 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.9639 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0785 -DE/DX = 0.0 ! ! A8 A(2,3,13) 120.501 -DE/DX = 0.0 ! ! A9 A(4,3,13) 121.0339 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5738 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.5877 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.448 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6007 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.0386 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3606 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8147 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.6624 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.5222 -DE/DX = 0.0 ! ! A19 A(13,11,19) 121.3565 -DE/DX = 0.0 ! ! A20 A(18,11,19) 113.8279 -DE/DX = 0.0 ! ! A21 A(3,13,11) 97.6515 -DE/DX = 0.0 ! ! A22 A(3,13,17) 122.2075 -DE/DX = 0.0 ! ! A23 A(3,13,18) 123.9966 -DE/DX = 0.0 ! ! A24 A(11,13,17) 100.1597 -DE/DX = 0.0 ! ! A25 A(17,13,18) 113.3644 -DE/DX = 0.0 ! ! A26 A(4,14,15) 122.7934 -DE/DX = 0.0 ! ! A27 A(4,14,16) 121.3433 -DE/DX = 0.0 ! ! A28 A(15,14,16) 112.475 -DE/DX = 0.0 ! ! A29 A(11,19,12) 130.4736 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.3259 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.3127 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.1131 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.2483 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0961 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.8028 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.4821 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2246 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9515 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 174.8884 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.6603 -DE/DX = 0.0 ! ! D12 D(8,2,3,13) -5.7234 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1783 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 171.6766 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) -174.0758 -DE/DX = 0.0 ! ! D16 D(13,3,4,14) -1.2209 -DE/DX = 0.0 ! ! D17 D(2,3,13,11) -113.3834 -DE/DX = 0.0 ! ! D18 D(2,3,13,17) -6.2277 -DE/DX = 0.0 ! ! D19 D(2,3,13,18) 165.7285 -DE/DX = 0.0 ! ! D20 D(4,3,13,11) 59.3427 -DE/DX = 0.0 ! ! D21 D(4,3,13,17) 166.4984 -DE/DX = 0.0 ! ! D22 D(4,3,13,18) -21.5454 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1617 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.9255 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) -173.102 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) 6.9852 -DE/DX = 0.0 ! ! D27 D(3,4,14,15) 26.9971 -DE/DX = 0.0 ! ! D28 D(3,4,14,16) -175.3551 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -160.3507 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) -2.7029 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8376 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.4672 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.2533 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.4419 -DE/DX = 0.0 ! ! D35 D(19,11,13,3) -39.9768 -DE/DX = 0.0 ! ! D36 D(19,11,13,17) -164.7561 -DE/DX = 0.0 ! ! D37 D(13,11,19,12) 102.1008 -DE/DX = 0.0 ! ! 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KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 21:27:58 2017.