Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12140. 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 27-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdi ene\EXO-TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 integral=grid=ultrafine pop=full gf print ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.725 -0.075 0. C -1.66435 -0.89065 -0.79972 C -2.39608 -0.16904 -1.87436 C -2.0892 1.27457 -2.00993 C -1.55654 1.98778 -0.97182 C -0.85205 1.2853 0.06191 H -0.11362 -0.61653 0.72446 H -1.53093 3.07335 -0.98096 H -0.32939 1.86858 0.82012 C -1.8478 -2.19237 -0.52984 H -1.31531 -2.71891 0.2488 H -2.53616 -2.82444 -1.0716 C -3.29758 -0.75227 -2.6783 H -3.57189 -1.79555 -2.61151 H -3.82234 -0.22649 -3.46292 H -2.45013 1.76926 -2.9128 O -0.20342 0.75873 -2.76966 S 0.67702 -0.03372 -1.94747 O 1.16656 -1.36325 -2.04597 Add virtual bond connecting atoms O17 and C4 Dist= 3.96D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4789 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3676 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0917 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4869 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.342 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4821 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.3413 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3675 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.0909 calculate D2E/DX2 analytically ! ! R10 R(4,17) 2.0975 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4347 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0859 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.0901 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0803 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.0802 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4419 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4202 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.9329 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.165 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.0215 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.8313 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.8668 calculate D2E/DX2 analytically ! ! A6 A(3,2,10) 123.2845 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.9073 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 123.5657 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 120.5215 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.2795 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 116.6721 calculate D2E/DX2 analytically ! ! A12 A(3,4,17) 88.8392 calculate D2E/DX2 analytically ! ! A13 A(5,4,16) 121.3745 calculate D2E/DX2 analytically ! ! A14 A(5,4,17) 93.0395 calculate D2E/DX2 analytically ! ! A15 A(16,4,17) 96.2695 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.8727 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 121.6126 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 118.9447 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.0009 calculate D2E/DX2 analytically ! ! A20 A(1,6,9) 121.276 calculate D2E/DX2 analytically ! ! A21 A(5,6,9) 118.3332 calculate D2E/DX2 analytically ! ! A22 A(2,10,11) 123.3893 calculate D2E/DX2 analytically ! ! A23 A(2,10,12) 123.63 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 112.9791 calculate D2E/DX2 analytically ! ! A25 A(3,13,14) 123.5906 calculate D2E/DX2 analytically ! ! A26 A(3,13,15) 123.3714 calculate D2E/DX2 analytically ! ! A27 A(14,13,15) 113.0377 calculate D2E/DX2 analytically ! ! A28 A(4,17,18) 118.5286 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 133.2678 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 21.2281 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,10) -157.3046 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -174.2289 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,10) 7.2384 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -22.0554 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,9) 165.2315 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 174.1528 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,9) 1.4397 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1388 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,13) -179.0101 calculate D2E/DX2 analytically ! ! D11 D(10,2,3,4) 178.6322 calculate D2E/DX2 analytically ! ! D12 D(10,2,3,13) -0.5168 calculate D2E/DX2 analytically ! ! D13 D(1,2,10,11) -1.7412 calculate D2E/DX2 analytically ! ! D14 D(1,2,10,12) 178.7371 calculate D2E/DX2 analytically ! ! D15 D(3,2,10,11) 179.8387 calculate D2E/DX2 analytically ! ! D16 D(3,2,10,12) 0.317 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -21.7417 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,16) 167.5436 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,17) 71.1097 calculate D2E/DX2 analytically ! ! D20 D(13,3,4,5) 157.4351 calculate D2E/DX2 analytically ! ! D21 D(13,3,4,16) -13.2796 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,17) -109.7135 calculate D2E/DX2 analytically ! ! D23 D(2,3,13,14) 0.2312 calculate D2E/DX2 analytically ! ! D24 D(2,3,13,15) -179.5465 calculate D2E/DX2 analytically ! ! D25 D(4,3,13,14) -178.8801 calculate D2E/DX2 analytically ! ! D26 D(4,3,13,15) 1.3422 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 22.4131 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,8) -166.3382 calculate D2E/DX2 analytically ! ! D29 D(16,4,5,6) -167.3092 calculate D2E/DX2 analytically ! ! D30 D(16,4,5,8) 3.9394 calculate D2E/DX2 analytically ! ! D31 D(17,4,5,6) -68.0752 calculate D2E/DX2 analytically ! ! D32 D(17,4,5,8) 103.1735 calculate D2E/DX2 analytically ! ! D33 D(3,4,17,18) -59.0791 calculate D2E/DX2 analytically ! ! D34 D(5,4,17,18) 62.1844 calculate D2E/DX2 analytically ! ! D35 D(16,4,17,18) -175.7876 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -0.1469 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,9) 172.7787 calculate D2E/DX2 analytically ! ! D38 D(8,5,6,1) -171.6321 calculate D2E/DX2 analytically ! ! D39 D(8,5,6,9) 1.2935 calculate D2E/DX2 analytically ! ! D40 D(4,17,18,19) 111.831 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725000 -0.075000 0.000000 2 6 0 -1.664347 -0.890647 -0.799721 3 6 0 -2.396076 -0.169040 -1.874360 4 6 0 -2.089203 1.274569 -2.009933 5 6 0 -1.556540 1.987778 -0.971822 6 6 0 -0.852053 1.285297 0.061909 7 1 0 -0.113618 -0.616532 0.724460 8 1 0 -1.530931 3.073352 -0.980962 9 1 0 -0.329393 1.868583 0.820122 10 6 0 -1.847802 -2.192373 -0.529843 11 1 0 -1.315306 -2.718909 0.248802 12 1 0 -2.536161 -2.824442 -1.071600 13 6 0 -3.297581 -0.752273 -2.678303 14 1 0 -3.571895 -1.795550 -2.611506 15 1 0 -3.822338 -0.226490 -3.462920 16 1 0 -2.450134 1.769261 -2.912800 17 8 0 -0.203418 0.758729 -2.769659 18 16 0 0.677024 -0.033723 -1.947467 19 8 0 1.166557 -1.363252 -2.045968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478920 0.000000 3 C 2.512880 1.486940 0.000000 4 C 2.778888 2.516600 1.482080 0.000000 5 C 2.427128 2.885580 2.484202 1.367505 0.000000 6 C 1.367620 2.477289 2.871976 2.413127 1.434706 7 H 1.091736 2.191581 3.487654 3.867312 3.426635 8 H 3.394692 3.970382 3.472714 2.146176 1.085914 9 H 2.146304 3.466892 3.960218 3.385114 2.175124 10 C 2.454524 1.342007 2.490423 3.777384 4.213531 11 H 2.720407 2.136299 3.489657 4.652813 4.868369 12 H 3.462378 2.138585 2.777626 4.228727 4.911932 13 C 3.774940 2.493124 1.341341 2.452546 3.667585 14 H 4.229074 2.782113 2.138099 3.462066 4.589531 15 H 4.648469 3.491512 2.135661 2.714426 4.030185 16 H 3.855099 3.486785 2.199611 1.090944 2.147942 17 O 2.939075 2.955572 2.543633 2.097489 2.563926 18 S 2.400000 2.744750 3.076946 3.060644 3.166569 19 O 3.069782 3.128977 3.761375 4.190390 4.449545 6 7 8 9 10 6 C 0.000000 7 H 2.145044 0.000000 8 H 2.178438 4.304937 0.000000 9 H 1.090084 2.496299 2.477714 0.000000 10 C 3.665499 2.657808 5.294505 4.540852 0.000000 11 H 4.035244 2.467851 5.925293 4.726892 1.080315 12 H 4.583778 3.737568 5.983534 5.520229 1.080208 13 C 4.200126 4.662064 4.542843 5.283749 2.965068 14 H 4.902684 4.947568 5.525434 5.976267 2.731901 15 H 4.851032 5.607218 4.722247 5.910537 4.045545 16 H 3.411301 4.937709 2.505511 4.294428 4.662170 17 O 2.952250 3.756098 3.212352 3.759544 4.053366 18 S 2.848768 2.846748 3.932317 3.505880 3.611671 19 O 3.941160 3.141927 5.300390 4.571334 3.474541 11 12 13 14 15 11 H 0.000000 12 H 1.801412 0.000000 13 C 4.045369 2.730410 0.000000 14 H 3.758476 2.121950 1.080805 0.000000 15 H 5.125841 3.757927 1.080482 1.802659 0.000000 16 H 5.605999 4.949699 2.670447 3.749267 2.483666 17 O 4.737232 4.600458 3.444607 4.230366 3.814165 18 S 4.000399 4.345090 4.104621 4.647396 4.751633 19 O 3.641897 4.098120 4.549908 4.791622 5.309337 16 17 18 19 16 H 0.000000 17 O 2.467670 0.000000 18 S 3.736540 1.441928 0.000000 19 O 4.862559 2.627425 1.420208 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226181 0.029129 1.497083 2 6 0 0.713166 0.844776 0.697362 3 6 0 1.444896 0.123170 -0.377277 4 6 0 1.138022 -1.320440 -0.512850 5 6 0 0.605359 -2.033649 0.525261 6 6 0 -0.099128 -1.331168 1.558992 7 1 0 -0.837562 0.570662 2.221543 8 1 0 0.579750 -3.119223 0.516122 9 1 0 -0.621788 -1.914453 2.317205 10 6 0 0.896621 2.146503 0.967240 11 1 0 0.364125 2.673038 1.745885 12 1 0 1.584980 2.778572 0.425483 13 6 0 2.346400 0.706402 -1.181220 14 1 0 2.620714 1.749680 -1.114423 15 1 0 2.871158 0.180619 -1.965837 16 1 0 1.498953 -1.815131 -1.415716 17 8 0 -0.747763 -0.804600 -1.272576 18 16 0 -1.628204 -0.012147 -0.450384 19 8 0 -2.117737 1.317381 -0.548884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2958443 1.0729151 0.9183010 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.427419355756 0.055046670133 2.829077216510 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.347688342628 1.596395237219 1.317822617826 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.730457275466 0.232756942964 -0.712949479981 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 2.150550701611 -2.495269744536 -0.969145264303 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.143963385907 -3.843039232708 0.992599748802 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 -0.187324494083 -2.515542707063 2.946068328362 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.582763644164 1.078394286564 4.198108324124 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 1.095568975481 -5.894476562520 0.975328634605 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 -1.175009085109 -3.617792683420 4.378883607804 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.694368902257 4.056302272792 1.827819071980 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 H11 Shell 11 S 6 bf 32 - 32 0.688097209181 5.051309910834 3.299244725543 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 33 - 33 2.995178808802 5.250739361200 0.804046106694 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 C13 Shell 13 SP 6 bf 34 - 37 4.434053575935 1.334906190969 -2.232181652020 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 H14 Shell 14 S 6 bf 38 - 38 4.952431832247 3.306415717051 -2.105954087953 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 H15 Shell 15 S 6 bf 39 - 39 5.425701812315 0.341320496375 -3.714892712254 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 40 - 40 2.832611266636 -3.430101073189 -2.675316137394 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 O17 Shell 17 SP 6 bf 41 - 44 -1.413067241683 -1.520473008592 -2.404819189157 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 S18 Shell 18 SPD 6 bf 45 - 53 -3.076859973349 -0.022954739754 -0.851101726172 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O19 Shell 19 SP 6 bf 54 - 57 -4.001943709016 2.489489584162 -1.037241356528 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 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 348.0758988668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.637233027629E-02 A.U. after 20 cycles NFock= 19 Conv=0.96D-08 -V/T= 1.0002 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=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.57D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.76D-04 Max=4.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.97D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.11D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.87D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.19D-07 Max=4.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.13D-07 Max=8.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.33D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.75D-09 Max=3.56D-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 -- -1.17318 -1.10745 -1.08148 -1.01484 -0.99123 Alpha occ. eigenvalues -- -0.90193 -0.84433 -0.76992 -0.74014 -0.71804 Alpha occ. eigenvalues -- -0.63242 -0.60675 -0.59722 -0.58011 -0.54145 Alpha occ. eigenvalues -- -0.53801 -0.52756 -0.52302 -0.50946 -0.49000 Alpha occ. eigenvalues -- -0.47341 -0.45270 -0.43945 -0.43300 -0.42719 Alpha occ. eigenvalues -- -0.40202 -0.37675 -0.34593 -0.31326 Alpha virt. eigenvalues -- -0.03202 -0.01043 0.02388 0.03017 0.04240 Alpha virt. eigenvalues -- 0.08757 0.10755 0.13678 0.13819 0.15220 Alpha virt. eigenvalues -- 0.16472 0.17932 0.19108 0.19670 0.20723 Alpha virt. eigenvalues -- 0.21211 0.21413 0.21598 0.21963 0.22392 Alpha virt. eigenvalues -- 0.22626 0.22717 0.23756 0.29166 0.30078 Alpha virt. eigenvalues -- 0.30560 0.31350 0.34212 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17318 -1.10745 -1.08148 -1.01484 -0.99123 1 1 C 1S 0.11142 -0.24060 -0.24147 0.16142 -0.34870 2 1PX -0.00011 -0.05829 -0.05721 -0.02993 -0.03214 3 1PY -0.00795 0.05926 0.02203 -0.18167 -0.05402 4 1PZ -0.04613 0.05120 0.03741 0.02988 0.00135 5 2 C 1S 0.10081 -0.24448 -0.28650 -0.28634 -0.32797 6 1PX -0.02718 0.00030 -0.00485 -0.09595 0.08998 7 1PY -0.02629 0.06463 0.03162 -0.13614 -0.11204 8 1PZ -0.01061 0.01468 0.00503 0.07169 -0.14240 9 3 C 1S 0.07483 -0.26309 -0.27019 -0.33300 0.28430 10 1PX -0.03144 0.04164 0.01468 -0.07726 0.09638 11 1PY -0.00500 0.03333 0.00252 -0.14957 -0.11802 12 1PZ 0.01514 -0.03381 -0.03628 0.04611 -0.14366 13 4 C 1S 0.06232 -0.26577 -0.21284 0.08878 0.38749 14 1PX -0.02178 0.04138 -0.00434 -0.07806 0.02967 15 1PY 0.02142 -0.04147 -0.03737 -0.12677 0.02435 16 1PZ 0.02081 -0.07102 -0.06417 0.10027 0.00451 17 5 C 1S 0.06025 -0.25478 -0.19825 0.33720 0.19607 18 1PX -0.00990 0.01169 -0.00565 -0.04751 0.06912 19 1PY 0.03372 -0.10075 -0.07632 0.05642 0.02421 20 1PZ -0.00260 0.01425 -0.00024 0.04571 -0.11617 21 6 C 1S 0.07891 -0.25900 -0.21570 0.38767 -0.12633 22 1PX 0.00026 -0.03277 -0.03311 0.02009 0.04454 23 1PY 0.02984 -0.05128 -0.05238 0.00099 -0.12384 24 1PZ -0.02944 0.07425 0.04578 -0.05916 -0.05352 25 7 H 1S 0.03772 -0.06667 -0.08292 0.04526 -0.16491 26 8 H 1S 0.01417 -0.07336 -0.05716 0.12735 0.07816 27 9 H 1S 0.02094 -0.07640 -0.06521 0.15174 -0.05409 28 10 C 1S 0.03541 -0.09839 -0.15307 -0.31002 -0.33793 29 1PX -0.00915 0.00518 0.00863 -0.01210 0.04632 30 1PY -0.02441 0.06199 0.07907 0.09131 0.10614 31 1PZ -0.00657 0.01387 0.01747 0.04969 -0.01350 32 11 H 1S 0.01252 -0.03084 -0.05213 -0.10220 -0.14849 33 12 H 1S 0.01030 -0.03433 -0.05522 -0.14029 -0.10544 34 13 C 1S 0.02111 -0.11231 -0.14257 -0.35572 0.28589 35 1PX -0.01410 0.04696 0.04954 0.08037 -0.05237 36 1PY -0.00566 0.03095 0.02884 0.02088 -0.08830 37 1PZ 0.00990 -0.04154 -0.05003 -0.08050 0.02906 38 14 H 1S 0.00736 -0.03769 -0.05289 -0.15372 0.08097 39 15 H 1S 0.00580 -0.03760 -0.04706 -0.12326 0.13215 40 16 H 1S 0.01478 -0.08218 -0.06653 0.01286 0.17575 41 17 O 1S 0.41014 -0.34126 0.52009 -0.06794 0.01985 42 1PX -0.13050 0.01794 -0.13478 0.01865 0.03949 43 1PY 0.15484 -0.03016 0.09053 -0.02605 -0.01069 44 1PZ 0.12891 -0.09087 0.08272 0.00894 0.00183 45 18 S 1S 0.62346 0.06709 0.08972 0.00595 -0.00807 46 1PX 0.07958 -0.20182 0.15622 -0.01822 -0.02866 47 1PY 0.12583 0.28777 -0.25768 0.01342 0.02159 48 1PZ -0.14469 0.02811 -0.16193 0.04257 -0.03798 49 1D 0 -0.03707 -0.02598 0.01623 -0.00224 -0.00807 50 1D+1 -0.03122 0.01835 -0.03980 0.00733 -0.00232 51 1D-1 0.02720 -0.02159 0.03740 -0.00624 -0.00362 52 1D+2 -0.04112 -0.04108 0.02249 -0.00358 -0.00523 53 1D-2 -0.07750 -0.01243 -0.01575 -0.00077 -0.00663 54 19 O 1S 0.45429 0.47097 -0.32341 0.04071 0.07467 55 1PX 0.10904 0.04347 -0.02405 -0.00018 -0.00197 56 1PY -0.23804 -0.15426 0.07546 -0.01090 -0.01661 57 1PZ -0.00177 0.01331 -0.03163 0.00756 -0.01038 6 7 8 9 10 O O O O O Eigenvalues -- -0.90193 -0.84433 -0.76992 -0.74014 -0.71804 1 1 C 1S 0.27337 -0.23181 0.27478 0.02171 -0.13814 2 1PX -0.05494 -0.04458 -0.13357 -0.03791 -0.09793 3 1PY -0.16598 -0.12675 0.06012 0.10262 -0.23684 4 1PZ 0.06577 0.06739 0.15680 -0.08075 0.07470 5 2 C 1S -0.14334 -0.14443 -0.22590 0.01351 -0.19663 6 1PX -0.02620 0.09822 -0.16772 -0.07610 0.12267 7 1PY -0.17284 0.25254 0.12688 -0.01002 0.08300 8 1PZ -0.02551 -0.00042 0.23029 0.02423 -0.11182 9 3 C 1S 0.13187 -0.15382 -0.23064 -0.08511 0.18594 10 1PX 0.13319 0.15488 0.13185 0.02964 -0.02258 11 1PY 0.11157 0.16578 -0.17461 0.04800 -0.18176 12 1PZ -0.11731 -0.09917 -0.21943 -0.00762 -0.04919 13 4 C 1S -0.31227 -0.19545 0.26739 -0.02103 0.13860 14 1PX 0.05703 -0.04197 0.05864 0.00152 0.10581 15 1PY 0.14715 -0.14174 -0.12916 -0.10699 0.21667 16 1PZ -0.07473 0.05493 -0.14971 0.07474 -0.10502 17 5 C 1S -0.27991 0.29885 -0.08952 0.12047 -0.23136 18 1PX -0.10063 -0.10541 0.10124 0.03420 -0.03095 19 1PY 0.01660 -0.09482 -0.00282 -0.05607 0.12873 20 1PZ 0.18087 0.16409 -0.19638 -0.05197 0.06367 21 6 C 1S 0.28146 0.28546 -0.08122 -0.13407 0.20231 22 1PX -0.09149 0.02035 -0.08949 0.02135 -0.11083 23 1PY 0.14400 -0.23502 0.18813 -0.01206 0.00304 24 1PZ 0.10095 -0.01538 0.08847 -0.08832 0.12456 25 7 H 1S 0.11666 -0.09804 0.24922 0.02232 -0.07080 26 8 H 1S -0.13490 0.18955 -0.03957 0.08756 -0.18439 27 9 H 1S 0.14611 0.19010 -0.03510 -0.10107 0.17811 28 10 C 1S -0.32891 0.31417 0.18064 -0.05330 0.24026 29 1PX 0.01377 0.04770 -0.05863 -0.02752 0.06674 30 1PY 0.03543 0.08358 0.13388 -0.02310 0.20905 31 1PZ -0.00053 -0.01780 0.11274 0.00239 -0.00058 32 11 H 1S -0.14520 0.14750 0.18751 -0.02374 0.15754 33 12 H 1S -0.12909 0.20172 0.08297 -0.04005 0.20299 34 13 C 1S 0.36674 0.27445 0.17659 0.10533 -0.22994 35 1PX -0.02001 0.05252 0.11440 0.05530 -0.13213 36 1PY -0.01794 0.07951 -0.03514 0.04444 -0.14197 37 1PZ 0.01483 -0.02553 -0.14438 -0.04303 0.09345 38 14 H 1S 0.15153 0.18415 0.08192 0.07969 -0.19740 39 15 H 1S 0.16182 0.12990 0.18711 0.07180 -0.14976 40 16 H 1S -0.13157 -0.08209 0.24353 -0.02036 0.07578 41 17 O 1S -0.03612 0.03904 0.06677 -0.47832 -0.18321 42 1PX -0.03782 -0.06202 0.04896 -0.18528 -0.04398 43 1PY 0.02205 -0.00802 -0.04140 0.13787 0.07179 44 1PZ -0.00407 -0.02054 -0.01257 0.17166 0.06342 45 18 S 1S 0.03134 -0.01094 -0.01601 0.48346 0.18922 46 1PX 0.00745 -0.04129 -0.00262 0.00065 -0.02165 47 1PY -0.01490 -0.01928 0.00174 -0.04588 -0.01876 48 1PZ 0.02920 -0.05278 0.03725 0.06652 0.00095 49 1D 0 0.00631 -0.00043 0.00130 0.00689 0.00056 50 1D+1 0.00145 -0.00654 0.00271 0.00484 -0.00106 51 1D-1 0.00088 0.00438 -0.00033 0.00143 -0.00516 52 1D+2 0.00224 -0.00770 -0.00143 0.00737 0.00341 53 1D-2 0.00207 -0.00751 -0.00003 0.01163 0.00063 54 19 O 1S -0.03755 0.03408 0.02091 -0.47729 -0.17634 55 1PX -0.00021 -0.01501 -0.00305 0.09000 0.02656 56 1PY -0.00256 -0.00389 0.00941 -0.23358 -0.10784 57 1PZ 0.00688 -0.01539 0.01693 0.03672 0.00009 11 12 13 14 15 O O O O O Eigenvalues -- -0.63242 -0.60675 -0.59722 -0.58011 -0.54145 1 1 C 1S -0.01594 0.07334 0.17514 -0.03482 -0.00487 2 1PX 0.12490 -0.17119 -0.14531 -0.21055 -0.03976 3 1PY 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0.00000 0.04716 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.09419 52 1D+2 0.00000 0.10094 53 1D-2 0.00000 0.00000 0.18507 54 19 O 1S 0.00000 0.00000 0.00000 1.87343 55 1PX 0.00000 0.00000 0.00000 0.00000 1.56146 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.49051 57 1PZ 0.00000 1.67969 Gross orbital populations: 1 1 1 C 1S 1.11886 2 1PX 1.07125 3 1PY 1.01506 4 1PZ 1.08529 5 2 C 1S 1.08662 6 1PX 0.95623 7 1PY 0.95186 8 1PZ 0.95581 9 3 C 1S 1.09587 10 1PX 0.96864 11 1PY 0.96216 12 1PZ 0.96392 13 4 C 1S 1.12229 14 1PX 0.87806 15 1PY 0.96730 16 1PZ 0.99671 17 5 C 1S 1.10365 18 1PX 1.08661 19 1PY 1.07795 20 1PZ 1.01272 21 6 C 1S 1.10945 22 1PX 0.96213 23 1PY 0.98702 24 1PZ 0.98426 25 7 H 1S 0.83494 26 8 H 1S 0.83884 27 9 H 1S 0.86029 28 10 C 1S 1.12317 29 1PX 1.09015 30 1PY 1.03433 31 1PZ 1.09944 32 11 H 1S 0.83969 33 12 H 1S 0.84032 34 13 C 1S 1.12368 35 1PX 1.03293 36 1PY 1.12538 37 1PZ 1.05178 38 14 H 1S 0.84061 39 15 H 1S 0.84228 40 16 H 1S 0.85300 41 17 O 1S 1.88363 42 1PX 1.52404 43 1PY 1.56132 44 1PZ 1.63886 45 18 S 1S 1.88891 46 1PX 0.78637 47 1PY 0.80372 48 1PZ 0.86303 49 1D 0 0.06711 50 1D+1 0.04716 51 1D-1 0.09419 52 1D+2 0.10094 53 1D-2 0.18507 54 19 O 1S 1.87343 55 1PX 1.56146 56 1PY 1.49051 57 1PZ 1.67969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290469 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.950522 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.990593 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.964350 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.280932 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.042870 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.834935 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838842 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860294 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.347095 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839685 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840318 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.333776 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840610 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842278 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852999 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.607846 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.836494 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.605093 Mulliken charges: 1 1 C -0.290469 2 C 0.049478 3 C 0.009407 4 C 0.035650 5 C -0.280932 6 C -0.042870 7 H 0.165065 8 H 0.161158 9 H 0.139706 10 C -0.347095 11 H 0.160315 12 H 0.159682 13 C -0.333776 14 H 0.159390 15 H 0.157722 16 H 0.147001 17 O -0.607846 18 S 1.163506 19 O -0.605093 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.125405 2 C 0.049478 3 C 0.009407 4 C 0.182652 5 C -0.119773 6 C 0.096836 10 C -0.027098 13 C -0.016664 17 O -0.607846 18 S 1.163506 19 O -0.605093 APT charges: 1 1 C -0.290469 2 C 0.049478 3 C 0.009407 4 C 0.035650 5 C -0.280932 6 C -0.042870 7 H 0.165065 8 H 0.161158 9 H 0.139706 10 C -0.347095 11 H 0.160315 12 H 0.159682 13 C -0.333776 14 H 0.159390 15 H 0.157722 16 H 0.147001 17 O -0.607846 18 S 1.163506 19 O -0.605093 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.125405 2 C 0.049478 3 C 0.009407 4 C 0.182652 5 C -0.119773 6 C 0.096836 10 C -0.027098 13 C -0.016664 17 O -0.607846 18 S 1.163506 19 O -0.605093 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6017 Y= -0.8887 Z= 1.6183 Tot= 1.9418 N-N= 3.480758988668D+02 E-N=-6.244960478481D+02 KE=-3.453844633505D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173178 -0.922248 2 O -1.107453 -1.002240 3 O -1.081485 -0.970027 4 O -1.014844 -1.024315 5 O -0.991234 -1.005935 6 O -0.901933 -0.912532 7 O -0.844331 -0.860216 8 O -0.769924 -0.777624 9 O -0.740137 -0.629914 10 O -0.718041 -0.716053 11 O -0.632417 -0.629668 12 O -0.606747 -0.580722 13 O -0.597222 -0.615902 14 O -0.580114 -0.477898 15 O -0.541450 -0.389298 16 O -0.538013 -0.434626 17 O -0.527562 -0.522233 18 O -0.523024 -0.457169 19 O -0.509463 -0.530435 20 O -0.490000 -0.486808 21 O -0.473406 -0.399866 22 O -0.452701 -0.443606 23 O -0.439447 -0.369706 24 O -0.433003 -0.340337 25 O -0.427188 -0.391294 26 O -0.402017 -0.395673 27 O -0.376753 -0.363797 28 O -0.345931 -0.273488 29 O -0.313258 -0.345595 30 V -0.032016 -0.286695 31 V -0.010428 -0.172625 32 V 0.023879 -0.099033 33 V 0.030174 -0.277635 34 V 0.042400 -0.254773 35 V 0.087566 -0.234986 36 V 0.107551 -0.036840 37 V 0.136777 -0.220929 38 V 0.138194 -0.223391 39 V 0.152203 -0.239950 40 V 0.164716 -0.191034 41 V 0.179322 -0.210062 42 V 0.191081 -0.240310 43 V 0.196698 -0.219093 44 V 0.207232 -0.198346 45 V 0.212108 -0.239046 46 V 0.214132 -0.222920 47 V 0.215983 -0.233214 48 V 0.219629 -0.229508 49 V 0.223917 -0.240840 50 V 0.226265 -0.233496 51 V 0.227166 -0.244183 52 V 0.237561 -0.249227 53 V 0.291659 -0.063830 54 V 0.300785 -0.127100 55 V 0.305604 -0.101693 56 V 0.313496 -0.108165 57 V 0.342118 -0.047639 Total kinetic energy from orbitals=-3.453844633505D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 65.082 -17.129 119.509 -26.360 4.635 69.116 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 -0.005314799 -0.000157668 0.007402110 2 6 -0.000004173 0.000005016 -0.000005955 3 6 0.000004652 0.000001169 0.000001348 4 6 -0.009401472 0.002568722 0.003758820 5 6 0.000000981 0.000005126 0.000012391 6 6 0.000005197 -0.000004851 -0.000000829 7 1 -0.000001504 0.000007089 -0.000003499 8 1 -0.000001779 -0.000002759 -0.000002740 9 1 -0.000002665 -0.000004602 0.000000657 10 6 0.000003645 -0.000001022 0.000010908 11 1 -0.000003708 0.000001100 -0.000003349 12 1 0.000000685 -0.000002169 -0.000002515 13 6 -0.000003555 0.000000233 0.000002144 14 1 0.000000144 0.000000561 -0.000002516 15 1 -0.000003130 -0.000000852 -0.000000607 16 1 0.000010319 -0.000005465 0.000013048 17 8 0.009396037 -0.002566929 -0.003784062 18 16 0.005329565 0.000111881 -0.007401228 19 8 -0.000014439 0.000045419 0.000005873 ------------------------------------------------------------------- Cartesian Forces: Max 0.009401472 RMS 0.002597468 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024572849 RMS 0.004143277 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00732 0.00138 0.00469 0.01029 0.01192 Eigenvalues --- 0.01680 0.01793 0.01922 0.02004 0.02106 Eigenvalues --- 0.02259 0.02778 0.03071 0.03761 0.04439 Eigenvalues --- 0.04502 0.06398 0.07891 0.08134 0.08543 Eigenvalues --- 0.08597 0.10190 0.10505 0.10697 0.10814 Eigenvalues --- 0.10949 0.13569 0.14023 0.14950 0.15475 Eigenvalues --- 0.17926 0.18185 0.26044 0.26383 0.26850 Eigenvalues --- 0.26894 0.27298 0.27930 0.27977 0.28049 Eigenvalues --- 0.34077 0.37193 0.37613 0.39555 0.46387 Eigenvalues --- 0.50335 0.59071 0.61339 0.73168 0.75539 Eigenvalues --- 0.77327 Eigenvectors required to have negative eigenvalues: R10 D27 D1 D5 D17 1 0.74179 -0.23203 -0.22909 0.22077 0.20697 D2 D20 D6 D28 D40 1 -0.20654 0.18513 0.18237 -0.17913 0.11293 RFO step: Lambda0=9.903342385D-03 Lambda=-4.03263289D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.06143782 RMS(Int)= 0.00860816 Iteration 2 RMS(Cart)= 0.01175581 RMS(Int)= 0.00071719 Iteration 3 RMS(Cart)= 0.00003423 RMS(Int)= 0.00071686 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00071686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79475 0.00066 0.00000 0.00037 0.00041 2.79517 R2 2.58443 -0.00021 0.00000 0.01864 0.01869 2.60312 R3 2.06308 -0.00001 0.00000 -0.00225 -0.00225 2.06083 R4 2.80991 0.00166 0.00000 0.00033 0.00034 2.81025 R5 2.53603 0.00000 0.00000 -0.00116 -0.00116 2.53486 R6 2.80072 0.00079 0.00000 0.00813 0.00809 2.80881 R7 2.53477 0.00001 0.00000 -0.00169 -0.00169 2.53307 R8 2.58421 0.00135 0.00000 0.02563 0.02556 2.60977 R9 2.06159 -0.00002 0.00000 -0.00108 -0.00108 2.06050 R10 3.96368 0.01787 0.00000 -0.27181 -0.27181 3.69187 R11 2.71120 0.00115 0.00000 -0.02437 -0.02438 2.68683 R12 2.05208 0.00000 0.00000 -0.00162 -0.00162 2.05046 R13 2.05996 0.00000 0.00000 0.00033 0.00033 2.06029 R14 2.04150 0.00000 0.00000 -0.00054 -0.00054 2.04095 R15 2.04130 0.00000 0.00000 -0.00083 -0.00083 2.04047 R16 2.04242 0.00000 0.00000 0.00099 0.00099 2.04342 R17 2.04182 0.00000 0.00000 0.00016 0.00016 2.04198 R18 2.72485 -0.00106 0.00000 0.02710 0.02710 2.75195 R19 2.68380 -0.00005 0.00000 0.00598 0.00598 2.68978 A1 2.11068 -0.00107 0.00000 -0.02012 -0.02275 2.08792 A2 2.02746 0.00060 0.00000 0.00262 0.00216 2.02962 A3 2.11222 0.00070 0.00000 -0.00331 -0.00371 2.10851 A4 2.02164 0.00090 0.00000 -0.00864 -0.01016 2.01148 A5 2.10952 -0.00049 0.00000 0.00682 0.00757 2.11710 A6 2.15172 -0.00045 0.00000 0.00173 0.00249 2.15421 A7 2.02296 0.00105 0.00000 -0.00628 -0.00789 2.01507 A8 2.15663 -0.00060 0.00000 0.00563 0.00643 2.16305 A9 2.10350 -0.00048 0.00000 0.00061 0.00141 2.10491 A10 2.11673 -0.00298 0.00000 -0.02764 -0.03117 2.08556 A11 2.03631 0.00156 0.00000 0.01019 0.00979 2.04610 A12 1.55054 0.00525 0.00000 0.07542 0.07639 1.62693 A13 2.11838 0.00091 0.00000 0.00340 0.00301 2.12139 A14 1.62385 0.00641 0.00000 0.03925 0.04052 1.66436 A15 1.68022 -0.00892 0.00000 -0.03056 -0.03107 1.64915 A16 2.07472 0.00207 0.00000 -0.00989 -0.01177 2.06295 A17 2.12254 -0.00132 0.00000 -0.00867 -0.00793 2.11461 A18 2.07598 -0.00042 0.00000 0.01461 0.01533 2.09131 A19 2.09441 0.00037 0.00000 -0.00384 -0.00549 2.08892 A20 2.11667 -0.00001 0.00000 -0.00737 -0.00659 2.11007 A21 2.06530 -0.00016 0.00000 0.00960 0.01037 2.07568 A22 2.15355 0.00000 0.00000 -0.00112 -0.00112 2.15243 A23 2.15775 0.00000 0.00000 0.00058 0.00058 2.15834 A24 1.97186 0.00000 0.00000 0.00053 0.00053 1.97239 A25 2.15706 0.00000 0.00000 -0.00214 -0.00214 2.15492 A26 2.15324 0.00000 0.00000 0.00162 0.00162 2.15486 A27 1.97288 0.00000 0.00000 0.00053 0.00053 1.97341 A28 2.06872 0.02457 0.00000 0.03615 0.03615 2.10487 A29 2.32596 0.00001 0.00000 -0.02664 -0.02664 2.29932 D1 0.37050 -0.00209 0.00000 0.10686 0.10660 0.47710 D2 -2.74548 -0.00049 0.00000 0.11064 0.11050 -2.63498 D3 -3.04087 -0.00102 0.00000 0.02292 0.02281 -3.01805 D4 0.12633 0.00058 0.00000 0.02670 0.02672 0.15305 D5 -0.38494 0.00186 0.00000 -0.09625 -0.09593 -0.48087 D6 2.88383 0.00003 0.00000 -0.08192 -0.08172 2.80211 D7 3.03954 0.00078 0.00000 -0.00896 -0.00901 3.03053 D8 0.02513 -0.00105 0.00000 0.00537 0.00520 0.03032 D9 0.00242 0.00170 0.00000 -0.00367 -0.00355 -0.00113 D10 -3.12432 0.00348 0.00000 -0.00026 -0.00006 -3.12438 D11 3.11772 0.00005 0.00000 -0.00747 -0.00747 3.11025 D12 -0.00902 0.00183 0.00000 -0.00406 -0.00398 -0.01300 D13 -0.03039 -0.00085 0.00000 -0.00037 -0.00047 -0.03086 D14 3.11955 -0.00085 0.00000 0.00048 0.00039 3.11994 D15 3.13878 0.00085 0.00000 0.00385 0.00394 -3.14046 D16 0.00553 0.00086 0.00000 0.00470 0.00480 0.01033 D17 -0.37946 -0.00046 0.00000 -0.11475 -0.11389 -0.49335 D18 2.92419 0.00292 0.00000 -0.01918 -0.01884 2.90534 D19 1.24110 0.01021 0.00000 -0.02330 -0.02391 1.21719 D20 2.74776 -0.00218 0.00000 -0.11800 -0.11720 2.63056 D21 -0.23177 0.00119 0.00000 -0.02243 -0.02215 -0.25393 D22 -1.91486 0.00848 0.00000 -0.02655 -0.02722 -1.94208 D23 0.00404 -0.00093 0.00000 0.00133 0.00127 0.00531 D24 -3.13368 -0.00093 0.00000 -0.00136 -0.00142 -3.13510 D25 -3.12205 0.00092 0.00000 0.00494 0.00500 -3.11704 D26 0.02343 0.00092 0.00000 0.00225 0.00231 0.02573 D27 0.39118 0.00033 0.00000 0.13344 0.13268 0.52386 D28 -2.90315 0.00282 0.00000 0.10467 0.10408 -2.79907 D29 -2.92010 -0.00317 0.00000 0.03381 0.03384 -2.88625 D30 0.06876 -0.00068 0.00000 0.00504 0.00524 0.07400 D31 -1.18814 -0.00955 0.00000 0.02283 0.02311 -1.16503 D32 1.80072 -0.00706 0.00000 -0.00595 -0.00549 1.79523 D33 -1.03112 0.00208 0.00000 0.10060 0.09947 -0.93165 D34 1.08532 -0.00059 0.00000 0.07702 0.07804 1.16337 D35 -3.06807 0.00021 0.00000 0.08284 0.08294 -2.98513 D36 -0.00256 -0.00114 0.00000 -0.02720 -0.02733 -0.02990 D37 3.01556 0.00065 0.00000 -0.04230 -0.04246 2.97310 D38 -2.99554 -0.00348 0.00000 0.00279 0.00290 -2.99265 D39 0.02258 -0.00169 0.00000 -0.01231 -0.01223 0.01035 D40 1.95182 0.00000 0.00000 -0.12984 -0.12984 1.82198 Item Value Threshold Converged? Maximum Force 0.024573 0.000450 NO RMS Force 0.004143 0.000300 NO Maximum Displacement 0.227224 0.001800 NO RMS Displacement 0.062678 0.001200 NO Predicted change in Energy= 3.358469D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681977 -0.080744 -0.032154 2 6 0 -1.644602 -0.900678 -0.799563 3 6 0 -2.360507 -0.184936 -1.888932 4 6 0 -2.008168 1.250076 -2.049744 5 6 0 -1.576128 1.971044 -0.953936 6 6 0 -0.877108 1.278848 0.072597 7 1 0 -0.061653 -0.613237 0.689605 8 1 0 -1.611773 3.055485 -0.945828 9 1 0 -0.393306 1.854716 0.861887 10 6 0 -1.864513 -2.187651 -0.491875 11 1 0 -1.344322 -2.705581 0.300341 12 1 0 -2.571649 -2.815323 -1.013304 13 6 0 -3.282273 -0.753905 -2.678499 14 1 0 -3.589732 -1.786623 -2.587742 15 1 0 -3.793778 -0.228023 -3.471869 16 1 0 -2.334143 1.744323 -2.965369 17 8 0 -0.218080 0.848795 -2.721539 18 16 0 0.679050 -0.017357 -1.969435 19 8 0 1.076448 -1.369889 -2.166209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479140 0.000000 3 C 2.505184 1.487121 0.000000 4 C 2.756907 2.514135 1.486359 0.000000 5 C 2.420542 2.876683 2.477442 1.381032 0.000000 6 C 1.377512 2.469827 2.861946 2.405090 1.421807 7 H 1.090543 2.192252 3.480951 3.842510 3.416631 8 H 3.396359 3.959002 3.456932 2.152966 1.085057 9 H 2.151429 3.452297 3.949312 3.383927 2.170211 10 C 2.459429 1.341393 2.491715 3.776978 4.194212 11 H 2.727457 2.134862 3.489871 4.648743 4.847450 12 H 3.465752 2.137982 2.780331 4.233106 4.889161 13 C 3.770653 2.496779 1.340445 2.456545 3.648341 14 H 4.230378 2.786757 2.136523 3.465880 4.565522 15 H 4.640758 3.494658 2.135839 2.719488 4.011714 16 H 3.829396 3.487436 2.209401 1.090370 2.161446 17 O 2.883060 2.964728 2.520283 1.953651 2.495628 18 S 2.368432 2.747401 3.045237 2.972201 3.173453 19 O 3.050925 3.080908 3.646047 4.048783 4.434817 6 7 8 9 10 6 C 0.000000 7 H 2.150733 0.000000 8 H 2.175629 4.305465 0.000000 9 H 1.090260 2.496090 2.488844 0.000000 10 C 3.648317 2.669266 5.268817 4.509751 0.000000 11 H 4.018188 2.484888 5.900369 4.692129 1.080026 12 H 4.562114 3.748220 5.949143 5.483683 1.079769 13 C 4.181558 4.662220 4.506015 5.261688 2.974389 14 H 4.881890 4.956327 5.482173 5.947809 2.744059 15 H 4.831238 5.603124 4.682249 5.889181 4.054943 16 H 3.401301 4.907252 2.513863 4.292659 4.668955 17 O 2.902837 3.714554 3.156741 3.726061 4.111222 18 S 2.876051 2.823863 3.967115 3.559633 3.655553 19 O 3.980508 3.165987 5.319756 4.661290 3.481577 11 12 13 14 15 11 H 0.000000 12 H 1.801121 0.000000 13 C 4.054402 2.743593 0.000000 14 H 3.771919 2.138591 1.081330 0.000000 15 H 5.134948 3.772567 1.080567 1.803482 0.000000 16 H 5.607696 4.965615 2.687450 3.766522 2.505440 17 O 4.799351 4.677939 3.458291 4.281514 3.808956 18 S 4.058628 4.394296 4.091131 4.662092 4.723121 19 O 3.705141 4.089875 4.431740 4.703679 5.169884 16 17 18 19 16 H 0.000000 17 O 2.310659 0.000000 18 S 3.629701 1.456270 0.000000 19 O 4.687121 2.628070 1.423372 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215454 0.059520 1.483770 2 6 0 0.784730 0.798989 0.683349 3 6 0 1.402312 0.028728 -0.428775 4 6 0 0.928208 -1.372279 -0.575969 5 6 0 0.475723 -2.057180 0.534624 6 6 0 -0.129094 -1.311667 1.583405 7 1 0 -0.765277 0.639915 2.225472 8 1 0 0.422536 -3.140902 0.542750 9 1 0 -0.631581 -1.847206 2.389241 10 6 0 1.119744 2.063078 0.981976 11 1 0 0.670842 2.620629 1.790729 12 1 0 1.857979 2.631486 0.436246 13 6 0 2.340462 0.521466 -1.249676 14 1 0 2.734495 1.525333 -1.170527 15 1 0 2.780020 -0.043295 -2.059280 16 1 0 1.181434 -1.890093 -1.501524 17 8 0 -0.844585 -0.824406 -1.187355 18 16 0 -1.641726 0.111179 -0.406349 19 8 0 -1.933242 1.492073 -0.591114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2872119 1.0914001 0.9326083 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 349.0567712011 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\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999079 0.004302 -0.012845 0.040726 Ang= 4.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.943169053295E-02 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 1.0003 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 -0.002424633 -0.002717131 0.003743206 2 6 0.000323548 0.000086545 -0.000494900 3 6 -0.000036861 -0.001016740 -0.001119189 4 6 -0.006255605 -0.000338743 0.001070120 5 6 0.003033227 0.001763643 0.002755284 6 6 -0.000109447 0.002599896 -0.001912281 7 1 0.000148498 0.000020781 -0.000168044 8 1 0.000044244 -0.000024487 0.000286239 9 1 -0.000138099 0.000061733 -0.000055654 10 6 0.000168906 -0.000011553 -0.000256661 11 1 -0.000022257 0.000024165 -0.000013797 12 1 0.000038994 0.000004679 -0.000003482 13 6 0.000175246 0.000042872 0.000080836 14 1 0.000021528 -0.000004299 -0.000005692 15 1 0.000004883 -0.000002000 0.000001008 16 1 -0.000840644 0.000388367 -0.000081866 17 8 0.003315646 -0.000304634 -0.004362879 18 16 0.002506042 -0.000554465 0.000316751 19 8 0.000046785 -0.000018631 0.000221000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006255605 RMS 0.001559713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006872775 RMS 0.001167571 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.01969 0.00146 0.00607 0.01043 0.01279 Eigenvalues --- 0.01685 0.01792 0.01923 0.02004 0.02126 Eigenvalues --- 0.02272 0.02776 0.03069 0.03789 0.04439 Eigenvalues --- 0.04503 0.06391 0.07885 0.08134 0.08543 Eigenvalues --- 0.08596 0.10180 0.10487 0.10694 0.10811 Eigenvalues --- 0.10933 0.13535 0.14016 0.14950 0.15460 Eigenvalues --- 0.17922 0.18158 0.26044 0.26383 0.26850 Eigenvalues --- 0.26894 0.27294 0.27930 0.27972 0.28048 Eigenvalues --- 0.34132 0.37163 0.37583 0.39556 0.46384 Eigenvalues --- 0.50338 0.59009 0.61321 0.73169 0.75539 Eigenvalues --- 0.77328 Eigenvectors required to have negative eigenvalues: R10 D1 D27 D5 D2 1 -0.75622 0.22038 0.21746 -0.21343 0.19516 D17 D6 D28 D20 R18 1 -0.19405 -0.18408 0.17920 -0.17426 0.11235 RFO step: Lambda0=1.703480110D-03 Lambda=-3.46870843D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04178783 RMS(Int)= 0.00085503 Iteration 2 RMS(Cart)= 0.00127254 RMS(Int)= 0.00029857 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00029857 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79517 0.00031 0.00000 0.00195 0.00202 2.79719 R2 2.60312 0.00235 0.00000 0.02479 0.02487 2.62800 R3 2.06083 -0.00004 0.00000 -0.00049 -0.00049 2.06034 R4 2.81025 0.00049 0.00000 -0.00011 -0.00016 2.81009 R5 2.53486 -0.00011 0.00000 -0.00089 -0.00089 2.53397 R6 2.80881 0.00091 0.00000 0.00670 0.00659 2.81540 R7 2.53307 -0.00020 0.00000 -0.00184 -0.00184 2.53123 R8 2.60977 0.00361 0.00000 0.03007 0.03003 2.63980 R9 2.06050 0.00050 0.00000 0.00225 0.00225 2.06275 R10 3.69187 0.00687 0.00000 -0.20141 -0.20141 3.49046 R11 2.68683 -0.00089 0.00000 -0.03084 -0.03078 2.65604 R12 2.05046 -0.00002 0.00000 -0.00230 -0.00230 2.04816 R13 2.06029 -0.00007 0.00000 0.00065 0.00065 2.06094 R14 2.04095 -0.00003 0.00000 -0.00009 -0.00009 2.04087 R15 2.04047 -0.00003 0.00000 -0.00064 -0.00064 2.03983 R16 2.04342 0.00000 0.00000 0.00073 0.00073 2.04415 R17 2.04198 0.00000 0.00000 0.00003 0.00003 2.04201 R18 2.75195 0.00219 0.00000 0.03617 0.03617 2.78812 R19 2.68978 0.00000 0.00000 0.00862 0.00862 2.69841 A1 2.08792 0.00005 0.00000 -0.01093 -0.01178 2.07614 A2 2.02962 0.00012 0.00000 -0.00055 -0.00098 2.02864 A3 2.10851 0.00019 0.00000 -0.00697 -0.00726 2.10125 A4 2.01148 0.00046 0.00000 -0.00669 -0.00719 2.00429 A5 2.11710 -0.00015 0.00000 0.00586 0.00611 2.12320 A6 2.15421 -0.00032 0.00000 0.00099 0.00122 2.15543 A7 2.01507 0.00030 0.00000 -0.00968 -0.01035 2.00472 A8 2.16305 -0.00022 0.00000 0.00688 0.00721 2.17026 A9 2.10491 -0.00008 0.00000 0.00270 0.00303 2.10794 A10 2.08556 -0.00034 0.00000 -0.01629 -0.01800 2.06755 A11 2.04610 -0.00011 0.00000 0.00258 0.00181 2.04791 A12 1.62693 0.00119 0.00000 0.03084 0.03117 1.65810 A13 2.12139 0.00036 0.00000 -0.00569 -0.00643 2.11496 A14 1.66436 0.00068 0.00000 0.03587 0.03624 1.70060 A15 1.64915 -0.00153 0.00000 0.00728 0.00723 1.65638 A16 2.06295 -0.00007 0.00000 -0.01245 -0.01302 2.04993 A17 2.11461 0.00021 0.00000 -0.00386 -0.00359 2.11102 A18 2.09131 0.00001 0.00000 0.01673 0.01702 2.10833 A19 2.08892 0.00047 0.00000 -0.00229 -0.00273 2.08619 A20 2.11007 -0.00005 0.00000 -0.00914 -0.00892 2.10115 A21 2.07568 -0.00031 0.00000 0.01168 0.01189 2.08757 A22 2.15243 -0.00001 0.00000 -0.00101 -0.00101 2.15142 A23 2.15834 0.00001 0.00000 0.00050 0.00050 2.15884 A24 1.97239 0.00000 0.00000 0.00048 0.00048 1.97287 A25 2.15492 -0.00001 0.00000 -0.00200 -0.00200 2.15292 A26 2.15486 0.00001 0.00000 0.00163 0.00163 2.15649 A27 1.97341 0.00001 0.00000 0.00037 0.00037 1.97377 A28 2.10487 0.00340 0.00000 0.01250 0.01250 2.11737 A29 2.29932 0.00055 0.00000 -0.02829 -0.02829 2.27104 D1 0.47710 -0.00130 0.00000 0.03944 0.03924 0.51634 D2 -2.63498 -0.00088 0.00000 0.03376 0.03362 -2.60137 D3 -3.01805 -0.00021 0.00000 -0.01683 -0.01696 -3.03502 D4 0.15305 0.00020 0.00000 -0.02252 -0.02259 0.13046 D5 -0.48087 0.00136 0.00000 -0.05512 -0.05507 -0.53593 D6 2.80211 0.00052 0.00000 -0.05815 -0.05806 2.74405 D7 3.03053 0.00024 0.00000 0.00248 0.00230 3.03283 D8 0.03032 -0.00060 0.00000 -0.00055 -0.00069 0.02963 D9 -0.00113 0.00041 0.00000 0.02818 0.02815 0.02702 D10 -3.12438 0.00091 0.00000 0.03426 0.03429 -3.09009 D11 3.11025 -0.00002 0.00000 0.03409 0.03398 -3.13895 D12 -0.01300 0.00049 0.00000 0.04017 0.04013 0.02713 D13 -0.03086 -0.00021 0.00000 0.00651 0.00648 -0.02437 D14 3.11994 -0.00020 0.00000 0.00976 0.00974 3.12968 D15 -3.14046 0.00023 0.00000 0.00046 0.00049 -3.13997 D16 0.01033 0.00024 0.00000 0.00372 0.00375 0.01408 D17 -0.49335 0.00065 0.00000 -0.08690 -0.08664 -0.58000 D18 2.90534 0.00096 0.00000 -0.00503 -0.00492 2.90042 D19 1.21719 0.00208 0.00000 -0.02976 -0.02988 1.18731 D20 2.63056 0.00016 0.00000 -0.09270 -0.09249 2.53807 D21 -0.25393 0.00047 0.00000 -0.01084 -0.01077 -0.26470 D22 -1.94208 0.00160 0.00000 -0.03556 -0.03573 -1.97781 D23 0.00531 -0.00028 0.00000 -0.00173 -0.00179 0.00352 D24 -3.13510 -0.00026 0.00000 -0.00114 -0.00120 -3.13630 D25 -3.11704 0.00025 0.00000 0.00477 0.00483 -3.11221 D26 0.02573 0.00027 0.00000 0.00536 0.00542 0.03115 D27 0.52386 -0.00076 0.00000 0.07610 0.07577 0.59963 D28 -2.79907 0.00019 0.00000 0.08044 0.08010 -2.71898 D29 -2.88625 -0.00116 0.00000 -0.00825 -0.00807 -2.89432 D30 0.07400 -0.00021 0.00000 -0.00391 -0.00374 0.07026 D31 -1.16503 -0.00248 0.00000 0.02212 0.02223 -1.14279 D32 1.79523 -0.00154 0.00000 0.02647 0.02656 1.82179 D33 -0.93165 -0.00076 0.00000 -0.04799 -0.04812 -0.97978 D34 1.16337 -0.00086 0.00000 -0.05586 -0.05580 1.10757 D35 -2.98513 -0.00063 0.00000 -0.05500 -0.05493 -3.04006 D36 -0.02990 -0.00034 0.00000 -0.00428 -0.00430 -0.03420 D37 2.97310 0.00051 0.00000 -0.00297 -0.00301 2.97009 D38 -2.99265 -0.00129 0.00000 -0.00641 -0.00641 -2.99906 D39 0.01035 -0.00045 0.00000 -0.00510 -0.00513 0.00522 D40 1.82198 -0.00019 0.00000 -0.02171 -0.02171 1.80027 Item Value Threshold Converged? Maximum Force 0.006873 0.000450 NO RMS Force 0.001168 0.000300 NO Maximum Displacement 0.163314 0.001800 NO RMS Displacement 0.042179 0.001200 NO Predicted change in Energy= 7.418018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652953 -0.087302 -0.070795 2 6 0 -1.628849 -0.911019 -0.819214 3 6 0 -2.351120 -0.193158 -1.902853 4 6 0 -1.951310 1.230316 -2.085910 5 6 0 -1.567466 1.963971 -0.960830 6 6 0 -0.882579 1.278305 0.057143 7 1 0 -0.037035 -0.613809 0.658696 8 1 0 -1.643475 3.045061 -0.947724 9 1 0 -0.426214 1.840435 0.872711 10 6 0 -1.849732 -2.196489 -0.508021 11 1 0 -1.323957 -2.713840 0.280818 12 1 0 -2.560433 -2.823938 -1.024144 13 6 0 -3.313026 -0.737633 -2.659469 14 1 0 -3.654156 -1.757704 -2.544587 15 1 0 -3.826541 -0.205250 -3.447207 16 1 0 -2.275361 1.728200 -3.001664 17 8 0 -0.256036 0.842671 -2.708366 18 16 0 0.680412 0.018683 -1.920367 19 8 0 1.061617 -1.348162 -2.079787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480207 0.000000 3 C 2.500283 1.487035 0.000000 4 C 2.735422 2.508747 1.489844 0.000000 5 C 2.415826 2.879130 2.480873 1.396922 0.000000 6 C 1.390675 2.473470 2.857166 2.395237 1.405516 7 H 1.090285 2.192355 3.477566 3.820746 3.407350 8 H 3.400270 3.958194 3.449507 2.164147 1.083838 9 H 2.158190 3.446656 3.942654 3.384021 2.163236 10 C 2.464166 1.340919 2.492043 3.773995 4.194537 11 H 2.733602 2.133822 3.489601 4.642342 4.845916 12 H 3.469370 2.137546 2.781536 4.235015 4.890201 13 C 3.768309 2.500610 1.339471 2.460907 3.637447 14 H 4.232861 2.792070 2.134837 3.469630 4.551201 15 H 4.635270 3.497758 2.135894 2.725889 3.998877 16 H 3.810282 3.485189 2.214666 1.091560 2.172949 17 O 2.824744 2.920434 2.472078 1.847072 2.455819 18 S 2.282545 2.722052 3.038975 2.901968 3.123750 19 O 2.926700 3.003122 3.607231 3.965642 4.374285 6 7 8 9 10 6 C 0.000000 7 H 2.157986 0.000000 8 H 2.170288 4.306804 0.000000 9 H 1.090602 2.494109 2.499366 0.000000 10 C 3.650888 2.674318 5.264003 4.497731 0.000000 11 H 4.022693 2.491804 5.897148 4.679498 1.079981 12 H 4.562101 3.752886 5.940690 5.468942 1.079430 13 C 4.165459 4.664511 4.475070 5.239887 2.982988 14 H 4.864975 4.965187 5.446041 5.919809 2.756098 15 H 4.811269 5.602295 4.645182 5.865897 4.063450 16 H 3.390950 4.888082 2.520332 4.294499 4.669325 17 O 2.868863 3.675106 3.142511 3.721372 4.076503 18 S 2.817824 2.750699 3.937696 3.513501 3.647374 19 O 3.904446 3.040658 5.281998 4.593261 3.415561 11 12 13 14 15 11 H 0.000000 12 H 1.801088 0.000000 13 C 4.062890 2.755603 0.000000 14 H 3.785094 2.155187 1.081717 0.000000 15 H 5.143357 3.785736 1.080584 1.804039 0.000000 16 H 5.604603 4.971299 2.697069 3.776444 2.518511 17 O 4.767017 4.646598 3.441648 4.282055 3.793749 18 S 4.040965 4.403043 4.131081 4.725853 4.763823 19 O 3.623327 4.051116 4.454916 4.756288 5.202900 16 17 18 19 16 H 0.000000 17 O 2.224378 0.000000 18 S 3.581654 1.475410 0.000000 19 O 4.631337 2.632693 1.427935 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.306103 0.147646 1.419232 2 6 0 0.776840 0.808473 0.656635 3 6 0 1.414753 -0.039770 -0.384914 4 6 0 0.837975 -1.406869 -0.519092 5 6 0 0.348911 -2.038522 0.626867 6 6 0 -0.255225 -1.229661 1.604742 7 1 0 -0.858601 0.778093 2.116372 8 1 0 0.285417 -3.119003 0.683741 9 1 0 -0.790266 -1.694834 2.433451 10 6 0 1.156849 2.066942 0.921046 11 1 0 0.691814 2.679252 1.679451 12 1 0 1.948679 2.576708 0.393490 13 6 0 2.448101 0.345788 -1.144993 14 1 0 2.915798 1.317815 -1.064146 15 1 0 2.899036 -0.279807 -1.901927 16 1 0 1.107081 -1.979362 -1.408664 17 8 0 -0.785506 -0.831924 -1.186491 18 16 0 -1.618435 0.136651 -0.448300 19 8 0 -1.819068 1.533243 -0.668022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3100151 1.1115212 0.9410420 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 350.4916064956 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\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999375 0.020235 0.019871 0.021118 Ang= 4.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.900626242196E-02 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0003 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 0.004937040 -0.005481770 -0.004142727 2 6 -0.001466196 -0.000271225 0.000827984 3 6 -0.002238908 -0.001661632 0.000078597 4 6 0.004969873 -0.006182301 -0.009184102 5 6 0.005781862 0.002701838 0.009734748 6 6 -0.003015300 0.009127876 -0.002297417 7 1 -0.000462973 -0.000162055 0.000804572 8 1 -0.000448846 0.000057931 0.000328474 9 1 -0.000562272 -0.000046566 0.000286522 10 6 0.000139197 0.000087117 -0.000329483 11 1 0.000003490 0.000020705 0.000013855 12 1 0.000091661 -0.000045177 -0.000086891 13 6 0.000414114 -0.000057120 0.000059838 14 1 0.000105488 -0.000049951 -0.000110430 15 1 -0.000042944 0.000013358 0.000059221 16 1 -0.001504736 0.000790192 -0.000097332 17 8 -0.009912725 0.007490685 -0.003875698 18 16 0.002094306 -0.005028053 0.008697113 19 8 0.001117869 -0.001303852 -0.000766843 ------------------------------------------------------------------- Cartesian Forces: Max 0.009912725 RMS 0.003617279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009810492 RMS 0.002339227 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06457 0.00316 0.00760 0.01063 0.01314 Eigenvalues --- 0.01683 0.01811 0.01923 0.01992 0.02148 Eigenvalues --- 0.02254 0.02819 0.03204 0.03958 0.04440 Eigenvalues --- 0.04507 0.06380 0.07845 0.08205 0.08543 Eigenvalues --- 0.08595 0.10156 0.10458 0.10693 0.10805 Eigenvalues --- 0.10910 0.13481 0.13984 0.14948 0.15443 Eigenvalues --- 0.17910 0.18121 0.26043 0.26379 0.26850 Eigenvalues --- 0.26894 0.27289 0.27929 0.27965 0.28047 Eigenvalues --- 0.33465 0.37046 0.37507 0.39509 0.46320 Eigenvalues --- 0.50336 0.58907 0.61183 0.73134 0.75538 Eigenvalues --- 0.77322 Eigenvectors required to have negative eigenvalues: R10 D5 D1 D27 R18 1 0.76553 0.19160 -0.18356 -0.18207 -0.18090 D6 D17 D28 D20 D2 1 0.17743 0.17381 -0.17156 0.15639 -0.14599 RFO step: Lambda0=2.348925085D-03 Lambda=-1.20305305D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02810532 RMS(Int)= 0.00041799 Iteration 2 RMS(Cart)= 0.00065903 RMS(Int)= 0.00015853 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00015853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79719 0.00149 0.00000 -0.00098 -0.00098 2.79621 R2 2.62800 0.00680 0.00000 -0.00739 -0.00738 2.62062 R3 2.06034 0.00036 0.00000 0.00026 0.00026 2.06060 R4 2.81009 -0.00004 0.00000 0.00008 0.00008 2.81017 R5 2.53397 -0.00019 0.00000 0.00081 0.00081 2.53478 R6 2.81540 0.00132 0.00000 -0.00367 -0.00368 2.81172 R7 2.53123 -0.00031 0.00000 0.00072 0.00072 2.53195 R8 2.63980 0.00848 0.00000 -0.00879 -0.00880 2.63100 R9 2.06275 0.00089 0.00000 0.00046 0.00046 2.06321 R10 3.49046 -0.00776 0.00000 0.14027 0.14027 3.63073 R11 2.65604 -0.00526 0.00000 0.00948 0.00948 2.66552 R12 2.04816 0.00009 0.00000 0.00098 0.00098 2.04914 R13 2.06094 -0.00005 0.00000 -0.00041 -0.00041 2.06053 R14 2.04087 0.00000 0.00000 0.00017 0.00017 2.04104 R15 2.03983 0.00001 0.00000 0.00040 0.00040 2.04022 R16 2.04415 0.00000 0.00000 -0.00039 -0.00039 2.04376 R17 2.04201 -0.00002 0.00000 0.00003 0.00003 2.04203 R18 2.78812 0.00981 0.00000 -0.00972 -0.00972 2.77840 R19 2.69841 0.00163 0.00000 -0.00347 -0.00347 2.69493 A1 2.07614 0.00049 0.00000 0.01309 0.01246 2.08860 A2 2.02864 -0.00040 0.00000 0.00052 0.00044 2.02908 A3 2.10125 -0.00047 0.00000 0.00150 0.00142 2.10267 A4 2.00429 0.00047 0.00000 0.00750 0.00707 2.01136 A5 2.12320 -0.00009 0.00000 -0.00438 -0.00417 2.11903 A6 2.15543 -0.00037 0.00000 -0.00299 -0.00278 2.15265 A7 2.00472 -0.00130 0.00000 0.00570 0.00527 2.00999 A8 2.17026 0.00051 0.00000 -0.00398 -0.00376 2.16650 A9 2.10794 0.00080 0.00000 -0.00169 -0.00147 2.10647 A10 2.06755 0.00127 0.00000 0.01566 0.01500 2.08255 A11 2.04791 -0.00026 0.00000 -0.00211 -0.00210 2.04581 A12 1.65810 -0.00140 0.00000 -0.02016 -0.01993 1.63817 A13 2.11496 -0.00088 0.00000 -0.00210 -0.00210 2.11286 A14 1.70060 -0.00244 0.00000 -0.02479 -0.02461 1.67599 A15 1.65638 0.00343 0.00000 0.01155 0.01147 1.66785 A16 2.04993 -0.00078 0.00000 0.00883 0.00833 2.05826 A17 2.11102 0.00068 0.00000 0.00123 0.00140 2.11243 A18 2.10833 0.00004 0.00000 -0.00709 -0.00693 2.10140 A19 2.08619 -0.00051 0.00000 0.00441 0.00397 2.09016 A20 2.10115 0.00026 0.00000 0.00157 0.00175 2.10291 A21 2.08757 0.00021 0.00000 -0.00456 -0.00437 2.08320 A22 2.15142 -0.00003 0.00000 0.00057 0.00057 2.15199 A23 2.15884 0.00002 0.00000 -0.00008 -0.00008 2.15876 A24 1.97287 0.00001 0.00000 -0.00048 -0.00048 1.97239 A25 2.15292 0.00001 0.00000 0.00118 0.00118 2.15409 A26 2.15649 0.00000 0.00000 -0.00089 -0.00089 2.15560 A27 1.97377 -0.00001 0.00000 -0.00029 -0.00029 1.97349 A28 2.11737 -0.00980 0.00000 -0.02243 -0.02243 2.09494 A29 2.27104 -0.00008 0.00000 0.01207 0.01207 2.28311 D1 0.51634 0.00111 0.00000 -0.05556 -0.05564 0.46070 D2 -2.60137 0.00037 0.00000 -0.06152 -0.06159 -2.66296 D3 -3.03502 0.00003 0.00000 -0.01724 -0.01723 -3.05225 D4 0.13046 -0.00071 0.00000 -0.02320 -0.02318 0.10728 D5 -0.53593 -0.00087 0.00000 0.04682 0.04692 -0.48901 D6 2.74405 -0.00056 0.00000 0.03536 0.03543 2.77948 D7 3.03283 0.00023 0.00000 0.00694 0.00695 3.03979 D8 0.02963 0.00054 0.00000 -0.00452 -0.00454 0.02509 D9 0.02702 -0.00053 0.00000 0.00912 0.00911 0.03613 D10 -3.09009 -0.00121 0.00000 0.00751 0.00753 -3.08256 D11 -3.13895 0.00023 0.00000 0.01519 0.01517 -3.12378 D12 0.02713 -0.00045 0.00000 0.01357 0.01359 0.04071 D13 -0.02437 0.00042 0.00000 0.00416 0.00414 -0.02024 D14 3.12968 0.00052 0.00000 0.00311 0.00308 3.13276 D15 -3.13997 -0.00040 0.00000 -0.00246 -0.00244 3.14077 D16 0.01408 -0.00030 0.00000 -0.00352 -0.00349 0.01058 D17 -0.58000 0.00001 0.00000 0.04742 0.04759 -0.53241 D18 2.90042 -0.00025 0.00000 0.01242 0.01246 2.91288 D19 1.18731 -0.00336 0.00000 0.01041 0.01036 1.19766 D20 2.53807 0.00066 0.00000 0.04894 0.04908 2.58714 D21 -0.26470 0.00040 0.00000 0.01393 0.01394 -0.25076 D22 -1.97781 -0.00270 0.00000 0.01192 0.01184 -1.96597 D23 0.00352 0.00021 0.00000 -0.00026 -0.00028 0.00324 D24 -3.13630 0.00028 0.00000 0.00032 0.00030 -3.13600 D25 -3.11221 -0.00048 0.00000 -0.00205 -0.00203 -3.11425 D26 0.03115 -0.00041 0.00000 -0.00148 -0.00146 0.02970 D27 0.59963 0.00012 0.00000 -0.05996 -0.06011 0.53952 D28 -2.71898 -0.00020 0.00000 -0.04190 -0.04199 -2.76097 D29 -2.89432 0.00053 0.00000 -0.02337 -0.02341 -2.91773 D30 0.07026 0.00021 0.00000 -0.00531 -0.00529 0.06497 D31 -1.14279 0.00286 0.00000 -0.02593 -0.02586 -1.16865 D32 1.82179 0.00253 0.00000 -0.00787 -0.00774 1.81404 D33 -0.97978 0.00052 0.00000 0.00245 0.00237 -0.97741 D34 1.10757 0.00111 0.00000 0.01012 0.01020 1.11777 D35 -3.04006 0.00048 0.00000 0.00582 0.00582 -3.03424 D36 -0.03420 0.00071 0.00000 0.01279 0.01280 -0.02139 D37 2.97009 0.00041 0.00000 0.02465 0.02465 2.99474 D38 -2.99906 0.00097 0.00000 -0.00612 -0.00607 -3.00514 D39 0.00522 0.00067 0.00000 0.00574 0.00577 0.01100 D40 1.80027 0.00193 0.00000 0.05686 0.05686 1.85713 Item Value Threshold Converged? Maximum Force 0.009810 0.000450 NO RMS Force 0.002339 0.000300 NO Maximum Displacement 0.089071 0.001800 NO RMS Displacement 0.028053 0.001200 NO Predicted change in Energy= 6.049367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682287 -0.081813 -0.039426 2 6 0 -1.640317 -0.904473 -0.810718 3 6 0 -2.364731 -0.186736 -1.893063 4 6 0 -1.983388 1.240392 -2.071166 5 6 0 -1.555738 1.974602 -0.968239 6 6 0 -0.878351 1.287382 0.060584 7 1 0 -0.079395 -0.609610 0.700153 8 1 0 -1.605079 3.057829 -0.964529 9 1 0 -0.412845 1.855489 0.866497 10 6 0 -1.840789 -2.198980 -0.522149 11 1 0 -1.313760 -2.719870 0.263641 12 1 0 -2.535577 -2.830661 -1.054945 13 6 0 -3.316641 -0.740615 -2.656140 14 1 0 -3.645361 -1.765294 -2.548230 15 1 0 -3.833288 -0.210835 -3.443605 16 1 0 -2.322495 1.737940 -2.981930 17 8 0 -0.227124 0.823791 -2.729477 18 16 0 0.681617 -0.007574 -1.926539 19 8 0 1.097336 -1.361628 -2.092287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479690 0.000000 3 C 2.505513 1.487075 0.000000 4 C 2.751192 2.511349 1.487897 0.000000 5 C 2.419598 2.884622 2.486192 1.392263 0.000000 6 C 1.386772 2.478706 2.863404 2.401598 1.410533 7 H 1.090424 2.192293 3.482290 3.837695 3.411931 8 H 3.400693 3.965443 3.459255 2.161213 1.084356 9 H 2.155558 3.455015 3.949140 3.387449 2.164867 10 C 2.461208 1.341346 2.490591 3.774794 4.207023 11 H 2.729460 2.134607 3.488936 4.645794 4.859439 12 H 3.467294 2.138068 2.778843 4.232149 4.904911 13 C 3.771079 2.498499 1.339852 2.458485 3.649958 14 H 4.231786 2.789294 2.135674 3.467549 4.566149 15 H 4.640462 3.496048 2.135749 2.722458 4.011334 16 H 3.828853 3.487388 2.211740 1.091805 2.167689 17 O 2.874660 2.943748 2.508010 1.921300 2.488281 18 S 2.329580 2.727795 3.051795 2.946284 3.138968 19 O 3.003202 3.057147 3.661415 4.032594 4.408255 6 7 8 9 10 6 C 0.000000 7 H 2.155448 0.000000 8 H 2.171054 4.306854 0.000000 9 H 1.090384 2.493105 2.493933 0.000000 10 C 3.663411 2.668825 5.280653 4.517309 0.000000 11 H 4.035948 2.483424 5.913973 4.702019 1.080070 12 H 4.577016 3.747834 5.962241 5.491623 1.079640 13 C 4.175957 4.664935 4.496573 5.251738 2.976388 14 H 4.876585 4.960212 5.471140 5.934609 2.747647 15 H 4.822410 5.605485 4.668500 5.877593 4.056806 16 H 3.397858 4.909197 2.515293 4.297786 4.667108 17 O 2.902319 3.720057 3.163025 3.745654 4.075949 18 S 2.838850 2.800196 3.943493 3.531275 3.624515 19 O 3.944038 3.122170 5.301555 4.624379 3.434978 11 12 13 14 15 11 H 0.000000 12 H 1.801050 0.000000 13 C 4.056366 2.746303 0.000000 14 H 3.775472 2.143950 1.081513 0.000000 15 H 5.136823 3.775346 1.080598 1.803707 0.000000 16 H 5.605652 4.962941 2.690297 3.769711 2.508658 17 O 4.764144 4.635518 3.463793 4.291918 3.819011 18 S 4.016835 4.368047 4.129859 4.711562 4.767303 19 O 3.634363 4.053664 4.492970 4.781631 5.240366 16 17 18 19 16 H 0.000000 17 O 2.299996 0.000000 18 S 3.631165 1.470268 0.000000 19 O 4.700428 2.633678 1.426098 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266247 0.092508 1.457775 2 6 0 0.756256 0.820508 0.674200 3 6 0 1.424676 0.025321 -0.389889 4 6 0 0.931922 -1.370513 -0.540479 5 6 0 0.444162 -2.045475 0.575278 6 6 0 -0.179641 -1.285539 1.586697 7 1 0 -0.827576 0.681647 2.183619 8 1 0 0.407462 -3.128895 0.601394 9 1 0 -0.691094 -1.798128 2.401931 10 6 0 1.057871 2.100785 0.937118 11 1 0 0.571481 2.677991 1.709652 12 1 0 1.802117 2.664249 0.394690 13 6 0 2.419746 0.486096 -1.159775 14 1 0 2.828346 1.483543 -1.071363 15 1 0 2.895087 -0.099183 -1.933850 16 1 0 1.233201 -1.912169 -1.439299 17 8 0 -0.783839 -0.829892 -1.215228 18 16 0 -1.626175 0.087335 -0.433656 19 8 0 -1.932748 1.466323 -0.628999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3005122 1.0973349 0.9312561 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 349.3994089907 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\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999658 -0.010900 -0.005289 -0.023167 Ang= -3.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.955034806651E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 1.0003 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 -0.000349341 -0.000118200 -0.000058296 2 6 0.000050612 0.000279770 0.000135215 3 6 0.000331826 0.000060449 0.000045047 4 6 -0.000923676 0.000129741 0.000245914 5 6 0.000131890 -0.000015649 -0.000216476 6 6 0.000063238 -0.000265602 0.000245323 7 1 0.000001120 0.000030092 -0.000039567 8 1 0.000174570 0.000031374 -0.000120863 9 1 0.000103070 0.000048728 -0.000052620 10 6 0.000048192 -0.000078397 -0.000045137 11 1 -0.000001676 -0.000003227 -0.000006154 12 1 -0.000000444 0.000002060 0.000011954 13 6 0.000143690 -0.000072290 -0.000196659 14 1 0.000000633 -0.000006817 -0.000001086 15 1 -0.000011470 0.000002572 -0.000003587 16 1 0.000211499 -0.000059683 0.000034522 17 8 -0.000212613 -0.000039534 0.000099745 18 16 0.000411651 -0.000064535 -0.000234808 19 8 -0.000172774 0.000139149 0.000157531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923676 RMS 0.000188846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364560 RMS 0.000109915 Search for a saddle point. Step number 4 out of a maximum of 98 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 --- -0.06837 0.00314 0.00883 0.01091 0.01296 Eigenvalues --- 0.01686 0.01844 0.01927 0.02006 0.02138 Eigenvalues --- 0.02343 0.02832 0.03383 0.04019 0.04446 Eigenvalues --- 0.04507 0.06425 0.07868 0.08273 0.08545 Eigenvalues --- 0.08596 0.10166 0.10484 0.10696 0.10810 Eigenvalues --- 0.10927 0.13521 0.13987 0.14948 0.15466 Eigenvalues --- 0.17918 0.18149 0.26044 0.26383 0.26850 Eigenvalues --- 0.26894 0.27292 0.27929 0.27971 0.28048 Eigenvalues --- 0.33585 0.37086 0.37525 0.39512 0.46310 Eigenvalues --- 0.50331 0.58990 0.61174 0.73157 0.75538 Eigenvalues --- 0.77326 Eigenvectors required to have negative eigenvalues: R10 D5 D1 D27 R18 1 -0.76144 -0.19406 0.18732 0.18608 0.18046 D6 D17 D28 D20 D2 1 -0.17914 -0.17631 0.17392 -0.16017 0.15418 RFO step: Lambda0=2.345030790D-06 Lambda=-2.51437648D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00747300 RMS(Int)= 0.00003050 Iteration 2 RMS(Cart)= 0.00004162 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79621 -0.00028 0.00000 -0.00073 -0.00073 2.79548 R2 2.62062 -0.00009 0.00000 0.00072 0.00072 2.62134 R3 2.06060 -0.00004 0.00000 0.00008 0.00008 2.06068 R4 2.81017 -0.00009 0.00000 -0.00005 -0.00005 2.81011 R5 2.53478 0.00006 0.00000 0.00010 0.00010 2.53488 R6 2.81172 -0.00013 0.00000 -0.00002 -0.00002 2.81170 R7 2.53195 0.00005 0.00000 0.00007 0.00007 2.53203 R8 2.63100 -0.00007 0.00000 0.00121 0.00121 2.63221 R9 2.06321 -0.00012 0.00000 -0.00014 -0.00014 2.06307 R10 3.63073 0.00001 0.00000 -0.01343 -0.01343 3.61730 R11 2.66552 0.00024 0.00000 -0.00101 -0.00101 2.66451 R12 2.04914 0.00002 0.00000 0.00002 0.00002 2.04915 R13 2.06053 0.00003 0.00000 0.00011 0.00011 2.06063 R14 2.04104 0.00000 0.00000 -0.00003 -0.00003 2.04101 R15 2.04022 -0.00001 0.00000 -0.00007 -0.00007 2.04015 R16 2.04376 0.00001 0.00000 0.00003 0.00003 2.04379 R17 2.04203 0.00001 0.00000 0.00000 0.00000 2.04203 R18 2.77840 0.00006 0.00000 0.00211 0.00211 2.78052 R19 2.69493 -0.00020 0.00000 0.00026 0.00026 2.69519 A1 2.08860 0.00015 0.00000 0.00037 0.00037 2.08897 A2 2.02908 -0.00003 0.00000 -0.00030 -0.00030 2.02878 A3 2.10267 -0.00007 0.00000 -0.00080 -0.00080 2.10187 A4 2.01136 0.00000 0.00000 0.00034 0.00033 2.01169 A5 2.11903 0.00001 0.00000 0.00001 0.00002 2.11905 A6 2.15265 0.00000 0.00000 -0.00029 -0.00029 2.15236 A7 2.00999 0.00006 0.00000 -0.00054 -0.00056 2.00943 A8 2.16650 -0.00001 0.00000 0.00039 0.00039 2.16688 A9 2.10647 -0.00004 0.00000 0.00028 0.00028 2.10675 A10 2.08255 0.00010 0.00000 0.00238 0.00238 2.08493 A11 2.04581 -0.00004 0.00000 0.00054 0.00054 2.04635 A12 1.63817 -0.00009 0.00000 -0.00552 -0.00552 1.63265 A13 2.11286 0.00004 0.00000 -0.00141 -0.00141 2.11145 A14 1.67599 -0.00012 0.00000 0.00091 0.00092 1.67691 A15 1.66785 -0.00008 0.00000 -0.00041 -0.00041 1.66745 A16 2.05826 -0.00006 0.00000 0.00017 0.00017 2.05843 A17 2.11243 -0.00001 0.00000 -0.00106 -0.00106 2.11137 A18 2.10140 0.00007 0.00000 0.00066 0.00067 2.10207 A19 2.09016 -0.00007 0.00000 -0.00069 -0.00069 2.08947 A20 2.10291 0.00005 0.00000 0.00004 0.00004 2.10295 A21 2.08320 0.00001 0.00000 0.00042 0.00042 2.08363 A22 2.15199 0.00000 0.00000 -0.00004 -0.00004 2.15195 A23 2.15876 0.00000 0.00000 0.00003 0.00003 2.15879 A24 1.97239 -0.00001 0.00000 0.00001 0.00001 1.97240 A25 2.15409 0.00000 0.00000 -0.00011 -0.00011 2.15399 A26 2.15560 0.00001 0.00000 0.00004 0.00004 2.15564 A27 1.97349 0.00000 0.00000 0.00007 0.00007 1.97355 A28 2.09494 0.00030 0.00000 0.00446 0.00446 2.09940 A29 2.28311 0.00011 0.00000 -0.00129 -0.00129 2.28182 D1 0.46070 -0.00007 0.00000 0.00547 0.00547 0.46617 D2 -2.66296 -0.00014 0.00000 0.00160 0.00160 -2.66136 D3 -3.05225 0.00006 0.00000 0.00322 0.00322 -3.04902 D4 0.10728 0.00000 0.00000 -0.00064 -0.00064 0.10663 D5 -0.48901 0.00012 0.00000 -0.00139 -0.00138 -0.49039 D6 2.77948 0.00018 0.00000 0.00059 0.00059 2.78007 D7 3.03979 -0.00003 0.00000 0.00083 0.00083 3.04062 D8 0.02509 0.00002 0.00000 0.00281 0.00281 0.02790 D9 0.03613 -0.00008 0.00000 -0.00862 -0.00862 0.02752 D10 -3.08256 -0.00012 0.00000 -0.01472 -0.01472 -3.09728 D11 -3.12378 -0.00001 0.00000 -0.00467 -0.00466 -3.12844 D12 0.04071 -0.00005 0.00000 -0.01077 -0.01077 0.02994 D13 -0.02024 0.00003 0.00000 0.00191 0.00191 -0.01833 D14 3.13276 0.00003 0.00000 0.00118 0.00118 3.13393 D15 3.14077 -0.00004 0.00000 -0.00228 -0.00228 3.13849 D16 0.01058 -0.00004 0.00000 -0.00302 -0.00302 0.00757 D17 -0.53241 0.00023 0.00000 0.00875 0.00875 -0.52366 D18 2.91288 -0.00009 0.00000 0.00367 0.00367 2.91655 D19 1.19766 0.00005 0.00000 0.00698 0.00698 1.20464 D20 2.58714 0.00027 0.00000 0.01463 0.01463 2.60177 D21 -0.25076 -0.00005 0.00000 0.00955 0.00955 -0.24121 D22 -1.96597 0.00009 0.00000 0.01286 0.01286 -1.95312 D23 0.00324 0.00002 0.00000 0.00189 0.00189 0.00513 D24 -3.13600 0.00002 0.00000 0.00174 0.00174 -3.13426 D25 -3.11425 -0.00002 0.00000 -0.00453 -0.00453 -3.11878 D26 0.02970 -0.00003 0.00000 -0.00467 -0.00468 0.02502 D27 0.53952 -0.00025 0.00000 -0.00480 -0.00481 0.53471 D28 -2.76097 -0.00026 0.00000 -0.00631 -0.00631 -2.76728 D29 -2.91773 0.00007 0.00000 0.00085 0.00085 -2.91688 D30 0.06497 0.00005 0.00000 -0.00065 -0.00065 0.06431 D31 -1.16865 -0.00009 0.00000 0.00064 0.00064 -1.16801 D32 1.81404 -0.00011 0.00000 -0.00087 -0.00087 1.81318 D33 -0.97741 -0.00020 0.00000 -0.01366 -0.01366 -0.99106 D34 1.11777 -0.00014 0.00000 -0.01200 -0.01200 1.10577 D35 -3.03424 -0.00014 0.00000 -0.01335 -0.01336 -3.04759 D36 -0.02139 0.00003 0.00000 0.00132 0.00132 -0.02008 D37 2.99474 -0.00002 0.00000 -0.00066 -0.00066 2.99408 D38 -3.00514 0.00005 0.00000 0.00298 0.00298 -3.00216 D39 0.01100 0.00000 0.00000 0.00100 0.00100 0.01200 D40 1.85713 -0.00036 0.00000 -0.00495 -0.00495 1.85218 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.028935 0.001800 NO RMS Displacement 0.007477 0.001200 NO Predicted change in Energy=-1.142422D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680063 -0.082882 -0.041750 2 6 0 -1.642610 -0.903752 -0.808576 3 6 0 -2.366472 -0.186726 -1.891724 4 6 0 -1.987767 1.241451 -2.066929 5 6 0 -1.553605 1.975107 -0.965369 6 6 0 -0.873682 1.286891 0.060378 7 1 0 -0.075772 -0.611752 0.695976 8 1 0 -1.599631 3.058492 -0.963141 9 1 0 -0.402864 1.853820 0.864108 10 6 0 -1.844492 -2.197791 -0.518639 11 1 0 -1.316522 -2.718924 0.266336 12 1 0 -2.541907 -2.828577 -1.048979 13 6 0 -3.310706 -0.743689 -2.662126 14 1 0 -3.634235 -1.770534 -2.559084 15 1 0 -3.825714 -0.214489 -3.451050 16 1 0 -2.328544 1.741027 -2.975866 17 8 0 -0.242436 0.820470 -2.730803 18 16 0 0.678088 -0.001237 -1.929299 19 8 0 1.090721 -1.357564 -2.085030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479306 0.000000 3 C 2.505426 1.487047 0.000000 4 C 2.750509 2.510873 1.487886 0.000000 5 C 2.418980 2.884499 2.488455 1.392904 0.000000 6 C 1.387154 2.478961 2.865426 2.401809 1.409998 7 H 1.090464 2.191786 3.481974 3.837152 3.411144 8 H 3.400411 3.965490 3.461466 2.161165 1.084364 9 H 2.155976 3.455293 3.951480 3.387904 2.164695 10 C 2.460926 1.341401 2.490423 3.774403 4.206811 11 H 2.729234 2.134624 3.488788 4.645349 4.858728 12 H 3.466960 2.138102 2.778556 4.231835 4.905009 13 C 3.771381 2.498762 1.339890 2.458701 3.654893 14 H 4.232290 2.789653 2.135660 3.467727 4.571518 15 H 4.640665 3.496240 2.135804 2.722793 4.016892 16 H 3.827946 3.487478 2.212021 1.091729 2.167354 17 O 2.870291 2.937411 2.496003 1.914193 2.483769 18 S 2.326818 2.730603 3.050437 2.944486 3.132978 19 O 2.989228 3.050636 3.655190 4.028932 4.399181 6 7 8 9 10 6 C 0.000000 7 H 2.155341 0.000000 8 H 2.170982 4.306450 0.000000 9 H 1.090441 2.492851 2.494460 0.000000 10 C 3.663433 2.668179 5.280724 4.517282 0.000000 11 H 4.035478 2.482786 5.913569 4.701286 1.080055 12 H 4.577196 3.747132 5.962619 5.491835 1.079601 13 C 4.180235 4.664661 4.502322 5.257084 2.976362 14 H 4.881607 4.959925 5.477786 5.941040 2.747571 15 H 4.826879 5.605151 4.675205 5.883401 4.056817 16 H 3.397299 4.908460 2.513581 4.297252 4.667607 17 O 2.899433 3.717776 3.158378 3.743920 4.070645 18 S 2.833033 2.798768 3.934896 3.523183 3.630182 19 O 3.931259 3.106595 5.291330 4.608818 3.431478 11 12 13 14 15 11 H 0.000000 12 H 1.801012 0.000000 13 C 4.056380 2.745916 0.000000 14 H 3.775479 2.143141 1.081527 0.000000 15 H 5.136847 3.775124 1.080596 1.803758 0.000000 16 H 5.605999 4.963839 2.690146 3.769562 2.508259 17 O 4.760653 4.629432 3.444647 4.271662 3.798655 18 S 4.023072 4.374606 4.122954 4.703528 4.758723 19 O 3.630020 4.053796 4.481344 4.766601 5.229146 16 17 18 19 16 H 0.000000 17 O 2.293322 0.000000 18 S 3.629135 1.471386 0.000000 19 O 4.699599 2.634040 1.426233 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275166 0.100852 1.453788 2 6 0 0.763133 0.813371 0.677518 3 6 0 1.426072 0.009203 -0.383206 4 6 0 0.920301 -1.382338 -0.530224 5 6 0 0.413869 -2.048356 0.583386 6 6 0 -0.207548 -1.278162 1.587744 7 1 0 -0.833819 0.698992 2.174377 8 1 0 0.361211 -3.131118 0.609873 9 1 0 -0.733331 -1.781627 2.399616 10 6 0 1.079855 2.090011 0.940643 11 1 0 0.596187 2.674598 1.709305 12 1 0 1.835262 2.642709 0.402660 13 6 0 2.422171 0.460553 -1.157400 14 1 0 2.837000 1.455887 -1.074170 15 1 0 2.892225 -0.130979 -1.929946 16 1 0 1.220347 -1.931295 -1.424925 17 8 0 -0.775046 -0.819944 -1.218445 18 16 0 -1.622424 0.099889 -0.443309 19 8 0 -1.909008 1.484168 -0.632472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3003373 1.0999049 0.9338662 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 349.5627454855 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\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000907 0.002323 0.005457 Ang= 0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.954281776404E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0003 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 0.000152342 -0.000074053 -0.000092837 2 6 -0.000016700 -0.000031993 -0.000062736 3 6 -0.000104091 0.000024515 0.000188559 4 6 0.000035010 -0.000330050 -0.000313021 5 6 0.000152156 0.000081385 0.000396967 6 6 -0.000179548 0.000336683 -0.000052686 7 1 0.000014598 -0.000014319 -0.000013231 8 1 0.000033872 0.000008012 -0.000007218 9 1 0.000010929 0.000015482 -0.000010530 10 6 -0.000029171 -0.000001426 0.000027474 11 1 0.000003323 0.000000109 -0.000001525 12 1 -0.000001844 -0.000002295 0.000002483 13 6 0.000067024 -0.000040695 -0.000061198 14 1 0.000003558 -0.000005927 -0.000007778 15 1 -0.000006317 0.000000704 0.000004145 16 1 -0.000047222 -0.000018961 -0.000012239 17 8 -0.000063238 0.000573088 -0.000219539 18 16 -0.000146360 -0.000470386 0.000317989 19 8 0.000121678 -0.000049873 -0.000083079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573088 RMS 0.000156653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000407527 RMS 0.000107387 Search for a saddle point. Step number 5 out of a maximum of 98 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 --- -0.06783 0.00073 0.01009 0.01143 0.01248 Eigenvalues --- 0.01691 0.01834 0.01922 0.02008 0.02153 Eigenvalues --- 0.02343 0.02843 0.03809 0.04301 0.04488 Eigenvalues --- 0.04552 0.06451 0.07867 0.08391 0.08550 Eigenvalues --- 0.08596 0.10166 0.10485 0.10696 0.10810 Eigenvalues --- 0.10928 0.13524 0.14005 0.14948 0.15466 Eigenvalues --- 0.17922 0.18204 0.26043 0.26389 0.26850 Eigenvalues --- 0.26894 0.27292 0.27930 0.27972 0.28048 Eigenvalues --- 0.33952 0.37112 0.37524 0.39523 0.46317 Eigenvalues --- 0.50324 0.59003 0.61168 0.73161 0.75538 Eigenvalues --- 0.77326 Eigenvectors required to have negative eigenvalues: R10 D5 D1 R18 D27 1 -0.77047 -0.19389 0.19253 0.18122 0.17641 D6 D28 D17 D2 R11 1 -0.17609 0.16284 -0.16159 0.15493 -0.14464 RFO step: Lambda0=1.177000156D-06 Lambda=-1.47395463D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02050578 RMS(Int)= 0.00008628 Iteration 2 RMS(Cart)= 0.00014960 RMS(Int)= 0.00001549 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79548 0.00011 0.00000 0.00031 0.00030 2.79578 R2 2.62134 0.00017 0.00000 -0.00075 -0.00074 2.62060 R3 2.06068 0.00001 0.00000 -0.00011 -0.00011 2.06057 R4 2.81011 0.00000 0.00000 0.00036 0.00035 2.81046 R5 2.53488 0.00001 0.00000 -0.00008 -0.00008 2.53480 R6 2.81170 0.00000 0.00000 -0.00012 -0.00012 2.81158 R7 2.53203 0.00001 0.00000 0.00009 0.00009 2.53212 R8 2.63221 0.00033 0.00000 -0.00049 -0.00048 2.63173 R9 2.06307 0.00002 0.00000 0.00005 0.00005 2.06311 R10 3.61730 -0.00010 0.00000 0.00676 0.00676 3.62406 R11 2.66451 -0.00028 0.00000 0.00003 0.00004 2.66455 R12 2.04915 0.00001 0.00000 0.00022 0.00022 2.04937 R13 2.06063 0.00001 0.00000 -0.00004 -0.00004 2.06059 R14 2.04101 0.00000 0.00000 -0.00005 -0.00005 2.04095 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04379 0.00000 0.00000 0.00003 0.00003 2.04382 R17 2.04203 0.00000 0.00000 0.00005 0.00005 2.04208 R18 2.78052 0.00040 0.00000 -0.00090 -0.00090 2.77961 R19 2.69519 0.00009 0.00000 -0.00027 -0.00027 2.69492 A1 2.08897 0.00003 0.00000 -0.00241 -0.00246 2.08651 A2 2.02878 -0.00003 0.00000 0.00032 0.00034 2.02913 A3 2.10187 -0.00001 0.00000 0.00099 0.00101 2.10288 A4 2.01169 0.00003 0.00000 0.00033 0.00026 2.01195 A5 2.11905 -0.00002 0.00000 -0.00064 -0.00061 2.11844 A6 2.15236 -0.00001 0.00000 0.00027 0.00030 2.15267 A7 2.00943 -0.00008 0.00000 -0.00035 -0.00043 2.00901 A8 2.16688 0.00002 0.00000 -0.00030 -0.00028 2.16660 A9 2.10675 0.00006 0.00000 0.00078 0.00080 2.10754 A10 2.08493 0.00002 0.00000 0.00127 0.00125 2.08618 A11 2.04635 0.00007 0.00000 0.00087 0.00088 2.04723 A12 1.63265 -0.00009 0.00000 -0.00665 -0.00665 1.62600 A13 2.11145 -0.00009 0.00000 -0.00224 -0.00224 2.10921 A14 1.67691 0.00002 0.00000 0.00517 0.00518 1.68209 A15 1.66745 0.00007 0.00000 0.00163 0.00164 1.66908 A16 2.05843 0.00004 0.00000 0.00113 0.00112 2.05955 A17 2.11137 -0.00001 0.00000 -0.00071 -0.00070 2.11067 A18 2.10207 -0.00004 0.00000 -0.00064 -0.00063 2.10144 A19 2.08947 -0.00007 0.00000 -0.00113 -0.00115 2.08832 A20 2.10295 0.00004 0.00000 0.00067 0.00068 2.10363 A21 2.08363 0.00002 0.00000 0.00033 0.00034 2.08397 A22 2.15195 0.00000 0.00000 0.00001 0.00001 2.15197 A23 2.15879 0.00000 0.00000 0.00001 0.00001 2.15880 A24 1.97240 0.00000 0.00000 -0.00002 -0.00002 1.97238 A25 2.15399 0.00000 0.00000 0.00010 0.00010 2.15408 A26 2.15564 0.00000 0.00000 -0.00018 -0.00018 2.15546 A27 1.97355 0.00000 0.00000 0.00009 0.00009 1.97364 A28 2.09940 -0.00041 0.00000 -0.00535 -0.00535 2.09405 A29 2.28182 0.00000 0.00000 0.00022 0.00022 2.28203 D1 0.46617 0.00005 0.00000 0.01935 0.01935 0.48553 D2 -2.66136 0.00004 0.00000 0.02236 0.02236 -2.63900 D3 -3.04902 0.00003 0.00000 0.01651 0.01651 -3.03251 D4 0.10663 0.00002 0.00000 0.01951 0.01952 0.12615 D5 -0.49039 -0.00005 0.00000 -0.00390 -0.00388 -0.49428 D6 2.78007 0.00001 0.00000 -0.00277 -0.00277 2.77731 D7 3.04062 -0.00002 0.00000 -0.00075 -0.00073 3.03989 D8 0.02790 0.00003 0.00000 0.00038 0.00038 0.02828 D9 0.02752 0.00001 0.00000 -0.02383 -0.02383 0.00368 D10 -3.09728 -0.00004 0.00000 -0.03234 -0.03234 -3.12962 D11 -3.12844 0.00001 0.00000 -0.02691 -0.02691 3.12783 D12 0.02994 -0.00003 0.00000 -0.03542 -0.03542 -0.00548 D13 -0.01833 0.00000 0.00000 -0.00288 -0.00288 -0.02120 D14 3.13393 0.00000 0.00000 -0.00412 -0.00412 3.12982 D15 3.13849 -0.00001 0.00000 0.00038 0.00038 3.13887 D16 0.00757 0.00000 0.00000 -0.00086 -0.00086 0.00670 D17 -0.52366 -0.00001 0.00000 0.01584 0.01584 -0.50782 D18 2.91655 0.00000 0.00000 0.01661 0.01661 2.93315 D19 1.20464 -0.00004 0.00000 0.01816 0.01816 1.22280 D20 2.60177 0.00004 0.00000 0.02402 0.02402 2.62580 D21 -0.24121 0.00004 0.00000 0.02479 0.02479 -0.21642 D22 -1.95312 0.00001 0.00000 0.02634 0.02634 -1.92678 D23 0.00513 0.00002 0.00000 0.00239 0.00239 0.00752 D24 -3.13426 0.00002 0.00000 0.00203 0.00203 -3.13223 D25 -3.11878 -0.00003 0.00000 -0.00657 -0.00657 -3.12535 D26 0.02502 -0.00003 0.00000 -0.00692 -0.00693 0.01809 D27 0.53471 0.00002 0.00000 -0.00013 -0.00014 0.53457 D28 -2.76728 -0.00002 0.00000 -0.00167 -0.00168 -2.76896 D29 -2.91688 0.00005 0.00000 -0.00036 -0.00036 -2.91724 D30 0.06431 0.00000 0.00000 -0.00190 -0.00190 0.06241 D31 -1.16801 0.00012 0.00000 0.00435 0.00434 -1.16367 D32 1.81318 0.00007 0.00000 0.00280 0.00280 1.81598 D33 -0.99106 0.00032 0.00000 0.00016 0.00018 -0.99088 D34 1.10577 0.00033 0.00000 0.00109 0.00107 1.10683 D35 -3.04759 0.00025 0.00000 0.00004 0.00004 -3.04756 D36 -0.02008 0.00003 0.00000 -0.00531 -0.00531 -0.02538 D37 2.99408 -0.00002 0.00000 -0.00640 -0.00639 2.98769 D38 -3.00216 0.00008 0.00000 -0.00377 -0.00377 -3.00593 D39 0.01200 0.00003 0.00000 -0.00485 -0.00485 0.00715 D40 1.85218 0.00026 0.00000 0.01606 0.01606 1.86824 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.060284 0.001800 NO RMS Displacement 0.020508 0.001200 NO Predicted change in Energy=-6.846150D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672758 -0.084385 -0.045109 2 6 0 -1.645138 -0.901993 -0.803271 3 6 0 -2.364222 -0.187021 -1.891203 4 6 0 -1.994252 1.244373 -2.058070 5 6 0 -1.557691 1.973602 -0.954839 6 6 0 -0.867722 1.284303 0.063475 7 1 0 -0.060989 -0.615633 0.684616 8 1 0 -1.608691 3.056856 -0.946988 9 1 0 -0.390511 1.849969 0.864288 10 6 0 -1.861351 -2.190452 -0.499355 11 1 0 -1.337022 -2.709705 0.289260 12 1 0 -2.568712 -2.818052 -1.020211 13 6 0 -3.290205 -0.751600 -2.678121 14 1 0 -3.602335 -1.782944 -2.585194 15 1 0 -3.800526 -0.224372 -3.471436 16 1 0 -2.343087 1.749731 -2.960762 17 8 0 -0.251336 0.824475 -2.739077 18 16 0 0.668730 -0.003052 -1.943937 19 8 0 1.089604 -1.354762 -2.115636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479464 0.000000 3 C 2.505923 1.487233 0.000000 4 C 2.750265 2.510635 1.487821 0.000000 5 C 2.417856 2.880914 2.489088 1.392651 0.000000 6 C 1.386762 2.476997 2.867939 2.402419 1.410019 7 H 1.090405 2.192108 3.481872 3.836594 3.410582 8 H 3.399522 3.961624 3.461951 2.160613 1.084482 9 H 2.156014 3.453714 3.954440 3.388053 2.164906 10 C 2.460611 1.341357 2.490754 3.774292 4.199883 11 H 2.728617 2.134568 3.489053 4.645066 4.850756 12 H 3.466756 2.138068 2.778987 4.232075 4.897590 13 C 3.772129 2.498785 1.339938 2.459241 3.660332 14 H 4.233149 2.789613 2.135771 3.468204 4.577145 15 H 4.641363 3.496280 2.135767 2.723499 4.024259 16 H 3.828186 3.489060 2.212558 1.091753 2.165800 17 O 2.874211 2.944609 2.491246 1.917770 2.492100 18 S 2.326317 2.731886 3.038984 2.942884 3.137265 19 O 3.001143 3.066940 3.652794 4.033483 4.408359 6 7 8 9 10 6 C 0.000000 7 H 2.155549 0.000000 8 H 2.170718 4.306354 0.000000 9 H 1.090417 2.494005 2.494245 0.000000 10 C 3.657594 2.668922 5.272423 4.510864 0.000000 11 H 4.027818 2.483889 5.903840 4.692246 1.080027 12 H 4.571330 3.747767 5.953280 5.485100 1.079599 13 C 4.186846 4.664153 4.508730 5.265458 2.976397 14 H 4.888922 4.959375 5.484705 5.950865 2.747328 15 H 4.834567 5.604462 4.684382 5.893183 4.056986 16 H 3.396959 4.908329 2.510616 4.295766 4.670721 17 O 2.906144 3.719115 3.168204 3.749033 4.086354 18 S 2.836842 2.795896 3.942536 3.527295 3.643191 19 O 3.942628 3.116342 5.301783 4.619631 3.466825 11 12 13 14 15 11 H 0.000000 12 H 1.800975 0.000000 13 C 4.056408 2.745805 0.000000 14 H 3.775316 2.142194 1.081541 0.000000 15 H 5.136980 3.775321 1.080623 1.803844 0.000000 16 H 5.609044 4.968026 2.689530 3.769157 2.506392 17 O 4.779118 4.646799 3.423807 4.248707 3.772689 18 S 4.041804 4.388453 4.095426 4.671319 4.728265 19 O 3.675311 4.089554 4.456784 4.734777 5.198976 16 17 18 19 16 H 0.000000 17 O 2.297970 0.000000 18 S 3.630045 1.470908 0.000000 19 O 4.704836 2.633604 1.426090 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266263 0.094577 1.458306 2 6 0 0.778444 0.800042 0.683890 3 6 0 1.417271 0.000860 -0.395495 4 6 0 0.906195 -1.389069 -0.538715 5 6 0 0.405247 -2.054610 0.577343 6 6 0 -0.207524 -1.284913 1.587408 7 1 0 -0.818430 0.694902 2.181981 8 1 0 0.348530 -3.137331 0.601829 9 1 0 -0.734285 -1.788244 2.398698 10 6 0 1.123061 2.065095 0.966939 11 1 0 0.657022 2.645692 1.749354 12 1 0 1.886456 2.611414 0.433744 13 6 0 2.390547 0.458750 -1.194559 14 1 0 2.803975 1.455281 -1.118838 15 1 0 2.841831 -0.128460 -1.981498 16 1 0 1.198386 -1.940132 -1.434749 17 8 0 -0.790014 -0.808476 -1.219616 18 16 0 -1.619202 0.118236 -0.433980 19 8 0 -1.904751 1.502316 -0.625077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2944237 1.0984858 0.9373117 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 349.4760551573 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\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.003140 -0.004234 0.004222 Ang= -0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.955188586738E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0003 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 -0.000065364 -0.000417473 0.000062454 2 6 -0.000050417 -0.000148985 -0.000153646 3 6 0.000231676 -0.000015752 -0.000004257 4 6 -0.000729926 -0.000107279 0.000108134 5 6 0.000310969 0.000235221 -0.000214086 6 6 0.000120956 0.000199089 -0.000083805 7 1 0.000000270 -0.000003226 0.000035539 8 1 0.000051190 0.000014437 -0.000007393 9 1 -0.000034212 0.000015835 0.000005642 10 6 0.000027603 0.000004686 -0.000038099 11 1 -0.000006198 -0.000001788 0.000001546 12 1 0.000004096 -0.000003686 -0.000004688 13 6 -0.000079254 0.000016796 0.000087267 14 1 -0.000008868 0.000001673 0.000005628 15 1 0.000004818 0.000000654 -0.000007474 16 1 0.000047562 -0.000190093 -0.000116654 17 8 -0.000058977 0.000576774 0.000281662 18 16 0.000476693 -0.000205593 -0.000183278 19 8 -0.000242618 0.000028710 0.000225509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729926 RMS 0.000187473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000620539 RMS 0.000149437 Search for a saddle point. Step number 6 out of a maximum of 98 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 --- -0.06413 0.00102 0.00979 0.01051 0.01474 Eigenvalues --- 0.01700 0.01886 0.01919 0.02023 0.02164 Eigenvalues --- 0.02306 0.02840 0.03782 0.04337 0.04499 Eigenvalues --- 0.04580 0.06454 0.07863 0.08459 0.08561 Eigenvalues --- 0.08597 0.10164 0.10484 0.10695 0.10810 Eigenvalues --- 0.10927 0.13525 0.13976 0.14950 0.15460 Eigenvalues --- 0.17926 0.18178 0.26043 0.26394 0.26850 Eigenvalues --- 0.26894 0.27292 0.27929 0.27970 0.28048 Eigenvalues --- 0.34325 0.37151 0.37521 0.39527 0.46311 Eigenvalues --- 0.50321 0.59009 0.61181 0.73162 0.75538 Eigenvalues --- 0.77326 Eigenvectors required to have negative eigenvalues: R10 D5 D1 D27 R18 1 -0.77135 -0.19462 0.19246 0.17874 0.17582 D6 D17 D28 D2 R11 1 -0.17532 -0.16502 0.16386 0.15558 -0.14036 RFO step: Lambda0=2.925394020D-08 Lambda=-2.77040605D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00936196 RMS(Int)= 0.00002563 Iteration 2 RMS(Cart)= 0.00003862 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79578 0.00000 0.00000 -0.00013 -0.00013 2.79565 R2 2.62060 0.00042 0.00000 0.00063 0.00063 2.62123 R3 2.06057 0.00003 0.00000 0.00007 0.00007 2.06063 R4 2.81046 -0.00011 0.00000 -0.00039 -0.00039 2.81007 R5 2.53480 -0.00001 0.00000 0.00003 0.00003 2.53483 R6 2.81158 0.00007 0.00000 -0.00008 -0.00008 2.81149 R7 2.53212 0.00000 0.00000 0.00003 0.00003 2.53215 R8 2.63173 0.00000 0.00000 0.00030 0.00031 2.63203 R9 2.06311 -0.00001 0.00000 -0.00001 -0.00001 2.06311 R10 3.62406 -0.00004 0.00000 -0.00381 -0.00381 3.62025 R11 2.66455 0.00016 0.00000 -0.00003 -0.00002 2.66453 R12 2.04937 0.00001 0.00000 -0.00016 -0.00016 2.04921 R13 2.06059 0.00000 0.00000 0.00003 0.00003 2.06062 R14 2.04095 0.00000 0.00000 0.00002 0.00002 2.04097 R15 2.04015 0.00000 0.00000 -0.00001 -0.00001 2.04014 R16 2.04382 0.00000 0.00000 0.00002 0.00002 2.04384 R17 2.04208 0.00000 0.00000 -0.00002 -0.00002 2.04207 R18 2.77961 0.00027 0.00000 0.00090 0.00090 2.78051 R19 2.69492 -0.00013 0.00000 0.00030 0.00030 2.69522 A1 2.08651 0.00004 0.00000 0.00140 0.00139 2.08790 A2 2.02913 0.00000 0.00000 -0.00027 -0.00026 2.02886 A3 2.10288 -0.00001 0.00000 -0.00072 -0.00072 2.10216 A4 2.01195 -0.00012 0.00000 -0.00039 -0.00041 2.01154 A5 2.11844 0.00008 0.00000 0.00041 0.00041 2.11885 A6 2.15267 0.00004 0.00000 0.00001 0.00002 2.15269 A7 2.00901 0.00019 0.00000 0.00063 0.00062 2.00963 A8 2.16660 -0.00011 0.00000 -0.00008 -0.00008 2.16653 A9 2.10754 -0.00008 0.00000 -0.00058 -0.00057 2.10697 A10 2.08618 0.00013 0.00000 0.00003 0.00003 2.08621 A11 2.04723 -0.00022 0.00000 -0.00115 -0.00115 2.04608 A12 1.62600 0.00030 0.00000 0.00577 0.00577 1.63177 A13 2.10921 0.00015 0.00000 0.00122 0.00122 2.11043 A14 1.68209 -0.00058 0.00000 -0.00648 -0.00648 1.67561 A15 1.66908 0.00011 0.00000 0.00059 0.00060 1.66968 A16 2.05955 -0.00020 0.00000 -0.00087 -0.00087 2.05868 A17 2.11067 0.00011 0.00000 0.00050 0.00050 2.11117 A18 2.10144 0.00010 0.00000 0.00058 0.00059 2.10203 A19 2.08832 0.00008 0.00000 0.00080 0.00080 2.08912 A20 2.10363 -0.00001 0.00000 -0.00049 -0.00049 2.10314 A21 2.08397 -0.00006 0.00000 -0.00018 -0.00018 2.08379 A22 2.15197 0.00001 0.00000 -0.00004 -0.00004 2.15193 A23 2.15880 0.00000 0.00000 0.00001 0.00001 2.15882 A24 1.97238 0.00000 0.00000 0.00002 0.00002 1.97240 A25 2.15408 0.00000 0.00000 -0.00010 -0.00010 2.15398 A26 2.15546 0.00000 0.00000 0.00015 0.00015 2.15561 A27 1.97364 0.00000 0.00000 -0.00005 -0.00005 1.97359 A28 2.09405 -0.00022 0.00000 0.00304 0.00304 2.09709 A29 2.28203 0.00013 0.00000 -0.00091 -0.00091 2.28113 D1 0.48553 -0.00009 0.00000 -0.00918 -0.00917 0.47635 D2 -2.63900 -0.00012 0.00000 -0.01094 -0.01094 -2.64993 D3 -3.03251 -0.00001 0.00000 -0.00823 -0.00823 -3.04074 D4 0.12615 -0.00004 0.00000 -0.00999 -0.00999 0.11616 D5 -0.49428 0.00012 0.00000 0.00201 0.00202 -0.49226 D6 2.77731 0.00004 0.00000 0.00085 0.00085 2.77816 D7 3.03989 0.00003 0.00000 0.00090 0.00090 3.04079 D8 0.02828 -0.00004 0.00000 -0.00026 -0.00026 0.02802 D9 0.00368 -0.00010 0.00000 0.01035 0.01035 0.01403 D10 -3.12962 -0.00009 0.00000 0.01339 0.01339 -3.11623 D11 3.12783 -0.00006 0.00000 0.01215 0.01215 3.13998 D12 -0.00548 -0.00005 0.00000 0.01519 0.01519 0.00972 D13 -0.02120 0.00002 0.00000 0.00155 0.00155 -0.01966 D14 3.12982 0.00003 0.00000 0.00231 0.00231 3.13213 D15 3.13887 -0.00002 0.00000 -0.00036 -0.00036 3.13851 D16 0.00670 -0.00001 0.00000 0.00041 0.00041 0.00711 D17 -0.50782 0.00012 0.00000 -0.00590 -0.00590 -0.51371 D18 2.93315 -0.00011 0.00000 -0.00646 -0.00646 2.92669 D19 1.22280 -0.00037 0.00000 -0.01004 -0.01004 1.21276 D20 2.62580 0.00011 0.00000 -0.00883 -0.00883 2.61697 D21 -0.21642 -0.00012 0.00000 -0.00939 -0.00939 -0.22581 D22 -1.92678 -0.00038 0.00000 -0.01297 -0.01297 -1.93974 D23 0.00752 0.00000 0.00000 -0.00069 -0.00069 0.00682 D24 -3.13223 0.00000 0.00000 -0.00066 -0.00066 -3.13288 D25 -3.12535 0.00001 0.00000 0.00251 0.00251 -3.12284 D26 0.01809 0.00001 0.00000 0.00255 0.00255 0.02064 D27 0.53457 -0.00015 0.00000 -0.00149 -0.00149 0.53308 D28 -2.76896 -0.00011 0.00000 0.00007 0.00007 -2.76889 D29 -2.91724 0.00002 0.00000 -0.00133 -0.00133 -2.91857 D30 0.06241 0.00007 0.00000 0.00023 0.00023 0.06264 D31 -1.16367 -0.00018 0.00000 -0.00442 -0.00442 -1.16810 D32 1.81598 -0.00013 0.00000 -0.00286 -0.00286 1.81312 D33 -0.99088 -0.00015 0.00000 0.00679 0.00680 -0.98408 D34 1.10683 -0.00005 0.00000 0.00691 0.00690 1.11374 D35 -3.04756 0.00002 0.00000 0.00707 0.00707 -3.04048 D36 -0.02538 -0.00003 0.00000 0.00309 0.00309 -0.02229 D37 2.98769 0.00005 0.00000 0.00421 0.00422 2.99191 D38 -3.00593 -0.00007 0.00000 0.00155 0.00155 -3.00438 D39 0.00715 0.00001 0.00000 0.00268 0.00268 0.00982 D40 1.86824 -0.00062 0.00000 -0.02043 -0.02043 1.84781 Item Value Threshold Converged? Maximum Force 0.000621 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.024491 0.001800 NO RMS Displacement 0.009361 0.001200 NO Predicted change in Energy=-1.386934D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675905 -0.083801 -0.043648 2 6 0 -1.643942 -0.903088 -0.805411 3 6 0 -2.365014 -0.187144 -1.891101 4 6 0 -1.991629 1.242855 -2.061893 5 6 0 -1.554948 1.974663 -0.960215 6 6 0 -0.869680 1.285666 0.061456 7 1 0 -0.067991 -0.613757 0.690279 8 1 0 -1.603390 3.057965 -0.955317 9 1 0 -0.395380 1.851790 0.863695 10 6 0 -1.853466 -2.194157 -0.507887 11 1 0 -1.327349 -2.714207 0.279025 12 1 0 -2.556130 -2.823367 -1.033133 13 6 0 -3.298461 -0.748776 -2.671309 14 1 0 -3.615188 -1.778339 -2.574136 15 1 0 -3.810816 -0.220884 -3.462858 16 1 0 -2.338161 1.744958 -2.967278 17 8 0 -0.245450 0.828323 -2.732073 18 16 0 0.673615 -0.001309 -1.937089 19 8 0 1.081072 -1.358051 -2.102676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479395 0.000000 3 C 2.505365 1.487026 0.000000 4 C 2.750356 2.510917 1.487777 0.000000 5 C 2.418695 2.883285 2.489210 1.392813 0.000000 6 C 1.387096 2.478222 2.866648 2.401918 1.410006 7 H 1.090441 2.191899 3.481643 3.836905 3.411024 8 H 3.400304 3.964096 3.462152 2.160987 1.084396 9 H 2.156033 3.454588 3.952925 3.387902 2.164797 10 C 2.460848 1.341373 2.490596 3.774530 4.203900 11 H 2.729017 2.134569 3.488874 4.645374 4.855205 12 H 3.466922 2.138087 2.778904 4.232158 4.901915 13 C 3.771552 2.498564 1.339955 2.458819 3.658525 14 H 4.232519 2.789313 2.135738 3.467845 4.575408 15 H 4.640848 3.496109 2.135861 2.722990 4.021516 16 H 3.828194 3.488231 2.211763 1.091749 2.166677 17 O 2.871392 2.943738 2.496188 1.915756 2.483619 18 S 2.326613 2.732210 3.044654 2.943984 3.134524 19 O 2.991702 3.052145 3.645723 4.025899 4.400091 6 7 8 9 10 6 C 0.000000 7 H 2.155443 0.000000 8 H 2.170991 4.306621 0.000000 9 H 1.090434 2.493226 2.494585 0.000000 10 C 3.660759 2.668556 5.277076 4.514083 0.000000 11 H 4.031846 2.483345 5.909126 4.696673 1.080037 12 H 4.574537 3.747447 5.958509 5.488523 1.079594 13 C 4.184010 4.664166 4.506570 5.261852 2.976161 14 H 4.885927 4.959361 5.482495 5.946738 2.746990 15 H 4.831228 5.604609 4.680955 5.888994 4.056709 16 H 3.397148 4.908659 2.512342 4.296763 4.669064 17 O 2.898729 3.718008 3.157874 3.741593 4.082659 18 S 2.834122 2.797881 3.937993 3.524361 3.638315 19 O 3.934227 3.110453 5.293767 4.613280 3.442955 11 12 13 14 15 11 H 0.000000 12 H 1.800993 0.000000 13 C 4.056189 2.745651 0.000000 14 H 3.774994 2.142049 1.081554 0.000000 15 H 5.136727 3.775013 1.080615 1.803820 0.000000 16 H 5.607528 4.965684 2.688584 3.768154 2.505763 17 O 4.773545 4.643325 3.436832 4.263187 3.787706 18 S 4.034208 4.383194 4.107941 4.685883 4.741973 19 O 3.648582 4.064518 4.458124 4.738542 5.203251 16 17 18 19 16 H 0.000000 17 O 2.296732 0.000000 18 S 3.630638 1.471383 0.000000 19 O 4.697590 2.633635 1.426250 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271023 0.100851 1.455751 2 6 0 0.776360 0.801900 0.681071 3 6 0 1.421094 -0.004892 -0.388812 4 6 0 0.903359 -1.392180 -0.533255 5 6 0 0.393257 -2.054069 0.581029 6 6 0 -0.218575 -1.278977 1.587514 7 1 0 -0.821991 0.704302 2.177791 8 1 0 0.330510 -3.136343 0.606748 9 1 0 -0.748922 -1.778004 2.399149 10 6 0 1.116779 2.070232 0.954438 11 1 0 0.646126 2.656478 1.729861 12 1 0 1.880552 2.613963 0.419150 13 6 0 2.407698 0.443090 -1.177104 14 1 0 2.828120 1.436502 -1.098768 15 1 0 2.863861 -0.149638 -1.957051 16 1 0 1.197293 -1.944478 -1.427953 17 8 0 -0.790718 -0.814067 -1.215903 18 16 0 -1.620557 0.120458 -0.439374 19 8 0 -1.886823 1.508338 -0.631938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2964430 1.1008383 0.9362266 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 349.5601604368 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\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001921 0.002278 0.001681 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953722791019E-02 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0003 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 0.000081157 -0.000161319 -0.000042596 2 6 0.000018505 -0.000024410 -0.000065174 3 6 0.000099600 -0.000048782 -0.000019048 4 6 -0.000198205 -0.000140628 -0.000173119 5 6 0.000104953 0.000090938 0.000336471 6 6 -0.000093140 0.000292834 -0.000050544 7 1 0.000014055 -0.000010492 -0.000004035 8 1 0.000053288 0.000012050 -0.000008280 9 1 0.000009236 0.000017225 -0.000019475 10 6 -0.000006516 0.000003636 0.000008748 11 1 0.000002334 -0.000001137 -0.000002980 12 1 -0.000000851 -0.000001422 0.000000340 13 6 -0.000024335 0.000009710 0.000031908 14 1 -0.000003451 0.000000285 0.000001085 15 1 0.000002540 -0.000001191 -0.000002774 16 1 0.000048030 -0.000064055 -0.000071754 17 8 -0.000121235 0.000369381 -0.000127459 18 16 -0.000052671 -0.000284115 0.000240904 19 8 0.000066705 -0.000058510 -0.000032220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369381 RMS 0.000111307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381788 RMS 0.000084203 Search for a saddle point. Step number 7 out of a maximum of 98 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 --- -0.06606 0.00006 0.01015 0.01095 0.01338 Eigenvalues --- 0.01696 0.01837 0.01915 0.02003 0.02139 Eigenvalues --- 0.02390 0.02841 0.03770 0.04392 0.04503 Eigenvalues --- 0.04822 0.06433 0.07858 0.08505 0.08587 Eigenvalues --- 0.08603 0.10162 0.10486 0.10696 0.10810 Eigenvalues --- 0.10927 0.13527 0.14015 0.14950 0.15466 Eigenvalues --- 0.17927 0.18254 0.26043 0.26398 0.26850 Eigenvalues --- 0.26894 0.27291 0.27930 0.27971 0.28048 Eigenvalues --- 0.34374 0.37165 0.37512 0.39517 0.46296 Eigenvalues --- 0.50321 0.59020 0.61163 0.73160 0.75537 Eigenvalues --- 0.77325 Eigenvectors required to have negative eigenvalues: R10 D5 D1 R18 D6 1 -0.77768 -0.19099 0.18325 0.18085 -0.17480 D27 D17 D28 D2 R11 1 0.16901 -0.16154 0.15895 0.14316 -0.14198 RFO step: Lambda0=7.762355366D-07 Lambda=-3.24474077D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11666564 RMS(Int)= 0.00309397 Iteration 2 RMS(Cart)= 0.00542655 RMS(Int)= 0.00057778 Iteration 3 RMS(Cart)= 0.00001116 RMS(Int)= 0.00057774 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79565 0.00005 0.00000 -0.00140 -0.00164 2.79401 R2 2.62123 0.00022 0.00000 -0.00073 -0.00043 2.62080 R3 2.06063 0.00001 0.00000 -0.00030 -0.00030 2.06033 R4 2.81007 0.00000 0.00000 -0.00007 -0.00064 2.80943 R5 2.53483 0.00000 0.00000 0.00117 0.00117 2.53600 R6 2.81149 0.00000 0.00000 -0.00004 -0.00028 2.81121 R7 2.53215 0.00000 0.00000 -0.00064 -0.00064 2.53151 R8 2.63203 0.00029 0.00000 0.00116 0.00141 2.63345 R9 2.06311 0.00001 0.00000 -0.00142 -0.00142 2.06169 R10 3.62025 -0.00013 0.00000 -0.00153 -0.00153 3.61872 R11 2.66453 -0.00017 0.00000 0.00017 0.00074 2.66527 R12 2.04921 0.00001 0.00000 0.00035 0.00035 2.04957 R13 2.06062 0.00000 0.00000 0.00015 0.00015 2.06077 R14 2.04097 0.00000 0.00000 0.00032 0.00032 2.04129 R15 2.04014 0.00000 0.00000 0.00018 0.00018 2.04032 R16 2.04384 0.00000 0.00000 -0.00030 -0.00030 2.04354 R17 2.04207 0.00000 0.00000 -0.00015 -0.00015 2.04191 R18 2.78051 0.00031 0.00000 -0.00169 -0.00169 2.77883 R19 2.69522 0.00008 0.00000 -0.00170 -0.00170 2.69352 A1 2.08790 0.00003 0.00000 0.01361 0.01203 2.09993 A2 2.02886 -0.00001 0.00000 -0.00036 0.00031 2.02917 A3 2.10216 -0.00001 0.00000 -0.00345 -0.00296 2.09920 A4 2.01154 0.00002 0.00000 0.00062 -0.00208 2.00946 A5 2.11885 -0.00001 0.00000 0.00247 0.00369 2.12254 A6 2.15269 -0.00001 0.00000 -0.00275 -0.00153 2.15115 A7 2.00963 -0.00003 0.00000 0.00046 -0.00243 2.00719 A8 2.16653 0.00001 0.00000 0.00197 0.00300 2.16953 A9 2.10697 0.00002 0.00000 -0.00285 -0.00181 2.10516 A10 2.08621 0.00004 0.00000 -0.01436 -0.01550 2.07071 A11 2.04608 0.00000 0.00000 0.00657 0.00725 2.05333 A12 1.63177 -0.00013 0.00000 0.02392 0.02397 1.65574 A13 2.11043 -0.00002 0.00000 0.01073 0.01119 2.12163 A14 1.67561 -0.00003 0.00000 0.00450 0.00473 1.68034 A15 1.66968 0.00008 0.00000 -0.03803 -0.03806 1.63161 A16 2.05868 -0.00001 0.00000 -0.00064 -0.00125 2.05743 A17 2.11117 0.00003 0.00000 -0.00069 -0.00048 2.11068 A18 2.10203 -0.00002 0.00000 -0.00161 -0.00137 2.10066 A19 2.08912 -0.00003 0.00000 0.00275 0.00222 2.09135 A20 2.10314 0.00003 0.00000 -0.00085 -0.00062 2.10252 A21 2.08379 0.00000 0.00000 -0.00305 -0.00277 2.08102 A22 2.15193 0.00000 0.00000 0.00024 0.00024 2.15216 A23 2.15882 0.00000 0.00000 0.00012 0.00012 2.15894 A24 1.97240 0.00000 0.00000 -0.00038 -0.00038 1.97202 A25 2.15398 0.00000 0.00000 0.00047 0.00047 2.15444 A26 2.15561 0.00000 0.00000 0.00016 0.00016 2.15577 A27 1.97359 0.00000 0.00000 -0.00062 -0.00062 1.97297 A28 2.09709 -0.00038 0.00000 0.00022 0.00022 2.09731 A29 2.28113 0.00002 0.00000 0.01148 0.01148 2.29261 D1 0.47635 0.00001 0.00000 -0.11400 -0.11393 0.36243 D2 -2.64993 0.00000 0.00000 -0.13764 -0.13768 -2.78762 D3 -3.04074 0.00002 0.00000 -0.08751 -0.08726 -3.12800 D4 0.11616 0.00001 0.00000 -0.11114 -0.11102 0.00514 D5 -0.49226 -0.00001 0.00000 0.02252 0.02303 -0.46923 D6 2.77816 0.00004 0.00000 0.03307 0.03332 2.81147 D7 3.04079 -0.00002 0.00000 -0.00598 -0.00559 3.03520 D8 0.02802 0.00003 0.00000 0.00456 0.00470 0.03272 D9 0.01403 -0.00001 0.00000 0.14774 0.14763 0.16166 D10 -3.11623 -0.00001 0.00000 0.19096 0.19094 -2.92529 D11 3.13998 0.00000 0.00000 0.17194 0.17187 -2.97133 D12 0.00972 -0.00001 0.00000 0.21515 0.21519 0.22490 D13 -0.01966 0.00000 0.00000 0.02128 0.02133 0.00167 D14 3.13213 0.00000 0.00000 0.02331 0.02336 -3.12770 D15 3.13851 -0.00001 0.00000 -0.00434 -0.00439 3.13412 D16 0.00711 0.00000 0.00000 -0.00231 -0.00236 0.00475 D17 -0.51371 0.00002 0.00000 -0.10442 -0.10426 -0.61797 D18 2.92669 -0.00007 0.00000 -0.11696 -0.11699 2.80970 D19 1.21276 -0.00009 0.00000 -0.08742 -0.08756 1.12520 D20 2.61697 0.00003 0.00000 -0.14600 -0.14580 2.47117 D21 -0.22581 -0.00006 0.00000 -0.15854 -0.15853 -0.38434 D22 -1.93974 -0.00008 0.00000 -0.12900 -0.12910 -2.06884 D23 0.00682 0.00001 0.00000 -0.00950 -0.00957 -0.00275 D24 -3.13288 0.00001 0.00000 -0.00985 -0.00992 3.14038 D25 -3.12284 0.00000 0.00000 0.03598 0.03605 -3.08679 D26 0.02064 0.00000 0.00000 0.03563 0.03570 0.05634 D27 0.53308 -0.00002 0.00000 0.01273 0.01229 0.54537 D28 -2.76889 -0.00008 0.00000 -0.00812 -0.00836 -2.77725 D29 -2.91857 0.00007 0.00000 0.02480 0.02460 -2.89397 D30 0.06264 0.00002 0.00000 0.00394 0.00396 0.06660 D31 -1.16810 0.00014 0.00000 -0.01514 -0.01531 -1.18340 D32 1.81312 0.00008 0.00000 -0.03600 -0.03595 1.77717 D33 -0.98408 0.00014 0.00000 0.02103 0.02138 -0.96270 D34 1.11374 0.00016 0.00000 0.01082 0.01030 1.12403 D35 -3.04048 0.00015 0.00000 0.01554 0.01572 -3.02476 D36 -0.02229 0.00003 0.00000 0.02565 0.02567 0.00337 D37 2.99191 -0.00001 0.00000 0.01538 0.01567 3.00758 D38 -3.00438 0.00008 0.00000 0.04631 0.04610 -2.95828 D39 0.00982 0.00004 0.00000 0.03604 0.03610 0.04592 D40 1.84781 0.00011 0.00000 0.06445 0.06445 1.91226 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.331553 0.001800 NO RMS Displacement 0.117994 0.001200 NO Predicted change in Energy=-2.099925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735864 -0.063680 -0.004142 2 6 0 -1.633599 -0.904044 -0.825057 3 6 0 -2.379458 -0.179964 -1.887900 4 6 0 -1.953459 1.228445 -2.106882 5 6 0 -1.550368 1.983128 -1.006889 6 6 0 -0.929564 1.307879 0.064499 7 1 0 -0.169722 -0.578399 0.772555 8 1 0 -1.555201 3.067115 -1.042511 9 1 0 -0.492614 1.887959 0.878006 10 6 0 -1.745732 -2.225068 -0.617050 11 1 0 -1.199217 -2.753222 0.150558 12 1 0 -2.380679 -2.872061 -1.203545 13 6 0 -3.406261 -0.696956 -2.575628 14 1 0 -3.785312 -1.697459 -2.418369 15 1 0 -3.940294 -0.158471 -3.345301 16 1 0 -2.226051 1.698525 -3.052923 17 8 0 -0.192233 0.774198 -2.705849 18 16 0 0.682211 -0.057915 -1.866039 19 8 0 1.135203 -1.400671 -2.019101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478526 0.000000 3 C 2.502692 1.486685 0.000000 4 C 2.752024 2.508564 1.487630 0.000000 5 C 2.420401 2.894089 2.478414 1.393561 0.000000 6 C 1.386869 2.485875 2.850918 2.401992 1.410401 7 H 1.090281 2.191197 3.481337 3.838953 3.410868 8 H 3.398735 3.977881 3.455084 2.161528 1.084583 9 H 2.155517 3.463748 3.935318 3.388006 2.163500 10 C 2.463145 1.341993 2.489803 3.766895 4.230727 11 H 2.733544 2.135409 3.488543 4.638813 4.888353 12 H 3.468571 2.138802 2.777720 4.220507 4.929599 13 C 3.760930 2.499943 1.339617 2.457138 3.617752 14 H 4.218632 2.792494 2.135559 3.466067 4.531442 15 H 4.630410 3.496906 2.135577 2.721163 3.970688 16 H 3.823753 3.476745 2.215747 1.090998 2.173431 17 O 2.880416 2.903689 2.522582 1.914947 2.488476 18 S 2.340434 2.676295 3.064179 2.942701 3.144584 19 O 3.057531 3.055920 3.722927 4.057067 4.436999 6 7 8 9 10 6 C 0.000000 7 H 2.153311 0.000000 8 H 2.170669 4.301603 0.000000 9 H 1.090511 2.489639 2.491563 0.000000 10 C 3.689492 2.669518 5.312675 4.552196 0.000000 11 H 4.070953 2.485276 5.952013 4.750687 1.080207 12 H 4.602778 3.748892 5.998430 5.527698 1.079692 13 C 4.138074 4.658280 4.465994 5.205643 2.988061 14 H 4.832389 4.950433 5.437605 5.879046 2.771825 15 H 4.779269 5.599133 4.625572 5.823290 4.065745 16 H 3.398794 4.903790 2.522863 4.300337 4.643142 17 O 2.916042 3.732200 3.143541 3.764932 3.971402 18 S 2.861851 2.821147 3.930652 3.563204 3.485891 19 O 3.992605 3.189404 5.305951 4.675266 3.308347 11 12 13 14 15 11 H 0.000000 12 H 1.800991 0.000000 13 C 4.065877 2.768666 0.000000 14 H 3.794985 2.197381 1.081395 0.000000 15 H 5.144634 3.792504 1.080535 1.803248 0.000000 16 H 5.579850 4.932988 2.712755 3.790338 2.544120 17 O 4.649276 4.510146 3.537121 4.370578 3.914937 18 S 3.856308 4.211842 4.198511 4.790818 4.854470 19 O 3.462128 3.897634 4.629236 4.945601 5.390968 16 17 18 19 16 H 0.000000 17 O 2.260809 0.000000 18 S 3.598856 1.470492 0.000000 19 O 4.687413 2.638894 1.425350 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255108 0.000831 1.473803 2 6 0 0.611613 0.894695 0.676406 3 6 0 1.433358 0.217080 -0.360805 4 6 0 1.104344 -1.216053 -0.586469 5 6 0 0.717269 -1.992334 0.504207 6 6 0 0.023115 -1.355482 1.553874 7 1 0 -0.875738 0.480283 2.231203 8 1 0 0.791954 -3.073900 0.473258 9 1 0 -0.400256 -1.960316 2.356461 10 6 0 0.633409 2.220644 0.882148 11 1 0 0.031777 2.714731 1.630989 12 1 0 1.243257 2.905357 0.312070 13 6 0 2.445372 0.796734 -1.019897 14 1 0 2.755289 1.819661 -0.855624 15 1 0 3.035271 0.291538 -1.771131 16 1 0 1.434375 -1.670001 -1.522037 17 8 0 -0.663471 -0.876037 -1.239338 18 16 0 -1.613675 -0.099288 -0.429327 19 8 0 -2.146200 1.211608 -0.601357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3222536 1.0973842 0.9186733 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 349.4136746860 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\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996683 -0.010413 0.006939 -0.080411 Ang= -9.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100701148011E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 1.0003 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 -0.000765788 0.000067683 0.000485567 2 6 -0.000189038 -0.000736190 0.000191791 3 6 -0.001516928 0.000201897 0.000346268 4 6 0.000993589 0.001314763 0.000875826 5 6 0.000347018 -0.000206288 -0.002828587 6 6 0.001106443 -0.001681579 0.000089164 7 1 0.000133862 0.000021998 -0.000183405 8 1 -0.000659946 -0.000089156 0.000330468 9 1 -0.000150298 -0.000169300 0.000138125 10 6 -0.000819254 0.000394548 0.000291895 11 1 -0.000028839 -0.000001123 0.000015056 12 1 -0.000018463 0.000079864 0.000026116 13 6 0.000845983 -0.000522245 -0.000357875 14 1 0.000100487 0.000003971 -0.000010459 15 1 -0.000019131 0.000055045 0.000046149 16 1 -0.001520568 0.000402792 0.000510597 17 8 0.000964732 -0.001645865 0.000949114 18 16 0.002366052 0.001800967 -0.001723634 19 8 -0.001169913 0.000708218 0.000807824 ------------------------------------------------------------------- Cartesian Forces: Max 0.002828587 RMS 0.000878080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002947064 RMS 0.000922383 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06443 0.00210 0.01021 0.01099 0.01335 Eigenvalues --- 0.01695 0.01833 0.01916 0.01996 0.02142 Eigenvalues --- 0.02386 0.02841 0.03779 0.04394 0.04504 Eigenvalues --- 0.04860 0.06428 0.07861 0.08512 0.08592 Eigenvalues --- 0.08615 0.10165 0.10495 0.10694 0.10812 Eigenvalues --- 0.10939 0.13508 0.14044 0.14928 0.15456 Eigenvalues --- 0.17910 0.18361 0.26036 0.26401 0.26850 Eigenvalues --- 0.26893 0.27283 0.27930 0.27973 0.28048 Eigenvalues --- 0.34517 0.37160 0.37518 0.39451 0.46290 Eigenvalues --- 0.50326 0.59018 0.61165 0.73144 0.75528 Eigenvalues --- 0.77325 Eigenvectors required to have negative eigenvalues: R10 D5 D1 R18 D6 1 -0.77633 -0.19448 0.19235 0.18021 -0.17910 D27 D28 D2 D17 R11 1 0.16708 0.15875 0.15452 -0.15280 -0.14128 RFO step: Lambda0=4.579813404D-05 Lambda=-9.31967973D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08158576 RMS(Int)= 0.00145531 Iteration 2 RMS(Cart)= 0.00256548 RMS(Int)= 0.00027188 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00027188 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79401 -0.00038 0.00000 0.00132 0.00120 2.79520 R2 2.62080 -0.00039 0.00000 0.00085 0.00100 2.62180 R3 2.06033 -0.00007 0.00000 0.00026 0.00026 2.06060 R4 2.80943 -0.00042 0.00000 0.00066 0.00038 2.80981 R5 2.53600 -0.00034 0.00000 -0.00102 -0.00102 2.53498 R6 2.81121 0.00100 0.00000 0.00092 0.00081 2.81202 R7 2.53151 -0.00037 0.00000 0.00030 0.00030 2.53180 R8 2.63345 -0.00203 0.00000 -0.00073 -0.00061 2.63284 R9 2.06169 0.00011 0.00000 0.00120 0.00120 2.06288 R10 3.61872 0.00177 0.00000 0.00077 0.00077 3.61950 R11 2.66527 0.00183 0.00000 -0.00112 -0.00085 2.66442 R12 2.04957 -0.00010 0.00000 -0.00049 -0.00049 2.04908 R13 2.06077 -0.00005 0.00000 -0.00008 -0.00008 2.06068 R14 2.04129 0.00000 0.00000 -0.00021 -0.00021 2.04108 R15 2.04032 -0.00005 0.00000 -0.00017 -0.00017 2.04016 R16 2.04354 -0.00004 0.00000 0.00021 0.00021 2.04375 R17 2.04191 0.00000 0.00000 0.00011 0.00011 2.04202 R18 2.77883 -0.00123 0.00000 0.00226 0.00226 2.78108 R19 2.69352 -0.00113 0.00000 0.00125 0.00125 2.69478 A1 2.09993 -0.00038 0.00000 -0.00756 -0.00831 2.09162 A2 2.02917 0.00020 0.00000 -0.00073 -0.00042 2.02875 A3 2.09920 0.00015 0.00000 0.00177 0.00200 2.10119 A4 2.00946 -0.00046 0.00000 0.00301 0.00171 2.01117 A5 2.12254 0.00066 0.00000 -0.00284 -0.00227 2.12027 A6 2.15115 -0.00020 0.00000 -0.00002 0.00055 2.15170 A7 2.00719 0.00107 0.00000 0.00409 0.00275 2.00994 A8 2.16953 -0.00097 0.00000 -0.00352 -0.00302 2.16651 A9 2.10516 -0.00010 0.00000 0.00078 0.00127 2.10644 A10 2.07071 -0.00036 0.00000 0.01089 0.01033 2.08103 A11 2.05333 -0.00077 0.00000 -0.00741 -0.00713 2.04619 A12 1.65574 0.00295 0.00000 -0.01244 -0.01239 1.64335 A13 2.12163 0.00090 0.00000 -0.00760 -0.00739 2.11423 A14 1.68034 -0.00208 0.00000 -0.00779 -0.00768 1.67266 A15 1.63161 0.00002 0.00000 0.03378 0.03378 1.66539 A16 2.05743 -0.00062 0.00000 0.00059 0.00030 2.05773 A17 2.11068 0.00021 0.00000 0.00098 0.00106 2.11174 A18 2.10066 0.00050 0.00000 0.00131 0.00139 2.10205 A19 2.09135 0.00088 0.00000 -0.00042 -0.00068 2.09067 A20 2.10252 -0.00047 0.00000 -0.00033 -0.00023 2.10229 A21 2.08102 -0.00029 0.00000 0.00191 0.00204 2.08306 A22 2.15216 0.00005 0.00000 -0.00015 -0.00015 2.15201 A23 2.15894 -0.00008 0.00000 -0.00019 -0.00019 2.15875 A24 1.97202 0.00003 0.00000 0.00035 0.00035 1.97237 A25 2.15444 -0.00006 0.00000 -0.00050 -0.00050 2.15394 A26 2.15577 -0.00001 0.00000 -0.00002 -0.00002 2.15575 A27 1.97297 0.00007 0.00000 0.00052 0.00052 1.97349 A28 2.09731 0.00254 0.00000 0.00194 0.00194 2.09925 A29 2.29261 0.00039 0.00000 -0.00833 -0.00833 2.28427 D1 0.36243 0.00022 0.00000 0.07853 0.07852 0.44095 D2 -2.78762 0.00025 0.00000 0.09686 0.09683 -2.69079 D3 -3.12800 0.00016 0.00000 0.05901 0.05910 -3.06891 D4 0.00514 0.00019 0.00000 0.07734 0.07740 0.08254 D5 -0.46923 0.00042 0.00000 -0.01564 -0.01541 -0.48463 D6 2.81147 -0.00053 0.00000 -0.02543 -0.02529 2.78618 D7 3.03520 0.00047 0.00000 0.00526 0.00543 3.04063 D8 0.03272 -0.00047 0.00000 -0.00452 -0.00446 0.02826 D9 0.16166 -0.00079 0.00000 -0.10149 -0.10150 0.06016 D10 -2.92529 -0.00076 0.00000 -0.12986 -0.12984 -3.05514 D11 -2.97133 -0.00082 0.00000 -0.12014 -0.12016 -3.09149 D12 0.22490 -0.00079 0.00000 -0.14850 -0.14850 0.07640 D13 0.00167 0.00001 0.00000 -0.01591 -0.01589 -0.01422 D14 -3.12770 -0.00005 0.00000 -0.01697 -0.01695 3.13854 D15 3.13412 0.00004 0.00000 0.00394 0.00392 3.13804 D16 0.00475 -0.00002 0.00000 0.00288 0.00286 0.00761 D17 -0.61797 0.00027 0.00000 0.07032 0.07037 -0.54760 D18 2.80970 0.00098 0.00000 0.08693 0.08689 2.89659 D19 1.12520 -0.00052 0.00000 0.05623 0.05616 1.18136 D20 2.47117 0.00021 0.00000 0.09740 0.09750 2.56868 D21 -0.38434 0.00091 0.00000 0.11400 0.11402 -0.27032 D22 -2.06884 -0.00058 0.00000 0.08331 0.08329 -1.98555 D23 -0.00275 -0.00006 0.00000 0.00570 0.00565 0.00291 D24 3.14038 -0.00006 0.00000 0.00625 0.00620 -3.13660 D25 -3.08679 -0.00006 0.00000 -0.02426 -0.02421 -3.11100 D26 0.05634 -0.00005 0.00000 -0.02371 -0.02366 0.03267 D27 0.54537 0.00015 0.00000 -0.00616 -0.00636 0.53901 D28 -2.77725 0.00078 0.00000 0.01189 0.01179 -2.76545 D29 -2.89397 -0.00088 0.00000 -0.02324 -0.02333 -2.91730 D30 0.06660 -0.00025 0.00000 -0.00519 -0.00518 0.06142 D31 -1.18340 -0.00200 0.00000 0.01051 0.01044 -1.17296 D32 1.77717 -0.00137 0.00000 0.02856 0.02859 1.80576 D33 -0.96270 -0.00205 0.00000 -0.02047 -0.02028 -0.98298 D34 1.12403 -0.00224 0.00000 -0.01279 -0.01302 1.11101 D35 -3.02476 -0.00161 0.00000 -0.01592 -0.01588 -3.04064 D36 0.00337 -0.00092 0.00000 -0.01948 -0.01945 -0.01608 D37 3.00758 0.00001 0.00000 -0.01000 -0.00986 2.99772 D38 -2.95828 -0.00151 0.00000 -0.03739 -0.03746 -2.99574 D39 0.04592 -0.00059 0.00000 -0.02790 -0.02787 0.01806 D40 1.91226 -0.00225 0.00000 -0.05486 -0.05486 1.85740 Item Value Threshold Converged? Maximum Force 0.002947 0.000450 NO RMS Force 0.000922 0.000300 NO Maximum Displacement 0.241655 0.001800 NO RMS Displacement 0.081492 0.001200 NO Predicted change in Energy=-5.109562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691966 -0.080246 -0.034791 2 6 0 -1.640827 -0.905347 -0.813751 3 6 0 -2.369900 -0.185739 -1.891459 4 6 0 -1.978367 1.237608 -2.078811 5 6 0 -1.550948 1.976358 -0.977594 6 6 0 -0.884324 1.290586 0.058406 7 1 0 -0.097073 -0.605874 0.712761 8 1 0 -1.589349 3.059989 -0.983203 9 1 0 -0.421203 1.860101 0.864812 10 6 0 -1.824174 -2.206273 -0.542703 11 1 0 -1.292413 -2.730046 0.237999 12 1 0 -2.508558 -2.840448 -1.085830 13 6 0 -3.336498 -0.733320 -2.640349 14 1 0 -3.674679 -1.753876 -2.523055 15 1 0 -3.856972 -0.202184 -3.424366 16 1 0 -2.308901 1.730261 -2.995162 17 8 0 -0.224583 0.815563 -2.722791 18 16 0 0.686259 -0.006705 -1.910323 19 8 0 1.106262 -1.361069 -2.061360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479158 0.000000 3 C 2.504757 1.486889 0.000000 4 C 2.751288 2.511288 1.488058 0.000000 5 C 2.419989 2.887758 2.486060 1.393240 0.000000 6 C 1.387396 2.480943 2.861546 2.401548 1.409952 7 H 1.090420 2.191598 3.481985 3.838042 3.411593 8 H 3.400861 3.969290 3.459616 2.161658 1.084327 9 H 2.155816 3.457277 3.947140 3.387798 2.164324 10 C 2.461679 1.341451 2.489884 3.774086 4.214046 11 H 2.730640 2.134735 3.488419 4.645473 4.867724 12 H 3.467478 2.138129 2.777723 4.230562 4.912265 13 C 3.769482 2.498270 1.339773 2.458536 3.646272 14 H 4.229548 2.788956 2.135513 3.467536 4.562163 15 H 4.639111 3.495862 2.135757 2.722623 4.006305 16 H 3.828343 3.485873 2.211998 1.091631 2.169248 17 O 2.871630 2.934572 2.509204 1.915357 2.480403 18 S 2.328633 2.724952 3.061457 2.945664 3.131711 19 O 2.996851 3.051346 3.673414 4.033406 4.401560 6 7 8 9 10 6 C 0.000000 7 H 2.155111 0.000000 8 H 2.170898 4.306011 0.000000 9 H 1.090468 2.491829 2.493884 0.000000 10 C 3.670514 2.668398 5.289868 4.526017 0.000000 11 H 4.045278 2.483213 5.924864 4.713953 1.080093 12 H 4.583978 3.747467 5.972490 5.500656 1.079604 13 C 4.170447 4.664061 4.493090 5.245087 2.976044 14 H 4.870192 4.958597 5.467454 5.926515 2.747877 15 H 4.816087 5.604965 4.662957 5.869802 4.056184 16 H 3.398089 4.909012 2.516727 4.298798 4.663241 17 O 2.897578 3.720182 3.150588 3.741739 4.054993 18 S 2.832947 2.802353 3.929702 3.523182 3.607044 19 O 3.935367 3.116742 5.289093 4.612111 3.407073 11 12 13 14 15 11 H 0.000000 12 H 1.801032 0.000000 13 C 4.055871 2.746271 0.000000 14 H 3.775117 2.146181 1.081508 0.000000 15 H 5.136143 3.774574 1.080593 1.803703 0.000000 16 H 5.601867 4.957498 2.692782 3.771929 2.512982 17 O 4.741084 4.611138 3.477046 4.306400 3.836961 18 S 3.993372 4.349338 4.152528 4.737703 4.792858 19 O 3.593715 4.025809 4.524093 4.819218 5.275841 16 17 18 19 16 H 0.000000 17 O 2.292431 0.000000 18 S 3.628348 1.471687 0.000000 19 O 4.700175 2.635596 1.426014 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274171 0.094471 1.454296 2 6 0 0.740412 0.832845 0.671140 3 6 0 1.434809 0.037766 -0.375999 4 6 0 0.949904 -1.360108 -0.534528 5 6 0 0.456531 -2.039394 0.577349 6 6 0 -0.177251 -1.283380 1.584686 7 1 0 -0.842986 0.678430 2.178491 8 1 0 0.420960 -3.122916 0.599269 9 1 0 -0.690250 -1.799089 2.397087 10 6 0 1.008023 2.124914 0.912871 11 1 0 0.501560 2.703597 1.671306 12 1 0 1.742193 2.696916 0.365740 13 6 0 2.447690 0.498927 -1.121917 14 1 0 2.852935 1.496881 -1.024317 15 1 0 2.942441 -0.086420 -1.883672 16 1 0 1.259798 -1.897613 -1.432700 17 8 0 -0.761091 -0.836857 -1.218118 18 16 0 -1.625813 0.066076 -0.441697 19 8 0 -1.950075 1.441451 -0.633312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3069071 1.0982827 0.9280912 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 349.4816869725 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\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997907 0.012457 -0.002713 0.063398 Ang= 7.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.956822537393E-02 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 1.0003 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 0.000046044 0.000208115 -0.000148103 2 6 0.000105666 0.000122052 -0.000019030 3 6 0.000002485 0.000152568 0.000122704 4 6 0.000105491 -0.000102402 0.000142919 5 6 0.000031258 -0.000070221 -0.000150393 6 6 -0.000101635 -0.000133150 0.000196672 7 1 0.000041705 -0.000013516 -0.000040153 8 1 -0.000045601 0.000004074 0.000009548 9 1 0.000008427 -0.000003196 0.000009898 10 6 -0.000093691 -0.000001335 0.000162871 11 1 0.000008739 -0.000000489 -0.000004017 12 1 -0.000005162 -0.000011290 0.000003738 13 6 0.000167952 -0.000066820 -0.000285334 14 1 -0.000007090 -0.000004660 -0.000009424 15 1 -0.000009192 -0.000003303 0.000004931 16 1 0.000008445 0.000069536 0.000081711 17 8 -0.000084596 -0.000190677 0.000075396 18 16 -0.000141414 0.000087153 -0.000135453 19 8 -0.000037832 -0.000042436 -0.000018483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285334 RMS 0.000096933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395552 RMS 0.000105124 Search for a saddle point. Step number 9 out of a maximum of 98 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06558 0.00192 0.00962 0.01098 0.01215 Eigenvalues --- 0.01688 0.01833 0.01914 0.01992 0.02148 Eigenvalues --- 0.02412 0.02844 0.03787 0.04396 0.04508 Eigenvalues --- 0.04875 0.06421 0.07852 0.08517 0.08593 Eigenvalues --- 0.08632 0.10166 0.10490 0.10696 0.10811 Eigenvalues --- 0.10931 0.13530 0.14111 0.14949 0.15489 Eigenvalues --- 0.17925 0.18506 0.26043 0.26402 0.26850 Eigenvalues --- 0.26894 0.27291 0.27930 0.27974 0.28048 Eigenvalues --- 0.34423 0.37170 0.37518 0.39517 0.46300 Eigenvalues --- 0.50321 0.59035 0.61138 0.73176 0.75536 Eigenvalues --- 0.77325 Eigenvectors required to have negative eigenvalues: R10 D1 D5 R18 D6 1 -0.77675 0.19381 -0.19379 0.18043 -0.17651 D27 D28 D2 D17 R11 1 0.16660 0.15697 0.15661 -0.15080 -0.14220 RFO step: Lambda0=9.555123207D-08 Lambda=-8.60907599D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04600435 RMS(Int)= 0.00043299 Iteration 2 RMS(Cart)= 0.00077083 RMS(Int)= 0.00008160 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00008160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79520 -0.00003 0.00000 0.00041 0.00039 2.79559 R2 2.62180 -0.00021 0.00000 -0.00167 -0.00163 2.62017 R3 2.06060 0.00000 0.00000 0.00002 0.00002 2.06062 R4 2.80981 0.00006 0.00000 0.00043 0.00036 2.81018 R5 2.53498 0.00006 0.00000 0.00002 0.00002 2.53499 R6 2.81202 -0.00019 0.00000 -0.00123 -0.00127 2.81075 R7 2.53180 0.00008 0.00000 0.00059 0.00059 2.53239 R8 2.63284 -0.00007 0.00000 -0.00173 -0.00170 2.63114 R9 2.06288 -0.00004 0.00000 0.00014 0.00014 2.06302 R10 3.61950 -0.00018 0.00000 0.00249 0.00249 3.62199 R11 2.66442 -0.00002 0.00000 0.00076 0.00083 2.66525 R12 2.04908 0.00001 0.00000 0.00026 0.00026 2.04934 R13 2.06068 0.00001 0.00000 -0.00010 -0.00010 2.06058 R14 2.04108 0.00000 0.00000 -0.00012 -0.00012 2.04096 R15 2.04016 0.00001 0.00000 0.00000 0.00000 2.04016 R16 2.04375 0.00001 0.00000 0.00009 0.00009 2.04384 R17 2.04202 0.00000 0.00000 0.00004 0.00004 2.04206 R18 2.78108 -0.00022 0.00000 -0.00182 -0.00182 2.77926 R19 2.69478 0.00003 0.00000 0.00047 0.00047 2.69525 A1 2.09162 0.00003 0.00000 -0.00348 -0.00368 2.08794 A2 2.02875 -0.00002 0.00000 0.00002 0.00011 2.02887 A3 2.10119 -0.00001 0.00000 0.00093 0.00100 2.10220 A4 2.01117 0.00006 0.00000 0.00095 0.00059 2.01176 A5 2.12027 -0.00012 0.00000 -0.00232 -0.00215 2.11812 A6 2.15170 0.00006 0.00000 0.00133 0.00150 2.15320 A7 2.00994 -0.00012 0.00000 -0.00022 -0.00065 2.00929 A8 2.16651 0.00014 0.00000 0.00040 0.00054 2.16705 A9 2.10644 -0.00001 0.00000 0.00026 0.00039 2.10683 A10 2.08103 0.00006 0.00000 0.00733 0.00717 2.08820 A11 2.04619 0.00009 0.00000 0.00078 0.00085 2.04704 A12 1.64335 -0.00040 0.00000 -0.01666 -0.01668 1.62667 A13 2.11423 -0.00014 0.00000 -0.00523 -0.00518 2.10906 A14 1.67266 0.00037 0.00000 0.00578 0.00585 1.67850 A15 1.66539 -0.00002 0.00000 0.00111 0.00111 1.66650 A16 2.05773 0.00008 0.00000 0.00154 0.00146 2.05919 A17 2.11174 -0.00004 0.00000 -0.00080 -0.00077 2.11097 A18 2.10205 -0.00004 0.00000 -0.00043 -0.00038 2.10167 A19 2.09067 -0.00010 0.00000 -0.00216 -0.00223 2.08844 A20 2.10229 0.00003 0.00000 0.00141 0.00144 2.10374 A21 2.08306 0.00006 0.00000 0.00071 0.00075 2.08380 A22 2.15201 -0.00001 0.00000 -0.00016 -0.00016 2.15186 A23 2.15875 0.00001 0.00000 0.00019 0.00019 2.15894 A24 1.97237 0.00000 0.00000 -0.00003 -0.00003 1.97235 A25 2.15394 0.00001 0.00000 0.00018 0.00018 2.15412 A26 2.15575 0.00000 0.00000 -0.00021 -0.00021 2.15554 A27 1.97349 -0.00001 0.00000 0.00003 0.00003 1.97352 A28 2.09925 -0.00006 0.00000 -0.00391 -0.00391 2.09534 A29 2.28427 -0.00011 0.00000 -0.00413 -0.00413 2.28014 D1 0.44095 0.00006 0.00000 0.04058 0.04060 0.48155 D2 -2.69079 0.00010 0.00000 0.04517 0.04517 -2.64562 D3 -3.06891 0.00003 0.00000 0.03357 0.03360 -3.03530 D4 0.08254 0.00007 0.00000 0.03815 0.03817 0.12072 D5 -0.48463 -0.00008 0.00000 -0.00817 -0.00809 -0.49272 D6 2.78618 0.00001 0.00000 -0.00781 -0.00779 2.77839 D7 3.04063 -0.00005 0.00000 -0.00061 -0.00054 3.04009 D8 0.02826 0.00004 0.00000 -0.00025 -0.00024 0.02802 D9 0.06016 -0.00001 0.00000 -0.05475 -0.05475 0.00541 D10 -3.05514 -0.00006 0.00000 -0.07397 -0.07398 -3.12912 D11 -3.09149 -0.00005 0.00000 -0.05945 -0.05944 3.13225 D12 0.07640 -0.00010 0.00000 -0.07867 -0.07868 -0.00228 D13 -0.01422 -0.00003 0.00000 -0.00527 -0.00526 -0.01947 D14 3.13854 -0.00002 0.00000 -0.00649 -0.00648 3.13206 D15 3.13804 0.00001 0.00000 -0.00030 -0.00030 3.13774 D16 0.00761 0.00002 0.00000 -0.00152 -0.00152 0.00609 D17 -0.54760 0.00004 0.00000 0.04233 0.04235 -0.50525 D18 2.89659 0.00003 0.00000 0.03311 0.03307 2.92966 D19 1.18136 0.00025 0.00000 0.04058 0.04053 1.22189 D20 2.56868 0.00009 0.00000 0.06084 0.06087 2.62954 D21 -0.27032 0.00008 0.00000 0.05162 0.05159 -0.21873 D22 -1.98555 0.00030 0.00000 0.05908 0.05905 -1.92650 D23 0.00291 0.00002 0.00000 0.00588 0.00589 0.00880 D24 -3.13660 0.00002 0.00000 0.00526 0.00526 -3.13134 D25 -3.11100 -0.00003 0.00000 -0.01435 -0.01435 -3.12536 D26 0.03267 -0.00003 0.00000 -0.01497 -0.01498 0.01769 D27 0.53901 -0.00003 0.00000 -0.00971 -0.00979 0.52922 D28 -2.76545 -0.00003 0.00000 -0.00760 -0.00763 -2.77309 D29 -2.91730 0.00002 0.00000 0.00107 0.00100 -2.91630 D30 0.06142 0.00002 0.00000 0.00318 0.00316 0.06457 D31 -1.17296 0.00020 0.00000 0.00494 0.00489 -1.16807 D32 1.80576 0.00020 0.00000 0.00705 0.00704 1.81280 D33 -0.98298 0.00009 0.00000 0.00475 0.00486 -0.97812 D34 1.11101 0.00014 0.00000 0.01036 0.01027 1.12128 D35 -3.04064 0.00006 0.00000 0.00624 0.00623 -3.03441 D36 -0.01608 0.00010 0.00000 -0.00607 -0.00609 -0.02216 D37 2.99772 0.00002 0.00000 -0.00637 -0.00633 2.99139 D38 -2.99574 0.00010 0.00000 -0.00813 -0.00819 -3.00393 D39 0.01806 0.00001 0.00000 -0.00843 -0.00843 0.00963 D40 1.85740 -0.00006 0.00000 -0.01385 -0.01385 1.84355 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.143831 0.001800 NO RMS Displacement 0.046027 0.001200 NO Predicted change in Energy=-4.473086D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674722 -0.081674 -0.041513 2 6 0 -1.643963 -0.900818 -0.801837 3 6 0 -2.363123 -0.186306 -1.889814 4 6 0 -1.995014 1.245172 -2.056197 5 6 0 -1.556824 1.976058 -0.955106 6 6 0 -0.868997 1.287019 0.065344 7 1 0 -0.064643 -0.611985 0.690342 8 1 0 -1.605661 3.059410 -0.949531 9 1 0 -0.393302 1.853202 0.866687 10 6 0 -1.854926 -2.191021 -0.501190 11 1 0 -1.329403 -2.709667 0.287034 12 1 0 -2.558362 -2.820789 -1.024754 13 6 0 -3.287222 -0.751519 -2.678736 14 1 0 -3.598567 -1.783206 -2.586820 15 1 0 -3.796884 -0.224442 -3.472561 16 1 0 -2.341266 1.749126 -2.960607 17 8 0 -0.251318 0.829148 -2.734500 18 16 0 0.664569 -0.009767 -1.946845 19 8 0 1.061416 -1.368600 -2.120964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479364 0.000000 3 C 2.505565 1.487081 0.000000 4 C 2.750025 2.510364 1.487386 0.000000 5 C 2.418061 2.882274 2.489903 1.392338 0.000000 6 C 1.386535 2.477742 2.868055 2.402207 1.410390 7 H 1.090431 2.191865 3.481582 3.836514 3.410582 8 H 3.399640 3.963166 3.463027 2.160501 1.084466 9 H 2.155869 3.454382 3.954502 3.387984 2.165135 10 C 2.460392 1.341461 2.491068 3.774267 4.202315 11 H 2.728167 2.134601 3.489210 4.644838 4.852901 12 H 3.466643 2.138248 2.779739 4.232408 4.900783 13 C 3.772107 2.499068 1.340084 2.458482 3.661264 14 H 4.233517 2.790206 2.135938 3.467567 4.578567 15 H 4.641160 3.496473 2.135934 2.722607 4.024630 16 H 3.827572 3.488370 2.212007 1.091705 2.165383 17 O 2.874204 2.944050 2.490856 1.916676 2.487166 18 S 2.330056 2.726598 3.033370 2.942823 3.140324 19 O 2.999078 3.045980 3.630250 4.022159 4.404673 6 7 8 9 10 6 C 0.000000 7 H 2.154953 0.000000 8 H 2.171178 4.306165 0.000000 9 H 1.090413 2.493243 2.494675 0.000000 10 C 3.659205 2.667998 5.275431 4.512557 0.000000 11 H 4.029220 2.482447 5.906578 4.693832 1.080030 12 H 4.573440 3.746866 5.957352 5.487370 1.079606 13 C 4.187293 4.664244 4.510098 5.265869 2.977473 14 H 4.889868 4.959856 5.486650 5.951799 2.748900 15 H 4.834647 5.604425 4.685171 5.893221 4.058039 16 H 3.396690 4.907880 2.510456 4.295764 4.670120 17 O 2.903497 3.720384 3.161397 3.746651 4.084195 18 S 2.842952 2.801638 3.945684 3.536340 3.632580 19 O 3.944457 3.121525 5.300267 4.628420 3.435854 11 12 13 14 15 11 H 0.000000 12 H 1.800965 0.000000 13 C 4.057486 2.747503 0.000000 14 H 3.777098 2.144448 1.081556 0.000000 15 H 5.138031 3.777131 1.080612 1.803777 0.000000 16 H 5.608197 4.967774 2.688402 3.768009 2.505173 17 O 4.776520 4.644107 3.423205 4.248563 3.771714 18 S 4.031823 4.374858 4.086871 4.661436 4.720006 19 O 3.648689 4.051336 4.427477 4.701528 5.170976 16 17 18 19 16 H 0.000000 17 O 2.294639 0.000000 18 S 3.627183 1.470723 0.000000 19 O 4.690785 2.632450 1.426266 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268495 0.081091 1.462414 2 6 0 0.772621 0.795022 0.691119 3 6 0 1.413853 0.004166 -0.392753 4 6 0 0.907184 -1.385994 -0.544594 5 6 0 0.404700 -2.060878 0.564752 6 6 0 -0.208134 -1.299025 1.581225 7 1 0 -0.820707 0.674840 2.191498 8 1 0 0.347692 -3.143735 0.580165 9 1 0 -0.733213 -1.808992 2.389449 10 6 0 1.109714 2.061105 0.979080 11 1 0 0.640767 2.635495 1.764337 12 1 0 1.868879 2.614594 0.447226 13 6 0 2.385157 0.469538 -1.190139 14 1 0 2.796020 1.466708 -1.108866 15 1 0 2.837472 -0.111746 -1.980862 16 1 0 1.198635 -1.929305 -1.445531 17 8 0 -0.790626 -0.807887 -1.220522 18 16 0 -1.616847 0.123306 -0.437408 19 8 0 -1.880074 1.512775 -0.622667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2906984 1.1044544 0.9402865 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 349.6230590737 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\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 -0.007204 -0.005284 0.015396 Ang= -2.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.954674749266E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0003 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 -0.000095396 -0.000455677 0.000168090 2 6 -0.000088923 -0.000268110 -0.000057687 3 6 -0.000128277 -0.000247734 -0.000057377 4 6 -0.000377847 0.000264261 -0.000207810 5 6 0.000148069 0.000109593 0.000251051 6 6 0.000134472 0.000264429 -0.000292175 7 1 0.000041651 -0.000001891 -0.000041716 8 1 0.000045595 -0.000003969 0.000017371 9 1 0.000012144 0.000014958 -0.000040823 10 6 -0.000089996 0.000090367 -0.000041712 11 1 -0.000006546 -0.000000107 -0.000004208 12 1 -0.000000507 0.000023365 0.000001804 13 6 -0.000036023 -0.000002249 0.000238144 14 1 0.000021627 0.000004135 0.000005631 15 1 0.000008016 0.000009965 0.000000872 16 1 -0.000179739 -0.000101904 -0.000104913 17 8 0.000209891 0.000389593 -0.000197497 18 16 0.000338492 -0.000159707 0.000292756 19 8 0.000043296 0.000070683 0.000070200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455677 RMS 0.000164728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000904650 RMS 0.000218010 Search for a saddle point. Step number 10 out of a maximum of 98 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 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06448 0.00212 0.01013 0.01086 0.01297 Eigenvalues --- 0.01692 0.01815 0.01918 0.01990 0.02123 Eigenvalues --- 0.02442 0.02850 0.03813 0.04407 0.04511 Eigenvalues --- 0.05016 0.06400 0.07856 0.08527 0.08595 Eigenvalues --- 0.08708 0.10158 0.10489 0.10696 0.10811 Eigenvalues --- 0.10930 0.13554 0.14365 0.14953 0.15523 Eigenvalues --- 0.17918 0.19111 0.26046 0.26406 0.26850 Eigenvalues --- 0.26894 0.27291 0.27930 0.27977 0.28049 Eigenvalues --- 0.34591 0.37216 0.37513 0.39576 0.46309 Eigenvalues --- 0.50318 0.59058 0.61149 0.73168 0.75537 Eigenvalues --- 0.77323 Eigenvectors required to have negative eigenvalues: R10 D5 D1 R18 D6 1 -0.78489 -0.19200 0.18661 0.17709 -0.17682 D27 D28 D17 D2 R11 1 0.16145 0.15623 -0.15193 0.14464 -0.13985 RFO step: Lambda0=5.073370629D-07 Lambda=-2.40378814D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00944539 RMS(Int)= 0.00001775 Iteration 2 RMS(Cart)= 0.00003357 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79559 0.00001 0.00000 0.00000 0.00001 2.79560 R2 2.62017 0.00045 0.00000 0.00133 0.00133 2.62150 R3 2.06062 0.00000 0.00000 0.00002 0.00002 2.06064 R4 2.81018 -0.00015 0.00000 -0.00023 -0.00023 2.80995 R5 2.53499 -0.00010 0.00000 -0.00016 -0.00016 2.53483 R6 2.81075 0.00040 0.00000 0.00071 0.00071 2.81146 R7 2.53239 -0.00014 0.00000 -0.00021 -0.00021 2.53218 R8 2.63114 0.00014 0.00000 0.00103 0.00103 2.63216 R9 2.06302 0.00010 0.00000 0.00011 0.00011 2.06313 R10 3.62199 0.00041 0.00000 0.00024 0.00024 3.62224 R11 2.66525 0.00004 0.00000 -0.00084 -0.00084 2.66441 R12 2.04934 -0.00001 0.00000 -0.00010 -0.00010 2.04925 R13 2.06058 -0.00002 0.00000 0.00004 0.00004 2.06063 R14 2.04096 -0.00001 0.00000 0.00000 0.00000 2.04096 R15 2.04016 -0.00001 0.00000 -0.00002 -0.00002 2.04014 R16 2.04384 -0.00001 0.00000 0.00002 0.00002 2.04386 R17 2.04206 0.00000 0.00000 0.00001 0.00001 2.04208 R18 2.77926 0.00048 0.00000 0.00160 0.00160 2.78087 R19 2.69525 -0.00006 0.00000 0.00015 0.00015 2.69540 A1 2.08794 -0.00004 0.00000 0.00004 0.00004 2.08798 A2 2.02887 0.00003 0.00000 0.00010 0.00010 2.02897 A3 2.10220 0.00002 0.00000 -0.00019 -0.00019 2.10200 A4 2.01176 -0.00013 0.00000 -0.00041 -0.00041 2.01135 A5 2.11812 0.00020 0.00000 0.00078 0.00078 2.11890 A6 2.15320 -0.00007 0.00000 -0.00037 -0.00037 2.15283 A7 2.00929 0.00025 0.00000 0.00063 0.00062 2.00991 A8 2.16705 -0.00026 0.00000 -0.00066 -0.00066 2.16639 A9 2.10683 0.00001 0.00000 0.00000 0.00000 2.10683 A10 2.08820 -0.00007 0.00000 -0.00163 -0.00164 2.08657 A11 2.04704 -0.00024 0.00000 -0.00141 -0.00141 2.04563 A12 1.62667 0.00080 0.00000 0.00646 0.00646 1.63312 A13 2.10906 0.00030 0.00000 0.00210 0.00210 2.11115 A14 1.67850 -0.00090 0.00000 -0.00554 -0.00554 1.67296 A15 1.66650 0.00015 0.00000 0.00245 0.00245 1.66895 A16 2.05919 -0.00021 0.00000 -0.00065 -0.00065 2.05853 A17 2.11097 0.00011 0.00000 0.00015 0.00015 2.11112 A18 2.10167 0.00010 0.00000 0.00034 0.00034 2.10201 A19 2.08844 0.00021 0.00000 0.00084 0.00084 2.08928 A20 2.10374 -0.00006 0.00000 -0.00065 -0.00065 2.10309 A21 2.08380 -0.00013 0.00000 -0.00016 -0.00016 2.08365 A22 2.15186 0.00002 0.00000 0.00006 0.00006 2.15191 A23 2.15894 -0.00003 0.00000 -0.00011 -0.00011 2.15883 A24 1.97235 0.00001 0.00000 0.00005 0.00005 1.97240 A25 2.15412 -0.00002 0.00000 -0.00015 -0.00015 2.15397 A26 2.15554 -0.00001 0.00000 0.00010 0.00010 2.15564 A27 1.97352 0.00002 0.00000 0.00005 0.00005 1.97357 A28 2.09534 -0.00005 0.00000 0.00111 0.00111 2.09646 A29 2.28014 0.00023 0.00000 0.00062 0.00062 2.28076 D1 0.48155 0.00002 0.00000 -0.00482 -0.00481 0.47674 D2 -2.64562 -0.00003 0.00000 -0.00454 -0.00454 -2.65016 D3 -3.03530 0.00007 0.00000 -0.00500 -0.00500 -3.04030 D4 0.12072 0.00002 0.00000 -0.00472 -0.00472 0.11599 D5 -0.49272 0.00014 0.00000 0.00049 0.00050 -0.49223 D6 2.77839 -0.00002 0.00000 0.00018 0.00018 2.77857 D7 3.04009 0.00008 0.00000 0.00062 0.00062 3.04071 D8 0.02802 -0.00008 0.00000 0.00031 0.00031 0.02832 D9 0.00541 -0.00018 0.00000 0.00750 0.00750 0.01291 D10 -3.12912 -0.00014 0.00000 0.01169 0.01169 -3.11743 D11 3.13225 -0.00013 0.00000 0.00723 0.00723 3.13948 D12 -0.00228 -0.00009 0.00000 0.01142 0.01142 0.00914 D13 -0.01947 0.00003 0.00000 0.00024 0.00024 -0.01923 D14 3.13206 0.00002 0.00000 0.00054 0.00054 3.13260 D15 3.13774 -0.00002 0.00000 0.00053 0.00053 3.13827 D16 0.00609 -0.00003 0.00000 0.00084 0.00084 0.00692 D17 -0.50525 0.00007 0.00000 -0.00703 -0.00702 -0.51228 D18 2.92966 0.00003 0.00000 -0.00391 -0.00392 2.92574 D19 1.22189 -0.00052 0.00000 -0.00992 -0.00992 1.21197 D20 2.62954 0.00003 0.00000 -0.01106 -0.01106 2.61848 D21 -0.21873 -0.00001 0.00000 -0.00794 -0.00795 -0.22668 D22 -1.92650 -0.00057 0.00000 -0.01395 -0.01395 -1.94045 D23 0.00880 -0.00003 0.00000 -0.00188 -0.00188 0.00692 D24 -3.13134 -0.00002 0.00000 -0.00146 -0.00146 -3.13280 D25 -3.12536 0.00001 0.00000 0.00253 0.00253 -3.12283 D26 0.01769 0.00002 0.00000 0.00295 0.00295 0.02064 D27 0.52922 0.00005 0.00000 0.00277 0.00277 0.53199 D28 -2.77309 0.00003 0.00000 0.00166 0.00166 -2.77143 D29 -2.91630 -0.00001 0.00000 -0.00108 -0.00109 -2.91739 D30 0.06457 -0.00003 0.00000 -0.00220 -0.00220 0.06237 D31 -1.16807 -0.00034 0.00000 -0.00120 -0.00120 -1.16928 D32 1.81280 -0.00036 0.00000 -0.00231 -0.00232 1.81048 D33 -0.97812 -0.00026 0.00000 -0.00060 -0.00058 -0.97871 D34 1.12128 -0.00032 0.00000 -0.00194 -0.00195 1.11933 D35 -3.03441 -0.00015 0.00000 -0.00034 -0.00035 -3.03476 D36 -0.02216 -0.00025 0.00000 0.00016 0.00016 -0.02201 D37 2.99139 -0.00009 0.00000 0.00043 0.00043 2.99182 D38 -3.00393 -0.00023 0.00000 0.00129 0.00128 -3.00265 D39 0.00963 -0.00007 0.00000 0.00156 0.00155 0.01118 D40 1.84355 0.00003 0.00000 -0.00038 -0.00038 1.84317 Item Value Threshold Converged? Maximum Force 0.000905 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.029695 0.001800 NO RMS Displacement 0.009444 0.001200 NO Predicted change in Energy=-1.177999D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676026 -0.083799 -0.043610 2 6 0 -1.644225 -0.903157 -0.805034 3 6 0 -2.365019 -0.187268 -1.890857 4 6 0 -1.992539 1.242989 -2.061311 5 6 0 -1.555173 1.974944 -0.959916 6 6 0 -0.869710 1.285827 0.061458 7 1 0 -0.067844 -0.613580 0.690225 8 1 0 -1.602099 3.058336 -0.955798 9 1 0 -0.394834 1.851989 0.863333 10 6 0 -1.853529 -2.194269 -0.507525 11 1 0 -1.327355 -2.714209 0.279413 12 1 0 -2.556012 -2.823628 -1.032833 13 6 0 -3.297679 -0.749317 -2.671739 14 1 0 -3.613851 -1.779098 -2.574944 15 1 0 -3.809895 -0.221599 -3.463502 16 1 0 -2.338430 1.744292 -2.967400 17 8 0 -0.243748 0.832066 -2.729900 18 16 0 0.673044 -0.001806 -1.936380 19 8 0 1.076711 -1.359375 -2.105250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479367 0.000000 3 C 2.505140 1.486961 0.000000 4 C 2.750398 2.511075 1.487760 0.000000 5 C 2.418871 2.883641 2.489510 1.392881 0.000000 6 C 1.387238 2.478373 2.866616 2.401817 1.409945 7 H 1.090443 2.191946 3.481485 3.836958 3.411095 8 H 3.400399 3.964585 3.462705 2.161039 1.084416 9 H 2.156128 3.454745 3.952943 3.387785 2.164657 10 C 2.460857 1.341376 2.490639 3.774694 4.204285 11 H 2.729035 2.134558 3.488875 4.645521 4.855512 12 H 3.466926 2.138096 2.779043 4.232333 4.902376 13 C 3.771345 2.498432 1.339974 2.458718 3.658998 14 H 4.232317 2.789136 2.135762 3.467777 4.575948 15 H 4.640667 3.496012 2.135898 2.722855 4.022004 16 H 3.828061 3.488085 2.211465 1.091761 2.167183 17 O 2.870858 2.945751 2.498565 1.916805 2.481703 18 S 2.325788 2.731687 3.044059 2.944563 3.134640 19 O 2.991578 3.049950 3.642157 4.024242 4.399578 6 7 8 9 10 6 C 0.000000 7 H 2.155478 0.000000 8 H 2.170942 4.306541 0.000000 9 H 1.090436 2.493175 2.494394 0.000000 10 C 3.660972 2.668680 5.277692 4.514339 0.000000 11 H 4.032026 2.483501 5.909611 4.696885 1.080031 12 H 4.574790 3.747561 5.959311 5.488855 1.079593 13 C 4.184162 4.664017 4.507512 5.262133 2.976118 14 H 4.886173 4.959225 5.483570 5.947151 2.746874 15 H 4.831393 5.604466 4.681978 5.889305 4.056673 16 H 3.397250 4.908496 2.513053 4.296938 4.668873 17 O 2.896447 3.717268 3.154177 3.738234 4.085223 18 S 2.833628 2.796826 3.937294 3.523537 3.637595 19 O 3.934498 3.111413 5.292772 4.614194 3.440361 11 12 13 14 15 11 H 0.000000 12 H 1.800988 0.000000 13 C 4.056140 2.745697 0.000000 14 H 3.774897 2.142002 1.081565 0.000000 15 H 5.136684 3.775041 1.080620 1.803821 0.000000 16 H 5.607343 4.965460 2.688059 3.767625 2.505206 17 O 4.775587 4.646579 3.439571 4.266120 3.790223 18 S 4.033419 4.382451 4.106843 4.684442 4.741008 19 O 3.647153 4.060885 4.452906 4.732669 5.197914 16 17 18 19 16 H 0.000000 17 O 2.297011 0.000000 18 S 3.630542 1.471571 0.000000 19 O 4.694597 2.633669 1.426345 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270867 0.100803 1.455696 2 6 0 0.778498 0.799579 0.681698 3 6 0 1.420719 -0.008205 -0.388858 4 6 0 0.900136 -1.394360 -0.533759 5 6 0 0.387653 -2.055638 0.579880 6 6 0 -0.222208 -1.279389 1.586583 7 1 0 -0.820448 0.705141 2.178055 8 1 0 0.320496 -3.137699 0.604166 9 1 0 -0.754402 -1.777472 2.397592 10 6 0 1.122116 2.066894 0.955792 11 1 0 0.653023 2.653824 1.731635 12 1 0 1.887135 2.609071 0.420711 13 6 0 2.407718 0.438100 -1.177640 14 1 0 2.830273 1.430603 -1.099117 15 1 0 2.862116 -0.155188 -1.958199 16 1 0 1.191969 -1.946049 -1.429535 17 8 0 -0.795419 -0.814586 -1.214273 18 16 0 -1.619989 0.125634 -0.438649 19 8 0 -1.878698 1.514701 -0.633637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2958751 1.1016868 0.9364261 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 349.5700630730 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\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.004801 0.001286 0.003114 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953588214435E-02 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.0003 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 0.000076159 -0.000056563 0.000000256 2 6 0.000048935 -0.000023340 -0.000066996 3 6 0.000084105 -0.000003585 -0.000044432 4 6 -0.000021019 -0.000084261 -0.000148583 5 6 0.000014645 0.000038324 0.000193445 6 6 -0.000065496 0.000189882 0.000015146 7 1 -0.000001590 -0.000015368 0.000009394 8 1 0.000000637 0.000005926 0.000014525 9 1 0.000008032 0.000005847 -0.000009598 10 6 -0.000021129 0.000012258 0.000012490 11 1 0.000002921 -0.000002366 -0.000000526 12 1 -0.000004275 0.000000071 0.000002411 13 6 -0.000026592 0.000012844 0.000029252 14 1 -0.000000638 0.000000093 0.000000767 15 1 0.000001478 0.000000071 -0.000001985 16 1 0.000021672 -0.000008951 -0.000005962 17 8 -0.000107203 0.000110662 -0.000105027 18 16 -0.000066787 -0.000149718 0.000143798 19 8 0.000056147 -0.000031826 -0.000038373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193445 RMS 0.000063054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196205 RMS 0.000056450 Search for a saddle point. Step number 11 out of a maximum of 98 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06573 -0.00041 0.01017 0.01102 0.01312 Eigenvalues --- 0.01696 0.01826 0.01941 0.01975 0.02128 Eigenvalues --- 0.02457 0.02865 0.03798 0.04412 0.04508 Eigenvalues --- 0.05155 0.06398 0.07837 0.08525 0.08594 Eigenvalues --- 0.08681 0.10146 0.10489 0.10696 0.10811 Eigenvalues --- 0.10929 0.13552 0.14560 0.14958 0.15548 Eigenvalues --- 0.17924 0.19763 0.26046 0.26410 0.26850 Eigenvalues --- 0.26894 0.27290 0.27931 0.27979 0.28047 Eigenvalues --- 0.33999 0.37127 0.37499 0.39548 0.46233 Eigenvalues --- 0.50313 0.59084 0.61057 0.73159 0.75537 Eigenvalues --- 0.77323 Eigenvectors required to have negative eigenvalues: R10 D5 D1 R18 D6 1 -0.77900 -0.19294 0.18677 0.18554 -0.17734 D27 D17 R11 D28 D2 1 0.15349 -0.14512 -0.14451 0.13764 0.13508 RFO step: Lambda0=2.834140705D-07 Lambda=-4.17891368D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14352437 RMS(Int)= 0.01306383 Iteration 2 RMS(Cart)= 0.02294282 RMS(Int)= 0.00110176 Iteration 3 RMS(Cart)= 0.00031343 RMS(Int)= 0.00108737 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00108737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79560 0.00006 0.00000 0.00034 -0.00016 2.79544 R2 2.62150 0.00012 0.00000 -0.00060 -0.00005 2.62145 R3 2.06064 0.00001 0.00000 -0.00022 -0.00022 2.06042 R4 2.80995 0.00002 0.00000 0.00120 0.00014 2.81009 R5 2.53483 0.00000 0.00000 0.00110 0.00110 2.53593 R6 2.81146 -0.00005 0.00000 -0.00102 -0.00138 2.81008 R7 2.53218 0.00000 0.00000 -0.00119 -0.00119 2.53099 R8 2.63216 0.00020 0.00000 0.00250 0.00295 2.63511 R9 2.06313 -0.00001 0.00000 -0.00272 -0.00272 2.06041 R10 3.62224 -0.00009 0.00000 -0.00672 -0.00672 3.61552 R11 2.66441 -0.00008 0.00000 0.00122 0.00226 2.66667 R12 2.04925 0.00001 0.00000 0.00001 0.00001 2.04926 R13 2.06063 0.00000 0.00000 -0.00015 -0.00015 2.06048 R14 2.04096 0.00000 0.00000 0.00066 0.00066 2.04163 R15 2.04014 0.00000 0.00000 0.00038 0.00038 2.04051 R16 2.04386 0.00000 0.00000 -0.00057 -0.00057 2.04329 R17 2.04208 0.00000 0.00000 -0.00029 -0.00029 2.04179 R18 2.78087 0.00015 0.00000 -0.00202 -0.00202 2.77885 R19 2.69540 0.00005 0.00000 -0.00232 -0.00232 2.69308 A1 2.08798 -0.00001 0.00000 0.01610 0.01303 2.10101 A2 2.02897 0.00000 0.00000 -0.00227 -0.00089 2.02808 A3 2.10200 0.00001 0.00000 -0.00222 -0.00117 2.10083 A4 2.01135 0.00004 0.00000 0.00307 -0.00180 2.00955 A5 2.11890 -0.00001 0.00000 0.00309 0.00552 2.12442 A6 2.15283 -0.00002 0.00000 -0.00617 -0.00373 2.14911 A7 2.00991 -0.00003 0.00000 0.00102 -0.00495 2.00497 A8 2.16639 0.00002 0.00000 0.00059 0.00169 2.16808 A9 2.10683 0.00001 0.00000 -0.00250 -0.00135 2.10548 A10 2.08657 0.00000 0.00000 -0.02413 -0.02616 2.06041 A11 2.04563 0.00004 0.00000 0.00860 0.00953 2.05515 A12 1.63312 -0.00018 0.00000 0.02066 0.02087 1.65400 A13 2.11115 -0.00004 0.00000 0.00883 0.00970 2.12085 A14 1.67296 0.00013 0.00000 0.01726 0.01752 1.69048 A15 1.66895 0.00003 0.00000 -0.01581 -0.01602 1.65293 A16 2.05853 0.00004 0.00000 0.00137 0.00025 2.05878 A17 2.11112 0.00000 0.00000 0.00241 0.00296 2.11409 A18 2.10201 -0.00004 0.00000 -0.00425 -0.00365 2.09836 A19 2.08928 -0.00004 0.00000 0.00427 0.00323 2.09251 A20 2.10309 0.00002 0.00000 -0.00193 -0.00143 2.10165 A21 2.08365 0.00002 0.00000 -0.00275 -0.00216 2.08149 A22 2.15191 0.00000 0.00000 0.00054 0.00053 2.15244 A23 2.15883 0.00000 0.00000 -0.00021 -0.00022 2.15861 A24 1.97240 0.00000 0.00000 -0.00039 -0.00040 1.97200 A25 2.15397 0.00000 0.00000 0.00031 0.00030 2.15428 A26 2.15564 0.00000 0.00000 0.00022 0.00021 2.15585 A27 1.97357 0.00000 0.00000 -0.00054 -0.00054 1.97303 A28 2.09646 -0.00018 0.00000 0.01012 0.01012 2.10658 A29 2.28076 0.00000 0.00000 0.01415 0.01415 2.29491 D1 0.47674 0.00000 0.00000 -0.15886 -0.15859 0.31815 D2 -2.65016 0.00003 0.00000 -0.15854 -0.15841 -2.80856 D3 -3.04030 -0.00001 0.00000 -0.12704 -0.12662 3.11626 D4 0.11599 0.00002 0.00000 -0.12672 -0.12644 -0.01045 D5 -0.49223 -0.00001 0.00000 0.03872 0.03963 -0.45259 D6 2.77857 0.00002 0.00000 0.04255 0.04295 2.82153 D7 3.04071 0.00000 0.00000 0.00533 0.00610 3.04681 D8 0.02832 0.00003 0.00000 0.00916 0.00942 0.03774 D9 0.01291 0.00003 0.00000 0.20416 0.20409 0.21700 D10 -3.11743 0.00004 0.00000 0.29618 0.29624 -2.82119 D11 3.13948 0.00000 0.00000 0.20392 0.20400 -2.93971 D12 0.00914 0.00001 0.00000 0.29594 0.29614 0.30528 D13 -0.01923 -0.00002 0.00000 0.00734 0.00739 -0.01185 D14 3.13260 -0.00002 0.00000 0.01586 0.01591 -3.13468 D15 3.13827 0.00001 0.00000 0.00760 0.00756 -3.13735 D16 0.00692 0.00001 0.00000 0.01612 0.01608 0.02300 D17 -0.51228 -0.00001 0.00000 -0.14806 -0.14754 -0.65982 D18 2.92574 -0.00002 0.00000 -0.12545 -0.12544 2.80031 D19 1.21197 0.00004 0.00000 -0.11964 -0.11980 1.09217 D20 2.61848 -0.00002 0.00000 -0.23664 -0.23606 2.38242 D21 -0.22668 -0.00003 0.00000 -0.21403 -0.21396 -0.44064 D22 -1.94045 0.00003 0.00000 -0.20822 -0.20832 -2.14877 D23 0.00692 0.00000 0.00000 -0.03398 -0.03416 -0.02724 D24 -3.13280 0.00000 0.00000 -0.02759 -0.02776 3.12263 D25 -3.12283 0.00001 0.00000 0.06287 0.06304 -3.05979 D26 0.02064 0.00001 0.00000 0.06926 0.06944 0.09008 D27 0.53199 0.00000 0.00000 0.02780 0.02699 0.55898 D28 -2.77143 -0.00002 0.00000 0.02416 0.02366 -2.74777 D29 -2.91739 0.00002 0.00000 0.00399 0.00365 -2.91374 D30 0.06237 0.00000 0.00000 0.00035 0.00033 0.06270 D31 -1.16928 0.00013 0.00000 -0.00205 -0.00215 -1.17143 D32 1.81048 0.00011 0.00000 -0.00569 -0.00547 1.80501 D33 -0.97871 0.00011 0.00000 0.01215 0.01291 -0.96580 D34 1.11933 0.00010 0.00000 -0.00683 -0.00758 1.11175 D35 -3.03476 0.00009 0.00000 0.00241 0.00241 -3.03236 D36 -0.02201 0.00004 0.00000 0.02393 0.02391 0.00190 D37 2.99182 0.00000 0.00000 0.02021 0.02068 3.01250 D38 -3.00265 0.00005 0.00000 0.02691 0.02656 -2.97609 D39 0.01118 0.00002 0.00000 0.02319 0.02333 0.03451 D40 1.84317 0.00011 0.00000 0.05672 0.05672 1.89989 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.441318 0.001800 NO RMS Displacement 0.161647 0.001200 NO Predicted change in Energy=-1.407872D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747518 -0.058860 0.000564 2 6 0 -1.610977 -0.906812 -0.850135 3 6 0 -2.366798 -0.180829 -1.905103 4 6 0 -1.928964 1.221481 -2.135493 5 6 0 -1.551782 1.980979 -1.028532 6 6 0 -0.949146 1.312407 0.058276 7 1 0 -0.204128 -0.570067 0.795678 8 1 0 -1.573926 3.064764 -1.058396 9 1 0 -0.536207 1.896943 0.880882 10 6 0 -1.707521 -2.231519 -0.658627 11 1 0 -1.162786 -2.761504 0.109231 12 1 0 -2.322476 -2.880777 -1.263809 13 6 0 -3.441525 -0.672516 -2.535220 14 1 0 -3.842794 -1.658835 -2.347374 15 1 0 -3.992520 -0.128125 -3.288516 16 1 0 -2.201795 1.689584 -3.081670 17 8 0 -0.163360 0.746270 -2.698827 18 16 0 0.702217 -0.076891 -1.841180 19 8 0 1.143794 -1.426354 -1.963319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479282 0.000000 3 C 2.503700 1.487035 0.000000 4 C 2.756416 2.506570 1.487028 0.000000 5 C 2.422153 2.893901 2.471041 1.394441 0.000000 6 C 1.387212 2.487602 2.845057 2.404358 1.411138 7 H 1.090326 2.191192 3.481791 3.844017 3.413466 8 H 3.400202 3.977205 3.446656 2.164228 1.084422 9 H 2.155174 3.465919 3.928093 3.390360 2.164328 10 C 2.465073 1.341956 2.488710 3.762098 4.231575 11 H 2.736520 2.135683 3.488133 4.635730 4.892543 12 H 3.470209 2.138667 2.775417 4.212269 4.928083 13 C 3.750260 2.499062 1.339344 2.456593 3.589189 14 H 4.201603 2.790747 2.135103 3.464658 4.498480 15 H 4.620918 3.496255 2.135317 2.721977 3.938661 16 H 3.830424 3.474203 2.215848 1.090324 2.173201 17 O 2.876836 2.871574 2.518859 1.913251 2.498421 18 S 2.343945 2.649869 3.071440 2.948814 3.158439 19 O 3.050236 3.016267 3.725451 4.059867 4.444084 6 7 8 9 10 6 C 0.000000 7 H 2.154651 0.000000 8 H 2.169807 4.304176 0.000000 9 H 1.090358 2.490717 2.490275 0.000000 10 C 3.694387 2.671257 5.313029 4.559195 0.000000 11 H 4.079828 2.488500 5.956324 4.763316 1.080382 12 H 4.606163 3.750769 5.995997 5.533269 1.079792 13 C 4.108296 4.646086 4.431275 5.168438 2.993136 14 H 4.794646 4.929917 5.396444 5.830841 2.781946 15 H 4.747450 5.588190 4.584493 5.781944 4.069620 16 H 3.401566 4.912282 2.525663 4.303370 4.635784 17 O 2.922258 3.734430 3.171139 3.778542 3.926076 18 S 2.874906 2.831555 3.957723 3.583202 3.442047 19 O 3.996005 3.187818 5.326822 4.685743 3.237361 11 12 13 14 15 11 H 0.000000 12 H 1.801207 0.000000 13 C 4.068125 2.783015 0.000000 14 H 3.799109 2.231283 1.081261 0.000000 15 H 5.146529 3.803364 1.080469 1.803119 0.000000 16 H 5.574368 4.920100 2.723061 3.800523 2.559990 17 O 4.603099 4.458310 3.575764 4.409794 3.971746 18 S 3.806506 4.164601 4.243472 4.838997 4.913039 19 O 3.376152 3.823571 4.681933 5.006756 5.461069 16 17 18 19 16 H 0.000000 17 O 2.278514 0.000000 18 S 3.618360 1.470502 0.000000 19 O 4.706670 2.640061 1.425117 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250784 -0.023810 1.472509 2 6 0 0.537774 0.922877 0.653831 3 6 0 1.419375 0.294222 -0.365407 4 6 0 1.165181 -1.150940 -0.606541 5 6 0 0.837482 -1.950669 0.487769 6 6 0 0.113453 -1.360362 1.545423 7 1 0 -0.884820 0.417504 2.241958 8 1 0 0.992415 -3.023711 0.464330 9 1 0 -0.259168 -1.990782 2.353263 10 6 0 0.464550 2.249492 0.842445 11 1 0 -0.171970 2.709281 1.584511 12 1 0 1.020621 2.968732 0.259839 13 6 0 2.451597 0.912994 -0.953184 14 1 0 2.721857 1.940805 -0.753959 15 1 0 3.095471 0.439668 -1.680370 16 1 0 1.531931 -1.582387 -1.538289 17 8 0 -0.620172 -0.894058 -1.244550 18 16 0 -1.614239 -0.182301 -0.427478 19 8 0 -2.211114 1.103418 -0.574539 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3387331 1.0960564 0.9127739 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 349.5423427116 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\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993879 -0.012001 0.008756 -0.109474 Ang= -12.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104826658126E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 1.0003 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 -0.000637581 0.000281096 -0.000668634 2 6 -0.002078995 -0.000874748 0.001822757 3 6 -0.002784500 0.000191833 0.002250188 4 6 0.000796401 0.001794418 0.001933180 5 6 0.000938133 -0.000606758 -0.002612917 6 6 0.000976085 -0.002579772 -0.000431351 7 1 0.000321542 0.000235101 -0.000455613 8 1 -0.000150365 -0.000145418 -0.000233960 9 1 -0.000164553 -0.000111212 0.000113471 10 6 -0.000442857 0.000226738 -0.000018204 11 1 -0.000062750 0.000034838 -0.000005491 12 1 0.000046609 0.000108553 -0.000012119 13 6 0.001642027 -0.001011792 -0.001441768 14 1 0.000126337 -0.000031945 -0.000039463 15 1 -0.000056410 0.000067613 0.000090213 16 1 -0.000424837 0.000122991 -0.000060997 17 8 0.000749407 -0.000712584 0.000615696 18 16 0.001781262 0.002336254 -0.001271995 19 8 -0.000574956 0.000674795 0.000427005 ------------------------------------------------------------------- Cartesian Forces: Max 0.002784500 RMS 0.001069016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005499378 RMS 0.001335124 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06557 0.00217 0.01033 0.01152 0.01301 Eigenvalues --- 0.01695 0.01824 0.01943 0.01996 0.02119 Eigenvalues --- 0.02480 0.02897 0.03802 0.04412 0.04508 Eigenvalues --- 0.05169 0.06396 0.07819 0.08524 0.08594 Eigenvalues --- 0.08673 0.10150 0.10503 0.10696 0.10813 Eigenvalues --- 0.10942 0.13504 0.14542 0.14898 0.15504 Eigenvalues --- 0.17894 0.19939 0.26033 0.26410 0.26850 Eigenvalues --- 0.26893 0.27272 0.27931 0.27980 0.28048 Eigenvalues --- 0.34160 0.37122 0.37494 0.39430 0.46223 Eigenvalues --- 0.50317 0.59050 0.61085 0.73141 0.75520 Eigenvalues --- 0.77322 Eigenvectors required to have negative eigenvalues: R10 D5 D1 R18 D6 1 -0.77943 -0.19695 0.19125 0.18532 -0.18076 D27 R11 D17 D2 D28 1 0.15067 -0.14448 -0.14063 0.13705 0.13375 RFO step: Lambda0=2.971183426D-05 Lambda=-1.49574546D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09786778 RMS(Int)= 0.00208985 Iteration 2 RMS(Cart)= 0.00373558 RMS(Int)= 0.00037859 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00037858 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79544 -0.00084 0.00000 -0.00050 -0.00070 2.79474 R2 2.62145 -0.00093 0.00000 -0.00051 -0.00033 2.62112 R3 2.06042 -0.00028 0.00000 -0.00004 -0.00004 2.06037 R4 2.81009 -0.00081 0.00000 -0.00005 -0.00041 2.80968 R5 2.53593 -0.00034 0.00000 -0.00090 -0.00090 2.53503 R6 2.81008 0.00221 0.00000 0.00283 0.00274 2.81281 R7 2.53099 -0.00036 0.00000 0.00048 0.00048 2.53147 R8 2.63511 -0.00299 0.00000 -0.00240 -0.00224 2.63287 R9 2.06041 0.00021 0.00000 0.00204 0.00204 2.06245 R10 3.61552 0.00130 0.00000 -0.00360 -0.00360 3.61192 R11 2.66667 0.00139 0.00000 -0.00204 -0.00169 2.66498 R12 2.04926 -0.00014 0.00000 -0.00041 -0.00041 2.04885 R13 2.06048 -0.00004 0.00000 0.00028 0.00028 2.06076 R14 2.04163 -0.00005 0.00000 -0.00048 -0.00048 2.04115 R15 2.04051 -0.00009 0.00000 -0.00035 -0.00035 2.04016 R16 2.04329 -0.00002 0.00000 0.00038 0.00038 2.04366 R17 2.04179 0.00000 0.00000 0.00019 0.00019 2.04198 R18 2.77885 -0.00147 0.00000 0.00133 0.00133 2.78018 R19 2.69308 -0.00085 0.00000 0.00080 0.00080 2.69388 A1 2.10101 -0.00004 0.00000 -0.00552 -0.00659 2.09442 A2 2.02808 0.00014 0.00000 0.00000 0.00050 2.02858 A3 2.10083 -0.00012 0.00000 0.00003 0.00042 2.10126 A4 2.00955 -0.00100 0.00000 0.00276 0.00107 2.01063 A5 2.12442 0.00097 0.00000 -0.00341 -0.00258 2.12184 A6 2.14911 0.00003 0.00000 0.00075 0.00158 2.15068 A7 2.00497 0.00131 0.00000 0.00676 0.00460 2.00957 A8 2.16808 -0.00102 0.00000 -0.00151 -0.00134 2.16673 A9 2.10548 -0.00024 0.00000 0.00056 0.00074 2.10622 A10 2.06041 -0.00040 0.00000 0.01622 0.01557 2.07598 A11 2.05515 -0.00102 0.00000 -0.00767 -0.00738 2.04778 A12 1.65400 0.00550 0.00000 -0.00289 -0.00277 1.65122 A13 2.12085 0.00130 0.00000 -0.00495 -0.00464 2.11621 A14 1.69048 -0.00391 0.00000 -0.01465 -0.01463 1.67585 A15 1.65293 -0.00105 0.00000 0.00639 0.00633 1.65926 A16 2.05878 -0.00099 0.00000 -0.00117 -0.00158 2.05720 A17 2.11409 -0.00001 0.00000 -0.00197 -0.00176 2.11232 A18 2.09836 0.00104 0.00000 0.00383 0.00403 2.10240 A19 2.09251 0.00130 0.00000 -0.00047 -0.00087 2.09164 A20 2.10165 -0.00058 0.00000 0.00010 0.00028 2.10194 A21 2.08149 -0.00060 0.00000 0.00067 0.00090 2.08239 A22 2.15244 0.00005 0.00000 -0.00031 -0.00031 2.15213 A23 2.15861 -0.00010 0.00000 -0.00004 -0.00005 2.15856 A24 1.97200 0.00005 0.00000 0.00044 0.00044 1.97244 A25 2.15428 -0.00008 0.00000 -0.00042 -0.00042 2.15386 A26 2.15585 0.00001 0.00000 -0.00002 -0.00002 2.15583 A27 1.97303 0.00006 0.00000 0.00047 0.00046 1.97349 A28 2.10658 0.00350 0.00000 -0.00518 -0.00518 2.10140 A29 2.29491 0.00035 0.00000 -0.00695 -0.00695 2.28796 D1 0.31815 0.00074 0.00000 0.09510 0.09512 0.41327 D2 -2.80856 -0.00004 0.00000 0.08844 0.08848 -2.72009 D3 3.11626 0.00066 0.00000 0.07807 0.07815 -3.08877 D4 -0.01045 -0.00012 0.00000 0.07140 0.07150 0.06105 D5 -0.45259 0.00029 0.00000 -0.02530 -0.02502 -0.47761 D6 2.82153 -0.00078 0.00000 -0.02800 -0.02784 2.79369 D7 3.04681 0.00032 0.00000 -0.00749 -0.00727 3.03954 D8 0.03774 -0.00074 0.00000 -0.01018 -0.01009 0.02765 D9 0.21700 -0.00149 0.00000 -0.12055 -0.12046 0.09654 D10 -2.82119 -0.00197 0.00000 -0.18485 -0.18477 -3.00597 D11 -2.93971 -0.00069 0.00000 -0.11382 -0.11373 -3.05344 D12 0.30528 -0.00117 0.00000 -0.17812 -0.17804 0.12724 D13 -0.01185 0.00046 0.00000 0.00005 0.00003 -0.01182 D14 -3.13468 0.00044 0.00000 -0.00654 -0.00656 -3.14124 D15 -3.13735 -0.00037 0.00000 -0.00717 -0.00715 3.13868 D16 0.02300 -0.00039 0.00000 -0.01376 -0.01374 0.00926 D17 -0.65982 0.00049 0.00000 0.08435 0.08449 -0.57533 D18 2.80031 0.00061 0.00000 0.07340 0.07340 2.87371 D19 1.09217 -0.00101 0.00000 0.06888 0.06884 1.16102 D20 2.38242 0.00090 0.00000 0.14598 0.14622 2.52865 D21 -0.44064 0.00102 0.00000 0.13503 0.13514 -0.30550 D22 -2.14877 -0.00060 0.00000 0.13051 0.13058 -2.01819 D23 -0.02724 0.00020 0.00000 0.02580 0.02568 -0.00156 D24 3.12263 0.00019 0.00000 0.02029 0.02017 -3.14039 D25 -3.05979 -0.00039 0.00000 -0.04234 -0.04222 -3.10201 D26 0.09008 -0.00040 0.00000 -0.04785 -0.04773 0.04235 D27 0.55898 0.00032 0.00000 -0.01285 -0.01306 0.54591 D28 -2.74777 0.00074 0.00000 -0.00777 -0.00791 -2.75568 D29 -2.91374 -0.00027 0.00000 -0.00178 -0.00184 -2.91558 D30 0.06270 0.00015 0.00000 0.00329 0.00331 0.06601 D31 -1.17143 -0.00375 0.00000 -0.00469 -0.00466 -1.17609 D32 1.80501 -0.00333 0.00000 0.00038 0.00049 1.80550 D33 -0.96580 -0.00235 0.00000 -0.02545 -0.02516 -0.99096 D34 1.11175 -0.00238 0.00000 -0.01181 -0.01210 1.09965 D35 -3.03236 -0.00193 0.00000 -0.01818 -0.01818 -3.05054 D36 0.00190 -0.00144 0.00000 -0.01540 -0.01536 -0.01346 D37 3.01250 -0.00039 0.00000 -0.01278 -0.01262 2.99988 D38 -2.97609 -0.00176 0.00000 -0.01986 -0.01992 -2.99601 D39 0.03451 -0.00071 0.00000 -0.01724 -0.01717 0.01734 D40 1.89989 -0.00095 0.00000 -0.02360 -0.02360 1.87629 Item Value Threshold Converged? Maximum Force 0.005499 0.000450 NO RMS Force 0.001335 0.000300 NO Maximum Displacement 0.289216 0.001800 NO RMS Displacement 0.097667 0.001200 NO Predicted change in Energy=-8.866878D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705328 -0.078687 -0.027143 2 6 0 -1.638610 -0.907878 -0.819988 3 6 0 -2.372680 -0.185455 -1.892309 4 6 0 -1.965639 1.232199 -2.092651 5 6 0 -1.547525 1.975792 -0.991102 6 6 0 -0.895702 1.292681 0.056408 7 1 0 -0.120406 -0.601537 0.729993 8 1 0 -1.583326 3.059349 -1.002123 9 1 0 -0.441047 1.865170 0.865575 10 6 0 -1.804538 -2.214953 -0.567817 11 1 0 -1.270072 -2.741666 0.209101 12 1 0 -2.475523 -2.851595 -1.124606 13 6 0 -3.364978 -0.720425 -2.615964 14 1 0 -3.720071 -1.733183 -2.482596 15 1 0 -3.891126 -0.186205 -3.394046 16 1 0 -2.282343 1.718611 -3.016914 17 8 0 -0.212600 0.801333 -2.720701 18 16 0 0.696509 -0.007643 -1.893946 19 8 0 1.136792 -1.356569 -2.030741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478911 0.000000 3 C 2.504058 1.486817 0.000000 4 C 2.751932 2.511285 1.488477 0.000000 5 C 2.420619 2.890178 2.482748 1.393255 0.000000 6 C 1.387037 2.482427 2.857244 2.401432 1.410245 7 H 1.090303 2.191171 3.481713 3.838593 3.411959 8 H 3.401284 3.971791 3.456048 2.161919 1.084205 9 H 2.155312 3.459057 3.942358 3.387644 2.164204 10 C 2.462565 1.341479 2.489162 3.772788 4.219901 11 H 2.732436 2.134859 3.487963 4.644727 4.875641 12 H 3.468002 2.138049 2.776373 4.227821 4.917588 13 C 3.766638 2.498202 1.339599 2.458607 3.634954 14 H 4.225552 2.788884 2.135267 3.467504 4.549835 15 H 4.636476 3.495771 2.135625 2.722683 3.992598 16 H 3.828314 3.484153 2.213225 1.091403 2.170257 17 O 2.876191 2.927049 2.515141 1.911345 2.480502 18 S 2.335625 2.723341 3.074335 2.943420 3.128071 19 O 3.006791 3.061061 3.702305 4.041117 4.403525 6 7 8 9 10 6 C 0.000000 7 H 2.154731 0.000000 8 H 2.171274 4.306095 0.000000 9 H 1.090507 2.491153 2.493824 0.000000 10 C 3.676838 2.669030 5.296774 4.534438 0.000000 11 H 4.054556 2.484595 5.934389 4.726646 1.080131 12 H 4.589734 3.748183 5.979154 5.508883 1.079606 13 C 4.158303 4.662275 4.479449 5.230275 2.977161 14 H 4.855868 4.955697 5.452141 5.908501 2.750954 15 H 4.802635 5.603439 4.645521 5.852824 4.056752 16 H 3.398455 4.908806 2.519046 4.299485 4.658250 17 O 2.901790 3.726102 3.151355 3.747708 4.033257 18 S 2.833701 2.811604 3.924212 3.523694 3.589717 19 O 3.937734 3.126063 5.287478 4.610621 3.395348 11 12 13 14 15 11 H 0.000000 12 H 1.801103 0.000000 13 C 4.056481 2.749030 0.000000 14 H 3.776873 2.154967 1.081461 0.000000 15 H 5.136436 3.776055 1.080571 1.803646 0.000000 16 H 5.596958 4.950246 2.698472 3.777226 2.521653 17 O 4.717503 4.583910 3.502029 4.333916 3.867840 18 S 3.970532 4.329172 4.186292 4.778093 4.829967 19 O 3.567686 4.013104 4.584004 4.892354 5.339317 16 17 18 19 16 H 0.000000 17 O 2.283195 0.000000 18 S 3.621405 1.471206 0.000000 19 O 4.703164 2.636938 1.425539 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267955 0.094268 1.456390 2 6 0 0.719619 0.854593 0.660286 3 6 0 1.442822 0.065834 -0.371927 4 6 0 0.975340 -1.337544 -0.537918 5 6 0 0.499478 -2.025956 0.575996 6 6 0 -0.142856 -1.280971 1.586539 7 1 0 -0.844528 0.666960 2.183266 8 1 0 0.485532 -3.109823 0.599188 9 1 0 -0.640950 -1.806191 2.402169 10 6 0 0.940074 2.160154 0.875870 11 1 0 0.413638 2.735043 1.623567 12 1 0 1.651671 2.747644 0.315481 13 6 0 2.474265 0.531915 -1.088458 14 1 0 2.872666 1.531245 -0.978129 15 1 0 2.992075 -0.050128 -1.837280 16 1 0 1.289369 -1.866999 -1.439152 17 8 0 -0.741865 -0.847772 -1.219511 18 16 0 -1.630534 0.027535 -0.439414 19 8 0 -2.005090 1.390013 -0.627884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3158846 1.0934208 0.9216536 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 349.3703793580 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\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996678 0.016371 -0.003032 0.079719 Ang= 9.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.963967499786E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 1.0003 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 0.000130592 0.000200862 -0.000369259 2 6 0.000150468 0.000262480 0.000031973 3 6 -0.000139280 0.000322876 0.000190381 4 6 -0.000050189 -0.000225222 0.000212095 5 6 -0.000004655 -0.000000841 -0.000052484 6 6 -0.000129876 -0.000177642 0.000223694 7 1 0.000107937 -0.000006390 -0.000087618 8 1 0.000086631 0.000008793 -0.000041659 9 1 -0.000030718 -0.000009826 0.000038038 10 6 -0.000069381 -0.000024003 0.000211948 11 1 0.000001078 0.000006438 0.000001410 12 1 -0.000006976 -0.000021551 0.000013029 13 6 0.000370066 -0.000169495 -0.000533929 14 1 -0.000024789 0.000002535 -0.000005920 15 1 -0.000015770 -0.000003372 0.000015177 16 1 -0.000216502 0.000115833 0.000090941 17 8 0.000020024 -0.000209892 0.000143924 18 16 0.000010717 -0.000035578 -0.000158296 19 8 -0.000189378 -0.000036004 0.000076552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533929 RMS 0.000155765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000781426 RMS 0.000187254 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06845 0.00197 0.01037 0.01178 0.01292 Eigenvalues --- 0.01697 0.01831 0.01949 0.01994 0.02126 Eigenvalues --- 0.02482 0.02899 0.03809 0.04412 0.04509 Eigenvalues --- 0.05154 0.06411 0.07833 0.08526 0.08595 Eigenvalues --- 0.08697 0.10149 0.10499 0.10696 0.10813 Eigenvalues --- 0.10937 0.13550 0.14613 0.14954 0.15576 Eigenvalues --- 0.17921 0.20284 0.26045 0.26420 0.26850 Eigenvalues --- 0.26894 0.27287 0.27931 0.27983 0.28049 Eigenvalues --- 0.34463 0.37145 0.37518 0.39564 0.46255 Eigenvalues --- 0.50328 0.59088 0.61139 0.73218 0.75537 Eigenvalues --- 0.77327 Eigenvectors required to have negative eigenvalues: R10 D5 D1 R18 D6 1 -0.77675 -0.19579 0.19429 0.19060 -0.17882 D27 R11 D2 D17 R8 1 0.15264 -0.14760 0.14315 -0.13887 0.13594 RFO step: Lambda0=2.129605334D-07 Lambda=-2.45692933D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07121894 RMS(Int)= 0.00111381 Iteration 2 RMS(Cart)= 0.00192663 RMS(Int)= 0.00021433 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00021433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79474 -0.00012 0.00000 0.00112 0.00106 2.79579 R2 2.62112 -0.00028 0.00000 -0.00021 -0.00010 2.62102 R3 2.06037 0.00000 0.00000 0.00053 0.00053 2.06090 R4 2.80968 0.00009 0.00000 0.00086 0.00067 2.81035 R5 2.53503 0.00009 0.00000 0.00004 0.00004 2.53507 R6 2.81281 -0.00035 0.00000 -0.00260 -0.00270 2.81011 R7 2.53147 0.00011 0.00000 0.00090 0.00090 2.53237 R8 2.63287 0.00000 0.00000 -0.00132 -0.00124 2.63163 R9 2.06245 0.00004 0.00000 0.00109 0.00109 2.06354 R10 3.61192 -0.00010 0.00000 0.01982 0.01982 3.63173 R11 2.66498 -0.00009 0.00000 -0.00045 -0.00026 2.66472 R12 2.04885 0.00001 0.00000 0.00057 0.00057 2.04942 R13 2.06076 0.00001 0.00000 -0.00020 -0.00020 2.06056 R14 2.04115 0.00000 0.00000 -0.00015 -0.00015 2.04100 R15 2.04016 0.00001 0.00000 0.00001 0.00001 2.04017 R16 2.04366 0.00001 0.00000 0.00015 0.00015 2.04382 R17 2.04198 0.00000 0.00000 0.00004 0.00004 2.04203 R18 2.78018 -0.00012 0.00000 0.00025 0.00025 2.78042 R19 2.69388 -0.00003 0.00000 0.00201 0.00201 2.69589 A1 2.09442 0.00010 0.00000 -0.00589 -0.00646 2.08796 A2 2.02858 -0.00004 0.00000 0.00005 0.00029 2.02887 A3 2.10126 -0.00005 0.00000 0.00014 0.00030 2.10156 A4 2.01063 0.00010 0.00000 0.00232 0.00138 2.01201 A5 2.12184 -0.00023 0.00000 -0.00483 -0.00437 2.11747 A6 2.15068 0.00013 0.00000 0.00247 0.00293 2.15362 A7 2.00957 -0.00028 0.00000 0.00016 -0.00094 2.00863 A8 2.16673 0.00025 0.00000 0.00018 0.00054 2.16727 A9 2.10622 0.00004 0.00000 0.00067 0.00103 2.10725 A10 2.07598 0.00025 0.00000 0.01356 0.01310 2.08907 A11 2.04778 0.00000 0.00000 -0.00225 -0.00201 2.04577 A12 1.65122 -0.00078 0.00000 -0.02655 -0.02653 1.62469 A13 2.11621 -0.00021 0.00000 -0.00742 -0.00727 2.10894 A14 1.67585 0.00037 0.00000 -0.00071 -0.00052 1.67533 A15 1.65926 0.00027 0.00000 0.01423 0.01418 1.67344 A16 2.05720 0.00001 0.00000 0.00188 0.00168 2.05888 A17 2.11232 0.00002 0.00000 -0.00134 -0.00125 2.11107 A18 2.10240 -0.00004 0.00000 -0.00108 -0.00097 2.10143 A19 2.09164 -0.00016 0.00000 -0.00323 -0.00340 2.08825 A20 2.10194 0.00005 0.00000 0.00159 0.00167 2.10361 A21 2.08239 0.00009 0.00000 0.00164 0.00174 2.08412 A22 2.15213 -0.00002 0.00000 -0.00037 -0.00037 2.15176 A23 2.15856 0.00003 0.00000 0.00056 0.00056 2.15912 A24 1.97244 -0.00001 0.00000 -0.00017 -0.00017 1.97227 A25 2.15386 0.00002 0.00000 0.00035 0.00035 2.15421 A26 2.15583 0.00000 0.00000 -0.00027 -0.00027 2.15556 A27 1.97349 -0.00002 0.00000 -0.00007 -0.00007 1.97342 A28 2.10140 -0.00050 0.00000 -0.00456 -0.00456 2.09684 A29 2.28796 -0.00012 0.00000 -0.00953 -0.00953 2.27842 D1 0.41327 0.00012 0.00000 0.06706 0.06711 0.48038 D2 -2.72009 0.00010 0.00000 0.07257 0.07259 -2.64750 D3 -3.08877 0.00010 0.00000 0.05039 0.05048 -3.03830 D4 0.06105 0.00008 0.00000 0.05590 0.05595 0.11701 D5 -0.47761 -0.00014 0.00000 -0.01631 -0.01610 -0.49371 D6 2.79369 0.00004 0.00000 -0.01641 -0.01634 2.77735 D7 3.03954 -0.00013 0.00000 0.00115 0.00132 3.04086 D8 0.02765 0.00004 0.00000 0.00105 0.00108 0.02873 D9 0.09654 -0.00007 0.00000 -0.08906 -0.08905 0.00749 D10 -3.00597 -0.00023 0.00000 -0.11885 -0.11886 -3.12483 D11 -3.05344 -0.00005 0.00000 -0.09472 -0.09469 3.13506 D12 0.12724 -0.00021 0.00000 -0.12451 -0.12450 0.00274 D13 -0.01182 0.00001 0.00000 -0.00709 -0.00708 -0.01890 D14 -3.14124 0.00000 0.00000 -0.00890 -0.00889 3.13306 D15 3.13868 -0.00001 0.00000 -0.00112 -0.00114 3.13754 D16 0.00926 -0.00002 0.00000 -0.00293 -0.00294 0.00632 D17 -0.57533 0.00010 0.00000 0.06862 0.06868 -0.50665 D18 2.87371 0.00001 0.00000 0.05657 0.05650 2.93021 D19 1.16102 0.00012 0.00000 0.05492 0.05478 1.21579 D20 2.52865 0.00025 0.00000 0.09727 0.09737 2.62602 D21 -0.30550 0.00017 0.00000 0.08522 0.08519 -0.22031 D22 -2.01819 0.00028 0.00000 0.08357 0.08347 -1.93472 D23 -0.00156 0.00009 0.00000 0.01016 0.01017 0.00861 D24 -3.14039 0.00006 0.00000 0.00882 0.00884 -3.13156 D25 -3.10201 -0.00007 0.00000 -0.02119 -0.02120 -3.12321 D26 0.04235 -0.00010 0.00000 -0.02252 -0.02254 0.01981 D27 0.54591 -0.00009 0.00000 -0.01722 -0.01745 0.52847 D28 -2.75568 -0.00018 0.00000 -0.02114 -0.02127 -2.77694 D29 -2.91558 0.00004 0.00000 -0.00354 -0.00368 -2.91926 D30 0.06601 -0.00005 0.00000 -0.00746 -0.00750 0.05851 D31 -1.17609 0.00056 0.00000 0.01136 0.01126 -1.16483 D32 1.80550 0.00047 0.00000 0.00744 0.00744 1.81295 D33 -0.99096 0.00004 0.00000 0.01543 0.01554 -0.97542 D34 1.09965 0.00021 0.00000 0.02467 0.02451 1.12416 D35 -3.05054 0.00011 0.00000 0.01955 0.01960 -3.03094 D36 -0.01346 0.00021 0.00000 -0.00645 -0.00649 -0.01996 D37 2.99988 0.00004 0.00000 -0.00635 -0.00626 2.99363 D38 -2.99601 0.00029 0.00000 -0.00253 -0.00267 -2.99868 D39 0.01734 0.00012 0.00000 -0.00243 -0.00243 0.01491 D40 1.87629 -0.00041 0.00000 -0.04618 -0.04618 1.83011 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.221943 0.001800 NO RMS Displacement 0.071252 0.001200 NO Predicted change in Energy=-1.355947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673951 -0.079934 -0.043981 2 6 0 -1.642067 -0.899882 -0.805076 3 6 0 -2.363698 -0.185305 -1.891495 4 6 0 -1.996371 1.246120 -2.057018 5 6 0 -1.558047 1.977624 -0.956063 6 6 0 -0.870304 1.288812 0.064209 7 1 0 -0.064196 -0.609774 0.688711 8 1 0 -1.604235 3.061139 -0.951980 9 1 0 -0.396135 1.854666 0.866673 10 6 0 -1.848941 -2.191231 -0.506338 11 1 0 -1.321241 -2.709473 0.280723 12 1 0 -2.550531 -2.822520 -1.030552 13 6 0 -3.290541 -0.749879 -2.677633 14 1 0 -3.602624 -1.781231 -2.584619 15 1 0 -3.801988 -0.222571 -3.470132 16 1 0 -2.345355 1.749950 -2.960777 17 8 0 -0.245423 0.826642 -2.729071 18 16 0 0.666985 -0.015057 -1.939208 19 8 0 1.050450 -1.378760 -2.107943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479469 0.000000 3 C 2.505925 1.487171 0.000000 4 C 2.749460 2.509624 1.487046 0.000000 5 C 2.418070 2.882688 2.490455 1.392596 0.000000 6 C 1.386984 2.478236 2.868454 2.401968 1.410109 7 H 1.090581 2.192086 3.482147 3.836231 3.410498 8 H 3.399445 3.963924 3.463938 2.160826 1.084507 9 H 2.156188 3.454652 3.954779 3.388074 2.165069 10 C 2.460071 1.341501 2.491460 3.773821 4.203120 11 H 2.727433 2.134598 3.489509 4.644087 4.853307 12 H 3.466505 2.138384 2.780474 4.232560 4.902240 13 C 3.772466 2.499287 1.340073 2.458466 3.661231 14 H 4.233956 2.790579 2.135963 3.467458 4.578370 15 H 4.641495 3.496645 2.135921 2.722903 4.024508 16 H 3.827501 3.487588 2.211088 1.091978 2.165771 17 O 2.866222 2.938240 2.492521 1.921831 2.488232 18 S 2.322543 2.720458 3.035836 2.949222 3.144538 19 O 2.986712 3.029263 3.623202 4.021903 4.404134 6 7 8 9 10 6 C 0.000000 7 H 2.155096 0.000000 8 H 2.170815 4.305715 0.000000 9 H 1.090401 2.493054 2.494510 0.000000 10 C 3.659775 2.667294 5.276918 4.512768 0.000000 11 H 4.029455 2.480998 5.907588 4.693668 1.080049 12 H 4.574354 3.746194 5.959790 5.487891 1.079609 13 C 4.187065 4.664891 4.510584 5.265296 2.978293 14 H 4.889481 4.960592 5.487040 5.950859 2.750047 15 H 4.834316 5.605086 4.685505 5.892590 4.058829 16 H 3.396905 4.908232 2.510725 4.296486 4.669433 17 O 2.899395 3.711787 3.161866 3.742849 4.076686 18 S 2.842008 2.791822 3.949182 3.535400 3.621979 19 O 3.939984 3.107257 5.300594 4.625580 3.410530 11 12 13 14 15 11 H 0.000000 12 H 1.800937 0.000000 13 C 4.058328 2.748879 0.000000 14 H 3.778429 2.146232 1.081542 0.000000 15 H 5.138842 3.778550 1.080595 1.803691 0.000000 16 H 5.607369 4.967430 2.687507 3.767155 2.504408 17 O 4.766587 4.638413 3.429403 4.253547 3.781424 18 S 4.017588 4.365766 4.092341 4.665350 4.728479 19 O 3.619591 4.026448 4.423149 4.694710 5.170927 16 17 18 19 16 H 0.000000 17 O 2.305624 0.000000 18 S 3.637725 1.471336 0.000000 19 O 4.695492 2.632277 1.426605 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281767 0.072423 1.455997 2 6 0 0.755337 0.801252 0.693074 3 6 0 1.417137 0.019798 -0.385364 4 6 0 0.929673 -1.376287 -0.542297 5 6 0 0.426804 -2.059653 0.561994 6 6 0 -0.203202 -1.307245 1.574606 7 1 0 -0.846637 0.657680 2.182472 8 1 0 0.380428 -3.143102 0.573886 9 1 0 -0.726638 -1.824708 2.379107 10 6 0 1.070533 2.072431 0.983555 11 1 0 0.586244 2.639539 1.764810 12 1 0 1.825186 2.637753 0.457755 13 6 0 2.391432 0.497524 -1.171700 14 1 0 2.789991 1.499178 -1.084682 15 1 0 2.858772 -0.077272 -1.958395 16 1 0 1.237527 -1.914661 -1.441071 17 8 0 -0.776819 -0.814049 -1.224360 18 16 0 -1.616844 0.108140 -0.444134 19 8 0 -1.882062 1.498286 -0.624007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2920650 1.1073784 0.9400679 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 349.7137312470 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\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999711 -0.010723 -0.003302 0.021255 Ang= -2.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.955533521437E-02 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 1.0003 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 -0.000031811 -0.000325657 0.000408524 2 6 -0.000341044 -0.000453993 0.000023100 3 6 -0.000080511 -0.000292901 0.000252777 4 6 -0.000234855 0.000487709 -0.000083545 5 6 0.000235998 -0.000135309 -0.000245529 6 6 0.000169033 0.000136645 -0.000182916 7 1 -0.000054563 -0.000017991 0.000051287 8 1 -0.000095478 -0.000010977 0.000045872 9 1 0.000031208 0.000010377 -0.000043619 10 6 -0.000178201 0.000141430 -0.000054118 11 1 0.000003852 -0.000009093 -0.000009062 12 1 -0.000000320 0.000037559 -0.000011383 13 6 -0.000009903 -0.000006289 0.000211416 14 1 0.000053966 -0.000008504 -0.000004504 15 1 0.000002678 0.000015489 -0.000001424 16 1 0.000224900 -0.000167979 -0.000061594 17 8 0.000151138 0.000351075 -0.000237540 18 16 -0.000140174 0.000219469 0.000071543 19 8 0.000294086 0.000028937 -0.000129286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487709 RMS 0.000180394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001447596 RMS 0.000324315 Search for a saddle point. Step number 14 out of a maximum of 98 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 8 9 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07050 0.00220 0.00340 0.01048 0.01400 Eigenvalues --- 0.01696 0.01835 0.01934 0.01988 0.02087 Eigenvalues --- 0.02470 0.02884 0.03812 0.04428 0.04517 Eigenvalues --- 0.05780 0.06532 0.07853 0.08528 0.08594 Eigenvalues --- 0.08752 0.10154 0.10490 0.10695 0.10811 Eigenvalues --- 0.10932 0.13705 0.14683 0.14960 0.15676 Eigenvalues --- 0.17946 0.20742 0.26048 0.26435 0.26850 Eigenvalues --- 0.26893 0.27293 0.27932 0.27985 0.28047 Eigenvalues --- 0.34496 0.37148 0.37550 0.39588 0.46244 Eigenvalues --- 0.50328 0.59138 0.61125 0.73243 0.75541 Eigenvalues --- 0.77337 Eigenvectors required to have negative eigenvalues: R10 R18 D5 D1 D6 1 -0.77396 0.19589 -0.19366 0.19274 -0.17319 D27 R11 D2 D17 D28 1 0.15947 -0.15035 0.14915 -0.14591 0.14560 RFO step: Lambda0=2.542603975D-06 Lambda=-4.23657875D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00943232 RMS(Int)= 0.00003418 Iteration 2 RMS(Cart)= 0.00004042 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79579 0.00018 0.00000 -0.00016 -0.00016 2.79563 R2 2.62102 0.00038 0.00000 0.00047 0.00047 2.62149 R3 2.06090 0.00001 0.00000 -0.00026 -0.00026 2.06064 R4 2.81035 -0.00012 0.00000 -0.00038 -0.00038 2.80997 R5 2.53507 -0.00015 0.00000 -0.00023 -0.00023 2.53484 R6 2.81011 0.00058 0.00000 0.00128 0.00128 2.81139 R7 2.53237 -0.00015 0.00000 -0.00018 -0.00018 2.53219 R8 2.63163 -0.00019 0.00000 0.00050 0.00050 2.63213 R9 2.06354 -0.00010 0.00000 -0.00049 -0.00049 2.06305 R10 3.63173 0.00025 0.00000 -0.00889 -0.00889 3.62285 R11 2.66472 0.00029 0.00000 -0.00022 -0.00022 2.66450 R12 2.04942 -0.00001 0.00000 -0.00014 -0.00014 2.04928 R13 2.06056 -0.00001 0.00000 0.00005 0.00005 2.06061 R14 2.04100 0.00000 0.00000 -0.00003 -0.00003 2.04097 R15 2.04017 -0.00002 0.00000 -0.00002 -0.00002 2.04014 R16 2.04382 -0.00001 0.00000 0.00004 0.00004 2.04386 R17 2.04203 0.00001 0.00000 0.00005 0.00005 2.04208 R18 2.78042 -0.00008 0.00000 0.00036 0.00036 2.78078 R19 2.69589 0.00007 0.00000 -0.00051 -0.00051 2.69539 A1 2.08796 -0.00022 0.00000 0.00012 0.00011 2.08808 A2 2.02887 0.00010 0.00000 0.00005 0.00005 2.02892 A3 2.10156 0.00011 0.00000 0.00036 0.00036 2.10192 A4 2.01201 -0.00016 0.00000 -0.00059 -0.00059 2.01142 A5 2.11747 0.00033 0.00000 0.00143 0.00144 2.11891 A6 2.15362 -0.00017 0.00000 -0.00086 -0.00085 2.15277 A7 2.00863 0.00051 0.00000 0.00144 0.00143 2.01005 A8 2.16727 -0.00041 0.00000 -0.00097 -0.00097 2.16631 A9 2.10725 -0.00011 0.00000 -0.00049 -0.00049 2.10676 A10 2.08907 -0.00042 0.00000 -0.00261 -0.00261 2.08646 A11 2.04577 0.00000 0.00000 -0.00007 -0.00006 2.04570 A12 1.62469 0.00145 0.00000 0.00830 0.00830 1.63299 A13 2.10894 0.00039 0.00000 0.00227 0.00226 2.11120 A14 1.67533 -0.00074 0.00000 -0.00237 -0.00236 1.67297 A15 1.67344 -0.00056 0.00000 -0.00443 -0.00442 1.66901 A16 2.05888 0.00002 0.00000 -0.00020 -0.00020 2.05868 A17 2.11107 -0.00007 0.00000 -0.00001 -0.00001 2.11106 A18 2.10143 0.00007 0.00000 0.00042 0.00042 2.10185 A19 2.08825 0.00028 0.00000 0.00109 0.00109 2.08934 A20 2.10361 -0.00009 0.00000 -0.00054 -0.00054 2.10307 A21 2.08412 -0.00016 0.00000 -0.00050 -0.00050 2.08362 A22 2.15176 0.00003 0.00000 0.00016 0.00016 2.15192 A23 2.15912 -0.00005 0.00000 -0.00028 -0.00028 2.15884 A24 1.97227 0.00002 0.00000 0.00012 0.00012 1.97239 A25 2.15421 -0.00003 0.00000 -0.00022 -0.00022 2.15399 A26 2.15556 0.00000 0.00000 0.00007 0.00007 2.15563 A27 1.97342 0.00003 0.00000 0.00015 0.00015 1.97357 A28 2.09684 0.00094 0.00000 -0.00060 -0.00060 2.09624 A29 2.27842 0.00019 0.00000 0.00243 0.00243 2.28085 D1 0.48038 -0.00002 0.00000 -0.00486 -0.00486 0.47553 D2 -2.64750 -0.00001 0.00000 -0.00409 -0.00409 -2.65158 D3 -3.03830 -0.00003 0.00000 -0.00333 -0.00333 -3.04163 D4 0.11701 -0.00001 0.00000 -0.00256 -0.00256 0.11445 D5 -0.49371 0.00021 0.00000 0.00195 0.00196 -0.49175 D6 2.77735 -0.00011 0.00000 0.00150 0.00150 2.77884 D7 3.04086 0.00023 0.00000 0.00043 0.00043 3.04129 D8 0.02873 -0.00010 0.00000 -0.00003 -0.00003 0.02870 D9 0.00749 -0.00019 0.00000 0.00650 0.00650 0.01399 D10 -3.12483 -0.00005 0.00000 0.00928 0.00928 -3.11555 D11 3.13506 -0.00020 0.00000 0.00573 0.00573 3.14079 D12 0.00274 -0.00006 0.00000 0.00851 0.00851 0.01125 D13 -0.01890 -0.00002 0.00000 -0.00011 -0.00011 -0.01900 D14 3.13306 -0.00001 0.00000 -0.00019 -0.00019 3.13287 D15 3.13754 0.00000 0.00000 0.00073 0.00073 3.13827 D16 0.00632 0.00000 0.00000 0.00064 0.00064 0.00696 D17 -0.50665 0.00009 0.00000 -0.00592 -0.00591 -0.51256 D18 2.93021 0.00015 0.00000 -0.00483 -0.00483 2.92538 D19 1.21579 0.00002 0.00000 -0.00418 -0.00419 1.21161 D20 2.62602 -0.00004 0.00000 -0.00860 -0.00859 2.61743 D21 -0.22031 0.00002 0.00000 -0.00751 -0.00751 -0.22782 D22 -1.93472 -0.00011 0.00000 -0.00686 -0.00687 -1.94159 D23 0.00861 -0.00011 0.00000 -0.00200 -0.00200 0.00661 D24 -3.13156 -0.00007 0.00000 -0.00142 -0.00142 -3.13298 D25 -3.12321 0.00003 0.00000 0.00092 0.00092 -3.12229 D26 0.01981 0.00007 0.00000 0.00150 0.00150 0.02130 D27 0.52847 0.00008 0.00000 0.00305 0.00305 0.53151 D28 -2.77694 0.00025 0.00000 0.00455 0.00455 -2.77240 D29 -2.91926 -0.00005 0.00000 0.00148 0.00148 -2.91778 D30 0.05851 0.00011 0.00000 0.00298 0.00298 0.06149 D31 -1.16483 -0.00109 0.00000 -0.00475 -0.00476 -1.16959 D32 1.81295 -0.00093 0.00000 -0.00326 -0.00326 1.80969 D33 -0.97542 -0.00003 0.00000 -0.00213 -0.00213 -0.97755 D34 1.12416 -0.00033 0.00000 -0.00380 -0.00380 1.12036 D35 -3.03094 -0.00017 0.00000 -0.00275 -0.00274 -3.03368 D36 -0.01996 -0.00040 0.00000 -0.00169 -0.00170 -0.02165 D37 2.99363 -0.00007 0.00000 -0.00125 -0.00125 2.99238 D38 -2.99868 -0.00054 0.00000 -0.00314 -0.00314 -3.00182 D39 0.01491 -0.00022 0.00000 -0.00269 -0.00269 0.01222 D40 1.83011 0.00063 0.00000 0.01370 0.01370 1.84381 Item Value Threshold Converged? Maximum Force 0.001448 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.048783 0.001800 NO RMS Displacement 0.009434 0.001200 NO Predicted change in Energy=-1.993376D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676728 -0.083439 -0.042704 2 6 0 -1.644022 -0.903012 -0.805080 3 6 0 -2.364723 -0.187080 -1.890951 4 6 0 -1.992200 1.243098 -2.061640 5 6 0 -1.555112 1.975175 -0.960239 6 6 0 -0.870416 1.286220 0.061824 7 1 0 -0.069538 -0.613044 0.692077 8 1 0 -1.601209 3.058622 -0.956686 9 1 0 -0.396244 1.852545 0.863992 10 6 0 -1.852517 -2.194475 -0.508513 11 1 0 -1.326449 -2.714510 0.278438 12 1 0 -2.554148 -2.824066 -1.034687 13 6 0 -3.298078 -0.748906 -2.671171 14 1 0 -3.614708 -1.778501 -2.573913 15 1 0 -3.810381 -0.221197 -3.462885 16 1 0 -2.337758 1.744227 -2.967902 17 8 0 -0.242952 0.831689 -2.729660 18 16 0 0.672705 -0.003263 -1.936047 19 8 0 1.076265 -1.360744 -2.105822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479383 0.000000 3 C 2.505212 1.486971 0.000000 4 C 2.750685 2.511167 1.487723 0.000000 5 C 2.418951 2.883737 2.489386 1.392862 0.000000 6 C 1.387231 2.478452 2.866513 2.401948 1.409993 7 H 1.090442 2.191931 3.481573 3.837297 3.411152 8 H 3.400379 3.964765 3.462714 2.161001 1.084433 9 H 2.156108 3.454829 3.952808 3.387893 2.164678 10 C 2.460880 1.341380 2.490607 3.774735 4.204580 11 H 2.729067 2.134570 3.488862 4.645627 4.855899 12 H 3.466954 2.138106 2.778986 4.232285 4.902685 13 C 3.771361 2.498389 1.339979 2.458643 3.658666 14 H 4.232255 2.789060 2.135771 3.467710 4.575583 15 H 4.640732 3.495985 2.135900 2.722761 4.021632 16 H 3.828338 3.488115 2.211448 1.091720 2.167160 17 O 2.871473 2.945539 2.498648 1.917128 2.481970 18 S 2.326402 2.730542 3.043319 2.944641 3.135217 19 O 2.993484 3.049822 3.641985 4.024602 4.400552 6 7 8 9 10 6 C 0.000000 7 H 2.155419 0.000000 8 H 2.170905 4.306456 0.000000 9 H 1.090429 2.493074 2.494279 0.000000 10 C 3.661291 2.668587 5.278167 4.514739 0.000000 11 H 4.032460 2.483362 5.910168 4.697462 1.080035 12 H 4.575122 3.747482 5.959882 5.489282 1.079597 13 C 4.183843 4.664051 4.507338 5.261707 2.975972 14 H 4.885771 4.959154 5.483371 5.946612 2.746676 15 H 4.831074 5.604566 4.681740 5.888854 4.056522 16 H 3.397367 4.908870 2.512992 4.297048 4.668772 17 O 2.897014 3.718281 3.153970 3.738981 4.084345 18 S 2.834692 2.798178 3.937635 3.525180 3.635384 19 O 3.936327 3.114508 5.293408 4.616633 3.438644 11 12 13 14 15 11 H 0.000000 12 H 1.800984 0.000000 13 C 4.055997 2.745505 0.000000 14 H 3.774672 2.141778 1.081563 0.000000 15 H 5.136538 3.774810 1.080621 1.803816 0.000000 16 H 5.607300 4.965224 2.688118 3.767684 2.505298 17 O 4.774741 4.645332 3.440277 4.266859 3.791139 18 S 4.031305 4.379721 4.106520 4.684042 4.740969 19 O 3.645602 4.058145 4.452959 4.732743 5.198028 16 17 18 19 16 H 0.000000 17 O 2.297324 0.000000 18 S 3.630611 1.471528 0.000000 19 O 4.694634 2.633680 1.426337 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270465 0.098090 1.456681 2 6 0 0.776279 0.800444 0.682343 3 6 0 1.420356 -0.004803 -0.389023 4 6 0 0.903142 -1.392022 -0.535425 5 6 0 0.392582 -2.055733 0.577625 6 6 0 -0.218412 -1.282142 1.585754 7 1 0 -0.820542 0.700147 2.180564 8 1 0 0.327253 -3.137958 0.600349 9 1 0 -0.748673 -1.782508 2.396613 10 6 0 1.116021 2.068763 0.956647 11 1 0 0.645625 2.653907 1.733055 12 1 0 1.878868 2.613614 0.421174 13 6 0 2.406902 0.444370 -1.176750 14 1 0 2.827455 1.437612 -1.096856 15 1 0 2.862820 -0.147078 -1.957820 16 1 0 1.195992 -1.941961 -1.431894 17 8 0 -0.794257 -0.815249 -1.214800 18 16 0 -1.619873 0.123187 -0.438212 19 8 0 -1.881901 1.511678 -0.632814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956388 1.1018691 0.9364313 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 349.5652421440 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\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.005489 -0.001838 0.007557 Ang= 1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953566159023E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0003 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 -0.000017749 -0.000023553 0.000018515 2 6 0.000065170 -0.000013062 -0.000068606 3 6 0.000024532 -0.000010751 -0.000015422 4 6 -0.000025975 -0.000035737 -0.000049201 5 6 0.000028119 0.000028917 0.000099251 6 6 -0.000033910 0.000089020 0.000006109 7 1 0.000023569 -0.000009557 -0.000022202 8 1 -0.000021023 0.000001885 0.000023842 9 1 0.000017597 0.000007096 -0.000015884 10 6 -0.000024578 0.000006730 0.000021775 11 1 0.000001952 -0.000001811 -0.000001352 12 1 -0.000005544 0.000000827 0.000003828 13 6 -0.000012628 0.000006617 0.000011286 14 1 -0.000000113 -0.000000455 -0.000000489 15 1 -0.000000518 0.000000631 0.000000363 16 1 0.000024438 -0.000006214 -0.000020290 17 8 -0.000046662 0.000046960 -0.000074680 18 16 -0.000021094 -0.000088446 0.000093713 19 8 0.000024417 0.000000904 -0.000010555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099251 RMS 0.000034867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140524 RMS 0.000030679 Search for a saddle point. Step number 15 out of a maximum of 98 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 8 9 10 11 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06938 0.00085 0.01031 0.01154 0.01254 Eigenvalues --- 0.01695 0.01827 0.01935 0.01983 0.02070 Eigenvalues --- 0.02472 0.02878 0.03848 0.04424 0.04520 Eigenvalues --- 0.05738 0.06496 0.07842 0.08527 0.08593 Eigenvalues --- 0.08722 0.10156 0.10491 0.10696 0.10811 Eigenvalues --- 0.10932 0.13724 0.14740 0.14964 0.15712 Eigenvalues --- 0.17970 0.21111 0.26048 0.26449 0.26850 Eigenvalues --- 0.26894 0.27294 0.27932 0.27984 0.28047 Eigenvalues --- 0.34928 0.37160 0.37600 0.39577 0.46243 Eigenvalues --- 0.50321 0.59193 0.61164 0.73288 0.75542 Eigenvalues --- 0.77341 Eigenvectors required to have negative eigenvalues: R10 R18 D5 D1 D6 1 -0.78003 0.19197 -0.19187 0.18641 -0.17860 D27 R11 D17 R8 D2 1 0.15078 -0.14795 -0.14180 0.13797 0.13443 RFO step: Lambda0=7.136665658D-08 Lambda=-7.23925664D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00350318 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79563 0.00002 0.00000 0.00001 0.00001 2.79564 R2 2.62149 0.00006 0.00000 -0.00007 -0.00007 2.62142 R3 2.06064 0.00000 0.00000 -0.00001 -0.00001 2.06062 R4 2.80997 0.00000 0.00000 0.00004 0.00004 2.81000 R5 2.53484 0.00000 0.00000 0.00002 0.00002 2.53486 R6 2.81139 -0.00002 0.00000 -0.00001 -0.00001 2.81138 R7 2.53219 0.00000 0.00000 -0.00005 -0.00005 2.53214 R8 2.63213 0.00010 0.00000 0.00008 0.00008 2.63221 R9 2.06305 0.00001 0.00000 0.00003 0.00003 2.06308 R10 3.62285 -0.00003 0.00000 0.00050 0.00050 3.62335 R11 2.66450 -0.00005 0.00000 -0.00001 -0.00001 2.66449 R12 2.04928 0.00000 0.00000 -0.00004 -0.00004 2.04924 R13 2.06061 0.00000 0.00000 0.00001 0.00001 2.06062 R14 2.04097 0.00000 0.00000 0.00002 0.00002 2.04099 R15 2.04014 0.00000 0.00000 0.00001 0.00001 2.04015 R16 2.04386 0.00000 0.00000 -0.00002 -0.00002 2.04384 R17 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 R18 2.78078 0.00010 0.00000 -0.00003 -0.00003 2.78076 R19 2.69539 0.00001 0.00000 -0.00014 -0.00014 2.69525 A1 2.08808 0.00001 0.00000 0.00042 0.00042 2.08850 A2 2.02892 -0.00001 0.00000 0.00003 0.00003 2.02895 A3 2.10192 0.00000 0.00000 0.00024 0.00024 2.10216 A4 2.01142 0.00001 0.00000 0.00006 0.00006 2.01147 A5 2.11891 0.00000 0.00000 0.00009 0.00009 2.11900 A6 2.15277 -0.00001 0.00000 -0.00017 -0.00017 2.15260 A7 2.01005 -0.00002 0.00000 -0.00016 -0.00016 2.00989 A8 2.16631 0.00001 0.00000 0.00011 0.00011 2.16641 A9 2.10676 0.00001 0.00000 0.00003 0.00003 2.10679 A10 2.08646 0.00001 0.00000 -0.00051 -0.00051 2.08595 A11 2.04570 0.00000 0.00000 0.00028 0.00028 2.04599 A12 1.63299 -0.00009 0.00000 0.00001 0.00001 1.63300 A13 2.11120 -0.00001 0.00000 0.00032 0.00032 2.11152 A14 1.67297 0.00004 0.00000 0.00113 0.00113 1.67410 A15 1.66901 0.00003 0.00000 -0.00146 -0.00146 1.66755 A16 2.05868 0.00000 0.00000 -0.00010 -0.00010 2.05858 A17 2.11106 0.00002 0.00000 0.00025 0.00025 2.11132 A18 2.10185 -0.00002 0.00000 -0.00004 -0.00004 2.10181 A19 2.08934 -0.00002 0.00000 0.00003 0.00003 2.08937 A20 2.10307 0.00001 0.00000 0.00000 0.00000 2.10308 A21 2.08362 0.00000 0.00000 -0.00013 -0.00013 2.08349 A22 2.15192 0.00000 0.00000 0.00002 0.00002 2.15195 A23 2.15884 0.00000 0.00000 -0.00003 -0.00003 2.15880 A24 1.97239 0.00000 0.00000 0.00001 0.00001 1.97240 A25 2.15399 0.00000 0.00000 0.00000 0.00000 2.15399 A26 2.15563 0.00000 0.00000 -0.00001 -0.00001 2.15562 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09624 -0.00014 0.00000 0.00004 0.00004 2.09629 A29 2.28085 0.00002 0.00000 0.00058 0.00058 2.28144 D1 0.47553 0.00001 0.00000 -0.00336 -0.00336 0.47217 D2 -2.65158 0.00002 0.00000 -0.00209 -0.00209 -2.65368 D3 -3.04163 0.00002 0.00000 -0.00137 -0.00137 -3.04300 D4 0.11445 0.00003 0.00000 -0.00011 -0.00011 0.11434 D5 -0.49175 -0.00001 0.00000 0.00098 0.00098 -0.49077 D6 2.77884 0.00002 0.00000 0.00182 0.00182 2.78067 D7 3.04129 -0.00002 0.00000 -0.00105 -0.00105 3.04024 D8 0.02870 0.00001 0.00000 -0.00020 -0.00020 0.02850 D9 0.01399 0.00001 0.00000 0.00454 0.00454 0.01853 D10 -3.11555 0.00001 0.00000 0.00676 0.00676 -3.10879 D11 3.14079 -0.00001 0.00000 0.00325 0.00325 -3.13915 D12 0.01125 -0.00001 0.00000 0.00547 0.00547 0.01672 D13 -0.01900 -0.00001 0.00000 -0.00069 -0.00069 -0.01970 D14 3.13287 -0.00001 0.00000 -0.00046 -0.00046 3.13241 D15 3.13827 0.00001 0.00000 0.00068 0.00068 3.13895 D16 0.00696 0.00000 0.00000 0.00091 0.00091 0.00787 D17 -0.51256 -0.00001 0.00000 -0.00374 -0.00374 -0.51630 D18 2.92538 -0.00003 0.00000 -0.00412 -0.00412 2.92126 D19 1.21161 -0.00001 0.00000 -0.00251 -0.00251 1.20910 D20 2.61743 -0.00001 0.00000 -0.00588 -0.00588 2.61154 D21 -0.22782 -0.00002 0.00000 -0.00626 -0.00626 -0.23408 D22 -1.94159 -0.00001 0.00000 -0.00464 -0.00464 -1.94624 D23 0.00661 0.00000 0.00000 -0.00114 -0.00114 0.00547 D24 -3.13298 0.00000 0.00000 -0.00101 -0.00102 -3.13399 D25 -3.12229 0.00000 0.00000 0.00120 0.00120 -3.12109 D26 0.02130 0.00000 0.00000 0.00132 0.00132 0.02263 D27 0.53151 0.00001 0.00000 0.00137 0.00137 0.53289 D28 -2.77240 -0.00001 0.00000 0.00215 0.00215 -2.77025 D29 -2.91778 0.00003 0.00000 0.00175 0.00175 -2.91603 D30 0.06149 0.00001 0.00000 0.00252 0.00252 0.06401 D31 -1.16959 0.00008 0.00000 0.00079 0.00079 -1.16879 D32 1.80969 0.00007 0.00000 0.00157 0.00157 1.81125 D33 -0.97755 0.00002 0.00000 -0.00155 -0.00155 -0.97910 D34 1.12036 0.00003 0.00000 -0.00192 -0.00192 1.11844 D35 -3.03368 0.00003 0.00000 -0.00166 -0.00166 -3.03534 D36 -0.02165 0.00001 0.00000 -0.00002 -0.00002 -0.02167 D37 2.99238 -0.00001 0.00000 -0.00085 -0.00085 2.99153 D38 -3.00182 0.00002 0.00000 -0.00082 -0.00082 -3.00264 D39 0.01222 0.00000 0.00000 -0.00165 -0.00164 0.01057 D40 1.84381 0.00005 0.00000 0.00286 0.00286 1.84667 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.010451 0.001800 NO RMS Displacement 0.003503 0.001200 NO Predicted change in Energy=-3.262776D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677949 -0.082926 -0.042122 2 6 0 -1.643032 -0.903230 -0.806523 3 6 0 -2.364757 -0.186963 -1.891519 4 6 0 -1.990808 1.242713 -2.063239 5 6 0 -1.555424 1.975272 -0.961430 6 6 0 -0.872026 1.286693 0.061749 7 1 0 -0.070926 -0.612279 0.692969 8 1 0 -1.602323 3.058664 -0.957765 9 1 0 -0.398434 1.853458 0.863952 10 6 0 -1.849994 -2.195325 -0.511589 11 1 0 -1.323722 -2.715605 0.275075 12 1 0 -2.550333 -2.825260 -1.039082 13 6 0 -3.301746 -0.747288 -2.668412 14 1 0 -3.620238 -1.776141 -2.569511 15 1 0 -3.815352 -0.219016 -3.458899 16 1 0 -2.333739 1.743146 -2.970899 17 8 0 -0.241153 0.829062 -2.729565 18 16 0 0.673871 -0.004340 -1.933624 19 8 0 1.079873 -1.361296 -2.101135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479390 0.000000 3 C 2.505278 1.486990 0.000000 4 C 2.750606 2.511046 1.487716 0.000000 5 C 2.418940 2.883998 2.489045 1.392905 0.000000 6 C 1.387196 2.478731 2.866211 2.401912 1.409989 7 H 1.090435 2.191950 3.481685 3.837137 3.411186 8 H 3.400362 3.964988 3.462267 2.161173 1.084413 9 H 2.156080 3.455263 3.952514 3.387789 2.164598 10 C 2.460958 1.341391 2.490523 3.774593 4.205117 11 H 2.729219 2.134600 3.488827 4.645535 4.856641 12 H 3.467009 2.138102 2.778794 4.232064 4.903160 13 C 3.771351 2.498455 1.339953 2.458637 3.657288 14 H 4.232226 2.789165 2.135741 3.467684 4.574110 15 H 4.640709 3.496029 2.135868 2.722770 4.019891 16 H 3.828044 3.487822 2.211639 1.091734 2.167400 17 O 2.871387 2.943499 2.498864 1.917392 2.483426 18 S 2.326236 2.728809 3.044402 2.944904 3.135886 19 O 2.993944 3.049599 3.645336 4.026336 4.401863 6 7 8 9 10 6 C 0.000000 7 H 2.155526 0.000000 8 H 2.170858 4.306497 0.000000 9 H 1.090432 2.493262 2.494098 0.000000 10 C 3.661910 2.668722 5.278713 4.515726 0.000000 11 H 4.033352 2.483570 5.910981 4.698859 1.080043 12 H 4.575664 3.747632 5.960360 5.490229 1.079603 13 C 4.182630 4.664258 4.505509 5.260294 2.975950 14 H 4.884378 4.959432 5.481335 5.944971 2.746729 15 H 4.829626 5.604764 4.679354 5.887064 4.056484 16 H 3.397339 4.908389 2.513616 4.296936 4.668380 17 O 2.898079 3.717550 3.156451 3.739986 4.081017 18 S 2.835150 2.797017 3.938954 3.525293 3.632147 19 O 3.936981 3.113258 5.295046 4.616468 3.436041 11 12 13 14 15 11 H 0.000000 12 H 1.801002 0.000000 13 C 4.055979 2.745415 0.000000 14 H 3.774685 2.141858 1.081553 0.000000 15 H 5.136510 3.774691 1.080616 1.803806 0.000000 16 H 5.606866 4.964792 2.689014 3.768497 2.506671 17 O 4.771214 4.641563 3.443231 4.269767 3.795430 18 S 4.027368 4.376447 4.110646 4.688603 4.746121 19 O 3.641126 4.055803 4.460649 4.741573 5.206875 16 17 18 19 16 H 0.000000 17 O 2.296238 0.000000 18 S 3.629789 1.471513 0.000000 19 O 4.695402 2.633952 1.426263 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271464 0.096040 1.456328 2 6 0 0.770210 0.805015 0.681174 3 6 0 1.421422 0.002667 -0.388078 4 6 0 0.911029 -1.386936 -0.535737 5 6 0 0.404345 -2.053794 0.577257 6 6 0 -0.211273 -1.283831 1.585344 7 1 0 -0.825886 0.694935 2.179509 8 1 0 0.346008 -3.136388 0.600412 9 1 0 -0.739276 -1.787428 2.395680 10 6 0 1.100804 2.076114 0.953832 11 1 0 0.625765 2.659093 1.729053 12 1 0 1.860025 2.625585 0.417913 13 6 0 2.409961 0.455423 -1.171197 14 1 0 2.826465 1.450207 -1.089415 15 1 0 2.871629 -0.134349 -1.950147 16 1 0 1.205774 -1.934595 -1.432999 17 8 0 -0.788871 -0.817878 -1.216107 18 16 0 -1.620503 0.114525 -0.438698 19 8 0 -1.892713 1.501170 -0.631939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2967146 1.1014230 0.9356464 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 349.5549037440 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\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000018 0.000418 -0.002844 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953590781700E-02 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0003 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 0.000064966 -0.000069212 -0.000055488 2 6 -0.000069079 0.000009867 0.000046659 3 6 -0.000003232 0.000013999 0.000041695 4 6 0.000013229 -0.000003119 -0.000048578 5 6 -0.000013003 -0.000008246 0.000000472 6 6 0.000015610 0.000038593 0.000002280 7 1 -0.000015400 -0.000000476 0.000023742 8 1 0.000013965 0.000005332 -0.000014143 9 1 -0.000015088 -0.000003101 0.000013000 10 6 0.000003431 0.000000226 0.000008480 11 1 -0.000000674 0.000000639 -0.000000001 12 1 0.000002828 -0.000003347 -0.000002033 13 6 0.000024935 -0.000007983 -0.000031982 14 1 -0.000003587 0.000000198 0.000000414 15 1 0.000001408 -0.000001041 -0.000001375 16 1 -0.000027078 -0.000004029 0.000021092 17 8 -0.000009927 0.000044634 0.000001609 18 16 0.000004843 0.000006132 0.000001681 19 8 0.000011852 -0.000019066 -0.000007524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069212 RMS 0.000024053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058774 RMS 0.000017004 Search for a saddle point. Step number 16 out of a maximum of 98 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 8 9 10 11 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06873 0.00277 0.01012 0.01194 0.01354 Eigenvalues --- 0.01699 0.01825 0.01933 0.01980 0.02103 Eigenvalues --- 0.02466 0.02886 0.03895 0.04421 0.04522 Eigenvalues --- 0.05619 0.06498 0.07823 0.08519 0.08590 Eigenvalues --- 0.08662 0.10151 0.10492 0.10696 0.10810 Eigenvalues --- 0.10933 0.13722 0.14753 0.14965 0.15726 Eigenvalues --- 0.17980 0.21153 0.26045 0.26453 0.26850 Eigenvalues --- 0.26894 0.27292 0.27931 0.27976 0.28045 Eigenvalues --- 0.34233 0.37108 0.37567 0.39568 0.46159 Eigenvalues --- 0.50311 0.59214 0.61049 0.73312 0.75542 Eigenvalues --- 0.77350 Eigenvectors required to have negative eigenvalues: R10 R18 D5 D1 D6 1 -0.77943 0.19422 -0.19085 0.18656 -0.17217 D27 R11 D17 D2 R8 1 0.15118 -0.14959 -0.14128 0.13897 0.13838 RFO step: Lambda0=3.369574487D-09 Lambda=-8.97869601D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00345441 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79564 0.00000 0.00000 0.00002 0.00002 2.79566 R2 2.62142 0.00005 0.00000 0.00006 0.00006 2.62148 R3 2.06062 0.00001 0.00000 0.00001 0.00001 2.06063 R4 2.81000 0.00001 0.00000 -0.00003 -0.00003 2.80998 R5 2.53486 0.00000 0.00000 -0.00002 -0.00002 2.53485 R6 2.81138 0.00001 0.00000 -0.00003 -0.00003 2.81134 R7 2.53214 0.00001 0.00000 0.00005 0.00005 2.53219 R8 2.63221 0.00000 0.00000 -0.00007 -0.00007 2.63214 R9 2.06308 -0.00001 0.00000 -0.00002 -0.00002 2.06306 R10 3.62335 0.00000 0.00000 0.00036 0.00036 3.62371 R11 2.66449 0.00002 0.00000 0.00003 0.00003 2.66453 R12 2.04924 0.00000 0.00000 0.00004 0.00004 2.04928 R13 2.06062 0.00000 0.00000 -0.00001 -0.00001 2.06061 R14 2.04099 0.00000 0.00000 -0.00001 -0.00001 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04384 0.00000 0.00000 0.00001 0.00001 2.04385 R17 2.04207 0.00000 0.00000 0.00001 0.00001 2.04208 R18 2.78076 0.00001 0.00000 0.00000 0.00000 2.78076 R19 2.69525 0.00002 0.00000 0.00009 0.00009 2.69534 A1 2.08850 -0.00002 0.00000 -0.00040 -0.00040 2.08810 A2 2.02895 0.00001 0.00000 0.00002 0.00002 2.02897 A3 2.10216 0.00000 0.00000 -0.00008 -0.00008 2.10208 A4 2.01147 0.00000 0.00000 -0.00003 -0.00004 2.01144 A5 2.11900 -0.00001 0.00000 -0.00010 -0.00010 2.11890 A6 2.15260 0.00001 0.00000 0.00014 0.00014 2.15274 A7 2.00989 0.00003 0.00000 0.00015 0.00014 2.01003 A8 2.16641 0.00000 0.00000 -0.00009 -0.00009 2.16633 A9 2.10679 -0.00002 0.00000 -0.00004 -0.00003 2.10676 A10 2.08595 -0.00002 0.00000 0.00046 0.00046 2.08641 A11 2.04599 0.00000 0.00000 -0.00020 -0.00020 2.04579 A12 1.63300 0.00006 0.00000 -0.00036 -0.00036 1.63264 A13 2.11152 0.00001 0.00000 -0.00018 -0.00018 2.11134 A14 1.67410 -0.00003 0.00000 -0.00072 -0.00072 1.67338 A15 1.66755 -0.00001 0.00000 0.00081 0.00081 1.66836 A16 2.05858 0.00001 0.00000 0.00010 0.00010 2.05868 A17 2.11132 -0.00001 0.00000 -0.00015 -0.00015 2.11117 A18 2.10181 0.00001 0.00000 -0.00003 -0.00003 2.10178 A19 2.08937 0.00001 0.00000 -0.00005 -0.00005 2.08932 A20 2.10308 0.00000 0.00000 0.00003 0.00003 2.10310 A21 2.08349 0.00000 0.00000 0.00007 0.00007 2.08357 A22 2.15195 0.00000 0.00000 -0.00001 -0.00001 2.15193 A23 2.15880 0.00000 0.00000 0.00002 0.00002 2.15882 A24 1.97240 0.00000 0.00000 -0.00001 -0.00001 1.97239 A25 2.15399 0.00000 0.00000 0.00000 0.00000 2.15399 A26 2.15562 0.00000 0.00000 0.00000 0.00000 2.15562 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09629 0.00005 0.00000 -0.00030 -0.00030 2.09599 A29 2.28144 0.00000 0.00000 -0.00039 -0.00039 2.28105 D1 0.47217 0.00002 0.00000 0.00326 0.00326 0.47543 D2 -2.65368 0.00000 0.00000 0.00295 0.00295 -2.65072 D3 -3.04300 -0.00001 0.00000 0.00195 0.00195 -3.04105 D4 0.11434 -0.00002 0.00000 0.00164 0.00164 0.11598 D5 -0.49077 0.00000 0.00000 -0.00072 -0.00072 -0.49150 D6 2.78067 -0.00002 0.00000 -0.00114 -0.00114 2.77953 D7 3.04024 0.00002 0.00000 0.00063 0.00063 3.04087 D8 0.02850 0.00000 0.00000 0.00022 0.00022 0.02871 D9 0.01853 -0.00003 0.00000 -0.00446 -0.00446 0.01407 D10 -3.10879 -0.00003 0.00000 -0.00601 -0.00601 -3.11480 D11 -3.13915 -0.00001 0.00000 -0.00415 -0.00415 3.13989 D12 0.01672 -0.00001 0.00000 -0.00570 -0.00570 0.01102 D13 -0.01970 0.00001 0.00000 0.00008 0.00008 -0.01962 D14 3.13241 0.00001 0.00000 -0.00008 -0.00008 3.13234 D15 3.13895 -0.00001 0.00000 -0.00025 -0.00025 3.13869 D16 0.00787 0.00000 0.00000 -0.00041 -0.00041 0.00746 D17 -0.51630 0.00001 0.00000 0.00356 0.00356 -0.51275 D18 2.92126 0.00003 0.00000 0.00329 0.00329 2.92455 D19 1.20910 0.00001 0.00000 0.00258 0.00258 1.21168 D20 2.61154 0.00001 0.00000 0.00505 0.00505 2.61659 D21 -0.23408 0.00003 0.00000 0.00478 0.00478 -0.22929 D22 -1.94624 0.00001 0.00000 0.00408 0.00408 -1.94216 D23 0.00547 0.00000 0.00000 0.00062 0.00062 0.00609 D24 -3.13399 0.00000 0.00000 0.00058 0.00058 -3.13341 D25 -3.12109 0.00000 0.00000 -0.00102 -0.00102 -3.12211 D26 0.02263 0.00000 0.00000 -0.00105 -0.00105 0.02157 D27 0.53289 0.00000 0.00000 -0.00103 -0.00103 0.53186 D28 -2.77025 0.00001 0.00000 -0.00156 -0.00156 -2.77181 D29 -2.91603 -0.00001 0.00000 -0.00075 -0.00075 -2.91678 D30 0.06401 -0.00001 0.00000 -0.00128 -0.00128 0.06273 D31 -1.16879 -0.00004 0.00000 -0.00028 -0.00028 -1.16907 D32 1.81125 -0.00004 0.00000 -0.00081 -0.00081 1.81045 D33 -0.97910 0.00002 0.00000 0.00155 0.00155 -0.97755 D34 1.11844 0.00000 0.00000 0.00187 0.00187 1.12031 D35 -3.03534 0.00001 0.00000 0.00170 0.00170 -3.03363 D36 -0.02167 -0.00002 0.00000 -0.00034 -0.00034 -0.02202 D37 2.99153 0.00001 0.00000 0.00006 0.00006 2.99160 D38 -3.00264 -0.00002 0.00000 0.00020 0.00020 -3.00244 D39 0.01057 0.00001 0.00000 0.00060 0.00060 0.01118 D40 1.84667 0.00002 0.00000 -0.00201 -0.00201 1.84465 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.010478 0.001800 NO RMS Displacement 0.003455 0.001200 NO Predicted change in Energy=-4.472554D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676653 -0.083373 -0.042762 2 6 0 -1.643652 -0.903058 -0.805421 3 6 0 -2.364430 -0.187125 -1.891246 4 6 0 -1.992195 1.243135 -2.061669 5 6 0 -1.555570 1.975129 -0.960023 6 6 0 -0.870629 1.286229 0.061932 7 1 0 -0.068998 -0.613015 0.691605 8 1 0 -1.602360 3.058545 -0.955990 9 1 0 -0.396204 1.852656 0.863874 10 6 0 -1.852626 -2.194348 -0.508426 11 1 0 -1.326794 -2.714314 0.278729 12 1 0 -2.554411 -2.823876 -1.034478 13 6 0 -3.298130 -0.748816 -2.671149 14 1 0 -3.614693 -1.778436 -2.573960 15 1 0 -3.810747 -0.220974 -3.462571 16 1 0 -2.337064 1.744200 -2.968231 17 8 0 -0.242573 0.831442 -2.729845 18 16 0 0.672698 -0.003697 -1.936007 19 8 0 1.076819 -1.360965 -2.105932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479398 0.000000 3 C 2.505244 1.486975 0.000000 4 C 2.750683 2.511132 1.487698 0.000000 5 C 2.418945 2.883682 2.489332 1.392868 0.000000 6 C 1.387226 2.478476 2.866551 2.401967 1.410007 7 H 1.090440 2.191973 3.481595 3.837251 3.411197 8 H 3.400377 3.964678 3.462633 2.161067 1.084433 9 H 2.156119 3.454943 3.952885 3.387846 2.164654 10 C 2.460888 1.341382 2.490598 3.774696 4.204369 11 H 2.729082 2.134580 3.488863 4.645603 4.855690 12 H 3.466963 2.138105 2.778957 4.232232 4.902416 13 C 3.771389 2.498405 1.339978 2.458618 3.658462 14 H 4.232290 2.789089 2.135774 3.467684 4.575373 15 H 4.640751 3.495995 2.135893 2.722733 4.021373 16 H 3.828232 3.488057 2.211484 1.091722 2.167248 17 O 2.871538 2.945321 2.498601 1.917584 2.482792 18 S 2.326258 2.729936 3.042992 2.944833 3.135838 19 O 2.993923 3.049913 3.642278 4.025189 4.401375 6 7 8 9 10 6 C 0.000000 7 H 2.155511 0.000000 8 H 2.170875 4.306521 0.000000 9 H 1.090427 2.493246 2.494170 0.000000 10 C 3.661153 2.668710 5.277862 4.514711 0.000000 11 H 4.032298 2.483540 5.909853 4.697405 1.080036 12 H 4.574953 3.747605 5.959483 5.489222 1.079601 13 C 4.183766 4.664102 4.507040 5.261675 2.975972 14 H 4.885692 4.959241 5.483037 5.946613 2.746688 15 H 4.830949 5.604601 4.681364 5.888732 4.056527 16 H 3.397360 4.908664 2.513247 4.296944 4.668777 17 O 2.897465 3.717917 3.155245 3.739158 4.084407 18 S 2.835053 2.797450 3.938737 3.525327 3.635134 19 O 3.936981 3.114247 5.294566 4.617023 3.439215 11 12 13 14 15 11 H 0.000000 12 H 1.800989 0.000000 13 C 4.055999 2.745484 0.000000 14 H 3.774677 2.141763 1.081561 0.000000 15 H 5.136545 3.774800 1.080621 1.803816 0.000000 16 H 5.607294 4.965276 2.688315 3.767858 2.505598 17 O 4.774876 4.645451 3.440507 4.266961 3.791613 18 S 4.031187 4.379544 4.106472 4.683846 4.741191 19 O 3.646302 4.058812 4.453580 4.733247 5.198880 16 17 18 19 16 H 0.000000 17 O 2.297139 0.000000 18 S 3.630331 1.471515 0.000000 19 O 4.694700 2.633763 1.426311 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270419 0.097222 1.456719 2 6 0 0.775127 0.801136 0.682150 3 6 0 1.420082 -0.003085 -0.389464 4 6 0 0.904742 -1.390971 -0.535902 5 6 0 0.395562 -2.055532 0.577280 6 6 0 -0.216452 -1.282951 1.585584 7 1 0 -0.821563 0.698524 2.180415 8 1 0 0.332189 -3.137869 0.600205 9 1 0 -0.746290 -1.784230 2.396152 10 6 0 1.113888 2.069562 0.957182 11 1 0 0.643137 2.653863 1.734011 12 1 0 1.876180 2.615368 0.421882 13 6 0 2.406335 0.447282 -1.176876 14 1 0 2.825679 1.441022 -1.096839 15 1 0 2.863142 -0.143587 -1.957864 16 1 0 1.197439 -1.940202 -1.432858 17 8 0 -0.793755 -0.815673 -1.215073 18 16 0 -1.619962 0.121745 -0.437907 19 8 0 -1.884209 1.509825 -0.632255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956454 1.1017373 0.9363692 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 349.5591493254 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\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000159 -0.000497 0.002274 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953542937265E-02 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 1.0003 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 0.000004946 -0.000025265 -0.000003928 2 6 0.000001983 -0.000004600 -0.000007390 3 6 0.000004484 -0.000002292 0.000002371 4 6 -0.000008851 -0.000002258 -0.000024688 5 6 0.000005674 0.000006188 0.000024485 6 6 0.000001289 0.000032056 -0.000000206 7 1 0.000003504 -0.000002677 -0.000002091 8 1 -0.000005892 0.000001675 0.000005340 9 1 0.000000813 0.000001784 -0.000001735 10 6 -0.000005682 0.000003331 0.000005700 11 1 0.000000528 -0.000000311 -0.000000685 12 1 -0.000000920 -0.000000061 0.000000951 13 6 0.000001766 -0.000000226 -0.000000790 14 1 -0.000001486 0.000000551 0.000000742 15 1 0.000000865 -0.000000142 -0.000000669 16 1 -0.000000429 -0.000001385 -0.000000011 17 8 -0.000012848 0.000017717 -0.000024825 18 16 -0.000000180 -0.000021636 0.000031116 19 8 0.000010438 -0.000002451 -0.000003686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032056 RMS 0.000010282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034849 RMS 0.000007350 Search for a saddle point. Step number 17 out of a maximum of 98 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 8 9 10 11 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06708 0.00217 0.00966 0.01177 0.01297 Eigenvalues --- 0.01709 0.01843 0.01907 0.01956 0.02090 Eigenvalues --- 0.02451 0.02912 0.03929 0.04421 0.04524 Eigenvalues --- 0.05460 0.06526 0.07790 0.08476 0.08567 Eigenvalues --- 0.08607 0.10149 0.10490 0.10695 0.10810 Eigenvalues --- 0.10932 0.13721 0.14779 0.14967 0.15743 Eigenvalues --- 0.17990 0.21289 0.26041 0.26457 0.26850 Eigenvalues --- 0.26894 0.27290 0.27930 0.27958 0.28043 Eigenvalues --- 0.33026 0.37082 0.37544 0.39573 0.46061 Eigenvalues --- 0.50294 0.59207 0.60899 0.73304 0.75542 Eigenvalues --- 0.77349 Eigenvectors required to have negative eigenvalues: R10 R18 D1 D5 D6 1 -0.78478 0.19566 0.18950 -0.18917 -0.16246 D2 R11 D27 R8 D17 1 0.15508 -0.15197 0.14618 0.13955 -0.13167 RFO step: Lambda0=5.358286856D-09 Lambda=-5.86104903D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082570 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79566 0.00000 0.00000 0.00002 0.00002 2.79568 R2 2.62148 0.00003 0.00000 0.00004 0.00004 2.62152 R3 2.06063 0.00000 0.00000 0.00000 0.00000 2.06064 R4 2.80998 0.00000 0.00000 0.00000 0.00000 2.80997 R5 2.53485 0.00000 0.00000 -0.00001 -0.00001 2.53484 R6 2.81134 0.00000 0.00000 -0.00002 -0.00002 2.81133 R7 2.53219 0.00000 0.00000 0.00001 0.00001 2.53220 R8 2.63214 0.00003 0.00000 0.00000 0.00000 2.63214 R9 2.06306 0.00000 0.00000 -0.00001 -0.00001 2.06304 R10 3.62371 0.00000 0.00000 0.00046 0.00046 3.62417 R11 2.66453 -0.00001 0.00000 0.00001 0.00001 2.66454 R12 2.04928 0.00000 0.00000 0.00001 0.00001 2.04929 R13 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04385 0.00000 0.00000 0.00000 0.00000 2.04386 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78076 0.00003 0.00000 0.00003 0.00003 2.78079 R19 2.69534 0.00001 0.00000 0.00000 0.00000 2.69534 A1 2.08810 0.00000 0.00000 -0.00011 -0.00011 2.08798 A2 2.02897 0.00000 0.00000 0.00002 0.00002 2.02899 A3 2.10208 0.00000 0.00000 0.00004 0.00004 2.10212 A4 2.01144 0.00000 0.00000 0.00000 0.00000 2.01143 A5 2.11890 0.00000 0.00000 -0.00003 -0.00003 2.11887 A6 2.15274 0.00000 0.00000 0.00003 0.00003 2.15277 A7 2.01003 0.00000 0.00000 0.00004 0.00004 2.01007 A8 2.16633 0.00000 0.00000 -0.00002 -0.00002 2.16630 A9 2.10676 0.00000 0.00000 -0.00001 -0.00001 2.10674 A10 2.08641 0.00000 0.00000 0.00005 0.00005 2.08647 A11 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A12 1.63264 -0.00001 0.00000 -0.00024 -0.00024 1.63240 A13 2.11134 0.00000 0.00000 0.00002 0.00002 2.11135 A14 1.67338 0.00000 0.00000 -0.00001 -0.00001 1.67337 A15 1.66836 0.00001 0.00000 0.00002 0.00002 1.66838 A16 2.05868 0.00000 0.00000 0.00003 0.00003 2.05871 A17 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A18 2.10178 0.00000 0.00000 -0.00002 -0.00002 2.10176 A19 2.08932 0.00000 0.00000 -0.00002 -0.00002 2.08930 A20 2.10310 0.00000 0.00000 0.00002 0.00002 2.10312 A21 2.08357 0.00000 0.00000 0.00000 0.00000 2.08356 A22 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A23 2.15882 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97239 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15399 0.00000 0.00000 0.00001 0.00001 2.15400 A26 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09599 -0.00003 0.00000 -0.00013 -0.00013 2.09586 A29 2.28105 0.00001 0.00000 0.00002 0.00002 2.28106 D1 0.47543 0.00001 0.00000 0.00082 0.00082 0.47625 D2 -2.65072 0.00001 0.00000 0.00111 0.00111 -2.64961 D3 -3.04105 0.00000 0.00000 0.00069 0.00069 -3.04036 D4 0.11598 0.00000 0.00000 0.00098 0.00098 0.11696 D5 -0.49150 0.00000 0.00000 -0.00008 -0.00008 -0.49157 D6 2.77953 0.00000 0.00000 -0.00008 -0.00008 2.77945 D7 3.04087 0.00000 0.00000 0.00007 0.00007 3.04095 D8 0.02871 0.00000 0.00000 0.00007 0.00007 0.02878 D9 0.01407 0.00000 0.00000 -0.00111 -0.00111 0.01296 D10 -3.11480 0.00000 0.00000 -0.00114 -0.00114 -3.11594 D11 3.13989 0.00000 0.00000 -0.00140 -0.00140 3.13848 D12 0.01102 0.00000 0.00000 -0.00143 -0.00143 0.00958 D13 -0.01962 0.00000 0.00000 -0.00023 -0.00023 -0.01985 D14 3.13234 0.00000 0.00000 -0.00023 -0.00023 3.13210 D15 3.13869 0.00000 0.00000 0.00009 0.00009 3.13878 D16 0.00746 0.00000 0.00000 0.00008 0.00008 0.00754 D17 -0.51275 0.00000 0.00000 0.00076 0.00076 -0.51198 D18 2.92455 0.00000 0.00000 0.00052 0.00052 2.92507 D19 1.21168 -0.00001 0.00000 0.00062 0.00062 1.21230 D20 2.61659 0.00000 0.00000 0.00079 0.00079 2.61739 D21 -0.22929 0.00000 0.00000 0.00054 0.00054 -0.22875 D22 -1.94216 -0.00001 0.00000 0.00065 0.00065 -1.94151 D23 0.00609 0.00000 0.00000 -0.00002 -0.00002 0.00607 D24 -3.13341 0.00000 0.00000 0.00001 0.00001 -3.13340 D25 -3.12211 0.00000 0.00000 -0.00005 -0.00005 -3.12216 D26 0.02157 0.00000 0.00000 -0.00002 -0.00002 0.02155 D27 0.53186 0.00000 0.00000 -0.00002 -0.00002 0.53184 D28 -2.77181 0.00000 0.00000 0.00004 0.00004 -2.77177 D29 -2.91678 0.00000 0.00000 0.00024 0.00024 -2.91655 D30 0.06273 0.00000 0.00000 0.00030 0.00030 0.06303 D31 -1.16907 0.00001 0.00000 0.00026 0.00026 -1.16881 D32 1.81045 0.00001 0.00000 0.00032 0.00032 1.81076 D33 -0.97755 0.00000 0.00000 0.00012 0.00012 -0.97743 D34 1.12031 0.00000 0.00000 0.00014 0.00014 1.12045 D35 -3.03363 0.00000 0.00000 0.00016 0.00016 -3.03348 D36 -0.02202 0.00000 0.00000 -0.00031 -0.00031 -0.02233 D37 2.99160 0.00000 0.00000 -0.00031 -0.00031 2.99129 D38 -3.00244 0.00000 0.00000 -0.00037 -0.00037 -3.00281 D39 0.01118 0.00000 0.00000 -0.00037 -0.00037 0.01081 D40 1.84465 0.00002 0.00000 0.00016 0.00016 1.84482 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002354 0.001800 NO RMS Displacement 0.000826 0.001200 YES Predicted change in Energy=-2.662624D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676255 -0.083524 -0.043051 2 6 0 -1.643685 -0.903065 -0.805337 3 6 0 -2.364258 -0.187195 -1.891336 4 6 0 -1.992527 1.243234 -2.061360 5 6 0 -1.555783 1.975033 -0.959630 6 6 0 -0.870304 1.286068 0.061928 7 1 0 -0.068277 -0.613269 0.690978 8 1 0 -1.602956 3.058436 -0.955233 9 1 0 -0.395571 1.852442 0.863721 10 6 0 -1.853398 -2.194068 -0.507636 11 1 0 -1.327754 -2.713946 0.279702 12 1 0 -2.555657 -2.823444 -1.033239 13 6 0 -3.297382 -0.749127 -2.671764 14 1 0 -3.613554 -1.778901 -2.574931 15 1 0 -3.809855 -0.221342 -3.463319 16 1 0 -2.337628 1.744443 -2.967747 17 8 0 -0.242751 0.831828 -2.730009 18 16 0 0.672557 -0.003551 -1.936441 19 8 0 1.076827 -1.360714 -2.106864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479408 0.000000 3 C 2.505247 1.486973 0.000000 4 C 2.750715 2.511152 1.487690 0.000000 5 C 2.418956 2.883571 2.489365 1.392869 0.000000 6 C 1.387249 2.478421 2.866643 2.401993 1.410013 7 H 1.090442 2.191996 3.481582 3.837278 3.411230 8 H 3.400407 3.964545 3.462657 2.161074 1.084439 9 H 2.156150 3.454904 3.952997 3.387846 2.164655 10 C 2.460874 1.341378 2.490611 3.774714 4.204079 11 H 2.729055 2.134575 3.488871 4.645619 4.855355 12 H 3.466956 2.138104 2.778987 4.232259 4.902096 13 C 3.771401 2.498392 1.339983 2.458606 3.658636 14 H 4.232310 2.789075 2.135783 3.467677 4.575548 15 H 4.640763 3.495985 2.135895 2.722711 4.021612 16 H 3.828247 3.488105 2.211469 1.091715 2.167253 17 O 2.871505 2.945647 2.498514 1.917827 2.482984 18 S 2.326074 2.730110 3.042698 2.944954 3.135993 19 O 2.993967 3.050344 3.642069 4.025363 4.401590 6 7 8 9 10 6 C 0.000000 7 H 2.155558 0.000000 8 H 2.170872 4.306585 0.000000 9 H 1.090423 2.493330 2.494153 0.000000 10 C 3.660905 2.668756 5.277487 4.514435 0.000000 11 H 4.031972 2.483601 5.909416 4.697014 1.080035 12 H 4.574701 3.747646 5.959047 5.488929 1.079601 13 C 4.183993 4.664076 4.507227 5.261969 2.975969 14 H 4.885947 4.959218 5.483225 5.946965 2.746675 15 H 4.831212 5.604569 4.681649 5.889074 4.056530 16 H 3.397363 4.908668 2.513271 4.296905 4.668886 17 O 2.897424 3.717781 3.155593 3.738971 4.085239 18 S 2.834963 2.797127 3.939098 3.525126 3.635973 19 O 3.937059 3.114138 5.294939 4.617001 3.440673 11 12 13 14 15 11 H 0.000000 12 H 1.800986 0.000000 13 C 4.055995 2.745489 0.000000 14 H 3.774669 2.141736 1.081561 0.000000 15 H 5.136546 3.774816 1.080623 1.803817 0.000000 16 H 5.607406 4.965425 2.688238 3.767790 2.505465 17 O 4.775784 4.646458 3.439997 4.266411 3.790929 18 S 4.032218 4.380518 4.105728 4.682979 4.740339 19 O 3.648143 4.060442 4.452736 4.732192 5.197865 16 17 18 19 16 H 0.000000 17 O 2.297367 0.000000 18 S 3.630467 1.471529 0.000000 19 O 4.694851 2.633788 1.426314 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270209 0.097534 1.456662 2 6 0 0.775951 0.800607 0.682140 3 6 0 1.419757 -0.003893 -0.389954 4 6 0 0.903886 -1.391623 -0.535911 5 6 0 0.394562 -2.055715 0.577487 6 6 0 -0.217075 -1.282680 1.585681 7 1 0 -0.820981 0.699287 2.180269 8 1 0 0.330831 -3.138030 0.600712 9 1 0 -0.747261 -1.783576 2.396254 10 6 0 1.116395 2.068428 0.957860 11 1 0 0.646514 2.652887 1.735095 12 1 0 1.879322 2.613557 0.422774 13 6 0 2.405480 0.446145 -1.178224 14 1 0 2.825167 1.439776 -1.098622 15 1 0 2.861453 -0.144907 -1.959563 16 1 0 1.196089 -1.941148 -1.432839 17 8 0 -0.794645 -0.815376 -1.214874 18 16 0 -1.619929 0.122788 -0.437602 19 8 0 -1.883448 1.510969 -0.632237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954976 1.1016569 0.9364473 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 349.5557308296 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\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 -0.000141 0.000329 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540158497E-02 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 1.0003 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 0.000002377 -0.000003932 -0.000000438 2 6 -0.000000816 -0.000001158 -0.000000695 3 6 -0.000003136 0.000000350 0.000002501 4 6 0.000001871 -0.000002086 -0.000006608 5 6 0.000002429 0.000000722 0.000006123 6 6 -0.000000457 0.000007068 -0.000001407 7 1 0.000000444 -0.000000454 -0.000000015 8 1 -0.000000487 0.000000109 0.000000933 9 1 -0.000000764 0.000000332 0.000000082 10 6 0.000000684 0.000000180 -0.000001150 11 1 0.000000092 -0.000000071 -0.000000057 12 1 -0.000000369 0.000000184 0.000000314 13 6 0.000001891 -0.000000676 -0.000000957 14 1 -0.000000231 0.000000181 0.000000261 15 1 0.000000138 0.000000026 -0.000000084 16 1 -0.000001329 0.000000816 0.000000911 17 8 -0.000002745 0.000001879 -0.000005613 18 16 -0.000000990 -0.000003038 0.000006136 19 8 0.000001399 -0.000000433 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007068 RMS 0.000002267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010337 RMS 0.000001793 Search for a saddle point. Step number 18 out of a maximum of 98 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 8 9 10 11 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06926 0.00216 0.00951 0.01183 0.01318 Eigenvalues --- 0.01727 0.01849 0.01900 0.01962 0.02081 Eigenvalues --- 0.02466 0.02896 0.03964 0.04419 0.04528 Eigenvalues --- 0.05455 0.06569 0.07763 0.08433 0.08556 Eigenvalues --- 0.08602 0.10152 0.10489 0.10695 0.10809 Eigenvalues --- 0.10931 0.13727 0.14806 0.14968 0.15753 Eigenvalues --- 0.18000 0.21376 0.26037 0.26460 0.26850 Eigenvalues --- 0.26894 0.27286 0.27916 0.27937 0.28041 Eigenvalues --- 0.31764 0.37070 0.37533 0.39586 0.45977 Eigenvalues --- 0.50285 0.59235 0.60769 0.73279 0.75541 Eigenvalues --- 0.77350 Eigenvectors required to have negative eigenvalues: R10 R18 D1 D5 D6 1 -0.77919 0.20550 0.19361 -0.18668 -0.16270 D2 R11 R8 D27 R2 1 0.16078 -0.15611 0.14503 0.14411 0.13677 RFO step: Lambda0=3.866387835D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R2 2.62152 0.00001 0.00000 0.00000 0.00000 2.62152 R3 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R4 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R5 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R6 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R7 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R8 2.63214 0.00001 0.00000 0.00000 0.00000 2.63214 R9 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R10 3.62417 0.00000 0.00000 0.00006 0.00006 3.62423 R11 2.66454 0.00000 0.00000 0.00000 0.00000 2.66453 R12 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78079 0.00001 0.00000 0.00000 0.00000 2.78079 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 A1 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A2 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A3 2.10212 0.00000 0.00000 0.00000 0.00000 2.10212 A4 2.01143 0.00000 0.00000 0.00000 0.00000 2.01143 A5 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A6 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A7 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A8 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A9 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A10 2.08647 0.00000 0.00000 0.00000 0.00000 2.08647 A11 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A12 1.63240 0.00000 0.00000 -0.00004 -0.00004 1.63236 A13 2.11135 0.00000 0.00000 -0.00001 -0.00001 2.11135 A14 1.67337 0.00000 0.00000 0.00002 0.00002 1.67339 A15 1.66838 0.00000 0.00000 0.00001 0.00001 1.66840 A16 2.05871 0.00000 0.00000 0.00001 0.00001 2.05872 A17 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A18 2.10176 0.00000 0.00000 -0.00001 -0.00001 2.10176 A19 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A20 2.10312 0.00000 0.00000 0.00000 0.00000 2.10313 A21 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A22 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09586 -0.00001 0.00000 -0.00003 -0.00003 2.09583 A29 2.28106 0.00000 0.00000 0.00001 0.00001 2.28108 D1 0.47625 0.00000 0.00000 0.00002 0.00002 0.47627 D2 -2.64961 0.00000 0.00000 0.00001 0.00001 -2.64960 D3 -3.04036 0.00000 0.00000 0.00002 0.00002 -3.04034 D4 0.11696 0.00000 0.00000 0.00001 0.00001 0.11697 D5 -0.49157 0.00000 0.00000 0.00000 0.00000 -0.49157 D6 2.77945 0.00000 0.00000 -0.00001 -0.00001 2.77944 D7 3.04095 0.00000 0.00000 0.00000 0.00000 3.04095 D8 0.02878 0.00000 0.00000 -0.00001 -0.00001 0.02877 D9 0.01296 0.00000 0.00000 -0.00003 -0.00003 0.01293 D10 -3.11594 0.00000 0.00000 -0.00009 -0.00009 -3.11603 D11 3.13848 0.00000 0.00000 -0.00003 -0.00003 3.13846 D12 0.00958 0.00000 0.00000 -0.00008 -0.00008 0.00950 D13 -0.01985 0.00000 0.00000 -0.00001 -0.00001 -0.01985 D14 3.13210 0.00000 0.00000 -0.00002 -0.00002 3.13208 D15 3.13878 0.00000 0.00000 -0.00002 -0.00002 3.13876 D16 0.00754 0.00000 0.00000 -0.00003 -0.00003 0.00751 D17 -0.51198 0.00000 0.00000 0.00004 0.00004 -0.51195 D18 2.92507 0.00000 0.00000 0.00004 0.00004 2.92510 D19 1.21230 0.00000 0.00000 0.00004 0.00004 1.21235 D20 2.61739 0.00000 0.00000 0.00009 0.00009 2.61748 D21 -0.22875 0.00000 0.00000 0.00009 0.00009 -0.22866 D22 -1.94151 0.00000 0.00000 0.00009 0.00009 -1.94142 D23 0.00607 0.00000 0.00000 0.00004 0.00004 0.00611 D24 -3.13340 0.00000 0.00000 0.00003 0.00003 -3.13337 D25 -3.12216 0.00000 0.00000 -0.00002 -0.00002 -3.12218 D26 0.02155 0.00000 0.00000 -0.00003 -0.00003 0.02153 D27 0.53184 0.00000 0.00000 -0.00002 -0.00002 0.53182 D28 -2.77177 0.00000 0.00000 0.00000 0.00000 -2.77178 D29 -2.91655 0.00000 0.00000 -0.00002 -0.00002 -2.91656 D30 0.06303 0.00000 0.00000 0.00000 0.00000 0.06303 D31 -1.16881 0.00000 0.00000 0.00001 0.00001 -1.16880 D32 1.81076 0.00000 0.00000 0.00003 0.00003 1.81079 D33 -0.97743 0.00000 0.00000 -0.00006 -0.00006 -0.97749 D34 1.12045 0.00000 0.00000 -0.00006 -0.00006 1.12039 D35 -3.03348 0.00000 0.00000 -0.00006 -0.00006 -3.03354 D36 -0.02233 0.00000 0.00000 0.00000 0.00000 -0.02233 D37 2.99129 0.00000 0.00000 0.00001 0.00001 2.99130 D38 -3.00281 0.00000 0.00000 -0.00002 -0.00002 -3.00283 D39 0.01081 0.00000 0.00000 -0.00001 -0.00001 0.01080 D40 1.84482 0.00000 0.00000 0.00009 0.00009 1.84491 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000115 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-5.150270D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4794 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3872 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.487 -DE/DX = 0.0 ! ! R5 R(2,10) 1.3414 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4877 -DE/DX = 0.0 ! ! R7 R(3,13) 1.34 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3929 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0917 -DE/DX = 0.0 ! ! R10 R(4,17) 1.9178 -DE/DX = 0.0 ! ! R11 R(5,6) 1.41 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0844 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0904 -DE/DX = 0.0 ! ! R14 R(10,11) 1.08 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0796 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0816 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0806 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6325 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.2525 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.4426 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.2465 -DE/DX = 0.0 ! ! A5 A(1,2,10) 121.4022 -DE/DX = 0.0 ! ! A6 A(3,2,10) 123.3447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.1685 -DE/DX = 0.0 ! ! A8 A(2,3,13) 124.1199 -DE/DX = 0.0 ! ! A9 A(4,3,13) 120.7076 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5457 -DE/DX = 0.0 ! ! A11 A(3,4,16) 117.215 -DE/DX = 0.0 ! ! A12 A(3,4,17) 93.5295 -DE/DX = 0.0 ! ! A13 A(5,4,16) 120.9716 -DE/DX = 0.0 ! ! A14 A(5,4,17) 95.8773 -DE/DX = 0.0 ! ! A15 A(16,4,17) 95.5913 -DE/DX = 0.0 ! ! A16 A(4,5,6) 117.9554 -DE/DX = 0.0 ! ! A17 A(4,5,8) 120.961 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.4222 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.7081 -DE/DX = 0.0 ! ! A20 A(1,6,9) 120.5002 -DE/DX = 0.0 ! ! A21 A(5,6,9) 119.3793 -DE/DX = 0.0 ! ! A22 A(2,10,11) 123.2968 -DE/DX = 0.0 ! ! A23 A(2,10,12) 123.6917 -DE/DX = 0.0 ! ! A24 A(11,10,12) 113.0092 -DE/DX = 0.0 ! ! A25 A(3,13,14) 123.4153 -DE/DX = 0.0 ! ! A26 A(3,13,15) 123.5076 -DE/DX = 0.0 ! ! A27 A(14,13,15) 113.0771 -DE/DX = 0.0 ! ! A28 A(4,17,18) 120.0839 -DE/DX = 0.0 ! ! A29 A(17,18,19) 130.6953 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 27.2873 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) -151.8115 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -174.2 -DE/DX = 0.0 ! ! D4 D(7,1,2,10) 6.7012 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -28.1651 -DE/DX = 0.0 ! ! D6 D(2,1,6,9) 159.2507 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 174.2334 -DE/DX = 0.0 ! ! D8 D(7,1,6,9) 1.6491 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.7426 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) -178.5301 -DE/DX = 0.0 ! ! D11 D(10,2,3,4) 179.8218 -DE/DX = 0.0 ! ! D12 D(10,2,3,13) 0.5491 -DE/DX = 0.0 ! ! D13 D(1,2,10,11) -1.1371 -DE/DX = 0.0 ! ! D14 D(1,2,10,12) 179.4561 -DE/DX = 0.0 ! ! D15 D(3,2,10,11) 179.8387 -DE/DX = 0.0 ! ! D16 D(3,2,10,12) 0.4319 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -29.3345 -DE/DX = 0.0 ! ! D18 D(2,3,4,16) 167.5939 -DE/DX = 0.0 ! ! D19 D(2,3,4,17) 69.4599 -DE/DX = 0.0 ! ! D20 D(13,3,4,5) 149.9652 -DE/DX = 0.0 ! ! D21 D(13,3,4,16) -13.1064 -DE/DX = 0.0 ! ! D22 D(13,3,4,17) -111.2404 -DE/DX = 0.0 ! ! D23 D(2,3,13,14) 0.3476 -DE/DX = 0.0 ! ! D24 D(2,3,13,15) -179.5306 -DE/DX = 0.0 ! ! D25 D(4,3,13,14) -178.8868 -DE/DX = 0.0 ! ! D26 D(4,3,13,15) 1.235 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 30.4719 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) -158.811 -DE/DX = 0.0 ! ! D29 D(16,4,5,6) -167.1059 -DE/DX = 0.0 ! ! D30 D(16,4,5,8) 3.6112 -DE/DX = 0.0 ! ! D31 D(17,4,5,6) -66.968 -DE/DX = 0.0 ! ! D32 D(17,4,5,8) 103.7491 -DE/DX = 0.0 ! ! D33 D(3,4,17,18) -56.0027 -DE/DX = 0.0 ! ! D34 D(5,4,17,18) 64.1969 -DE/DX = 0.0 ! ! D35 D(16,4,17,18) -173.8055 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -1.2794 -DE/DX = 0.0 ! ! D37 D(4,5,6,9) 171.3884 -DE/DX = 0.0 ! ! D38 D(8,5,6,1) -172.0486 -DE/DX = 0.0 ! ! D39 D(8,5,6,9) 0.6192 -DE/DX = 0.0 ! ! D40 D(4,17,18,19) 105.7002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676255 -0.083524 -0.043051 2 6 0 -1.643685 -0.903065 -0.805337 3 6 0 -2.364258 -0.187195 -1.891336 4 6 0 -1.992527 1.243234 -2.061360 5 6 0 -1.555783 1.975033 -0.959630 6 6 0 -0.870304 1.286068 0.061928 7 1 0 -0.068277 -0.613269 0.690978 8 1 0 -1.602956 3.058436 -0.955233 9 1 0 -0.395571 1.852442 0.863721 10 6 0 -1.853398 -2.194068 -0.507636 11 1 0 -1.327754 -2.713946 0.279702 12 1 0 -2.555657 -2.823444 -1.033239 13 6 0 -3.297382 -0.749127 -2.671764 14 1 0 -3.613554 -1.778901 -2.574931 15 1 0 -3.809855 -0.221342 -3.463319 16 1 0 -2.337628 1.744443 -2.967747 17 8 0 -0.242751 0.831828 -2.730009 18 16 0 0.672557 -0.003551 -1.936441 19 8 0 1.076827 -1.360714 -2.106864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479408 0.000000 3 C 2.505247 1.486973 0.000000 4 C 2.750715 2.511152 1.487690 0.000000 5 C 2.418956 2.883571 2.489365 1.392869 0.000000 6 C 1.387249 2.478421 2.866643 2.401993 1.410013 7 H 1.090442 2.191996 3.481582 3.837278 3.411230 8 H 3.400407 3.964545 3.462657 2.161074 1.084439 9 H 2.156150 3.454904 3.952997 3.387846 2.164655 10 C 2.460874 1.341378 2.490611 3.774714 4.204079 11 H 2.729055 2.134575 3.488871 4.645619 4.855355 12 H 3.466956 2.138104 2.778987 4.232259 4.902096 13 C 3.771401 2.498392 1.339983 2.458606 3.658636 14 H 4.232310 2.789075 2.135783 3.467677 4.575548 15 H 4.640763 3.495985 2.135895 2.722711 4.021612 16 H 3.828247 3.488105 2.211469 1.091715 2.167253 17 O 2.871505 2.945647 2.498514 1.917827 2.482984 18 S 2.326074 2.730110 3.042698 2.944954 3.135993 19 O 2.993967 3.050344 3.642069 4.025363 4.401590 6 7 8 9 10 6 C 0.000000 7 H 2.155558 0.000000 8 H 2.170872 4.306585 0.000000 9 H 1.090423 2.493330 2.494153 0.000000 10 C 3.660905 2.668756 5.277487 4.514435 0.000000 11 H 4.031972 2.483601 5.909416 4.697014 1.080035 12 H 4.574701 3.747646 5.959047 5.488929 1.079601 13 C 4.183993 4.664076 4.507227 5.261969 2.975969 14 H 4.885947 4.959218 5.483225 5.946965 2.746675 15 H 4.831212 5.604569 4.681649 5.889074 4.056530 16 H 3.397363 4.908668 2.513271 4.296905 4.668886 17 O 2.897424 3.717781 3.155593 3.738971 4.085239 18 S 2.834963 2.797127 3.939098 3.525126 3.635973 19 O 3.937059 3.114138 5.294939 4.617001 3.440673 11 12 13 14 15 11 H 0.000000 12 H 1.800986 0.000000 13 C 4.055995 2.745489 0.000000 14 H 3.774669 2.141736 1.081561 0.000000 15 H 5.136546 3.774816 1.080623 1.803817 0.000000 16 H 5.607406 4.965425 2.688238 3.767790 2.505465 17 O 4.775784 4.646458 3.439997 4.266411 3.790929 18 S 4.032218 4.380518 4.105728 4.682979 4.740339 19 O 3.648143 4.060442 4.452736 4.732192 5.197865 16 17 18 19 16 H 0.000000 17 O 2.297367 0.000000 18 S 3.630467 1.471529 0.000000 19 O 4.694851 2.633788 1.426314 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270209 0.097534 1.456662 2 6 0 0.775951 0.800607 0.682140 3 6 0 1.419757 -0.003893 -0.389954 4 6 0 0.903886 -1.391623 -0.535911 5 6 0 0.394562 -2.055715 0.577487 6 6 0 -0.217075 -1.282680 1.585681 7 1 0 -0.820981 0.699287 2.180269 8 1 0 0.330831 -3.138030 0.600712 9 1 0 -0.747261 -1.783576 2.396254 10 6 0 1.116395 2.068428 0.957860 11 1 0 0.646514 2.652887 1.735095 12 1 0 1.879322 2.613557 0.422774 13 6 0 2.405480 0.446145 -1.178224 14 1 0 2.825167 1.439776 -1.098622 15 1 0 2.861453 -0.144907 -1.959563 16 1 0 1.196089 -1.941148 -1.432839 17 8 0 -0.794645 -0.815376 -1.214874 18 16 0 -1.619929 0.122788 -0.437602 19 8 0 -1.883448 1.510969 -0.632237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954976 1.1016569 0.9364473 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23894 0.27504 0.28502 Alpha virt. eigenvalues -- 0.29042 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.13613 -0.25192 -0.18784 0.16744 -0.33902 2 1PX 0.00151 -0.06306 -0.05363 -0.03938 -0.04867 3 1PY -0.01139 0.07124 0.01115 -0.16974 -0.05827 4 1PZ -0.05514 0.04924 0.02276 0.03358 0.00313 5 2 C 1S 0.12208 -0.26233 -0.25375 -0.26370 -0.35630 6 1PX -0.03358 0.00492 -0.00988 -0.11115 0.06796 7 1PY -0.03009 0.07158 0.01764 -0.11335 -0.12599 8 1PZ -0.01254 0.01807 0.00648 0.07668 -0.13452 9 3 C 1S 0.09644 -0.29672 -0.24429 -0.34324 0.25807 10 1PX -0.03862 0.04826 -0.00091 -0.09985 0.08181 11 1PY -0.00441 0.03579 -0.00904 -0.13127 -0.13771 12 1PZ 0.01846 -0.03499 -0.02842 0.05445 -0.14812 13 4 C 1S 0.08535 -0.30691 -0.16303 0.07352 0.37936 14 1PX -0.02478 0.03350 -0.03790 -0.08470 0.03942 15 1PY 0.03189 -0.05140 -0.02829 -0.11765 0.01501 16 1PZ 0.02667 -0.07936 -0.05411 0.10505 0.00061 17 5 C 1S 0.07804 -0.28543 -0.14942 0.33856 0.18680 18 1PX -0.00906 0.00758 -0.01283 -0.05065 0.06063 19 1PY 0.04382 -0.11363 -0.05611 0.06452 0.01345 20 1PZ -0.00471 0.01955 -0.00359 0.05451 -0.11476 21 6 C 1S 0.09750 -0.28305 -0.16292 0.39602 -0.11296 22 1PX 0.00428 -0.03995 -0.03123 0.01927 0.03164 23 1PY 0.03262 -0.04337 -0.03445 -0.00731 -0.12226 24 1PZ -0.03772 0.08731 0.03376 -0.06431 -0.04832 25 7 H 1S 0.04512 -0.06918 -0.06749 0.04975 -0.16007 26 8 H 1S 0.01823 -0.08181 -0.04334 0.12602 0.07647 27 9 H 1S 0.02571 -0.08307 -0.04976 0.15432 -0.04955 28 10 C 1S 0.04180 -0.10384 -0.14567 -0.28325 -0.36016 29 1PX -0.01341 0.01274 0.01489 -0.00352 0.05871 30 1PY -0.02798 0.06515 0.07022 0.08497 0.10815 31 1PZ -0.00763 0.01555 0.01749 0.04935 -0.00808 32 11 H 1S 0.01454 -0.03217 -0.04942 -0.09148 -0.15500 33 12 H 1S 0.01221 -0.03655 -0.05409 -0.13037 -0.11569 34 13 C 1S 0.02796 -0.12918 -0.14399 -0.36940 0.27121 35 1PX -0.01888 0.05784 0.04950 0.08636 -0.05893 36 1PY -0.00558 0.02880 0.01938 0.01331 -0.08018 37 1PZ 0.01252 -0.04590 -0.04694 -0.07871 0.02173 38 14 H 1S 0.00938 -0.04275 -0.05451 -0.15694 0.07423 39 15 H 1S 0.00801 -0.04389 -0.04802 -0.13013 0.12840 40 16 H 1S 0.02076 -0.09668 -0.05225 0.00664 0.17539 41 17 O 1S 0.37404 -0.27266 0.59731 -0.10084 0.01967 42 1PX -0.09392 -0.01977 -0.13301 0.02327 0.05901 43 1PY 0.16056 -0.01286 0.12032 -0.03725 -0.02316 44 1PZ 0.11541 -0.08209 0.09269 0.00980 0.00277 45 18 S 1S 0.61124 0.09347 0.11895 -0.00070 -0.01375 46 1PX 0.10428 -0.14121 0.14535 -0.02204 -0.02976 47 1PY 0.13463 0.27099 -0.30290 0.02926 0.03420 48 1PZ -0.12865 -0.01760 -0.14967 0.05175 -0.03985 49 1D 0 -0.03978 -0.02147 0.01106 -0.00166 -0.00920 50 1D+1 -0.02006 0.00939 -0.03636 0.00885 -0.00191 51 1D-1 0.01504 -0.02116 0.04636 -0.00978 -0.00683 52 1D+2 -0.05949 -0.04308 0.01943 -0.00414 -0.00795 53 1D-2 -0.05837 -0.00225 -0.02863 0.00222 -0.00451 54 19 O 1S 0.47368 0.42962 -0.33878 0.05215 0.09466 55 1PX 0.07190 0.01589 -0.00631 -0.00253 -0.00487 56 1PY -0.25713 -0.15231 0.07581 -0.01189 -0.02036 57 1PZ 0.02071 0.02007 -0.03886 0.01027 -0.00906 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 1 1 C 1S 0.26472 -0.26041 0.27558 0.04583 -0.13657 2 1PX -0.06618 -0.04454 -0.12061 -0.06005 -0.12145 3 1PY -0.15823 -0.10307 0.05338 0.10341 -0.22552 4 1PZ 0.07082 0.06083 0.16307 -0.06813 0.08530 5 2 C 1S -0.14364 -0.12558 -0.21662 -0.03476 -0.20506 6 1PX -0.04414 0.13573 -0.14325 -0.08777 0.13448 7 1PY -0.15776 0.24441 0.14889 0.02412 0.07248 8 1PZ -0.02108 0.00191 0.22552 0.04799 -0.10415 9 3 C 1S 0.11452 -0.15043 -0.23553 -0.10149 0.18764 10 1PX 0.15812 0.17227 0.10650 0.04912 -0.04394 11 1PY 0.10555 0.14104 -0.17721 -0.00794 -0.17910 12 1PZ -0.11526 -0.08504 -0.21662 -0.03612 -0.06269 13 4 C 1S -0.33546 -0.18359 0.25068 0.03590 0.13538 14 1PX 0.05836 -0.05450 0.02302 0.03270 0.13169 15 1PY 0.12473 -0.14168 -0.12684 -0.11891 0.20567 16 1PZ -0.05989 0.06649 -0.16672 0.07626 -0.11324 17 5 C 1S -0.24213 0.32344 -0.10590 0.11439 -0.23694 18 1PX -0.09566 -0.09882 0.06962 0.05356 -0.02409 19 1PY 0.02695 -0.08058 -0.00928 -0.05519 0.13168 20 1PZ 0.19830 0.16183 -0.17870 -0.08841 0.07240 21 6 C 1S 0.29884 0.26217 -0.04296 -0.15155 0.21145 22 1PX -0.07644 0.01651 -0.08193 0.01037 -0.11089 23 1PY 0.13492 -0.25075 0.19090 0.00725 0.01524 24 1PZ 0.09299 -0.02093 0.09140 -0.08065 0.13660 25 7 H 1S 0.11424 -0.11201 0.24348 0.04735 -0.06642 26 8 H 1S -0.11857 0.19702 -0.04710 0.08135 -0.18727 27 9 H 1S 0.15837 0.17143 -0.00710 -0.11080 0.18938 28 10 C 1S -0.31329 0.32633 0.18663 -0.00416 0.24493 29 1PX 0.01843 0.05538 -0.03903 -0.02797 0.09308 30 1PY 0.03381 0.06700 0.13314 0.01892 0.20261 31 1PZ 0.00026 -0.01790 0.10704 0.02075 0.00347 32 11 H 1S -0.13801 0.15017 0.18450 0.01923 0.16158 33 12 H 1S -0.12192 0.20297 0.08705 -0.00997 0.20651 34 13 C 1S 0.37685 0.25397 0.17506 0.10572 -0.22437 35 1PX -0.01631 0.06091 0.11028 0.06739 -0.15783 36 1PY -0.00807 0.06977 -0.04453 0.01531 -0.12658 37 1PZ 0.01199 -0.02089 -0.14252 -0.05517 0.09116 38 14 H 1S 0.16068 0.17272 0.08386 0.07088 -0.19840 39 15 H 1S 0.16671 0.11900 0.18435 0.08557 -0.14790 40 16 H 1S -0.14882 -0.07830 0.24036 0.01710 0.07500 41 17 O 1S -0.05034 0.05062 0.13598 -0.46264 -0.15588 42 1PX -0.06765 -0.08123 0.09723 -0.18364 -0.01978 43 1PY 0.04202 -0.00062 -0.08559 0.16087 0.08155 44 1PZ -0.00740 -0.02127 -0.03069 0.16083 0.04600 45 18 S 1S 0.04863 -0.00907 -0.07794 0.48626 0.16511 46 1PX 0.00663 -0.04608 -0.00324 0.00172 -0.02102 47 1PY -0.02471 -0.02006 0.01872 -0.05945 -0.01557 48 1PZ 0.02892 -0.06762 0.04456 0.06961 -0.00787 49 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 50 1D+1 0.00058 -0.00780 0.00486 0.00258 -0.00357 51 1D-1 0.00381 0.00578 -0.00430 0.00638 -0.00474 52 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 53 1D-2 0.00062 -0.00758 0.00103 0.00607 -0.00179 54 19 O 1S -0.05660 0.04160 0.08324 -0.46898 -0.14907 55 1PX -0.00089 -0.01636 -0.00747 0.04837 0.00599 56 1PY -0.00395 -0.00394 0.03589 -0.22338 -0.09509 57 1PZ 0.00642 -0.01891 0.01488 0.05226 0.00176 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 1 1 C 1S -0.02497 0.03172 0.19433 0.00662 -0.01797 2 1PX 0.08852 -0.18961 -0.13262 -0.20733 -0.09519 3 1PY -0.22098 -0.18524 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0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.612420 Mulliken charges: 1 1 C -0.345805 2 C 0.069570 3 C -0.021844 4 C 0.122760 5 C -0.339793 6 C -0.005661 7 H 0.167765 8 H 0.166726 9 H 0.136606 10 C -0.358006 11 H 0.161015 12 H 0.158951 13 C -0.319880 14 H 0.161127 15 H 0.156597 16 H 0.143175 17 O -0.610829 18 S 1.169946 19 O -0.612420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.178040 2 C 0.069570 3 C -0.021844 4 C 0.265935 5 C -0.173067 6 C 0.130945 10 C -0.038040 13 C -0.002156 17 O -0.610829 18 S 1.169946 19 O -0.612420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6157 Y= -1.0777 Z= 1.4843 Tot= 1.9348 N-N= 3.495557308296D+02 E-N=-6.274453045058D+02 KE=-3.453929839764D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168413 -0.927404 2 O -1.107196 -1.027391 3 O -1.071309 -0.931024 4 O -1.014351 -1.021955 5 O -0.990057 -1.003304 6 O -0.899025 -0.909159 7 O -0.848098 -0.862475 8 O -0.772123 -0.773502 9 O -0.748551 -0.638211 10 O -0.716586 -0.719277 11 O -0.633576 -0.629358 12 O -0.607322 -0.580558 13 O -0.601203 -0.604261 14 O -0.586704 -0.497778 15 O -0.546544 -0.405672 16 O -0.539330 -0.464981 17 O -0.525064 -0.511769 18 O -0.518666 -0.434560 19 O -0.510341 -0.528877 20 O -0.490992 -0.485149 21 O -0.471883 -0.380359 22 O -0.454003 -0.435135 23 O -0.443486 -0.394758 24 O -0.433308 -0.382311 25 O -0.426183 -0.355275 26 O -0.402673 -0.386102 27 O -0.369114 -0.361202 28 O -0.350109 -0.281332 29 O -0.307684 -0.336512 30 V -0.030767 -0.281997 31 V -0.015049 -0.177740 32 V 0.022352 -0.140905 33 V 0.028399 -0.244922 34 V 0.044692 -0.247389 35 V 0.084177 -0.212003 36 V 0.101584 -0.068035 37 V 0.133937 -0.221185 38 V 0.138736 -0.224531 39 V 0.152074 -0.239696 40 V 0.166334 -0.180797 41 V 0.173052 -0.214223 42 V 0.188410 -0.249076 43 V 0.195937 -0.212915 44 V 0.208031 -0.210129 45 V 0.209867 -0.233955 46 V 0.211692 -0.217184 47 V 0.214690 -0.225426 48 V 0.219739 -0.241873 49 V 0.222780 -0.243512 50 V 0.227005 -0.244669 51 V 0.228417 -0.232245 52 V 0.238945 -0.253144 53 V 0.275039 -0.067954 54 V 0.285024 -0.126671 55 V 0.290424 -0.107164 56 V 0.297705 -0.108780 57 V 0.326587 -0.045359 Total kinetic energy from orbitals=-3.453929839764D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RPM6|ZDO|C8H8O2S1|KS5214|27-Nov-201 6|0||# opt=(calcfc,ts,noeigen) freq pm6 integral=grid=ultrafine pop=fu ll gfprint||Title Card Required||0,1|C,-0.6762550788,-0.0835243782,-0. 043050525|C,-1.6436849421,-0.9030649419,-0.8053366345|C,-2.3642584418, -0.1871951588,-1.8913359201|C,-1.992526933,1.243234194,-2.0613603053|C ,-1.5557830121,1.9750332761,-0.9596301745|C,-0.8703036874,1.2860679841 ,0.0619276134|H,-0.068277208,-0.6132692019,0.6909775527|H,-1.602956462 1,3.0584363693,-0.9552334698|H,-0.3955706544,1.8524419486,0.8637208119 |C,-1.8533983063,-2.1940682975,-0.507636047|H,-1.3277544331,-2.7139461 621,0.2797021869|H,-2.5556569457,-2.8234437608,-1.0332391679|C,-3.2973 821491,-0.7491269695,-2.6717637441|H,-3.6135541377,-1.7789007465,-2.57 49314791|H,-3.809855252,-0.2213421261,-3.4633189095|H,-2.337628263,1.7 444432642,-2.9677465048|O,-0.2427514487,0.8318283178,-2.7300090964|S,0 .6725572911,-0.0035506373,-1.9364410525|O,1.0768269043,-1.3607140734,- 2.1068641344||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=7.9 02e-009|RMSF=2.267e-006|Dipole=-0.285356,0.4070949,0.5764587|PG=C01 [X (C8H8O2S1)]||@ ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 27 14:28:16 2016. 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\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6762550788,-0.0835243782,-0.043050525 C,0,-1.6436849421,-0.9030649419,-0.8053366345 C,0,-2.3642584418,-0.1871951588,-1.8913359201 C,0,-1.992526933,1.243234194,-2.0613603053 C,0,-1.5557830121,1.9750332761,-0.9596301745 C,0,-0.8703036874,1.2860679841,0.0619276134 H,0,-0.068277208,-0.6132692019,0.6909775527 H,0,-1.6029564621,3.0584363693,-0.9552334698 H,0,-0.3955706544,1.8524419486,0.8637208119 C,0,-1.8533983063,-2.1940682975,-0.507636047 H,0,-1.3277544331,-2.7139461621,0.2797021869 H,0,-2.5556569457,-2.8234437608,-1.0332391679 C,0,-3.2973821491,-0.7491269695,-2.6717637441 H,0,-3.6135541377,-1.7789007465,-2.5749314791 H,0,-3.809855252,-0.2213421261,-3.4633189095 H,0,-2.337628263,1.7444432642,-2.9677465048 O,0,-0.2427514487,0.8318283178,-2.7300090964 S,0,0.6725572911,-0.0035506373,-1.9364410525 O,0,1.0768269043,-1.3607140734,-2.1068641344 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4794 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3872 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.487 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.3414 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4877 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.34 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3929 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.0917 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.9178 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.41 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0844 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.08 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.0796 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.6325 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.2525 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.4426 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.2465 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 121.4022 calculate D2E/DX2 analytically ! ! A6 A(3,2,10) 123.3447 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.1685 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 124.1199 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 120.7076 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5457 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 117.215 calculate D2E/DX2 analytically ! ! A12 A(3,4,17) 93.5295 calculate D2E/DX2 analytically ! ! A13 A(5,4,16) 120.9716 calculate D2E/DX2 analytically ! ! A14 A(5,4,17) 95.8773 calculate D2E/DX2 analytically ! ! A15 A(16,4,17) 95.5913 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 117.9554 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 120.961 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 120.4222 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.7081 calculate D2E/DX2 analytically ! ! A20 A(1,6,9) 120.5002 calculate D2E/DX2 analytically ! ! A21 A(5,6,9) 119.3793 calculate D2E/DX2 analytically ! ! A22 A(2,10,11) 123.2968 calculate D2E/DX2 analytically ! ! A23 A(2,10,12) 123.6917 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 113.0092 calculate D2E/DX2 analytically ! ! A25 A(3,13,14) 123.4153 calculate D2E/DX2 analytically ! ! A26 A(3,13,15) 123.5076 calculate D2E/DX2 analytically ! ! A27 A(14,13,15) 113.0771 calculate D2E/DX2 analytically ! ! A28 A(4,17,18) 120.0839 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 130.6953 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 27.2873 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,10) -151.8115 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -174.2 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,10) 6.7012 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -28.1651 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,9) 159.2507 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 174.2334 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,9) 1.6491 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.7426 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,13) -178.5301 calculate D2E/DX2 analytically ! ! D11 D(10,2,3,4) 179.8218 calculate D2E/DX2 analytically ! ! D12 D(10,2,3,13) 0.5491 calculate D2E/DX2 analytically ! ! D13 D(1,2,10,11) -1.1371 calculate D2E/DX2 analytically ! ! D14 D(1,2,10,12) 179.4561 calculate D2E/DX2 analytically ! ! D15 D(3,2,10,11) 179.8387 calculate D2E/DX2 analytically ! ! D16 D(3,2,10,12) 0.4319 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -29.3345 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,16) 167.5939 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,17) 69.4599 calculate D2E/DX2 analytically ! ! D20 D(13,3,4,5) 149.9652 calculate D2E/DX2 analytically ! ! D21 D(13,3,4,16) -13.1064 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,17) -111.2404 calculate D2E/DX2 analytically ! ! D23 D(2,3,13,14) 0.3476 calculate D2E/DX2 analytically ! ! D24 D(2,3,13,15) -179.5306 calculate D2E/DX2 analytically ! ! D25 D(4,3,13,14) -178.8868 calculate D2E/DX2 analytically ! ! D26 D(4,3,13,15) 1.235 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 30.4719 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,8) -158.811 calculate D2E/DX2 analytically ! ! D29 D(16,4,5,6) -167.1059 calculate D2E/DX2 analytically ! ! D30 D(16,4,5,8) 3.6112 calculate D2E/DX2 analytically ! ! D31 D(17,4,5,6) -66.968 calculate D2E/DX2 analytically ! ! D32 D(17,4,5,8) 103.7491 calculate D2E/DX2 analytically ! ! D33 D(3,4,17,18) -56.0027 calculate D2E/DX2 analytically ! ! D34 D(5,4,17,18) 64.1969 calculate D2E/DX2 analytically ! ! D35 D(16,4,17,18) -173.8055 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -1.2794 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,9) 171.3884 calculate D2E/DX2 analytically ! ! D38 D(8,5,6,1) -172.0486 calculate D2E/DX2 analytically ! ! D39 D(8,5,6,9) 0.6192 calculate D2E/DX2 analytically ! ! D40 D(4,17,18,19) 105.7002 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676255 -0.083524 -0.043051 2 6 0 -1.643685 -0.903065 -0.805337 3 6 0 -2.364258 -0.187195 -1.891336 4 6 0 -1.992527 1.243234 -2.061360 5 6 0 -1.555783 1.975033 -0.959630 6 6 0 -0.870304 1.286068 0.061928 7 1 0 -0.068277 -0.613269 0.690978 8 1 0 -1.602956 3.058436 -0.955233 9 1 0 -0.395571 1.852442 0.863721 10 6 0 -1.853398 -2.194068 -0.507636 11 1 0 -1.327754 -2.713946 0.279702 12 1 0 -2.555657 -2.823444 -1.033239 13 6 0 -3.297382 -0.749127 -2.671764 14 1 0 -3.613554 -1.778901 -2.574931 15 1 0 -3.809855 -0.221342 -3.463319 16 1 0 -2.337628 1.744443 -2.967747 17 8 0 -0.242751 0.831828 -2.730009 18 16 0 0.672557 -0.003551 -1.936441 19 8 0 1.076827 -1.360714 -2.106864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479408 0.000000 3 C 2.505247 1.486973 0.000000 4 C 2.750715 2.511152 1.487690 0.000000 5 C 2.418956 2.883571 2.489365 1.392869 0.000000 6 C 1.387249 2.478421 2.866643 2.401993 1.410013 7 H 1.090442 2.191996 3.481582 3.837278 3.411230 8 H 3.400407 3.964545 3.462657 2.161074 1.084439 9 H 2.156150 3.454904 3.952997 3.387846 2.164655 10 C 2.460874 1.341378 2.490611 3.774714 4.204079 11 H 2.729055 2.134575 3.488871 4.645619 4.855355 12 H 3.466956 2.138104 2.778987 4.232259 4.902096 13 C 3.771401 2.498392 1.339983 2.458606 3.658636 14 H 4.232310 2.789075 2.135783 3.467677 4.575548 15 H 4.640763 3.495985 2.135895 2.722711 4.021612 16 H 3.828247 3.488105 2.211469 1.091715 2.167253 17 O 2.871505 2.945647 2.498514 1.917827 2.482984 18 S 2.326074 2.730110 3.042698 2.944954 3.135993 19 O 2.993967 3.050344 3.642069 4.025363 4.401590 6 7 8 9 10 6 C 0.000000 7 H 2.155558 0.000000 8 H 2.170872 4.306585 0.000000 9 H 1.090423 2.493330 2.494153 0.000000 10 C 3.660905 2.668756 5.277487 4.514435 0.000000 11 H 4.031972 2.483601 5.909416 4.697014 1.080035 12 H 4.574701 3.747646 5.959047 5.488929 1.079601 13 C 4.183993 4.664076 4.507227 5.261969 2.975969 14 H 4.885947 4.959218 5.483225 5.946965 2.746675 15 H 4.831212 5.604569 4.681649 5.889074 4.056530 16 H 3.397363 4.908668 2.513271 4.296905 4.668886 17 O 2.897424 3.717781 3.155593 3.738971 4.085239 18 S 2.834963 2.797127 3.939098 3.525126 3.635973 19 O 3.937059 3.114138 5.294939 4.617001 3.440673 11 12 13 14 15 11 H 0.000000 12 H 1.800986 0.000000 13 C 4.055995 2.745489 0.000000 14 H 3.774669 2.141736 1.081561 0.000000 15 H 5.136546 3.774816 1.080623 1.803817 0.000000 16 H 5.607406 4.965425 2.688238 3.767790 2.505465 17 O 4.775784 4.646458 3.439997 4.266411 3.790929 18 S 4.032218 4.380518 4.105728 4.682979 4.740339 19 O 3.648143 4.060442 4.452736 4.732192 5.197865 16 17 18 19 16 H 0.000000 17 O 2.297367 0.000000 18 S 3.630467 1.471529 0.000000 19 O 4.694851 2.633788 1.426314 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270209 0.097534 1.456662 2 6 0 0.775951 0.800607 0.682140 3 6 0 1.419757 -0.003893 -0.389954 4 6 0 0.903886 -1.391623 -0.535911 5 6 0 0.394562 -2.055715 0.577487 6 6 0 -0.217075 -1.282680 1.585681 7 1 0 -0.820981 0.699287 2.180269 8 1 0 0.330831 -3.138030 0.600712 9 1 0 -0.747261 -1.783576 2.396254 10 6 0 1.116395 2.068428 0.957860 11 1 0 0.646514 2.652887 1.735095 12 1 0 1.879322 2.613557 0.422774 13 6 0 2.405480 0.446145 -1.178224 14 1 0 2.825167 1.439776 -1.098622 15 1 0 2.861453 -0.144907 -1.959563 16 1 0 1.196089 -1.941148 -1.432839 17 8 0 -0.794645 -0.815376 -1.214874 18 16 0 -1.619929 0.122788 -0.437602 19 8 0 -1.883448 1.510969 -0.632237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954976 1.1016569 0.9364473 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.510621767702 0.184311807108 2.752692117745 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.466334170675 1.512927427083 1.289057079054 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.682951190308 -0.007356784880 -0.736905734165 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 1.708097574629 -2.629786830838 -1.012724308245 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 0.745613257734 -3.884738074065 1.091292955283 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 -0.410211838218 -2.423913793562 2.996501920239 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.551428598734 1.321461454195 4.120111616656 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.625179963834 -5.930017171553 1.135181988957 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 -1.412118615806 -3.370469654088 4.528263640176 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 2.109681667950 3.908762447309 1.810092291533 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 H11 Shell 11 S 6 bf 32 - 32 1.221734395437 5.013230574773 3.278854062512 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 33 - 33 3.551404058036 4.938906610365 0.798926613925 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 C13 Shell 13 SP 6 bf 34 - 37 4.545698790289 0.843091874955 -2.226520149787 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 H14 Shell 14 S 6 bf 38 - 38 5.338792510150 2.720781409455 -2.076095304559 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 H15 Shell 15 S 6 bf 39 - 39 5.407361797744 -0.273834840421 -3.703038036570 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 40 - 40 2.260281049358 -3.668239032319 -2.707673683307 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 O17 Shell 17 SP 6 bf 41 - 44 -1.501661373200 -1.540838273925 -2.295779344550 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 S18 Shell 18 SPD 6 bf 45 - 53 -3.061222939136 0.232035308515 -0.826948226179 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O19 Shell 19 SP 6 bf 54 - 57 -3.559200852779 2.855316683262 -1.194755194058 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 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 349.5557308296 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\ks5214\Desktop\TransStructures\Exercise 3\EXO-innderdiene\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540158372E-02 A.U. after 2 cycles NFock= 1 Conv=0.96D-09 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23894 0.27504 0.28502 Alpha virt. eigenvalues -- 0.29042 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.13613 -0.25192 -0.18784 0.16744 -0.33902 2 1PX 0.00151 -0.06306 -0.05363 -0.03938 -0.04867 3 1PY -0.01139 0.07124 0.01115 -0.16974 -0.05827 4 1PZ -0.05514 0.04924 0.02276 0.03358 0.00313 5 2 C 1S 0.12208 -0.26233 -0.25375 -0.26370 -0.35630 6 1PX -0.03358 0.00492 -0.00988 -0.11115 0.06796 7 1PY -0.03009 0.07158 0.01764 -0.11335 -0.12599 8 1PZ -0.01254 0.01807 0.00648 0.07668 -0.13452 9 3 C 1S 0.09644 -0.29672 -0.24429 -0.34324 0.25807 10 1PX -0.03862 0.04826 -0.00091 -0.09985 0.08181 11 1PY -0.00441 0.03579 -0.00904 -0.13127 -0.13771 12 1PZ 0.01846 -0.03499 -0.02842 0.05445 -0.14812 13 4 C 1S 0.08535 -0.30691 -0.16303 0.07352 0.37936 14 1PX -0.02478 0.03350 -0.03790 -0.08470 0.03942 15 1PY 0.03189 -0.05140 -0.02829 -0.11765 0.01501 16 1PZ 0.02667 -0.07936 -0.05411 0.10505 0.00061 17 5 C 1S 0.07804 -0.28543 -0.14942 0.33856 0.18680 18 1PX -0.00906 0.00758 -0.01283 -0.05065 0.06063 19 1PY 0.04382 -0.11363 -0.05611 0.06452 0.01345 20 1PZ -0.00471 0.01955 -0.00359 0.05451 -0.11476 21 6 C 1S 0.09750 -0.28305 -0.16292 0.39602 -0.11296 22 1PX 0.00428 -0.03995 -0.03123 0.01927 0.03164 23 1PY 0.03262 -0.04337 -0.03445 -0.00731 -0.12226 24 1PZ -0.03772 0.08731 0.03376 -0.06431 -0.04832 25 7 H 1S 0.04512 -0.06918 -0.06749 0.04975 -0.16007 26 8 H 1S 0.01823 -0.08181 -0.04334 0.12602 0.07647 27 9 H 1S 0.02571 -0.08307 -0.04976 0.15432 -0.04955 28 10 C 1S 0.04180 -0.10384 -0.14567 -0.28325 -0.36016 29 1PX -0.01341 0.01274 0.01489 -0.00352 0.05871 30 1PY -0.02798 0.06515 0.07022 0.08497 0.10815 31 1PZ -0.00763 0.01555 0.01749 0.04935 -0.00808 32 11 H 1S 0.01454 -0.03217 -0.04942 -0.09148 -0.15500 33 12 H 1S 0.01221 -0.03655 -0.05409 -0.13037 -0.11569 34 13 C 1S 0.02796 -0.12918 -0.14399 -0.36940 0.27121 35 1PX -0.01888 0.05784 0.04950 0.08636 -0.05893 36 1PY -0.00558 0.02880 0.01938 0.01331 -0.08018 37 1PZ 0.01252 -0.04590 -0.04694 -0.07871 0.02173 38 14 H 1S 0.00938 -0.04275 -0.05451 -0.15694 0.07423 39 15 H 1S 0.00801 -0.04389 -0.04802 -0.13013 0.12840 40 16 H 1S 0.02076 -0.09668 -0.05225 0.00664 0.17539 41 17 O 1S 0.37404 -0.27266 0.59731 -0.10084 0.01967 42 1PX -0.09392 -0.01977 -0.13301 0.02327 0.05901 43 1PY 0.16056 -0.01286 0.12032 -0.03725 -0.02316 44 1PZ 0.11541 -0.08209 0.09269 0.00980 0.00277 45 18 S 1S 0.61124 0.09347 0.11895 -0.00070 -0.01375 46 1PX 0.10428 -0.14121 0.14535 -0.02204 -0.02976 47 1PY 0.13463 0.27099 -0.30290 0.02926 0.03420 48 1PZ -0.12865 -0.01760 -0.14967 0.05175 -0.03985 49 1D 0 -0.03978 -0.02147 0.01106 -0.00166 -0.00920 50 1D+1 -0.02006 0.00939 -0.03636 0.00885 -0.00191 51 1D-1 0.01504 -0.02116 0.04636 -0.00978 -0.00683 52 1D+2 -0.05949 -0.04308 0.01943 -0.00414 -0.00795 53 1D-2 -0.05837 -0.00225 -0.02863 0.00222 -0.00451 54 19 O 1S 0.47368 0.42962 -0.33878 0.05215 0.09466 55 1PX 0.07190 0.01589 -0.00631 -0.00253 -0.00487 56 1PY -0.25713 -0.15231 0.07581 -0.01189 -0.02036 57 1PZ 0.02071 0.02007 -0.03886 0.01027 -0.00906 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 1 1 C 1S 0.26472 -0.26041 0.27558 0.04583 -0.13657 2 1PX -0.06618 -0.04454 -0.12061 -0.06005 -0.12145 3 1PY -0.15823 -0.10307 0.05338 0.10341 -0.22552 4 1PZ 0.07082 0.06083 0.16307 -0.06813 0.08530 5 2 C 1S -0.14364 -0.12558 -0.21662 -0.03476 -0.20506 6 1PX -0.04414 0.13573 -0.14325 -0.08777 0.13448 7 1PY -0.15776 0.24441 0.14889 0.02412 0.07248 8 1PZ -0.02108 0.00191 0.22552 0.04799 -0.10415 9 3 C 1S 0.11452 -0.15043 -0.23553 -0.10149 0.18764 10 1PX 0.15812 0.17227 0.10650 0.04912 -0.04394 11 1PY 0.10555 0.14104 -0.17721 -0.00794 -0.17910 12 1PZ -0.11526 -0.08504 -0.21662 -0.03612 -0.06269 13 4 C 1S -0.33546 -0.18359 0.25068 0.03590 0.13538 14 1PX 0.05836 -0.05450 0.02302 0.03270 0.13169 15 1PY 0.12473 -0.14168 -0.12684 -0.11891 0.20567 16 1PZ -0.05989 0.06649 -0.16672 0.07626 -0.11324 17 5 C 1S -0.24213 0.32344 -0.10590 0.11439 -0.23694 18 1PX -0.09566 -0.09882 0.06962 0.05356 -0.02409 19 1PY 0.02695 -0.08058 -0.00928 -0.05519 0.13168 20 1PZ 0.19830 0.16183 -0.17870 -0.08841 0.07240 21 6 C 1S 0.29884 0.26217 -0.04296 -0.15155 0.21145 22 1PX -0.07644 0.01651 -0.08193 0.01037 -0.11089 23 1PY 0.13492 -0.25075 0.19090 0.00725 0.01524 24 1PZ 0.09299 -0.02093 0.09140 -0.08065 0.13660 25 7 H 1S 0.11424 -0.11201 0.24348 0.04735 -0.06642 26 8 H 1S -0.11857 0.19702 -0.04710 0.08135 -0.18727 27 9 H 1S 0.15837 0.17143 -0.00710 -0.11080 0.18938 28 10 C 1S -0.31329 0.32633 0.18663 -0.00416 0.24493 29 1PX 0.01843 0.05538 -0.03903 -0.02797 0.09308 30 1PY 0.03381 0.06700 0.13314 0.01892 0.20261 31 1PZ 0.00026 -0.01790 0.10704 0.02075 0.00347 32 11 H 1S -0.13801 0.15017 0.18450 0.01923 0.16158 33 12 H 1S -0.12192 0.20297 0.08705 -0.00997 0.20651 34 13 C 1S 0.37685 0.25397 0.17506 0.10572 -0.22437 35 1PX -0.01631 0.06091 0.11028 0.06739 -0.15783 36 1PY -0.00807 0.06977 -0.04453 0.01531 -0.12658 37 1PZ 0.01199 -0.02089 -0.14252 -0.05517 0.09116 38 14 H 1S 0.16068 0.17272 0.08386 0.07088 -0.19840 39 15 H 1S 0.16671 0.11900 0.18435 0.08557 -0.14790 40 16 H 1S -0.14882 -0.07830 0.24036 0.01710 0.07500 41 17 O 1S -0.05034 0.05062 0.13598 -0.46264 -0.15588 42 1PX -0.06765 -0.08123 0.09723 -0.18364 -0.01978 43 1PY 0.04202 -0.00062 -0.08559 0.16087 0.08155 44 1PZ -0.00740 -0.02127 -0.03069 0.16083 0.04600 45 18 S 1S 0.04863 -0.00907 -0.07794 0.48626 0.16511 46 1PX 0.00663 -0.04608 -0.00324 0.00172 -0.02102 47 1PY -0.02471 -0.02006 0.01872 -0.05945 -0.01557 48 1PZ 0.02892 -0.06762 0.04456 0.06961 -0.00787 49 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 50 1D+1 0.00058 -0.00780 0.00486 0.00258 -0.00357 51 1D-1 0.00381 0.00578 -0.00430 0.00638 -0.00474 52 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 53 1D-2 0.00062 -0.00758 0.00103 0.00607 -0.00179 54 19 O 1S -0.05660 0.04160 0.08324 -0.46898 -0.14907 55 1PX -0.00089 -0.01636 -0.00747 0.04837 0.00599 56 1PY -0.00395 -0.00394 0.03589 -0.22338 -0.09509 57 1PZ 0.00642 -0.01891 0.01488 0.05226 0.00176 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 1 1 C 1S -0.02497 0.03172 0.19433 0.00662 -0.01797 2 1PX 0.08852 -0.18961 -0.13262 -0.20733 -0.09519 3 1PY -0.22098 -0.18524 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0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.612420 Mulliken charges: 1 1 C -0.345805 2 C 0.069570 3 C -0.021844 4 C 0.122760 5 C -0.339793 6 C -0.005661 7 H 0.167765 8 H 0.166726 9 H 0.136606 10 C -0.358006 11 H 0.161015 12 H 0.158951 13 C -0.319880 14 H 0.161127 15 H 0.156597 16 H 0.143175 17 O -0.610829 18 S 1.169946 19 O -0.612420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.178040 2 C 0.069570 3 C -0.021844 4 C 0.265935 5 C -0.173067 6 C 0.130945 10 C -0.038040 13 C -0.002156 17 O -0.610829 18 S 1.169946 19 O -0.612420 APT charges: 1 1 C -0.604806 2 C 0.124518 3 C -0.021271 4 C 0.317535 5 C -0.749262 6 C 0.316034 7 H 0.180115 8 H 0.217132 9 H 0.156109 10 C -0.441870 11 H 0.213617 12 H 0.158399 13 C -0.384225 14 H 0.162701 15 H 0.211953 16 H 0.142617 17 O -0.518535 18 S 1.197310 19 O -0.678067 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.424691 2 C 0.124518 3 C -0.021271 4 C 0.460152 5 C -0.532129 6 C 0.472143 10 C -0.069853 13 C -0.009571 17 O -0.518535 18 S 1.197310 19 O -0.678067 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6157 Y= -1.0777 Z= 1.4843 Tot= 1.9348 N-N= 3.495557308296D+02 E-N=-6.274453044888D+02 KE=-3.453929839659D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168413 -0.927404 2 O -1.107196 -1.027391 3 O -1.071309 -0.931024 4 O -1.014351 -1.021955 5 O -0.990057 -1.003304 6 O -0.899025 -0.909159 7 O -0.848098 -0.862475 8 O -0.772123 -0.773502 9 O -0.748551 -0.638211 10 O -0.716586 -0.719277 11 O -0.633576 -0.629358 12 O -0.607322 -0.580558 13 O -0.601203 -0.604261 14 O -0.586704 -0.497778 15 O -0.546544 -0.405672 16 O -0.539330 -0.464981 17 O -0.525064 -0.511769 18 O -0.518666 -0.434560 19 O -0.510341 -0.528877 20 O -0.490992 -0.485149 21 O -0.471883 -0.380359 22 O -0.454003 -0.435135 23 O -0.443486 -0.394758 24 O -0.433308 -0.382311 25 O -0.426183 -0.355275 26 O -0.402673 -0.386102 27 O -0.369114 -0.361202 28 O -0.350109 -0.281332 29 O -0.307684 -0.336512 30 V -0.030767 -0.281997 31 V -0.015049 -0.177740 32 V 0.022352 -0.140905 33 V 0.028399 -0.244922 34 V 0.044692 -0.247389 35 V 0.084177 -0.212003 36 V 0.101584 -0.068035 37 V 0.133937 -0.221185 38 V 0.138736 -0.224531 39 V 0.152074 -0.239696 40 V 0.166334 -0.180797 41 V 0.173052 -0.214223 42 V 0.188410 -0.249076 43 V 0.195937 -0.212915 44 V 0.208031 -0.210129 45 V 0.209867 -0.233955 46 V 0.211692 -0.217184 47 V 0.214690 -0.225426 48 V 0.219739 -0.241873 49 V 0.222780 -0.243512 50 V 0.227005 -0.244669 51 V 0.228417 -0.232245 52 V 0.238945 -0.253144 53 V 0.275039 -0.067954 54 V 0.285024 -0.126671 55 V 0.290424 -0.107164 56 V 0.297705 -0.108780 57 V 0.326587 -0.045359 Total kinetic energy from orbitals=-3.453929839659D+01 Exact polarizability: 93.856 -11.209 130.084 -19.076 6.224 92.202 Approx polarizability: 69.755 -17.918 123.299 -17.780 5.508 75.215 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 --- -482.8485 -1.4340 -1.1444 -0.0426 0.0625 0.4592 Low frequencies --- 1.9112 53.3875 97.6070 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9114796 14.0314258 46.6164920 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 -- -482.8485 53.3875 97.6070 Red. masses -- 9.3139 4.0847 6.4754 Frc consts -- 1.2794 0.0069 0.0363 IR Inten -- 36.8302 0.2383 1.9949 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.05 0.29 -0.05 0.01 0.01 -0.02 0.11 -0.07 2 6 0.01 -0.02 0.00 0.01 -0.01 0.07 0.11 0.02 0.01 3 6 0.02 -0.04 0.02 -0.07 0.04 -0.02 0.06 0.00 0.00 4 6 0.45 -0.19 0.24 0.02 0.00 0.06 0.02 0.01 0.03 5 6 0.07 -0.02 -0.07 0.02 0.01 0.07 -0.05 0.06 0.03 6 6 -0.02 0.07 0.05 -0.04 0.01 0.03 -0.07 0.11 -0.02 7 1 0.11 0.02 0.13 -0.08 0.02 -0.03 -0.04 0.16 -0.13 8 1 -0.28 -0.01 -0.07 0.07 0.01 0.10 -0.07 0.07 0.07 9 1 -0.22 -0.06 -0.16 -0.07 0.02 0.01 -0.13 0.16 -0.03 10 6 -0.01 0.00 -0.02 0.15 -0.08 0.21 0.32 -0.06 0.14 11 1 0.01 -0.01 0.00 0.21 -0.12 0.28 0.38 -0.05 0.17 12 1 -0.05 0.01 -0.06 0.21 -0.10 0.28 0.45 -0.16 0.24 13 6 -0.02 0.02 -0.01 -0.25 0.14 -0.19 0.07 -0.05 -0.02 14 1 -0.11 0.06 -0.09 -0.35 0.19 -0.28 0.10 -0.06 -0.04 15 1 0.03 0.01 0.03 -0.32 0.17 -0.25 0.04 -0.07 -0.01 16 1 0.31 -0.08 0.14 0.06 -0.03 0.08 0.03 -0.03 0.06 17 8 -0.36 0.13 -0.14 0.00 -0.09 0.02 0.10 0.09 -0.08 18 16 -0.07 0.02 -0.13 0.02 -0.01 -0.04 -0.03 -0.06 -0.05 19 8 -0.04 0.01 0.01 0.13 0.00 -0.14 -0.41 -0.12 0.07 4 5 6 A A A Frequencies -- 146.6791 181.2543 222.1824 Red. masses -- 6.8146 10.3137 5.5513 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2148 0.3190 14.9277 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.00 -0.11 0.14 -0.15 0.22 0.03 0.28 2 6 0.04 0.04 0.01 -0.02 0.10 -0.08 0.06 0.05 0.12 3 6 0.01 0.07 -0.03 0.01 0.07 -0.04 -0.08 0.05 0.04 4 6 -0.04 0.09 -0.12 0.04 0.06 0.00 -0.22 0.10 -0.07 5 6 0.08 0.05 -0.10 -0.03 0.12 -0.01 -0.22 0.05 -0.09 6 6 0.12 0.01 -0.04 -0.12 0.16 -0.09 0.03 0.02 0.09 7 1 0.07 -0.03 0.04 -0.18 0.20 -0.24 0.30 0.02 0.34 8 1 0.10 0.04 -0.13 -0.04 0.12 0.03 -0.38 0.06 -0.21 9 1 0.18 -0.04 -0.03 -0.20 0.18 -0.12 0.07 0.00 0.10 10 6 0.14 -0.02 0.13 0.12 0.04 0.03 0.03 0.10 -0.01 11 1 0.21 -0.07 0.21 0.11 0.05 0.02 0.15 0.11 0.04 12 1 0.16 -0.01 0.17 0.23 -0.02 0.13 -0.11 0.12 -0.20 13 6 0.20 0.00 0.17 0.11 0.03 0.06 -0.06 0.00 0.04 14 1 0.32 -0.06 0.32 0.13 0.02 0.09 0.07 -0.06 0.13 15 1 0.24 0.01 0.18 0.18 0.00 0.12 -0.17 0.02 -0.03 16 1 -0.12 0.16 -0.19 0.07 0.04 0.02 -0.19 0.12 -0.08 17 8 -0.25 -0.14 0.13 -0.14 -0.14 -0.12 0.04 -0.03 -0.16 18 16 -0.14 -0.01 0.08 -0.14 -0.21 -0.03 0.05 -0.10 -0.05 19 8 0.00 -0.03 -0.33 0.39 -0.03 0.39 0.05 -0.11 -0.04 7 8 9 A A A Frequencies -- 252.8186 296.5771 327.8723 Red. masses -- 4.6264 11.4254 3.0703 Frc consts -- 0.1742 0.5921 0.1945 IR Inten -- 13.9089 40.6002 16.2684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.03 -0.03 -0.02 -0.01 -0.01 -0.03 0.04 2 6 -0.10 0.01 -0.03 -0.02 -0.02 -0.01 -0.02 -0.06 0.02 3 6 -0.13 0.01 -0.05 0.03 -0.01 0.02 -0.01 -0.05 0.02 4 6 -0.13 0.00 -0.03 0.01 0.00 0.05 -0.03 -0.03 -0.01 5 6 0.18 0.01 0.12 0.07 0.00 0.07 0.02 -0.03 0.03 6 6 0.24 0.00 0.16 0.13 -0.01 0.11 0.02 -0.04 0.03 7 1 -0.10 -0.04 -0.03 -0.02 -0.02 0.00 0.00 -0.03 0.04 8 1 0.38 0.01 0.24 0.13 0.00 0.10 0.06 -0.03 0.04 9 1 0.47 -0.01 0.30 0.29 -0.01 0.22 0.05 -0.05 0.04 10 6 0.00 -0.04 0.10 -0.04 -0.03 0.06 0.16 -0.06 -0.19 11 1 0.07 -0.11 0.20 -0.10 -0.06 0.04 0.32 0.15 -0.26 12 1 -0.01 -0.02 0.12 -0.01 -0.01 0.12 0.20 -0.27 -0.37 13 6 0.00 -0.11 0.05 0.00 -0.15 -0.10 -0.04 0.19 0.12 14 1 0.11 -0.16 0.08 0.05 -0.16 -0.27 -0.21 0.25 0.31 15 1 0.02 -0.18 0.11 -0.11 -0.27 -0.07 0.10 0.40 0.06 16 1 -0.21 -0.01 -0.05 -0.11 0.00 0.01 -0.04 -0.03 -0.02 17 8 -0.04 -0.03 -0.08 0.21 0.50 -0.21 0.08 0.03 0.07 18 16 -0.01 0.05 -0.17 -0.27 -0.12 0.13 -0.09 0.00 -0.06 19 8 -0.02 0.07 0.10 0.20 -0.04 -0.21 0.02 0.03 0.01 10 11 12 A A A Frequencies -- 334.9964 401.4627 427.4600 Red. masses -- 7.2793 2.5835 3.0200 Frc consts -- 0.4813 0.2453 0.3251 IR Inten -- 72.0816 0.0323 2.6795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.03 -0.06 -0.04 -0.03 0.05 -0.05 0.00 -0.10 2 6 -0.16 0.00 -0.11 -0.06 0.07 0.11 0.17 -0.04 0.16 3 6 -0.15 -0.04 -0.07 -0.11 0.08 0.06 0.14 -0.07 0.18 4 6 0.01 -0.09 -0.01 0.02 0.06 0.00 -0.05 0.02 -0.01 5 6 -0.01 0.02 0.03 0.16 -0.02 0.00 0.05 -0.01 0.03 6 6 0.04 0.05 0.06 -0.08 -0.06 -0.12 0.06 0.00 0.01 7 1 -0.15 0.05 -0.07 -0.09 -0.11 0.07 -0.17 0.00 -0.19 8 1 0.00 0.02 0.12 0.40 -0.03 0.05 0.10 -0.02 0.05 9 1 0.19 0.05 0.16 -0.27 -0.14 -0.28 0.11 0.02 0.05 10 6 0.08 -0.08 -0.06 0.10 0.07 -0.07 -0.01 0.05 -0.04 11 1 0.24 -0.02 -0.02 0.32 0.24 -0.07 -0.36 0.24 -0.39 12 1 0.17 -0.21 -0.08 0.07 -0.10 -0.30 0.17 -0.05 0.12 13 6 -0.03 0.11 0.16 -0.06 -0.13 0.02 -0.06 0.02 -0.01 14 1 -0.21 0.19 0.31 0.15 -0.21 -0.11 0.09 -0.05 0.14 15 1 0.26 0.23 0.25 -0.21 -0.30 0.05 -0.38 0.19 -0.32 16 1 -0.01 -0.11 0.01 0.07 0.12 -0.03 -0.16 0.08 -0.08 17 8 -0.16 0.08 -0.30 -0.01 0.01 -0.02 -0.12 -0.02 -0.12 18 16 0.21 -0.01 0.19 0.02 0.00 0.02 0.00 0.01 0.00 19 8 -0.01 -0.08 -0.07 0.00 -0.01 -0.01 -0.02 0.01 0.00 13 14 15 A A A Frequencies -- 455.3201 490.9768 550.0929 Red. masses -- 2.7441 3.6164 3.3713 Frc consts -- 0.3352 0.5136 0.6011 IR Inten -- 7.1848 3.2493 3.2681 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.08 -0.16 -0.06 0.09 -0.06 0.14 0.14 2 6 -0.09 0.13 -0.01 -0.12 -0.11 0.04 -0.06 -0.06 0.01 3 6 -0.02 0.00 0.13 0.12 0.12 0.01 -0.07 -0.10 0.01 4 6 0.08 -0.04 0.03 0.07 0.17 0.01 0.08 -0.10 -0.17 5 6 -0.11 -0.10 -0.12 -0.06 0.17 -0.05 0.06 0.12 -0.10 6 6 0.17 -0.01 -0.02 0.00 -0.05 0.15 0.04 0.17 -0.09 7 1 -0.08 -0.10 -0.02 -0.16 -0.03 0.06 -0.02 0.13 0.17 8 1 -0.42 -0.08 -0.26 -0.19 0.16 -0.26 0.00 0.13 0.07 9 1 0.42 0.03 0.17 0.21 -0.17 0.21 0.08 0.03 -0.13 10 6 0.07 0.09 0.01 0.01 -0.14 -0.08 -0.05 -0.07 0.02 11 1 0.04 0.21 -0.10 0.04 0.09 -0.24 -0.34 0.04 -0.24 12 1 0.26 -0.07 0.12 0.18 -0.39 -0.10 0.23 -0.20 0.30 13 6 -0.08 -0.06 0.03 0.10 -0.01 -0.12 -0.07 -0.06 0.04 14 1 -0.22 0.02 -0.24 0.23 -0.06 -0.32 0.15 -0.18 0.31 15 1 0.01 -0.21 0.20 -0.06 -0.19 -0.08 -0.31 0.09 -0.21 16 1 0.16 0.07 -0.01 0.09 0.14 0.03 0.10 -0.10 -0.16 17 8 0.02 -0.01 0.05 -0.03 -0.03 0.01 0.06 0.02 0.08 18 16 0.00 0.00 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.00 19 8 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 16 17 18 A A A Frequencies -- 596.8171 603.7368 720.9590 Red. masses -- 1.1846 1.4057 3.5493 Frc consts -- 0.2486 0.3019 1.0870 IR Inten -- 5.4541 5.3319 5.5887 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.04 0.03 -0.05 -0.03 -0.02 -0.03 -0.07 2 6 -0.02 0.02 -0.04 -0.04 0.05 -0.06 0.22 -0.08 0.20 3 6 0.00 0.01 -0.01 -0.05 0.06 -0.07 -0.24 0.09 -0.20 4 6 -0.05 0.02 0.00 0.02 0.00 0.07 0.07 -0.03 -0.02 5 6 0.02 -0.02 0.02 -0.04 -0.05 0.02 -0.04 0.05 -0.02 6 6 -0.04 -0.02 -0.01 -0.01 -0.05 0.03 0.02 -0.02 0.07 7 1 0.15 -0.03 0.12 0.08 -0.05 0.02 -0.27 0.03 -0.31 8 1 0.13 -0.02 0.04 -0.03 -0.05 -0.02 -0.10 0.05 -0.05 9 1 -0.11 -0.02 -0.05 0.01 0.00 0.07 0.06 -0.02 0.09 10 6 0.01 0.00 0.00 0.02 0.02 0.00 -0.01 0.03 -0.01 11 1 -0.39 0.18 -0.36 -0.12 0.09 -0.13 -0.30 0.17 -0.30 12 1 0.43 -0.19 0.42 0.21 -0.07 0.19 0.03 0.02 0.03 13 6 0.01 0.01 -0.01 0.02 0.01 0.00 0.00 -0.03 0.03 14 1 -0.20 0.12 -0.20 0.48 -0.21 0.43 -0.06 0.00 0.00 15 1 0.24 -0.09 0.20 -0.37 0.21 -0.38 0.30 -0.16 0.31 16 1 -0.08 0.02 -0.01 0.13 -0.04 0.13 0.32 -0.15 0.14 17 8 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.02 0.03 18 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 779.3142 823.6103 840.7440 Red. masses -- 1.4031 5.1096 2.8436 Frc consts -- 0.5021 2.0421 1.1842 IR Inten -- 112.2692 0.7735 1.6250 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.09 -0.17 -0.09 0.12 0.01 -0.11 2 6 0.01 -0.02 0.01 0.00 0.12 -0.12 0.04 -0.10 -0.09 3 6 0.01 0.00 0.02 0.02 -0.14 0.10 -0.09 0.04 0.10 4 6 0.03 0.00 -0.01 0.08 -0.03 -0.18 0.01 0.15 0.07 5 6 -0.06 0.01 -0.02 0.00 0.30 -0.04 0.06 0.05 0.02 6 6 -0.03 -0.01 -0.04 -0.14 -0.15 0.23 0.04 0.03 -0.01 7 1 0.37 -0.03 0.33 -0.05 -0.03 -0.30 0.28 0.10 -0.06 8 1 0.44 -0.01 0.22 0.25 0.26 -0.07 -0.30 0.07 -0.31 9 1 0.35 0.04 0.23 -0.13 -0.26 0.14 -0.22 0.12 -0.13 10 6 0.00 -0.01 0.00 0.06 0.12 0.00 0.00 -0.15 -0.07 11 1 0.00 -0.02 0.01 0.03 -0.04 0.11 -0.21 -0.39 0.01 12 1 -0.05 0.02 -0.03 0.07 0.26 0.17 -0.05 0.04 0.09 13 6 0.00 0.00 0.01 -0.10 -0.08 0.06 -0.12 -0.01 0.12 14 1 -0.03 0.01 -0.05 -0.27 0.00 0.16 0.01 -0.07 -0.04 15 1 -0.01 -0.02 0.01 -0.07 0.08 -0.03 -0.29 -0.25 0.18 16 1 0.49 -0.12 0.21 0.19 -0.15 -0.06 0.17 0.21 0.08 17 8 0.02 -0.07 -0.08 0.00 0.01 0.03 0.03 -0.04 -0.03 18 16 -0.03 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 19 8 -0.02 0.06 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 22 23 24 A A A Frequencies -- 856.1140 916.8070 947.1540 Red. masses -- 2.6352 1.4187 1.5576 Frc consts -- 1.1379 0.7026 0.8233 IR Inten -- 6.6300 2.7867 7.9028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.05 -0.07 -0.01 -0.06 0.03 -0.02 -0.05 2 6 -0.03 0.04 0.03 0.03 0.00 0.03 0.00 0.00 0.01 3 6 0.01 -0.03 -0.05 -0.02 -0.01 -0.02 0.00 0.04 0.00 4 6 0.02 -0.06 -0.04 0.03 0.00 0.01 0.03 -0.12 -0.07 5 6 0.09 0.02 0.07 0.08 0.04 0.05 -0.02 0.01 0.02 6 6 0.05 -0.02 0.04 -0.07 -0.02 -0.03 -0.02 0.00 0.04 7 1 -0.03 -0.06 0.10 0.56 -0.07 0.48 0.18 0.02 0.04 8 1 -0.68 0.04 -0.28 -0.35 0.05 -0.21 -0.06 0.01 0.19 9 1 -0.38 -0.10 -0.27 0.28 -0.01 0.21 -0.06 0.08 0.06 10 6 0.00 0.05 0.03 0.01 0.02 0.01 -0.02 0.00 0.03 11 1 0.06 0.15 -0.02 0.01 0.07 -0.02 0.08 0.14 -0.03 12 1 0.05 -0.04 -0.01 -0.05 0.03 -0.06 0.01 -0.14 -0.09 13 6 0.03 -0.01 -0.03 -0.01 -0.03 -0.01 0.01 0.13 0.06 14 1 -0.02 0.01 0.08 -0.09 0.00 0.12 0.42 -0.06 -0.45 15 1 0.09 0.11 -0.08 0.09 0.07 -0.01 -0.36 -0.39 0.17 16 1 0.06 -0.17 0.04 -0.26 0.04 -0.10 -0.29 -0.09 -0.18 17 8 0.10 -0.14 -0.13 -0.02 0.03 0.02 0.01 -0.01 0.00 18 16 -0.05 0.01 0.05 0.01 0.00 -0.02 0.00 0.00 0.00 19 8 -0.04 0.14 -0.01 0.01 -0.04 0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 949.8991 980.5298 989.3872 Red. masses -- 1.5537 1.5750 1.5624 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4817 2.6640 47.8425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.10 0.11 0.00 0.03 0.03 0.00 0.02 2 6 0.03 0.02 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 3 6 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 -0.01 0.01 4 6 0.01 -0.03 0.00 0.04 0.02 0.03 -0.12 -0.01 -0.06 5 6 0.02 -0.03 0.00 0.03 0.00 0.01 0.10 -0.01 0.05 6 6 -0.05 -0.03 -0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 7 1 -0.19 -0.03 0.02 -0.31 0.12 -0.39 -0.16 0.01 -0.14 8 1 -0.06 -0.03 -0.04 -0.05 0.00 -0.08 -0.39 0.01 -0.15 9 1 0.23 -0.15 0.10 0.52 0.09 0.39 0.24 0.01 0.14 10 6 0.11 0.03 -0.10 -0.04 -0.01 0.02 -0.01 0.01 0.00 11 1 -0.30 -0.45 0.08 0.11 0.11 0.01 0.07 0.02 0.03 12 1 -0.05 0.56 0.33 0.07 -0.21 -0.04 0.03 -0.05 0.00 13 6 0.01 0.05 0.01 -0.02 -0.02 0.00 0.02 0.04 0.02 14 1 0.15 -0.02 -0.13 -0.03 -0.02 0.11 0.07 0.02 -0.20 15 1 -0.10 -0.12 0.06 0.03 0.03 0.00 -0.11 -0.08 0.01 16 1 -0.16 0.02 -0.09 -0.31 0.15 -0.18 0.63 -0.27 0.35 17 8 0.01 -0.02 -0.01 0.04 -0.04 -0.03 -0.04 0.04 0.02 18 16 0.00 0.00 0.01 -0.01 -0.01 0.02 0.00 0.01 -0.01 19 8 0.00 0.02 0.00 -0.01 0.05 -0.01 0.01 -0.05 0.00 28 29 30 A A A Frequencies -- 1028.5597 1039.6139 1138.6209 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0456 102.9252 7.8825 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.05 0.04 2 6 -0.04 0.02 -0.04 -0.01 0.00 -0.01 0.03 0.00 -0.04 3 6 0.02 -0.01 0.02 -0.04 0.02 -0.03 -0.01 0.02 0.01 4 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.12 -0.02 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.11 7 1 -0.06 0.01 -0.06 -0.03 0.01 -0.03 0.27 0.59 -0.16 8 1 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.08 -0.12 -0.23 9 1 0.03 0.01 0.02 0.02 0.00 0.01 -0.11 0.05 0.10 10 6 0.11 -0.05 0.11 0.04 -0.02 0.04 -0.01 0.01 0.02 11 1 -0.44 0.22 -0.43 -0.16 0.07 -0.15 0.06 0.09 -0.01 12 1 -0.45 0.20 -0.43 -0.15 0.07 -0.15 0.00 -0.02 -0.02 13 6 -0.04 0.02 -0.04 0.11 -0.06 0.11 0.00 0.00 0.00 14 1 0.16 -0.08 0.14 -0.45 0.22 -0.42 0.00 0.00 -0.01 15 1 0.14 -0.08 0.14 -0.44 0.23 -0.43 0.02 0.03 -0.01 16 1 0.04 -0.01 0.02 -0.06 0.01 -0.02 0.33 0.47 -0.25 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1146.1836 1168.0599 1182.6674 Red. masses -- 1.4810 9.6140 1.0942 Frc consts -- 1.1463 7.7283 0.9017 IR Inten -- 31.9909 180.9198 7.8203 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.03 0.01 -0.05 -0.04 -0.01 -0.02 0.00 2 6 -0.06 0.00 0.06 -0.01 0.00 0.02 0.04 0.00 -0.04 3 6 0.00 0.09 0.04 0.01 0.04 0.03 0.00 0.03 0.01 4 6 0.02 -0.04 -0.08 -0.09 0.00 -0.03 -0.02 0.00 0.03 5 6 0.00 -0.02 0.03 0.03 0.02 0.00 -0.01 0.02 0.00 6 6 -0.02 0.01 0.01 0.00 0.03 -0.03 0.00 0.00 -0.02 7 1 -0.07 -0.23 0.05 0.02 -0.24 0.15 0.09 0.17 -0.09 8 1 -0.28 0.01 0.47 -0.31 0.05 0.52 -0.28 0.05 0.56 9 1 -0.14 0.44 0.20 0.02 0.03 0.00 0.21 -0.62 -0.26 10 6 0.03 -0.03 -0.04 0.00 -0.01 -0.03 -0.01 0.00 0.01 11 1 -0.12 -0.18 0.02 0.00 -0.10 0.06 0.03 0.05 -0.01 12 1 -0.01 0.08 0.05 0.03 0.00 0.03 0.01 -0.04 -0.03 13 6 0.02 -0.04 -0.04 0.01 -0.01 -0.02 0.00 -0.01 0.00 14 1 -0.07 0.02 0.07 -0.01 0.01 0.00 -0.03 0.00 0.03 15 1 0.15 0.16 -0.08 0.09 0.07 -0.02 0.00 0.01 0.00 16 1 0.20 0.34 -0.24 0.24 0.10 0.03 0.07 0.20 -0.07 17 8 0.00 -0.01 -0.01 -0.12 0.15 0.13 0.01 -0.01 -0.01 18 16 -0.01 0.03 0.00 0.12 -0.32 -0.03 -0.01 0.01 0.00 19 8 0.01 -0.04 0.01 -0.10 0.49 -0.07 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1243.9535 1305.8662 1328.8564 Red. masses -- 1.3948 1.3363 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6709 15.7652 19.1411 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 -0.05 -0.05 0.05 0.02 -0.03 -0.02 2 6 -0.08 0.00 0.08 0.03 -0.02 -0.04 -0.06 -0.03 0.05 3 6 0.01 0.11 0.06 0.02 -0.04 -0.04 -0.02 -0.08 -0.02 4 6 0.01 -0.02 -0.04 0.02 0.09 0.00 -0.01 0.01 0.04 5 6 0.00 -0.02 -0.01 0.02 -0.01 -0.05 -0.01 0.04 0.01 6 6 0.01 -0.02 -0.01 0.02 -0.04 -0.02 0.02 0.01 -0.03 7 1 0.30 0.56 -0.27 0.05 0.17 -0.06 0.09 0.11 -0.08 8 1 -0.02 -0.02 0.02 -0.19 0.01 0.40 0.02 0.03 -0.02 9 1 0.02 -0.04 -0.02 -0.13 0.39 0.15 0.02 0.01 -0.03 10 6 0.02 -0.02 -0.03 -0.01 0.00 0.01 0.00 -0.03 -0.02 11 1 -0.08 -0.13 0.02 0.24 0.31 -0.09 0.25 0.32 -0.11 12 1 -0.01 0.08 0.06 -0.06 0.26 0.19 -0.10 0.41 0.31 13 6 0.01 -0.03 -0.03 0.00 0.01 0.00 -0.02 0.00 0.02 14 1 -0.07 0.02 0.08 -0.19 0.07 0.23 0.32 -0.12 -0.40 15 1 0.11 0.11 -0.05 -0.24 -0.30 0.09 0.25 0.34 -0.09 16 1 -0.25 -0.55 0.21 -0.07 -0.14 0.10 0.06 0.16 -0.04 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 -- 1344.5231 1371.1342 1433.9776 Red. masses -- 1.3759 2.4256 4.2648 Frc consts -- 1.4655 2.6868 5.1669 IR Inten -- 4.7674 26.3476 10.1607 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.04 -0.04 0.04 0.04 0.11 0.25 -0.11 2 6 -0.05 -0.03 0.04 0.15 -0.03 -0.17 -0.09 0.00 0.09 3 6 0.03 0.06 0.00 -0.02 0.19 0.12 0.00 -0.12 -0.05 4 6 -0.02 -0.08 -0.01 0.01 -0.03 -0.06 0.12 0.23 -0.12 5 6 -0.02 0.00 0.05 0.01 -0.05 -0.02 0.04 -0.21 -0.04 6 6 -0.01 0.04 0.01 -0.02 0.00 0.04 -0.11 -0.02 0.19 7 1 -0.05 -0.13 0.04 -0.22 -0.33 0.18 -0.17 -0.31 0.20 8 1 0.13 -0.02 -0.27 0.00 -0.04 -0.03 -0.19 -0.15 0.34 9 1 0.09 -0.26 -0.11 -0.03 0.00 0.04 0.05 -0.47 -0.03 10 6 -0.01 -0.05 -0.02 -0.04 -0.07 0.01 -0.01 -0.03 -0.01 11 1 0.24 0.27 -0.11 0.31 0.36 -0.13 0.01 0.01 -0.01 12 1 -0.10 0.34 0.27 -0.07 0.15 0.14 -0.04 0.07 0.08 13 6 0.04 0.01 -0.04 -0.05 -0.06 0.02 -0.02 0.00 0.02 14 1 -0.29 0.12 0.36 0.08 -0.07 -0.12 0.06 -0.04 -0.10 15 1 -0.23 -0.33 0.07 0.26 0.36 -0.07 0.00 0.01 0.00 16 1 0.08 0.13 -0.09 -0.17 -0.35 0.10 -0.09 -0.31 0.10 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 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 -- 1491.2189 1600.3782 1761.1616 Red. masses -- 9.7049 8.6316 9.9171 Frc consts -- 12.7152 13.0253 18.1231 IR Inten -- 233.3555 50.8465 3.2563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.22 0.10 0.05 0.43 -0.05 -0.04 -0.05 0.03 2 6 0.02 -0.02 -0.07 -0.02 0.01 0.03 0.15 0.63 0.15 3 6 -0.03 -0.01 0.01 -0.01 0.03 0.02 0.17 0.01 -0.17 4 6 0.21 0.11 -0.22 -0.16 -0.22 0.26 0.01 -0.01 -0.01 5 6 -0.26 0.06 0.51 0.13 0.21 -0.28 -0.01 0.00 0.02 6 6 0.18 -0.41 -0.25 0.02 -0.46 0.01 0.00 -0.02 -0.01 7 1 -0.07 0.28 -0.12 -0.13 0.02 0.12 0.06 0.12 -0.03 8 1 -0.07 0.00 -0.07 -0.13 0.15 0.28 0.01 -0.01 0.00 9 1 -0.06 -0.01 -0.09 -0.18 0.20 0.21 0.00 0.00 0.03 10 6 -0.01 0.01 0.02 -0.02 -0.06 -0.01 -0.13 -0.49 -0.11 11 1 0.01 0.05 -0.01 0.03 0.00 -0.03 0.11 -0.15 -0.19 12 1 0.01 -0.07 -0.01 -0.05 0.00 0.04 -0.19 -0.14 0.14 13 6 -0.02 -0.02 0.02 0.04 0.02 -0.03 -0.12 -0.05 0.10 14 1 0.02 -0.03 -0.03 0.01 0.04 0.03 -0.03 -0.08 -0.01 15 1 0.00 0.02 -0.01 0.00 -0.02 -0.02 -0.06 0.02 0.07 16 1 0.09 0.15 -0.24 0.01 0.16 0.07 0.04 0.02 -0.04 17 8 -0.09 0.07 0.02 0.01 0.00 0.00 0.00 0.00 0.00 18 16 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6369 2723.0420 2728.1417 Red. masses -- 9.8020 1.0945 1.0950 Frc consts -- 18.0448 4.7818 4.8015 IR Inten -- 3.6720 37.0334 40.8709 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 -0.10 -0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.48 0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.03 -0.06 0.03 0.00 0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.01 0.03 0.01 -0.01 -0.01 -0.06 0.07 0.08 8 1 0.01 -0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.02 -0.03 10 6 0.05 0.17 0.03 0.01 0.00 -0.01 -0.06 0.00 0.06 11 1 -0.07 0.02 0.08 -0.03 0.04 0.05 0.26 -0.40 -0.47 12 1 0.07 0.05 -0.05 -0.05 -0.04 0.04 0.50 0.40 -0.33 13 6 -0.39 -0.18 0.31 0.00 -0.08 -0.04 0.00 -0.01 0.00 14 1 -0.09 -0.27 -0.03 0.31 0.65 0.02 0.03 0.07 0.00 15 1 -0.11 0.17 0.20 -0.30 0.32 0.48 -0.03 0.04 0.05 16 1 0.07 0.09 -0.03 0.04 -0.08 -0.13 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 -- 2736.1222 2743.3512 2753.0345 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.1844 23.7568 127.2340 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.02 0.03 0.02 0.03 -0.03 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 6 6 0.00 0.00 0.00 0.03 0.03 -0.04 0.02 0.01 -0.03 7 1 -0.05 0.06 0.07 0.28 -0.30 -0.36 -0.41 0.45 0.53 8 1 -0.01 -0.14 0.00 0.01 0.10 0.00 0.01 0.23 -0.01 9 1 0.02 0.02 -0.02 -0.39 -0.37 0.61 -0.25 -0.25 0.40 10 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 11 1 -0.01 0.01 0.02 0.02 -0.04 -0.04 0.00 0.00 0.00 12 1 -0.01 -0.01 0.01 0.05 0.04 -0.03 -0.07 -0.05 0.05 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 0.12 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 15 1 -0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.26 0.49 0.80 -0.03 0.05 0.09 0.01 -0.02 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 -- 2771.0423 2779.5124 2788.2663 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3704 220.5226 122.7473 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 6 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 -0.06 -0.07 0.00 0.00 0.00 -0.03 0.04 0.05 8 1 0.05 0.94 -0.03 -0.01 -0.13 0.00 0.00 -0.08 0.00 9 1 0.10 0.10 -0.16 -0.01 -0.01 0.01 -0.02 -0.02 0.04 10 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.01 -0.05 -0.01 11 1 -0.01 0.01 0.01 0.15 -0.18 -0.24 -0.28 0.35 0.47 12 1 0.02 0.02 -0.01 -0.22 -0.16 0.16 0.43 0.30 -0.30 13 6 -0.01 0.00 0.01 -0.04 -0.02 0.04 -0.02 -0.01 0.02 14 1 0.04 0.11 0.01 0.23 0.54 0.04 0.12 0.28 0.02 15 1 0.05 -0.07 -0.09 0.28 -0.35 -0.47 0.14 -0.18 -0.24 16 1 -0.04 0.07 0.11 0.01 -0.02 -0.04 0.01 -0.02 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.087301638.206231927.22135 X 0.99026 0.11582 -0.07724 Y -0.11431 0.99316 0.02379 Z 0.07947 -0.01473 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29550 1.10166 0.93645 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.3 (Joules/Mol) 82.37004 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.43 211.04 260.78 319.67 (Kelvin) 363.75 426.71 471.73 481.98 577.61 615.02 655.10 706.41 791.46 858.69 868.64 1037.30 1121.26 1184.99 1209.64 1231.76 1319.08 1362.74 1366.69 1410.76 1423.51 1479.87 1495.77 1638.22 1649.10 1680.58 1701.59 1789.77 1878.85 1911.93 1934.47 1972.75 2063.17 2145.53 2302.58 2533.92 2543.23 3917.85 3925.18 3936.66 3947.07 3961.00 3986.91 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.671 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115950D-43 -43.935728 -101.165753 Total V=0 0.276606D+17 16.441861 37.858785 Vib (Bot) 0.180415D-57 -57.743728 -132.959848 Vib (Bot) 1 0.387081D+01 0.587802 1.353464 Vib (Bot) 2 0.210355D+01 0.322954 0.743628 Vib (Bot) 3 0.138371D+01 0.141045 0.324768 Vib (Bot) 4 0.110763D+01 0.044397 0.102227 Vib (Bot) 5 0.889459D+00 -0.050874 -0.117142 Vib (Bot) 6 0.770948D+00 -0.112975 -0.260135 Vib (Bot) 7 0.642469D+00 -0.192148 -0.442437 Vib (Bot) 8 0.570619D+00 -0.243654 -0.561034 Vib (Bot) 9 0.556033D+00 -0.254899 -0.586927 Vib (Bot) 10 0.443492D+00 -0.353115 -0.813076 Vib (Bot) 11 0.408421D+00 -0.388892 -0.895458 Vib (Bot) 12 0.374999D+00 -0.425969 -0.980831 Vib (Bot) 13 0.337418D+00 -0.471831 -1.086432 Vib (Bot) 14 0.285258D+00 -0.544762 -1.254360 Vib (Bot) 15 0.251012D+00 -0.600305 -1.382254 Vib (Bot) 16 0.246375D+00 -0.608404 -1.400901 Vib (V=0) 0.430389D+03 2.633862 6.064690 Vib (V=0) 1 0.440297D+01 0.643746 1.482279 Vib (V=0) 2 0.266216D+01 0.425234 0.979138 Vib (V=0) 3 0.197128D+01 0.294747 0.678681 Vib (V=0) 4 0.171526D+01 0.234330 0.539564 Vib (V=0) 5 0.152036D+01 0.181947 0.418948 Vib (V=0) 6 0.141889D+01 0.151949 0.349875 Vib (V=0) 7 0.131410D+01 0.118630 0.273156 Vib (V=0) 8 0.125869D+01 0.099918 0.230069 Vib (V=0) 9 0.124778D+01 0.096138 0.221365 Vib (V=0) 10 0.116834D+01 0.067571 0.155588 Vib (V=0) 11 0.114561D+01 0.059035 0.135934 Vib (V=0) 12 0.112500D+01 0.051152 0.117783 Vib (V=0) 13 0.110320D+01 0.042655 0.098216 Vib (V=0) 14 0.107565D+01 0.031671 0.072925 Vib (V=0) 15 0.105947D+01 0.025089 0.057769 Vib (V=0) 16 0.105741D+01 0.024241 0.055818 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750733D+06 5.875486 13.528806 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002378 -0.000003933 -0.000000438 2 6 -0.000000816 -0.000001157 -0.000000696 3 6 -0.000003137 0.000000350 0.000002502 4 6 0.000001872 -0.000002088 -0.000006610 5 6 0.000002430 0.000000722 0.000006125 6 6 -0.000000458 0.000007070 -0.000001408 7 1 0.000000444 -0.000000454 -0.000000015 8 1 -0.000000487 0.000000110 0.000000933 9 1 -0.000000764 0.000000332 0.000000082 10 6 0.000000683 0.000000180 -0.000001149 11 1 0.000000092 -0.000000071 -0.000000057 12 1 -0.000000369 0.000000184 0.000000313 13 6 0.000001892 -0.000000677 -0.000000958 14 1 -0.000000231 0.000000182 0.000000260 15 1 0.000000138 0.000000026 -0.000000084 16 1 -0.000001329 0.000000816 0.000000911 17 8 -0.000002748 0.000001878 -0.000005615 18 16 -0.000000990 -0.000003032 0.000006137 19 8 0.000001400 -0.000000438 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007070 RMS 0.000002268 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010348 RMS 0.000001794 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 --- -0.07497 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04214 0.04429 0.04712 Eigenvalues --- 0.05447 0.07219 0.07904 0.08495 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15125 0.16088 Eigenvalues --- 0.18493 0.22374 0.25907 0.26451 0.26828 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28526 0.36633 0.37091 0.39171 0.44803 Eigenvalues --- 0.50192 0.53859 0.62496 0.75610 0.76644 Eigenvalues --- 0.81662 Eigenvectors required to have negative eigenvalues: R10 R18 D1 D5 R11 1 -0.76460 0.23253 0.18914 -0.18349 -0.16938 D6 R8 R2 D27 D2 1 -0.16461 0.16226 0.15559 0.15018 0.14114 Angle between quadratic step and forces= 76.45 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R2 2.62152 0.00001 0.00000 0.00001 0.00001 2.62153 R3 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R4 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R5 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R6 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R7 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R8 2.63214 0.00001 0.00000 0.00000 0.00000 2.63214 R9 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R10 3.62417 0.00000 0.00000 0.00008 0.00008 3.62425 R11 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R12 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.78079 0.00001 0.00000 0.00000 0.00000 2.78079 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 A1 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A2 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A3 2.10212 0.00000 0.00000 0.00000 0.00000 2.10212 A4 2.01143 0.00000 0.00000 0.00000 0.00000 2.01144 A5 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A6 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A7 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A8 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A9 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A10 2.08647 0.00000 0.00000 0.00000 0.00000 2.08647 A11 2.04579 0.00000 0.00000 0.00001 0.00001 2.04579 A12 1.63240 0.00000 0.00000 -0.00004 -0.00004 1.63235 A13 2.11135 0.00000 0.00000 -0.00001 -0.00001 2.11134 A14 1.67337 0.00000 0.00000 0.00002 0.00002 1.67340 A15 1.66838 0.00000 0.00000 0.00002 0.00002 1.66841 A16 2.05871 0.00000 0.00000 0.00001 0.00001 2.05872 A17 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A18 2.10176 0.00000 0.00000 -0.00001 -0.00001 2.10176 A19 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A20 2.10312 0.00000 0.00000 0.00001 0.00001 2.10313 A21 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A22 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09586 -0.00001 0.00000 -0.00003 -0.00003 2.09583 A29 2.28106 0.00000 0.00000 0.00002 0.00002 2.28108 D1 0.47625 0.00000 0.00000 0.00000 0.00000 0.47625 D2 -2.64961 0.00000 0.00000 -0.00002 -0.00002 -2.64963 D3 -3.04036 0.00000 0.00000 0.00001 0.00001 -3.04035 D4 0.11696 0.00000 0.00000 -0.00001 -0.00001 0.11695 D5 -0.49157 0.00000 0.00000 0.00001 0.00001 -0.49156 D6 2.77945 0.00000 0.00000 -0.00001 -0.00001 2.77944 D7 3.04095 0.00000 0.00000 0.00000 0.00000 3.04095 D8 0.02878 0.00000 0.00000 -0.00002 -0.00002 0.02877 D9 0.01296 0.00000 0.00000 -0.00002 -0.00002 0.01294 D10 -3.11594 0.00000 0.00000 -0.00008 -0.00008 -3.11602 D11 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D12 0.00958 0.00000 0.00000 -0.00006 -0.00006 0.00952 D13 -0.01985 0.00000 0.00000 -0.00001 -0.00001 -0.01985 D14 3.13210 0.00000 0.00000 -0.00002 -0.00002 3.13208 D15 3.13878 0.00000 0.00000 -0.00002 -0.00002 3.13875 D16 0.00754 0.00000 0.00000 -0.00004 -0.00004 0.00750 D17 -0.51198 0.00000 0.00000 0.00003 0.00003 -0.51195 D18 2.92507 0.00000 0.00000 0.00004 0.00004 2.92510 D19 1.21230 0.00000 0.00000 0.00003 0.00003 1.21234 D20 2.61739 0.00000 0.00000 0.00009 0.00009 2.61748 D21 -0.22875 0.00000 0.00000 0.00010 0.00010 -0.22865 D22 -1.94151 0.00000 0.00000 0.00009 0.00009 -1.94142 D23 0.00607 0.00000 0.00000 0.00005 0.00005 0.00612 D24 -3.13340 0.00000 0.00000 0.00004 0.00004 -3.13336 D25 -3.12216 0.00000 0.00000 -0.00001 -0.00001 -3.12218 D26 0.02155 0.00000 0.00000 -0.00003 -0.00003 0.02153 D27 0.53184 0.00000 0.00000 -0.00002 -0.00002 0.53181 D28 -2.77177 0.00000 0.00000 0.00000 0.00000 -2.77177 D29 -2.91655 0.00000 0.00000 -0.00002 -0.00002 -2.91657 D30 0.06303 0.00000 0.00000 0.00000 0.00000 0.06303 D31 -1.16881 0.00000 0.00000 0.00002 0.00002 -1.16880 D32 1.81076 0.00000 0.00000 0.00004 0.00004 1.81080 D33 -0.97743 0.00000 0.00000 -0.00007 -0.00007 -0.97750 D34 1.12045 0.00000 0.00000 -0.00007 -0.00007 1.12037 D35 -3.03348 0.00000 0.00000 -0.00007 -0.00007 -3.03355 D36 -0.02233 0.00000 0.00000 0.00000 0.00000 -0.02233 D37 2.99129 0.00000 0.00000 0.00002 0.00002 2.99131 D38 -3.00281 0.00000 0.00000 -0.00003 -0.00003 -3.00284 D39 0.01081 0.00000 0.00000 -0.00001 -0.00001 0.01080 D40 1.84482 0.00000 0.00000 0.00013 0.00013 1.84495 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000126 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-6.195840D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4794 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3872 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.487 -DE/DX = 0.0 ! ! R5 R(2,10) 1.3414 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4877 -DE/DX = 0.0 ! ! R7 R(3,13) 1.34 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3929 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0917 -DE/DX = 0.0 ! ! R10 R(4,17) 1.9178 -DE/DX = 0.0 ! ! R11 R(5,6) 1.41 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0844 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0904 -DE/DX = 0.0 ! ! R14 R(10,11) 1.08 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0796 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0816 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0806 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6325 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.2525 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.4426 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.2465 -DE/DX = 0.0 ! ! A5 A(1,2,10) 121.4022 -DE/DX = 0.0 ! ! A6 A(3,2,10) 123.3447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.1685 -DE/DX = 0.0 ! ! A8 A(2,3,13) 124.1199 -DE/DX = 0.0 ! ! A9 A(4,3,13) 120.7076 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5457 -DE/DX = 0.0 ! ! A11 A(3,4,16) 117.215 -DE/DX = 0.0 ! ! A12 A(3,4,17) 93.5295 -DE/DX = 0.0 ! ! A13 A(5,4,16) 120.9716 -DE/DX = 0.0 ! ! A14 A(5,4,17) 95.8773 -DE/DX = 0.0 ! ! A15 A(16,4,17) 95.5913 -DE/DX = 0.0 ! ! A16 A(4,5,6) 117.9554 -DE/DX = 0.0 ! ! A17 A(4,5,8) 120.961 -DE/DX = 0.0 ! ! A18 A(6,5,8) 120.4222 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.7081 -DE/DX = 0.0 ! ! A20 A(1,6,9) 120.5002 -DE/DX = 0.0 ! ! A21 A(5,6,9) 119.3793 -DE/DX = 0.0 ! ! A22 A(2,10,11) 123.2968 -DE/DX = 0.0 ! ! A23 A(2,10,12) 123.6917 -DE/DX = 0.0 ! ! A24 A(11,10,12) 113.0092 -DE/DX = 0.0 ! ! A25 A(3,13,14) 123.4153 -DE/DX = 0.0 ! ! A26 A(3,13,15) 123.5076 -DE/DX = 0.0 ! ! A27 A(14,13,15) 113.0771 -DE/DX = 0.0 ! ! A28 A(4,17,18) 120.0839 -DE/DX = 0.0 ! ! A29 A(17,18,19) 130.6953 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 27.2873 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) -151.8115 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -174.2 -DE/DX = 0.0 ! ! D4 D(7,1,2,10) 6.7012 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -28.1651 -DE/DX = 0.0 ! ! D6 D(2,1,6,9) 159.2507 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 174.2334 -DE/DX = 0.0 ! ! D8 D(7,1,6,9) 1.6491 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.7426 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) -178.5301 -DE/DX = 0.0 ! ! D11 D(10,2,3,4) 179.8218 -DE/DX = 0.0 ! ! D12 D(10,2,3,13) 0.5491 -DE/DX = 0.0 ! ! D13 D(1,2,10,11) -1.1371 -DE/DX = 0.0 ! ! D14 D(1,2,10,12) 179.4561 -DE/DX = 0.0 ! ! D15 D(3,2,10,11) 179.8387 -DE/DX = 0.0 ! ! D16 D(3,2,10,12) 0.4319 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -29.3345 -DE/DX = 0.0 ! ! D18 D(2,3,4,16) 167.5939 -DE/DX = 0.0 ! ! D19 D(2,3,4,17) 69.4599 -DE/DX = 0.0 ! ! D20 D(13,3,4,5) 149.9652 -DE/DX = 0.0 ! ! D21 D(13,3,4,16) -13.1064 -DE/DX = 0.0 ! ! D22 D(13,3,4,17) -111.2404 -DE/DX = 0.0 ! ! D23 D(2,3,13,14) 0.3476 -DE/DX = 0.0 ! ! D24 D(2,3,13,15) -179.5306 -DE/DX = 0.0 ! ! D25 D(4,3,13,14) -178.8868 -DE/DX = 0.0 ! ! D26 D(4,3,13,15) 1.235 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 30.4719 -DE/DX = 0.0 ! ! D28 D(3,4,5,8) -158.811 -DE/DX = 0.0 ! ! D29 D(16,4,5,6) -167.1059 -DE/DX = 0.0 ! ! D30 D(16,4,5,8) 3.6112 -DE/DX = 0.0 ! ! D31 D(17,4,5,6) -66.968 -DE/DX = 0.0 ! ! D32 D(17,4,5,8) 103.7491 -DE/DX = 0.0 ! ! D33 D(3,4,17,18) -56.0027 -DE/DX = 0.0 ! ! D34 D(5,4,17,18) 64.1969 -DE/DX = 0.0 ! ! D35 D(16,4,17,18) -173.8055 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -1.2794 -DE/DX = 0.0 ! ! D37 D(4,5,6,9) 171.3884 -DE/DX = 0.0 ! ! D38 D(8,5,6,1) -172.0486 -DE/DX = 0.0 ! ! D39 D(8,5,6,9) 0.6192 -DE/DX = 0.0 ! ! D40 D(4,17,18,19) 105.7002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C8H8O2S1|KS5214|27-Nov-20 16|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.6762550788,-0.0835243782,-0.043050525|C,- 1.6436849421,-0.9030649419,-0.8053366345|C,-2.3642584418,-0.1871951588 ,-1.8913359201|C,-1.992526933,1.243234194,-2.0613603053|C,-1.555783012 1,1.9750332761,-0.9596301745|C,-0.8703036874,1.2860679841,0.0619276134 |H,-0.068277208,-0.6132692019,0.6909775527|H,-1.6029564621,3.058436369 3,-0.9552334698|H,-0.3955706544,1.8524419486,0.8637208119|C,-1.8533983 063,-2.1940682975,-0.507636047|H,-1.3277544331,-2.7139461621,0.2797021 869|H,-2.5556569457,-2.8234437608,-1.0332391679|C,-3.2973821491,-0.749 1269695,-2.6717637441|H,-3.6135541377,-1.7789007465,-2.5749314791|H,-3 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TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 27 14:28:22 2016.