Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9428. 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 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3 \ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOPRODUCToptminPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 1.5897 -0.3578 -0.21623 C 1.10221 0.94289 0.30983 C -0.30422 0.86146 0.84425 C -0.47916 -0.33952 1.71499 C -0.07251 -1.5101 1.19692 C 0.49789 -1.42969 -0.19638 C 2.82229 -0.60251 -0.66105 C 1.80581 2.07847 0.31122 H -0.65445 1.79787 1.31418 H -0.9463 -0.21355 2.68481 H -0.14987 -2.4738 1.67818 H 0.80166 -2.40164 -0.6333 H 3.60966 0.13883 -0.68051 H 2.81199 2.15622 -0.07555 H 3.13825 -1.56442 -1.04115 H 1.4339 3.01285 0.70449 S -1.31978 0.48179 -0.69262 O -2.6845 0.24283 -0.24391 O -0.53349 -0.96668 -1.09902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4853 estimate D2E/DX2 ! ! R2 R(1,6) 1.5302 estimate D2E/DX2 ! ! R3 R(1,7) 1.333 estimate D2E/DX2 ! ! R4 R(2,3) 1.5067 estimate D2E/DX2 ! ! R5 R(2,8) 1.3359 estimate D2E/DX2 ! ! R6 R(3,4) 1.4937 estimate D2E/DX2 ! ! R7 R(3,9) 1.1047 estimate D2E/DX2 ! ! R8 R(3,17) 1.8808 estimate D2E/DX2 ! ! R9 R(4,5) 1.3431 estimate D2E/DX2 ! ! R10 R(4,10) 1.0838 estimate D2E/DX2 ! ! R11 R(5,6) 1.5077 estimate D2E/DX2 ! ! R12 R(5,11) 1.08 estimate D2E/DX2 ! ! R13 R(6,12) 1.1081 estimate D2E/DX2 ! ! R14 R(6,19) 1.4467 estimate D2E/DX2 ! ! R15 R(7,13) 1.0816 estimate D2E/DX2 ! ! R16 R(7,15) 1.0815 estimate D2E/DX2 ! ! R17 R(8,14) 1.0808 estimate D2E/DX2 ! ! R18 R(8,16) 1.0798 estimate D2E/DX2 ! ! R19 R(17,18) 1.4563 estimate D2E/DX2 ! ! R20 R(17,19) 1.6975 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.0031 estimate D2E/DX2 ! ! A2 A(2,1,7) 125.6201 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.3768 estimate D2E/DX2 ! ! A4 A(1,2,3) 112.6218 estimate D2E/DX2 ! ! A5 A(1,2,8) 124.8824 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.4932 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.0716 estimate D2E/DX2 ! ! A8 A(2,3,9) 113.6408 estimate D2E/DX2 ! ! A9 A(2,3,17) 103.0087 estimate D2E/DX2 ! ! A10 A(4,3,9) 113.3556 estimate D2E/DX2 ! ! A11 A(4,3,17) 104.5241 estimate D2E/DX2 ! ! A12 A(9,3,17) 110.3359 estimate D2E/DX2 ! ! A13 A(3,4,5) 116.1313 estimate D2E/DX2 ! ! A14 A(3,4,10) 118.5976 estimate D2E/DX2 ! ! A15 A(5,4,10) 125.2356 estimate D2E/DX2 ! ! A16 A(4,5,6) 115.1199 estimate D2E/DX2 ! ! A17 A(4,5,11) 125.7419 estimate D2E/DX2 ! ! A18 A(6,5,11) 119.1115 estimate D2E/DX2 ! ! A19 A(1,6,5) 108.6204 estimate D2E/DX2 ! ! A20 A(1,6,12) 114.4392 estimate D2E/DX2 ! ! A21 A(1,6,19) 106.0453 estimate D2E/DX2 ! ! A22 A(5,6,12) 114.9182 estimate D2E/DX2 ! ! A23 A(5,6,19) 108.9017 estimate D2E/DX2 ! ! A24 A(12,6,19) 103.3061 estimate D2E/DX2 ! ! A25 A(1,7,13) 123.5918 estimate D2E/DX2 ! ! A26 A(1,7,15) 123.4154 estimate D2E/DX2 ! ! A27 A(13,7,15) 112.9929 estimate D2E/DX2 ! ! A28 A(2,8,14) 123.4443 estimate D2E/DX2 ! ! A29 A(2,8,16) 123.6784 estimate D2E/DX2 ! ! A30 A(14,8,16) 112.8758 estimate D2E/DX2 ! ! A31 A(3,17,18) 106.6993 estimate D2E/DX2 ! ! A32 A(3,17,19) 96.7633 estimate D2E/DX2 ! ! A33 A(18,17,19) 111.5816 estimate D2E/DX2 ! ! A34 A(6,19,17) 116.9981 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 4.9874 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -174.4427 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -174.9899 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 5.58 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -53.3564 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 176.7422 estimate D2E/DX2 ! ! D7 D(2,1,6,19) 63.5541 estimate D2E/DX2 ! ! D8 D(7,1,6,5) 126.6217 estimate D2E/DX2 ! ! D9 D(7,1,6,12) -3.2797 estimate D2E/DX2 ! ! D10 D(7,1,6,19) -116.4677 estimate D2E/DX2 ! ! D11 D(2,1,7,13) 0.2129 estimate D2E/DX2 ! ! D12 D(2,1,7,15) -179.7332 estimate D2E/DX2 ! ! D13 D(6,1,7,13) -179.7621 estimate D2E/DX2 ! ! D14 D(6,1,7,15) 0.2918 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 46.0793 estimate D2E/DX2 ! ! D16 D(1,2,3,9) 175.3086 estimate D2E/DX2 ! ! D17 D(1,2,3,17) -65.3192 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -134.475 estimate D2E/DX2 ! ! D19 D(8,2,3,9) -5.2457 estimate D2E/DX2 ! ! D20 D(8,2,3,17) 114.1265 estimate D2E/DX2 ! ! D21 D(1,2,8,14) -0.0923 estimate D2E/DX2 ! ! D22 D(1,2,8,16) -179.6226 estimate D2E/DX2 ! ! D23 D(3,2,8,14) -179.4686 estimate D2E/DX2 ! ! D24 D(3,2,8,16) 1.0011 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -50.6967 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 131.3556 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9226 estimate D2E/DX2 ! ! D28 D(9,3,4,10) 1.9748 estimate D2E/DX2 ! ! D29 D(17,3,4,5) 59.7301 estimate D2E/DX2 ! ! D30 D(17,3,4,10) -118.2176 estimate D2E/DX2 ! ! D31 D(2,3,17,18) 174.0241 estimate D2E/DX2 ! ! D32 D(2,3,17,19) 59.0448 estimate D2E/DX2 ! ! D33 D(4,3,17,18) 57.854 estimate D2E/DX2 ! ! D34 D(4,3,17,19) -57.1254 estimate D2E/DX2 ! ! D35 D(9,3,17,18) -64.3383 estimate D2E/DX2 ! ! D36 D(9,3,17,19) -179.3177 estimate D2E/DX2 ! ! D37 D(3,4,5,6) -0.1932 estimate D2E/DX2 ! ! D38 D(3,4,5,11) -178.2838 estimate D2E/DX2 ! ! D39 D(10,4,5,6) 177.6006 estimate D2E/DX2 ! ! D40 D(10,4,5,11) -0.49 estimate D2E/DX2 ! ! D41 D(4,5,6,1) 52.2725 estimate D2E/DX2 ! ! D42 D(4,5,6,12) -178.0906 estimate D2E/DX2 ! ! D43 D(4,5,6,19) -62.7933 estimate D2E/DX2 ! ! D44 D(11,5,6,1) -129.5013 estimate D2E/DX2 ! ! D45 D(11,5,6,12) 0.1356 estimate D2E/DX2 ! ! D46 D(11,5,6,19) 115.4329 estimate D2E/DX2 ! ! D47 D(1,6,19,17) -62.9367 estimate D2E/DX2 ! ! D48 D(5,6,19,17) 53.7847 estimate D2E/DX2 ! ! D49 D(12,6,19,17) 176.3734 estimate D2E/DX2 ! ! D50 D(3,17,19,6) 2.9605 estimate D2E/DX2 ! ! D51 D(18,17,19,6) -108.0223 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.589699 -0.357802 -0.216230 2 6 0 1.102205 0.942894 0.309834 3 6 0 -0.304216 0.861462 0.844248 4 6 0 -0.479156 -0.339520 1.714985 5 6 0 -0.072512 -1.510101 1.196918 6 6 0 0.497894 -1.429694 -0.196381 7 6 0 2.822285 -0.602512 -0.661054 8 6 0 1.805806 2.078471 0.311221 9 1 0 -0.654453 1.797874 1.314177 10 1 0 -0.946303 -0.213548 2.684805 11 1 0 -0.149873 -2.473796 1.678175 12 1 0 0.801661 -2.401635 -0.633299 13 1 0 3.609659 0.138832 -0.680507 14 1 0 2.811986 2.156215 -0.075548 15 1 0 3.138253 -1.564415 -1.041149 16 1 0 1.433899 3.012848 0.704490 17 16 0 -1.319782 0.481785 -0.692621 18 8 0 -2.684496 0.242827 -0.243910 19 8 0 -0.533485 -0.966679 -1.099019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485330 0.000000 3 C 2.489605 1.506735 0.000000 4 C 2.830210 2.473810 1.493702 0.000000 5 C 2.467332 2.860780 2.408812 1.343135 0.000000 6 C 1.530158 2.500124 2.641152 2.407577 1.507684 7 C 1.333049 2.507903 3.766187 4.076057 3.557475 8 C 2.502066 1.335886 2.493476 3.610857 4.146129 9 H 3.467752 2.196712 1.104702 2.181703 3.360819 10 H 3.855920 3.342788 2.226111 1.083811 2.158325 11 H 3.330512 3.887651 3.441395 2.159842 1.079954 12 H 2.229844 3.487936 3.748855 3.377462 2.215560 13 H 2.131299 2.813293 4.262099 4.762941 4.449954 14 H 2.798939 2.131670 3.497588 4.501813 4.835429 15 H 2.129419 3.501035 4.614130 4.709808 3.914193 16 H 3.497611 2.133186 2.769303 3.989894 4.792580 17 S 3.065442 2.661496 1.880823 2.679134 3.015568 18 O 4.316279 3.890479 2.689336 3.006646 3.459943 19 O 2.378646 2.882155 2.677863 2.883557 2.403982 6 7 8 9 10 6 C 0.000000 7 C 2.510567 0.000000 8 C 3.778295 3.027576 0.000000 9 H 3.745248 4.663807 2.671616 0.000000 10 H 3.444699 5.054535 4.296668 2.451452 0.000000 11 H 2.241364 4.219884 5.139687 4.316742 2.599293 12 H 1.108080 2.705649 4.687406 4.852711 4.341995 13 H 3.518200 1.081632 2.828358 4.991376 5.675058 14 H 4.269469 2.820195 1.080756 3.751792 5.230685 15 H 2.775478 1.081464 4.107912 5.589022 5.691324 16 H 4.628591 4.106477 1.079831 2.491805 4.471760 17 S 2.684018 4.281754 3.650535 2.490380 3.468426 18 O 3.595440 5.586881 4.882681 2.994475 3.436126 19 O 1.446679 3.403766 4.090721 3.671635 3.880071 11 12 13 14 15 11 H 0.000000 12 H 2.500707 0.000000 13 H 5.150076 3.786958 0.000000 14 H 5.769329 5.012633 2.252130 0.000000 15 H 4.362736 2.515341 1.803701 3.857710 0.000000 16 H 5.793070 5.613023 3.861621 1.800390 5.186850 17 S 3.965453 3.580244 4.941371 4.500667 4.917569 18 O 4.183153 4.392960 6.310136 5.822432 6.148668 19 O 3.182981 2.014599 4.308474 4.689577 3.720524 16 17 18 19 16 H 0.000000 17 S 3.992613 0.000000 18 O 5.053084 1.456326 0.000000 19 O 4.791647 1.697489 2.611698 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 1.522157 -0.432257 -0.184768 2 6 0 1.072809 0.939279 0.166200 3 6 0 -0.335003 0.968494 0.702355 4 6 0 -0.543955 -0.103505 1.721326 5 6 0 -0.171659 -1.342723 1.361120 6 6 0 0.399857 -1.460644 -0.029051 7 6 0 2.746847 -0.768060 -0.590216 8 6 0 1.808921 2.044700 0.022069 9 1 0 -0.657714 1.967747 1.045454 10 1 0 -1.006589 0.160909 2.665095 11 1 0 -0.276490 -2.233011 1.963364 12 1 0 0.675114 -2.489481 -0.334942 13 1 0 3.555295 -0.058477 -0.703491 14 1 0 2.816656 2.042534 -0.368441 15 1 0 3.034630 -1.779908 -0.841035 16 1 0 1.464437 3.032588 0.289358 17 16 0 -1.362189 0.421484 -0.775200 18 8 0 -2.732922 0.282231 -0.303409 19 8 0 -0.618348 -1.089524 -0.987388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6586235 0.9800133 0.8654232 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.876459135786 -0.816848093690 -0.349160359929 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 2.027314526524 1.774979752039 0.314073209794 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 -0.633064704251 1.830187516237 1.327257665399 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 -1.027925363572 -0.195596591918 3.252834515282 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 -0.324387749633 -2.537378224487 2.572143880332 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 0.755619870840 -2.760218082305 -0.054898293270 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 5.190789384945 -1.451423346212 -1.115347067771 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 3.418365542684 3.863922946811 0.041703824051 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -1.242900015218 3.718502523050 1.975621608785 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -1.902177098527 0.304073372560 5.036300586325 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -0.522489448422 -4.219779978790 3.710219820058 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.275780409856 -4.704437804152 -0.632949037253 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.718533556624 -0.110504763928 -1.329405175189 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 5.322708685315 3.859830257036 -0.696253185717 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 5.734619974735 -3.363538922298 -1.589326070843 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 2.767384483750 5.730760902920 0.546806606905 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 S17 Shell 17 SPD 6 bf 41 - 49 -2.574164193782 0.796489931543 -1.464914793033 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 O18 Shell 18 SP 6 bf 50 - 53 -5.164474234312 0.533339725157 -0.573359891960 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 O19 Shell 19 SP 6 bf 54 - 57 -1.168507929131 -2.058902193901 -1.865892946523 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 351.1735041707 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) = -0.340755744191E-01 A.U. after 20 cycles NFock= 19 Conv=0.51D-08 -V/T= 0.9990 ********************************************************************** 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 -- -1.17453 -1.11417 -1.04111 -1.01075 -0.99246 Alpha occ. eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 Alpha occ. eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 Alpha occ. eigenvalues -- -0.54954 -0.53107 -0.52515 -0.50995 -0.48444 Alpha occ. eigenvalues -- -0.47805 -0.47419 -0.45594 -0.43666 -0.41088 Alpha occ. eigenvalues -- -0.40035 -0.38619 -0.36642 -0.32418 Alpha virt. eigenvalues -- -0.01185 -0.00302 0.01391 0.03077 0.04609 Alpha virt. eigenvalues -- 0.05548 0.11175 0.11467 0.12639 0.13104 Alpha virt. eigenvalues -- 0.13531 0.14637 0.18443 0.18830 0.19450 Alpha virt. eigenvalues -- 0.19803 0.20258 0.20493 0.20565 0.20891 Alpha virt. eigenvalues -- 0.21121 0.21373 0.21573 0.21763 0.22618 Alpha virt. eigenvalues -- 0.22677 0.23120 0.26578 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17453 -1.11417 -1.04111 -1.01075 -0.99246 1 1 C 1S 0.15978 -0.29602 -0.21230 -0.32789 -0.26726 2 1PX -0.07394 0.06111 -0.08492 -0.13124 -0.07524 3 1PY 0.00953 0.00177 -0.11560 0.01490 0.17243 4 1PZ 0.01981 -0.01756 -0.01636 0.07226 0.01985 5 2 C 1S 0.18088 -0.25032 -0.39908 -0.10795 0.27550 6 1PX -0.06404 0.00924 -0.05190 -0.14833 -0.02723 7 1PY -0.04654 0.06046 -0.05860 0.01470 0.18062 8 1PZ 0.00804 0.00034 0.00250 0.08048 0.01066 9 3 C 1S 0.28253 -0.14370 -0.20911 0.25280 0.20331 10 1PX -0.01866 -0.09708 -0.08638 -0.03568 0.06491 11 1PY -0.08848 0.05446 -0.02952 -0.08262 0.06794 12 1PZ -0.04776 -0.01793 0.00581 0.09692 -0.06345 13 4 C 1S 0.21951 -0.17935 -0.07509 0.44034 -0.10300 14 1PX 0.02143 -0.05272 -0.02062 0.02707 -0.01954 15 1PY -0.00608 0.03978 -0.05354 -0.04937 0.12517 16 1PZ -0.09981 0.05846 0.01509 -0.05464 -0.00961 17 5 C 1S 0.19161 -0.22655 0.03594 0.32416 -0.27285 18 1PX -0.00324 -0.02584 -0.00741 -0.05074 -0.03429 19 1PY 0.08035 -0.06056 -0.03610 0.13636 -0.00585 20 1PZ -0.06055 0.06893 -0.05414 0.05778 0.03309 21 6 C 1S 0.22293 -0.32550 0.17721 -0.07366 -0.27300 22 1PX -0.05900 0.01535 -0.15950 -0.05567 -0.11696 23 1PY 0.08898 -0.07974 -0.00087 -0.02022 0.02430 24 1PZ 0.00223 0.00286 -0.10441 0.16072 -0.10325 25 7 C 1S 0.04126 -0.13456 -0.18070 -0.36240 -0.29975 26 1PX -0.03466 0.07523 0.04941 0.09950 0.09005 27 1PY 0.00759 -0.01712 -0.05174 -0.03613 0.02254 28 1PZ 0.01044 -0.02418 -0.02794 -0.02632 -0.02988 29 8 C 1S 0.05302 -0.11003 -0.32747 -0.14893 0.31576 30 1PX -0.02904 0.03232 0.06588 -0.01095 -0.08161 31 1PY -0.03301 0.05957 0.10808 0.05634 -0.05358 32 1PZ 0.00513 -0.00531 -0.01398 0.01629 0.01851 33 9 H 1S 0.08841 -0.03339 -0.09819 0.09627 0.10329 34 10 H 1S 0.05914 -0.04582 -0.03111 0.16723 -0.03250 35 11 H 1S 0.04642 -0.06480 0.01656 0.11269 -0.11269 36 12 H 1S 0.05735 -0.10944 0.07013 -0.05403 -0.13484 37 13 H 1S 0.01174 -0.04415 -0.08533 -0.14479 -0.09333 38 14 H 1S 0.01412 -0.03952 -0.12413 -0.08159 0.10205 39 15 H 1S 0.01312 -0.04644 -0.05147 -0.13628 -0.13458 40 16 H 1S 0.01862 -0.03351 -0.11870 -0.04003 0.13767 41 17 S 1S 0.52271 0.27372 0.01970 -0.04630 0.11126 42 1PX -0.08549 -0.28454 0.07520 0.04459 0.16270 43 1PY -0.10366 -0.00013 -0.14313 0.07029 -0.05984 44 1PZ 0.16761 0.05539 -0.05255 0.05976 -0.00708 45 1D 0 -0.02359 -0.02221 -0.00832 0.01760 -0.00130 46 1D+1 -0.01688 -0.03838 -0.00011 0.01601 0.01562 47 1D-1 0.00404 0.00101 -0.00156 0.00089 0.01183 48 1D+2 0.03965 0.04601 -0.02115 -0.00605 -0.02578 49 1D-2 -0.00433 0.01068 -0.02131 0.00779 -0.01261 50 18 O 1S 0.39394 0.49924 -0.10657 -0.10982 -0.21203 51 1PX 0.22908 0.20618 -0.02698 -0.02837 -0.02804 52 1PY 0.00814 0.02395 -0.02746 0.00739 -0.01475 53 1PZ -0.05211 -0.07472 0.00417 0.02892 0.01700 54 19 O 1S 0.30187 -0.20421 0.59745 -0.29142 0.33791 55 1PX 0.00531 -0.12789 0.06178 -0.04110 -0.06259 56 1PY 0.10313 0.02654 0.02429 -0.01403 0.10104 57 1PZ 0.11440 -0.09103 0.11138 -0.01315 -0.01644 6 7 8 9 10 O O O O O Eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 1 1 C 1S -0.12494 -0.10424 0.14074 0.22494 -0.20156 2 1PX -0.15435 0.24781 -0.07961 -0.08616 0.09536 3 1PY 0.01096 0.03765 0.13280 0.22525 0.14057 4 1PZ 0.05703 -0.05543 0.06823 0.05574 0.02506 5 2 C 1S 0.11716 -0.10238 0.10610 0.23384 0.22382 6 1PX 0.14931 0.18709 0.07978 0.05419 -0.16056 7 1PY 0.16491 0.12521 -0.14811 -0.24074 0.06199 8 1PZ -0.02456 -0.02617 -0.08981 -0.00807 0.06815 9 3 C 1S -0.27786 -0.22135 -0.27671 -0.11050 0.12860 10 1PX 0.08635 -0.05786 0.04321 0.16656 0.20559 11 1PY 0.04242 -0.05712 -0.09973 -0.10228 0.13840 12 1PZ -0.00638 0.11466 -0.21207 0.11042 -0.12439 13 4 C 1S -0.10846 0.32095 -0.17592 0.16475 -0.22823 14 1PX 0.03163 -0.02438 0.05210 0.03053 0.09256 15 1PY -0.16084 -0.17194 -0.23570 -0.00100 -0.12162 16 1PZ 0.03267 0.10171 -0.02540 0.06500 -0.08547 17 5 C 1S 0.24803 0.24489 0.21664 -0.10297 0.25125 18 1PX 0.04001 -0.11842 0.02822 -0.04040 0.01314 19 1PY -0.09129 0.10392 -0.04532 0.15794 -0.19300 20 1PZ -0.07243 0.19133 0.01546 0.10688 0.01088 21 6 C 1S 0.29183 -0.28970 -0.08488 -0.18812 -0.09930 22 1PX -0.07920 -0.10294 0.06633 0.00883 -0.18886 23 1PY -0.08096 -0.01529 0.10634 0.16614 -0.10777 24 1PZ 0.05525 0.04109 0.21709 -0.09368 0.13595 25 7 C 1S -0.31139 0.27999 -0.15349 -0.17889 0.19394 26 1PX 0.02461 0.06901 -0.06537 -0.11077 0.22049 27 1PY -0.00452 0.03297 0.06530 0.10576 -0.00353 28 1PZ -0.00521 -0.01197 0.03779 0.04716 -0.05150 29 8 C 1S 0.38117 0.24154 -0.05679 -0.21291 -0.22191 30 1PX -0.01228 0.06675 0.01689 -0.02969 -0.19254 31 1PY -0.01924 0.01886 -0.07954 -0.16617 -0.16778 32 1PZ 0.00508 -0.01461 -0.02971 0.00472 0.05320 33 9 H 1S -0.11403 -0.09549 -0.22366 -0.11314 0.07168 34 10 H 1S -0.06109 0.17733 -0.14114 0.09961 -0.19488 35 11 H 1S 0.12995 0.13042 0.12260 -0.08681 0.21806 36 12 H 1S 0.14673 -0.13529 -0.11756 -0.16164 -0.03249 37 13 H 1S -0.12872 0.17406 -0.07911 -0.10076 0.18508 38 14 H 1S 0.16386 0.15365 -0.01660 -0.12190 -0.21775 39 15 H 1S -0.13569 0.12306 -0.12210 -0.16440 0.14046 40 16 H 1S 0.16889 0.10719 -0.07691 -0.18138 -0.15681 41 17 S 1S -0.20620 -0.03208 0.33603 -0.32245 -0.12938 42 1PX -0.16858 -0.03546 0.10737 -0.10157 -0.00091 43 1PY 0.01830 -0.13370 -0.11966 -0.06575 0.01584 44 1PZ -0.04124 -0.07915 -0.07497 -0.07505 -0.00420 45 1D 0 -0.01030 -0.01021 -0.01494 -0.01354 -0.00674 46 1D+1 -0.02131 -0.01443 0.00243 -0.01785 0.00644 47 1D-1 -0.01588 -0.00026 0.00448 -0.00826 0.00345 48 1D+2 0.02619 -0.01917 -0.02394 0.01467 0.00068 49 1D-2 0.00966 -0.01598 -0.02020 -0.00435 0.00978 50 18 O 1S 0.27988 0.00289 -0.27862 0.32380 0.14259 51 1PX -0.01272 -0.00890 0.08904 -0.11533 -0.08351 52 1PY 0.00491 -0.03309 -0.03330 -0.02637 -0.00356 53 1PZ -0.02166 -0.01507 -0.04762 0.00220 0.01412 54 19 O 1S -0.01906 0.25618 -0.15525 0.18160 0.10794 55 1PX 0.11371 -0.15403 -0.20986 0.02848 -0.07192 56 1PY -0.16432 0.06407 0.29280 -0.04510 -0.08718 57 1PZ 0.08134 -0.06981 -0.04286 -0.06747 -0.00154 11 12 13 14 15 O O O O O Eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 1 1 C 1S -0.14455 0.03848 0.15614 0.07246 -0.02417 2 1PX -0.08717 -0.07219 0.19028 -0.07093 -0.32627 3 1PY 0.15180 -0.24180 0.12799 -0.10722 0.12432 4 1PZ 0.03867 0.07900 -0.00719 -0.14029 0.05215 5 2 C 1S -0.03635 -0.10328 -0.17992 -0.05334 0.01231 6 1PX 0.01648 -0.18619 0.06556 -0.20771 -0.08135 7 1PY -0.11752 0.02601 -0.18730 0.01900 -0.23687 8 1PZ -0.02515 0.15309 -0.04298 -0.07818 -0.08043 9 3 C 1S -0.04723 0.08012 0.19701 -0.00160 0.02573 10 1PX -0.01371 0.17818 -0.24310 0.02540 0.00694 11 1PY -0.29316 -0.01636 0.11532 0.08681 0.05117 12 1PZ -0.04292 0.10261 0.05707 -0.31830 -0.06020 13 4 C 1S -0.01008 -0.06689 -0.14953 -0.06253 -0.01123 14 1PX 0.06777 0.16309 -0.00726 0.01638 -0.09720 15 1PY -0.02703 0.03019 0.05771 -0.32795 0.13631 16 1PZ -0.28446 -0.15452 -0.17361 0.02808 0.26965 17 5 C 1S -0.08102 0.02300 0.14490 0.08115 -0.01923 18 1PX -0.01578 0.14151 0.00222 -0.15283 0.05493 19 1PY 0.25271 0.07590 -0.20193 0.10406 -0.26527 20 1PZ -0.25050 -0.09407 -0.03629 0.27462 0.14068 21 6 C 1S 0.00121 -0.01458 -0.11652 -0.14775 0.06288 22 1PX -0.24594 0.20077 -0.13358 0.00125 0.13953 23 1PY 0.17968 0.15783 0.03244 0.26873 0.03130 24 1PZ 0.04040 0.21668 0.12642 -0.24842 -0.03862 25 7 C 1S 0.10016 0.01935 -0.06199 0.01612 -0.00075 26 1PX 0.29855 -0.03763 -0.20734 -0.11208 0.35826 27 1PY 0.06033 -0.18364 0.28703 -0.10914 0.01783 28 1PZ -0.08135 0.02464 0.11837 -0.05628 -0.13199 29 8 C 1S 0.04700 0.08253 0.02609 0.03017 0.00246 30 1PX 0.16367 -0.00834 0.26601 -0.08247 0.26468 31 1PY 0.03909 0.27437 0.14167 0.23158 0.07271 32 1PZ -0.05935 0.07288 -0.08127 -0.01713 -0.13664 33 9 H 1S -0.19784 0.01934 0.22350 -0.01196 0.03186 34 10 H 1S -0.18739 -0.15977 -0.16311 -0.07775 0.21296 35 11 H 1S -0.25955 -0.06972 0.17034 0.09267 0.19111 36 12 H 1S -0.15762 -0.10547 -0.13059 -0.19590 0.04838 37 13 H 1S 0.22799 -0.08506 -0.01476 -0.09330 0.21631 38 14 H 1S 0.14137 0.01877 0.19654 -0.03297 0.21402 39 15 H 1S 0.07630 0.10419 -0.26473 0.05857 0.08183 40 16 H 1S 0.00131 0.21347 0.03872 0.16953 -0.02911 41 17 S 1S -0.06422 -0.17379 -0.12012 0.01214 0.01958 42 1PX 0.04140 0.05318 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0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.85332 42 1PX 0.00000 0.74006 43 1PY 0.00000 0.00000 0.81342 44 1PZ 0.00000 0.00000 0.00000 1.04204 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.04943 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 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 46 47 48 49 50 46 1D+1 0.09374 47 1D-1 0.00000 0.02413 48 1D+2 0.00000 0.00000 0.08250 49 1D-2 0.00000 0.00000 0.00000 0.11417 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88294 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 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 1PX 1.34706 52 1PY 0.00000 1.68038 53 1PZ 0.00000 0.00000 1.74873 54 19 O 1S 0.00000 0.00000 0.00000 1.87986 55 1PX 0.00000 0.00000 0.00000 0.00000 1.57593 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 1.54740 57 1PZ 0.00000 1.56972 Gross orbital populations: 1 1 1 C 1S 1.11204 2 1PX 0.97907 3 1PY 0.97447 4 1PZ 0.98294 5 2 C 1S 1.08865 6 1PX 0.92476 7 1PY 0.94847 8 1PZ 0.94807 9 3 C 1S 1.13462 10 1PX 1.06509 11 1PY 1.11799 12 1PZ 1.10515 13 4 C 1S 1.11020 14 1PX 0.97543 15 1PY 0.95555 16 1PZ 1.02086 17 5 C 1S 1.12563 18 1PX 1.05472 19 1PY 1.05586 20 1PZ 1.03297 21 6 C 1S 1.09976 22 1PX 0.84700 23 1PY 1.02017 24 1PZ 0.87114 25 7 C 1S 1.12109 26 1PX 1.04333 27 1PY 1.14201 28 1PZ 1.01356 29 8 C 1S 1.12113 30 1PX 1.11269 31 1PY 1.07475 32 1PZ 1.07556 33 9 H 1S 0.81845 34 10 H 1S 0.84567 35 11 H 1S 0.83076 36 12 H 1S 0.85079 37 13 H 1S 0.84069 38 14 H 1S 0.83498 39 15 H 1S 0.84098 40 16 H 1S 0.83813 41 17 S 1S 1.85332 42 1PX 0.74006 43 1PY 0.81342 44 1PZ 1.04204 45 1D 0 0.04943 46 1D+1 0.09374 47 1D-1 0.02413 48 1D+2 0.08250 49 1D-2 0.11417 50 18 O 1S 1.88294 51 1PX 1.34706 52 1PY 1.68038 53 1PZ 1.74873 54 19 O 1S 1.87986 55 1PX 1.57593 56 1PY 1.54740 57 1PZ 1.56972 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.048512 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.909952 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.422857 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.062045 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.269169 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.838075 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 4.319982 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.384126 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818447 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845670 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.830762 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850792 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.840688 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834982 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840985 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838126 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812810 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659111 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572909 Mulliken charges: 1 1 C -0.048512 2 C 0.090048 3 C -0.422857 4 C -0.062045 5 C -0.269169 6 C 0.161925 7 C -0.319982 8 C -0.384126 9 H 0.181553 10 H 0.154330 11 H 0.169238 12 H 0.149208 13 H 0.159312 14 H 0.165018 15 H 0.159015 16 H 0.161874 17 S 1.187190 18 O -0.659111 19 O -0.572909 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048512 2 C 0.090048 3 C -0.241304 4 C 0.092285 5 C -0.099931 6 C 0.311133 7 C -0.001655 8 C -0.057233 17 S 1.187190 18 O -0.659111 19 O -0.572909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6799 Y= 1.0856 Z= 0.5268 Tot= 3.8727 N-N= 3.511735041707D+02 E-N=-6.303172693977D+02 KE=-3.450136861324D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174526 -0.998867 2 O -1.114168 -0.984180 3 O -1.041109 -0.954157 4 O -1.010753 -0.992525 5 O -0.992459 -0.951947 6 O -0.904434 -0.877251 7 O -0.867468 -0.847380 8 O -0.801891 -0.734900 9 O -0.784103 -0.743126 10 O -0.712938 -0.711400 11 O -0.646226 -0.616854 12 O -0.640342 -0.558879 13 O -0.613168 -0.600642 14 O -0.600920 -0.537825 15 O -0.560756 -0.515343 16 O -0.549540 -0.450929 17 O -0.531068 -0.498979 18 O -0.525146 -0.499892 19 O -0.509946 -0.482192 20 O -0.484439 -0.402330 21 O -0.478047 -0.417306 22 O -0.474191 -0.393828 23 O -0.455945 -0.424800 24 O -0.436663 -0.417009 25 O -0.410876 -0.335312 26 O -0.400345 -0.293956 27 O -0.386195 -0.371320 28 O -0.366422 -0.359737 29 O -0.324178 -0.277815 30 V -0.011854 -0.278362 31 V -0.003017 -0.160076 32 V 0.013912 -0.209971 33 V 0.030767 -0.193800 34 V 0.046092 -0.141016 35 V 0.055480 -0.241737 36 V 0.111753 -0.212615 37 V 0.114670 -0.157875 38 V 0.126394 -0.216735 39 V 0.131042 -0.219391 40 V 0.135314 -0.214504 41 V 0.146369 -0.230085 42 V 0.184427 -0.243679 43 V 0.188304 -0.242814 44 V 0.194497 -0.178808 45 V 0.198028 -0.201193 46 V 0.202576 -0.146669 47 V 0.204927 -0.167543 48 V 0.205648 -0.227099 49 V 0.208905 -0.166617 50 V 0.211214 -0.218875 51 V 0.213725 -0.220988 52 V 0.215730 -0.260659 53 V 0.217627 -0.247156 54 V 0.226178 -0.246899 55 V 0.226773 -0.129018 56 V 0.231197 -0.117463 57 V 0.265777 -0.035470 Total kinetic energy from orbitals=-3.450136861324D+01 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 0.000120397 -0.000035406 -0.000029982 2 6 0.000028265 0.000006246 -0.000028715 3 6 -0.000000423 0.000018368 -0.000030360 4 6 0.000004559 0.000003724 -0.000028872 5 6 -0.000027007 0.000024189 -0.000040975 6 6 -0.000001356 0.000035615 -0.000050616 7 6 -0.000065349 -0.000020758 0.000144800 8 6 0.000016081 -0.000009655 -0.000040698 9 1 0.000002756 -0.000000444 -0.000003798 10 1 0.000000496 0.000000653 -0.000002458 11 1 -0.000004085 0.000005077 -0.000006518 12 1 -0.000003411 0.000006085 -0.000004590 13 1 -0.000021666 -0.000018203 0.000017772 14 1 -0.000006636 -0.000003292 0.000000008 15 1 -0.000007395 0.000004467 0.000017411 16 1 0.000003544 -0.000001789 -0.000006562 17 16 -0.000238467 -0.000029099 0.000089029 18 8 0.000183510 -0.000086004 0.000052692 19 8 0.000016189 0.000100224 -0.000047569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238467 RMS 0.000056006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150226 RMS 0.000049925 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00847 0.01180 0.01266 0.01321 0.01773 Eigenvalues --- 0.01958 0.02039 0.02937 0.02937 0.02974 Eigenvalues --- 0.02974 0.04922 0.05117 0.05405 0.06956 Eigenvalues --- 0.08065 0.08120 0.10602 0.11759 0.12436 Eigenvalues --- 0.14138 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18162 0.20701 0.21571 Eigenvalues --- 0.24998 0.25000 0.28036 0.28971 0.29901 Eigenvalues --- 0.31070 0.32000 0.32804 0.33167 0.34150 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.37163 0.51708 0.58137 0.58791 Eigenvalues --- 0.93169 RFO step: Lambda=-1.08056228D-05 EMin= 8.47238384D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00593934 RMS(Int)= 0.00001373 Iteration 2 RMS(Cart)= 0.00002008 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80687 0.00000 0.00000 -0.00020 -0.00020 2.80666 R2 2.89158 -0.00003 0.00000 -0.00045 -0.00045 2.89113 R3 2.51910 -0.00014 0.00000 -0.00024 -0.00024 2.51886 R4 2.84732 0.00006 0.00000 0.00035 0.00035 2.84767 R5 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R6 2.82269 -0.00005 0.00000 -0.00004 -0.00004 2.82265 R7 2.08758 0.00000 0.00000 -0.00001 -0.00001 2.08758 R8 3.55424 -0.00006 0.00000 -0.00045 -0.00045 3.55379 R9 2.53816 -0.00005 0.00000 0.00007 0.00007 2.53823 R10 2.04811 0.00000 0.00000 -0.00001 -0.00001 2.04810 R11 2.84911 -0.00005 0.00000 -0.00003 -0.00003 2.84908 R12 2.04082 -0.00001 0.00000 -0.00002 -0.00002 2.04080 R13 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09395 R14 2.73383 0.00002 0.00000 0.00012 0.00013 2.73395 R15 2.04399 -0.00003 0.00000 -0.00008 -0.00008 2.04391 R16 2.04367 -0.00001 0.00000 -0.00003 -0.00003 2.04364 R17 2.04233 -0.00001 0.00000 -0.00002 -0.00002 2.04231 R18 2.04059 -0.00001 0.00000 -0.00001 -0.00001 2.04057 R19 2.75206 -0.00014 0.00000 -0.00015 -0.00015 2.75191 R20 3.20779 -0.00004 0.00000 -0.00014 -0.00014 3.20765 A1 1.95482 0.00002 0.00000 -0.00035 -0.00036 1.95446 A2 2.19248 0.00002 0.00000 0.00028 0.00029 2.19277 A3 2.13588 -0.00004 0.00000 0.00007 0.00007 2.13595 A4 1.96562 -0.00003 0.00000 0.00001 0.00000 1.96562 A5 2.17961 -0.00004 0.00000 -0.00021 -0.00021 2.17940 A6 2.13791 0.00007 0.00000 0.00023 0.00023 2.13814 A7 1.93856 -0.00002 0.00000 0.00029 0.00029 1.93885 A8 1.98341 0.00001 0.00000 0.00005 0.00005 1.98346 A9 1.79784 0.00010 0.00000 0.00123 0.00123 1.79907 A10 1.97843 0.00000 0.00000 0.00013 0.00013 1.97856 A11 1.82429 -0.00010 0.00000 -0.00165 -0.00165 1.82264 A12 1.92572 0.00000 0.00000 -0.00011 -0.00011 1.92561 A13 2.02687 0.00001 0.00000 -0.00010 -0.00010 2.02677 A14 2.06992 -0.00001 0.00000 0.00000 0.00000 2.06992 A15 2.18577 0.00000 0.00000 0.00002 0.00002 2.18579 A16 2.00922 0.00002 0.00000 0.00001 0.00000 2.00922 A17 2.19461 -0.00001 0.00000 0.00004 0.00004 2.19465 A18 2.07889 -0.00001 0.00000 0.00002 0.00003 2.07891 A19 1.89578 -0.00005 0.00000 -0.00107 -0.00107 1.89471 A20 1.99734 -0.00001 0.00000 -0.00011 -0.00011 1.99723 A21 1.85084 0.00012 0.00000 0.00087 0.00086 1.85170 A22 2.00570 0.00001 0.00000 0.00018 0.00018 2.00588 A23 1.90069 -0.00007 0.00000 0.00016 0.00016 1.90085 A24 1.80303 0.00000 0.00000 0.00015 0.00015 1.80318 A25 2.15708 -0.00001 0.00000 -0.00004 -0.00004 2.15705 A26 2.15400 -0.00001 0.00000 -0.00003 -0.00003 2.15397 A27 1.97210 0.00001 0.00000 0.00007 0.00007 1.97217 A28 2.15451 -0.00001 0.00000 -0.00004 -0.00004 2.15447 A29 2.15860 0.00001 0.00000 0.00005 0.00005 2.15864 A30 1.97006 0.00000 0.00000 0.00000 0.00000 1.97005 A31 1.86225 -0.00009 0.00000 -0.00074 -0.00074 1.86151 A32 1.68884 0.00004 0.00000 -0.00032 -0.00033 1.68851 A33 1.94747 -0.00002 0.00000 -0.00112 -0.00111 1.94635 A34 2.04200 -0.00004 0.00000 0.00016 0.00015 2.04215 D1 0.08705 0.00007 0.00000 0.00787 0.00787 0.09492 D2 -3.04460 0.00005 0.00000 0.00537 0.00537 -3.03923 D3 -3.05415 0.00008 0.00000 0.01014 0.01014 -3.04401 D4 0.09739 0.00006 0.00000 0.00763 0.00763 0.10502 D5 -0.93124 -0.00006 0.00000 -0.00550 -0.00550 -0.93675 D6 3.08473 -0.00002 0.00000 -0.00473 -0.00473 3.08000 D7 1.10923 -0.00010 0.00000 -0.00539 -0.00539 1.10383 D8 2.20997 -0.00007 0.00000 -0.00768 -0.00768 2.20228 D9 -0.05724 -0.00003 0.00000 -0.00691 -0.00691 -0.06415 D10 -2.03275 -0.00010 0.00000 -0.00757 -0.00757 -2.04032 D11 0.00372 0.00001 0.00000 -0.00081 -0.00081 0.00291 D12 -3.13694 -0.00001 0.00000 -0.00161 -0.00161 -3.13854 D13 -3.13744 0.00002 0.00000 0.00168 0.00168 -3.13576 D14 0.00509 -0.00001 0.00000 0.00088 0.00088 0.00597 D15 0.80424 -0.00003 0.00000 -0.00502 -0.00502 0.79921 D16 3.05971 -0.00004 0.00000 -0.00454 -0.00454 3.05517 D17 -1.14004 0.00003 0.00000 -0.00387 -0.00387 -1.14391 D18 -2.34703 -0.00002 0.00000 -0.00259 -0.00259 -2.34962 D19 -0.09156 -0.00002 0.00000 -0.00211 -0.00211 -0.09366 D20 1.99188 0.00005 0.00000 -0.00144 -0.00144 1.99044 D21 -0.00161 0.00001 0.00000 0.00142 0.00142 -0.00019 D22 -3.13501 0.00001 0.00000 0.00125 0.00125 -3.13376 D23 -3.13232 -0.00001 0.00000 -0.00132 -0.00132 -3.13364 D24 0.01747 -0.00001 0.00000 -0.00149 -0.00149 0.01598 D25 -0.88482 -0.00003 0.00000 -0.00165 -0.00165 -0.88647 D26 2.29259 -0.00002 0.00000 0.00073 0.00073 2.29332 D27 3.14024 -0.00003 0.00000 -0.00209 -0.00209 3.13816 D28 0.03447 -0.00002 0.00000 0.00030 0.00030 0.03476 D29 1.04249 0.00003 0.00000 -0.00095 -0.00095 1.04154 D30 -2.06329 0.00004 0.00000 0.00143 0.00143 -2.06186 D31 3.03729 -0.00012 0.00000 -0.00656 -0.00656 3.03073 D32 1.03053 -0.00009 0.00000 -0.00503 -0.00503 1.02549 D33 1.00974 -0.00010 0.00000 -0.00674 -0.00674 1.00301 D34 -0.99703 -0.00007 0.00000 -0.00521 -0.00521 -1.00223 D35 -1.12292 -0.00005 0.00000 -0.00584 -0.00584 -1.12876 D36 -3.12968 -0.00002 0.00000 -0.00431 -0.00432 -3.13400 D37 -0.00337 0.00002 0.00000 0.00413 0.00413 0.00075 D38 -3.11164 0.00000 0.00000 0.00165 0.00165 -3.10999 D39 3.09972 0.00001 0.00000 0.00157 0.00156 3.10128 D40 -0.00855 -0.00001 0.00000 -0.00091 -0.00091 -0.00946 D41 0.91233 0.00002 0.00000 -0.00118 -0.00119 0.91114 D42 -3.10827 -0.00003 0.00000 -0.00213 -0.00213 -3.11039 D43 -1.09595 -0.00006 0.00000 -0.00172 -0.00172 -1.09767 D44 -2.26022 0.00004 0.00000 0.00112 0.00111 -2.25911 D45 0.00237 -0.00001 0.00000 0.00017 0.00017 0.00254 D46 2.01468 -0.00004 0.00000 0.00058 0.00058 2.01527 D47 -1.09845 0.00000 0.00000 -0.00526 -0.00526 -1.10371 D48 0.93872 -0.00003 0.00000 -0.00598 -0.00598 0.93274 D49 3.07830 -0.00005 0.00000 -0.00560 -0.00560 3.07270 D50 0.05167 0.00006 0.00000 0.00779 0.00779 0.05946 D51 -1.88534 0.00015 0.00000 0.00908 0.00908 -1.87627 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.023088 0.001800 NO RMS Displacement 0.005938 0.001200 NO Predicted change in Energy=-5.408845D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.589861 -0.357283 -0.216496 2 6 0 1.101687 0.944131 0.306851 3 6 0 -0.303499 0.862137 0.844939 4 6 0 -0.476848 -0.340178 1.714120 5 6 0 -0.073853 -1.510360 1.192217 6 6 0 0.496437 -1.427250 -0.200955 7 6 0 2.824580 -0.604717 -0.653448 8 6 0 1.804778 2.080017 0.305551 9 1 0 -0.652455 1.797950 1.316999 10 1 0 -0.942121 -0.215690 2.685028 11 1 0 -0.152020 -2.475071 1.671280 12 1 0 0.799179 -2.398369 -0.640386 13 1 0 3.613535 0.134989 -0.668290 14 1 0 2.810350 2.157596 -0.082803 15 1 0 3.141090 -1.567639 -1.030447 16 1 0 1.433016 3.014855 0.697841 17 16 0 -1.324799 0.483347 -0.688052 18 8 0 -2.685521 0.235520 -0.232344 19 8 0 -0.534324 -0.960478 -1.102469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485222 0.000000 3 C 2.489667 1.506920 0.000000 4 C 2.828225 2.474192 1.493682 0.000000 5 C 2.466172 2.861869 2.408751 1.343173 0.000000 6 C 1.529918 2.499528 2.641039 2.407596 1.507669 7 C 1.332922 2.507880 3.765860 4.071214 3.553531 8 C 2.501830 1.335881 2.493793 3.612095 4.148041 9 H 3.467653 2.196911 1.104697 2.181773 3.360843 10 H 3.853547 3.343361 2.226090 1.083807 2.158366 11 H 3.329095 3.889008 3.441329 2.159888 1.079944 12 H 2.229550 3.487273 3.748732 3.377587 2.215667 13 H 2.131128 2.813360 4.261662 4.757404 4.445840 14 H 2.798586 2.131633 3.497853 4.502608 4.837169 15 H 2.129270 3.500931 4.613684 4.704124 3.908884 16 H 3.497417 2.133202 2.769714 3.992073 4.795063 17 S 3.069896 2.662703 1.880584 2.677245 3.012498 18 O 4.316313 3.890476 2.688348 2.999731 3.449388 19 O 2.379276 2.879279 2.677238 2.884658 2.404161 6 7 8 9 10 6 C 0.000000 7 C 2.510291 0.000000 8 C 3.777464 3.027783 0.000000 9 H 3.745137 4.663179 2.672187 0.000000 10 H 3.444738 5.048247 4.298562 2.451562 0.000000 11 H 2.241358 4.214585 5.142285 4.316788 2.599374 12 H 1.108073 2.705478 4.686360 4.852596 4.342188 13 H 3.517854 1.081589 2.828976 4.990539 5.667603 14 H 4.268404 2.820675 1.080746 3.752307 5.232056 15 H 2.775240 1.081446 4.108043 5.588262 5.683760 16 H 4.627884 4.106547 1.079824 2.492669 4.475110 17 S 2.684128 4.289805 3.651144 2.490071 3.465943 18 O 3.590355 5.589682 4.884085 2.995832 3.428424 19 O 1.446746 3.407407 4.086384 3.671063 3.881513 11 12 13 14 15 11 H 0.000000 12 H 2.500892 0.000000 13 H 5.144453 3.786725 0.000000 14 H 5.771831 5.011240 2.253628 0.000000 15 H 4.355150 2.515315 1.803692 3.858081 0.000000 16 H 5.796482 5.612094 3.861943 1.800374 5.186882 17 S 3.961577 3.580201 4.950646 4.502099 4.926251 18 O 4.170098 4.387141 6.314924 5.824203 6.151240 19 O 3.183368 2.014766 4.311995 4.684970 3.725923 16 17 18 19 16 H 0.000000 17 S 3.991838 0.000000 18 O 5.054927 1.456246 0.000000 19 O 4.786941 1.697417 2.610590 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 1.523411 -0.432376 -0.184386 2 6 0 1.073216 0.939302 0.164481 3 6 0 -0.334028 0.968161 0.702664 4 6 0 -0.542856 -0.106287 1.719049 5 6 0 -0.173970 -1.345239 1.354309 6 6 0 0.399183 -1.459309 -0.035492 7 6 0 2.750586 -0.769772 -0.580475 8 6 0 1.809197 2.044698 0.019538 9 1 0 -0.655721 1.966806 1.048466 10 1 0 -1.004766 0.155972 2.663770 11 1 0 -0.280524 -2.237319 1.953574 12 1 0 0.673635 -2.487398 -0.344578 13 1 0 3.560825 -0.061302 -0.687333 14 1 0 2.816795 2.042357 -0.371298 15 1 0 3.039009 -1.782070 -0.828651 16 1 0 1.464717 3.032731 0.286267 17 16 0 -1.365212 0.424210 -0.772927 18 8 0 -2.732816 0.276769 -0.294834 19 8 0 -0.617059 -1.083295 -0.994104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6619883 0.9798694 0.8647316 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 351.2048723816 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOPRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000767 -0.000006 -0.000021 Ang= -0.09 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) = -0.340830299692E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9990 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 -0.000008215 0.000040525 -0.000109952 2 6 -0.000015029 0.000026533 0.000233601 3 6 0.000125565 0.000119413 -0.000091404 4 6 -0.000142452 -0.000107114 -0.000027788 5 6 0.000156482 0.000045319 0.000129256 6 6 -0.000149522 -0.000106535 -0.000101119 7 6 0.000078052 -0.000041776 0.000110369 8 6 -0.000040860 0.000013379 -0.000062909 9 1 0.000044171 0.000005459 0.000004747 10 1 0.000021466 -0.000002353 0.000011658 11 1 -0.000024554 0.000000462 -0.000006597 12 1 -0.000030596 -0.000001659 -0.000018176 13 1 -0.000002190 -0.000001992 -0.000001839 14 1 -0.000009107 0.000000242 -0.000021585 15 1 -0.000001635 0.000005368 -0.000015113 16 1 -0.000000189 0.000000013 -0.000013035 17 16 -0.000058136 -0.000092235 -0.000024652 18 8 -0.000023934 -0.000015656 0.000029857 19 8 0.000080682 0.000112608 -0.000025319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233601 RMS 0.000071668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087664 RMS 0.000028914 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.46D-06 DEPred=-5.41D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-02 DXNew= 5.0454D-01 9.8184D-02 Trust test= 1.38D+00 RLast= 3.27D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00405 0.01176 0.01320 0.01451 0.01778 Eigenvalues --- 0.01972 0.02090 0.02937 0.02943 0.02974 Eigenvalues --- 0.03003 0.04927 0.05116 0.05422 0.07139 Eigenvalues --- 0.08047 0.08221 0.10618 0.11728 0.12417 Eigenvalues --- 0.14081 0.15974 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.18169 0.20772 0.21707 Eigenvalues --- 0.24998 0.25032 0.28140 0.29059 0.30020 Eigenvalues --- 0.31329 0.32308 0.32805 0.33168 0.34249 Eigenvalues --- 0.35538 0.35802 0.35820 0.35903 0.36000 Eigenvalues --- 0.36014 0.37185 0.51683 0.58137 0.59146 Eigenvalues --- 0.93458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.55521923D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61124 -0.61124 Iteration 1 RMS(Cart)= 0.00702070 RMS(Int)= 0.00001515 Iteration 2 RMS(Cart)= 0.00002373 RMS(Int)= 0.00000415 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80666 0.00006 -0.00012 0.00031 0.00019 2.80685 R2 2.89113 0.00008 -0.00028 0.00031 0.00003 2.89115 R3 2.51886 0.00005 -0.00015 0.00018 0.00003 2.51889 R4 2.84767 -0.00009 0.00021 -0.00032 -0.00011 2.84756 R5 2.52445 -0.00001 -0.00001 -0.00004 -0.00004 2.52440 R6 2.82265 0.00008 -0.00002 0.00048 0.00046 2.82311 R7 2.08758 -0.00001 -0.00001 -0.00003 -0.00004 2.08754 R8 3.55379 0.00005 -0.00028 0.00018 -0.00010 3.55369 R9 2.53823 -0.00002 0.00004 0.00001 0.00005 2.53828 R10 2.04810 0.00000 0.00000 0.00001 0.00000 2.04810 R11 2.84908 0.00005 -0.00002 0.00033 0.00031 2.84939 R12 2.04080 0.00000 -0.00001 0.00000 -0.00001 2.04078 R13 2.09395 0.00000 -0.00001 0.00000 0.00000 2.09395 R14 2.73395 -0.00002 0.00008 0.00000 0.00008 2.73403 R15 2.04391 0.00000 -0.00005 0.00001 -0.00004 2.04386 R16 2.04364 0.00000 -0.00002 0.00001 -0.00001 2.04362 R17 2.04231 0.00000 -0.00001 0.00000 -0.00001 2.04230 R18 2.04057 0.00000 -0.00001 -0.00002 -0.00003 2.04054 R19 2.75191 0.00003 -0.00009 0.00009 0.00000 2.75191 R20 3.20765 -0.00004 -0.00008 -0.00022 -0.00030 3.20735 A1 1.95446 0.00000 -0.00022 -0.00025 -0.00049 1.95397 A2 2.19277 0.00000 0.00018 0.00007 0.00025 2.19303 A3 2.13595 0.00000 0.00004 0.00018 0.00022 2.13617 A4 1.96562 0.00000 0.00000 0.00013 0.00011 1.96573 A5 2.17940 0.00000 -0.00013 -0.00005 -0.00017 2.17923 A6 2.13814 0.00001 0.00014 -0.00010 0.00004 2.13818 A7 1.93885 0.00000 0.00018 0.00039 0.00057 1.93942 A8 1.98346 -0.00003 0.00003 -0.00046 -0.00043 1.98303 A9 1.79907 0.00004 0.00075 0.00039 0.00114 1.80021 A10 1.97856 0.00001 0.00008 0.00025 0.00033 1.97889 A11 1.82264 -0.00004 -0.00101 -0.00084 -0.00185 1.82079 A12 1.92561 0.00002 -0.00007 0.00025 0.00019 1.92580 A13 2.02677 0.00000 -0.00006 0.00002 -0.00005 2.02672 A14 2.06992 0.00001 0.00000 0.00008 0.00008 2.07000 A15 2.18579 -0.00001 0.00001 -0.00004 -0.00003 2.18576 A16 2.00922 0.00000 0.00000 -0.00002 -0.00003 2.00919 A17 2.19465 -0.00001 0.00002 -0.00007 -0.00004 2.19460 A18 2.07891 0.00000 0.00002 0.00004 0.00006 2.07897 A19 1.89471 -0.00006 -0.00066 -0.00127 -0.00193 1.89278 A20 1.99723 0.00002 -0.00006 0.00037 0.00031 1.99755 A21 1.85170 0.00001 0.00053 -0.00002 0.00050 1.85221 A22 2.00588 0.00001 0.00011 0.00022 0.00033 2.00621 A23 1.90085 0.00002 0.00010 0.00106 0.00116 1.90201 A24 1.80318 -0.00001 0.00009 -0.00022 -0.00013 1.80306 A25 2.15705 0.00000 -0.00002 0.00000 -0.00002 2.15702 A26 2.15397 0.00000 -0.00002 0.00004 0.00002 2.15399 A27 1.97217 0.00000 0.00004 -0.00004 0.00000 1.97217 A28 2.15447 -0.00001 -0.00003 -0.00008 -0.00010 2.15436 A29 2.15864 0.00001 0.00003 0.00007 0.00010 2.15874 A30 1.97005 0.00000 0.00000 0.00002 0.00002 1.97007 A31 1.86151 0.00000 -0.00045 0.00010 -0.00035 1.86116 A32 1.68851 0.00002 -0.00020 -0.00029 -0.00051 1.68800 A33 1.94635 0.00001 -0.00068 0.00019 -0.00049 1.94586 A34 2.04215 0.00001 0.00009 0.00044 0.00051 2.04266 D1 0.09492 0.00002 0.00481 0.00278 0.00759 0.10251 D2 -3.03923 0.00006 0.00328 0.00668 0.00996 -3.02926 D3 -3.04401 0.00003 0.00620 0.00539 0.01158 -3.03243 D4 0.10502 0.00007 0.00467 0.00929 0.01395 0.11898 D5 -0.93675 -0.00004 -0.00336 -0.00262 -0.00598 -0.94273 D6 3.08000 -0.00002 -0.00289 -0.00211 -0.00501 3.07499 D7 1.10383 -0.00003 -0.00330 -0.00202 -0.00533 1.09851 D8 2.20228 -0.00005 -0.00470 -0.00513 -0.00982 2.19246 D9 -0.06415 -0.00003 -0.00422 -0.00462 -0.00885 -0.07300 D10 -2.04032 -0.00004 -0.00463 -0.00453 -0.00917 -2.04949 D11 0.00291 -0.00001 -0.00049 -0.00161 -0.00211 0.00080 D12 -3.13854 0.00001 -0.00098 -0.00062 -0.00160 -3.14014 D13 -3.13576 0.00000 0.00103 0.00125 0.00228 -3.13348 D14 0.00597 0.00002 0.00054 0.00225 0.00278 0.00875 D15 0.79921 0.00000 -0.00307 -0.00204 -0.00511 0.79411 D16 3.05517 0.00000 -0.00277 -0.00174 -0.00452 3.05066 D17 -1.14391 0.00003 -0.00237 -0.00143 -0.00379 -1.14769 D18 -2.34962 -0.00004 -0.00158 -0.00584 -0.00742 -2.35704 D19 -0.09366 -0.00004 -0.00129 -0.00554 -0.00683 -0.10049 D20 1.99044 -0.00001 -0.00088 -0.00523 -0.00610 1.98434 D21 -0.00019 0.00000 0.00087 -0.00108 -0.00021 -0.00041 D22 -3.13376 -0.00003 0.00076 -0.00266 -0.00189 -3.13565 D23 -3.13364 0.00004 -0.00081 0.00319 0.00239 -3.13125 D24 0.01598 0.00001 -0.00091 0.00161 0.00070 0.01669 D25 -0.88647 -0.00001 -0.00101 0.00139 0.00038 -0.88609 D26 2.29332 -0.00003 0.00045 -0.00023 0.00022 2.29354 D27 3.13816 0.00001 -0.00127 0.00147 0.00020 3.13835 D28 0.03476 -0.00001 0.00018 -0.00015 0.00004 0.03480 D29 1.04154 0.00002 -0.00058 0.00157 0.00099 1.04253 D30 -2.06186 -0.00001 0.00087 -0.00004 0.00083 -2.06103 D31 3.03073 -0.00001 -0.00401 -0.00163 -0.00564 3.02509 D32 1.02549 -0.00003 -0.00308 -0.00175 -0.00483 1.02067 D33 1.00301 -0.00001 -0.00412 -0.00189 -0.00601 0.99700 D34 -1.00223 -0.00003 -0.00318 -0.00201 -0.00519 -1.00742 D35 -1.12876 -0.00001 -0.00357 -0.00182 -0.00539 -1.13415 D36 -3.13400 -0.00003 -0.00264 -0.00194 -0.00458 -3.13857 D37 0.00075 -0.00004 0.00252 -0.00163 0.00089 0.00164 D38 -3.10999 0.00000 0.00101 0.00029 0.00130 -3.10869 D39 3.10128 -0.00002 0.00096 0.00011 0.00106 3.10235 D40 -0.00946 0.00002 -0.00056 0.00203 0.00148 -0.00798 D41 0.91114 0.00003 -0.00072 0.00198 0.00125 0.91239 D42 -3.11039 0.00002 -0.00130 0.00155 0.00026 -3.11014 D43 -1.09767 0.00004 -0.00105 0.00212 0.00108 -1.09659 D44 -2.25911 0.00000 0.00068 0.00019 0.00087 -2.25824 D45 0.00254 -0.00002 0.00011 -0.00024 -0.00013 0.00241 D46 2.01527 0.00000 0.00036 0.00033 0.00069 2.01596 D47 -1.10371 0.00000 -0.00322 -0.00193 -0.00514 -1.10885 D48 0.93274 -0.00005 -0.00365 -0.00290 -0.00655 0.92619 D49 3.07270 -0.00003 -0.00342 -0.00224 -0.00566 3.06704 D50 0.05946 0.00005 0.00476 0.00295 0.00771 0.06717 D51 -1.87627 0.00005 0.00555 0.00292 0.00848 -1.86779 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.028996 0.001800 NO RMS Displacement 0.007019 0.001200 NO Predicted change in Energy=-3.315989D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.590250 -0.357038 -0.216321 2 6 0 1.101684 0.944891 0.305658 3 6 0 -0.302174 0.862470 0.846975 4 6 0 -0.475145 -0.342146 1.713460 5 6 0 -0.074281 -1.511350 1.187670 6 6 0 0.494645 -1.424857 -0.206032 7 6 0 2.827615 -0.607584 -0.643967 8 6 0 1.802664 2.082031 0.298231 9 1 0 -0.649019 1.797588 1.321911 10 1 0 -0.938333 -0.219802 2.685637 11 1 0 -0.153558 -2.477377 1.663871 12 1 0 0.795484 -2.394924 -0.649073 13 1 0 3.618457 0.130165 -0.652946 14 1 0 2.806480 2.160227 -0.094504 15 1 0 3.144460 -1.571192 -1.018908 16 1 0 1.430328 3.017679 0.687996 17 16 0 -1.329025 0.486432 -0.682917 18 8 0 -2.686431 0.231026 -0.221537 19 8 0 -0.535029 -0.952731 -1.106067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485321 0.000000 3 C 2.489793 1.506863 0.000000 4 C 2.826682 2.474825 1.493926 0.000000 5 C 2.464607 2.862509 2.408947 1.343199 0.000000 6 C 1.529932 2.499206 2.641138 2.407738 1.507834 7 C 1.332939 2.508148 3.765574 4.066466 3.548618 8 C 2.501788 1.335857 2.493751 3.614958 4.150471 9 H 3.467405 2.196548 1.104677 2.182202 3.361162 10 H 3.851484 3.344022 2.226362 1.083808 2.158376 11 H 3.327435 3.890026 3.441509 2.159882 1.079936 12 H 2.229777 3.487067 3.748817 3.377863 2.216037 13 H 2.131111 2.813689 4.261148 4.751897 4.440580 14 H 2.798335 2.131548 3.497755 4.505515 4.839755 15 H 2.129292 3.501155 4.613407 4.698716 3.902930 16 H 3.497439 2.133223 2.769795 3.996352 4.798502 17 S 3.074300 2.663797 1.880531 2.675496 3.010749 18 O 4.316926 3.890675 2.687958 2.993748 3.441666 19 O 2.379771 2.876242 2.676481 2.885504 2.405322 6 7 8 9 10 6 C 0.000000 7 C 2.510472 0.000000 8 C 3.776699 3.028579 0.000000 9 H 3.745227 4.662244 2.671999 0.000000 10 H 3.444900 5.041727 4.302466 2.452206 0.000000 11 H 2.241541 4.208282 5.145870 4.317145 2.599331 12 H 1.108071 2.706320 4.685608 4.852682 4.342531 13 H 3.517958 1.081566 2.830481 4.989160 5.659766 14 H 4.267299 2.821903 1.080741 3.752094 5.236158 15 H 2.775554 1.081439 4.108687 5.587361 5.676188 16 H 4.627193 4.107198 1.079810 2.492821 4.481341 17 S 2.684440 4.298378 3.649118 2.490155 3.463894 18 O 3.586285 5.593427 4.883477 2.997898 3.422098 19 O 1.446788 3.411751 4.080030 3.670466 3.882893 11 12 13 14 15 11 H 0.000000 12 H 2.501438 0.000000 13 H 5.137608 3.787515 0.000000 14 H 5.775905 5.010095 2.256616 0.000000 15 H 4.346884 2.516546 1.803668 3.859047 0.000000 16 H 5.801437 5.611333 3.863130 1.800368 5.187438 17 S 3.958952 3.580070 4.960384 4.500025 4.935462 18 O 4.160007 4.382024 6.320436 5.823231 6.154924 19 O 3.184749 2.014704 4.316183 4.677548 3.732122 16 17 18 19 16 H 0.000000 17 S 3.987561 0.000000 18 O 5.053750 1.456247 0.000000 19 O 4.779691 1.697255 2.610020 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 1.525103 -0.431126 -0.184807 2 6 0 1.072907 0.939497 0.166033 3 6 0 -0.333612 0.965492 0.706095 4 6 0 -0.542187 -0.114645 1.716845 5 6 0 -0.173877 -1.351684 1.345006 6 6 0 0.399559 -1.457979 -0.045475 7 6 0 2.755541 -0.768259 -0.570931 8 6 0 1.805953 2.046502 0.018727 9 1 0 -0.654500 1.962476 1.057328 10 1 0 -1.003300 0.142499 2.663361 11 1 0 -0.281374 -2.247185 1.938962 12 1 0 0.673413 -2.484300 -0.360897 13 1 0 3.567057 -0.059998 -0.668873 14 1 0 2.812228 2.046297 -0.375496 15 1 0 3.045467 -1.780016 -0.819531 16 1 0 1.459739 3.033962 0.285274 17 16 0 -1.368237 0.428035 -0.769401 18 8 0 -2.733110 0.271097 -0.286550 19 8 0 -0.614799 -1.074732 -1.003283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647849 0.9797876 0.8640393 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 351.2229994272 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOPRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001851 -0.000014 -0.000440 Ang= -0.22 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) = -0.340868868906E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9990 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 0.000048546 0.000019933 0.000009192 2 6 -0.000073295 -0.000021668 0.000050699 3 6 0.000080796 0.000007583 0.000041235 4 6 -0.000022605 -0.000046166 -0.000018364 5 6 0.000026713 0.000051249 0.000019137 6 6 -0.000106513 -0.000067813 -0.000072719 7 6 -0.000011767 0.000009064 0.000039377 8 6 -0.000052983 0.000048701 -0.000132579 9 1 0.000027369 -0.000014763 0.000029920 10 1 0.000007642 0.000004020 -0.000006715 11 1 0.000011247 0.000002920 0.000000528 12 1 -0.000032714 0.000015510 -0.000003813 13 1 0.000002597 0.000002013 0.000008796 14 1 0.000013790 -0.000007805 0.000019470 15 1 -0.000007158 0.000009899 -0.000015326 16 1 0.000019163 -0.000009708 0.000032660 17 16 0.000073280 -0.000109028 -0.000098493 18 8 -0.000097411 0.000042532 0.000011502 19 8 0.000093303 0.000063526 0.000085493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132579 RMS 0.000048935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100497 RMS 0.000025312 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.86D-06 DEPred=-3.32D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 5.0454D-01 1.1575D-01 Trust test= 1.16D+00 RLast= 3.86D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00296 0.01176 0.01321 0.01558 0.01789 Eigenvalues --- 0.02027 0.02096 0.02938 0.02970 0.03000 Eigenvalues --- 0.03055 0.04936 0.05118 0.05434 0.07321 Eigenvalues --- 0.08084 0.08218 0.10615 0.11806 0.12529 Eigenvalues --- 0.14168 0.15975 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.18126 0.20765 0.21831 Eigenvalues --- 0.25001 0.25069 0.28115 0.29082 0.30084 Eigenvalues --- 0.31336 0.32308 0.32811 0.33168 0.34399 Eigenvalues --- 0.35540 0.35803 0.35819 0.35904 0.36000 Eigenvalues --- 0.36014 0.37383 0.51665 0.58147 0.59148 Eigenvalues --- 0.93679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.95201104D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19738 -0.20259 0.00521 Iteration 1 RMS(Cart)= 0.00275589 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80685 -0.00003 0.00004 -0.00006 -0.00002 2.80683 R2 2.89115 0.00003 0.00001 0.00013 0.00013 2.89129 R3 2.51889 -0.00003 0.00001 -0.00010 -0.00009 2.51880 R4 2.84756 -0.00008 -0.00002 -0.00022 -0.00025 2.84731 R5 2.52440 0.00002 -0.00001 0.00003 0.00003 2.52443 R6 2.82311 0.00000 0.00009 0.00001 0.00010 2.82321 R7 2.08754 -0.00001 -0.00001 -0.00003 -0.00003 2.08750 R8 3.55369 0.00007 -0.00002 0.00015 0.00013 3.55382 R9 2.53828 -0.00003 0.00001 -0.00008 -0.00007 2.53820 R10 2.04810 -0.00001 0.00000 -0.00003 -0.00003 2.04807 R11 2.84939 0.00000 0.00006 -0.00014 -0.00008 2.84931 R12 2.04078 0.00000 0.00000 -0.00001 -0.00002 2.04077 R13 2.09395 -0.00002 0.00000 -0.00008 -0.00008 2.09387 R14 2.73403 -0.00010 0.00002 -0.00022 -0.00021 2.73383 R15 2.04386 0.00000 -0.00001 0.00000 -0.00001 2.04386 R16 2.04362 -0.00001 0.00000 -0.00002 -0.00003 2.04360 R17 2.04230 0.00001 0.00000 0.00001 0.00001 2.04232 R18 2.04054 0.00000 -0.00001 -0.00001 -0.00002 2.04053 R19 2.75191 0.00009 0.00000 0.00008 0.00008 2.75199 R20 3.20735 -0.00005 -0.00006 -0.00017 -0.00023 3.20712 A1 1.95397 -0.00001 -0.00010 -0.00006 -0.00016 1.95380 A2 2.19303 -0.00002 0.00005 -0.00009 -0.00004 2.19298 A3 2.13617 0.00004 0.00004 0.00015 0.00020 2.13637 A4 1.96573 0.00001 0.00002 0.00000 0.00002 1.96574 A5 2.17923 -0.00002 -0.00003 -0.00009 -0.00012 2.17911 A6 2.13818 0.00001 0.00001 0.00008 0.00009 2.13828 A7 1.93942 0.00002 0.00011 0.00036 0.00047 1.93989 A8 1.98303 -0.00002 -0.00008 -0.00004 -0.00013 1.98291 A9 1.80021 -0.00004 0.00022 -0.00065 -0.00043 1.79978 A10 1.97889 0.00000 0.00006 -0.00012 -0.00005 1.97884 A11 1.82079 0.00001 -0.00036 0.00009 -0.00027 1.82052 A12 1.92580 0.00002 0.00004 0.00033 0.00037 1.92617 A13 2.02672 -0.00001 -0.00001 0.00010 0.00009 2.02682 A14 2.07000 0.00000 0.00002 -0.00009 -0.00007 2.06993 A15 2.18576 0.00001 -0.00001 -0.00001 -0.00002 2.18575 A16 2.00919 0.00001 -0.00001 -0.00002 -0.00002 2.00917 A17 2.19460 0.00000 -0.00001 0.00004 0.00003 2.19464 A18 2.07897 -0.00001 0.00001 -0.00001 0.00000 2.07898 A19 1.89278 -0.00002 -0.00037 -0.00044 -0.00082 1.89196 A20 1.99755 0.00002 0.00006 0.00027 0.00033 1.99788 A21 1.85221 -0.00003 0.00009 0.00008 0.00017 1.85238 A22 2.00621 0.00000 0.00006 0.00009 0.00015 2.00637 A23 1.90201 0.00003 0.00023 0.00014 0.00037 1.90238 A24 1.80306 -0.00001 -0.00003 -0.00011 -0.00013 1.80292 A25 2.15702 0.00000 0.00000 -0.00003 -0.00004 2.15699 A26 2.15399 0.00000 0.00000 0.00000 0.00001 2.15400 A27 1.97217 0.00000 0.00000 0.00003 0.00003 1.97220 A28 2.15436 -0.00001 -0.00002 -0.00005 -0.00007 2.15429 A29 2.15874 0.00001 0.00002 0.00005 0.00007 2.15881 A30 1.97007 0.00000 0.00000 -0.00001 -0.00001 1.97006 A31 1.86116 0.00002 -0.00007 0.00019 0.00012 1.86128 A32 1.68800 -0.00003 -0.00010 -0.00020 -0.00030 1.68770 A33 1.94586 0.00004 -0.00009 0.00061 0.00052 1.94638 A34 2.04266 0.00004 0.00010 0.00033 0.00042 2.04308 D1 0.10251 0.00002 0.00146 0.00233 0.00378 0.10629 D2 -3.02926 0.00003 0.00194 0.00292 0.00486 -3.02441 D3 -3.03243 0.00002 0.00223 0.00220 0.00443 -3.02800 D4 0.11898 0.00002 0.00271 0.00279 0.00551 0.12448 D5 -0.94273 -0.00001 -0.00115 -0.00161 -0.00277 -0.94550 D6 3.07499 -0.00001 -0.00096 -0.00157 -0.00253 3.07246 D7 1.09851 0.00000 -0.00102 -0.00163 -0.00265 1.09585 D8 2.19246 0.00000 -0.00190 -0.00149 -0.00339 2.18907 D9 -0.07300 -0.00001 -0.00171 -0.00145 -0.00316 -0.07616 D10 -2.04949 0.00001 -0.00177 -0.00150 -0.00328 -2.05276 D11 0.00080 0.00001 -0.00041 0.00041 0.00000 0.00080 D12 -3.14014 0.00002 -0.00031 0.00059 0.00028 -3.13986 D13 -3.13348 0.00000 0.00044 0.00027 0.00071 -3.13277 D14 0.00875 0.00001 0.00055 0.00045 0.00099 0.00975 D15 0.79411 -0.00002 -0.00098 -0.00182 -0.00280 0.79131 D16 3.05066 -0.00002 -0.00087 -0.00170 -0.00257 3.04809 D17 -1.14769 -0.00002 -0.00073 -0.00173 -0.00246 -1.15016 D18 -2.35704 -0.00002 -0.00145 -0.00240 -0.00385 -2.36089 D19 -0.10049 -0.00002 -0.00134 -0.00228 -0.00362 -0.10411 D20 1.98434 -0.00002 -0.00120 -0.00231 -0.00351 1.98084 D21 -0.00041 -0.00002 -0.00005 -0.00122 -0.00127 -0.00167 D22 -3.13565 0.00003 -0.00038 0.00099 0.00061 -3.13504 D23 -3.13125 -0.00002 0.00048 -0.00057 -0.00009 -3.13134 D24 0.01669 0.00004 0.00015 0.00164 0.00179 0.01848 D25 -0.88609 0.00001 0.00008 0.00028 0.00036 -0.88572 D26 2.29354 0.00000 0.00004 0.00023 0.00027 2.29381 D27 3.13835 0.00001 0.00005 0.00013 0.00018 3.13853 D28 0.03480 0.00001 0.00001 0.00008 0.00008 0.03488 D29 1.04253 -0.00002 0.00020 -0.00027 -0.00007 1.04246 D30 -2.06103 -0.00002 0.00016 -0.00032 -0.00016 -2.06119 D31 3.02509 0.00006 -0.00108 0.00073 -0.00035 3.02474 D32 1.02067 0.00002 -0.00093 0.00010 -0.00082 1.01984 D33 0.99700 0.00004 -0.00115 0.00056 -0.00059 0.99641 D34 -1.00742 0.00001 -0.00100 -0.00007 -0.00106 -1.00849 D35 -1.13415 0.00003 -0.00103 0.00047 -0.00056 -1.13472 D36 -3.13857 -0.00001 -0.00088 -0.00016 -0.00104 -3.13961 D37 0.00164 -0.00001 0.00015 0.00030 0.00045 0.00210 D38 -3.10869 -0.00001 0.00025 -0.00025 0.00000 -3.10869 D39 3.10235 -0.00001 0.00020 0.00035 0.00056 3.10290 D40 -0.00798 0.00000 0.00030 -0.00020 0.00010 -0.00788 D41 0.91239 0.00000 0.00025 0.00007 0.00032 0.91272 D42 -3.11014 0.00001 0.00006 0.00013 0.00019 -3.10995 D43 -1.09659 0.00003 0.00022 0.00014 0.00036 -1.09623 D44 -2.25824 -0.00001 0.00017 0.00058 0.00075 -2.25750 D45 0.00241 0.00001 -0.00003 0.00064 0.00061 0.00302 D46 2.01596 0.00002 0.00013 0.00065 0.00079 2.01674 D47 -1.10885 0.00000 -0.00099 -0.00009 -0.00108 -1.10993 D48 0.92619 -0.00003 -0.00126 -0.00050 -0.00176 0.92443 D49 3.06704 -0.00001 -0.00109 -0.00038 -0.00147 3.06557 D50 0.06717 0.00001 0.00148 0.00046 0.00194 0.06911 D51 -1.86779 -0.00001 0.00163 0.00017 0.00180 -1.86599 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011700 0.001800 NO RMS Displacement 0.002756 0.001200 NO Predicted change in Energy=-5.959922D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.590410 -0.357138 -0.215760 2 6 0 1.101466 0.945055 0.305176 3 6 0 -0.301562 0.862260 0.848223 4 6 0 -0.474344 -0.343353 1.713449 5 6 0 -0.074433 -1.512123 1.186070 6 6 0 0.493978 -1.424228 -0.207709 7 6 0 2.828695 -0.608504 -0.640097 8 6 0 1.801253 2.082919 0.294369 9 1 0 -0.647484 1.796939 1.324651 10 1 0 -0.936622 -0.221881 2.686151 11 1 0 -0.153752 -2.478647 1.661236 12 1 0 0.793907 -2.393828 -0.652288 13 1 0 3.620081 0.128679 -0.646754 14 1 0 2.804567 2.161183 -0.099651 15 1 0 3.145769 -1.572181 -1.014628 16 1 0 1.429061 3.018723 0.683874 17 16 0 -1.329864 0.487945 -0.681204 18 8 0 -2.686856 0.231612 -0.218982 19 8 0 -0.535200 -0.949927 -1.106992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485310 0.000000 3 C 2.489689 1.506733 0.000000 4 C 2.825818 2.475158 1.493979 0.000000 5 C 2.463903 2.862942 2.409030 1.343160 0.000000 6 C 1.530003 2.499119 2.641194 2.407651 1.507792 7 C 1.332890 2.508068 3.765203 4.064424 3.546768 8 C 2.501712 1.335871 2.493711 3.616479 4.151825 9 H 3.467144 2.196330 1.104658 2.182199 3.361173 10 H 3.850360 3.344337 2.226352 1.083793 2.158318 11 H 3.326563 3.890529 3.441584 2.159857 1.079928 12 H 2.230040 3.487043 3.748826 3.377812 2.216073 13 H 2.131042 2.813550 4.260562 4.749494 4.438571 14 H 2.798142 2.131526 3.497671 4.506804 4.840960 15 H 2.129240 3.501076 4.613113 4.696556 3.900818 16 H 3.497401 2.133267 2.769910 3.998316 4.800131 17 S 3.075517 2.663319 1.880602 2.675320 3.010497 18 O 4.317597 3.890390 2.688172 2.993339 3.440862 19 O 2.379897 2.874692 2.676093 2.885571 2.405515 6 7 8 9 10 6 C 0.000000 7 C 2.510630 0.000000 8 C 3.776391 3.028633 0.000000 9 H 3.745262 4.661567 2.671999 0.000000 10 H 3.444805 5.038950 4.304496 2.452125 0.000000 11 H 2.241497 4.205777 5.147645 4.317140 2.599294 12 H 1.108030 2.707007 4.685313 4.852672 4.342494 13 H 3.518068 1.081562 2.830707 4.988150 5.656386 14 H 4.266810 2.822026 1.080747 3.752061 5.237956 15 H 2.775789 1.081426 4.108643 5.586767 5.673182 16 H 4.626999 4.107146 1.079801 2.493069 4.484093 17 S 2.684587 4.300872 3.646859 2.490495 3.463751 18 O 3.586034 5.595036 4.882007 2.998682 3.421808 19 O 1.446679 3.413260 4.076883 3.670255 3.883184 11 12 13 14 15 11 H 0.000000 12 H 2.501529 0.000000 13 H 5.134860 3.788183 0.000000 14 H 5.777577 5.009619 2.257312 0.000000 15 H 4.343820 2.517469 1.803671 3.858965 0.000000 16 H 5.803586 5.611101 3.863094 1.800361 5.187330 17 S 3.958653 3.579924 4.963086 4.497939 4.938278 18 O 4.159007 4.381370 6.322266 5.821788 6.156804 19 O 3.185212 2.014480 4.317589 4.674161 3.734336 16 17 18 19 16 H 0.000000 17 S 3.984965 0.000000 18 O 5.052120 1.456291 0.000000 19 O 4.776579 1.697133 2.610406 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 1.525815 -0.429990 -0.185126 2 6 0 1.072060 0.939640 0.167530 3 6 0 -0.333768 0.963134 0.709138 4 6 0 -0.541493 -0.120515 1.716376 5 6 0 -0.173035 -1.356184 1.340290 6 6 0 0.400282 -1.457597 -0.050559 7 6 0 2.757493 -0.765705 -0.568349 8 6 0 1.803063 2.047891 0.019321 9 1 0 -0.654632 1.958815 1.064012 10 1 0 -1.002115 0.133373 2.663991 11 1 0 -0.279969 -2.253680 1.931315 12 1 0 0.674144 -2.482708 -0.369742 13 1 0 3.568973 -0.056857 -0.662218 14 1 0 2.808917 2.049288 -0.375990 15 1 0 3.048522 -1.776707 -0.818671 16 1 0 1.456138 3.034606 0.287666 17 16 0 -1.369070 0.429840 -0.767485 18 8 0 -2.733522 0.269912 -0.284289 19 8 0 -0.613648 -1.070863 -1.007253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654364 0.9798853 0.8638734 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 351.2296908786 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOPRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001229 -0.000029 -0.000340 Ang= -0.15 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) = -0.340876684029E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9990 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 0.000004860 -0.000001978 -0.000024708 2 6 -0.000023535 0.000002418 0.000012462 3 6 0.000007862 -0.000019428 0.000078317 4 6 -0.000019816 0.000026737 -0.000003047 5 6 0.000016812 -0.000001155 0.000029474 6 6 -0.000036021 -0.000029756 -0.000053490 7 6 0.000017721 -0.000001585 -0.000006087 8 6 0.000003766 0.000009208 0.000002205 9 1 0.000004591 -0.000012902 0.000024734 10 1 -0.000005726 0.000005074 -0.000001446 11 1 0.000003906 -0.000003154 0.000004627 12 1 -0.000003881 0.000008637 -0.000004491 13 1 0.000008473 0.000001520 0.000009114 14 1 -0.000003546 0.000003718 -0.000019025 15 1 0.000000927 0.000001341 -0.000004116 16 1 -0.000001952 0.000000571 -0.000010686 17 16 0.000032267 -0.000074682 -0.000087714 18 8 -0.000033017 0.000039429 0.000000266 19 8 0.000026308 0.000045985 0.000053610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087714 RMS 0.000026502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057176 RMS 0.000016271 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.82D-07 DEPred=-5.96D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.52D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00232 0.01177 0.01324 0.01473 0.01772 Eigenvalues --- 0.01990 0.02113 0.02929 0.02961 0.02999 Eigenvalues --- 0.03464 0.04937 0.05121 0.05350 0.07043 Eigenvalues --- 0.08081 0.08179 0.10612 0.11778 0.12531 Eigenvalues --- 0.14166 0.15970 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.17969 0.21014 0.21552 Eigenvalues --- 0.24945 0.25040 0.28061 0.29033 0.30750 Eigenvalues --- 0.31249 0.32017 0.32808 0.33168 0.34243 Eigenvalues --- 0.35546 0.35804 0.35824 0.35903 0.36007 Eigenvalues --- 0.36014 0.37147 0.51981 0.58138 0.59460 Eigenvalues --- 0.93450 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.16561466D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45502 -0.32776 -0.31953 0.19227 Iteration 1 RMS(Cart)= 0.00201284 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80683 0.00001 0.00005 0.00003 0.00008 2.80691 R2 2.89129 0.00001 0.00015 -0.00003 0.00012 2.89141 R3 2.51880 0.00003 0.00001 -0.00001 0.00000 2.51879 R4 2.84731 0.00000 -0.00019 0.00016 -0.00003 2.84728 R5 2.52443 0.00001 0.00001 0.00003 0.00004 2.52447 R6 2.82321 -0.00002 0.00011 -0.00017 -0.00006 2.82315 R7 2.08750 0.00000 -0.00002 0.00000 -0.00002 2.08748 R8 3.55382 0.00006 0.00014 0.00016 0.00030 3.55412 R9 2.53820 0.00002 -0.00004 0.00004 0.00000 2.53820 R10 2.04807 0.00000 -0.00001 0.00001 0.00000 2.04807 R11 2.84931 0.00004 0.00001 0.00005 0.00006 2.84938 R12 2.04077 0.00000 -0.00001 0.00002 0.00001 2.04078 R13 2.09387 -0.00001 -0.00003 -0.00003 -0.00006 2.09382 R14 2.73383 -0.00004 -0.00011 -0.00006 -0.00017 2.73366 R15 2.04386 0.00001 0.00001 0.00001 0.00002 2.04387 R16 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 R17 2.04232 0.00000 0.00001 0.00001 0.00002 2.04233 R18 2.04053 0.00000 -0.00001 -0.00001 -0.00002 2.04051 R19 2.75199 0.00002 0.00007 -0.00002 0.00005 2.75204 R20 3.20712 -0.00004 -0.00012 -0.00012 -0.00024 3.20688 A1 1.95380 -0.00002 -0.00007 -0.00009 -0.00015 1.95365 A2 2.19298 0.00000 -0.00004 0.00002 -0.00002 2.19297 A3 2.13637 0.00002 0.00011 0.00006 0.00017 2.13654 A4 1.96574 0.00001 0.00002 0.00002 0.00004 1.96579 A5 2.17911 -0.00001 -0.00004 -0.00009 -0.00013 2.17898 A6 2.13828 0.00000 0.00000 0.00007 0.00007 2.13835 A7 1.93989 0.00002 0.00023 0.00024 0.00047 1.94036 A8 1.98291 0.00000 -0.00012 0.00018 0.00006 1.98297 A9 1.79978 -0.00005 -0.00029 -0.00054 -0.00082 1.79896 A10 1.97884 -0.00001 -0.00001 -0.00021 -0.00022 1.97862 A11 1.82052 0.00002 -0.00004 0.00018 0.00014 1.82066 A12 1.92617 0.00001 0.00021 0.00012 0.00033 1.92650 A13 2.02682 -0.00001 0.00005 0.00003 0.00009 2.02690 A14 2.06993 0.00000 -0.00002 -0.00008 -0.00010 2.06982 A15 2.18575 0.00001 -0.00001 0.00004 0.00002 2.18577 A16 2.00917 0.00000 -0.00002 -0.00001 -0.00002 2.00915 A17 2.19464 0.00000 0.00000 0.00001 0.00001 2.19465 A18 2.07898 0.00000 0.00000 0.00001 0.00001 2.07899 A19 1.89196 0.00001 -0.00041 -0.00003 -0.00044 1.89152 A20 1.99788 0.00000 0.00021 -0.00006 0.00015 1.99803 A21 1.85238 -0.00002 -0.00002 0.00009 0.00007 1.85245 A22 2.00637 0.00000 0.00008 0.00007 0.00014 2.00651 A23 1.90238 0.00001 0.00028 -0.00011 0.00017 1.90255 A24 1.80292 0.00000 -0.00010 0.00005 -0.00005 1.80287 A25 2.15699 0.00000 -0.00001 -0.00001 -0.00002 2.15697 A26 2.15400 0.00000 0.00001 0.00000 0.00002 2.15402 A27 1.97220 0.00000 0.00000 0.00000 0.00000 1.97220 A28 2.15429 0.00000 -0.00004 -0.00001 -0.00004 2.15425 A29 2.15881 0.00000 0.00004 0.00002 0.00005 2.15886 A30 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A31 1.86128 0.00000 0.00015 -0.00007 0.00008 1.86136 A32 1.68770 -0.00002 -0.00014 -0.00009 -0.00022 1.68748 A33 1.94638 0.00003 0.00039 0.00032 0.00070 1.94708 A34 2.04308 0.00003 0.00023 0.00017 0.00041 2.04349 D1 0.10629 0.00001 0.00117 0.00103 0.00221 0.10850 D2 -3.02441 0.00002 0.00245 0.00126 0.00370 -3.02070 D3 -3.02800 0.00001 0.00154 0.00120 0.00274 -3.02526 D4 0.12448 0.00002 0.00281 0.00142 0.00424 0.12872 D5 -0.94550 0.00001 -0.00096 -0.00060 -0.00156 -0.94706 D6 3.07246 0.00000 -0.00088 -0.00061 -0.00149 3.07097 D7 1.09585 0.00001 -0.00085 -0.00070 -0.00154 1.09431 D8 2.18907 0.00001 -0.00132 -0.00076 -0.00207 2.18700 D9 -0.07616 0.00000 -0.00123 -0.00077 -0.00201 -0.07816 D10 -2.05276 0.00001 -0.00120 -0.00086 -0.00206 -2.05482 D11 0.00080 0.00001 -0.00011 0.00041 0.00030 0.00110 D12 -3.13986 0.00000 0.00023 -0.00021 0.00003 -3.13984 D13 -3.13277 0.00001 0.00029 0.00059 0.00088 -3.13189 D14 0.00975 0.00000 0.00064 -0.00003 0.00061 0.01036 D15 0.79131 0.00000 -0.00096 -0.00085 -0.00181 0.78950 D16 3.04809 0.00000 -0.00087 -0.00078 -0.00165 3.04644 D17 -1.15016 -0.00001 -0.00086 -0.00088 -0.00174 -1.15190 D18 -2.36089 -0.00001 -0.00220 -0.00107 -0.00327 -2.36416 D19 -0.10411 -0.00001 -0.00211 -0.00100 -0.00311 -0.10721 D20 1.98084 -0.00002 -0.00210 -0.00110 -0.00320 1.97764 D21 -0.00167 0.00001 -0.00088 0.00057 -0.00030 -0.00197 D22 -3.13504 -0.00001 -0.00020 -0.00061 -0.00081 -3.13585 D23 -3.13134 0.00002 0.00052 0.00082 0.00134 -3.13000 D24 0.01848 0.00000 0.00119 -0.00036 0.00083 0.01931 D25 -0.88572 0.00002 0.00053 0.00018 0.00071 -0.88501 D26 2.29381 0.00001 0.00001 0.00053 0.00054 2.29435 D27 3.13853 0.00001 0.00051 -0.00011 0.00040 3.13893 D28 0.03488 0.00001 -0.00002 0.00024 0.00023 0.03511 D29 1.04246 -0.00002 0.00028 -0.00025 0.00003 1.04249 D30 -2.06119 -0.00002 -0.00024 0.00010 -0.00014 -2.06133 D31 3.02474 0.00004 0.00038 0.00062 0.00100 3.02574 D32 1.01984 0.00002 -0.00002 0.00033 0.00031 1.02015 D33 0.99641 0.00003 0.00026 0.00050 0.00076 0.99717 D34 -1.00849 0.00001 -0.00014 0.00021 0.00006 -1.00842 D35 -1.13472 0.00002 0.00018 0.00058 0.00076 -1.13395 D36 -3.13961 0.00000 -0.00022 0.00029 0.00007 -3.13954 D37 0.00210 -0.00001 -0.00047 0.00025 -0.00023 0.00187 D38 -3.10869 0.00000 -0.00015 -0.00007 -0.00023 -3.10891 D39 3.10290 -0.00001 0.00009 -0.00014 -0.00005 3.10285 D40 -0.00788 0.00000 0.00041 -0.00045 -0.00005 -0.00793 D41 0.91272 0.00000 0.00053 -0.00007 0.00046 0.91318 D42 -3.10995 0.00001 0.00053 -0.00013 0.00040 -3.10956 D43 -1.09623 0.00002 0.00063 -0.00010 0.00053 -1.09570 D44 -2.25750 0.00000 0.00024 0.00022 0.00046 -2.25703 D45 0.00302 0.00000 0.00023 0.00017 0.00039 0.00341 D46 2.01674 0.00001 0.00033 0.00019 0.00053 2.01727 D47 -1.10993 -0.00001 -0.00013 0.00018 0.00005 -1.10988 D48 0.92443 -0.00001 -0.00048 0.00014 -0.00035 0.92409 D49 3.06557 0.00000 -0.00031 0.00019 -0.00012 3.06545 D50 0.06911 -0.00001 0.00037 -0.00024 0.00013 0.06924 D51 -1.86599 -0.00001 0.00015 -0.00021 -0.00005 -1.86604 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008586 0.001800 NO RMS Displacement 0.002013 0.001200 NO Predicted change in Energy=-2.893480D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.590600 -0.357300 -0.215284 2 6 0 1.101432 0.944973 0.305366 3 6 0 -0.301101 0.861851 0.849597 4 6 0 -0.474009 -0.344503 1.713709 5 6 0 -0.074382 -1.512910 1.185312 6 6 0 0.493660 -1.423967 -0.208586 7 6 0 2.829445 -0.609076 -0.637732 8 6 0 1.800187 2.083463 0.291831 9 1 0 -0.646507 1.796074 1.327268 10 1 0 -0.936041 -0.223712 2.686610 11 1 0 -0.153680 -2.479804 1.659742 12 1 0 0.793031 -2.393187 -0.654291 13 1 0 3.621242 0.127694 -0.642593 14 1 0 2.802692 2.162092 -0.104194 15 1 0 3.146685 -1.572740 -1.012136 16 1 0 1.427769 3.019533 0.680456 17 16 0 -1.329673 0.489343 -0.680282 18 8 0 -2.686987 0.233878 -0.218448 19 8 0 -0.535292 -0.948197 -1.107211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485354 0.000000 3 C 2.489746 1.506716 0.000000 4 C 2.825560 2.475519 1.493947 0.000000 5 C 2.463589 2.863221 2.409065 1.343160 0.000000 6 C 1.530066 2.499082 2.641280 2.407663 1.507825 7 C 1.332887 2.508093 3.765115 4.063505 3.545788 8 C 2.501683 1.335889 2.493762 3.617834 4.152856 9 H 3.467151 2.196349 1.104648 2.182009 3.361079 10 H 3.850033 3.344764 2.226255 1.083790 2.158329 11 H 3.326147 3.890853 3.441617 2.159869 1.079933 12 H 2.230175 3.487028 3.748877 3.377857 2.216175 13 H 2.131037 2.813541 4.260328 4.748285 4.437393 14 H 2.798007 2.131526 3.497695 4.508277 4.842109 15 H 2.129241 3.501108 4.613081 4.695553 3.899696 16 H 3.497409 2.133304 2.770053 4.000139 4.801497 17 S 3.075877 2.662587 1.880759 2.675566 3.010849 18 O 4.318246 3.890006 2.688405 2.994165 3.442022 19 O 2.379939 2.873731 2.675859 2.885445 2.405619 6 7 8 9 10 6 C 0.000000 7 C 2.510798 0.000000 8 C 3.776174 3.028733 0.000000 9 H 3.745330 4.661353 2.672271 0.000000 10 H 3.444825 5.037721 4.306386 2.451770 0.000000 11 H 2.241538 4.204407 5.148998 4.317007 2.599327 12 H 1.108000 2.707455 4.685073 4.852706 4.342572 13 H 3.518207 1.081571 2.830976 4.987738 5.654724 14 H 4.266421 2.822188 1.080757 3.752336 5.240112 15 H 2.776035 1.081420 4.108675 5.586594 5.671795 16 H 4.626840 4.107203 1.079792 2.493560 4.486746 17 S 2.684733 4.301929 3.644481 2.490887 3.464008 18 O 3.586789 5.596194 4.880172 2.998875 3.422654 19 O 1.446591 3.414215 4.074646 3.670162 3.883112 11 12 13 14 15 11 H 0.000000 12 H 2.501702 0.000000 13 H 5.133208 3.788635 0.000000 14 H 5.779169 5.009183 2.258024 0.000000 15 H 4.342131 2.518110 1.803675 3.858971 0.000000 16 H 5.805402 5.610881 3.863226 1.800359 5.187342 17 S 3.959104 3.579878 4.964249 4.495153 4.939645 18 O 4.160446 4.382003 6.323363 5.819591 6.158371 19 O 3.185511 2.014342 4.318586 4.671411 3.735780 16 17 18 19 16 H 0.000000 17 S 3.982079 0.000000 18 O 5.049665 1.456315 0.000000 19 O 4.774123 1.697007 2.610937 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 1.526371 -0.428699 -0.185609 2 6 0 1.071066 0.939834 0.169486 3 6 0 -0.334314 0.960694 0.712318 4 6 0 -0.541165 -0.126041 1.716358 5 6 0 -0.171779 -1.360354 1.336749 6 6 0 0.401331 -1.457390 -0.054533 7 6 0 2.758927 -0.762648 -0.567542 8 6 0 1.799996 2.049399 0.020732 9 1 0 -0.655646 1.955038 1.070472 10 1 0 -1.001829 0.124844 2.664750 11 1 0 -0.277850 -2.259594 1.925283 12 1 0 0.675643 -2.481341 -0.376931 13 1 0 3.570122 -0.053034 -0.658131 14 1 0 2.805064 2.052695 -0.376587 15 1 0 3.051103 -1.772842 -0.819757 16 1 0 1.451897 3.035400 0.290138 17 16 0 -1.369283 0.431111 -0.766071 18 8 0 -2.733891 0.269722 -0.283729 19 8 0 -0.612681 -1.068184 -1.010003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654123 0.9799934 0.8638252 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 351.2281202880 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOPRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001116 -0.000001 -0.000371 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880389521E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9990 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 -0.000002323 -0.000010228 0.000000095 2 6 -0.000006764 0.000014633 -0.000030875 3 6 0.000003257 -0.000022232 0.000067434 4 6 0.000005481 0.000032345 -0.000014002 5 6 -0.000007165 -0.000015617 0.000002975 6 6 0.000018187 0.000017374 0.000000317 7 6 0.000007075 -0.000005225 0.000007295 8 6 -0.000009248 -0.000007761 -0.000007807 9 1 -0.000000788 -0.000004720 0.000003802 10 1 -0.000008504 -0.000001934 0.000002408 11 1 0.000001944 0.000000603 0.000000802 12 1 0.000007688 0.000001135 -0.000000923 13 1 0.000001347 0.000002140 -0.000002735 14 1 0.000000448 -0.000000789 0.000001318 15 1 -0.000000214 0.000000714 -0.000004890 16 1 0.000000677 -0.000002556 0.000004305 17 16 -0.000010327 -0.000034064 -0.000033978 18 8 0.000028013 0.000019341 -0.000007971 19 8 -0.000028784 0.000016841 0.000012432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067434 RMS 0.000015719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032029 RMS 0.000007789 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.71D-07 DEPred=-2.89D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.07D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00247 0.01061 0.01189 0.01331 0.01756 Eigenvalues --- 0.01975 0.02136 0.02920 0.02959 0.03009 Eigenvalues --- 0.03576 0.04943 0.05122 0.05358 0.06863 Eigenvalues --- 0.08008 0.08243 0.10672 0.11615 0.12301 Eigenvalues --- 0.14083 0.15979 0.15994 0.15998 0.16000 Eigenvalues --- 0.16002 0.16008 0.17899 0.20809 0.21302 Eigenvalues --- 0.24961 0.25044 0.28103 0.28825 0.30711 Eigenvalues --- 0.31336 0.32048 0.32816 0.33167 0.34136 Eigenvalues --- 0.35552 0.35800 0.35822 0.35903 0.36007 Eigenvalues --- 0.36014 0.37521 0.51965 0.58226 0.59398 Eigenvalues --- 0.94189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.84551156D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28503 -0.25311 -0.13411 0.11793 -0.01573 Iteration 1 RMS(Cart)= 0.00036796 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80691 0.00000 0.00000 0.00001 0.00001 2.80693 R2 2.89141 -0.00001 0.00003 -0.00004 -0.00001 2.89139 R3 2.51879 0.00001 -0.00001 0.00003 0.00001 2.51881 R4 2.84728 0.00001 0.00000 0.00000 0.00000 2.84729 R5 2.52447 -0.00001 0.00002 -0.00004 -0.00002 2.52444 R6 2.82315 -0.00003 -0.00006 -0.00004 -0.00010 2.82305 R7 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 R8 3.55412 0.00002 0.00009 0.00008 0.00017 3.55429 R9 2.53820 0.00001 -0.00001 0.00002 0.00001 2.53822 R10 2.04807 0.00001 0.00000 0.00002 0.00002 2.04809 R11 2.84938 0.00001 -0.00002 0.00002 0.00001 2.84938 R12 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R13 2.09382 0.00000 -0.00002 0.00002 0.00000 2.09381 R14 2.73366 0.00001 -0.00006 0.00008 0.00002 2.73368 R15 2.04387 0.00000 0.00001 0.00000 0.00001 2.04388 R16 2.04359 0.00000 0.00000 0.00001 0.00000 2.04359 R17 2.04233 0.00000 0.00001 0.00000 0.00000 2.04234 R18 2.04051 0.00000 0.00000 0.00000 -0.00001 2.04051 R19 2.75204 -0.00003 0.00001 -0.00005 -0.00004 2.75200 R20 3.20688 -0.00003 -0.00005 -0.00005 -0.00010 3.20678 A1 1.95365 -0.00001 0.00000 -0.00003 -0.00003 1.95362 A2 2.19297 0.00000 -0.00003 0.00003 0.00000 2.19297 A3 2.13654 0.00000 0.00003 0.00000 0.00003 2.13657 A4 1.96579 0.00001 0.00000 0.00001 0.00001 1.96580 A5 2.17898 0.00000 -0.00003 0.00001 -0.00001 2.17897 A6 2.13835 0.00000 0.00002 -0.00002 0.00000 2.13835 A7 1.94036 0.00001 0.00010 0.00011 0.00021 1.94056 A8 1.98297 0.00000 0.00006 0.00000 0.00006 1.98303 A9 1.79896 -0.00002 -0.00034 -0.00014 -0.00048 1.79848 A10 1.97862 0.00000 -0.00010 0.00002 -0.00007 1.97855 A11 1.82066 0.00001 0.00019 -0.00001 0.00019 1.82084 A12 1.92650 0.00000 0.00008 -0.00001 0.00007 1.92657 A13 2.02690 0.00000 0.00003 0.00002 0.00005 2.02695 A14 2.06982 0.00000 -0.00004 0.00002 -0.00002 2.06980 A15 2.18577 0.00000 0.00001 -0.00004 -0.00003 2.18574 A16 2.00915 0.00000 0.00000 -0.00004 -0.00004 2.00911 A17 2.19465 0.00000 0.00001 0.00001 0.00002 2.19467 A18 2.07899 0.00000 0.00000 0.00002 0.00002 2.07900 A19 1.89152 0.00001 0.00003 0.00001 0.00004 1.89156 A20 1.99803 -0.00001 0.00002 -0.00008 -0.00006 1.99797 A21 1.85245 0.00000 -0.00001 0.00008 0.00007 1.85252 A22 2.00651 0.00000 0.00001 0.00000 0.00001 2.00652 A23 1.90255 0.00000 -0.00005 -0.00004 -0.00009 1.90246 A24 1.80287 0.00000 0.00000 0.00004 0.00003 1.80290 A25 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A26 2.15402 0.00000 0.00000 0.00001 0.00001 2.15402 A27 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 A28 2.15425 0.00000 0.00000 0.00000 0.00000 2.15425 A29 2.15886 0.00000 0.00001 -0.00002 -0.00001 2.15885 A30 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 A31 1.86136 -0.00001 0.00005 -0.00009 -0.00004 1.86133 A32 1.68748 0.00000 -0.00003 0.00001 -0.00002 1.68746 A33 1.94708 0.00001 0.00025 0.00001 0.00026 1.94734 A34 2.04349 0.00001 0.00008 -0.00001 0.00007 2.04356 D1 0.10850 0.00001 0.00010 0.00019 0.00029 0.10878 D2 -3.02070 0.00000 0.00028 0.00009 0.00036 -3.02034 D3 -3.02526 0.00001 -0.00010 0.00036 0.00026 -3.02501 D4 0.12872 0.00000 0.00008 0.00025 0.00033 0.12905 D5 -0.94706 0.00000 -0.00001 -0.00013 -0.00014 -0.94720 D6 3.07097 0.00000 -0.00007 -0.00007 -0.00014 3.07082 D7 1.09431 0.00000 -0.00006 -0.00013 -0.00019 1.09412 D8 2.18700 0.00000 0.00018 -0.00029 -0.00011 2.18689 D9 -0.07816 0.00000 0.00012 -0.00024 -0.00011 -0.07828 D10 -2.05482 0.00000 0.00013 -0.00029 -0.00016 -2.05498 D11 0.00110 0.00000 0.00029 -0.00029 0.00000 0.00110 D12 -3.13984 0.00000 0.00015 0.00007 0.00022 -3.13962 D13 -3.13189 0.00000 0.00007 -0.00010 -0.00004 -3.13192 D14 0.01036 0.00000 -0.00006 0.00025 0.00019 0.01055 D15 0.78950 -0.00001 -0.00016 -0.00021 -0.00038 0.78912 D16 3.04644 0.00000 -0.00016 -0.00008 -0.00024 3.04620 D17 -1.15190 -0.00001 -0.00025 -0.00018 -0.00043 -1.15232 D18 -2.36416 0.00000 -0.00034 -0.00011 -0.00045 -2.36460 D19 -0.10721 0.00000 -0.00034 0.00002 -0.00031 -0.10753 D20 1.97764 -0.00001 -0.00042 -0.00008 -0.00050 1.97714 D21 -0.00197 0.00000 -0.00008 0.00003 -0.00005 -0.00203 D22 -3.13585 0.00001 0.00000 0.00015 0.00015 -3.13570 D23 -3.13000 0.00000 0.00011 -0.00009 0.00003 -3.12998 D24 0.01931 0.00000 0.00020 0.00003 0.00023 0.01954 D25 -0.88501 0.00001 0.00015 0.00021 0.00035 -0.88466 D26 2.29435 0.00001 0.00015 0.00024 0.00039 2.29474 D27 3.13893 0.00000 0.00007 0.00008 0.00015 3.13908 D28 0.03511 0.00000 0.00007 0.00012 0.00018 0.03529 D29 1.04249 0.00000 -0.00011 0.00009 -0.00002 1.04247 D30 -2.06133 0.00000 -0.00011 0.00013 0.00002 -2.06131 D31 3.02574 0.00001 0.00075 0.00015 0.00090 3.02664 D32 1.02015 0.00001 0.00048 0.00016 0.00063 1.02079 D33 0.99717 0.00001 0.00071 0.00009 0.00079 0.99796 D34 -1.00842 0.00000 0.00043 0.00010 0.00053 -1.00790 D35 -1.13395 0.00001 0.00066 0.00007 0.00073 -1.13322 D36 -3.13954 0.00000 0.00039 0.00008 0.00046 -3.13908 D37 0.00187 0.00000 -0.00008 -0.00015 -0.00022 0.00165 D38 -3.10891 0.00000 -0.00017 0.00005 -0.00013 -3.10904 D39 3.10285 0.00000 -0.00008 -0.00018 -0.00026 3.10259 D40 -0.00793 0.00000 -0.00018 0.00001 -0.00016 -0.00809 D41 0.91318 0.00000 0.00000 0.00011 0.00011 0.91329 D42 -3.10956 0.00000 0.00006 0.00001 0.00007 -3.10949 D43 -1.09570 0.00000 0.00003 0.00003 0.00005 -1.09565 D44 -2.25703 0.00000 0.00008 -0.00007 0.00002 -2.25702 D45 0.00341 0.00000 0.00015 -0.00017 -0.00002 0.00339 D46 2.01727 0.00000 0.00011 -0.00015 -0.00004 2.01723 D47 -1.10988 0.00000 0.00042 0.00016 0.00058 -1.10931 D48 0.92409 0.00001 0.00042 0.00020 0.00062 0.92470 D49 3.06545 0.00001 0.00041 0.00019 0.00060 3.06605 D50 0.06924 -0.00001 -0.00057 -0.00021 -0.00077 0.06847 D51 -1.86604 0.00000 -0.00068 -0.00011 -0.00080 -1.86684 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002356 0.001800 NO RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-4.661327D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.590633 -0.357360 -0.215190 2 6 0 1.101380 0.944919 0.305390 3 6 0 -0.301029 0.861681 0.849926 4 6 0 -0.474027 -0.344739 1.713839 5 6 0 -0.074282 -1.513106 1.185430 6 6 0 0.493714 -1.424037 -0.208482 7 6 0 2.829505 -0.609092 -0.637605 8 6 0 1.799943 2.083507 0.291478 9 1 0 -0.646435 1.795811 1.327766 10 1 0 -0.936264 -0.224058 2.686668 11 1 0 -0.153533 -2.480030 1.659808 12 1 0 0.793133 -2.393203 -0.654270 13 1 0 3.621266 0.127725 -0.642490 14 1 0 2.802346 2.162220 -0.104792 15 1 0 3.146760 -1.572702 -1.012141 16 1 0 1.427525 3.019544 0.680174 17 16 0 -1.329264 0.489584 -0.680390 18 8 0 -2.686908 0.235125 -0.219033 19 8 0 -0.535393 -0.948284 -1.106952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485362 0.000000 3 C 2.489762 1.506719 0.000000 4 C 2.825621 2.475653 1.493895 0.000000 5 C 2.463621 2.863309 2.409064 1.343166 0.000000 6 C 1.530058 2.499055 2.641278 2.407640 1.507828 7 C 1.332895 2.508108 3.765125 4.063557 3.545797 8 C 2.501670 1.335877 2.493754 3.618070 4.153011 9 H 3.467179 2.196390 1.104643 2.181910 3.361034 10 H 3.850164 3.344995 2.226202 1.083800 2.158326 11 H 3.326178 3.890955 3.441612 2.159885 1.079933 12 H 2.230124 3.486979 3.748875 3.377846 2.216185 13 H 2.131047 2.813558 4.260328 4.748361 4.437419 14 H 2.797985 2.131515 3.497689 4.508535 4.842281 15 H 2.129253 3.501126 4.613108 4.695632 3.899741 16 H 3.497393 2.133285 2.770035 4.000346 4.801628 17 S 3.075634 2.662166 1.880848 2.675792 3.011152 18 O 4.318380 3.889724 2.688431 2.994842 3.443057 19 O 2.380004 2.873665 2.675867 2.885289 2.405548 6 7 8 9 10 6 C 0.000000 7 C 2.510818 0.000000 8 C 3.776117 3.028743 0.000000 9 H 3.745320 4.661373 2.672345 0.000000 10 H 3.444805 5.037863 4.306812 2.451630 0.000000 11 H 2.241552 4.204406 5.149200 4.316946 2.599330 12 H 1.107998 2.707423 4.684980 4.852696 4.342565 13 H 3.518226 1.081577 2.831006 4.987754 5.654921 14 H 4.266354 2.822198 1.080758 3.752408 5.240590 15 H 2.776080 1.081421 4.108674 5.586624 5.671959 16 H 4.626784 4.107200 1.079790 2.493633 4.487146 17 S 2.684752 4.301661 3.643770 2.491019 3.464220 18 O 3.587378 5.596313 4.879444 2.998643 3.423259 19 O 1.446599 3.414363 4.074452 3.670182 3.882879 11 12 13 14 15 11 H 0.000000 12 H 2.501734 0.000000 13 H 5.133231 3.788608 0.000000 14 H 5.779405 5.009066 2.258079 0.000000 15 H 4.342175 2.518104 1.803677 3.858957 0.000000 16 H 5.805578 5.610795 3.863232 1.800364 5.187333 17 S 3.959480 3.579904 4.963883 4.494356 4.939421 18 O 4.161742 4.382718 6.323283 5.818819 6.158647 19 O 3.185439 2.014371 4.318719 4.671195 3.735925 16 17 18 19 16 H 0.000000 17 S 3.981422 0.000000 18 O 5.048775 1.456295 0.000000 19 O 4.773942 1.696954 2.611105 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 1.526445 -0.428296 -0.185798 2 6 0 1.070680 0.939923 0.169951 3 6 0 -0.334553 0.960017 0.713197 4 6 0 -0.541118 -0.127376 1.716508 5 6 0 -0.171277 -1.361354 1.336231 6 6 0 0.401732 -1.457390 -0.055165 7 6 0 2.759103 -0.761647 -0.567949 8 6 0 1.799090 2.049831 0.021329 9 1 0 -0.656154 1.954013 1.072056 10 1 0 -1.002003 0.122779 2.664996 11 1 0 -0.277005 -2.260961 1.924266 12 1 0 0.676372 -2.481054 -0.378190 13 1 0 3.570051 -0.051706 -0.658256 14 1 0 2.804033 2.053678 -0.376303 15 1 0 3.051572 -1.771589 -0.820835 16 1 0 1.450719 3.035571 0.291333 17 16 0 -1.369111 0.431232 -0.765879 18 8 0 -2.733944 0.270149 -0.284133 19 8 0 -0.612608 -1.067985 -1.010219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651817 0.9800489 0.8638627 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 351.2264859876 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOPRODUCToptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000252 0.000001 -0.000105 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880979496E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 0.9990 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 -0.000001589 -0.000003743 -0.000004736 2 6 0.000000473 -0.000004676 -0.000006005 3 6 0.000003584 -0.000006576 0.000028376 4 6 0.000005750 0.000017781 -0.000012779 5 6 -0.000010283 -0.000009787 -0.000004555 6 6 0.000018960 0.000011544 0.000011797 7 6 -0.000006133 0.000001868 -0.000003722 8 6 0.000006241 0.000001815 0.000005009 9 1 -0.000000448 -0.000000574 -0.000002524 10 1 -0.000003241 -0.000002486 0.000002381 11 1 0.000000702 0.000002429 -0.000000763 12 1 0.000001468 -0.000000649 -0.000002698 13 1 -0.000000249 -0.000000736 0.000001839 14 1 -0.000000927 0.000001187 -0.000002392 15 1 0.000000803 -0.000000898 0.000003311 16 1 -0.000001415 0.000001911 -0.000000735 17 16 -0.000019532 -0.000014853 -0.000003530 18 8 0.000022884 0.000004452 -0.000007278 19 8 -0.000017051 0.000001991 -0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028376 RMS 0.000008409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024418 RMS 0.000003849 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.90D-08 DEPred=-4.66D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.79D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00240 0.00888 0.01198 0.01333 0.01769 Eigenvalues --- 0.02001 0.02104 0.02918 0.02965 0.03057 Eigenvalues --- 0.03795 0.04963 0.05106 0.05403 0.06867 Eigenvalues --- 0.07889 0.08240 0.10569 0.11799 0.12308 Eigenvalues --- 0.14189 0.15983 0.15997 0.15999 0.16000 Eigenvalues --- 0.16004 0.16008 0.17802 0.20507 0.21314 Eigenvalues --- 0.24975 0.25051 0.28106 0.28680 0.30398 Eigenvalues --- 0.31434 0.32159 0.32817 0.33167 0.33889 Eigenvalues --- 0.35542 0.35805 0.35824 0.35904 0.36010 Eigenvalues --- 0.36031 0.37448 0.51873 0.58406 0.59596 Eigenvalues --- 0.93829 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.05801442D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11384 -0.08257 -0.07360 0.04155 0.00078 Iteration 1 RMS(Cart)= 0.00006856 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R2 2.89139 -0.00001 0.00000 -0.00002 -0.00002 2.89137 R3 2.51881 -0.00001 0.00001 -0.00001 -0.00001 2.51880 R4 2.84729 0.00000 0.00001 -0.00001 0.00000 2.84729 R5 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R6 2.82305 -0.00001 -0.00002 -0.00004 -0.00005 2.82300 R7 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08747 R8 3.55429 0.00001 0.00002 0.00006 0.00008 3.55437 R9 2.53822 0.00000 0.00000 0.00000 0.00001 2.53822 R10 2.04809 0.00000 0.00000 0.00001 0.00001 2.04810 R11 2.84938 0.00000 0.00001 -0.00002 -0.00001 2.84937 R12 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R13 2.09381 0.00000 0.00000 0.00000 0.00001 2.09382 R14 2.73368 0.00001 0.00001 0.00001 0.00002 2.73369 R15 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R16 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R19 2.75200 -0.00002 -0.00001 -0.00002 -0.00003 2.75197 R20 3.20678 -0.00001 -0.00001 -0.00003 -0.00003 3.20674 A1 1.95362 0.00000 0.00000 0.00001 0.00001 1.95364 A2 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A3 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13656 A4 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A5 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A6 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A7 1.94056 0.00000 0.00002 0.00003 0.00005 1.94061 A8 1.98303 0.00000 0.00001 0.00000 0.00001 1.98304 A9 1.79848 0.00000 -0.00006 -0.00003 -0.00009 1.79839 A10 1.97855 0.00000 -0.00001 0.00003 0.00002 1.97856 A11 1.82084 0.00000 0.00004 -0.00004 0.00000 1.82084 A12 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A13 2.02695 0.00000 0.00000 0.00002 0.00002 2.02697 A14 2.06980 0.00000 0.00000 0.00001 0.00001 2.06981 A15 2.18574 0.00000 0.00000 -0.00003 -0.00003 2.18571 A16 2.00911 0.00000 0.00000 -0.00001 -0.00001 2.00910 A17 2.19467 0.00000 0.00000 0.00000 0.00001 2.19468 A18 2.07900 0.00000 0.00000 0.00000 0.00001 2.07901 A19 1.89156 0.00000 0.00003 0.00003 0.00006 1.89162 A20 1.99797 0.00000 -0.00002 0.00000 -0.00002 1.99795 A21 1.85252 0.00000 0.00000 0.00003 0.00003 1.85255 A22 2.00652 0.00000 0.00000 0.00001 0.00001 2.00653 A23 1.90246 0.00000 -0.00002 -0.00005 -0.00007 1.90238 A24 1.80290 0.00000 0.00001 -0.00003 -0.00002 1.80288 A25 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A26 2.15402 0.00000 0.00000 0.00000 0.00000 2.15402 A27 1.97219 0.00000 0.00000 0.00000 0.00000 1.97220 A28 2.15425 0.00000 0.00000 0.00000 0.00001 2.15425 A29 2.15885 0.00000 0.00000 0.00000 0.00000 2.15884 A30 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A31 1.86133 0.00000 -0.00001 0.00000 -0.00001 1.86132 A32 1.68746 0.00000 0.00000 0.00002 0.00002 1.68748 A33 1.94734 0.00000 0.00003 0.00000 0.00003 1.94738 A34 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04354 D1 0.10878 0.00000 -0.00006 0.00005 -0.00001 0.10877 D2 -3.02034 0.00000 -0.00006 0.00007 0.00001 -3.02033 D3 -3.02501 0.00000 -0.00008 0.00014 0.00006 -3.02495 D4 0.12905 0.00000 -0.00007 0.00015 0.00008 0.12913 D5 -0.94720 0.00000 0.00006 0.00001 0.00006 -0.94714 D6 3.07082 0.00000 0.00005 -0.00004 0.00001 3.07084 D7 1.09412 0.00000 0.00005 -0.00002 0.00002 1.09414 D8 2.18689 0.00000 0.00007 -0.00008 0.00000 2.18688 D9 -0.07828 0.00000 0.00007 -0.00012 -0.00005 -0.07833 D10 -2.05498 0.00000 0.00006 -0.00010 -0.00004 -2.05502 D11 0.00110 0.00000 0.00001 0.00001 0.00002 0.00112 D12 -3.13962 0.00000 0.00002 -0.00013 -0.00012 -3.13973 D13 -3.13192 0.00000 -0.00001 0.00010 0.00009 -3.13183 D14 0.01055 0.00000 0.00000 -0.00004 -0.00004 0.01050 D15 0.78912 0.00000 0.00002 -0.00007 -0.00004 0.78908 D16 3.04620 0.00000 0.00003 0.00000 0.00003 3.04623 D17 -1.15232 0.00000 0.00000 -0.00002 -0.00002 -1.15234 D18 -2.36460 0.00000 0.00002 -0.00008 -0.00006 -2.36467 D19 -0.10753 0.00000 0.00003 -0.00001 0.00001 -0.10752 D20 1.97714 0.00000 0.00000 -0.00003 -0.00004 1.97710 D21 -0.00203 0.00000 0.00004 0.00002 0.00005 -0.00197 D22 -3.13570 0.00000 -0.00003 0.00001 -0.00002 -3.13572 D23 -3.12998 0.00000 0.00005 0.00003 0.00008 -3.12990 D24 0.01954 0.00000 -0.00002 0.00003 0.00000 0.01954 D25 -0.88466 0.00000 0.00005 -0.00001 0.00004 -0.88462 D26 2.29474 0.00000 0.00005 0.00006 0.00011 2.29485 D27 3.13908 0.00000 0.00002 -0.00006 -0.00003 3.13904 D28 0.03529 0.00000 0.00002 0.00001 0.00004 0.03533 D29 1.04247 0.00000 0.00000 -0.00005 -0.00005 1.04242 D30 -2.06131 0.00000 0.00000 0.00002 0.00003 -2.06129 D31 3.02664 0.00000 0.00015 0.00003 0.00018 3.02682 D32 1.02079 0.00000 0.00012 0.00002 0.00014 1.02093 D33 0.99796 0.00000 0.00014 0.00002 0.00017 0.99812 D34 -1.00790 0.00000 0.00011 0.00001 0.00012 -1.00777 D35 -1.13322 0.00000 0.00013 0.00001 0.00015 -1.13308 D36 -3.13908 0.00000 0.00010 0.00000 0.00010 -3.13897 D37 0.00165 0.00000 -0.00005 0.00007 0.00002 0.00167 D38 -3.10904 0.00000 -0.00002 0.00001 -0.00001 -3.10905 D39 3.10259 0.00000 -0.00006 0.00000 -0.00006 3.10254 D40 -0.00809 0.00000 -0.00003 -0.00006 -0.00009 -0.00818 D41 0.91329 0.00000 0.00001 -0.00008 -0.00007 0.91322 D42 -3.10949 0.00000 0.00001 -0.00005 -0.00004 -3.10952 D43 -1.09565 -0.00001 0.00001 -0.00011 -0.00010 -1.09575 D44 -2.25702 0.00000 -0.00002 -0.00002 -0.00004 -2.25706 D45 0.00339 0.00000 -0.00002 0.00001 -0.00001 0.00339 D46 2.01723 0.00000 -0.00002 -0.00005 -0.00007 2.01716 D47 -1.10931 0.00000 0.00012 0.00003 0.00015 -1.10916 D48 0.92470 0.00000 0.00014 0.00006 0.00020 0.92490 D49 3.06605 0.00000 0.00013 0.00003 0.00016 3.06621 D50 0.06847 0.00000 -0.00017 -0.00003 -0.00020 0.06827 D51 -1.86684 0.00000 -0.00018 -0.00004 -0.00021 -1.86705 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000386 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-4.986774D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4854 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5301 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3329 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3359 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4939 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1046 -DE/DX = 0.0 ! ! R8 R(3,17) 1.8808 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3432 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0838 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5078 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0799 -DE/DX = 0.0 ! ! R13 R(6,12) 1.108 -DE/DX = 0.0 ! ! R14 R(6,19) 1.4466 -DE/DX = 0.0 ! ! R15 R(7,13) 1.0816 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0814 -DE/DX = 0.0 ! ! R17 R(8,14) 1.0808 -DE/DX = 0.0 ! ! R18 R(8,16) 1.0798 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4563 -DE/DX = 0.0 ! ! R20 R(17,19) 1.697 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9343 -DE/DX = 0.0 ! ! A2 A(2,1,7) 125.6478 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.4163 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.6318 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.8457 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.5185 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.1861 -DE/DX = 0.0 ! ! A8 A(2,3,9) 113.6192 -DE/DX = 0.0 ! ! A9 A(2,3,17) 103.0452 -DE/DX = 0.0 ! ! A10 A(4,3,9) 113.3623 -DE/DX = 0.0 ! ! A11 A(4,3,17) 104.3265 -DE/DX = 0.0 ! ! A12 A(9,3,17) 110.3841 -DE/DX = 0.0 ! ! A13 A(3,4,5) 116.1358 -DE/DX = 0.0 ! ! A14 A(3,4,10) 118.5908 -DE/DX = 0.0 ! ! A15 A(5,4,10) 125.2338 -DE/DX = 0.0 ! ! A16 A(4,5,6) 115.1134 -DE/DX = 0.0 ! ! A17 A(4,5,11) 125.7454 -DE/DX = 0.0 ! ! A18 A(6,5,11) 119.1182 -DE/DX = 0.0 ! ! A19 A(1,6,5) 108.3785 -DE/DX = 0.0 ! ! A20 A(1,6,12) 114.475 -DE/DX = 0.0 ! ! A21 A(1,6,19) 106.1416 -DE/DX = 0.0 ! ! A22 A(5,6,12) 114.9652 -DE/DX = 0.0 ! ! A23 A(5,6,19) 109.0027 -DE/DX = 0.0 ! ! A24 A(12,6,19) 103.2986 -DE/DX = 0.0 ! ! A25 A(1,7,13) 123.5851 -DE/DX = 0.0 ! ! A26 A(1,7,15) 123.4164 -DE/DX = 0.0 ! ! A27 A(13,7,15) 112.9984 -DE/DX = 0.0 ! ! A28 A(2,8,14) 123.4292 -DE/DX = 0.0 ! ! A29 A(2,8,16) 123.6929 -DE/DX = 0.0 ! ! A30 A(14,8,16) 112.8765 -DE/DX = 0.0 ! ! A31 A(3,17,18) 106.6462 -DE/DX = 0.0 ! ! A32 A(3,17,19) 96.6843 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.5745 -DE/DX = 0.0 ! ! A34 A(6,19,17) 117.0874 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 6.2329 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -173.0528 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -173.3202 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 7.3941 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -54.2705 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 175.9453 -DE/DX = 0.0 ! ! D7 D(2,1,6,19) 62.6885 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 125.2993 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -4.4849 -DE/DX = 0.0 ! ! D10 D(7,1,6,19) -117.7417 -DE/DX = 0.0 ! ! D11 D(2,1,7,13) 0.0629 -DE/DX = 0.0 ! ! D12 D(2,1,7,15) -179.8868 -DE/DX = 0.0 ! ! D13 D(6,1,7,13) -179.446 -DE/DX = 0.0 ! ! D14 D(6,1,7,15) 0.6043 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 45.2133 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 174.5343 -DE/DX = 0.0 ! ! D17 D(1,2,3,17) -66.0233 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -135.4819 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -6.1609 -DE/DX = 0.0 ! ! D20 D(8,2,3,17) 113.2815 -DE/DX = 0.0 ! ! D21 D(1,2,8,14) -0.1163 -DE/DX = 0.0 ! ! D22 D(1,2,8,16) -179.6625 -DE/DX = 0.0 ! ! D23 D(3,2,8,14) -179.3344 -DE/DX = 0.0 ! ! D24 D(3,2,8,16) 1.1194 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -50.6873 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 131.4791 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.8558 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 2.0222 -DE/DX = 0.0 ! ! D29 D(17,3,4,5) 59.729 -DE/DX = 0.0 ! ! D30 D(17,3,4,10) -118.1046 -DE/DX = 0.0 ! ! D31 D(2,3,17,18) 173.4138 -DE/DX = 0.0 ! ! D32 D(2,3,17,19) 58.4868 -DE/DX = 0.0 ! ! D33 D(4,3,17,18) 57.1788 -DE/DX = 0.0 ! ! D34 D(4,3,17,19) -57.7482 -DE/DX = 0.0 ! ! D35 D(9,3,17,18) -64.9288 -DE/DX = 0.0 ! ! D36 D(9,3,17,19) -179.8558 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 0.0943 -DE/DX = 0.0 ! ! D38 D(3,4,5,11) -178.1348 -DE/DX = 0.0 ! ! D39 D(10,4,5,6) 177.7654 -DE/DX = 0.0 ! ! D40 D(10,4,5,11) -0.4637 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 52.3277 -DE/DX = 0.0 ! ! D42 D(4,5,6,12) -178.1604 -DE/DX = 0.0 ! ! D43 D(4,5,6,19) -62.7759 -DE/DX = 0.0 ! ! D44 D(11,5,6,1) -129.3175 -DE/DX = 0.0 ! ! D45 D(11,5,6,12) 0.1944 -DE/DX = 0.0 ! ! D46 D(11,5,6,19) 115.5789 -DE/DX = 0.0 ! ! D47 D(1,6,19,17) -63.5585 -DE/DX = 0.0 ! ! D48 D(5,6,19,17) 52.9815 -DE/DX = 0.0 ! ! D49 D(12,6,19,17) 175.6715 -DE/DX = 0.0 ! ! D50 D(3,17,19,6) 3.9229 -DE/DX = 0.0 ! ! D51 D(18,17,19,6) -106.9621 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.590633 -0.357360 -0.215190 2 6 0 1.101380 0.944919 0.305390 3 6 0 -0.301029 0.861681 0.849926 4 6 0 -0.474027 -0.344739 1.713839 5 6 0 -0.074282 -1.513106 1.185430 6 6 0 0.493714 -1.424037 -0.208482 7 6 0 2.829505 -0.609092 -0.637605 8 6 0 1.799943 2.083507 0.291478 9 1 0 -0.646435 1.795811 1.327766 10 1 0 -0.936264 -0.224058 2.686668 11 1 0 -0.153533 -2.480030 1.659808 12 1 0 0.793133 -2.393203 -0.654270 13 1 0 3.621266 0.127725 -0.642490 14 1 0 2.802346 2.162220 -0.104792 15 1 0 3.146760 -1.572702 -1.012141 16 1 0 1.427525 3.019544 0.680174 17 16 0 -1.329264 0.489584 -0.680390 18 8 0 -2.686908 0.235125 -0.219033 19 8 0 -0.535393 -0.948284 -1.106952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485362 0.000000 3 C 2.489762 1.506719 0.000000 4 C 2.825621 2.475653 1.493895 0.000000 5 C 2.463621 2.863309 2.409064 1.343166 0.000000 6 C 1.530058 2.499055 2.641278 2.407640 1.507828 7 C 1.332895 2.508108 3.765125 4.063557 3.545797 8 C 2.501670 1.335877 2.493754 3.618070 4.153011 9 H 3.467179 2.196390 1.104643 2.181910 3.361034 10 H 3.850164 3.344995 2.226202 1.083800 2.158326 11 H 3.326178 3.890955 3.441612 2.159885 1.079933 12 H 2.230124 3.486979 3.748875 3.377846 2.216185 13 H 2.131047 2.813558 4.260328 4.748361 4.437419 14 H 2.797985 2.131515 3.497689 4.508535 4.842281 15 H 2.129253 3.501126 4.613108 4.695632 3.899741 16 H 3.497393 2.133285 2.770035 4.000346 4.801628 17 S 3.075634 2.662166 1.880848 2.675792 3.011152 18 O 4.318380 3.889724 2.688431 2.994842 3.443057 19 O 2.380004 2.873665 2.675867 2.885289 2.405548 6 7 8 9 10 6 C 0.000000 7 C 2.510818 0.000000 8 C 3.776117 3.028743 0.000000 9 H 3.745320 4.661373 2.672345 0.000000 10 H 3.444805 5.037863 4.306812 2.451630 0.000000 11 H 2.241552 4.204406 5.149200 4.316946 2.599330 12 H 1.107998 2.707423 4.684980 4.852696 4.342565 13 H 3.518226 1.081577 2.831006 4.987754 5.654921 14 H 4.266354 2.822198 1.080758 3.752408 5.240590 15 H 2.776080 1.081421 4.108674 5.586624 5.671959 16 H 4.626784 4.107200 1.079790 2.493633 4.487146 17 S 2.684752 4.301661 3.643770 2.491019 3.464220 18 O 3.587378 5.596313 4.879444 2.998643 3.423259 19 O 1.446599 3.414363 4.074452 3.670182 3.882879 11 12 13 14 15 11 H 0.000000 12 H 2.501734 0.000000 13 H 5.133231 3.788608 0.000000 14 H 5.779405 5.009066 2.258079 0.000000 15 H 4.342175 2.518104 1.803677 3.858957 0.000000 16 H 5.805578 5.610795 3.863232 1.800364 5.187333 17 S 3.959480 3.579904 4.963883 4.494356 4.939421 18 O 4.161742 4.382718 6.323283 5.818819 6.158647 19 O 3.185439 2.014371 4.318719 4.671195 3.735925 16 17 18 19 16 H 0.000000 17 S 3.981422 0.000000 18 O 5.048775 1.456295 0.000000 19 O 4.773942 1.696954 2.611105 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 1.526445 -0.428296 -0.185798 2 6 0 1.070680 0.939923 0.169951 3 6 0 -0.334553 0.960017 0.713197 4 6 0 -0.541118 -0.127376 1.716508 5 6 0 -0.171277 -1.361354 1.336231 6 6 0 0.401732 -1.457390 -0.055165 7 6 0 2.759103 -0.761647 -0.567949 8 6 0 1.799090 2.049831 0.021329 9 1 0 -0.656154 1.954013 1.072056 10 1 0 -1.002003 0.122779 2.664996 11 1 0 -0.277005 -2.260961 1.924266 12 1 0 0.676372 -2.481054 -0.378190 13 1 0 3.570051 -0.051706 -0.658256 14 1 0 2.804033 2.053678 -0.376303 15 1 0 3.051572 -1.771589 -0.820835 16 1 0 1.450719 3.035571 0.291333 17 16 0 -1.369111 0.431232 -0.765879 18 8 0 -2.733944 0.270149 -0.284133 19 8 0 -0.612608 -1.067985 -1.010219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651817 0.9800489 0.8638627 ********************************************************************** 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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 1 1 C 1S 0.15921 -0.29671 -0.21364 -0.32525 -0.26884 2 1PX -0.07403 0.06128 -0.08509 -0.13130 -0.07639 3 1PY 0.00923 0.00194 -0.11432 0.01265 0.17314 4 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02000 5 2 C 1S 0.18040 -0.25088 -0.39757 -0.11033 0.27666 6 1PX -0.06385 0.00892 -0.05182 -0.14817 -0.02925 7 1PY -0.04677 0.06064 -0.05814 0.01208 0.18085 8 1PZ 0.00785 0.00086 0.00244 0.08057 0.01137 9 3 C 1S 0.28231 -0.14383 -0.20817 0.25189 0.20642 10 1PX -0.01906 -0.09729 -0.08572 -0.03626 0.06454 11 1PY -0.08809 0.05442 -0.02947 -0.08458 0.06841 12 1PZ -0.04886 -0.01657 0.00569 0.09621 -0.06262 13 4 C 1S 0.21975 -0.17915 -0.07511 0.44145 -0.09917 14 1PX 0.02100 -0.05278 -0.02047 0.02673 -0.01939 15 1PY -0.00467 0.03895 -0.05324 -0.04921 0.12495 16 1PZ -0.10013 0.05906 0.01432 -0.05544 -0.00808 17 5 C 1S 0.19182 -0.22663 0.03509 0.32564 -0.27034 18 1PX -0.00322 -0.02632 -0.00756 -0.05053 -0.03510 19 1PY 0.08143 -0.06161 -0.03510 0.13572 -0.00523 20 1PZ -0.05929 0.06793 -0.05443 0.06005 0.03379 21 6 C 1S 0.22272 -0.32568 0.17612 -0.07226 -0.27410 22 1PX -0.05909 0.01478 -0.15980 -0.05484 -0.11657 23 1PY 0.08890 -0.08000 0.00114 -0.02285 0.02591 24 1PZ 0.00387 0.00122 -0.10524 0.16043 -0.10202 25 7 C 1S 0.04093 -0.13488 -0.18221 -0.35923 -0.30150 26 1PX -0.03465 0.07585 0.05063 0.09909 0.09131 27 1PY 0.00746 -0.01701 -0.05137 -0.03617 0.02266 28 1PZ 0.00994 -0.02300 -0.02730 -0.02400 -0.02802 29 8 C 1S 0.05280 -0.11033 -0.32605 -0.15180 0.31600 30 1PX -0.02878 0.03201 0.06469 -0.01052 -0.08161 31 1PY -0.03308 0.05993 0.10816 0.05682 -0.05425 32 1PZ 0.00519 -0.00542 -0.01445 0.01592 0.01914 33 9 H 1S 0.08822 -0.03354 -0.09779 0.09582 0.10454 34 10 H 1S 0.05921 -0.04573 -0.03109 0.16770 -0.03098 35 11 H 1S 0.04646 -0.06482 0.01620 0.11330 -0.11173 36 12 H 1S 0.05725 -0.10946 0.06966 -0.05328 -0.13528 37 13 H 1S 0.01162 -0.04425 -0.08567 -0.14375 -0.09396 38 14 H 1S 0.01404 -0.03964 -0.12365 -0.08246 0.10196 39 15 H 1S 0.01300 -0.04653 -0.05218 -0.13492 -0.13525 40 16 H 1S 0.01854 -0.03358 -0.11813 -0.04128 0.13780 41 17 S 1S 0.52269 0.27362 0.01954 -0.04698 0.11103 42 1PX -0.08337 -0.28343 0.07701 0.04394 0.16378 43 1PY -0.10777 -0.00364 -0.14173 0.07034 -0.05687 44 1PZ 0.16693 0.05746 -0.05581 0.06087 -0.00884 45 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00102 46 1D+1 -0.01771 -0.03897 -0.00027 0.01642 0.01567 47 1D-1 0.00383 0.00044 -0.00074 0.00051 0.01259 48 1D+2 0.03955 0.04547 -0.02102 -0.00596 -0.02506 49 1D-2 -0.00323 0.01223 -0.02175 0.00748 -0.01317 50 18 O 1S 0.39404 0.49877 -0.10820 -0.10960 -0.21250 51 1PX 0.22868 0.20497 -0.02712 -0.02811 -0.02795 52 1PY 0.01127 0.02737 -0.02795 0.00669 -0.01512 53 1PZ -0.05399 -0.07619 0.00413 0.02952 0.01724 54 19 O 1S 0.30180 -0.20407 0.59898 -0.29475 0.33258 55 1PX 0.00402 -0.12759 0.06046 -0.04014 -0.06341 56 1PY 0.10049 0.02792 0.02208 -0.01398 0.10100 57 1PZ 0.11697 -0.09064 0.11236 -0.01401 -0.01495 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 C 1S -0.12499 -0.10442 0.13871 0.22596 -0.20157 2 1PX -0.15767 0.24772 -0.08041 -0.08796 0.09505 3 1PY 0.01068 0.03840 0.12877 0.22684 0.13853 4 1PZ 0.05335 -0.05070 0.06762 0.05687 0.02937 5 2 C 1S 0.11744 -0.10163 0.10410 0.23470 0.22379 6 1PX 0.14670 0.18740 0.07824 0.05657 -0.16082 7 1PY 0.16510 0.12673 -0.14462 -0.24241 0.06175 8 1PZ -0.02592 -0.02685 -0.09043 -0.00997 0.07154 9 3 C 1S -0.27641 -0.22369 -0.27462 -0.11328 0.12885 10 1PX 0.08633 -0.05706 0.04161 0.16736 0.20625 11 1PY 0.04263 -0.05868 -0.09531 -0.10488 0.14104 12 1PZ -0.00690 0.11278 -0.21484 0.10646 -0.12243 13 4 C 1S -0.10872 0.31954 -0.17901 0.16358 -0.22790 14 1PX 0.03159 -0.02414 0.05198 0.03121 0.09242 15 1PY -0.16086 -0.17518 -0.23447 -0.00460 -0.12047 16 1PZ 0.02983 0.09919 -0.03039 0.06473 -0.08703 17 5 C 1S 0.24732 0.24702 0.21679 -0.10061 0.25162 18 1PX 0.04012 -0.11783 0.02916 -0.04022 0.01297 19 1PY -0.09005 0.10016 -0.04761 0.15608 -0.19328 20 1PZ -0.07409 0.19262 0.01257 0.11008 0.00825 21 6 C 1S 0.29279 -0.28844 -0.08205 -0.18978 -0.09896 22 1PX -0.07887 -0.10307 0.06627 0.00961 -0.18830 23 1PY -0.08122 -0.01624 0.10076 0.16921 -0.10952 24 1PZ 0.05293 0.04191 0.22029 -0.08914 0.13363 25 7 C 1S -0.31401 0.27795 -0.15250 -0.18027 0.19338 26 1PX 0.02444 0.06895 -0.06561 -0.11171 0.22108 27 1PY -0.00471 0.03311 0.06334 0.10641 -0.00405 28 1PZ -0.00507 -0.01059 0.03675 0.04610 -0.04612 29 8 C 1S 0.37972 0.24374 -0.05581 -0.21316 -0.22149 30 1PX -0.01246 0.06670 0.01653 -0.02791 -0.19161 31 1PY -0.01921 0.01918 -0.07794 -0.16696 -0.16841 32 1PZ 0.00499 -0.01473 -0.02986 0.00416 0.05563 33 9 H 1S -0.11353 -0.09675 -0.22216 -0.11536 0.07220 34 10 H 1S -0.06128 0.17648 -0.14310 0.09846 -0.19451 35 11 H 1S 0.12950 0.13165 0.12290 -0.08541 0.21844 36 12 H 1S 0.14705 -0.13479 -0.11551 -0.16333 -0.03239 37 13 H 1S -0.13020 0.17301 -0.07902 -0.10101 0.18433 38 14 H 1S 0.16304 0.15457 -0.01641 -0.12144 -0.21812 39 15 H 1S -0.13681 0.12210 -0.12063 -0.16561 0.14046 40 16 H 1S 0.16833 0.10819 -0.07555 -0.18208 -0.15610 41 17 S 1S -0.20611 -0.03160 0.33922 -0.31855 -0.13039 42 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26 1PX 1.04353 27 1PY 1.14181 28 1PZ 1.01453 29 8 C 1S 1.12111 30 1PX 1.11305 31 1PY 1.07411 32 1PZ 1.07628 33 9 H 1S 0.81849 34 10 H 1S 0.84560 35 11 H 1S 0.83068 36 12 H 1S 0.85071 37 13 H 1S 0.84058 38 14 H 1S 0.83486 39 15 H 1S 0.84101 40 16 H 1S 0.83819 41 17 S 1S 1.85309 42 1PX 0.73960 43 1PY 0.81735 44 1PZ 1.03851 45 1D 0 0.04855 46 1D+1 0.09433 47 1D-1 0.02514 48 1D+2 0.08312 49 1D-2 0.11280 50 18 O 1S 1.88290 51 1PX 1.34887 52 1PY 1.68104 53 1PZ 1.74679 54 19 O 1S 1.87966 55 1PX 1.57570 56 1PY 1.55202 57 1PZ 1.56532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.047431 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.909697 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.422856 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.062008 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.269315 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.838369 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 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C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.320848 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.384550 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818491 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845601 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.830683 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850706 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.840579 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834863 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841006 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838194 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812493 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659602 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572709 Mulliken charges: 1 1 C -0.047431 2 C 0.090303 3 C -0.422856 4 C -0.062008 5 C -0.269315 6 C 0.161631 7 C -0.320848 8 C -0.384550 9 H 0.181509 10 H 0.154399 11 H 0.169317 12 H 0.149294 13 H 0.159421 14 H 0.165137 15 H 0.158994 16 H 0.161806 17 S 1.187507 18 O -0.659602 19 O -0.572709 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047431 2 C 0.090303 3 C -0.241346 4 C 0.092391 5 C -0.099998 6 C 0.310925 7 C -0.002433 8 C -0.057606 17 S 1.187507 18 O -0.659602 19 O -0.572709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264859876D+02 E-N=-6.304227942901D+02 KE=-3.450288714307D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174856 -0.999029 2 O -1.113966 -0.984345 3 O -1.041030 -0.953598 4 O -1.010465 -0.991924 5 O -0.992851 -0.953047 6 O -0.904349 -0.877157 7 O -0.867331 -0.847393 8 O -0.801769 -0.733987 9 O -0.784294 -0.744229 10 O -0.712849 -0.711307 11 O -0.646213 -0.615958 12 O -0.640480 -0.560244 13 O -0.612982 -0.600421 14 O -0.600750 -0.537655 15 O -0.560658 -0.515118 16 O -0.549656 -0.451266 17 O -0.531213 -0.498858 18 O -0.525232 -0.499923 19 O -0.509948 -0.482498 20 O -0.484391 -0.402299 21 O -0.477744 -0.417372 22 O -0.474128 -0.393865 23 O -0.455969 -0.424270 24 O -0.436567 -0.417051 25 O -0.410826 -0.334182 26 O -0.400246 -0.294450 27 O -0.386285 -0.372266 28 O -0.366338 -0.359594 29 O -0.324347 -0.278140 30 V -0.011763 -0.278022 31 V -0.002843 -0.160251 32 V 0.013843 -0.209516 33 V 0.030733 -0.194077 34 V 0.046162 -0.141403 35 V 0.055584 -0.241853 36 V 0.111772 -0.209995 37 V 0.114562 -0.160628 38 V 0.126667 -0.216766 39 V 0.130980 -0.218811 40 V 0.135331 -0.214662 41 V 0.146385 -0.230464 42 V 0.184453 -0.243433 43 V 0.188382 -0.243538 44 V 0.194562 -0.178989 45 V 0.198108 -0.200294 46 V 0.202617 -0.147600 47 V 0.204973 -0.166129 48 V 0.205812 -0.227464 49 V 0.208989 -0.166507 50 V 0.211252 -0.218999 51 V 0.213821 -0.220638 52 V 0.215892 -0.261278 53 V 0.217665 -0.247170 54 V 0.226260 -0.246476 55 V 0.226790 -0.129243 56 V 0.231190 -0.117567 57 V 0.265751 -0.035419 Total kinetic energy from orbitals=-3.450288714307D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|HNT14|08-Mar-201 8|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,1.5906331678,-0.3573595077,-0.215 1896411|C,1.1013803245,0.9449191007,0.3053897467|C,-0.301029424,0.8616 808416,0.8499255548|C,-0.4740270488,-0.3447386837,1.7138393963|C,-0.07 42818846,-1.5131060543,1.1854302515|C,0.493713574,-1.4240371411,-0.208 4824873|C,2.829505403,-0.6090921671,-0.6376047696|C,1.7999432505,2.083 5071192,0.2914781472|H,-0.6464345558,1.7958111685,1.3277662719|H,-0.93 62643999,-0.224058469,2.6866682656|H,-0.1535329034,-2.4800298644,1.659 8075022|H,0.793133026,-2.3932025421,-0.654270245|H,3.6212660331,0.1277 246827,-0.6424895817|H,2.8023464805,2.1622200954,-0.1047915003|H,3.146 7596026,-1.5727022592,-1.0121409161|H,1.4275251783,3.0195442947,0.6801 744035|S,-1.3292643778,0.4895844131,-0.6803903904|O,-2.6869076007,0.23 51246769,-0.219033264|O,-0.5353928453,-0.9482837042,-1.1069517443||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=3.791e-009|RMSF=8.4 09e-006|Dipole=1.4275695,0.4469759,0.2616319|PG=C01 [X(C8H8O2S1)]||@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 17:15:01 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOPRODUCToptminPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5906331678,-0.3573595077,-0.2151896411 C,0,1.1013803245,0.9449191007,0.3053897467 C,0,-0.301029424,0.8616808416,0.8499255548 C,0,-0.4740270488,-0.3447386837,1.7138393963 C,0,-0.0742818846,-1.5131060543,1.1854302515 C,0,0.493713574,-1.4240371411,-0.2084824873 C,0,2.829505403,-0.6090921671,-0.6376047696 C,0,1.7999432505,2.0835071192,0.2914781472 H,0,-0.6464345558,1.7958111685,1.3277662719 H,0,-0.9362643999,-0.224058469,2.6866682656 H,0,-0.1535329034,-2.4800298644,1.6598075022 H,0,0.793133026,-2.3932025421,-0.654270245 H,0,3.6212660331,0.1277246827,-0.6424895817 H,0,2.8023464805,2.1622200954,-0.1047915003 H,0,3.1467596026,-1.5727022592,-1.0121409161 H,0,1.4275251783,3.0195442947,0.6801744035 S,0,-1.3292643778,0.4895844131,-0.6803903904 O,0,-2.6869076007,0.2351246769,-0.219033264 O,0,-0.5353928453,-0.9482837042,-1.1069517443 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4854 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5301 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3329 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5067 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3359 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4939 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1046 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.8808 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3432 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0838 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5078 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0799 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.108 calculate D2E/DX2 analytically ! ! R14 R(6,19) 1.4466 calculate D2E/DX2 analytically ! ! R15 R(7,13) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(7,15) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(8,14) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(8,16) 1.0798 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4563 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.697 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.9343 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 125.6478 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 122.4163 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 112.6318 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 124.8457 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 122.5185 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 111.1861 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 113.6192 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 103.0452 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 113.3623 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 104.3265 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 110.3841 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 116.1358 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 118.5908 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 125.2338 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 115.1134 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 125.7454 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 119.1182 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 108.3785 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 114.475 calculate D2E/DX2 analytically ! ! A21 A(1,6,19) 106.1416 calculate D2E/DX2 analytically ! ! A22 A(5,6,12) 114.9652 calculate D2E/DX2 analytically ! ! A23 A(5,6,19) 109.0027 calculate D2E/DX2 analytically ! ! A24 A(12,6,19) 103.2986 calculate D2E/DX2 analytically ! ! A25 A(1,7,13) 123.5851 calculate D2E/DX2 analytically ! ! A26 A(1,7,15) 123.4164 calculate D2E/DX2 analytically ! ! A27 A(13,7,15) 112.9984 calculate D2E/DX2 analytically ! ! A28 A(2,8,14) 123.4292 calculate D2E/DX2 analytically ! ! A29 A(2,8,16) 123.6929 calculate D2E/DX2 analytically ! ! A30 A(14,8,16) 112.8765 calculate D2E/DX2 analytically ! ! A31 A(3,17,18) 106.6462 calculate D2E/DX2 analytically ! ! A32 A(3,17,19) 96.6843 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.5745 calculate D2E/DX2 analytically ! ! A34 A(6,19,17) 117.0874 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 6.2329 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -173.0528 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -173.3202 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 7.3941 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -54.2705 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 175.9453 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,19) 62.6885 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 125.2993 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -4.4849 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,19) -117.7417 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,13) 0.0629 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,15) -179.8868 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,13) -179.446 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,15) 0.6043 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 45.2133 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 174.5343 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,17) -66.0233 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) -135.4819 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) -6.1609 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,17) 113.2815 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,14) -0.1163 calculate D2E/DX2 analytically ! ! D22 D(1,2,8,16) -179.6625 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,14) -179.3344 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,16) 1.1194 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -50.6873 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 131.4791 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.8558 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 2.0222 calculate D2E/DX2 analytically ! ! D29 D(17,3,4,5) 59.729 calculate D2E/DX2 analytically ! ! D30 D(17,3,4,10) -118.1046 calculate D2E/DX2 analytically ! ! D31 D(2,3,17,18) 173.4138 calculate D2E/DX2 analytically ! ! D32 D(2,3,17,19) 58.4868 calculate D2E/DX2 analytically ! ! D33 D(4,3,17,18) 57.1788 calculate D2E/DX2 analytically ! ! D34 D(4,3,17,19) -57.7482 calculate D2E/DX2 analytically ! ! D35 D(9,3,17,18) -64.9288 calculate D2E/DX2 analytically ! ! D36 D(9,3,17,19) -179.8558 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 0.0943 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,11) -178.1348 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,6) 177.7654 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,11) -0.4637 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) 52.3277 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,12) -178.1604 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,19) -62.7759 calculate D2E/DX2 analytically ! ! D44 D(11,5,6,1) -129.3175 calculate D2E/DX2 analytically ! ! D45 D(11,5,6,12) 0.1944 calculate D2E/DX2 analytically ! ! D46 D(11,5,6,19) 115.5789 calculate D2E/DX2 analytically ! ! D47 D(1,6,19,17) -63.5585 calculate D2E/DX2 analytically ! ! D48 D(5,6,19,17) 52.9815 calculate D2E/DX2 analytically ! ! D49 D(12,6,19,17) 175.6715 calculate D2E/DX2 analytically ! ! D50 D(3,17,19,6) 3.9229 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,6) -106.9621 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.590633 -0.357360 -0.215190 2 6 0 1.101380 0.944919 0.305390 3 6 0 -0.301029 0.861681 0.849926 4 6 0 -0.474027 -0.344739 1.713839 5 6 0 -0.074282 -1.513106 1.185430 6 6 0 0.493714 -1.424037 -0.208482 7 6 0 2.829505 -0.609092 -0.637605 8 6 0 1.799943 2.083507 0.291478 9 1 0 -0.646435 1.795811 1.327766 10 1 0 -0.936264 -0.224058 2.686668 11 1 0 -0.153533 -2.480030 1.659808 12 1 0 0.793133 -2.393203 -0.654270 13 1 0 3.621266 0.127725 -0.642490 14 1 0 2.802346 2.162220 -0.104792 15 1 0 3.146760 -1.572702 -1.012141 16 1 0 1.427525 3.019544 0.680174 17 16 0 -1.329264 0.489584 -0.680390 18 8 0 -2.686908 0.235125 -0.219033 19 8 0 -0.535393 -0.948284 -1.106952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485362 0.000000 3 C 2.489762 1.506719 0.000000 4 C 2.825621 2.475653 1.493895 0.000000 5 C 2.463621 2.863309 2.409064 1.343166 0.000000 6 C 1.530058 2.499055 2.641278 2.407640 1.507828 7 C 1.332895 2.508108 3.765125 4.063557 3.545797 8 C 2.501670 1.335877 2.493754 3.618070 4.153011 9 H 3.467179 2.196390 1.104643 2.181910 3.361034 10 H 3.850164 3.344995 2.226202 1.083800 2.158326 11 H 3.326178 3.890955 3.441612 2.159885 1.079933 12 H 2.230124 3.486979 3.748875 3.377846 2.216185 13 H 2.131047 2.813558 4.260328 4.748361 4.437419 14 H 2.797985 2.131515 3.497689 4.508535 4.842281 15 H 2.129253 3.501126 4.613108 4.695632 3.899741 16 H 3.497393 2.133285 2.770035 4.000346 4.801628 17 S 3.075634 2.662166 1.880848 2.675792 3.011152 18 O 4.318380 3.889724 2.688431 2.994842 3.443057 19 O 2.380004 2.873665 2.675867 2.885289 2.405548 6 7 8 9 10 6 C 0.000000 7 C 2.510818 0.000000 8 C 3.776117 3.028743 0.000000 9 H 3.745320 4.661373 2.672345 0.000000 10 H 3.444805 5.037863 4.306812 2.451630 0.000000 11 H 2.241552 4.204406 5.149200 4.316946 2.599330 12 H 1.107998 2.707423 4.684980 4.852696 4.342565 13 H 3.518226 1.081577 2.831006 4.987754 5.654921 14 H 4.266354 2.822198 1.080758 3.752408 5.240590 15 H 2.776080 1.081421 4.108674 5.586624 5.671959 16 H 4.626784 4.107200 1.079790 2.493633 4.487146 17 S 2.684752 4.301661 3.643770 2.491019 3.464220 18 O 3.587378 5.596313 4.879444 2.998643 3.423259 19 O 1.446599 3.414363 4.074452 3.670182 3.882879 11 12 13 14 15 11 H 0.000000 12 H 2.501734 0.000000 13 H 5.133231 3.788608 0.000000 14 H 5.779405 5.009066 2.258079 0.000000 15 H 4.342175 2.518104 1.803677 3.858957 0.000000 16 H 5.805578 5.610795 3.863232 1.800364 5.187333 17 S 3.959480 3.579904 4.963883 4.494356 4.939421 18 O 4.161742 4.382718 6.323283 5.818819 6.158647 19 O 3.185439 2.014371 4.318719 4.671195 3.735925 16 17 18 19 16 H 0.000000 17 S 3.981422 0.000000 18 O 5.048775 1.456295 0.000000 19 O 4.773942 1.696954 2.611105 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 1.526445 -0.428296 -0.185798 2 6 0 1.070680 0.939923 0.169951 3 6 0 -0.334553 0.960017 0.713197 4 6 0 -0.541118 -0.127376 1.716508 5 6 0 -0.171277 -1.361354 1.336231 6 6 0 0.401732 -1.457390 -0.055165 7 6 0 2.759103 -0.761647 -0.567949 8 6 0 1.799090 2.049831 0.021329 9 1 0 -0.656154 1.954013 1.072056 10 1 0 -1.002003 0.122779 2.664996 11 1 0 -0.277005 -2.260961 1.924266 12 1 0 0.676372 -2.481054 -0.378190 13 1 0 3.570051 -0.051706 -0.658256 14 1 0 2.804033 2.053678 -0.376303 15 1 0 3.051572 -1.771589 -0.820835 16 1 0 1.450719 3.035571 0.291333 17 16 0 -1.369111 0.431232 -0.765879 18 8 0 -2.733944 0.270149 -0.284133 19 8 0 -0.612608 -1.067985 -1.010219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651817 0.9800489 0.8638627 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.884562652480 -0.809362265034 -0.351107037275 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 2.023292178004 1.776196323569 0.321160223193 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 -0.632214059909 1.814168355607 1.347746605993 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 -1.022563933530 -0.240704850447 3.243729727613 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 -0.323667138191 -2.572585799837 2.525110351215 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 0.759163217371 -2.754068231299 -0.104246720760 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 5.213948804001 -1.439303689684 -1.073268639413 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 3.399786624643 3.873620084222 0.040306425034 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -1.239950416725 3.692549783007 2.025892135103 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -1.893511577158 0.232018723507 5.036113020699 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -0.523462921081 -4.272596321570 3.636335908713 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.278157277347 -4.688513029461 -0.714675316097 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.746417861845 -0.097709496892 -1.243923933360 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 5.298854325157 3.880888698850 -0.711110281777 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 5.766634643328 -3.347817657308 -1.551152539882 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 2.741462036246 5.736396980373 0.550540006786 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 S17 Shell 17 SPD 6 bf 41 - 49 -2.587245195652 0.814910080325 -1.447302346105 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 O18 Shell 18 SP 6 bf 50 - 53 -5.166405245407 0.510507470889 -0.536934305557 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 O19 Shell 19 SP 6 bf 54 - 57 -1.157660775561 -2.018199786925 -1.909036578955 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 351.2264859876 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOPRODUCToptminPM6.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) = -0.340880979487E-01 A.U. after 2 cycles NFock= 1 Conv=0.71D-09 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 1 1 C 1S 0.15921 -0.29671 -0.21364 -0.32525 -0.26884 2 1PX -0.07403 0.06128 -0.08509 -0.13130 -0.07639 3 1PY 0.00923 0.00194 -0.11432 0.01265 0.17314 4 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02000 5 2 C 1S 0.18040 -0.25088 -0.39757 -0.11033 0.27666 6 1PX -0.06385 0.00892 -0.05182 -0.14817 -0.02925 7 1PY -0.04677 0.06064 -0.05814 0.01208 0.18085 8 1PZ 0.00785 0.00086 0.00244 0.08057 0.01137 9 3 C 1S 0.28231 -0.14383 -0.20817 0.25189 0.20642 10 1PX -0.01906 -0.09729 -0.08572 -0.03626 0.06454 11 1PY -0.08809 0.05442 -0.02947 -0.08458 0.06841 12 1PZ -0.04886 -0.01657 0.00569 0.09621 -0.06262 13 4 C 1S 0.21975 -0.17915 -0.07511 0.44145 -0.09917 14 1PX 0.02100 -0.05278 -0.02047 0.02673 -0.01939 15 1PY -0.00467 0.03895 -0.05324 -0.04921 0.12495 16 1PZ -0.10013 0.05906 0.01432 -0.05544 -0.00808 17 5 C 1S 0.19182 -0.22663 0.03509 0.32564 -0.27034 18 1PX -0.00322 -0.02632 -0.00756 -0.05053 -0.03510 19 1PY 0.08143 -0.06161 -0.03510 0.13572 -0.00523 20 1PZ -0.05929 0.06793 -0.05443 0.06005 0.03379 21 6 C 1S 0.22272 -0.32568 0.17612 -0.07226 -0.27410 22 1PX -0.05909 0.01478 -0.15980 -0.05484 -0.11657 23 1PY 0.08890 -0.08000 0.00114 -0.02285 0.02591 24 1PZ 0.00387 0.00122 -0.10524 0.16043 -0.10202 25 7 C 1S 0.04093 -0.13488 -0.18221 -0.35923 -0.30150 26 1PX -0.03465 0.07585 0.05063 0.09909 0.09131 27 1PY 0.00746 -0.01701 -0.05137 -0.03617 0.02266 28 1PZ 0.00994 -0.02300 -0.02730 -0.02400 -0.02802 29 8 C 1S 0.05280 -0.11033 -0.32605 -0.15180 0.31600 30 1PX -0.02878 0.03201 0.06469 -0.01052 -0.08161 31 1PY -0.03308 0.05993 0.10816 0.05682 -0.05425 32 1PZ 0.00519 -0.00542 -0.01445 0.01592 0.01914 33 9 H 1S 0.08822 -0.03354 -0.09779 0.09582 0.10454 34 10 H 1S 0.05921 -0.04573 -0.03109 0.16770 -0.03098 35 11 H 1S 0.04646 -0.06482 0.01620 0.11330 -0.11173 36 12 H 1S 0.05725 -0.10946 0.06966 -0.05328 -0.13528 37 13 H 1S 0.01162 -0.04425 -0.08567 -0.14375 -0.09396 38 14 H 1S 0.01404 -0.03964 -0.12365 -0.08246 0.10196 39 15 H 1S 0.01300 -0.04653 -0.05218 -0.13492 -0.13525 40 16 H 1S 0.01854 -0.03358 -0.11813 -0.04128 0.13780 41 17 S 1S 0.52269 0.27362 0.01954 -0.04698 0.11103 42 1PX -0.08337 -0.28343 0.07701 0.04394 0.16378 43 1PY -0.10777 -0.00364 -0.14173 0.07034 -0.05687 44 1PZ 0.16693 0.05746 -0.05581 0.06087 -0.00884 45 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00102 46 1D+1 -0.01771 -0.03897 -0.00027 0.01642 0.01567 47 1D-1 0.00383 0.00044 -0.00074 0.00051 0.01259 48 1D+2 0.03955 0.04547 -0.02102 -0.00596 -0.02506 49 1D-2 -0.00323 0.01223 -0.02175 0.00748 -0.01317 50 18 O 1S 0.39404 0.49877 -0.10820 -0.10960 -0.21250 51 1PX 0.22868 0.20497 -0.02712 -0.02811 -0.02795 52 1PY 0.01127 0.02737 -0.02795 0.00669 -0.01512 53 1PZ -0.05399 -0.07619 0.00413 0.02952 0.01724 54 19 O 1S 0.30179 -0.20407 0.59898 -0.29475 0.33258 55 1PX 0.00402 -0.12759 0.06046 -0.04014 -0.06341 56 1PY 0.10049 0.02792 0.02208 -0.01398 0.10100 57 1PZ 0.11697 -0.09064 0.11236 -0.01401 -0.01495 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 C 1S -0.12499 -0.10442 0.13871 0.22596 -0.20157 2 1PX -0.15767 0.24772 -0.08041 -0.08796 0.09505 3 1PY 0.01068 0.03840 0.12877 0.22684 0.13853 4 1PZ 0.05335 -0.05070 0.06762 0.05687 0.02937 5 2 C 1S 0.11744 -0.10163 0.10410 0.23470 0.22379 6 1PX 0.14670 0.18740 0.07824 0.05657 -0.16082 7 1PY 0.16510 0.12673 -0.14462 -0.24241 0.06175 8 1PZ -0.02592 -0.02685 -0.09043 -0.00997 0.07154 9 3 C 1S -0.27641 -0.22369 -0.27462 -0.11328 0.12885 10 1PX 0.08633 -0.05706 0.04161 0.16736 0.20625 11 1PY 0.04263 -0.05868 -0.09531 -0.10488 0.14104 12 1PZ -0.00690 0.11278 -0.21484 0.10646 -0.12243 13 4 C 1S -0.10872 0.31954 -0.17901 0.16358 -0.22790 14 1PX 0.03159 -0.02414 0.05198 0.03121 0.09242 15 1PY -0.16086 -0.17518 -0.23447 -0.00460 -0.12047 16 1PZ 0.02983 0.09919 -0.03039 0.06473 -0.08703 17 5 C 1S 0.24732 0.24702 0.21679 -0.10061 0.25162 18 1PX 0.04012 -0.11783 0.02916 -0.04022 0.01297 19 1PY -0.09005 0.10016 -0.04761 0.15608 -0.19328 20 1PZ -0.07409 0.19262 0.01257 0.11008 0.00825 21 6 C 1S 0.29279 -0.28844 -0.08205 -0.18978 -0.09896 22 1PX -0.07887 -0.10307 0.06627 0.00961 -0.18830 23 1PY -0.08122 -0.01624 0.10076 0.16921 -0.10952 24 1PZ 0.05293 0.04191 0.22029 -0.08914 0.13363 25 7 C 1S -0.31401 0.27795 -0.15250 -0.18027 0.19338 26 1PX 0.02444 0.06895 -0.06561 -0.11171 0.22108 27 1PY -0.00471 0.03311 0.06334 0.10641 -0.00405 28 1PZ -0.00507 -0.01059 0.03675 0.04610 -0.04612 29 8 C 1S 0.37972 0.24374 -0.05581 -0.21316 -0.22149 30 1PX -0.01246 0.06670 0.01653 -0.02791 -0.19161 31 1PY -0.01921 0.01918 -0.07794 -0.16696 -0.16841 32 1PZ 0.00499 -0.01473 -0.02986 0.00416 0.05563 33 9 H 1S -0.11353 -0.09675 -0.22216 -0.11536 0.07220 34 10 H 1S -0.06128 0.17648 -0.14310 0.09846 -0.19451 35 11 H 1S 0.12950 0.13165 0.12290 -0.08541 0.21844 36 12 H 1S 0.14705 -0.13479 -0.11551 -0.16333 -0.03239 37 13 H 1S -0.13020 0.17301 -0.07902 -0.10101 0.18433 38 14 H 1S 0.16304 0.15457 -0.01641 -0.12144 -0.21812 39 15 H 1S -0.13681 0.12210 -0.12063 -0.16561 0.14046 40 16 H 1S 0.16833 0.10819 -0.07555 -0.18208 -0.15610 41 17 S 1S -0.20611 -0.03160 0.33922 -0.31855 -0.13039 42 1PX -0.16887 -0.03472 0.10901 -0.10080 -0.00107 43 1PY 0.01820 -0.13262 -0.11650 -0.06664 0.01444 44 1PZ -0.03874 -0.08170 -0.07736 -0.07577 -0.00505 45 1D 0 -0.01038 -0.01008 -0.01471 -0.01360 -0.00692 46 1D+1 -0.02123 -0.01483 0.00219 -0.01821 0.00637 47 1D-1 -0.01634 0.00044 0.00565 -0.00819 0.00364 48 1D+2 0.02558 -0.01898 -0.02349 0.01422 0.00061 49 1D-2 0.01060 -0.01613 -0.02072 -0.00411 0.00954 50 18 O 1S 0.27959 0.00281 -0.28155 0.32029 0.14415 51 1PX -0.01297 -0.00863 0.08991 -0.11358 -0.08424 52 1PY 0.00528 -0.03294 -0.03129 -0.02777 -0.00531 53 1PZ -0.02135 -0.01559 -0.04910 0.00225 0.01447 54 19 O 1S -0.02162 0.25518 -0.15807 0.17976 0.10766 55 1PX 0.11513 -0.15460 -0.21129 0.02746 -0.07187 56 1PY -0.16594 0.06510 0.29357 -0.04031 -0.08590 57 1PZ 0.07868 -0.06875 -0.03667 -0.06881 -0.00430 11 12 13 14 15 O O O O O Eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 1 1 C 1S -0.14629 0.03717 0.15426 0.07452 -0.02422 2 1PX -0.08621 -0.07304 0.19184 -0.06747 -0.32712 3 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36 37 38 39 40 36 12 H 1S 0.85071 37 13 H 1S 0.00000 0.84058 38 14 H 1S 0.00000 0.00000 0.83486 39 15 H 1S 0.00000 0.00000 0.00000 0.84101 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83819 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 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 41 42 43 44 45 41 17 S 1S 1.85309 42 1PX 0.00000 0.73960 43 1PY 0.00000 0.00000 0.81735 44 1PZ 0.00000 0.00000 0.00000 1.03851 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.04855 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 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 46 47 48 49 50 46 1D+1 0.09433 47 1D-1 0.00000 0.02514 48 1D+2 0.00000 0.00000 0.08312 49 1D-2 0.00000 0.00000 0.00000 0.11280 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88290 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 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 1PX 1.34887 52 1PY 0.00000 1.68104 53 1PZ 0.00000 0.00000 1.74679 54 19 O 1S 0.00000 0.00000 0.00000 1.87966 55 1PX 0.00000 0.00000 0.00000 0.00000 1.57570 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 1.55202 57 1PZ 0.00000 1.56532 Gross orbital populations: 1 1 1 C 1S 1.11194 2 1PX 0.97879 3 1PY 0.97446 4 1PZ 0.98225 5 2 C 1S 1.08865 6 1PX 0.92467 7 1PY 0.94867 8 1PZ 0.94771 9 3 C 1S 1.13461 10 1PX 1.06556 11 1PY 1.11641 12 1PZ 1.10627 13 4 C 1S 1.11027 14 1PX 0.97525 15 1PY 0.95439 16 1PZ 1.02210 17 5 C 1S 1.12567 18 1PX 1.05460 19 1PY 1.05705 20 1PZ 1.03199 21 6 C 1S 1.09977 22 1PX 0.84780 23 1PY 1.01796 24 1PZ 0.87284 25 7 C 1S 1.12098 26 1PX 1.04353 27 1PY 1.14181 28 1PZ 1.01453 29 8 C 1S 1.12111 30 1PX 1.11305 31 1PY 1.07411 32 1PZ 1.07628 33 9 H 1S 0.81849 34 10 H 1S 0.84560 35 11 H 1S 0.83068 36 12 H 1S 0.85071 37 13 H 1S 0.84058 38 14 H 1S 0.83486 39 15 H 1S 0.84101 40 16 H 1S 0.83819 41 17 S 1S 1.85309 42 1PX 0.73960 43 1PY 0.81735 44 1PZ 1.03851 45 1D 0 0.04855 46 1D+1 0.09433 47 1D-1 0.02514 48 1D+2 0.08312 49 1D-2 0.11280 50 18 O 1S 1.88290 51 1PX 1.34887 52 1PY 1.68104 53 1PZ 1.74679 54 19 O 1S 1.87966 55 1PX 1.57570 56 1PY 1.55202 57 1PZ 1.56532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.047431 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.909697 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.422855 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.062008 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.269315 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.838369 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 4.320848 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.384550 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818491 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845601 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.830683 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850706 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.840579 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834863 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841006 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838194 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812493 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659602 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572709 Mulliken charges: 1 1 C -0.047431 2 C 0.090303 3 C -0.422855 4 C -0.062008 5 C -0.269315 6 C 0.161631 7 C -0.320848 8 C -0.384550 9 H 0.181509 10 H 0.154399 11 H 0.169317 12 H 0.149294 13 H 0.159421 14 H 0.165137 15 H 0.158994 16 H 0.161806 17 S 1.187507 18 O -0.659602 19 O -0.572709 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047431 2 C 0.090303 3 C -0.241346 4 C 0.092391 5 C -0.099998 6 C 0.310925 7 C -0.002433 8 C -0.057606 17 S 1.187507 18 O -0.659602 19 O -0.572709 APT charges: 1 1 C -0.057781 2 C 0.227688 3 C -0.587319 4 C 0.005142 5 C -0.387701 6 C 0.368123 7 C -0.411256 8 C -0.514757 9 H 0.174033 10 H 0.172483 11 H 0.204253 12 H 0.105456 13 H 0.174688 14 H 0.186285 15 H 0.206537 16 H 0.210540 17 S 1.476253 18 O -0.775104 19 O -0.777550 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.057781 2 C 0.227688 3 C -0.413285 4 C 0.177625 5 C -0.183448 6 C 0.473579 7 C -0.030031 8 C -0.117933 17 S 1.476253 18 O -0.775104 19 O -0.777550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264859876D+02 E-N=-6.304227942487D+02 KE=-3.450288714275D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174856 -0.999029 2 O -1.113966 -0.984345 3 O -1.041030 -0.953598 4 O -1.010465 -0.991924 5 O -0.992851 -0.953047 6 O -0.904349 -0.877157 7 O -0.867331 -0.847393 8 O -0.801769 -0.733987 9 O -0.784294 -0.744229 10 O -0.712849 -0.711307 11 O -0.646212 -0.615958 12 O -0.640480 -0.560244 13 O -0.612982 -0.600421 14 O -0.600750 -0.537655 15 O -0.560658 -0.515118 16 O -0.549656 -0.451266 17 O -0.531213 -0.498858 18 O -0.525232 -0.499923 19 O -0.509948 -0.482498 20 O -0.484391 -0.402299 21 O -0.477744 -0.417371 22 O -0.474128 -0.393865 23 O -0.455969 -0.424270 24 O -0.436567 -0.417051 25 O -0.410826 -0.334182 26 O -0.400246 -0.294450 27 O -0.386285 -0.372266 28 O -0.366338 -0.359594 29 O -0.324347 -0.278140 30 V -0.011763 -0.278022 31 V -0.002843 -0.160251 32 V 0.013843 -0.209516 33 V 0.030733 -0.194077 34 V 0.046162 -0.141403 35 V 0.055584 -0.241853 36 V 0.111772 -0.209995 37 V 0.114562 -0.160628 38 V 0.126667 -0.216766 39 V 0.130980 -0.218811 40 V 0.135331 -0.214662 41 V 0.146385 -0.230464 42 V 0.184453 -0.243433 43 V 0.188382 -0.243539 44 V 0.194562 -0.178989 45 V 0.198108 -0.200294 46 V 0.202617 -0.147600 47 V 0.204973 -0.166129 48 V 0.205812 -0.227464 49 V 0.208989 -0.166507 50 V 0.211252 -0.218999 51 V 0.213821 -0.220638 52 V 0.215892 -0.261278 53 V 0.217665 -0.247170 54 V 0.226260 -0.246476 55 V 0.226790 -0.129243 56 V 0.231190 -0.117567 57 V 0.265751 -0.035419 Total kinetic energy from orbitals=-3.450288714275D+01 Exact polarizability: 118.140 -7.060 107.593 -5.891 8.024 57.159 Approx polarizability: 88.057 -8.803 85.171 -7.798 8.351 44.199 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 --- -0.6206 -0.2294 -0.1783 0.6663 0.9596 1.2900 Low frequencies --- 61.5195 114.7518 173.0967 Diagonal vibrational polarizability: 21.1069509 26.0207692 22.2791189 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 -- 61.5195 114.7518 173.0967 Red. masses -- 3.9445 6.6752 5.4262 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3074 3.4164 5.5003 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.04 0.02 0.00 -0.01 0.01 0.03 -0.10 2 6 -0.01 -0.01 -0.05 0.07 0.02 -0.03 -0.01 0.02 -0.09 3 6 0.02 -0.02 0.03 0.02 0.11 -0.15 -0.02 -0.03 -0.12 4 6 0.03 -0.07 -0.02 -0.03 0.16 -0.10 0.13 -0.01 -0.06 5 6 -0.02 -0.06 -0.09 -0.09 0.13 -0.07 0.20 0.00 -0.03 6 6 -0.01 0.01 -0.09 -0.03 0.06 -0.05 0.03 0.00 -0.10 7 6 0.10 -0.06 0.30 0.02 -0.08 0.06 0.10 0.02 0.21 8 6 -0.09 0.01 -0.26 0.22 -0.05 0.19 0.06 0.01 0.18 9 1 0.05 -0.03 0.10 0.04 0.14 -0.22 -0.06 -0.03 -0.14 10 1 0.04 -0.11 0.00 -0.03 0.21 -0.12 0.20 0.01 -0.03 11 1 -0.04 -0.09 -0.14 -0.15 0.15 -0.05 0.35 0.03 0.03 12 1 -0.03 0.02 -0.16 -0.07 0.03 0.00 0.06 0.01 -0.12 13 1 0.13 -0.08 0.45 0.06 -0.12 0.08 0.12 0.03 0.37 14 1 -0.13 0.02 -0.36 0.28 -0.13 0.36 0.11 0.03 0.30 15 1 0.13 -0.07 0.38 -0.03 -0.10 0.09 0.17 0.02 0.30 16 1 -0.11 0.03 -0.34 0.28 -0.03 0.22 0.06 -0.02 0.28 17 16 -0.03 0.05 0.04 -0.11 -0.03 -0.02 -0.10 -0.08 -0.04 18 8 0.00 -0.02 0.10 0.01 -0.31 0.26 -0.10 0.25 0.05 19 8 0.02 0.10 -0.09 0.06 0.10 -0.13 -0.15 -0.12 0.05 4 5 6 A A A Frequencies -- 217.1313 288.5258 300.3965 Red. masses -- 6.8225 8.0465 3.0534 Frc consts -- 0.1895 0.3947 0.1623 IR Inten -- 19.7620 10.7119 2.0119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.07 -0.18 0.08 -0.10 -0.04 0.01 -0.02 2 6 -0.01 0.01 -0.04 -0.02 0.11 -0.03 0.00 0.02 0.01 3 6 0.00 0.02 0.06 0.03 0.04 0.03 0.03 0.03 0.04 4 6 0.23 0.03 0.11 0.08 0.02 0.02 -0.06 -0.02 -0.03 5 6 0.18 0.04 0.05 -0.07 0.00 -0.06 -0.08 -0.02 -0.05 6 6 -0.07 0.04 -0.06 -0.14 -0.01 -0.09 -0.01 -0.01 -0.03 7 6 -0.03 -0.10 0.08 -0.16 -0.06 0.11 0.04 0.25 0.04 8 6 0.06 -0.03 0.05 -0.12 0.19 0.07 0.19 -0.11 -0.08 9 1 0.05 0.02 0.10 -0.08 0.01 0.03 0.05 0.03 0.06 10 1 0.47 0.04 0.23 0.22 0.03 0.08 -0.15 -0.06 -0.07 11 1 0.36 0.05 0.10 -0.13 -0.01 -0.10 -0.20 -0.04 -0.10 12 1 -0.13 0.03 -0.10 -0.01 0.00 -0.02 0.04 0.00 -0.03 13 1 0.04 -0.17 0.15 -0.06 -0.16 0.22 -0.09 0.42 0.16 14 1 0.06 -0.07 0.04 -0.15 0.35 -0.01 0.16 -0.34 -0.16 15 1 -0.09 -0.13 0.13 -0.23 -0.10 0.16 0.27 0.33 -0.01 16 1 0.13 -0.03 0.12 -0.20 0.11 0.26 0.41 -0.03 -0.10 17 16 -0.03 0.13 0.05 0.20 0.03 -0.06 0.02 0.01 0.03 18 8 -0.11 -0.29 -0.34 0.29 -0.11 0.15 0.01 -0.05 -0.02 19 8 -0.13 0.05 0.05 -0.23 -0.23 -0.03 -0.12 -0.09 0.07 7 8 9 A A A Frequencies -- 349.0634 362.3154 394.3631 Red. masses -- 3.9286 4.6307 2.7057 Frc consts -- 0.2820 0.3582 0.2479 IR Inten -- 8.4719 12.1472 5.3242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 0.05 0.02 0.13 0.01 -0.06 0.12 0.06 2 6 -0.07 0.00 0.03 0.11 0.16 0.03 -0.06 0.11 0.10 3 6 -0.04 0.00 0.05 0.11 0.04 0.08 -0.08 0.01 0.04 4 6 0.23 0.06 0.16 0.05 0.00 0.00 -0.07 -0.08 -0.02 5 6 -0.06 0.02 0.02 -0.17 -0.02 -0.13 0.16 -0.03 0.03 6 6 -0.10 -0.04 0.00 0.05 0.07 -0.03 0.03 0.05 -0.02 7 6 -0.09 0.12 0.03 -0.05 -0.11 0.00 -0.13 -0.07 0.02 8 6 0.04 -0.08 -0.02 0.11 0.16 -0.02 0.12 -0.03 -0.07 9 1 -0.14 -0.01 -0.04 0.05 0.03 0.05 -0.18 -0.04 0.08 10 1 0.63 0.12 0.34 0.04 -0.04 0.01 -0.18 -0.16 -0.06 11 1 -0.05 0.02 0.03 -0.51 -0.10 -0.30 0.42 -0.02 0.08 12 1 -0.09 -0.05 0.06 0.21 0.10 0.00 0.09 0.08 -0.08 13 1 -0.18 0.23 0.05 0.12 -0.32 -0.04 0.03 -0.26 0.04 14 1 0.04 -0.22 -0.03 0.08 0.15 -0.10 0.11 -0.33 -0.13 15 1 0.03 0.17 -0.01 -0.29 -0.20 0.01 -0.37 -0.13 -0.05 16 1 0.16 -0.03 -0.05 0.14 0.17 -0.01 0.37 0.09 -0.20 17 16 0.01 -0.09 -0.03 -0.02 -0.14 0.11 0.00 -0.02 -0.05 18 8 0.00 0.08 0.00 -0.12 0.04 -0.12 0.03 0.00 0.04 19 8 0.12 0.04 -0.20 0.00 -0.07 -0.02 0.02 0.01 -0.01 10 11 12 A A A Frequencies -- 445.7069 470.3732 529.7508 Red. masses -- 3.3157 3.8525 3.1601 Frc consts -- 0.3881 0.5022 0.5225 IR Inten -- 15.1679 4.3070 20.8776 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 0.21 0.05 -0.04 -0.05 0.07 0.04 -0.13 2 6 0.14 -0.01 0.21 0.01 -0.11 0.17 0.03 -0.02 0.05 3 6 0.04 -0.03 -0.06 -0.03 0.08 0.09 0.05 -0.09 0.12 4 6 0.11 -0.01 -0.01 -0.12 0.12 0.05 -0.03 -0.01 0.18 5 6 -0.02 -0.04 -0.02 0.09 0.22 -0.07 -0.05 0.02 0.05 6 6 -0.03 0.02 -0.02 -0.02 0.04 -0.14 0.00 0.14 0.04 7 6 0.02 0.03 -0.04 0.07 -0.02 -0.02 0.10 -0.02 -0.01 8 6 0.00 0.05 -0.04 -0.08 -0.08 -0.01 0.01 -0.02 -0.01 9 1 -0.02 -0.04 -0.09 0.01 0.14 -0.06 0.01 -0.08 0.05 10 1 0.28 0.06 0.05 -0.21 0.01 0.03 -0.05 -0.03 0.17 11 1 -0.06 -0.05 -0.04 0.32 0.22 -0.01 -0.16 -0.07 -0.12 12 1 -0.03 0.04 -0.11 -0.05 -0.01 0.01 -0.05 0.12 0.04 13 1 0.06 0.01 0.21 0.18 -0.08 0.47 0.15 -0.06 0.02 14 1 0.08 0.09 0.19 -0.13 -0.04 -0.13 -0.21 0.04 -0.58 15 1 -0.08 0.12 -0.53 -0.02 0.06 -0.48 0.09 -0.04 0.06 16 1 -0.24 0.09 -0.48 -0.13 -0.08 -0.06 0.23 -0.08 0.51 17 16 -0.06 0.02 -0.10 0.04 -0.06 0.08 -0.05 -0.03 -0.14 18 8 -0.02 -0.03 0.02 -0.01 0.02 -0.03 0.01 -0.02 0.03 19 8 -0.12 -0.03 0.04 -0.05 -0.08 -0.13 -0.06 0.05 0.03 13 14 15 A A A Frequencies -- 560.0042 609.5823 615.3925 Red. masses -- 2.6953 2.2199 1.6003 Frc consts -- 0.4980 0.4860 0.3571 IR Inten -- 8.0562 10.6985 7.2854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 0.01 0.04 0.02 -0.01 -0.03 0.02 -0.10 2 6 0.16 0.02 0.03 0.05 0.02 -0.03 -0.01 0.02 -0.10 3 6 0.15 -0.02 -0.01 0.03 -0.12 0.01 0.01 -0.06 -0.01 4 6 -0.06 -0.02 -0.07 -0.09 -0.03 0.12 -0.02 -0.02 0.04 5 6 0.07 -0.03 0.10 0.00 0.02 0.07 -0.03 -0.03 0.06 6 6 -0.11 -0.07 0.03 -0.07 0.09 0.00 -0.03 0.04 0.03 7 6 -0.08 0.05 0.03 0.04 0.01 -0.01 0.00 0.01 0.01 8 6 0.05 0.11 -0.01 0.05 0.04 -0.01 0.02 0.01 0.00 9 1 0.17 -0.01 -0.02 0.05 -0.10 0.01 0.02 -0.06 0.00 10 1 -0.27 0.02 -0.17 -0.12 0.02 0.08 -0.09 0.02 0.00 11 1 0.32 0.04 0.26 0.22 -0.02 0.06 -0.06 -0.05 0.01 12 1 -0.19 -0.08 0.00 0.00 0.07 0.11 -0.07 0.03 0.02 13 1 -0.18 0.19 0.17 -0.05 0.07 -0.40 0.15 -0.08 0.60 14 1 -0.10 0.37 -0.36 0.23 0.00 0.44 0.17 -0.03 0.39 15 1 0.08 0.13 -0.07 0.15 -0.06 0.38 -0.11 0.10 -0.48 16 1 0.00 0.01 0.34 -0.14 0.09 -0.45 -0.11 0.05 -0.29 17 16 -0.01 -0.04 0.01 -0.01 0.03 0.01 0.02 -0.04 0.00 18 8 -0.03 0.00 -0.03 -0.02 0.00 0.00 0.02 0.00 -0.01 19 8 0.00 0.06 -0.08 -0.03 -0.10 -0.14 0.00 0.09 0.03 16 17 18 A A A Frequencies -- 629.4944 699.5868 752.8090 Red. masses -- 2.6791 3.4280 4.6442 Frc consts -- 0.6255 0.9885 1.5507 IR Inten -- 58.3099 41.8992 4.2595 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 -0.09 -0.03 -0.12 0.11 -0.07 0.35 2 6 0.00 0.02 -0.04 0.01 -0.02 0.02 -0.12 0.04 -0.34 3 6 -0.04 -0.06 -0.08 0.13 0.15 0.23 0.06 0.07 0.15 4 6 0.00 -0.02 0.02 0.04 0.02 0.01 0.00 0.00 0.05 5 6 -0.04 -0.03 0.06 0.06 0.02 -0.02 0.05 0.03 -0.02 6 6 0.03 -0.02 0.04 0.08 -0.11 0.03 -0.02 0.03 -0.02 7 6 0.01 0.00 0.00 -0.05 -0.01 0.02 0.02 0.00 -0.03 8 6 0.02 0.02 0.00 -0.01 0.00 0.01 0.02 0.00 0.03 9 1 -0.02 -0.06 -0.02 0.25 0.12 0.34 0.19 0.05 0.26 10 1 0.11 0.09 0.04 -0.31 -0.21 -0.08 -0.31 -0.19 -0.05 11 1 -0.02 -0.02 0.07 -0.27 0.02 -0.08 0.09 0.00 -0.06 12 1 0.20 -0.04 0.24 0.10 -0.14 0.12 -0.05 0.05 -0.11 13 1 0.17 -0.13 0.46 -0.08 0.04 0.14 0.02 0.00 -0.01 14 1 -0.10 0.02 -0.32 0.12 0.04 0.37 0.03 0.07 0.06 15 1 -0.17 0.06 -0.47 0.03 0.01 0.05 -0.09 0.07 -0.45 16 1 0.19 -0.02 0.32 -0.24 0.02 -0.33 0.10 -0.07 0.41 17 16 -0.04 0.12 0.02 -0.08 0.04 -0.10 -0.01 -0.02 -0.03 18 8 -0.05 0.01 0.02 -0.04 -0.01 0.02 0.01 0.00 0.00 19 8 0.12 -0.19 -0.08 0.09 -0.09 0.00 -0.08 -0.03 -0.07 19 20 21 A A A Frequencies -- 819.6465 841.1118 860.3335 Red. masses -- 2.2645 3.9867 1.9116 Frc consts -- 0.8964 1.6618 0.8337 IR Inten -- 11.3631 4.8999 7.3608 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.06 0.06 0.07 -0.04 -0.03 0.08 0.01 2 6 -0.02 0.08 0.00 -0.07 -0.04 0.06 0.02 -0.10 -0.03 3 6 -0.06 0.13 0.10 0.04 0.13 0.01 0.09 0.03 0.02 4 6 -0.06 -0.03 -0.07 0.15 0.00 -0.19 -0.04 -0.02 -0.06 5 6 -0.11 -0.07 0.01 0.03 -0.16 0.21 -0.08 -0.03 -0.03 6 6 -0.08 -0.08 0.02 -0.08 0.13 0.11 0.01 0.13 0.01 7 6 0.12 -0.04 -0.04 0.09 0.03 -0.02 -0.06 0.06 0.03 8 6 0.02 0.08 0.00 -0.09 -0.08 0.03 -0.01 -0.11 -0.01 9 1 -0.07 0.07 0.23 0.04 0.11 0.09 0.34 0.06 0.12 10 1 0.48 -0.01 0.20 -0.31 0.09 -0.41 0.39 0.10 0.11 11 1 0.51 0.09 0.37 -0.43 -0.12 0.16 0.51 0.01 0.13 12 1 -0.14 -0.10 0.04 -0.03 0.15 0.08 0.22 0.17 0.02 13 1 0.13 -0.03 0.01 0.24 -0.17 -0.07 0.05 -0.08 -0.02 14 1 0.04 -0.05 0.02 -0.10 -0.27 -0.03 -0.01 0.15 0.05 15 1 0.21 -0.01 -0.07 -0.11 -0.06 0.05 -0.27 -0.02 0.07 16 1 0.16 0.15 -0.08 0.03 -0.03 -0.04 -0.30 -0.22 0.07 17 16 0.00 -0.01 -0.01 0.01 -0.02 0.02 -0.01 -0.01 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 19 8 0.00 0.00 0.00 -0.08 -0.01 -0.15 0.03 -0.02 0.03 22 23 24 A A A Frequencies -- 930.1072 947.8029 965.3815 Red. masses -- 1.7852 1.5816 1.5880 Frc consts -- 0.9099 0.8371 0.8720 IR Inten -- 7.6674 4.3798 1.9363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 0.01 2 6 0.02 0.00 0.00 0.04 0.00 -0.01 -0.01 0.00 -0.01 3 6 -0.07 0.07 0.00 -0.11 0.06 0.02 0.06 -0.03 0.01 4 6 -0.01 -0.04 -0.03 -0.04 -0.02 0.01 -0.14 -0.01 -0.06 5 6 0.04 -0.03 0.02 0.05 -0.01 0.04 0.12 0.03 0.05 6 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 -0.02 0.01 7 6 -0.04 -0.13 -0.01 0.03 0.06 0.00 -0.01 0.01 0.01 8 6 0.04 -0.01 -0.02 0.12 -0.05 -0.05 -0.04 0.03 0.02 9 1 -0.13 0.03 0.03 -0.25 0.02 -0.04 0.26 0.00 0.12 10 1 0.16 -0.06 0.06 0.14 -0.09 0.12 0.64 0.18 0.26 11 1 -0.10 -0.16 -0.21 -0.30 -0.04 -0.06 -0.49 -0.03 -0.16 12 1 0.13 0.16 0.07 -0.08 -0.06 -0.02 -0.02 -0.02 -0.01 13 1 -0.42 0.40 0.18 0.20 -0.18 -0.08 0.00 -0.01 -0.01 14 1 0.03 0.19 0.00 0.10 0.57 0.03 -0.03 -0.22 -0.01 15 1 0.55 0.12 -0.12 -0.24 -0.06 0.06 -0.04 0.00 -0.01 16 1 -0.13 -0.07 0.05 -0.42 -0.24 0.13 0.17 0.10 -0.06 17 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.02 -0.02 0.00 -0.02 0.01 -0.03 -0.03 0.01 -0.03 25 26 27 A A A Frequencies -- 1027.2302 1030.3092 1041.7787 Red. masses -- 3.5216 1.3596 1.3570 Frc consts -- 2.1894 0.8503 0.8677 IR Inten -- 105.1029 35.1285 108.4674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.05 2 6 -0.03 0.01 0.00 -0.02 0.01 -0.05 0.00 0.00 -0.01 3 6 0.02 -0.07 0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.01 4 6 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 6 -0.07 0.00 -0.02 0.00 0.01 0.00 0.01 0.01 -0.01 6 6 0.29 -0.11 0.15 -0.01 0.00 0.00 -0.02 0.01 0.01 7 6 -0.03 -0.07 0.02 -0.01 0.01 -0.05 0.04 -0.02 0.15 8 6 0.03 -0.03 0.01 0.06 -0.02 0.15 0.02 0.00 0.04 9 1 -0.17 -0.07 -0.10 0.06 -0.02 0.10 0.03 -0.02 0.08 10 1 0.09 0.07 0.03 -0.02 0.00 -0.01 -0.01 -0.04 -0.01 11 1 0.13 0.27 0.45 -0.01 0.00 -0.01 0.00 -0.01 -0.04 12 1 0.52 0.07 -0.03 -0.02 0.00 0.00 -0.06 -0.03 0.11 13 1 -0.20 0.16 0.04 0.06 -0.04 0.20 -0.15 0.10 -0.63 14 1 -0.01 0.11 -0.05 -0.24 0.09 -0.61 -0.07 0.03 -0.19 15 1 0.18 0.06 -0.15 0.05 -0.04 0.20 -0.19 0.10 -0.62 16 1 -0.14 -0.06 -0.06 -0.24 0.08 -0.60 -0.07 0.03 -0.19 17 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.18 0.08 -0.15 0.00 0.00 0.00 0.01 0.00 0.01 28 29 30 A A A Frequencies -- 1069.4482 1076.7637 1086.2637 Red. masses -- 1.7458 4.2552 1.6084 Frc consts -- 1.1764 2.9068 1.1182 IR Inten -- 36.4400 180.4229 53.6609 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.02 -0.03 0.00 0.01 0.03 0.00 2 6 0.01 0.00 0.01 0.03 -0.03 -0.04 -0.01 0.02 0.03 3 6 -0.03 -0.08 0.00 0.06 0.07 0.02 -0.06 -0.05 -0.02 4 6 0.05 0.00 -0.09 -0.03 -0.04 0.02 0.02 0.03 -0.01 5 6 0.03 0.07 -0.13 0.01 -0.03 -0.03 -0.02 0.03 0.03 6 6 -0.03 0.05 0.14 0.00 0.04 0.06 -0.01 -0.01 -0.07 7 6 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 8 6 0.00 0.00 -0.02 -0.04 0.01 0.04 0.02 -0.01 -0.02 9 1 -0.04 -0.21 0.37 -0.23 0.21 -0.65 0.27 -0.21 0.75 10 1 0.05 -0.33 0.00 0.09 -0.20 0.11 -0.07 0.27 -0.12 11 1 0.03 0.11 -0.05 0.17 -0.18 -0.22 -0.14 0.15 0.19 12 1 -0.24 -0.19 0.70 -0.15 -0.01 0.04 0.00 0.06 -0.26 13 1 0.07 -0.05 0.10 0.06 -0.05 -0.02 -0.05 0.05 -0.01 14 1 0.03 0.01 0.05 -0.05 -0.19 -0.05 0.03 0.10 0.04 15 1 -0.05 -0.03 0.10 -0.13 -0.02 0.01 0.09 0.02 -0.02 16 1 0.02 -0.01 0.06 0.10 0.08 -0.10 -0.05 -0.05 0.08 17 16 0.01 0.00 0.00 0.17 0.02 -0.05 0.06 -0.01 -0.02 18 8 -0.01 0.00 0.00 -0.34 -0.04 0.11 -0.12 -0.01 0.04 19 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 31 32 33 A A A Frequencies -- 1115.4254 1146.6065 1192.4119 Red. masses -- 1.7667 1.1696 1.2257 Frc consts -- 1.2950 0.9060 1.0268 IR Inten -- 89.1241 1.9936 3.3025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 0.00 -0.03 0.00 -0.01 -0.04 0.01 2 6 0.04 -0.02 0.02 -0.05 0.03 0.02 0.04 -0.02 -0.02 3 6 -0.11 0.10 -0.12 0.06 0.02 0.01 -0.01 0.01 0.01 4 6 0.01 -0.03 0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 5 6 -0.01 -0.03 0.01 -0.02 -0.01 0.02 0.02 0.01 0.01 6 6 0.07 -0.03 0.04 0.07 -0.01 -0.03 -0.08 -0.03 -0.05 7 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 8 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.01 9 1 0.72 0.24 0.21 -0.27 -0.13 0.13 -0.22 -0.10 0.12 10 1 -0.11 -0.08 0.05 -0.01 0.63 -0.17 -0.03 0.12 -0.04 11 1 0.20 -0.28 -0.32 0.25 -0.29 -0.39 0.00 -0.06 -0.09 12 1 0.08 -0.05 0.16 -0.25 -0.17 0.24 0.85 0.11 0.35 13 1 0.04 -0.04 0.00 0.01 -0.01 0.00 0.09 -0.08 -0.04 14 1 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 -0.05 -0.01 15 1 -0.07 -0.02 0.03 -0.02 -0.01 0.01 -0.02 0.00 0.01 16 1 0.13 0.07 0.02 -0.07 -0.04 0.02 0.06 0.04 -0.02 17 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 -0.05 0.03 -0.04 -0.01 0.00 -0.01 -0.01 0.04 0.01 34 35 36 A A A Frequencies -- 1198.2812 1230.0016 1262.9240 Red. masses -- 1.9597 2.0918 1.8212 Frc consts -- 1.6579 1.8645 1.7115 IR Inten -- 21.0860 8.1101 42.6329 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.17 0.02 0.02 0.08 -0.02 -0.02 -0.06 -0.01 2 6 -0.11 0.06 0.04 -0.04 0.03 0.03 0.00 -0.01 0.00 3 6 0.05 -0.02 -0.01 0.04 -0.03 -0.02 -0.13 -0.11 0.16 4 6 -0.01 -0.03 0.02 -0.01 0.04 -0.01 0.04 0.02 -0.07 5 6 0.02 -0.02 -0.01 0.04 0.05 -0.07 0.02 -0.01 -0.05 6 6 -0.09 -0.09 -0.07 -0.14 -0.10 0.21 -0.02 0.03 0.04 7 6 0.01 -0.07 -0.02 0.03 -0.02 -0.01 0.01 0.02 0.00 8 6 0.02 -0.05 -0.01 0.01 -0.02 -0.01 0.02 0.02 -0.01 9 1 0.41 0.23 -0.34 0.01 -0.05 0.06 0.41 0.28 -0.42 10 1 -0.01 0.03 -0.01 0.00 0.05 -0.02 -0.02 0.53 -0.22 11 1 -0.08 0.03 0.06 0.22 -0.27 -0.51 0.00 0.02 -0.01 12 1 0.04 -0.22 0.57 0.19 0.23 -0.59 0.06 0.06 -0.02 13 1 -0.10 0.11 0.04 0.07 -0.06 0.00 0.04 -0.04 -0.01 14 1 0.00 0.11 0.00 0.00 0.00 0.00 0.04 0.29 0.04 15 1 0.30 0.06 -0.05 0.20 0.05 -0.06 -0.07 -0.02 0.01 16 1 -0.21 -0.13 0.06 -0.12 -0.07 0.04 0.22 0.12 -0.08 17 16 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 18 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 0.03 0.02 0.01 -0.02 -0.02 0.01 -0.01 0.01 37 38 39 A A A Frequencies -- 1311.2796 1313.6126 1330.6805 Red. masses -- 2.1599 2.4599 1.2073 Frc consts -- 2.1881 2.5010 1.2595 IR Inten -- 13.9226 7.3899 18.6838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.00 0.08 0.17 0.01 0.03 -0.01 -0.01 2 6 -0.10 0.06 0.04 0.15 -0.10 -0.07 -0.07 -0.01 0.02 3 6 0.03 -0.10 0.02 -0.10 -0.04 0.09 0.05 0.02 -0.04 4 6 0.02 0.13 -0.11 0.02 0.09 -0.08 -0.01 -0.01 0.02 5 6 -0.07 0.03 0.16 -0.04 0.01 0.09 0.01 0.00 -0.01 6 6 0.05 0.00 -0.08 -0.01 -0.08 -0.04 -0.02 -0.01 0.01 7 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 -0.01 -0.01 8 6 0.02 -0.02 -0.01 -0.02 0.01 0.01 -0.02 -0.05 0.00 9 1 0.16 0.00 -0.06 -0.12 -0.03 0.02 -0.07 -0.05 0.06 10 1 0.07 -0.63 0.14 0.00 -0.13 0.00 0.00 -0.04 0.02 11 1 0.19 -0.29 -0.35 0.15 -0.26 -0.32 -0.01 0.02 0.02 12 1 0.10 0.00 0.00 -0.12 -0.11 0.05 0.07 0.03 -0.03 13 1 0.16 -0.20 -0.09 -0.39 0.47 0.18 -0.24 0.33 0.12 14 1 0.02 0.29 0.04 0.00 -0.26 -0.03 -0.01 0.57 0.08 15 1 0.16 0.05 -0.03 -0.35 -0.13 0.07 -0.39 -0.16 0.08 16 1 0.09 0.04 -0.04 0.01 0.00 0.00 0.46 0.17 -0.16 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.1956 1734.3112 1790.8077 Red. masses -- 1.4351 8.5857 9.7849 Frc consts -- 1.5414 15.2153 18.4885 IR Inten -- 48.4848 12.5757 9.0873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.11 0.02 -0.01 -0.01 0.00 -0.24 0.00 0.07 2 6 0.07 -0.09 -0.04 0.00 0.02 0.00 0.37 0.53 -0.08 3 6 -0.01 0.03 0.00 0.01 -0.05 -0.01 -0.05 -0.02 0.02 4 6 0.00 0.00 0.01 -0.15 0.55 0.12 -0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.17 -0.52 -0.21 0.00 0.01 0.00 6 6 0.01 -0.02 -0.01 -0.02 0.04 0.00 0.01 -0.01 -0.01 7 6 -0.07 0.00 0.02 0.01 0.00 0.00 0.20 -0.05 -0.06 8 6 -0.05 -0.04 0.01 0.00 -0.01 0.00 -0.29 -0.43 0.06 9 1 -0.16 -0.06 0.07 -0.07 -0.08 0.22 0.10 0.04 -0.05 10 1 -0.01 0.04 -0.01 -0.11 0.02 0.30 0.00 0.02 0.00 11 1 0.00 -0.01 0.00 -0.05 -0.22 0.22 0.00 0.01 -0.01 12 1 -0.15 -0.06 0.04 -0.07 -0.09 0.19 -0.02 -0.03 -0.01 13 1 0.22 -0.34 -0.12 0.00 0.00 0.00 0.08 0.08 -0.01 14 1 -0.02 0.37 0.06 0.00 0.01 0.00 -0.26 0.01 0.10 15 1 0.51 0.21 -0.10 0.00 0.00 0.00 -0.01 -0.12 -0.02 16 1 0.47 0.17 -0.16 0.00 -0.01 0.00 0.10 -0.25 -0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 0.01 -0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1804.9758 2706.3467 2719.9504 Red. masses -- 9.9167 1.0677 1.0706 Frc consts -- 19.0353 4.6075 4.6664 IR Inten -- 0.7785 56.4960 41.6750 Atom AN X Y Z X Y Z X Y Z 1 6 0.60 -0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.02 -0.06 -0.02 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.04 -0.02 0.01 0.02 -0.07 -0.02 0.00 0.00 0.00 7 6 -0.48 0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.09 -0.16 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 9 1 0.03 0.05 -0.01 -0.01 0.04 0.02 -0.28 0.85 0.30 10 1 -0.01 0.01 0.01 -0.01 0.01 0.02 0.05 -0.03 -0.10 11 1 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 12 1 0.09 0.02 -0.02 -0.26 0.91 0.27 0.01 -0.05 -0.01 13 1 -0.21 -0.19 0.03 -0.05 -0.03 0.01 -0.03 -0.02 0.00 14 1 -0.09 0.00 0.03 0.01 0.00 0.00 0.17 0.01 -0.07 15 1 -0.09 0.26 0.07 0.03 -0.08 -0.02 0.01 -0.02 -0.01 16 1 0.00 -0.10 -0.01 0.00 0.00 0.00 0.06 -0.21 -0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7960 2728.9466 2756.4582 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.1012 70.6767 107.4333 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 -0.01 0.02 0.01 0.00 -0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.08 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 -0.01 -0.06 0.04 0.03 0.00 0.00 0.00 9 1 -0.03 0.09 0.03 0.08 -0.25 -0.09 -0.03 0.09 0.03 10 1 0.01 0.00 -0.01 -0.02 0.01 0.04 -0.38 0.22 0.79 11 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.04 0.34 -0.22 12 1 -0.02 0.09 0.03 -0.01 0.03 0.01 0.00 0.00 0.00 13 1 0.56 0.43 -0.07 0.11 0.08 -0.01 0.00 0.00 0.00 14 1 -0.13 -0.01 0.05 0.64 0.05 -0.25 -0.02 0.00 0.01 15 1 -0.22 0.61 0.16 -0.05 0.13 0.04 0.00 0.01 0.00 16 1 -0.03 0.11 0.03 0.17 -0.59 -0.14 0.00 -0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 -- 2773.3575 2781.2634 2789.7600 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.5660 176.4929 145.1153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.06 0.04 0.00 0.01 0.00 0.00 0.01 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 -0.05 0.02 0.02 -0.03 0.01 0.01 8 6 0.00 0.00 0.00 0.02 0.03 0.00 -0.03 -0.05 0.01 9 1 0.02 -0.06 -0.02 0.00 -0.01 0.00 -0.01 0.04 0.01 10 1 0.16 -0.09 -0.34 -0.01 0.01 0.02 -0.02 0.01 0.05 11 1 0.08 0.76 -0.49 -0.01 -0.06 0.04 -0.01 -0.06 0.04 12 1 -0.02 0.05 0.02 0.01 -0.03 -0.01 0.01 -0.02 -0.01 13 1 0.06 0.05 -0.01 0.45 0.39 -0.05 0.25 0.21 -0.03 14 1 0.03 0.00 -0.01 -0.29 0.00 0.12 0.56 0.00 -0.22 15 1 0.02 -0.07 -0.02 0.17 -0.59 -0.15 0.09 -0.31 -0.08 16 1 -0.01 0.03 0.01 0.11 -0.32 -0.09 -0.21 0.58 0.16 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 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 -- 1083.810341841.480772089.15273 X 0.99940 0.01031 -0.03311 Y -0.01006 0.99992 0.00783 Z 0.03318 -0.00749 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04703 0.04146 Rotational constants (GHZ): 1.66518 0.98005 0.86386 Zero-point vibrational energy 353086.4 (Joules/Mol) 84.38967 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.51 165.10 249.05 312.40 415.12 (Kelvin) 432.20 502.22 521.29 567.40 641.27 676.76 762.19 805.72 877.05 885.41 905.70 1006.55 1083.12 1179.29 1210.17 1237.83 1338.22 1363.68 1388.97 1477.95 1482.38 1498.89 1538.70 1549.22 1562.89 1604.85 1649.71 1715.61 1724.06 1769.70 1817.06 1886.64 1889.99 1914.55 1942.63 2495.28 2576.57 2596.95 3893.82 3913.40 3918.93 3926.34 3965.92 3990.24 4001.61 4013.84 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.393 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.316 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138765D-45 -45.857719 -105.591301 Total V=0 0.100061D+17 16.000264 36.841970 Vib (Bot) 0.221756D-59 -59.654125 -137.358700 Vib (Bot) 1 0.335610D+01 0.525835 1.210780 Vib (Bot) 2 0.178298D+01 0.251148 0.578289 Vib (Bot) 3 0.116305D+01 0.065600 0.151049 Vib (Bot) 4 0.912076D+00 -0.039969 -0.092032 Vib (Bot) 5 0.663326D+00 -0.178273 -0.410488 Vib (Bot) 6 0.632945D+00 -0.198634 -0.457372 Vib (Bot) 7 0.528877D+00 -0.276645 -0.636999 Vib (Bot) 8 0.505105D+00 -0.296618 -0.682988 Vib (Bot) 9 0.453817D+00 -0.343119 -0.790061 Vib (Bot) 10 0.386091D+00 -0.413311 -0.951683 Vib (Bot) 11 0.358484D+00 -0.445530 -1.025872 Vib (Bot) 12 0.301965D+00 -0.520044 -1.197445 Vib (Bot) 13 0.277537D+00 -0.556679 -1.281801 Vib (Bot) 14 0.242537D+00 -0.615222 -1.416601 Vib (Bot) 15 0.238793D+00 -0.621979 -1.432159 Vib (V=0) 0.159904D+03 2.203859 5.074572 Vib (V=0) 1 0.389314D+01 0.590300 1.359217 Vib (V=0) 2 0.235176D+01 0.371394 0.855166 Vib (V=0) 3 0.176598D+01 0.246985 0.568703 Vib (V=0) 4 0.154014D+01 0.187559 0.431871 Vib (V=0) 5 0.133066D+01 0.124068 0.285678 Vib (V=0) 6 0.130661D+01 0.116146 0.267436 Vib (V=0) 7 0.122781D+01 0.089132 0.205234 Vib (V=0) 8 0.121073D+01 0.083046 0.191220 Vib (V=0) 9 0.117524D+01 0.070127 0.161473 Vib (V=0) 10 0.113172D+01 0.053738 0.123736 Vib (V=0) 11 0.111523D+01 0.047365 0.109063 Vib (V=0) 12 0.108411D+01 0.035073 0.080758 Vib (V=0) 13 0.107186D+01 0.030139 0.069398 Vib (V=0) 14 0.105572D+01 0.023549 0.054223 Vib (V=0) 15 0.105410D+01 0.022880 0.052683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730957D+06 5.863892 13.502110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001588 -0.000003743 -0.000004735 2 6 0.000000472 -0.000004676 -0.000006007 3 6 0.000003582 -0.000006576 0.000028376 4 6 0.000005751 0.000017781 -0.000012778 5 6 -0.000010283 -0.000009787 -0.000004555 6 6 0.000018959 0.000011545 0.000011797 7 6 -0.000006133 0.000001868 -0.000003722 8 6 0.000006242 0.000001815 0.000005010 9 1 -0.000000447 -0.000000573 -0.000002524 10 1 -0.000003241 -0.000002486 0.000002380 11 1 0.000000702 0.000002429 -0.000000762 12 1 0.000001468 -0.000000649 -0.000002698 13 1 -0.000000249 -0.000000736 0.000001839 14 1 -0.000000926 0.000001187 -0.000002391 15 1 0.000000803 -0.000000898 0.000003311 16 1 -0.000001415 0.000001911 -0.000000736 17 16 -0.000019527 -0.000014854 -0.000003531 18 8 0.000022883 0.000004452 -0.000007277 19 8 -0.000017052 0.000001992 -0.000000996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028376 RMS 0.000008409 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024416 RMS 0.000003849 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04932 Eigenvalues --- 0.05571 0.05672 0.08164 0.08477 0.08556 Eigenvalues --- 0.08651 0.09526 0.09725 0.09956 0.10556 Eigenvalues --- 0.10640 0.10684 0.13682 0.14406 0.14871 Eigenvalues --- 0.15879 0.16368 0.19899 0.25076 0.25900 Eigenvalues --- 0.26171 0.26821 0.26904 0.27140 0.27828 Eigenvalues --- 0.28046 0.28222 0.30538 0.32658 0.34454 Eigenvalues --- 0.36092 0.43422 0.48653 0.64705 0.77177 Eigenvalues --- 0.78154 Angle between quadratic step and forces= 60.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007160 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R2 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R3 2.51881 -0.00001 0.00000 0.00000 0.00000 2.51880 R4 2.84729 0.00000 0.00000 0.00000 0.00000 2.84728 R5 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R6 2.82305 -0.00001 0.00000 -0.00007 -0.00007 2.82298 R7 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08746 R8 3.55429 0.00001 0.00000 0.00015 0.00015 3.55444 R9 2.53822 0.00000 0.00000 0.00002 0.00002 2.53823 R10 2.04809 0.00000 0.00000 0.00002 0.00002 2.04811 R11 2.84938 0.00000 0.00000 -0.00002 -0.00002 2.84936 R12 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R13 2.09381 0.00000 0.00000 0.00001 0.00001 2.09383 R14 2.73368 0.00001 0.00000 0.00006 0.00006 2.73373 R15 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R16 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R19 2.75200 -0.00002 0.00000 -0.00005 -0.00005 2.75194 R20 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 A1 1.95362 0.00000 0.00000 0.00002 0.00002 1.95365 A2 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A3 2.13657 0.00000 0.00000 -0.00002 -0.00002 2.13655 A4 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A5 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A6 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A7 1.94056 0.00000 0.00000 0.00007 0.00007 1.94064 A8 1.98303 0.00000 0.00000 0.00002 0.00002 1.98305 A9 1.79848 0.00000 0.00000 -0.00009 -0.00009 1.79838 A10 1.97855 0.00000 0.00000 0.00005 0.00005 1.97860 A11 1.82084 0.00000 0.00000 -0.00005 -0.00005 1.82079 A12 1.92657 0.00000 0.00000 -0.00003 -0.00003 1.92654 A13 2.02695 0.00000 0.00000 0.00003 0.00003 2.02699 A14 2.06980 0.00000 0.00000 0.00003 0.00003 2.06983 A15 2.18574 0.00000 0.00000 -0.00006 -0.00006 2.18568 A16 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A17 2.19467 0.00000 0.00000 0.00000 0.00000 2.19467 A18 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A19 1.89156 0.00000 0.00000 0.00008 0.00008 1.89165 A20 1.99797 0.00000 0.00000 -0.00003 -0.00003 1.99794 A21 1.85252 0.00000 0.00000 0.00004 0.00004 1.85256 A22 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A23 1.90246 0.00000 0.00000 -0.00011 -0.00011 1.90235 A24 1.80290 0.00000 0.00000 -0.00003 -0.00003 1.80287 A25 2.15697 0.00000 0.00000 -0.00001 -0.00001 2.15696 A26 2.15402 0.00000 0.00000 0.00000 0.00000 2.15403 A27 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 A28 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A29 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A30 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A31 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A32 1.68746 0.00000 0.00000 0.00003 0.00003 1.68749 A33 1.94734 0.00000 0.00000 0.00002 0.00002 1.94737 A34 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 D1 0.10878 0.00000 0.00000 0.00000 0.00000 0.10879 D2 -3.02034 0.00000 0.00000 0.00000 0.00000 -3.02035 D3 -3.02501 0.00000 0.00000 0.00007 0.00007 -3.02493 D4 0.12905 0.00000 0.00000 0.00007 0.00007 0.12912 D5 -0.94720 0.00000 0.00000 0.00008 0.00008 -0.94712 D6 3.07082 0.00000 0.00000 0.00000 0.00000 3.07082 D7 1.09412 0.00000 0.00000 0.00002 0.00002 1.09414 D8 2.18689 0.00000 0.00000 0.00001 0.00001 2.18690 D9 -0.07828 0.00000 0.00000 -0.00007 -0.00007 -0.07835 D10 -2.05498 0.00000 0.00000 -0.00005 -0.00005 -2.05503 D11 0.00110 0.00000 0.00000 -0.00003 -0.00003 0.00107 D12 -3.13962 0.00000 0.00000 -0.00012 -0.00012 -3.13974 D13 -3.13192 0.00000 0.00000 0.00005 0.00005 -3.13187 D14 0.01055 0.00000 0.00000 -0.00004 -0.00004 0.01050 D15 0.78912 0.00000 0.00000 -0.00008 -0.00008 0.78904 D16 3.04620 0.00000 0.00000 0.00007 0.00007 3.04627 D17 -1.15232 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D18 -2.36460 0.00000 0.00000 -0.00008 -0.00008 -2.36468 D19 -0.10753 0.00000 0.00000 0.00008 0.00008 -0.10745 D20 1.97714 0.00000 0.00000 0.00000 0.00000 1.97713 D21 -0.00203 0.00000 0.00000 0.00009 0.00009 -0.00194 D22 -3.13570 0.00000 0.00000 0.00000 0.00000 -3.13570 D23 -3.12998 0.00000 0.00000 0.00008 0.00008 -3.12989 D24 0.01954 0.00000 0.00000 0.00000 0.00000 0.01953 D25 -0.88466 0.00000 0.00000 0.00007 0.00007 -0.88459 D26 2.29474 0.00000 0.00000 0.00016 0.00016 2.29490 D27 3.13908 0.00000 0.00000 -0.00007 -0.00007 3.13901 D28 0.03529 0.00000 0.00000 0.00002 0.00002 0.03532 D29 1.04247 0.00000 0.00000 -0.00003 -0.00003 1.04244 D30 -2.06131 0.00000 0.00000 0.00006 0.00006 -2.06125 D31 3.02664 0.00000 0.00000 0.00016 0.00016 3.02680 D32 1.02079 0.00000 0.00000 0.00013 0.00013 1.02091 D33 0.99796 0.00000 0.00000 0.00013 0.00013 0.99809 D34 -1.00790 0.00000 0.00000 0.00010 0.00010 -1.00780 D35 -1.13322 0.00000 0.00000 0.00011 0.00011 -1.13311 D36 -3.13908 0.00000 0.00000 0.00008 0.00008 -3.13900 D37 0.00165 0.00000 0.00000 0.00003 0.00003 0.00167 D38 -3.10904 0.00000 0.00000 0.00002 0.00002 -3.10901 D39 3.10259 0.00000 0.00000 -0.00007 -0.00007 3.10252 D40 -0.00809 0.00000 0.00000 -0.00007 -0.00007 -0.00817 D41 0.91329 0.00000 0.00000 -0.00010 -0.00010 0.91319 D42 -3.10949 0.00000 0.00000 -0.00005 -0.00005 -3.10953 D43 -1.09565 -0.00001 0.00000 -0.00014 -0.00014 -1.09579 D44 -2.25702 0.00000 0.00000 -0.00010 -0.00010 -2.25712 D45 0.00339 0.00000 0.00000 -0.00005 -0.00005 0.00335 D46 2.01723 0.00000 0.00000 -0.00014 -0.00014 2.01709 D47 -1.10931 0.00000 0.00000 0.00015 0.00015 -1.10916 D48 0.92470 0.00000 0.00000 0.00022 0.00022 0.92492 D49 3.06605 0.00000 0.00000 0.00017 0.00017 3.06622 D50 0.06847 0.00000 0.00000 -0.00019 -0.00019 0.06828 D51 -1.86684 0.00000 0.00000 -0.00019 -0.00019 -1.86703 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-7.215575D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4854 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5301 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3329 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3359 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4939 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1046 -DE/DX = 0.0 ! ! R8 R(3,17) 1.8808 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3432 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0838 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5078 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0799 -DE/DX = 0.0 ! ! R13 R(6,12) 1.108 -DE/DX = 0.0 ! ! R14 R(6,19) 1.4466 -DE/DX = 0.0 ! ! R15 R(7,13) 1.0816 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0814 -DE/DX = 0.0 ! ! R17 R(8,14) 1.0808 -DE/DX = 0.0 ! ! R18 R(8,16) 1.0798 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4563 -DE/DX = 0.0 ! ! R20 R(17,19) 1.697 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9343 -DE/DX = 0.0 ! ! A2 A(2,1,7) 125.6478 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.4163 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.6318 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.8457 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.5185 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.1861 -DE/DX = 0.0 ! ! A8 A(2,3,9) 113.6192 -DE/DX = 0.0 ! ! A9 A(2,3,17) 103.0452 -DE/DX = 0.0 ! ! A10 A(4,3,9) 113.3623 -DE/DX = 0.0 ! ! A11 A(4,3,17) 104.3265 -DE/DX = 0.0 ! ! A12 A(9,3,17) 110.3841 -DE/DX = 0.0 ! ! A13 A(3,4,5) 116.1358 -DE/DX = 0.0 ! ! A14 A(3,4,10) 118.5908 -DE/DX = 0.0 ! ! A15 A(5,4,10) 125.2338 -DE/DX = 0.0 ! ! A16 A(4,5,6) 115.1134 -DE/DX = 0.0 ! ! A17 A(4,5,11) 125.7454 -DE/DX = 0.0 ! ! A18 A(6,5,11) 119.1182 -DE/DX = 0.0 ! ! A19 A(1,6,5) 108.3785 -DE/DX = 0.0 ! ! A20 A(1,6,12) 114.475 -DE/DX = 0.0 ! ! A21 A(1,6,19) 106.1416 -DE/DX = 0.0 ! ! A22 A(5,6,12) 114.9652 -DE/DX = 0.0 ! ! A23 A(5,6,19) 109.0027 -DE/DX = 0.0 ! ! A24 A(12,6,19) 103.2986 -DE/DX = 0.0 ! ! A25 A(1,7,13) 123.5851 -DE/DX = 0.0 ! ! A26 A(1,7,15) 123.4164 -DE/DX = 0.0 ! ! A27 A(13,7,15) 112.9984 -DE/DX = 0.0 ! ! A28 A(2,8,14) 123.4292 -DE/DX = 0.0 ! ! A29 A(2,8,16) 123.6929 -DE/DX = 0.0 ! ! A30 A(14,8,16) 112.8765 -DE/DX = 0.0 ! ! A31 A(3,17,18) 106.6462 -DE/DX = 0.0 ! ! A32 A(3,17,19) 96.6843 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.5745 -DE/DX = 0.0 ! ! A34 A(6,19,17) 117.0874 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 6.2329 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -173.0528 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -173.3202 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 7.3941 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -54.2705 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 175.9453 -DE/DX = 0.0 ! ! D7 D(2,1,6,19) 62.6885 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 125.2993 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -4.4849 -DE/DX = 0.0 ! ! D10 D(7,1,6,19) -117.7417 -DE/DX = 0.0 ! ! D11 D(2,1,7,13) 0.0629 -DE/DX = 0.0 ! ! D12 D(2,1,7,15) -179.8868 -DE/DX = 0.0 ! ! D13 D(6,1,7,13) -179.446 -DE/DX = 0.0 ! ! D14 D(6,1,7,15) 0.6043 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 45.2133 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 174.5343 -DE/DX = 0.0 ! ! D17 D(1,2,3,17) -66.0233 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -135.4819 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -6.1609 -DE/DX = 0.0 ! ! D20 D(8,2,3,17) 113.2815 -DE/DX = 0.0 ! ! D21 D(1,2,8,14) -0.1163 -DE/DX = 0.0 ! ! D22 D(1,2,8,16) -179.6625 -DE/DX = 0.0 ! ! D23 D(3,2,8,14) -179.3344 -DE/DX = 0.0 ! ! D24 D(3,2,8,16) 1.1194 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -50.6873 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 131.4791 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.8558 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 2.0222 -DE/DX = 0.0 ! ! D29 D(17,3,4,5) 59.729 -DE/DX = 0.0 ! ! D30 D(17,3,4,10) -118.1046 -DE/DX = 0.0 ! ! D31 D(2,3,17,18) 173.4138 -DE/DX = 0.0 ! ! D32 D(2,3,17,19) 58.4868 -DE/DX = 0.0 ! ! D33 D(4,3,17,18) 57.1788 -DE/DX = 0.0 ! ! D34 D(4,3,17,19) -57.7482 -DE/DX = 0.0 ! ! D35 D(9,3,17,18) -64.9288 -DE/DX = 0.0 ! ! D36 D(9,3,17,19) -179.8558 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 0.0943 -DE/DX = 0.0 ! ! D38 D(3,4,5,11) -178.1348 -DE/DX = 0.0 ! ! D39 D(10,4,5,6) 177.7654 -DE/DX = 0.0 ! ! D40 D(10,4,5,11) -0.4637 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 52.3277 -DE/DX = 0.0 ! ! D42 D(4,5,6,12) -178.1604 -DE/DX = 0.0 ! ! D43 D(4,5,6,19) -62.7759 -DE/DX = 0.0 ! ! D44 D(11,5,6,1) -129.3175 -DE/DX = 0.0 ! ! D45 D(11,5,6,12) 0.1944 -DE/DX = 0.0 ! ! D46 D(11,5,6,19) 115.5789 -DE/DX = 0.0 ! ! D47 D(1,6,19,17) -63.5585 -DE/DX = 0.0 ! ! D48 D(5,6,19,17) 52.9815 -DE/DX = 0.0 ! ! D49 D(12,6,19,17) 175.6715 -DE/DX = 0.0 ! ! D50 D(3,17,19,6) 3.9229 -DE/DX = 0.0 ! ! 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DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 17:15:05 2018.