Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14276. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Tutorial\Method 3\Alternative Path\endo\product_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultrafi ne pop=full ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 S 1.31984 0.48183 -0.69254 O 0.53345 -0.96652 -1.09916 O 2.68451 0.24271 -0.24378 C 0.47912 -0.33971 1.71493 C 0.30422 0.86138 0.84433 C -1.10218 0.9429 0.30987 C -1.58973 -0.35775 -0.21625 C -0.49792 -1.42965 -0.19657 C 0.07248 -1.51022 1.19672 H 0.94625 -0.21385 2.68478 H 0.65445 1.79773 1.31437 H -0.80169 -2.40153 -0.63361 H 0.14983 -2.47398 1.67786 C -1.80572 2.07852 0.31125 H -2.81188 2.15633 -0.07557 H -1.43378 3.01287 0.70455 C -2.82237 -0.60244 -0.66094 H -3.60975 0.1389 -0.68024 H -3.13838 -1.56432 -1.04106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6975 estimate D2E/DX2 ! ! R2 R(1,3) 1.4563 estimate D2E/DX2 ! ! R3 R(1,5) 1.8808 estimate D2E/DX2 ! ! R4 R(2,8) 1.4467 estimate D2E/DX2 ! ! R5 R(4,5) 1.4937 estimate D2E/DX2 ! ! R6 R(4,9) 1.3431 estimate D2E/DX2 ! ! R7 R(4,10) 1.0838 estimate D2E/DX2 ! ! R8 R(5,6) 1.5067 estimate D2E/DX2 ! ! R9 R(5,11) 1.1047 estimate D2E/DX2 ! ! R10 R(6,7) 1.4853 estimate D2E/DX2 ! ! R11 R(6,14) 1.3359 estimate D2E/DX2 ! ! R12 R(7,8) 1.5302 estimate D2E/DX2 ! ! R13 R(7,17) 1.333 estimate D2E/DX2 ! ! R14 R(8,9) 1.5077 estimate D2E/DX2 ! ! R15 R(8,12) 1.1081 estimate D2E/DX2 ! ! R16 R(9,13) 1.08 estimate D2E/DX2 ! ! R17 R(14,15) 1.0808 estimate D2E/DX2 ! ! R18 R(14,16) 1.0798 estimate D2E/DX2 ! ! R19 R(17,18) 1.0816 estimate D2E/DX2 ! ! R20 R(17,19) 1.0815 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.5817 estimate D2E/DX2 ! ! A2 A(2,1,5) 96.7628 estimate D2E/DX2 ! ! A3 A(3,1,5) 106.6989 estimate D2E/DX2 ! ! A4 A(1,2,8) 116.9986 estimate D2E/DX2 ! ! A5 A(5,4,9) 116.1313 estimate D2E/DX2 ! ! A6 A(5,4,10) 118.5976 estimate D2E/DX2 ! ! A7 A(9,4,10) 125.2356 estimate D2E/DX2 ! ! A8 A(1,5,4) 104.5229 estimate D2E/DX2 ! ! A9 A(1,5,6) 103.0088 estimate D2E/DX2 ! ! A10 A(1,5,11) 110.3362 estimate D2E/DX2 ! ! A11 A(4,5,6) 111.0724 estimate D2E/DX2 ! ! A12 A(4,5,11) 113.3557 estimate D2E/DX2 ! ! A13 A(6,5,11) 113.6406 estimate D2E/DX2 ! ! A14 A(5,6,7) 112.6219 estimate D2E/DX2 ! ! A15 A(5,6,14) 122.4934 estimate D2E/DX2 ! ! A16 A(7,6,14) 124.8821 estimate D2E/DX2 ! ! A17 A(6,7,8) 112.0027 estimate D2E/DX2 ! ! A18 A(6,7,17) 125.6202 estimate D2E/DX2 ! ! A19 A(8,7,17) 122.3771 estimate D2E/DX2 ! ! A20 A(2,8,7) 106.0459 estimate D2E/DX2 ! ! A21 A(2,8,9) 108.9024 estimate D2E/DX2 ! ! A22 A(2,8,12) 103.3059 estimate D2E/DX2 ! ! A23 A(7,8,9) 108.619 estimate D2E/DX2 ! ! A24 A(7,8,12) 114.4394 estimate D2E/DX2 ! ! A25 A(9,8,12) 114.9185 estimate D2E/DX2 ! ! A26 A(4,9,8) 115.1199 estimate D2E/DX2 ! ! A27 A(4,9,13) 125.7418 estimate D2E/DX2 ! ! A28 A(8,9,13) 119.1115 estimate D2E/DX2 ! ! A29 A(6,14,15) 123.4442 estimate D2E/DX2 ! ! A30 A(6,14,16) 123.6784 estimate D2E/DX2 ! ! A31 A(15,14,16) 112.8759 estimate D2E/DX2 ! ! A32 A(7,17,18) 123.5917 estimate D2E/DX2 ! ! A33 A(7,17,19) 123.4153 estimate D2E/DX2 ! ! A34 A(18,17,19) 112.9929 estimate D2E/DX2 ! ! D1 D(3,1,2,8) 108.0157 estimate D2E/DX2 ! ! D2 D(5,1,2,8) -2.9665 estimate D2E/DX2 ! ! D3 D(2,1,5,4) 57.1292 estimate D2E/DX2 ! ! D4 D(2,1,5,6) -59.0413 estimate D2E/DX2 ! ! D5 D(2,1,5,11) 179.321 estimate D2E/DX2 ! ! D6 D(3,1,5,4) -57.8499 estimate D2E/DX2 ! ! D7 D(3,1,5,6) -174.0204 estimate D2E/DX2 ! ! D8 D(3,1,5,11) 64.3419 estimate D2E/DX2 ! ! D9 D(1,2,8,7) 62.9407 estimate D2E/DX2 ! ! D10 D(1,2,8,9) -53.7798 estimate D2E/DX2 ! ! D11 D(1,2,8,12) -176.369 estimate D2E/DX2 ! ! D12 D(9,4,5,1) -59.7301 estimate D2E/DX2 ! ! D13 D(9,4,5,6) 50.6966 estimate D2E/DX2 ! ! D14 D(9,4,5,11) -179.9222 estimate D2E/DX2 ! ! D15 D(10,4,5,1) 118.2169 estimate D2E/DX2 ! ! D16 D(10,4,5,6) -131.3565 estimate D2E/DX2 ! ! D17 D(10,4,5,11) -1.9753 estimate D2E/DX2 ! ! D18 D(5,4,9,8) 0.1914 estimate D2E/DX2 ! ! D19 D(5,4,9,13) 178.2828 estimate D2E/DX2 ! ! D20 D(10,4,9,8) -177.6016 estimate D2E/DX2 ! ! D21 D(10,4,9,13) 0.4897 estimate D2E/DX2 ! ! D22 D(1,5,6,7) 65.3237 estimate D2E/DX2 ! ! D23 D(1,5,6,14) -114.1211 estimate D2E/DX2 ! ! D24 D(4,5,6,7) -46.0737 estimate D2E/DX2 ! ! D25 D(4,5,6,14) 134.4815 estimate D2E/DX2 ! ! D26 D(11,5,6,7) -175.3036 estimate D2E/DX2 ! ! D27 D(11,5,6,14) 5.2516 estimate D2E/DX2 ! ! D28 D(5,6,7,8) -4.9952 estimate D2E/DX2 ! ! D29 D(5,6,7,17) 174.9793 estimate D2E/DX2 ! ! D30 D(14,6,7,8) 174.4339 estimate D2E/DX2 ! ! D31 D(14,6,7,17) -5.5916 estimate D2E/DX2 ! ! D32 D(5,6,14,15) 179.4676 estimate D2E/DX2 ! ! D33 D(5,6,14,16) -1.0019 estimate D2E/DX2 ! ! D34 D(7,6,14,15) 0.0924 estimate D2E/DX2 ! ! D35 D(7,6,14,16) 179.6229 estimate D2E/DX2 ! ! D36 D(6,7,8,2) -63.5487 estimate D2E/DX2 ! ! D37 D(6,7,8,9) 53.3621 estimate D2E/DX2 ! ! D38 D(6,7,8,12) -176.7371 estimate D2E/DX2 ! ! D39 D(17,7,8,2) 116.4758 estimate D2E/DX2 ! ! D40 D(17,7,8,9) -126.6133 estimate D2E/DX2 ! ! D41 D(17,7,8,12) 3.2874 estimate D2E/DX2 ! ! D42 D(6,7,17,18) -0.212 estimate D2E/DX2 ! ! D43 D(6,7,17,19) 179.7342 estimate D2E/DX2 ! ! D44 D(8,7,17,18) 179.7601 estimate D2E/DX2 ! ! D45 D(8,7,17,19) -0.2937 estimate D2E/DX2 ! ! D46 D(2,8,9,4) 62.7932 estimate D2E/DX2 ! ! D47 D(2,8,9,13) -115.4337 estimate D2E/DX2 ! ! D48 D(7,8,9,4) -52.2728 estimate D2E/DX2 ! ! D49 D(7,8,9,13) 129.5003 estimate D2E/DX2 ! ! D50 D(12,8,9,4) 178.0909 estimate D2E/DX2 ! ! D51 D(12,8,9,13) -0.136 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 16 0 1.319836 0.481832 -0.692539 2 8 0 0.533446 -0.966515 -1.099160 3 8 0 2.684507 0.242709 -0.243778 4 6 0 0.479120 -0.339706 1.714933 5 6 0 0.304217 0.861379 0.844328 6 6 0 -1.102182 0.942901 0.309869 7 6 0 -1.589729 -0.357753 -0.216249 8 6 0 -0.497923 -1.429645 -0.196570 9 6 0 0.072480 -1.510224 1.196720 10 1 0 0.946251 -0.213851 2.684776 11 1 0 0.654454 1.797732 1.314371 12 1 0 -0.801694 -2.401529 -0.633612 13 1 0 0.149832 -2.473977 1.677863 14 6 0 -1.805719 2.078518 0.311247 15 1 0 -2.811876 2.156326 -0.075568 16 1 0 -1.433777 3.012866 0.704551 17 6 0 -2.822369 -0.602440 -0.660937 18 1 0 -3.609750 0.138899 -0.680237 19 1 0 -3.138377 -1.564318 -1.041062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.697486 0.000000 3 O 1.456329 2.611698 0.000000 4 C 2.679114 2.883567 3.006574 0.000000 5 C 1.880824 2.677851 2.689332 1.493703 0.000000 6 C 2.661499 2.882102 3.890477 2.473823 1.506735 7 C 3.065505 2.378654 4.316295 2.830181 2.489606 8 C 2.684023 1.446679 3.595394 2.407576 2.641153 9 C 3.015540 2.403991 3.459840 1.343136 2.408814 10 H 3.468400 3.880088 3.436046 1.083811 2.226112 11 H 2.490384 3.671626 2.994502 2.181704 1.104701 12 H 3.580242 2.014596 4.392899 3.377464 3.748855 13 H 3.965416 3.182995 4.183021 2.159842 3.441397 14 C 3.650491 4.090619 4.882661 3.610904 2.493478 15 H 4.500625 4.689462 5.822409 4.501858 3.497589 16 H 3.992540 4.791536 5.053055 3.989961 2.769306 17 C 4.281881 3.403834 5.586947 4.075980 3.766182 18 H 4.941515 4.308539 6.310225 4.762852 4.262090 19 H 4.917709 3.720622 6.148739 4.709721 4.614126 6 7 8 9 10 6 C 0.000000 7 C 1.485329 0.000000 8 C 2.500117 1.530157 0.000000 9 C 2.860797 2.467308 1.507684 0.000000 10 H 3.342804 3.855885 3.444699 2.158326 0.000000 11 H 2.196709 3.467747 3.745247 3.360820 2.451453 12 H 3.487931 2.229846 1.108080 2.215563 4.341998 13 H 3.887673 3.330486 2.241365 1.079955 2.599293 14 C 1.335886 2.502063 3.778282 4.146175 4.296735 15 H 2.131670 2.798933 4.269451 4.835475 5.230751 16 H 2.133186 3.497609 4.628579 4.792638 4.471859 17 C 2.507905 1.333049 2.510568 3.557402 5.054433 18 H 2.813295 2.131298 3.518200 4.449876 5.674935 19 H 3.501036 2.129419 2.775482 3.914102 5.691205 11 12 13 14 15 11 H 0.000000 12 H 4.852710 0.000000 13 H 4.316743 2.500713 0.000000 14 C 2.671619 4.687392 5.139750 0.000000 15 H 3.751795 5.012613 5.769397 1.080755 0.000000 16 H 2.491815 5.613010 5.793151 1.079831 1.800390 17 C 4.663793 2.705660 4.219788 3.027582 2.820205 18 H 4.991355 3.786968 5.149972 2.828372 2.252163 19 H 5.589008 2.515358 4.362608 4.107916 3.857716 16 17 18 19 16 H 0.000000 17 C 4.106481 0.000000 18 H 3.861630 1.081631 0.000000 19 H 5.186853 1.081464 1.803700 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 16 0 1.362232 0.421547 -0.775142 2 8 0 0.618310 -1.089389 -0.987535 3 8 0 2.732932 0.282158 -0.303288 4 6 0 0.543939 -0.103661 1.721296 5 6 0 0.335002 0.968438 0.702426 6 6 0 -1.072794 0.939283 0.166226 7 6 0 -1.522184 -0.432231 -0.184774 8 6 0 -0.399870 -1.460625 -0.029217 9 6 0 0.171656 -1.342845 1.360961 10 1 0 1.006564 0.160660 2.665096 11 1 0 0.657706 1.967657 1.045627 12 1 0 -0.675124 -2.489430 -0.335220 13 1 0 0.276494 -2.233195 1.963113 14 6 0 -1.808857 2.044734 0.022067 15 1 0 -2.816574 2.042609 -0.368489 16 1 0 -1.464346 3.032607 0.289376 17 6 0 -2.746929 -0.768015 -0.590076 18 1 0 -3.555392 -0.058427 -0.703204 19 1 0 -3.034743 -1.779850 -0.840909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6586647 0.9800129 0.8654126 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 2.574245292447 0.796607505009 -1.464805221130 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 O2 Shell 2 SP 6 bf 10 - 13 1.168435798345 -2.058647575414 -1.866171282555 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 O3 Shell 3 SP 6 bf 14 - 17 5.164492548309 0.533201713581 -0.573130587282 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 C4 Shell 4 SP 6 bf 18 - 21 1.027895181198 -0.195891406863 3.252778817617 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 22 - 25 0.633062028929 1.830083513996 1.327392812667 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 26 - 29 -2.027287382240 1.774988150494 0.314122387319 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 30 - 33 -2.876510635895 -0.816797644676 -0.349172761672 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 34 - 37 -0.755645642982 -2.760181049789 -0.055212410694 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 C9 Shell 9 SP 6 bf 38 - 41 0.324382678247 -2.537609863361 2.571843476896 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 H10 Shell 10 S 6 bf 42 - 42 1.902130724536 0.303603680168 5.036302011521 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 43 - 43 1.242884372214 3.718333613010 1.975948772860 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 44 - 44 -1.275799511135 -4.704340120098 -0.633473121686 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 45 - 45 0.522497668777 -4.220127542852 3.709746789524 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 C14 Shell 14 SP 6 bf 46 - 49 -3.418244739550 3.863987623047 0.041701293713 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -5.322553281726 3.859971390467 -0.696343619580 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 51 - 51 -2.767212892439 5.730797397596 0.546840552595 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 C17 Shell 17 SP 6 bf 52 - 55 -5.190942984929 -1.451337666115 -1.115082269682 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 H18 Shell 18 S 6 bf 56 - 56 -6.718716683219 -0.110411652067 -1.328863561933 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -5.734832866065 -3.363429892090 -1.589087403507 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1737860058 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) = -0.340757296186E-01 A.U. after 20 cycles NFock= 19 Conv=0.52D-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 -- -0.47804 -0.47419 -0.45595 -0.43666 -0.41088 Alpha occ. eigenvalues -- -0.40034 -0.38620 -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 0.12640 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 S 1S 0.52271 0.27373 0.01970 -0.04630 0.11125 2 1PX 0.08547 0.28454 -0.07521 -0.04459 -0.16271 3 1PY -0.10369 -0.00016 -0.14312 0.07029 -0.05982 4 1PZ 0.16760 0.05540 -0.05257 0.05977 -0.00709 5 1D 0 -0.02359 -0.02221 -0.00832 0.01760 -0.00130 6 1D+1 0.01688 0.03839 0.00011 -0.01602 -0.01562 7 1D-1 0.00404 0.00100 -0.00156 0.00088 0.01184 8 1D+2 0.03965 0.04601 -0.02114 -0.00605 -0.02578 9 1D-2 0.00433 -0.01069 0.02131 -0.00779 0.01261 10 2 O 1S 0.30187 -0.20420 0.59745 -0.29144 0.33788 11 1PX -0.00531 0.12789 -0.06177 0.04109 0.06260 12 1PY 0.10311 0.02655 0.02428 -0.01403 0.10104 13 1PZ 0.11442 -0.09103 0.11139 -0.01316 -0.01643 14 3 O 1S 0.39393 0.49924 -0.10658 -0.10982 -0.21204 15 1PX -0.22907 -0.20617 0.02698 0.02836 0.02804 16 1PY 0.00816 0.02397 -0.02746 0.00739 -0.01475 17 1PZ -0.05212 -0.07473 0.00417 0.02892 0.01700 18 4 C 1S 0.21951 -0.17934 -0.07509 0.44035 -0.10297 19 1PX -0.02143 0.05272 0.02061 -0.02707 0.01954 20 1PY -0.00607 0.03977 -0.05353 -0.04937 0.12517 21 1PZ -0.09982 0.05846 0.01509 -0.05464 -0.00960 22 5 C 1S 0.28254 -0.14370 -0.20910 0.25279 0.20333 23 1PX 0.01866 0.09708 0.08638 0.03569 -0.06491 24 1PY -0.08848 0.05446 -0.02952 -0.08263 0.06794 25 1PZ -0.04777 -0.01792 0.00581 0.09692 -0.06344 26 6 C 1S 0.18088 -0.25032 -0.39907 -0.10797 0.27551 27 1PX 0.06404 -0.00924 0.05190 0.14833 0.02724 28 1PY -0.04654 0.06046 -0.05860 0.01468 0.18062 29 1PZ 0.00804 0.00034 0.00250 0.08048 0.01067 30 7 C 1S 0.15978 -0.29602 -0.21231 -0.32787 -0.26727 31 1PX 0.07394 -0.06111 0.08492 0.13124 0.07525 32 1PY 0.00953 0.00177 -0.11559 0.01488 0.17244 33 1PZ 0.01981 -0.01756 -0.01638 0.07224 0.01985 34 8 C 1S 0.22293 -0.32550 0.17721 -0.07365 -0.27300 35 1PX 0.05900 -0.01535 0.15951 0.05566 0.11696 36 1PY 0.08898 -0.07974 -0.00085 -0.02024 0.02431 37 1PZ 0.00224 0.00285 -0.10442 0.16072 -0.10324 38 9 C 1S 0.19162 -0.22655 0.03594 0.32417 -0.27283 39 1PX 0.00324 0.02584 0.00741 0.05073 0.03430 40 1PY 0.08036 -0.06056 -0.03610 0.13636 -0.00585 41 1PZ -0.06054 0.06893 -0.05414 0.05779 0.03310 42 10 H 1S 0.05914 -0.04582 -0.03111 0.16723 -0.03249 43 11 H 1S 0.08841 -0.03339 -0.09819 0.09627 0.10330 44 12 H 1S 0.05735 -0.10944 0.07013 -0.05402 -0.13484 45 13 H 1S 0.04642 -0.06480 0.01656 0.11269 -0.11268 46 14 C 1S 0.05302 -0.11003 -0.32746 -0.14895 0.31576 47 1PX 0.02904 -0.03232 -0.06587 0.01095 0.08161 48 1PY -0.03302 0.05957 0.10808 0.05635 -0.05359 49 1PZ 0.00513 -0.00531 -0.01398 0.01629 0.01852 50 15 H 1S 0.01411 -0.03953 -0.12412 -0.08160 0.10205 51 16 H 1S 0.01862 -0.03351 -0.11870 -0.04004 0.13767 52 17 C 1S 0.04126 -0.13457 -0.18071 -0.36238 -0.29977 53 1PX 0.03466 -0.07523 -0.04942 -0.09950 -0.09006 54 1PY 0.00759 -0.01712 -0.05174 -0.03613 0.02255 55 1PZ 0.01044 -0.02417 -0.02794 -0.02630 -0.02987 56 18 H 1S 0.01174 -0.04415 -0.08533 -0.14478 -0.09334 57 19 H 1S 0.01312 -0.04644 -0.05148 -0.13627 -0.13459 6 7 8 9 10 O O O O O Eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 1 1 S 1S -0.20619 -0.03208 0.33605 -0.32243 -0.12939 2 1PX 0.16858 0.03546 -0.10738 0.10157 0.00091 3 1PY 0.01830 -0.13370 -0.11964 -0.06575 0.01583 4 1PZ -0.04122 -0.07916 -0.07499 -0.07506 -0.00420 5 1D 0 -0.01030 -0.01021 -0.01493 -0.01354 -0.00674 6 1D+1 0.02131 0.01444 -0.00243 0.01785 -0.00644 7 1D-1 -0.01588 -0.00025 0.00449 -0.00826 0.00345 8 1D+2 0.02618 -0.01917 -0.02394 0.01466 0.00068 9 1D-2 -0.00967 0.01598 0.02020 0.00435 -0.00978 10 2 O 1S -0.01908 0.25617 -0.15527 0.18159 0.10794 11 1PX -0.11372 0.15403 0.20987 -0.02847 0.07192 12 1PY -0.16433 0.06407 0.29281 -0.04508 -0.08717 13 1PZ 0.08132 -0.06980 -0.04283 -0.06748 -0.00156 14 3 O 1S 0.27988 0.00289 -0.27864 0.32378 0.14260 15 1PX 0.01272 0.00890 -0.08904 0.11532 0.08351 16 1PY 0.00492 -0.03309 -0.03329 -0.02637 -0.00357 17 1PZ -0.02166 -0.01507 -0.04763 0.00220 0.01412 18 4 C 1S -0.10846 0.32094 -0.17594 0.16474 -0.22823 19 1PX -0.03163 0.02437 -0.05210 -0.03054 -0.09256 20 1PY -0.16084 -0.17196 -0.23569 -0.00102 -0.12161 21 1PZ 0.03265 0.10170 -0.02543 0.06500 -0.08548 22 5 C 1S -0.27785 -0.22137 -0.27669 -0.11051 0.12861 23 1PX -0.08635 0.05785 -0.04320 -0.16656 -0.20559 24 1PY 0.04242 -0.05713 -0.09971 -0.10230 0.13842 25 1PZ -0.00638 0.11465 -0.21209 0.11040 -0.12438 26 6 C 1S 0.11716 -0.10238 0.10609 0.23385 0.22382 27 1PX -0.14929 -0.18709 -0.07977 -0.05421 0.16056 28 1PY 0.16491 0.12522 -0.14809 -0.24075 0.06199 29 1PZ -0.02457 -0.02618 -0.08981 -0.00808 0.06817 30 7 C 1S -0.12494 -0.10424 0.14073 0.22494 -0.20156 31 1PX 0.15437 -0.24781 0.07962 0.08617 -0.09535 32 1PY 0.01096 0.03765 0.13277 0.22526 0.14056 33 1PZ 0.05701 -0.05540 0.06823 0.05575 0.02509 34 8 C 1S 0.29184 -0.28969 -0.08486 -0.18813 -0.09930 35 1PX 0.07920 0.10294 -0.06633 -0.00883 0.18886 36 1PY -0.08096 -0.01529 0.10630 0.16616 -0.10778 37 1PZ 0.05523 0.04110 0.21711 -0.09365 0.13593 38 9 C 1S 0.24803 0.24490 0.21664 -0.10296 0.25125 39 1PX -0.04001 0.11842 -0.02822 0.04040 -0.01314 40 1PY -0.09128 0.10389 -0.04534 0.15793 -0.19301 41 1PZ -0.07244 0.19134 0.01544 0.10690 0.01087 42 10 H 1S -0.06109 0.17733 -0.14115 0.09960 -0.19488 43 11 H 1S -0.11403 -0.09549 -0.22365 -0.11316 0.07168 44 12 H 1S 0.14673 -0.13529 -0.11755 -0.16165 -0.03249 45 13 H 1S 0.12994 0.13043 0.12260 -0.08680 0.21806 46 14 C 1S 0.38116 0.24156 -0.05679 -0.21291 -0.22191 47 1PX 0.01228 -0.06675 -0.01688 0.02968 0.19253 48 1PY -0.01924 0.01886 -0.07953 -0.16617 -0.16778 49 1PZ 0.00508 -0.01461 -0.02971 0.00471 0.05321 50 15 H 1S 0.16385 0.15365 -0.01660 -0.12190 -0.21775 51 16 H 1S 0.16889 0.10719 -0.07690 -0.18139 -0.15681 52 17 C 1S -0.31141 0.27998 -0.15348 -0.17890 0.19394 53 1PX -0.02461 -0.06901 0.06537 0.11077 -0.22049 54 1PY -0.00452 0.03297 0.06529 0.10577 -0.00354 55 1PZ -0.00521 -0.01197 0.03779 0.04716 -0.05146 56 18 H 1S -0.12873 0.17405 -0.07911 -0.10076 0.18507 57 19 H 1S -0.13570 0.12306 -0.12209 -0.16441 0.14046 11 12 13 14 15 O O O O O Eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 1 1 S 1S 0.06420 -0.17380 -0.12011 -0.01214 -0.01958 2 1PX 0.04140 -0.05320 -0.04638 0.10783 0.14761 3 1PY -0.01132 -0.23610 0.05981 -0.23035 0.01381 4 1PZ -0.13040 -0.12904 0.13693 -0.09826 0.06164 5 1D 0 -0.01158 -0.02225 0.02193 -0.01176 0.00373 6 1D+1 0.01350 0.00039 -0.01134 0.01215 0.00877 7 1D-1 0.01994 0.00936 0.01260 -0.00817 -0.01506 8 1D+2 -0.00870 -0.03392 -0.02055 -0.02742 0.01346 9 1D-2 -0.00108 0.02227 -0.00303 -0.00159 -0.01883 10 2 O 1S 0.14180 0.06419 0.09133 0.01197 0.03507 11 1PX 0.12370 0.23744 0.06391 0.33646 0.09004 12 1PY 0.01821 0.27137 -0.07913 0.01585 -0.21532 13 1PZ -0.26671 -0.15133 0.02553 -0.01964 0.10020 14 3 O 1S -0.04283 0.22752 0.09114 -0.08788 -0.15052 15 1PX -0.02182 0.20688 0.09002 -0.06618 -0.18625 16 1PY 0.00602 -0.13406 0.02856 -0.13460 0.02114 17 1PZ -0.07666 0.00560 0.12806 -0.08764 -0.04663 18 4 C 1S 0.01007 -0.06689 -0.14952 0.06255 0.01123 19 1PX 0.06775 -0.16309 0.00726 0.01637 -0.09720 20 1PY 0.02701 0.03021 0.05775 0.32794 -0.13629 21 1PZ 0.28444 -0.15455 -0.17361 -0.02804 -0.26966 22 5 C 1S 0.04725 0.08013 0.19701 0.00159 -0.02573 23 1PX -0.01373 -0.17816 0.24311 0.02536 0.00692 24 1PY 0.29315 -0.01640 0.11530 -0.08684 -0.05117 25 1PZ 0.04297 0.10260 0.05711 0.31829 0.06019 26 6 C 1S 0.03633 -0.10330 -0.17991 0.05335 -0.01230 27 1PX 0.01650 0.18618 -0.06560 -0.20770 -0.08133 28 1PY 0.11752 0.02598 -0.18730 -0.01898 0.23686 29 1PZ 0.02518 0.15308 -0.04297 0.07818 0.08044 30 7 C 1S 0.14456 0.03847 0.15613 -0.07248 0.02417 31 1PX -0.08716 0.07220 -0.19029 -0.07090 -0.32628 32 1PY -0.15182 -0.24178 0.12802 0.10720 -0.12431 33 1PZ -0.03866 0.07899 -0.00715 0.14029 -0.05212 34 8 C 1S -0.00121 -0.01458 -0.11651 0.14776 -0.06288 35 1PX -0.24597 -0.20072 0.13361 0.00126 0.13953 36 1PY -0.17966 0.15783 0.03241 -0.26876 -0.03131 37 1PZ -0.04038 0.21671 0.12642 0.24838 0.03860 38 9 C 1S 0.08102 0.02299 0.14490 -0.08116 0.01922 39 1PX -0.01580 -0.14151 -0.00222 -0.15283 0.05493 40 1PY -0.25272 0.07594 -0.20193 -0.10401 0.26529 41 1PZ 0.25046 -0.09410 -0.03633 -0.27464 -0.14064 42 10 H 1S 0.18737 -0.15979 -0.16310 0.07777 -0.21296 43 11 H 1S 0.19785 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0.00000 0.00000 0.00000 0.83498 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.83813 52 17 C 1S 0.00000 1.12109 53 1PX 0.00000 0.00000 1.04333 54 1PY 0.00000 0.00000 0.00000 1.14201 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.01356 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84069 57 19 H 1S 0.00000 0.84098 Gross orbital populations: 1 1 1 S 1S 1.85332 2 1PX 0.74006 3 1PY 0.81345 4 1PZ 1.04202 5 1D 0 0.04942 6 1D+1 0.09375 7 1D-1 0.02413 8 1D+2 0.08251 9 1D-2 0.11416 10 2 O 1S 1.87986 11 1PX 1.57593 12 1PY 1.54743 13 1PZ 1.56969 14 3 O 1S 1.88294 15 1PX 1.34707 16 1PY 1.68038 17 1PZ 1.74872 18 4 C 1S 1.11020 19 1PX 0.97543 20 1PY 0.95554 21 1PZ 1.02087 22 5 C 1S 1.13462 23 1PX 1.06509 24 1PY 1.11798 25 1PZ 1.10516 26 6 C 1S 1.08865 27 1PX 0.92476 28 1PY 0.94847 29 1PZ 0.94807 30 7 C 1S 1.11204 31 1PX 0.97907 32 1PY 0.97447 33 1PZ 0.98293 34 8 C 1S 1.09976 35 1PX 0.84700 36 1PY 1.02016 37 1PZ 0.87116 38 9 C 1S 1.12563 39 1PX 1.05471 40 1PY 1.05586 41 1PZ 1.03296 42 10 H 1S 0.84567 43 11 H 1S 0.81845 44 12 H 1S 0.85079 45 13 H 1S 0.83076 46 14 C 1S 1.12113 47 1PX 1.11269 48 1PY 1.07474 49 1PZ 1.07556 50 15 H 1S 0.83498 51 16 H 1S 0.83813 52 17 C 1S 1.12109 53 1PX 1.04333 54 1PY 1.14201 55 1PZ 1.01356 56 18 H 1S 0.84069 57 19 H 1S 0.84098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.812809 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.572908 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.659115 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.062044 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422856 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.909951 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 4.048506 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.838077 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.269170 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 0.818447 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 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 0.830761 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384128 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834981 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838126 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.319987 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840688 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.840985 Mulliken charges: 1 1 S 1.187191 2 O -0.572908 3 O -0.659115 4 C -0.062044 5 C -0.422856 6 C 0.090049 7 C -0.048506 8 C 0.161923 9 C -0.269170 10 H 0.154330 11 H 0.181553 12 H 0.149208 13 H 0.169239 14 C -0.384128 15 H 0.165019 16 H 0.161874 17 C -0.319987 18 H 0.159312 19 H 0.159015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.187191 2 O -0.572908 3 O -0.659115 4 C 0.092286 5 C -0.241303 6 C 0.090049 7 C -0.048506 8 C 0.311131 9 C -0.099931 14 C -0.057235 17 C -0.001659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6798 Y= 1.0858 Z= 0.5269 Tot= 3.8726 N-N= 3.511737860058D+02 E-N=-6.303178357046D+02 KE=-3.450137400318D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174527 -0.998870 2 O -1.114166 -0.984178 3 O -1.041108 -0.954153 4 O -1.010751 -0.992521 5 O -0.992462 -0.951954 6 O -0.904433 -0.877251 7 O -0.867467 -0.847380 8 O -0.801890 -0.734895 9 O -0.784105 -0.743133 10 O -0.712937 -0.711400 11 O -0.646226 -0.616849 12 O -0.640343 -0.558887 13 O -0.613167 -0.600640 14 O -0.600919 -0.537824 15 O -0.560756 -0.515341 16 O -0.549541 -0.450931 17 O -0.531069 -0.498979 18 O -0.525146 -0.499892 19 O -0.509946 -0.482195 20 O -0.484439 -0.402329 21 O -0.478045 -0.417310 22 O -0.474190 -0.393826 23 O -0.455945 -0.424797 24 O -0.436662 -0.417010 25 O -0.410876 -0.335305 26 O -0.400345 -0.293958 27 O -0.386196 -0.371326 28 O -0.366421 -0.359736 29 O -0.324179 -0.277817 30 V -0.011854 -0.278360 31 V -0.003016 -0.160077 32 V 0.013911 -0.209969 33 V 0.030766 -0.193803 34 V 0.046092 -0.141018 35 V 0.055480 -0.241738 36 V 0.111753 -0.212599 37 V 0.114669 -0.157891 38 V 0.126395 -0.216735 39 V 0.131041 -0.219388 40 V 0.135314 -0.214505 41 V 0.146369 -0.230088 42 V 0.184427 -0.243678 43 V 0.188305 -0.242816 44 V 0.194498 -0.178808 45 V 0.198028 -0.201188 46 V 0.202576 -0.146668 47 V 0.204927 -0.167532 48 V 0.205649 -0.227104 49 V 0.208905 -0.166617 50 V 0.211215 -0.218881 51 V 0.213726 -0.220987 52 V 0.215731 -0.260663 53 V 0.217627 -0.247156 54 V 0.226178 -0.246896 55 V 0.226773 -0.129019 56 V 0.231196 -0.117465 57 V 0.265776 -0.035470 Total kinetic energy from orbitals=-3.450137400318D+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 16 0.000238978 -0.000029303 0.000089137 2 8 -0.000015709 0.000099881 -0.000047176 3 8 -0.000184631 -0.000085203 0.000051669 4 6 -0.000004591 0.000004086 -0.000028844 5 6 0.000000096 0.000017578 -0.000030294 6 6 -0.000028084 0.000006513 -0.000028495 7 6 -0.000121567 -0.000035450 -0.000030256 8 6 0.000001221 0.000034961 -0.000051011 9 6 0.000027218 0.000023843 -0.000040097 10 1 -0.000000522 0.000000622 -0.000002501 11 1 -0.000002489 -0.000000027 -0.000003588 12 1 0.000003309 0.000006159 -0.000004465 13 1 0.000003989 0.000005215 -0.000006552 14 6 -0.000015520 -0.000009899 -0.000040368 15 1 0.000006467 -0.000003269 -0.000000019 16 1 -0.000003584 -0.000001687 -0.000006510 17 6 0.000066625 -0.000020728 0.000144352 18 1 0.000021354 -0.000017875 0.000017656 19 1 0.000007440 0.000004584 0.000017362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238978 RMS 0.000056077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149330 RMS 0.000049733 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 0.33168 0.34151 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.37163 0.51708 0.58137 0.58791 Eigenvalues --- 0.93168 RFO step: Lambda=-1.06754401D-05 EMin= 8.47253730D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00590236 RMS(Int)= 0.00001356 Iteration 2 RMS(Cart)= 0.00001983 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20778 -0.00004 0.00000 -0.00014 -0.00014 3.20765 R2 2.75206 -0.00014 0.00000 -0.00015 -0.00015 2.75191 R3 3.55424 -0.00006 0.00000 -0.00045 -0.00045 3.55379 R4 2.73383 0.00002 0.00000 0.00012 0.00012 2.73395 R5 2.82269 -0.00005 0.00000 -0.00004 -0.00004 2.82265 R6 2.53816 -0.00005 0.00000 0.00007 0.00007 2.53823 R7 2.04811 0.00000 0.00000 -0.00001 -0.00001 2.04810 R8 2.84732 0.00006 0.00000 0.00035 0.00035 2.84766 R9 2.08758 0.00000 0.00000 -0.00001 -0.00001 2.08757 R10 2.80687 0.00000 0.00000 -0.00020 -0.00020 2.80666 R11 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R12 2.89158 -0.00003 0.00000 -0.00045 -0.00045 2.89113 R13 2.51910 -0.00014 0.00000 -0.00024 -0.00024 2.51886 R14 2.84911 -0.00005 0.00000 -0.00003 -0.00003 2.84908 R15 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09395 R16 2.04082 -0.00001 0.00000 -0.00002 -0.00002 2.04080 R17 2.04233 -0.00001 0.00000 -0.00002 -0.00002 2.04231 R18 2.04058 -0.00001 0.00000 -0.00001 -0.00001 2.04057 R19 2.04399 -0.00003 0.00000 -0.00008 -0.00008 2.04391 R20 2.04367 -0.00001 0.00000 -0.00003 -0.00003 2.04364 A1 1.94747 -0.00002 0.00000 -0.00111 -0.00111 1.94636 A2 1.68883 0.00004 0.00000 -0.00031 -0.00032 1.68850 A3 1.86225 -0.00009 0.00000 -0.00074 -0.00074 1.86151 A4 2.04201 -0.00004 0.00000 0.00016 0.00015 2.04216 A5 2.02687 0.00001 0.00000 -0.00009 -0.00010 2.02677 A6 2.06992 -0.00001 0.00000 0.00000 0.00000 2.06992 A7 2.18577 0.00000 0.00000 0.00002 0.00002 2.18579 A8 1.82427 -0.00010 0.00000 -0.00164 -0.00164 1.82263 A9 1.79784 0.00010 0.00000 0.00122 0.00122 1.79906 A10 1.92573 0.00000 0.00000 -0.00011 -0.00011 1.92562 A11 1.93858 -0.00002 0.00000 0.00029 0.00029 1.93886 A12 1.97843 0.00000 0.00000 0.00013 0.00013 1.97856 A13 1.98340 0.00001 0.00000 0.00005 0.00006 1.98346 A14 1.96562 -0.00003 0.00000 0.00001 0.00000 1.96562 A15 2.13791 0.00007 0.00000 0.00022 0.00023 2.13814 A16 2.17960 -0.00004 0.00000 -0.00021 -0.00020 2.17940 A17 1.95482 0.00002 0.00000 -0.00035 -0.00036 1.95446 A18 2.19249 0.00002 0.00000 0.00028 0.00029 2.19277 A19 2.13588 -0.00004 0.00000 0.00007 0.00007 2.13595 A20 1.85085 0.00012 0.00000 0.00086 0.00086 1.85171 A21 1.90070 -0.00007 0.00000 0.00016 0.00016 1.90086 A22 1.80303 0.00000 0.00000 0.00015 0.00015 1.80318 A23 1.89576 -0.00005 0.00000 -0.00107 -0.00107 1.89469 A24 1.99734 -0.00001 0.00000 -0.00011 -0.00011 1.99724 A25 2.00571 0.00001 0.00000 0.00018 0.00018 2.00589 A26 2.00922 0.00002 0.00000 0.00001 0.00000 2.00922 A27 2.19461 -0.00001 0.00000 0.00004 0.00004 2.19465 A28 2.07889 -0.00001 0.00000 0.00002 0.00003 2.07891 A29 2.15451 -0.00001 0.00000 -0.00004 -0.00004 2.15446 A30 2.15860 0.00001 0.00000 0.00005 0.00005 2.15864 A31 1.97006 0.00000 0.00000 0.00000 0.00000 1.97005 A32 2.15708 -0.00001 0.00000 -0.00004 -0.00004 2.15705 A33 2.15400 -0.00001 0.00000 -0.00003 -0.00003 2.15397 A34 1.97210 0.00001 0.00000 0.00007 0.00007 1.97217 D1 1.88523 -0.00015 0.00000 -0.00902 -0.00902 1.87620 D2 -0.05178 -0.00006 0.00000 -0.00774 -0.00774 -0.05952 D3 0.99709 0.00007 0.00000 0.00518 0.00518 1.00227 D4 -1.03047 0.00009 0.00000 0.00500 0.00500 -1.02546 D5 3.12974 0.00002 0.00000 0.00429 0.00429 3.13403 D6 -1.00967 0.00010 0.00000 0.00670 0.00670 -1.00297 D7 -3.03723 0.00012 0.00000 0.00652 0.00652 -3.03071 D8 1.12298 0.00005 0.00000 0.00581 0.00581 1.12879 D9 1.09852 0.00000 0.00000 0.00523 0.00523 1.10375 D10 -0.93863 0.00003 0.00000 0.00594 0.00594 -0.93269 D11 -3.07822 0.00005 0.00000 0.00556 0.00556 -3.07266 D12 -1.04249 -0.00003 0.00000 0.00094 0.00094 -1.04154 D13 0.88482 0.00003 0.00000 0.00164 0.00164 0.88646 D14 -3.14024 0.00003 0.00000 0.00207 0.00207 -3.13816 D15 2.06327 -0.00004 0.00000 -0.00142 -0.00142 2.06185 D16 -2.29260 0.00002 0.00000 -0.00073 -0.00073 -2.29333 D17 -0.03447 0.00002 0.00000 -0.00029 -0.00029 -0.03477 D18 0.00334 -0.00002 0.00000 -0.00410 -0.00410 -0.00076 D19 3.11162 0.00000 0.00000 -0.00164 -0.00164 3.10998 D20 -3.09973 -0.00001 0.00000 -0.00156 -0.00156 -3.10129 D21 0.00855 0.00001 0.00000 0.00091 0.00091 0.00945 D22 1.14011 -0.00003 0.00000 0.00385 0.00385 1.14396 D23 -1.99179 -0.00005 0.00000 0.00143 0.00143 -1.99036 D24 -0.80414 0.00003 0.00000 0.00499 0.00499 -0.79915 D25 2.34714 0.00002 0.00000 0.00257 0.00257 2.34972 D26 -3.05963 0.00004 0.00000 0.00451 0.00451 -3.05512 D27 0.09166 0.00002 0.00000 0.00209 0.00209 0.09375 D28 -0.08718 -0.00007 0.00000 -0.00782 -0.00782 -0.09501 D29 3.05396 -0.00008 0.00000 -0.01007 -0.01007 3.04389 D30 3.04445 -0.00005 0.00000 -0.00534 -0.00534 3.03911 D31 -0.09759 -0.00006 0.00000 -0.00758 -0.00758 -0.10518 D32 3.13230 0.00001 0.00000 0.00131 0.00131 3.13361 D33 -0.01749 0.00001 0.00000 0.00148 0.00148 -0.01601 D34 0.00161 -0.00001 0.00000 -0.00141 -0.00141 0.00020 D35 3.13501 -0.00001 0.00000 -0.00124 -0.00124 3.13377 D36 -1.10913 0.00010 0.00000 0.00536 0.00536 -1.10377 D37 0.93135 0.00006 0.00000 0.00547 0.00547 0.93681 D38 -3.08464 0.00002 0.00000 0.00470 0.00470 -3.07994 D39 2.03289 0.00010 0.00000 0.00752 0.00753 2.04041 D40 -2.20982 0.00007 0.00000 0.00764 0.00763 -2.20219 D41 0.05738 0.00003 0.00000 0.00687 0.00687 0.06424 D42 -0.00370 -0.00001 0.00000 0.00080 0.00080 -0.00290 D43 3.13695 0.00001 0.00000 0.00160 0.00160 3.13855 D44 3.13741 -0.00002 0.00000 -0.00167 -0.00167 3.13574 D45 -0.00513 0.00001 0.00000 -0.00087 -0.00087 -0.00600 D46 1.09595 0.00006 0.00000 0.00171 0.00171 1.09766 D47 -2.01470 0.00004 0.00000 -0.00058 -0.00058 -2.01528 D48 -0.91233 -0.00002 0.00000 0.00118 0.00118 -0.91115 D49 2.26021 -0.00004 0.00000 -0.00111 -0.00111 2.25910 D50 3.10827 0.00003 0.00000 0.00211 0.00211 3.11039 D51 -0.00237 0.00001 0.00000 -0.00017 -0.00017 -0.00255 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.022944 0.001800 NO RMS Displacement 0.005901 0.001200 NO Predicted change in Energy=-5.343608D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.324822 0.483383 -0.687998 2 8 0 0.534280 -0.960351 -1.102589 3 8 0 2.685522 0.235444 -0.232283 4 6 0 0.476826 -0.340359 1.714073 5 6 0 0.303504 0.862050 0.845014 6 6 0 -1.101667 0.944130 0.306904 7 6 0 -1.589890 -0.357237 -0.216514 8 6 0 -0.496475 -1.427216 -0.201116 9 6 0 0.073813 -1.510481 1.192048 10 1 0 0.942094 -0.215979 2.684997 11 1 0 0.652469 1.797808 1.317174 12 1 0 -0.799228 -2.398283 -0.640656 13 1 0 0.151965 -2.475242 1.671011 14 6 0 -1.804697 2.080055 0.305613 15 1 0 -2.810250 2.157698 -0.082776 16 1 0 -1.432899 3.014860 0.697944 17 6 0 -2.824648 -0.604632 -0.653378 18 1 0 -3.613600 0.135079 -0.668096 19 1 0 -3.141194 -1.567522 -1.030426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.697413 0.000000 3 O 1.456247 2.610594 0.000000 4 C 2.677236 2.884662 2.999698 0.000000 5 C 1.880586 2.677230 2.688348 1.493683 0.000000 6 C 2.662699 2.879243 3.890471 2.474202 1.506919 7 C 3.069932 2.379280 4.316326 2.828208 2.489667 8 C 2.684132 1.446745 3.590336 2.407596 2.641040 9 C 3.012488 2.404169 3.449347 1.343173 2.408753 10 H 3.465931 3.881521 3.428388 1.083807 2.226091 11 H 2.490077 3.671058 2.995849 2.181774 1.104697 12 H 3.580200 2.014764 4.387114 3.377589 3.748733 13 H 3.961563 3.183381 4.170043 2.159888 3.441330 14 C 3.651097 4.086308 4.884055 3.612133 2.493793 15 H 4.502049 4.684883 5.824168 4.502646 3.497852 16 H 3.991771 4.786859 5.054886 3.992125 2.769715 17 C 4.289880 3.407451 5.589724 4.071165 3.765855 18 H 4.950729 4.312037 6.314978 4.757347 4.261654 19 H 4.926334 3.725986 6.151288 4.704070 4.613680 6 7 8 9 10 6 C 0.000000 7 C 1.485222 0.000000 8 C 2.499525 1.529918 0.000000 9 C 2.861878 2.466156 1.507670 0.000000 10 H 3.343372 3.853526 3.444739 2.158366 0.000000 11 H 2.196908 3.467649 3.745138 3.360844 2.451562 12 H 3.487272 2.229554 1.108073 2.215671 4.342190 13 H 3.889022 3.329077 2.241359 1.079944 2.599374 14 C 1.335881 2.501829 3.777456 4.148073 4.298616 15 H 2.131632 2.798582 4.268392 4.837203 5.232112 16 H 2.133202 3.497416 4.627877 4.795105 4.475186 17 C 2.507881 1.332922 2.510294 3.553482 5.048182 18 H 2.813360 2.131127 3.517856 4.445787 5.667523 19 H 3.500931 2.129269 2.775244 3.908825 5.683685 11 12 13 14 15 11 H 0.000000 12 H 4.852597 0.000000 13 H 4.316789 2.500898 0.000000 14 C 2.672187 4.686353 5.142331 0.000000 15 H 3.752307 5.011227 5.771882 1.080746 0.000000 16 H 2.492674 5.612086 5.796541 1.079824 1.800374 17 C 4.663167 2.705489 4.214521 3.027788 2.820684 18 H 4.990522 3.786736 5.144383 2.828987 2.253654 19 H 5.588251 2.515331 4.355068 4.108046 3.858086 16 17 18 19 16 H 0.000000 17 C 4.106550 0.000000 18 H 3.861950 1.081589 0.000000 19 H 5.186884 1.081446 1.803692 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 16 0 1.365236 0.424255 -0.772883 2 8 0 0.617031 -1.083198 -0.994209 3 8 0 2.732824 0.276729 -0.294766 4 6 0 0.542846 -0.106423 1.719033 5 6 0 0.334031 0.968110 0.702732 6 6 0 -1.073200 0.939306 0.164516 7 6 0 -1.523430 -0.432350 -0.184394 8 6 0 -0.399200 -1.459298 -0.035618 9 6 0 0.173955 -1.345343 1.354194 10 1 0 1.004752 0.155759 2.663778 11 1 0 0.655724 1.966725 1.048618 12 1 0 -0.673653 -2.487359 -0.344793 13 1 0 0.280505 -2.237472 1.953387 14 6 0 -1.809132 2.044731 0.019550 15 1 0 -2.816714 2.042430 -0.371329 16 1 0 -1.464627 3.032749 0.286301 17 6 0 -2.750641 -0.769719 -0.580395 18 1 0 -3.560885 -0.061239 -0.687147 19 1 0 -3.039090 -1.782002 -0.828600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6620087 0.9798707 0.8647261 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 351.2050108170 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000762 0.000006 0.000020 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) = -0.340830941042E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-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 16 0.000058784 -0.000091840 -0.000024151 2 8 -0.000080193 0.000111905 -0.000025075 3 8 0.000022833 -0.000015404 0.000029280 4 6 0.000141538 -0.000106426 -0.000027675 5 6 -0.000124905 0.000118544 -0.000090908 6 6 0.000015005 0.000026449 0.000232251 7 6 0.000008318 0.000040351 -0.000109215 8 6 0.000148758 -0.000105998 -0.000100622 9 6 -0.000155500 0.000044954 0.000128597 10 1 -0.000021331 -0.000002377 0.000011595 11 1 -0.000043831 0.000005547 0.000004754 12 1 0.000030433 -0.000001529 -0.000017985 13 1 0.000024381 0.000000527 -0.000006633 14 6 0.000040688 0.000013269 -0.000062457 15 1 0.000008989 0.000000264 -0.000021475 16 1 0.000000152 0.000000037 -0.000012979 17 6 -0.000077700 -0.000041703 0.000109558 18 1 0.000002033 -0.000001900 -0.000001832 19 1 0.000001548 0.000005327 -0.000015030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232251 RMS 0.000071252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087119 RMS 0.000028737 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= -7.36D-06 DEPred=-5.34D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 5.0454D-01 9.7578D-02 Trust test= 1.38D+00 RLast= 3.25D-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 0.29058 0.30020 Eigenvalues --- 0.31329 0.32308 0.32805 0.33168 0.34250 Eigenvalues --- 0.35538 0.35802 0.35820 0.35903 0.36000 Eigenvalues --- 0.36015 0.37185 0.51683 0.58137 0.59153 Eigenvalues --- 0.93458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.48567801D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61064 -0.61064 Iteration 1 RMS(Cart)= 0.00697370 RMS(Int)= 0.00001495 Iteration 2 RMS(Cart)= 0.00002342 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20765 -0.00004 -0.00008 -0.00022 -0.00030 3.20734 R2 2.75191 0.00003 -0.00009 0.00009 0.00000 2.75191 R3 3.55379 0.00005 -0.00027 0.00018 -0.00010 3.55369 R4 2.73395 -0.00002 0.00008 0.00000 0.00008 2.73403 R5 2.82265 0.00008 -0.00002 0.00048 0.00046 2.82311 R6 2.53823 -0.00002 0.00004 0.00001 0.00005 2.53828 R7 2.04810 0.00000 0.00000 0.00001 0.00000 2.04810 R8 2.84766 -0.00009 0.00021 -0.00032 -0.00011 2.84756 R9 2.08757 -0.00001 0.00000 -0.00003 -0.00004 2.08754 R10 2.80666 0.00006 -0.00012 0.00031 0.00019 2.80685 R11 2.52445 -0.00001 -0.00001 -0.00004 -0.00004 2.52440 R12 2.89113 0.00008 -0.00028 0.00030 0.00003 2.89115 R13 2.51886 0.00005 -0.00015 0.00018 0.00003 2.51889 R14 2.84908 0.00005 -0.00002 0.00033 0.00031 2.84939 R15 2.09395 0.00000 -0.00001 0.00000 0.00000 2.09395 R16 2.04080 0.00000 -0.00001 0.00000 -0.00002 2.04078 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 2.04391 0.00000 -0.00005 0.00001 -0.00004 2.04386 R20 2.04364 0.00000 -0.00002 0.00001 -0.00001 2.04362 A1 1.94636 0.00001 -0.00068 0.00019 -0.00049 1.94587 A2 1.68850 0.00002 -0.00020 -0.00029 -0.00050 1.68800 A3 1.86151 0.00000 -0.00045 0.00010 -0.00035 1.86116 A4 2.04216 0.00001 0.00009 0.00044 0.00051 2.04267 A5 2.02677 0.00000 -0.00006 0.00002 -0.00005 2.02673 A6 2.06992 0.00001 0.00000 0.00008 0.00008 2.07000 A7 2.18579 -0.00001 0.00001 -0.00004 -0.00003 2.18576 A8 1.82263 -0.00004 -0.00100 -0.00084 -0.00184 1.82079 A9 1.79906 0.00004 0.00074 0.00039 0.00113 1.80019 A10 1.92562 0.00002 -0.00007 0.00025 0.00018 1.92580 A11 1.93886 0.00000 0.00017 0.00039 0.00056 1.93943 A12 1.97856 0.00001 0.00008 0.00025 0.00033 1.97889 A13 1.98346 -0.00003 0.00003 -0.00046 -0.00042 1.98303 A14 1.96562 0.00000 0.00000 0.00013 0.00011 1.96573 A15 2.13814 0.00001 0.00014 -0.00010 0.00004 2.13818 A16 2.17940 0.00000 -0.00012 -0.00005 -0.00017 2.17923 A17 1.95446 0.00000 -0.00022 -0.00025 -0.00049 1.95396 A18 2.19277 0.00000 0.00018 0.00007 0.00025 2.19303 A19 2.13595 0.00000 0.00004 0.00017 0.00022 2.13618 A20 1.85171 0.00001 0.00052 -0.00002 0.00050 1.85221 A21 1.90086 0.00002 0.00010 0.00105 0.00115 1.90201 A22 1.80318 -0.00001 0.00009 -0.00022 -0.00012 1.80306 A23 1.89469 -0.00006 -0.00065 -0.00126 -0.00191 1.89278 A24 1.99724 0.00002 -0.00006 0.00037 0.00031 1.99755 A25 2.00589 0.00001 0.00011 0.00021 0.00033 2.00622 A26 2.00922 0.00000 0.00000 -0.00002 -0.00003 2.00919 A27 2.19465 -0.00001 0.00002 -0.00007 -0.00004 2.19461 A28 2.07891 0.00000 0.00002 0.00004 0.00006 2.07897 A29 2.15446 -0.00001 -0.00003 -0.00008 -0.00010 2.15436 A30 2.15864 0.00001 0.00003 0.00007 0.00010 2.15874 A31 1.97005 0.00000 0.00000 0.00002 0.00002 1.97007 A32 2.15705 0.00000 -0.00002 0.00000 -0.00002 2.15702 A33 2.15397 0.00000 -0.00002 0.00004 0.00002 2.15399 A34 1.97217 0.00000 0.00004 -0.00004 0.00000 1.97217 D1 1.87620 -0.00005 -0.00551 -0.00291 -0.00842 1.86779 D2 -0.05952 -0.00005 -0.00473 -0.00293 -0.00766 -0.06718 D3 1.00227 0.00003 0.00316 0.00200 0.00516 1.00743 D4 -1.02546 0.00003 0.00305 0.00174 0.00479 -1.02067 D5 3.13403 0.00003 0.00262 0.00193 0.00454 3.13857 D6 -1.00297 0.00001 0.00409 0.00188 0.00597 -0.99700 D7 -3.03071 0.00001 0.00398 0.00162 0.00561 -3.02510 D8 1.12879 0.00001 0.00355 0.00181 0.00536 1.13415 D9 1.10375 0.00000 0.00319 0.00192 0.00510 1.10885 D10 -0.93269 0.00005 0.00363 0.00288 0.00651 -0.92619 D11 -3.07266 0.00003 0.00340 0.00222 0.00562 -3.06704 D12 -1.04154 -0.00002 0.00058 -0.00156 -0.00098 -1.04252 D13 0.88646 0.00001 0.00100 -0.00138 -0.00038 0.88608 D14 -3.13816 -0.00001 0.00127 -0.00146 -0.00019 -3.13836 D15 2.06185 0.00001 -0.00087 0.00004 -0.00082 2.06103 D16 -2.29333 0.00003 -0.00045 0.00023 -0.00022 -2.29355 D17 -0.03477 0.00001 -0.00018 0.00014 -0.00003 -0.03480 D18 -0.00076 0.00004 -0.00250 0.00162 -0.00088 -0.00164 D19 3.10998 0.00000 -0.00100 -0.00029 -0.00129 3.10869 D20 -3.10129 0.00002 -0.00095 -0.00011 -0.00106 -3.10235 D21 0.00945 -0.00002 0.00055 -0.00202 -0.00147 0.00799 D22 1.14396 -0.00003 0.00235 0.00142 0.00376 1.14772 D23 -1.99036 0.00001 0.00087 0.00519 0.00606 -1.98430 D24 -0.79915 0.00000 0.00305 0.00203 0.00507 -0.79408 D25 2.34972 0.00004 0.00157 0.00580 0.00737 2.35709 D26 -3.05512 0.00000 0.00275 0.00173 0.00449 -3.05063 D27 0.09375 0.00004 0.00128 0.00550 0.00678 0.10053 D28 -0.09501 -0.00002 -0.00478 -0.00276 -0.00754 -0.10255 D29 3.04389 -0.00003 -0.00615 -0.00535 -0.01150 3.03239 D30 3.03911 -0.00006 -0.00326 -0.00664 -0.00990 3.02921 D31 -0.10518 -0.00007 -0.00463 -0.00923 -0.01386 -0.11904 D32 3.13361 -0.00004 0.00080 -0.00317 -0.00237 3.13124 D33 -0.01601 -0.00001 0.00090 -0.00160 -0.00070 -0.01671 D34 0.00020 0.00000 -0.00086 0.00107 0.00021 0.00042 D35 3.13377 0.00003 -0.00076 0.00264 0.00188 3.13565 D36 -1.10377 0.00003 0.00327 0.00201 0.00529 -1.09848 D37 0.93681 0.00004 0.00334 0.00260 0.00594 0.94276 D38 -3.07994 0.00002 0.00287 0.00210 0.00497 -3.07497 D39 2.04041 0.00004 0.00460 0.00451 0.00911 2.04952 D40 -2.20219 0.00005 0.00466 0.00510 0.00976 -2.19243 D41 0.06424 0.00003 0.00419 0.00460 0.00879 0.07303 D42 -0.00290 0.00001 0.00049 0.00160 0.00209 -0.00081 D43 3.13855 -0.00001 0.00098 0.00061 0.00159 3.14014 D44 3.13574 0.00000 -0.00102 -0.00124 -0.00226 3.13347 D45 -0.00600 -0.00002 -0.00053 -0.00223 -0.00277 -0.00876 D46 1.09766 -0.00003 0.00104 -0.00211 -0.00107 1.09659 D47 -2.01528 0.00000 -0.00035 -0.00033 -0.00069 -2.01596 D48 -0.91115 -0.00003 0.00072 -0.00197 -0.00125 -0.91240 D49 2.25910 0.00000 -0.00068 -0.00019 -0.00086 2.25824 D50 3.11039 -0.00002 0.00129 -0.00154 -0.00025 3.11013 D51 -0.00255 0.00002 -0.00011 0.00024 0.00013 -0.00242 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.028802 0.001800 NO RMS Displacement 0.006972 0.001200 NO Predicted change in Energy=-3.273231D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.329020 0.486447 -0.682897 2 8 0 0.534982 -0.952656 -1.106162 3 8 0 2.686425 0.230978 -0.221550 4 6 0 0.475133 -0.342314 1.713417 5 6 0 0.302188 0.862380 0.847037 6 6 0 -1.101665 0.944886 0.305720 7 6 0 -1.590277 -0.356994 -0.216340 8 6 0 -0.494695 -1.424839 -0.206160 9 6 0 0.074238 -1.511463 1.187532 10 1 0 0.938331 -0.220063 2.685602 11 1 0 0.649057 1.797448 1.322053 12 1 0 -0.795558 -2.394860 -0.649284 13 1 0 0.153492 -2.477532 1.663652 14 6 0 -1.802597 2.082055 0.298342 15 1 0 -2.806406 2.160312 -0.094399 16 1 0 -1.430229 3.017667 0.688165 17 6 0 -2.827662 -0.607481 -0.643961 18 1 0 -3.618489 0.130286 -0.652854 19 1 0 -3.144541 -1.571053 -1.018966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.697253 0.000000 3 O 1.456247 2.610026 0.000000 4 C 2.675498 2.885502 2.993755 0.000000 5 C 1.880534 2.676478 2.687961 1.493925 0.000000 6 C 2.663786 2.876228 3.890669 2.474831 1.506862 7 C 3.074307 2.379773 4.316934 2.826676 2.489793 8 C 2.684442 1.446787 3.586292 2.407738 2.641139 9 C 3.010752 2.405323 3.441676 1.343199 2.408948 10 H 3.463897 3.882892 3.422105 1.083808 2.226361 11 H 2.490161 3.670465 2.997901 2.182200 1.104677 12 H 3.580069 2.014702 4.382030 3.377863 3.748818 13 H 3.958956 3.184752 4.160020 2.159881 3.441509 14 C 3.649085 4.079997 4.883451 3.614977 2.493751 15 H 4.499989 4.677511 5.823203 4.505533 3.497754 16 H 3.987523 4.779658 5.053718 3.996376 2.769797 17 C 4.298395 3.411766 5.593443 4.066449 3.765572 18 H 4.960403 4.316199 6.320451 4.751877 4.261144 19 H 4.935484 3.732145 6.154946 4.698698 4.613405 6 7 8 9 10 6 C 0.000000 7 C 1.485322 0.000000 8 C 2.499205 1.529933 0.000000 9 C 2.862515 2.464602 1.507834 0.000000 10 H 3.344029 3.851477 3.444899 2.158375 0.000000 11 H 2.196548 3.467405 3.745228 3.361162 2.452203 12 H 3.487067 2.229779 1.108070 2.216038 4.342531 13 H 3.890031 3.327429 2.241541 1.079936 2.599331 14 C 1.335857 2.501787 3.776696 4.150487 4.302493 15 H 2.131548 2.798333 4.267294 4.839771 5.236186 16 H 2.133223 3.497440 4.627191 4.798522 4.481376 17 C 2.508148 1.332939 2.510474 3.548602 5.041705 18 H 2.813688 2.131110 3.517960 4.440562 5.659739 19 H 3.501155 2.129292 2.775557 3.902912 5.676164 11 12 13 14 15 11 H 0.000000 12 H 4.852683 0.000000 13 H 4.317144 2.501440 0.000000 14 C 2.672002 4.685605 5.145891 0.000000 15 H 3.752096 5.010090 5.775927 1.080741 0.000000 16 H 2.492826 5.611330 5.801462 1.079810 1.800368 17 C 4.662239 2.706326 4.208260 3.028581 2.821905 18 H 4.989152 3.787521 5.137583 2.830484 2.256625 19 H 5.587357 2.516555 4.346857 4.108687 3.859047 16 17 18 19 16 H 0.000000 17 C 4.107198 0.000000 18 H 3.863131 1.081567 0.000000 19 H 5.187438 1.081439 1.803668 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 16 0 1.368241 0.428054 -0.769381 2 8 0 0.614786 -1.074692 -1.003324 3 8 0 2.733114 0.271094 -0.286537 4 6 0 0.542181 -0.114722 1.716843 5 6 0 0.333617 0.965458 0.706139 6 6 0 -1.072893 0.939500 0.166058 7 6 0 -1.525111 -0.431109 -0.184813 8 6 0 -0.399572 -1.457976 -0.045533 9 6 0 0.173862 -1.351744 1.344953 10 1 0 1.003293 0.142379 2.663371 11 1 0 0.654511 1.962424 1.057419 12 1 0 -0.673431 -2.484281 -0.361001 13 1 0 0.281348 -2.247269 1.938874 14 6 0 -1.805911 2.046522 0.018744 15 1 0 -2.812178 2.046343 -0.375501 16 1 0 -1.459684 3.033972 0.285312 17 6 0 -2.755562 -0.768218 -0.570915 18 1 0 -3.567075 -0.059947 -0.668811 19 1 0 -3.045503 -1.779964 -0.819541 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647863 0.9797895 0.8640385 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 351.2230184256 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001838 0.000014 0.000437 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) = -0.340869016862E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-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 16 -0.000072917 -0.000108234 -0.000097862 2 8 -0.000092920 0.000062996 0.000084959 3 8 0.000097055 0.000042237 0.000011474 4 6 0.000022509 -0.000045938 -0.000018227 5 6 -0.000080288 0.000007725 0.000040964 6 6 0.000072847 -0.000021641 0.000050381 7 6 -0.000047802 0.000019905 0.000009225 8 6 0.000105874 -0.000067188 -0.000072139 9 6 -0.000026677 0.000050970 0.000018880 10 1 -0.000007591 0.000003996 -0.000006637 11 1 -0.000027293 -0.000014817 0.000029638 12 1 0.000032518 0.000015381 -0.000003821 13 1 -0.000011157 0.000002848 0.000000531 14 6 0.000052554 0.000048420 -0.000131763 15 1 -0.000013671 -0.000007754 0.000019355 16 1 -0.000019041 -0.000009691 0.000032435 17 6 0.000011403 0.000009022 0.000039131 18 1 -0.000002496 0.000001932 0.000008728 19 1 0.000007094 0.000009833 -0.000015252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131763 RMS 0.000048627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099980 RMS 0.000025165 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= -3.81D-06 DEPred=-3.27D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 5.0454D-01 1.1498D-01 Trust test= 1.16D+00 RLast= 3.83D-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 0.05117 0.05434 0.07322 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 0.29081 0.30084 Eigenvalues --- 0.31336 0.32307 0.32811 0.33168 0.34400 Eigenvalues --- 0.35540 0.35803 0.35819 0.35904 0.36000 Eigenvalues --- 0.36014 0.37384 0.51665 0.58147 0.59155 Eigenvalues --- 0.93684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.92858824D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19749 -0.20260 0.00511 Iteration 1 RMS(Cart)= 0.00273977 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20734 -0.00005 -0.00006 -0.00017 -0.00023 3.20711 R2 2.75191 0.00009 0.00000 0.00008 0.00008 2.75199 R3 3.55369 0.00006 -0.00002 0.00015 0.00013 3.55383 R4 2.73403 -0.00010 0.00002 -0.00022 -0.00021 2.73383 R5 2.82311 0.00000 0.00009 0.00001 0.00010 2.82321 R6 2.53828 -0.00003 0.00001 -0.00008 -0.00007 2.53820 R7 2.04810 -0.00001 0.00000 -0.00003 -0.00003 2.04807 R8 2.84756 -0.00008 -0.00002 -0.00022 -0.00024 2.84731 R9 2.08754 -0.00001 -0.00001 -0.00003 -0.00003 2.08750 R10 2.80685 -0.00003 0.00004 -0.00006 -0.00002 2.80683 R11 2.52440 0.00002 -0.00001 0.00003 0.00003 2.52443 R12 2.89115 0.00003 0.00001 0.00012 0.00013 2.89129 R13 2.51889 -0.00003 0.00001 -0.00010 -0.00009 2.51880 R14 2.84939 0.00000 0.00006 -0.00014 -0.00008 2.84931 R15 2.09395 -0.00002 0.00000 -0.00008 -0.00008 2.09387 R16 2.04078 0.00000 0.00000 -0.00001 -0.00002 2.04077 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 2.04386 0.00000 -0.00001 0.00000 -0.00001 2.04386 R20 2.04362 -0.00001 0.00000 -0.00002 -0.00003 2.04360 A1 1.94587 0.00004 -0.00009 0.00060 0.00051 1.94638 A2 1.68800 -0.00003 -0.00010 -0.00020 -0.00030 1.68770 A3 1.86116 0.00002 -0.00007 0.00019 0.00012 1.86128 A4 2.04267 0.00004 0.00010 0.00032 0.00042 2.04309 A5 2.02673 -0.00001 -0.00001 0.00010 0.00009 2.02682 A6 2.07000 0.00000 0.00002 -0.00009 -0.00007 2.06993 A7 2.18576 0.00001 -0.00001 -0.00001 -0.00002 2.18575 A8 1.82079 0.00001 -0.00036 0.00009 -0.00027 1.82052 A9 1.80019 -0.00004 0.00022 -0.00064 -0.00042 1.79977 A10 1.92580 0.00002 0.00004 0.00033 0.00037 1.92617 A11 1.93943 0.00002 0.00011 0.00036 0.00046 1.93989 A12 1.97889 0.00000 0.00006 -0.00011 -0.00005 1.97884 A13 1.98303 -0.00002 -0.00008 -0.00004 -0.00013 1.98291 A14 1.96573 0.00001 0.00002 0.00000 0.00002 1.96574 A15 2.13818 0.00001 0.00001 0.00008 0.00009 2.13828 A16 2.17923 -0.00002 -0.00003 -0.00009 -0.00012 2.17911 A17 1.95396 -0.00001 -0.00010 -0.00006 -0.00016 1.95380 A18 2.19303 -0.00002 0.00005 -0.00009 -0.00004 2.19298 A19 2.13618 0.00004 0.00004 0.00015 0.00020 2.13637 A20 1.85221 -0.00003 0.00009 0.00008 0.00017 1.85238 A21 1.90201 0.00003 0.00023 0.00014 0.00037 1.90238 A22 1.80306 -0.00001 -0.00003 -0.00011 -0.00013 1.80292 A23 1.89278 -0.00002 -0.00037 -0.00044 -0.00081 1.89196 A24 1.99755 0.00002 0.00006 0.00027 0.00033 1.99788 A25 2.00622 0.00000 0.00006 0.00009 0.00015 2.00637 A26 2.00919 0.00001 -0.00001 -0.00002 -0.00002 2.00917 A27 2.19461 0.00000 -0.00001 0.00004 0.00003 2.19464 A28 2.07897 -0.00001 0.00001 -0.00001 0.00000 2.07898 A29 2.15436 -0.00001 -0.00002 -0.00005 -0.00007 2.15429 A30 2.15874 0.00001 0.00002 0.00005 0.00007 2.15881 A31 1.97007 0.00000 0.00000 -0.00001 -0.00001 1.97006 A32 2.15702 0.00000 0.00000 -0.00003 -0.00004 2.15699 A33 2.15399 0.00000 0.00000 0.00000 0.00001 2.15400 A34 1.97217 0.00000 0.00000 0.00003 0.00003 1.97220 D1 1.86779 0.00001 -0.00162 -0.00017 -0.00179 1.86600 D2 -0.06718 -0.00001 -0.00147 -0.00046 -0.00193 -0.06911 D3 1.00743 -0.00001 0.00099 0.00007 0.00106 1.00848 D4 -1.02067 -0.00002 0.00092 -0.00010 0.00082 -1.01985 D5 3.13857 0.00001 0.00088 0.00016 0.00103 3.13961 D6 -0.99700 -0.00004 0.00114 -0.00056 0.00059 -0.99642 D7 -3.02510 -0.00006 0.00107 -0.00073 0.00035 -3.02475 D8 1.13415 -0.00003 0.00103 -0.00047 0.00056 1.13471 D9 1.10885 0.00000 0.00098 0.00009 0.00107 1.10993 D10 -0.92619 0.00003 0.00125 0.00050 0.00175 -0.92443 D11 -3.06704 0.00001 0.00108 0.00038 0.00146 -3.06557 D12 -1.04252 0.00002 -0.00020 0.00027 0.00007 -1.04246 D13 0.88608 -0.00001 -0.00008 -0.00028 -0.00036 0.88572 D14 -3.13836 -0.00001 -0.00005 -0.00013 -0.00018 -3.13853 D15 2.06103 0.00002 -0.00016 0.00032 0.00016 2.06119 D16 -2.29355 0.00000 -0.00004 -0.00023 -0.00027 -2.29382 D17 -0.03480 -0.00001 -0.00001 -0.00008 -0.00008 -0.03488 D18 -0.00164 0.00001 -0.00015 -0.00030 -0.00045 -0.00209 D19 3.10869 0.00001 -0.00025 0.00025 0.00000 3.10869 D20 -3.10235 0.00001 -0.00020 -0.00035 -0.00055 -3.10290 D21 0.00799 0.00000 -0.00029 0.00019 -0.00010 0.00789 D22 1.14772 0.00002 0.00072 0.00172 0.00245 1.15017 D23 -1.98430 0.00002 0.00119 0.00230 0.00349 -1.98081 D24 -0.79408 0.00002 0.00098 0.00181 0.00278 -0.79129 D25 2.35709 0.00002 0.00144 0.00238 0.00382 2.36091 D26 -3.05063 0.00002 0.00086 0.00169 0.00255 -3.04808 D27 0.10053 0.00002 0.00133 0.00227 0.00359 0.10413 D28 -0.10255 -0.00002 -0.00145 -0.00231 -0.00376 -0.10631 D29 3.03239 -0.00002 -0.00222 -0.00218 -0.00440 3.02799 D30 3.02921 -0.00003 -0.00193 -0.00290 -0.00483 3.02438 D31 -0.11904 -0.00002 -0.00270 -0.00277 -0.00547 -0.12451 D32 3.13124 0.00002 -0.00048 0.00056 0.00009 3.13133 D33 -0.01671 -0.00004 -0.00015 -0.00163 -0.00178 -0.01849 D34 0.00042 0.00002 0.00005 0.00121 0.00126 0.00167 D35 3.13565 -0.00003 0.00038 -0.00099 -0.00061 3.13504 D36 -1.09848 0.00000 0.00102 0.00162 0.00264 -1.09584 D37 0.94276 0.00001 0.00115 0.00160 0.00275 0.94551 D38 -3.07497 0.00001 0.00096 0.00156 0.00252 -3.07245 D39 2.04952 -0.00001 0.00176 0.00150 0.00326 2.05278 D40 -2.19243 0.00000 0.00189 0.00148 0.00337 -2.18906 D41 0.07303 0.00001 0.00170 0.00144 0.00314 0.07617 D42 -0.00081 -0.00001 0.00041 -0.00041 0.00000 -0.00081 D43 3.14014 -0.00002 0.00031 -0.00059 -0.00028 3.13986 D44 3.13347 0.00000 -0.00044 -0.00027 -0.00071 3.13277 D45 -0.00876 -0.00001 -0.00054 -0.00045 -0.00099 -0.00975 D46 1.09659 -0.00003 -0.00022 -0.00014 -0.00036 1.09622 D47 -2.01596 -0.00002 -0.00013 -0.00065 -0.00078 -2.01675 D48 -0.91240 0.00000 -0.00025 -0.00007 -0.00032 -0.91272 D49 2.25824 0.00001 -0.00016 -0.00058 -0.00074 2.25749 D50 3.11013 -0.00001 -0.00006 -0.00012 -0.00019 3.10995 D51 -0.00242 -0.00001 0.00003 -0.00063 -0.00061 -0.00302 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011632 0.001800 NO RMS Displacement 0.002740 0.001200 NO Predicted change in Energy=-5.888696D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.329855 0.487951 -0.681194 2 8 0 0.535151 -0.949868 -1.107081 3 8 0 2.686848 0.231558 -0.219009 4 6 0 0.474337 -0.343514 1.713405 5 6 0 0.301580 0.862172 0.848277 6 6 0 -1.101448 0.945049 0.305241 7 6 0 -1.590436 -0.357093 -0.215782 8 6 0 -0.494032 -1.424213 -0.207827 9 6 0 0.074389 -1.512231 1.185941 10 1 0 0.936630 -0.222130 2.686112 11 1 0 0.647530 1.796804 1.324777 12 1 0 -0.793991 -2.393769 -0.652480 13 1 0 0.153685 -2.478794 1.661032 14 6 0 -1.801195 2.082937 0.294504 15 1 0 -2.804504 2.161262 -0.099515 16 1 0 -1.428971 3.018705 0.684068 17 6 0 -2.828735 -0.608396 -0.640113 18 1 0 -3.620103 0.128809 -0.646699 19 1 0 -3.145842 -1.572036 -1.014710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.697132 0.000000 3 O 1.456290 2.610409 0.000000 4 C 2.675322 2.885568 2.993349 0.000000 5 C 1.880604 2.676092 2.688174 1.493978 0.000000 6 C 2.663311 2.874686 3.890385 2.475161 1.506733 7 C 3.075517 2.379898 4.317601 2.825816 2.489689 8 C 2.684588 1.446678 3.586042 2.407651 2.641195 9 C 3.010501 2.405515 3.440876 1.343160 2.409030 10 H 3.463754 3.883182 3.421817 1.083793 2.226351 11 H 2.490499 3.670254 2.998681 2.182198 1.104659 12 H 3.579924 2.014480 4.381378 3.377812 3.748826 13 H 3.958658 3.185212 4.159024 2.159858 3.441584 14 C 3.646840 4.076869 4.881990 3.616489 2.493711 15 H 4.497916 4.674143 5.821768 4.506815 3.497671 16 H 3.984944 4.776563 5.052099 3.998329 2.769910 17 C 4.300876 3.413267 5.595043 4.064419 3.765202 18 H 4.963090 4.317596 6.322271 4.749487 4.260560 19 H 4.938284 3.734346 6.156815 4.696550 4.613113 6 7 8 9 10 6 C 0.000000 7 C 1.485311 0.000000 8 C 2.499119 1.530003 0.000000 9 C 2.862944 2.463902 1.507792 0.000000 10 H 3.344341 3.850360 3.444805 2.158318 0.000000 11 H 2.196330 3.467144 3.745262 3.361172 2.452123 12 H 3.487042 2.230040 1.108030 2.216073 4.342495 13 H 3.890531 3.326561 2.241498 1.079928 2.599294 14 C 1.335871 2.501711 3.776389 4.151832 4.304510 15 H 2.131526 2.798141 4.266807 4.840968 5.237973 16 H 2.133267 3.497401 4.626998 4.800141 4.484112 17 C 2.508068 1.332890 2.510631 3.546762 5.038944 18 H 2.813549 2.131042 3.518069 4.438564 5.656377 19 H 3.501076 2.129240 2.775790 3.900812 5.673175 11 12 13 14 15 11 H 0.000000 12 H 4.852672 0.000000 13 H 4.317139 2.501530 0.000000 14 C 2.672001 4.685311 5.147655 0.000000 15 H 3.752063 5.009615 5.777589 1.080748 0.000000 16 H 2.493072 5.611099 5.803599 1.079801 1.800361 17 C 4.661566 2.707009 4.205769 3.028634 2.822027 18 H 4.988148 3.788185 5.134851 2.830708 2.257316 19 H 5.586766 2.517472 4.343811 4.108643 3.858965 16 17 18 19 16 H 0.000000 17 C 4.107146 0.000000 18 H 3.863094 1.081562 0.000000 19 H 5.187330 1.081426 1.803671 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 16 0 1.369070 0.429848 -0.767475 2 8 0 0.613642 -1.070846 -1.007270 3 8 0 2.733524 0.269914 -0.284289 4 6 0 0.541491 -0.120557 1.716376 5 6 0 0.333773 0.963115 0.709163 6 6 0 -1.072052 0.939642 0.167545 7 6 0 -1.525818 -0.429980 -0.185130 8 6 0 -0.400291 -1.457596 -0.050587 9 6 0 0.173025 -1.356216 1.340265 10 1 0 1.002115 0.133307 2.663997 11 1 0 0.654642 1.958786 1.064061 12 1 0 -0.674157 -2.482698 -0.369794 13 1 0 0.279951 -2.253724 1.931272 14 6 0 -1.803039 2.047903 0.019334 15 1 0 -2.808887 2.049314 -0.375993 16 1 0 -1.456105 3.034612 0.287689 17 6 0 -2.757502 -0.765681 -0.568347 18 1 0 -3.568979 -0.056826 -0.662194 19 1 0 -3.048540 -1.776675 -0.818685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654345 0.9798865 0.8638735 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 351.2296801151 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001221 0.000029 0.000338 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) = -0.340876737452E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-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 16 -0.000032394 -0.000074091 -0.000087278 2 8 -0.000026237 0.000045600 0.000053253 3 8 0.000033218 0.000039131 0.000000395 4 6 0.000019703 0.000026494 -0.000002985 5 6 -0.000007722 -0.000019176 0.000077869 6 6 0.000023406 0.000002366 0.000012378 7 6 -0.000004567 -0.000001942 -0.000024489 8 6 0.000035825 -0.000029478 -0.000053048 9 6 -0.000016746 -0.000001099 0.000029188 10 1 0.000005692 0.000005052 -0.000001432 11 1 -0.000004618 -0.000012923 0.000024536 12 1 0.000003867 0.000008523 -0.000004496 13 1 -0.000003868 -0.000003177 0.000004624 14 6 -0.000003851 0.000009250 0.000002158 15 1 0.000003551 0.000003694 -0.000018891 16 1 0.000001949 0.000000549 -0.000010616 17 6 -0.000017909 -0.000001540 -0.000006143 18 1 -0.000008371 0.000001454 0.000009066 19 1 -0.000000931 0.000001314 -0.000004088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087278 RMS 0.000026344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056834 RMS 0.000016178 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= -7.72D-07 DEPred=-5.89D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.51D-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 --- 0.03463 0.04937 0.05121 0.05351 0.07044 Eigenvalues --- 0.08081 0.08179 0.10612 0.11778 0.12532 Eigenvalues --- 0.14166 0.15971 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.17968 0.21015 0.21552 Eigenvalues --- 0.24945 0.25040 0.28061 0.29032 0.30751 Eigenvalues --- 0.31249 0.32017 0.32808 0.33168 0.34243 Eigenvalues --- 0.35546 0.35805 0.35824 0.35903 0.36007 Eigenvalues --- 0.36014 0.37147 0.51980 0.58138 0.59469 Eigenvalues --- 0.93449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.05463524D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45490 -0.32767 -0.31941 0.19218 Iteration 1 RMS(Cart)= 0.00200039 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20711 -0.00004 -0.00012 -0.00012 -0.00024 3.20688 R2 2.75199 0.00002 0.00007 -0.00002 0.00005 2.75204 R3 3.55383 0.00006 0.00013 0.00016 0.00029 3.55412 R4 2.73383 -0.00004 -0.00011 -0.00006 -0.00017 2.73366 R5 2.82321 -0.00002 0.00011 -0.00017 -0.00006 2.82315 R6 2.53820 0.00002 -0.00004 0.00004 0.00000 2.53820 R7 2.04807 0.00000 -0.00001 0.00001 0.00000 2.04807 R8 2.84731 0.00000 -0.00019 0.00016 -0.00003 2.84728 R9 2.08750 0.00000 -0.00002 0.00000 -0.00002 2.08748 R10 2.80683 0.00001 0.00005 0.00003 0.00008 2.80691 R11 2.52443 0.00001 0.00001 0.00003 0.00004 2.52447 R12 2.89129 0.00001 0.00015 -0.00003 0.00012 2.89140 R13 2.51880 0.00003 0.00001 -0.00001 0.00000 2.51879 R14 2.84931 0.00004 0.00001 0.00005 0.00006 2.84938 R15 2.09387 -0.00001 -0.00003 -0.00002 -0.00006 2.09382 R16 2.04077 0.00000 0.00000 0.00002 0.00001 2.04078 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 2.04386 0.00001 0.00001 0.00001 0.00002 2.04387 R20 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 A1 1.94638 0.00003 0.00038 0.00032 0.00070 1.94708 A2 1.68770 -0.00002 -0.00014 -0.00009 -0.00022 1.68748 A3 1.86128 0.00000 0.00015 -0.00007 0.00008 1.86136 A4 2.04309 0.00003 0.00023 0.00017 0.00040 2.04349 A5 2.02682 -0.00001 0.00005 0.00003 0.00009 2.02690 A6 2.06993 0.00000 -0.00002 -0.00008 -0.00010 2.06982 A7 2.18575 0.00001 -0.00001 0.00004 0.00002 2.18577 A8 1.82052 0.00002 -0.00004 0.00018 0.00013 1.82066 A9 1.79977 -0.00004 -0.00028 -0.00053 -0.00082 1.79895 A10 1.92617 0.00001 0.00021 0.00012 0.00033 1.92650 A11 1.93989 0.00002 0.00023 0.00024 0.00047 1.94036 A12 1.97884 -0.00001 -0.00001 -0.00021 -0.00022 1.97862 A13 1.98291 0.00000 -0.00012 0.00018 0.00006 1.98297 A14 1.96574 0.00001 0.00002 0.00002 0.00004 1.96579 A15 2.13828 0.00000 0.00000 0.00007 0.00007 2.13835 A16 2.17911 -0.00001 -0.00004 -0.00009 -0.00013 2.17898 A17 1.95380 -0.00002 -0.00007 -0.00009 -0.00015 1.95365 A18 2.19298 0.00000 -0.00004 0.00002 -0.00002 2.19297 A19 2.13637 0.00002 0.00011 0.00006 0.00016 2.13654 A20 1.85238 -0.00002 -0.00002 0.00009 0.00007 1.85245 A21 1.90238 0.00001 0.00028 -0.00011 0.00017 1.90255 A22 1.80292 0.00000 -0.00010 0.00005 -0.00005 1.80287 A23 1.89196 0.00001 -0.00041 -0.00003 -0.00044 1.89152 A24 1.99788 0.00000 0.00021 -0.00006 0.00015 1.99803 A25 2.00637 0.00000 0.00008 0.00007 0.00014 2.00651 A26 2.00917 0.00000 -0.00002 -0.00001 -0.00002 2.00915 A27 2.19464 0.00000 0.00000 0.00001 0.00001 2.19465 A28 2.07898 0.00000 0.00000 0.00001 0.00001 2.07899 A29 2.15429 0.00000 -0.00004 -0.00001 -0.00004 2.15425 A30 2.15881 0.00000 0.00003 0.00001 0.00005 2.15886 A31 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A32 2.15699 0.00000 -0.00001 -0.00001 -0.00002 2.15697 A33 2.15400 0.00000 0.00001 0.00000 0.00002 2.15402 A34 1.97220 0.00000 0.00000 0.00000 0.00000 1.97220 D1 1.86600 0.00001 -0.00015 0.00020 0.00005 1.86605 D2 -0.06911 0.00001 -0.00036 0.00024 -0.00013 -0.06923 D3 1.00848 -0.00001 0.00014 -0.00020 -0.00006 1.00842 D4 -1.01985 -0.00002 0.00002 -0.00033 -0.00031 -1.02016 D5 3.13961 0.00000 0.00022 -0.00029 -0.00007 3.13954 D6 -0.99642 -0.00003 -0.00026 -0.00049 -0.00075 -0.99717 D7 -3.02475 -0.00004 -0.00038 -0.00061 -0.00100 -3.02575 D8 1.13471 -0.00002 -0.00018 -0.00058 -0.00076 1.13395 D9 1.10993 0.00001 0.00013 -0.00018 -0.00005 1.10988 D10 -0.92443 0.00001 0.00048 -0.00014 0.00034 -0.92409 D11 -3.06557 0.00000 0.00031 -0.00019 0.00012 -3.06545 D12 -1.04246 0.00002 -0.00028 0.00025 -0.00003 -1.04249 D13 0.88572 -0.00002 -0.00053 -0.00018 -0.00070 0.88501 D14 -3.13853 -0.00001 -0.00050 0.00011 -0.00040 -3.13893 D15 2.06119 0.00002 0.00024 -0.00010 0.00014 2.06133 D16 -2.29382 -0.00001 -0.00001 -0.00053 -0.00053 -2.29436 D17 -0.03488 -0.00001 0.00001 -0.00024 -0.00023 -0.03511 D18 -0.00209 0.00001 0.00047 -0.00024 0.00023 -0.00187 D19 3.10869 0.00000 0.00015 0.00007 0.00022 3.10891 D20 -3.10290 0.00001 -0.00009 0.00013 0.00005 -3.10285 D21 0.00789 0.00000 -0.00041 0.00045 0.00005 0.00793 D22 1.15017 0.00001 0.00085 0.00088 0.00173 1.15190 D23 -1.98081 0.00002 0.00208 0.00109 0.00318 -1.97763 D24 -0.79129 0.00000 0.00095 0.00085 0.00180 -0.78950 D25 2.36091 0.00001 0.00218 0.00106 0.00325 2.36416 D26 -3.04808 0.00000 0.00087 0.00077 0.00164 -3.04644 D27 0.10413 0.00001 0.00210 0.00099 0.00309 0.10721 D28 -0.10631 -0.00001 -0.00117 -0.00103 -0.00219 -0.10850 D29 3.02799 -0.00001 -0.00153 -0.00119 -0.00272 3.02526 D30 3.02438 -0.00002 -0.00243 -0.00125 -0.00368 3.02070 D31 -0.12451 -0.00002 -0.00280 -0.00141 -0.00421 -0.12872 D32 3.13133 -0.00002 -0.00051 -0.00081 -0.00133 3.13000 D33 -0.01849 0.00000 -0.00118 0.00036 -0.00082 -0.01931 D34 0.00167 -0.00001 0.00087 -0.00057 0.00030 0.00197 D35 3.13504 0.00001 0.00020 0.00061 0.00081 3.13585 D36 -1.09584 -0.00001 0.00084 0.00069 0.00153 -1.09431 D37 0.94551 -0.00001 0.00096 0.00059 0.00155 0.94706 D38 -3.07245 0.00000 0.00087 0.00061 0.00148 -3.07097 D39 2.05278 -0.00001 0.00119 0.00085 0.00204 2.05482 D40 -2.18906 -0.00001 0.00131 0.00075 0.00206 -2.18700 D41 0.07617 0.00000 0.00123 0.00077 0.00199 0.07817 D42 -0.00081 -0.00001 0.00011 -0.00041 -0.00029 -0.00110 D43 3.13986 0.00000 -0.00023 0.00021 -0.00002 3.13984 D44 3.13277 -0.00001 -0.00029 -0.00059 -0.00088 3.13189 D45 -0.00975 0.00000 -0.00063 0.00003 -0.00061 -0.01036 D46 1.09622 -0.00002 -0.00063 0.00010 -0.00053 1.09570 D47 -2.01675 -0.00001 -0.00033 -0.00019 -0.00052 -2.01727 D48 -0.91272 0.00000 -0.00053 0.00007 -0.00046 -0.91318 D49 2.25749 0.00000 -0.00023 -0.00022 -0.00046 2.25704 D50 3.10995 -0.00001 -0.00052 0.00013 -0.00039 3.10956 D51 -0.00302 0.00000 -0.00023 -0.00017 -0.00039 -0.00341 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008533 0.001800 NO RMS Displacement 0.002000 0.001200 NO Predicted change in Energy=-2.857359D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.329665 0.489340 -0.680277 2 8 0 0.535242 -0.948149 -1.107299 3 8 0 2.686978 0.233810 -0.218478 4 6 0 0.474004 -0.344656 1.713664 5 6 0 0.301121 0.861766 0.849643 6 6 0 -1.101413 0.944968 0.305429 7 6 0 -1.590625 -0.357254 -0.215309 8 6 0 -0.493715 -1.423953 -0.208699 9 6 0 0.074338 -1.513013 1.185188 10 1 0 0.936052 -0.223949 2.686569 11 1 0 0.646559 1.795944 1.327378 12 1 0 -0.793119 -2.393132 -0.654471 13 1 0 0.153613 -2.479944 1.659547 14 6 0 -1.800135 2.083479 0.291982 15 1 0 -2.802641 2.162165 -0.104030 16 1 0 -1.427687 3.019510 0.680670 17 6 0 -2.829481 -0.608964 -0.637763 18 1 0 -3.621257 0.127829 -0.642564 19 1 0 -3.146753 -1.572592 -1.012233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.697006 0.000000 3 O 1.456315 2.610938 0.000000 4 C 2.675567 2.885444 2.994169 0.000000 5 C 1.880760 2.675860 2.688406 1.493946 0.000000 6 C 2.662584 2.873732 3.890004 2.475519 1.506716 7 C 3.075876 2.379940 4.318247 2.825560 2.489746 8 C 2.684733 1.446591 3.586793 2.407663 2.641280 9 C 3.010851 2.405618 3.442028 1.343160 2.409065 10 H 3.464010 3.883110 3.422657 1.083790 2.226255 11 H 2.490888 3.670162 2.998874 2.182009 1.104648 12 H 3.579878 2.014342 4.382008 3.377857 3.748877 13 H 3.959106 3.185509 4.160454 2.159869 3.441617 14 C 3.644477 4.074646 4.880167 3.617835 2.493762 15 H 4.495149 4.671410 5.819586 4.508278 3.497695 16 H 3.982076 4.774123 5.049660 4.000140 2.770053 17 C 4.301927 3.414216 5.596194 4.063506 3.765115 18 H 4.964246 4.318587 6.323362 4.748285 4.260327 19 H 4.939644 3.735781 6.158373 4.695554 4.613081 6 7 8 9 10 6 C 0.000000 7 C 1.485354 0.000000 8 C 2.499082 1.530066 0.000000 9 C 2.863221 2.463589 1.507825 0.000000 10 H 3.344766 3.850034 3.444825 2.158329 0.000000 11 H 2.196349 3.467151 3.745330 3.361079 2.451770 12 H 3.487028 2.230174 1.108000 2.216175 4.342572 13 H 3.890854 3.326148 2.241538 1.079933 2.599327 14 C 1.335889 2.501683 3.776174 4.152857 4.306389 15 H 2.131526 2.798007 4.266420 4.842110 5.240115 16 H 2.133304 3.497408 4.626840 4.801498 4.486749 17 C 2.508093 1.332887 2.510798 3.545789 5.037723 18 H 2.813541 2.131037 3.518207 4.437393 5.654726 19 H 3.501108 2.129241 2.776035 3.899697 5.671796 11 12 13 14 15 11 H 0.000000 12 H 4.852706 0.000000 13 H 4.317007 2.501702 0.000000 14 C 2.672272 4.685072 5.148999 0.000000 15 H 3.752337 5.009182 5.779171 1.080757 0.000000 16 H 2.493560 5.610880 5.805403 1.079792 1.800359 17 C 4.661353 2.707454 4.204408 3.028733 2.822188 18 H 4.987738 3.788634 5.133209 2.830976 2.258024 19 H 5.586594 2.518109 4.342132 4.108675 3.858971 16 17 18 19 16 H 0.000000 17 C 4.107203 0.000000 18 H 3.863226 1.081571 0.000000 19 H 5.187342 1.081420 1.803674 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 16 0 1.369282 0.431111 -0.766070 2 8 0 0.612681 -1.068183 -1.010004 3 8 0 2.733891 0.269725 -0.283732 4 6 0 0.541165 -0.126049 1.716359 5 6 0 0.334315 0.960690 0.712324 6 6 0 -1.071064 0.939834 0.169489 7 6 0 -1.526371 -0.428697 -0.185610 8 6 0 -0.401333 -1.457390 -0.054536 9 6 0 0.171777 -1.360360 1.336746 10 1 0 1.001830 0.124832 2.664751 11 1 0 0.655648 1.955032 1.070481 12 1 0 -0.675647 -2.481339 -0.376938 13 1 0 0.277846 -2.259602 1.925278 14 6 0 -1.799991 2.049401 0.020736 15 1 0 -2.805058 2.052700 -0.376586 16 1 0 -1.451891 3.035401 0.290145 17 6 0 -2.758928 -0.762643 -0.567545 18 1 0 -3.570121 -0.053027 -0.658132 19 1 0 -3.051105 -1.772835 -0.819763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654108 0.9799938 0.8638254 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 351.2281116516 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001109 0.000001 0.000368 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) = -0.340880397441E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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 16 0.000009970 -0.000033801 -0.000033883 2 8 0.000028596 0.000016718 0.000012350 3 8 -0.000027568 0.000019183 -0.000007814 4 6 -0.000005455 0.000032096 -0.000013906 5 6 -0.000003195 -0.000022074 0.000067029 6 6 0.000006709 0.000014548 -0.000030692 7 6 0.000002356 -0.000010183 0.000000113 8 6 -0.000018056 0.000017287 0.000000357 9 6 0.000007109 -0.000015482 0.000002913 10 1 0.000008450 -0.000001913 0.000002382 11 1 0.000000775 -0.000004704 0.000003788 12 1 -0.000007633 0.000001120 -0.000000922 13 1 -0.000001929 0.000000591 0.000000810 14 6 0.000009176 -0.000007706 -0.000007779 15 1 -0.000000431 -0.000000792 0.000001313 16 1 -0.000000661 -0.000002542 0.000004286 17 6 -0.000007104 -0.000005163 0.000007229 18 1 -0.000001329 0.000002117 -0.000002715 19 1 0.000000221 0.000000697 -0.000004861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067029 RMS 0.000015608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031538 RMS 0.000007731 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= -3.66D-07 DEPred=-2.86D-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 0.01330 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 --- 0.14084 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 0.30713 Eigenvalues --- 0.31336 0.32048 0.32816 0.33168 0.34137 Eigenvalues --- 0.35552 0.35800 0.35822 0.35903 0.36007 Eigenvalues --- 0.36014 0.37522 0.51965 0.58227 0.59405 Eigenvalues --- 0.94183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.82189214D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28520 -0.25326 -0.13418 0.11794 -0.01571 Iteration 1 RMS(Cart)= 0.00036596 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.20688 -0.00003 -0.00005 -0.00005 -0.00010 3.20678 R2 2.75204 -0.00003 0.00001 -0.00005 -0.00004 2.75200 R3 3.55412 0.00002 0.00009 0.00008 0.00017 3.55429 R4 2.73366 0.00001 -0.00006 0.00008 0.00002 2.73368 R5 2.82315 -0.00003 -0.00006 -0.00003 -0.00010 2.82305 R6 2.53820 0.00001 -0.00001 0.00002 0.00001 2.53822 R7 2.04807 0.00001 0.00000 0.00002 0.00002 2.04809 R8 2.84728 0.00001 0.00000 0.00000 0.00000 2.84729 R9 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 R10 2.80691 0.00000 0.00000 0.00001 0.00001 2.80693 R11 2.52447 -0.00001 0.00002 -0.00004 -0.00002 2.52444 R12 2.89140 -0.00001 0.00003 -0.00004 -0.00001 2.89139 R13 2.51879 0.00001 -0.00001 0.00003 0.00001 2.51881 R14 2.84938 0.00001 -0.00002 0.00002 0.00001 2.84938 R15 2.09382 0.00000 -0.00002 0.00002 0.00000 2.09381 R16 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 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 2.04387 0.00000 0.00001 0.00000 0.00001 2.04388 R20 2.04359 0.00000 0.00000 0.00001 0.00000 2.04359 A1 1.94708 0.00001 0.00025 0.00001 0.00026 1.94734 A2 1.68748 0.00000 -0.00003 0.00001 -0.00002 1.68746 A3 1.86136 -0.00001 0.00005 -0.00009 -0.00004 1.86133 A4 2.04349 0.00001 0.00008 -0.00001 0.00007 2.04356 A5 2.02690 0.00000 0.00003 0.00002 0.00005 2.02695 A6 2.06982 0.00000 -0.00004 0.00002 -0.00002 2.06980 A7 2.18577 0.00000 0.00001 -0.00004 -0.00003 2.18574 A8 1.82066 0.00001 0.00019 -0.00001 0.00018 1.82084 A9 1.79895 -0.00002 -0.00034 -0.00013 -0.00048 1.79848 A10 1.92650 0.00000 0.00008 -0.00001 0.00007 1.92657 A11 1.94036 0.00001 0.00010 0.00011 0.00020 1.94056 A12 1.97862 0.00000 -0.00010 0.00002 -0.00007 1.97855 A13 1.98297 0.00000 0.00006 0.00001 0.00006 1.98303 A14 1.96579 0.00001 0.00000 0.00001 0.00001 1.96580 A15 2.13835 0.00000 0.00002 -0.00002 0.00000 2.13835 A16 2.17898 0.00000 -0.00003 0.00001 -0.00001 2.17897 A17 1.95365 -0.00001 0.00000 -0.00003 -0.00003 1.95362 A18 2.19297 0.00000 -0.00003 0.00003 0.00000 2.19297 A19 2.13654 0.00000 0.00003 0.00000 0.00003 2.13657 A20 1.85245 0.00000 -0.00001 0.00008 0.00007 1.85252 A21 1.90255 0.00000 -0.00005 -0.00004 -0.00009 1.90246 A22 1.80287 0.00000 0.00000 0.00004 0.00003 1.80290 A23 1.89152 0.00001 0.00003 0.00001 0.00004 1.89156 A24 1.99803 -0.00001 0.00002 -0.00008 -0.00006 1.99797 A25 2.00651 0.00000 0.00001 0.00000 0.00001 2.00652 A26 2.00915 0.00000 0.00000 -0.00004 -0.00004 2.00911 A27 2.19465 0.00000 0.00001 0.00001 0.00002 2.19467 A28 2.07899 0.00000 0.00000 0.00002 0.00002 2.07900 A29 2.15425 0.00000 0.00000 0.00000 0.00000 2.15425 A30 2.15886 0.00000 0.00001 -0.00002 -0.00001 2.15885 A31 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 A32 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A33 2.15402 0.00000 0.00000 0.00001 0.00001 2.15402 A34 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 D1 1.86605 0.00000 0.00068 0.00011 0.00079 1.86684 D2 -0.06923 0.00001 0.00056 0.00021 0.00077 -0.06847 D3 1.00842 0.00000 -0.00043 -0.00009 -0.00052 1.00790 D4 -1.02016 -0.00001 -0.00047 -0.00016 -0.00063 -1.02079 D5 3.13954 0.00000 -0.00038 -0.00008 -0.00046 3.13908 D6 -0.99717 -0.00001 -0.00070 -0.00009 -0.00079 -0.99796 D7 -3.02575 -0.00001 -0.00074 -0.00015 -0.00089 -3.02664 D8 1.13395 -0.00001 -0.00066 -0.00007 -0.00072 1.13322 D9 1.10988 0.00000 -0.00042 -0.00015 -0.00057 1.10931 D10 -0.92409 -0.00001 -0.00042 -0.00019 -0.00061 -0.92470 D11 -3.06545 -0.00001 -0.00041 -0.00019 -0.00060 -3.06605 D12 -1.04249 0.00000 0.00011 -0.00009 0.00002 -1.04247 D13 0.88501 -0.00001 -0.00015 -0.00021 -0.00035 0.88466 D14 -3.13893 0.00000 -0.00007 -0.00008 -0.00015 -3.13907 D15 2.06133 0.00000 0.00011 -0.00012 -0.00002 2.06131 D16 -2.29436 -0.00001 -0.00015 -0.00024 -0.00039 -2.29474 D17 -0.03511 0.00000 -0.00007 -0.00012 -0.00018 -0.03529 D18 -0.00187 0.00000 0.00008 0.00015 0.00022 -0.00165 D19 3.10891 0.00000 0.00017 -0.00005 0.00012 3.10904 D20 -3.10285 0.00000 0.00008 0.00018 0.00026 -3.10259 D21 0.00793 0.00000 0.00017 -0.00001 0.00016 0.00809 D22 1.15190 0.00001 0.00025 0.00018 0.00043 1.15232 D23 -1.97763 0.00001 0.00042 0.00008 0.00050 -1.97714 D24 -0.78950 0.00001 0.00016 0.00021 0.00037 -0.78912 D25 2.36416 0.00000 0.00034 0.00011 0.00045 2.36461 D26 -3.04644 0.00000 0.00016 0.00008 0.00024 -3.04620 D27 0.10721 0.00000 0.00033 -0.00002 0.00031 0.10753 D28 -0.10850 -0.00001 -0.00010 -0.00019 -0.00029 -0.10879 D29 3.02526 -0.00001 0.00010 -0.00036 -0.00026 3.02501 D30 3.02070 0.00000 -0.00028 -0.00008 -0.00036 3.02034 D31 -0.12872 0.00000 -0.00008 -0.00025 -0.00033 -0.12905 D32 3.13000 0.00000 -0.00011 0.00008 -0.00003 3.12998 D33 -0.01931 0.00000 -0.00020 -0.00003 -0.00023 -0.01954 D34 0.00197 0.00000 0.00008 -0.00003 0.00005 0.00203 D35 3.13585 -0.00001 0.00000 -0.00015 -0.00015 3.13570 D36 -1.09431 0.00000 0.00006 0.00013 0.00019 -1.09412 D37 0.94706 0.00000 0.00001 0.00013 0.00014 0.94720 D38 -3.07097 0.00000 0.00007 0.00007 0.00014 -3.07082 D39 2.05482 0.00000 -0.00013 0.00029 0.00016 2.05498 D40 -2.18700 0.00000 -0.00018 0.00029 0.00011 -2.18689 D41 0.07817 0.00000 -0.00012 0.00023 0.00011 0.07828 D42 -0.00110 0.00000 -0.00029 0.00029 0.00000 -0.00110 D43 3.13984 0.00000 -0.00015 -0.00007 -0.00022 3.13962 D44 3.13189 0.00000 -0.00007 0.00010 0.00004 3.13192 D45 -0.01036 0.00000 0.00006 -0.00025 -0.00019 -0.01055 D46 1.09570 0.00000 -0.00003 -0.00003 -0.00005 1.09565 D47 -2.01727 0.00000 -0.00011 0.00015 0.00004 -2.01723 D48 -0.91318 0.00000 0.00000 -0.00011 -0.00011 -0.91329 D49 2.25704 0.00000 -0.00008 0.00007 -0.00002 2.25702 D50 3.10956 0.00000 -0.00006 -0.00001 -0.00007 3.10949 D51 -0.00341 0.00000 -0.00015 0.00017 0.00002 -0.00339 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002343 0.001800 NO RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-4.606348D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.329259 0.489580 -0.680385 2 8 0 0.535343 -0.948235 -1.107041 3 8 0 2.686900 0.235050 -0.219060 4 6 0 0.474022 -0.344891 1.713794 5 6 0 0.301050 0.861596 0.849969 6 6 0 -1.101363 0.944914 0.305453 7 6 0 -1.590658 -0.357313 -0.215215 8 6 0 -0.493769 -1.424023 -0.208596 9 6 0 0.074239 -1.513209 1.185305 10 1 0 0.936274 -0.224294 2.686627 11 1 0 0.646487 1.795682 1.327873 12 1 0 -0.793221 -2.393148 -0.654450 13 1 0 0.153467 -2.480169 1.659611 14 6 0 -1.799893 2.083523 0.291630 15 1 0 -2.802298 2.162293 -0.104625 16 1 0 -1.427444 3.019521 0.680390 17 6 0 -2.829541 -0.608980 -0.637636 18 1 0 -3.621281 0.127859 -0.642460 19 1 0 -3.146827 -1.572555 -1.012238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.696953 0.000000 3 O 1.456295 2.611105 0.000000 4 C 2.675792 2.885289 2.994842 0.000000 5 C 1.880849 2.675868 2.688431 1.493895 0.000000 6 C 2.662166 2.873666 3.889724 2.475653 1.506719 7 C 3.075634 2.380004 4.318380 2.825621 2.489762 8 C 2.684752 1.446599 3.587378 2.407639 2.641278 9 C 3.011152 2.405548 3.443057 1.343166 2.409064 10 H 3.464220 3.882879 3.423259 1.083800 2.226202 11 H 2.491020 3.670183 2.998643 2.181910 1.104643 12 H 3.579904 2.014371 4.382719 3.377846 3.748875 13 H 3.959479 3.185438 4.161742 2.159885 3.441612 14 C 3.643770 4.074452 4.879443 3.618070 2.493754 15 H 4.494355 4.671195 5.818819 4.508535 3.497689 16 H 3.981422 4.773943 5.048774 4.000346 2.770035 17 C 4.301661 3.414364 5.596313 4.063557 3.765125 18 H 4.963882 4.318719 6.323283 4.748361 4.260328 19 H 4.939420 3.735925 6.158647 4.695632 4.613108 6 7 8 9 10 6 C 0.000000 7 C 1.485362 0.000000 8 C 2.499055 1.530058 0.000000 9 C 2.863310 2.463621 1.507828 0.000000 10 H 3.344996 3.850164 3.444805 2.158326 0.000000 11 H 2.196390 3.467179 3.745320 3.361034 2.451630 12 H 3.486979 2.230124 1.107998 2.216185 4.342565 13 H 3.890955 3.326178 2.241552 1.079933 2.599330 14 C 1.335877 2.501670 3.776117 4.153011 4.306813 15 H 2.131515 2.797985 4.266354 4.842282 5.240591 16 H 2.133285 3.497393 4.626784 4.801628 4.487147 17 C 2.508108 1.332895 2.510817 3.545797 5.037863 18 H 2.813557 2.131047 3.518225 4.437420 5.654921 19 H 3.501126 2.129253 2.776080 3.899741 5.671959 11 12 13 14 15 11 H 0.000000 12 H 4.852696 0.000000 13 H 4.316946 2.501734 0.000000 14 C 2.672345 4.684980 5.149201 0.000000 15 H 3.752408 5.009066 5.779406 1.080758 0.000000 16 H 2.493633 5.610795 5.805579 1.079790 1.800364 17 C 4.661373 2.707423 4.204406 3.028743 2.822198 18 H 4.987754 3.788607 5.133232 2.831006 2.258079 19 H 5.586624 2.518104 4.342175 4.108674 3.858957 16 17 18 19 16 H 0.000000 17 C 4.107200 0.000000 18 H 3.863232 1.081577 0.000000 19 H 5.187333 1.081421 1.803677 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 16 0 1.369111 0.431232 -0.765879 2 8 0 0.612608 -1.067985 -1.010218 3 8 0 2.733944 0.270150 -0.284134 4 6 0 0.541118 -0.127376 1.716508 5 6 0 0.334553 0.960016 0.713198 6 6 0 -1.070680 0.939923 0.169951 7 6 0 -1.526445 -0.428296 -0.185798 8 6 0 -0.401732 -1.457390 -0.055165 9 6 0 0.171278 -1.361354 1.336230 10 1 0 1.002004 0.122778 2.664996 11 1 0 0.656153 1.954013 1.072057 12 1 0 -0.676372 -2.481054 -0.378190 13 1 0 0.277006 -2.260961 1.924265 14 6 0 -1.799090 2.049832 0.021329 15 1 0 -2.804033 2.053678 -0.376304 16 1 0 -1.450719 3.035571 0.291334 17 6 0 -2.759103 -0.761647 -0.567949 18 1 0 -3.570051 -0.051706 -0.658256 19 1 0 -3.051572 -1.771589 -0.820834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651816 0.9800490 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 351.2264855609 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000251 -0.000001 0.000104 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) = -0.340880980418E-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 16 0.000019315 -0.000014754 -0.000003545 2 8 0.000016963 0.000001988 -0.000000994 3 8 -0.000022673 0.000004411 -0.000007202 4 6 -0.000005712 0.000017682 -0.000012688 5 6 -0.000003554 -0.000006548 0.000028200 6 6 -0.000000481 -0.000004658 -0.000005980 7 6 0.000001543 -0.000003731 -0.000004720 8 6 -0.000018855 0.000011466 0.000011718 9 6 0.000010222 -0.000009738 -0.000004527 10 1 0.000003223 -0.000002467 0.000002364 11 1 0.000000452 -0.000000558 -0.000002497 12 1 -0.000001461 -0.000000638 -0.000002681 13 1 -0.000000699 0.000002416 -0.000000755 14 6 -0.000006201 0.000001804 0.000004973 15 1 0.000000919 0.000001178 -0.000002377 16 1 0.000001409 0.000001903 -0.000000725 17 6 0.000006133 0.000001871 -0.000003686 18 1 0.000000247 -0.000000727 0.000001829 19 1 -0.000000792 -0.000000897 0.000003290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028200 RMS 0.000008351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024190 RMS 0.000003822 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= -5.83D-08 DEPred=-4.61D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.77D-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 --- 0.03794 0.04963 0.05106 0.05403 0.06867 Eigenvalues --- 0.07889 0.08240 0.10569 0.11799 0.12307 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 0.25050 0.28106 0.28681 0.30400 Eigenvalues --- 0.31434 0.32159 0.32817 0.33167 0.33890 Eigenvalues --- 0.35542 0.35806 0.35824 0.35904 0.36010 Eigenvalues --- 0.36031 0.37449 0.51873 0.58407 0.59606 Eigenvalues --- 0.93841 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.01792138D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11372 -0.08244 -0.07360 0.04153 0.00079 Iteration 1 RMS(Cart)= 0.00006814 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 3.20678 -0.00001 -0.00001 -0.00003 -0.00003 3.20674 R2 2.75200 -0.00002 -0.00001 -0.00002 -0.00003 2.75197 R3 3.55429 0.00001 0.00002 0.00006 0.00008 3.55437 R4 2.73368 0.00001 0.00001 0.00001 0.00002 2.73369 R5 2.82305 -0.00001 -0.00002 -0.00004 -0.00005 2.82300 R6 2.53822 0.00000 0.00000 0.00000 0.00001 2.53822 R7 2.04809 0.00000 0.00000 0.00001 0.00001 2.04810 R8 2.84729 0.00000 0.00001 -0.00001 0.00000 2.84729 R9 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08747 R10 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R11 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R12 2.89139 -0.00001 0.00000 -0.00002 -0.00002 2.89137 R13 2.51881 -0.00001 0.00001 -0.00001 -0.00001 2.51880 R14 2.84938 0.00000 0.00001 -0.00002 -0.00001 2.84937 R15 2.09381 0.00000 0.00000 0.00000 0.00001 2.09382 R16 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 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 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R20 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 A1 1.94734 0.00000 0.00003 0.00000 0.00003 1.94738 A2 1.68746 0.00000 0.00000 0.00002 0.00002 1.68748 A3 1.86133 0.00000 -0.00001 0.00000 -0.00001 1.86132 A4 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04354 A5 2.02695 0.00000 0.00000 0.00001 0.00002 2.02697 A6 2.06980 0.00000 0.00000 0.00001 0.00001 2.06981 A7 2.18574 0.00000 0.00000 -0.00003 -0.00003 2.18571 A8 1.82084 0.00000 0.00004 -0.00004 0.00000 1.82084 A9 1.79848 0.00000 -0.00006 -0.00003 -0.00009 1.79839 A10 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A11 1.94056 0.00000 0.00002 0.00003 0.00005 1.94061 A12 1.97855 0.00000 -0.00001 0.00003 0.00001 1.97856 A13 1.98303 0.00000 0.00001 0.00000 0.00001 1.98304 A14 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A15 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A16 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A17 1.95362 0.00000 0.00000 0.00001 0.00001 1.95364 A18 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A19 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13656 A20 1.85252 0.00000 0.00000 0.00003 0.00003 1.85255 A21 1.90246 0.00000 -0.00002 -0.00005 -0.00007 1.90238 A22 1.80290 0.00000 0.00001 -0.00003 -0.00002 1.80288 A23 1.89156 0.00000 0.00003 0.00003 0.00006 1.89162 A24 1.99797 0.00000 -0.00002 0.00000 -0.00002 1.99795 A25 2.00652 0.00000 0.00000 0.00001 0.00001 2.00653 A26 2.00911 0.00000 0.00000 -0.00001 -0.00001 2.00910 A27 2.19467 0.00000 0.00000 0.00000 0.00001 2.19468 A28 2.07900 0.00000 0.00000 0.00000 0.00001 2.07901 A29 2.15425 0.00000 0.00000 0.00000 0.00001 2.15425 A30 2.15885 0.00000 0.00000 0.00000 0.00000 2.15884 A31 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A32 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A33 2.15402 0.00000 0.00000 0.00000 0.00000 2.15402 A34 1.97219 0.00000 0.00000 0.00000 0.00000 1.97220 D1 1.86684 0.00000 0.00017 0.00004 0.00021 1.86705 D2 -0.06847 0.00000 0.00017 0.00003 0.00020 -0.06827 D3 1.00790 0.00000 -0.00011 -0.00001 -0.00012 1.00777 D4 -1.02079 0.00000 -0.00012 -0.00002 -0.00014 -1.02093 D5 3.13908 0.00000 -0.00010 0.00000 -0.00010 3.13897 D6 -0.99796 0.00000 -0.00014 -0.00002 -0.00016 -0.99812 D7 -3.02664 0.00000 -0.00015 -0.00003 -0.00018 -3.02682 D8 1.13322 0.00000 -0.00013 -0.00001 -0.00015 1.13308 D9 1.10931 0.00000 -0.00012 -0.00003 -0.00015 1.10916 D10 -0.92470 0.00000 -0.00014 -0.00006 -0.00020 -0.92490 D11 -3.06605 0.00000 -0.00013 -0.00003 -0.00016 -3.06621 D12 -1.04247 0.00000 0.00000 0.00005 0.00005 -1.04242 D13 0.88466 0.00000 -0.00005 0.00001 -0.00004 0.88462 D14 -3.13907 0.00000 -0.00002 0.00006 0.00003 -3.13904 D15 2.06131 0.00000 0.00000 -0.00002 -0.00003 2.06129 D16 -2.29474 0.00000 -0.00005 -0.00006 -0.00011 -2.29485 D17 -0.03529 0.00000 -0.00002 -0.00001 -0.00004 -0.03533 D18 -0.00165 0.00000 0.00005 -0.00007 -0.00002 -0.00167 D19 3.10904 0.00000 0.00002 -0.00001 0.00001 3.10905 D20 -3.10259 0.00000 0.00006 0.00000 0.00006 -3.10254 D21 0.00809 0.00000 0.00003 0.00006 0.00009 0.00818 D22 1.15232 0.00000 0.00000 0.00002 0.00002 1.15234 D23 -1.97714 0.00000 0.00000 0.00003 0.00004 -1.97710 D24 -0.78912 0.00000 -0.00002 0.00006 0.00004 -0.78908 D25 2.36461 0.00000 -0.00002 0.00008 0.00006 2.36467 D26 -3.04620 0.00000 -0.00003 0.00000 -0.00003 -3.04623 D27 0.10753 0.00000 -0.00003 0.00001 -0.00001 0.10752 D28 -0.10879 0.00000 0.00006 -0.00005 0.00001 -0.10877 D29 3.02501 0.00000 0.00008 -0.00014 -0.00006 3.02495 D30 3.02034 0.00000 0.00006 -0.00007 -0.00001 3.02033 D31 -0.12905 0.00000 0.00007 -0.00015 -0.00008 -0.12913 D32 3.12998 0.00000 -0.00005 -0.00003 -0.00008 3.12990 D33 -0.01954 0.00000 0.00002 -0.00003 0.00000 -0.01954 D34 0.00203 0.00000 -0.00004 -0.00002 -0.00005 0.00197 D35 3.13570 0.00000 0.00003 -0.00001 0.00002 3.13572 D36 -1.09412 0.00000 -0.00005 0.00002 -0.00002 -1.09414 D37 0.94720 0.00000 -0.00006 -0.00001 -0.00006 0.94714 D38 -3.07082 0.00000 -0.00005 0.00004 -0.00001 -3.07084 D39 2.05498 0.00000 -0.00006 0.00010 0.00004 2.05502 D40 -2.18689 0.00000 -0.00007 0.00008 0.00000 -2.18688 D41 0.07828 0.00000 -0.00006 0.00012 0.00005 0.07833 D42 -0.00110 0.00000 -0.00001 -0.00001 -0.00002 -0.00112 D43 3.13962 0.00000 -0.00002 0.00013 0.00012 3.13973 D44 3.13192 0.00000 0.00001 -0.00010 -0.00009 3.13183 D45 -0.01055 0.00000 0.00000 0.00004 0.00004 -0.01050 D46 1.09565 0.00001 -0.00001 0.00011 0.00010 1.09575 D47 -2.01723 0.00000 0.00002 0.00005 0.00007 -2.01716 D48 -0.91329 0.00000 -0.00001 0.00008 0.00007 -0.91322 D49 2.25702 0.00000 0.00002 0.00002 0.00004 2.25706 D50 3.10949 0.00000 -0.00001 0.00005 0.00004 3.10952 D51 -0.00339 0.00000 0.00002 -0.00001 0.00001 -0.00339 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000384 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-4.924880D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.697 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4563 -DE/DX = 0.0 ! ! R3 R(1,5) 1.8808 -DE/DX = 0.0 ! ! R4 R(2,8) 1.4466 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4939 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3432 -DE/DX = 0.0 ! ! R7 R(4,10) 1.0838 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5067 -DE/DX = 0.0 ! ! R9 R(5,11) 1.1046 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4854 -DE/DX = 0.0 ! ! R11 R(6,14) 1.3359 -DE/DX = 0.0 ! ! R12 R(7,8) 1.5301 -DE/DX = 0.0 ! ! R13 R(7,17) 1.3329 -DE/DX = 0.0 ! ! R14 R(8,9) 1.5078 -DE/DX = 0.0 ! ! R15 R(8,12) 1.108 -DE/DX = 0.0 ! ! R16 R(9,13) 1.0799 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0808 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0798 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0816 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.5745 -DE/DX = 0.0 ! ! A2 A(2,1,5) 96.6843 -DE/DX = 0.0 ! ! A3 A(3,1,5) 106.6462 -DE/DX = 0.0 ! ! A4 A(1,2,8) 117.0874 -DE/DX = 0.0 ! ! A5 A(5,4,9) 116.1358 -DE/DX = 0.0 ! ! A6 A(5,4,10) 118.5909 -DE/DX = 0.0 ! ! A7 A(9,4,10) 125.2338 -DE/DX = 0.0 ! ! A8 A(1,5,4) 104.3265 -DE/DX = 0.0 ! ! A9 A(1,5,6) 103.0451 -DE/DX = 0.0 ! ! A10 A(1,5,11) 110.3841 -DE/DX = 0.0 ! ! A11 A(4,5,6) 111.1862 -DE/DX = 0.0 ! ! A12 A(4,5,11) 113.3623 -DE/DX = 0.0 ! ! A13 A(6,5,11) 113.6192 -DE/DX = 0.0 ! ! A14 A(5,6,7) 112.6318 -DE/DX = 0.0 ! ! A15 A(5,6,14) 122.5186 -DE/DX = 0.0 ! ! A16 A(7,6,14) 124.8457 -DE/DX = 0.0 ! ! A17 A(6,7,8) 111.9343 -DE/DX = 0.0 ! ! A18 A(6,7,17) 125.6478 -DE/DX = 0.0 ! ! A19 A(8,7,17) 122.4163 -DE/DX = 0.0 ! ! A20 A(2,8,7) 106.1416 -DE/DX = 0.0 ! ! A21 A(2,8,9) 109.0027 -DE/DX = 0.0 ! ! A22 A(2,8,12) 103.2986 -DE/DX = 0.0 ! ! A23 A(7,8,9) 108.3786 -DE/DX = 0.0 ! ! A24 A(7,8,12) 114.475 -DE/DX = 0.0 ! ! A25 A(9,8,12) 114.9652 -DE/DX = 0.0 ! ! A26 A(4,9,8) 115.1134 -DE/DX = 0.0 ! ! A27 A(4,9,13) 125.7454 -DE/DX = 0.0 ! ! A28 A(8,9,13) 119.1182 -DE/DX = 0.0 ! ! A29 A(6,14,15) 123.4292 -DE/DX = 0.0 ! ! A30 A(6,14,16) 123.6929 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.8765 -DE/DX = 0.0 ! ! A32 A(7,17,18) 123.5851 -DE/DX = 0.0 ! ! A33 A(7,17,19) 123.4164 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9984 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) 106.9621 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) -3.9228 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 57.7481 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -58.4868 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) 179.8558 -DE/DX = 0.0 ! ! D6 D(3,1,5,4) -57.1788 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -173.4138 -DE/DX = 0.0 ! ! D8 D(3,1,5,11) 64.9288 -DE/DX = 0.0 ! ! D9 D(1,2,8,7) 63.5585 -DE/DX = 0.0 ! ! D10 D(1,2,8,9) -52.9816 -DE/DX = 0.0 ! ! D11 D(1,2,8,12) -175.6716 -DE/DX = 0.0 ! ! D12 D(9,4,5,1) -59.729 -DE/DX = 0.0 ! ! D13 D(9,4,5,6) 50.6873 -DE/DX = 0.0 ! ! D14 D(9,4,5,11) -179.8557 -DE/DX = 0.0 ! ! D15 D(10,4,5,1) 118.1045 -DE/DX = 0.0 ! ! D16 D(10,4,5,6) -131.4792 -DE/DX = 0.0 ! ! D17 D(10,4,5,11) -2.0222 -DE/DX = 0.0 ! ! D18 D(5,4,9,8) -0.0943 -DE/DX = 0.0 ! ! D19 D(5,4,9,13) 178.1348 -DE/DX = 0.0 ! ! D20 D(10,4,9,8) -177.7654 -DE/DX = 0.0 ! ! D21 D(10,4,9,13) 0.4638 -DE/DX = 0.0 ! ! D22 D(1,5,6,7) 66.0233 -DE/DX = 0.0 ! ! D23 D(1,5,6,14) -113.2815 -DE/DX = 0.0 ! ! D24 D(4,5,6,7) -45.2133 -DE/DX = 0.0 ! ! D25 D(4,5,6,14) 135.4819 -DE/DX = 0.0 ! ! D26 D(11,5,6,7) -174.5343 -DE/DX = 0.0 ! ! D27 D(11,5,6,14) 6.1609 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) -6.2329 -DE/DX = 0.0 ! ! D29 D(5,6,7,17) 173.3201 -DE/DX = 0.0 ! ! D30 D(14,6,7,8) 173.0528 -DE/DX = 0.0 ! ! D31 D(14,6,7,17) -7.3942 -DE/DX = 0.0 ! ! D32 D(5,6,14,15) 179.3344 -DE/DX = 0.0 ! ! D33 D(5,6,14,16) -1.1194 -DE/DX = 0.0 ! ! D34 D(7,6,14,15) 0.1162 -DE/DX = 0.0 ! ! D35 D(7,6,14,16) 179.6625 -DE/DX = 0.0 ! ! D36 D(6,7,8,2) -62.6885 -DE/DX = 0.0 ! ! D37 D(6,7,8,9) 54.2705 -DE/DX = 0.0 ! ! D38 D(6,7,8,12) -175.9453 -DE/DX = 0.0 ! ! D39 D(17,7,8,2) 117.7417 -DE/DX = 0.0 ! ! D40 D(17,7,8,9) -125.2993 -DE/DX = 0.0 ! ! D41 D(17,7,8,12) 4.485 -DE/DX = 0.0 ! ! D42 D(6,7,17,18) -0.0629 -DE/DX = 0.0 ! ! D43 D(6,7,17,19) 179.8868 -DE/DX = 0.0 ! ! D44 D(8,7,17,18) 179.446 -DE/DX = 0.0 ! ! D45 D(8,7,17,19) -0.6043 -DE/DX = 0.0 ! ! D46 D(2,8,9,4) 62.776 -DE/DX = 0.0 ! ! D47 D(2,8,9,13) -115.5788 -DE/DX = 0.0 ! ! D48 D(7,8,9,4) -52.3276 -DE/DX = 0.0 ! ! D49 D(7,8,9,13) 129.3176 -DE/DX = 0.0 ! ! D50 D(12,8,9,4) 178.1604 -DE/DX = 0.0 ! ! D51 D(12,8,9,13) -0.1944 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.329259 0.489580 -0.680385 2 8 0 0.535343 -0.948235 -1.107041 3 8 0 2.686900 0.235050 -0.219060 4 6 0 0.474022 -0.344891 1.713794 5 6 0 0.301050 0.861596 0.849969 6 6 0 -1.101363 0.944914 0.305453 7 6 0 -1.590658 -0.357313 -0.215215 8 6 0 -0.493769 -1.424023 -0.208596 9 6 0 0.074239 -1.513209 1.185305 10 1 0 0.936274 -0.224294 2.686627 11 1 0 0.646487 1.795682 1.327873 12 1 0 -0.793221 -2.393148 -0.654450 13 1 0 0.153467 -2.480169 1.659611 14 6 0 -1.799893 2.083523 0.291630 15 1 0 -2.802298 2.162293 -0.104625 16 1 0 -1.427444 3.019521 0.680390 17 6 0 -2.829541 -0.608980 -0.637636 18 1 0 -3.621281 0.127859 -0.642460 19 1 0 -3.146827 -1.572555 -1.012238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.696953 0.000000 3 O 1.456295 2.611105 0.000000 4 C 2.675792 2.885289 2.994842 0.000000 5 C 1.880849 2.675868 2.688431 1.493895 0.000000 6 C 2.662166 2.873666 3.889724 2.475653 1.506719 7 C 3.075634 2.380004 4.318380 2.825621 2.489762 8 C 2.684752 1.446599 3.587378 2.407639 2.641278 9 C 3.011152 2.405548 3.443057 1.343166 2.409064 10 H 3.464220 3.882879 3.423259 1.083800 2.226202 11 H 2.491020 3.670183 2.998643 2.181910 1.104643 12 H 3.579904 2.014371 4.382719 3.377846 3.748875 13 H 3.959479 3.185438 4.161742 2.159885 3.441612 14 C 3.643770 4.074452 4.879443 3.618070 2.493754 15 H 4.494355 4.671195 5.818819 4.508535 3.497689 16 H 3.981422 4.773943 5.048774 4.000346 2.770035 17 C 4.301661 3.414364 5.596313 4.063557 3.765125 18 H 4.963882 4.318719 6.323283 4.748361 4.260328 19 H 4.939420 3.735925 6.158647 4.695632 4.613108 6 7 8 9 10 6 C 0.000000 7 C 1.485362 0.000000 8 C 2.499055 1.530058 0.000000 9 C 2.863310 2.463621 1.507828 0.000000 10 H 3.344996 3.850164 3.444805 2.158326 0.000000 11 H 2.196390 3.467179 3.745320 3.361034 2.451630 12 H 3.486979 2.230124 1.107998 2.216185 4.342565 13 H 3.890955 3.326178 2.241552 1.079933 2.599330 14 C 1.335877 2.501670 3.776117 4.153011 4.306813 15 H 2.131515 2.797985 4.266354 4.842282 5.240591 16 H 2.133285 3.497393 4.626784 4.801628 4.487147 17 C 2.508108 1.332895 2.510817 3.545797 5.037863 18 H 2.813557 2.131047 3.518225 4.437420 5.654921 19 H 3.501126 2.129253 2.776080 3.899741 5.671959 11 12 13 14 15 11 H 0.000000 12 H 4.852696 0.000000 13 H 4.316946 2.501734 0.000000 14 C 2.672345 4.684980 5.149201 0.000000 15 H 3.752408 5.009066 5.779406 1.080758 0.000000 16 H 2.493633 5.610795 5.805579 1.079790 1.800364 17 C 4.661373 2.707423 4.204406 3.028743 2.822198 18 H 4.987754 3.788607 5.133232 2.831006 2.258079 19 H 5.586624 2.518104 4.342175 4.108674 3.858957 16 17 18 19 16 H 0.000000 17 C 4.107200 0.000000 18 H 3.863232 1.081577 0.000000 19 H 5.187333 1.081421 1.803677 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 16 0 1.369111 0.431232 -0.765879 2 8 0 0.612608 -1.067985 -1.010218 3 8 0 2.733944 0.270150 -0.284134 4 6 0 0.541118 -0.127376 1.716508 5 6 0 0.334553 0.960016 0.713198 6 6 0 -1.070680 0.939923 0.169951 7 6 0 -1.526445 -0.428296 -0.185798 8 6 0 -0.401732 -1.457390 -0.055165 9 6 0 0.171278 -1.361354 1.336230 10 1 0 1.002004 0.122778 2.664996 11 1 0 0.656153 1.954013 1.072057 12 1 0 -0.676372 -2.481054 -0.378190 13 1 0 0.277006 -2.260961 1.924265 14 6 0 -1.799090 2.049832 0.021329 15 1 0 -2.804033 2.053678 -0.376304 16 1 0 -1.450719 3.035571 0.291334 17 6 0 -2.759103 -0.761647 -0.567949 18 1 0 -3.570051 -0.051706 -0.658256 19 1 0 -3.051572 -1.771589 -0.820834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651816 0.9800490 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 S 1S 0.52269 0.27362 0.01954 -0.04698 0.11103 2 1PX 0.08337 0.28343 -0.07701 -0.04394 -0.16378 3 1PY -0.10777 -0.00364 -0.14173 0.07034 -0.05687 4 1PZ 0.16693 0.05746 -0.05581 0.06087 -0.00884 5 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00102 6 1D+1 0.01771 0.03897 0.00027 -0.01642 -0.01567 7 1D-1 0.00383 0.00044 -0.00074 0.00051 0.01259 8 1D+2 0.03955 0.04547 -0.02102 -0.00596 -0.02506 9 1D-2 0.00323 -0.01223 0.02175 -0.00748 0.01317 10 2 O 1S 0.30179 -0.20407 0.59898 -0.29475 0.33258 11 1PX -0.00402 0.12759 -0.06046 0.04014 0.06341 12 1PY 0.10049 0.02792 0.02208 -0.01398 0.10100 13 1PZ 0.11697 -0.09064 0.11236 -0.01401 -0.01495 14 3 O 1S 0.39404 0.49877 -0.10820 -0.10960 -0.21250 15 1PX -0.22868 -0.20497 0.02712 0.02811 0.02795 16 1PY 0.01127 0.02737 -0.02795 0.00669 -0.01512 17 1PZ -0.05399 -0.07619 0.00413 0.02952 0.01724 18 4 C 1S 0.21975 -0.17915 -0.07511 0.44145 -0.09917 19 1PX -0.02100 0.05278 0.02047 -0.02673 0.01939 20 1PY -0.00467 0.03895 -0.05324 -0.04921 0.12495 21 1PZ -0.10013 0.05906 0.01432 -0.05544 -0.00808 22 5 C 1S 0.28231 -0.14383 -0.20817 0.25189 0.20642 23 1PX 0.01906 0.09729 0.08572 0.03626 -0.06454 24 1PY -0.08809 0.05442 -0.02947 -0.08458 0.06841 25 1PZ -0.04886 -0.01657 0.00569 0.09621 -0.06262 26 6 C 1S 0.18040 -0.25088 -0.39757 -0.11033 0.27666 27 1PX 0.06385 -0.00892 0.05182 0.14817 0.02925 28 1PY -0.04677 0.06064 -0.05814 0.01208 0.18085 29 1PZ 0.00785 0.00086 0.00244 0.08057 0.01137 30 7 C 1S 0.15921 -0.29671 -0.21364 -0.32525 -0.26884 31 1PX 0.07403 -0.06128 0.08509 0.13130 0.07639 32 1PY 0.00923 0.00194 -0.11432 0.01265 0.17314 33 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02000 34 8 C 1S 0.22272 -0.32568 0.17612 -0.07226 -0.27410 35 1PX 0.05909 -0.01478 0.15980 0.05484 0.11657 36 1PY 0.08890 -0.08000 0.00114 -0.02285 0.02591 37 1PZ 0.00387 0.00122 -0.10524 0.16043 -0.10202 38 9 C 1S 0.19182 -0.22663 0.03509 0.32564 -0.27034 39 1PX 0.00322 0.02632 0.00756 0.05053 0.03510 40 1PY 0.08143 -0.06161 -0.03510 0.13572 -0.00523 41 1PZ -0.05929 0.06793 -0.05443 0.06005 0.03379 42 10 H 1S 0.05921 -0.04573 -0.03109 0.16770 -0.03098 43 11 H 1S 0.08822 -0.03354 -0.09779 0.09582 0.10454 44 12 H 1S 0.05725 -0.10946 0.06966 -0.05328 -0.13528 45 13 H 1S 0.04646 -0.06482 0.01620 0.11330 -0.11173 46 14 C 1S 0.05280 -0.11033 -0.32605 -0.15180 0.31600 47 1PX 0.02878 -0.03201 -0.06469 0.01052 0.08161 48 1PY -0.03308 0.05993 0.10816 0.05682 -0.05425 49 1PZ 0.00519 -0.00542 -0.01445 0.01592 0.01914 50 15 H 1S 0.01404 -0.03964 -0.12365 -0.08246 0.10196 51 16 H 1S 0.01854 -0.03358 -0.11813 -0.04128 0.13780 52 17 C 1S 0.04093 -0.13488 -0.18221 -0.35923 -0.30150 53 1PX 0.03465 -0.07585 -0.05063 -0.09909 -0.09131 54 1PY 0.00746 -0.01701 -0.05137 -0.03617 0.02266 55 1PZ 0.00994 -0.02300 -0.02730 -0.02400 -0.02802 56 18 H 1S 0.01162 -0.04425 -0.08567 -0.14375 -0.09396 57 19 H 1S 0.01300 -0.04653 -0.05218 -0.13492 -0.13525 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 S 1S -0.20611 -0.03160 0.33922 -0.31855 -0.13039 2 1PX 0.16887 0.03472 -0.10901 0.10080 0.00107 3 1PY 0.01820 -0.13262 -0.11651 -0.06664 0.01444 4 1PZ -0.03874 -0.08170 -0.07736 -0.07577 -0.00505 5 1D 0 -0.01038 -0.01008 -0.01471 -0.01360 -0.00692 6 1D+1 0.02123 0.01483 -0.00219 0.01821 -0.00637 7 1D-1 -0.01634 0.00044 0.00565 -0.00819 0.00364 8 1D+2 0.02558 -0.01898 -0.02349 0.01422 0.00061 9 1D-2 -0.01060 0.01613 0.02072 0.00411 -0.00954 10 2 O 1S -0.02162 0.25518 -0.15807 0.17976 0.10766 11 1PX -0.11513 0.15460 0.21129 -0.02746 0.07187 12 1PY -0.16594 0.06510 0.29357 -0.04031 -0.08590 13 1PZ 0.07868 -0.06875 -0.03667 -0.06881 -0.00430 14 3 O 1S 0.27959 0.00281 -0.28155 0.32029 0.14415 15 1PX 0.01297 0.00863 -0.08991 0.11358 0.08424 16 1PY 0.00528 -0.03294 -0.03129 -0.02777 -0.00531 17 1PZ -0.02135 -0.01559 -0.04910 0.00225 0.01447 18 4 C 1S -0.10872 0.31954 -0.17901 0.16358 -0.22790 19 1PX -0.03159 0.02414 -0.05198 -0.03121 -0.09242 20 1PY -0.16086 -0.17518 -0.23447 -0.00460 -0.12047 21 1PZ 0.02983 0.09919 -0.03039 0.06473 -0.08703 22 5 C 1S -0.27641 -0.22369 -0.27463 -0.11328 0.12885 23 1PX -0.08633 0.05706 -0.04161 -0.16736 -0.20625 24 1PY 0.04263 -0.05868 -0.09531 -0.10488 0.14104 25 1PZ -0.00690 0.11278 -0.21484 0.10646 -0.12243 26 6 C 1S 0.11744 -0.10163 0.10410 0.23470 0.22379 27 1PX -0.14670 -0.18740 -0.07824 -0.05657 0.16082 28 1PY 0.16510 0.12673 -0.14462 -0.24241 0.06175 29 1PZ -0.02592 -0.02685 -0.09043 -0.00997 0.07154 30 7 C 1S -0.12499 -0.10442 0.13871 0.22596 -0.20157 31 1PX 0.15767 -0.24772 0.08041 0.08796 -0.09505 32 1PY 0.01068 0.03840 0.12877 0.22684 0.13853 33 1PZ 0.05335 -0.05070 0.06762 0.05687 0.02937 34 8 C 1S 0.29279 -0.28844 -0.08205 -0.18977 -0.09896 35 1PX 0.07887 0.10307 -0.06627 -0.00961 0.18830 36 1PY -0.08122 -0.01624 0.10076 0.16921 -0.10952 37 1PZ 0.05293 0.04191 0.22029 -0.08914 0.13363 38 9 C 1S 0.24732 0.24702 0.21679 -0.10061 0.25162 39 1PX -0.04012 0.11783 -0.02916 0.04022 -0.01297 40 1PY -0.09005 0.10016 -0.04761 0.15608 -0.19328 41 1PZ -0.07409 0.19262 0.01257 0.11008 0.00825 42 10 H 1S -0.06128 0.17648 -0.14310 0.09847 -0.19451 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4 C 1S 1.11027 19 1PX 0.97525 20 1PY 0.95439 21 1PZ 1.02210 22 5 C 1S 1.13461 23 1PX 1.06556 24 1PY 1.11641 25 1PZ 1.10627 26 6 C 1S 1.08865 27 1PX 0.92467 28 1PY 0.94867 29 1PZ 0.94771 30 7 C 1S 1.11194 31 1PX 0.97879 32 1PY 0.97446 33 1PZ 0.98225 34 8 C 1S 1.09977 35 1PX 0.84780 36 1PY 1.01796 37 1PZ 0.87284 38 9 C 1S 1.12567 39 1PX 1.05460 40 1PY 1.05705 41 1PZ 1.03199 42 10 H 1S 0.84560 43 11 H 1S 0.81849 44 12 H 1S 0.85071 45 13 H 1S 0.83068 46 14 C 1S 1.12111 47 1PX 1.11305 48 1PY 1.07411 49 1PZ 1.07628 50 15 H 1S 0.83486 51 16 H 1S 0.83819 52 17 C 1S 1.12098 53 1PX 1.04353 54 1PY 1.14181 55 1PZ 1.01453 56 18 H 1S 0.84058 57 19 H 1S 0.84101 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.812493 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.572709 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.659602 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 4.422855 0.000000 6 C 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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 4.047431 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.838369 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.269315 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 0.818491 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 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 0.830683 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384550 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834863 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838194 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.320848 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840579 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841006 Mulliken charges: 1 1 S 1.187507 2 O -0.572709 3 O -0.659602 4 C -0.062008 5 C -0.422855 6 C 0.090303 7 C -0.047431 8 C 0.161631 9 C -0.269315 10 H 0.154399 11 H 0.181509 12 H 0.149294 13 H 0.169317 14 C -0.384550 15 H 0.165137 16 H 0.161806 17 C -0.320848 18 H 0.159421 19 H 0.158994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.187507 2 O -0.572709 3 O -0.659602 4 C 0.092391 5 C -0.241346 6 C 0.090303 7 C -0.047431 8 C 0.310925 9 C -0.099998 14 C -0.057606 17 C -0.002433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264855609D+02 E-N=-6.304227927254D+02 KE=-3.450288746471D+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 -0.417371 22 O -0.474129 -0.393865 23 O -0.455969 -0.424271 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 -0.141402 35 V 0.055584 -0.241853 36 V 0.111772 -0.209995 37 V 0.114562 -0.160629 38 V 0.126667 -0.216766 39 V 0.130980 -0.218812 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 -0.147601 47 V 0.204973 -0.166129 48 V 0.205812 -0.227464 49 V 0.208989 -0.166507 50 V 0.211252 -0.218998 51 V 0.213821 -0.220637 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=-3.450288746471D+01 1|1| IMPERIAL COLLEGE-CHWS-145|FOpt|RPM6|ZDO|C8H8O2S1|SJP115|13-Mar-20 18|0||# opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=u ltrafine pop=full||Title Card Required||0,1|S,1.3292590937,0.489580377 2,-0.680384614|O,0.5353427799,-0.9482346213,-1.10704103|O,2.686899721, 0.2350496469,-0.21905988|C,0.4740224062,-0.3448905082,1.7137937762|C,0 .3010501487,0.8615961568,0.8499690332|C,-1.101362504,0.9449137951,0.30 54528895|C,-1.5906576789,-0.3573133633,-0.2152153628|C,-0.4937687373,- 1.4240228735,-0.2085957762|C,0.0742387396,-1.5132085216,1.1853045259|H ,0.936273636,-0.2242939825,2.6866265093|H,0.6464869287,1.7956822419,1. 3278731602|H,-0.7932205218,-2.3931475683,-0.6544504376|H,0.1534674526, -2.4801687683,1.6596111379|C,-1.7998929863,2.0835228306,0.2916300428|H ,-2.8022976418,2.1622932021,-0.1046245601|H,-1.4274442437,3.0195213724 ,0.6803899743|C,-2.8295414138,-0.6089803306,-0.6376359708|H,-3.6212810 525,0.1278594629,-0.6424597292|H,-3.1468271264,-1.5725545482,-1.012237 6887||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=3.800e-009 |RMSF=8.351e-006|Dipole=-1.4275538,0.4469968,0.2616779|PG=C01 [X(C8H8O 2S1)]||@ DESK: A WASTEBASKET WITH DRAWERS. 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 Tue Mar 13 21:18:23 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\product_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,1.3292590937,0.4895803772,-0.680384614 O,0,0.5353427799,-0.9482346213,-1.10704103 O,0,2.686899721,0.2350496469,-0.21905988 C,0,0.4740224062,-0.3448905082,1.7137937762 C,0,0.3010501487,0.8615961568,0.8499690332 C,0,-1.101362504,0.9449137951,0.3054528895 C,0,-1.5906576789,-0.3573133633,-0.2152153628 C,0,-0.4937687373,-1.4240228735,-0.2085957762 C,0,0.0742387396,-1.5132085216,1.1853045259 H,0,0.936273636,-0.2242939825,2.6866265093 H,0,0.6464869287,1.7956822419,1.3278731602 H,0,-0.7932205218,-2.3931475683,-0.6544504376 H,0,0.1534674526,-2.4801687683,1.6596111379 C,0,-1.7998929863,2.0835228306,0.2916300428 H,0,-2.8022976418,2.1622932021,-0.1046245601 H,0,-1.4274442437,3.0195213724,0.6803899743 C,0,-2.8295414138,-0.6089803306,-0.6376359708 H,0,-3.6212810525,0.1278594629,-0.6424597292 H,0,-3.1468271264,-1.5725545482,-1.0122376887 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.697 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4563 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.8808 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.4466 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4939 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.3432 calculate D2E/DX2 analytically ! ! R7 R(4,10) 1.0838 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.5067 calculate D2E/DX2 analytically ! ! R9 R(5,11) 1.1046 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4854 calculate D2E/DX2 analytically ! ! R11 R(6,14) 1.3359 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.5301 calculate D2E/DX2 analytically ! ! R13 R(7,17) 1.3329 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.5078 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.108 calculate D2E/DX2 analytically ! ! R16 R(9,13) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0798 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0816 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0814 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.5745 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 96.6843 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 106.6462 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 117.0874 calculate D2E/DX2 analytically ! ! A5 A(5,4,9) 116.1358 calculate D2E/DX2 analytically ! ! A6 A(5,4,10) 118.5909 calculate D2E/DX2 analytically ! ! A7 A(9,4,10) 125.2338 calculate D2E/DX2 analytically ! ! A8 A(1,5,4) 104.3265 calculate D2E/DX2 analytically ! ! A9 A(1,5,6) 103.0451 calculate D2E/DX2 analytically ! ! A10 A(1,5,11) 110.3841 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 111.1862 calculate D2E/DX2 analytically ! ! A12 A(4,5,11) 113.3623 calculate D2E/DX2 analytically ! ! A13 A(6,5,11) 113.6192 calculate D2E/DX2 analytically ! ! A14 A(5,6,7) 112.6318 calculate D2E/DX2 analytically ! ! A15 A(5,6,14) 122.5186 calculate D2E/DX2 analytically ! ! A16 A(7,6,14) 124.8457 calculate D2E/DX2 analytically ! ! A17 A(6,7,8) 111.9343 calculate D2E/DX2 analytically ! ! A18 A(6,7,17) 125.6478 calculate D2E/DX2 analytically ! ! A19 A(8,7,17) 122.4163 calculate D2E/DX2 analytically ! ! A20 A(2,8,7) 106.1416 calculate D2E/DX2 analytically ! ! A21 A(2,8,9) 109.0027 calculate D2E/DX2 analytically ! ! A22 A(2,8,12) 103.2986 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 108.3786 calculate D2E/DX2 analytically ! ! A24 A(7,8,12) 114.475 calculate D2E/DX2 analytically ! ! A25 A(9,8,12) 114.9652 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 115.1134 calculate D2E/DX2 analytically ! ! A27 A(4,9,13) 125.7454 calculate D2E/DX2 analytically ! ! A28 A(8,9,13) 119.1182 calculate D2E/DX2 analytically ! ! A29 A(6,14,15) 123.4292 calculate D2E/DX2 analytically ! ! A30 A(6,14,16) 123.6929 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 112.8765 calculate D2E/DX2 analytically ! ! A32 A(7,17,18) 123.5851 calculate D2E/DX2 analytically ! ! A33 A(7,17,19) 123.4164 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.9984 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) 106.9621 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,8) -3.9228 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 57.7481 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,6) -58.4868 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,11) 179.8558 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,4) -57.1788 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) -173.4138 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,11) 64.9288 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,7) 63.5585 calculate D2E/DX2 analytically ! ! D10 D(1,2,8,9) -52.9816 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,12) -175.6716 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,1) -59.729 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,6) 50.6873 calculate D2E/DX2 analytically ! ! D14 D(9,4,5,11) -179.8557 calculate D2E/DX2 analytically ! ! D15 D(10,4,5,1) 118.1045 calculate D2E/DX2 analytically ! ! D16 D(10,4,5,6) -131.4792 calculate D2E/DX2 analytically ! ! D17 D(10,4,5,11) -2.0222 calculate D2E/DX2 analytically ! ! D18 D(5,4,9,8) -0.0943 calculate D2E/DX2 analytically ! ! D19 D(5,4,9,13) 178.1348 calculate D2E/DX2 analytically ! ! D20 D(10,4,9,8) -177.7654 calculate D2E/DX2 analytically ! ! D21 D(10,4,9,13) 0.4638 calculate D2E/DX2 analytically ! ! D22 D(1,5,6,7) 66.0233 calculate D2E/DX2 analytically ! ! D23 D(1,5,6,14) -113.2815 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,7) -45.2133 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,14) 135.4819 calculate D2E/DX2 analytically ! ! D26 D(11,5,6,7) -174.5343 calculate D2E/DX2 analytically ! ! D27 D(11,5,6,14) 6.1609 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) -6.2329 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,17) 173.3201 calculate D2E/DX2 analytically ! ! D30 D(14,6,7,8) 173.0528 calculate D2E/DX2 analytically ! ! D31 D(14,6,7,17) -7.3942 calculate D2E/DX2 analytically ! ! D32 D(5,6,14,15) 179.3344 calculate D2E/DX2 analytically ! ! D33 D(5,6,14,16) -1.1194 calculate D2E/DX2 analytically ! ! D34 D(7,6,14,15) 0.1162 calculate D2E/DX2 analytically ! ! D35 D(7,6,14,16) 179.6625 calculate D2E/DX2 analytically ! ! D36 D(6,7,8,2) -62.6885 calculate D2E/DX2 analytically ! ! D37 D(6,7,8,9) 54.2705 calculate D2E/DX2 analytically ! ! D38 D(6,7,8,12) -175.9453 calculate D2E/DX2 analytically ! ! D39 D(17,7,8,2) 117.7417 calculate D2E/DX2 analytically ! ! D40 D(17,7,8,9) -125.2993 calculate D2E/DX2 analytically ! ! D41 D(17,7,8,12) 4.485 calculate D2E/DX2 analytically ! ! D42 D(6,7,17,18) -0.0629 calculate D2E/DX2 analytically ! ! D43 D(6,7,17,19) 179.8868 calculate D2E/DX2 analytically ! ! D44 D(8,7,17,18) 179.446 calculate D2E/DX2 analytically ! ! D45 D(8,7,17,19) -0.6043 calculate D2E/DX2 analytically ! ! D46 D(2,8,9,4) 62.776 calculate D2E/DX2 analytically ! ! D47 D(2,8,9,13) -115.5788 calculate D2E/DX2 analytically ! ! D48 D(7,8,9,4) -52.3276 calculate D2E/DX2 analytically ! ! D49 D(7,8,9,13) 129.3176 calculate D2E/DX2 analytically ! ! D50 D(12,8,9,4) 178.1604 calculate D2E/DX2 analytically ! ! D51 D(12,8,9,13) -0.1944 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 16 0 1.329259 0.489580 -0.680385 2 8 0 0.535343 -0.948235 -1.107041 3 8 0 2.686900 0.235050 -0.219060 4 6 0 0.474022 -0.344891 1.713794 5 6 0 0.301050 0.861596 0.849969 6 6 0 -1.101363 0.944914 0.305453 7 6 0 -1.590658 -0.357313 -0.215215 8 6 0 -0.493769 -1.424023 -0.208596 9 6 0 0.074239 -1.513209 1.185305 10 1 0 0.936274 -0.224294 2.686627 11 1 0 0.646487 1.795682 1.327873 12 1 0 -0.793221 -2.393148 -0.654450 13 1 0 0.153467 -2.480169 1.659611 14 6 0 -1.799893 2.083523 0.291630 15 1 0 -2.802298 2.162293 -0.104625 16 1 0 -1.427444 3.019521 0.680390 17 6 0 -2.829541 -0.608980 -0.637636 18 1 0 -3.621281 0.127859 -0.642460 19 1 0 -3.146827 -1.572555 -1.012238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.696953 0.000000 3 O 1.456295 2.611105 0.000000 4 C 2.675792 2.885289 2.994842 0.000000 5 C 1.880849 2.675868 2.688431 1.493895 0.000000 6 C 2.662166 2.873666 3.889724 2.475653 1.506719 7 C 3.075634 2.380004 4.318380 2.825621 2.489762 8 C 2.684752 1.446599 3.587378 2.407639 2.641278 9 C 3.011152 2.405548 3.443057 1.343166 2.409064 10 H 3.464220 3.882879 3.423259 1.083800 2.226202 11 H 2.491020 3.670183 2.998643 2.181910 1.104643 12 H 3.579904 2.014371 4.382719 3.377846 3.748875 13 H 3.959479 3.185438 4.161742 2.159885 3.441612 14 C 3.643770 4.074452 4.879443 3.618070 2.493754 15 H 4.494355 4.671195 5.818819 4.508535 3.497689 16 H 3.981422 4.773943 5.048774 4.000346 2.770035 17 C 4.301661 3.414364 5.596313 4.063557 3.765125 18 H 4.963882 4.318719 6.323283 4.748361 4.260328 19 H 4.939420 3.735925 6.158647 4.695632 4.613108 6 7 8 9 10 6 C 0.000000 7 C 1.485362 0.000000 8 C 2.499055 1.530058 0.000000 9 C 2.863310 2.463621 1.507828 0.000000 10 H 3.344996 3.850164 3.444805 2.158326 0.000000 11 H 2.196390 3.467179 3.745320 3.361034 2.451630 12 H 3.486979 2.230124 1.107998 2.216185 4.342565 13 H 3.890955 3.326178 2.241552 1.079933 2.599330 14 C 1.335877 2.501670 3.776117 4.153011 4.306813 15 H 2.131515 2.797985 4.266354 4.842282 5.240591 16 H 2.133285 3.497393 4.626784 4.801628 4.487147 17 C 2.508108 1.332895 2.510817 3.545797 5.037863 18 H 2.813557 2.131047 3.518225 4.437420 5.654921 19 H 3.501126 2.129253 2.776080 3.899741 5.671959 11 12 13 14 15 11 H 0.000000 12 H 4.852696 0.000000 13 H 4.316946 2.501734 0.000000 14 C 2.672345 4.684980 5.149201 0.000000 15 H 3.752408 5.009066 5.779406 1.080758 0.000000 16 H 2.493633 5.610795 5.805579 1.079790 1.800364 17 C 4.661373 2.707423 4.204406 3.028743 2.822198 18 H 4.987754 3.788607 5.133232 2.831006 2.258079 19 H 5.586624 2.518104 4.342175 4.108674 3.858957 16 17 18 19 16 H 0.000000 17 C 4.107200 0.000000 18 H 3.863232 1.081577 0.000000 19 H 5.187333 1.081421 1.803677 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 16 0 1.369111 0.431232 -0.765879 2 8 0 0.612608 -1.067985 -1.010218 3 8 0 2.733944 0.270150 -0.284134 4 6 0 0.541118 -0.127376 1.716508 5 6 0 0.334553 0.960016 0.713198 6 6 0 -1.070680 0.939923 0.169951 7 6 0 -1.526445 -0.428296 -0.185798 8 6 0 -0.401732 -1.457390 -0.055165 9 6 0 0.171278 -1.361354 1.336230 10 1 0 1.002004 0.122778 2.664996 11 1 0 0.656153 1.954013 1.072057 12 1 0 -0.676372 -2.481054 -0.378190 13 1 0 0.277006 -2.260961 1.924265 14 6 0 -1.799090 2.049832 0.021329 15 1 0 -2.804033 2.053678 -0.376304 16 1 0 -1.450719 3.035571 0.291334 17 6 0 -2.759103 -0.761647 -0.567949 18 1 0 -3.570051 -0.051706 -0.658256 19 1 0 -3.051572 -1.771589 -0.820834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651816 0.9800490 0.8638627 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 2.587244821594 0.814910107353 -1.447302204286 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 O2 Shell 2 SP 6 bf 10 - 13 1.157661599020 -2.018200052416 -1.909036257491 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 O3 Shell 3 SP 6 bf 14 - 17 5.166404852786 0.510509115209 -0.536935140018 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 C4 Shell 4 SP 6 bf 18 - 21 1.022564127310 -0.240705696081 3.243729643352 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 22 - 25 0.632213520206 1.814168072569 1.347747954017 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 26 - 29 -2.023292315469 1.776196360504 0.321160603743 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 30 - 33 -2.884562506875 -0.809362099061 -0.351107386731 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 34 - 37 -0.759163504444 -2.754068150029 -0.104246953541 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 C9 Shell 9 SP 6 bf 38 - 41 0.323667772387 -2.572586679438 2.525109663063 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 H10 Shell 10 S 6 bf 42 - 42 1.893512931012 0.232016610671 5.036112862321 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 43 - 43 1.239950103421 3.692549324908 2.025893275913 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 44 - 44 -1.278157809681 -4.688512744883 -0.714676325513 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 45 - 45 0.523464575523 -4.272597539385 3.636334383513 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 C14 Shell 14 SP 6 bf 46 - 49 -3.399786690692 3.873620226677 0.040306788494 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -5.298853787228 3.880889272730 -0.711111377594 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 51 - 51 -2.741462121546 5.736397004177 0.550540920708 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 C17 Shell 17 SP 6 bf 52 - 55 -5.213948723736 -1.439303562891 -1.073268876612 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 H18 Shell 18 S 6 bf 56 - 56 -6.746417817310 -0.097709395029 -1.243923818299 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -5.766634906266 -3.347817586689 -1.551152087107 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2264855609 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\product_PM6.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) = -0.340880980405E-01 A.U. after 2 cycles NFock= 1 Conv=0.73D-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 S 1S 0.52269 0.27362 0.01954 -0.04698 0.11103 2 1PX 0.08337 0.28343 -0.07701 -0.04394 -0.16378 3 1PY -0.10777 -0.00364 -0.14173 0.07034 -0.05687 4 1PZ 0.16693 0.05746 -0.05581 0.06087 -0.00884 5 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00102 6 1D+1 0.01771 0.03897 0.00027 -0.01642 -0.01567 7 1D-1 0.00383 0.00044 -0.00074 0.00051 0.01259 8 1D+2 0.03955 0.04547 -0.02102 -0.00596 -0.02506 9 1D-2 0.00323 -0.01223 0.02175 -0.00748 0.01317 10 2 O 1S 0.30179 -0.20407 0.59898 -0.29475 0.33258 11 1PX -0.00402 0.12759 -0.06046 0.04014 0.06341 12 1PY 0.10049 0.02792 0.02208 -0.01398 0.10100 13 1PZ 0.11697 -0.09064 0.11236 -0.01401 -0.01495 14 3 O 1S 0.39404 0.49877 -0.10820 -0.10960 -0.21250 15 1PX -0.22868 -0.20497 0.02712 0.02811 0.02795 16 1PY 0.01127 0.02737 -0.02795 0.00669 -0.01512 17 1PZ -0.05399 -0.07619 0.00413 0.02952 0.01724 18 4 C 1S 0.21975 -0.17915 -0.07511 0.44145 -0.09917 19 1PX -0.02100 0.05278 0.02047 -0.02673 0.01939 20 1PY -0.00467 0.03895 -0.05324 -0.04921 0.12495 21 1PZ -0.10013 0.05906 0.01432 -0.05544 -0.00808 22 5 C 1S 0.28231 -0.14383 -0.20817 0.25189 0.20642 23 1PX 0.01906 0.09729 0.08572 0.03626 -0.06454 24 1PY -0.08809 0.05442 -0.02947 -0.08458 0.06841 25 1PZ -0.04886 -0.01657 0.00569 0.09621 -0.06262 26 6 C 1S 0.18040 -0.25088 -0.39757 -0.11033 0.27666 27 1PX 0.06385 -0.00892 0.05182 0.14817 0.02925 28 1PY -0.04677 0.06064 -0.05814 0.01208 0.18085 29 1PZ 0.00785 0.00086 0.00244 0.08057 0.01137 30 7 C 1S 0.15921 -0.29671 -0.21364 -0.32525 -0.26884 31 1PX 0.07403 -0.06128 0.08509 0.13130 0.07639 32 1PY 0.00923 0.00194 -0.11432 0.01265 0.17314 33 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02000 34 8 C 1S 0.22272 -0.32568 0.17612 -0.07226 -0.27410 35 1PX 0.05909 -0.01478 0.15980 0.05484 0.11657 36 1PY 0.08890 -0.08000 0.00114 -0.02285 0.02591 37 1PZ 0.00387 0.00122 -0.10524 0.16043 -0.10202 38 9 C 1S 0.19182 -0.22663 0.03509 0.32564 -0.27034 39 1PX 0.00322 0.02632 0.00756 0.05053 0.03510 40 1PY 0.08143 -0.06161 -0.03510 0.13572 -0.00523 41 1PZ -0.05929 0.06793 -0.05443 0.06005 0.03379 42 10 H 1S 0.05921 -0.04573 -0.03109 0.16770 -0.03098 43 11 H 1S 0.08822 -0.03354 -0.09779 0.09582 0.10454 44 12 H 1S 0.05725 -0.10946 0.06966 -0.05328 -0.13528 45 13 H 1S 0.04646 -0.06482 0.01620 0.11330 -0.11173 46 14 C 1S 0.05280 -0.11033 -0.32605 -0.15180 0.31600 47 1PX 0.02878 -0.03201 -0.06469 0.01052 0.08161 48 1PY -0.03308 0.05993 0.10816 0.05682 -0.05425 49 1PZ 0.00519 -0.00542 -0.01445 0.01592 0.01914 50 15 H 1S 0.01404 -0.03964 -0.12365 -0.08246 0.10196 51 16 H 1S 0.01854 -0.03358 -0.11813 -0.04128 0.13780 52 17 C 1S 0.04093 -0.13488 -0.18221 -0.35923 -0.30150 53 1PX 0.03465 -0.07585 -0.05063 -0.09909 -0.09131 54 1PY 0.00746 -0.01701 -0.05137 -0.03617 0.02266 55 1PZ 0.00994 -0.02300 -0.02730 -0.02400 -0.02802 56 18 H 1S 0.01162 -0.04425 -0.08567 -0.14375 -0.09396 57 19 H 1S 0.01300 -0.04653 -0.05218 -0.13492 -0.13525 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 S 1S -0.20611 -0.03160 0.33922 -0.31855 -0.13039 2 1PX 0.16887 0.03472 -0.10901 0.10080 0.00107 3 1PY 0.01820 -0.13262 -0.11651 -0.06664 0.01444 4 1PZ -0.03874 -0.08170 -0.07736 -0.07577 -0.00505 5 1D 0 -0.01038 -0.01008 -0.01471 -0.01360 -0.00692 6 1D+1 0.02123 0.01483 -0.00219 0.01821 -0.00637 7 1D-1 -0.01634 0.00044 0.00565 -0.00819 0.00364 8 1D+2 0.02558 -0.01898 -0.02349 0.01422 0.00061 9 1D-2 -0.01060 0.01613 0.02072 0.00411 -0.00954 10 2 O 1S -0.02162 0.25518 -0.15807 0.17976 0.10766 11 1PX -0.11513 0.15460 0.21129 -0.02746 0.07187 12 1PY -0.16594 0.06510 0.29357 -0.04031 -0.08590 13 1PZ 0.07868 -0.06875 -0.03667 -0.06881 -0.00430 14 3 O 1S 0.27959 0.00281 -0.28155 0.32029 0.14415 15 1PX 0.01297 0.00863 -0.08991 0.11358 0.08424 16 1PY 0.00528 -0.03294 -0.03129 -0.02777 -0.00531 17 1PZ -0.02135 -0.01559 -0.04910 0.00225 0.01447 18 4 C 1S -0.10872 0.31954 -0.17901 0.16358 -0.22790 19 1PX -0.03159 0.02414 -0.05198 -0.03121 -0.09242 20 1PY -0.16086 -0.17518 -0.23447 -0.00460 -0.12047 21 1PZ 0.02983 0.09919 -0.03039 0.06473 -0.08703 22 5 C 1S -0.27641 -0.22369 -0.27463 -0.11328 0.12885 23 1PX -0.08633 0.05706 -0.04161 -0.16736 -0.20625 24 1PY 0.04263 -0.05868 -0.09531 -0.10488 0.14104 25 1PZ -0.00690 0.11278 -0.21484 0.10646 -0.12243 26 6 C 1S 0.11744 -0.10163 0.10410 0.23470 0.22379 27 1PX -0.14670 -0.18740 -0.07824 -0.05657 0.16082 28 1PY 0.16510 0.12673 -0.14462 -0.24241 0.06175 29 1PZ -0.02592 -0.02685 -0.09043 -0.00997 0.07154 30 7 C 1S -0.12499 -0.10442 0.13871 0.22596 -0.20157 31 1PX 0.15767 -0.24772 0.08041 0.08796 -0.09505 32 1PY 0.01068 0.03840 0.12877 0.22684 0.13853 33 1PZ 0.05335 -0.05070 0.06762 0.05687 0.02937 34 8 C 1S 0.29279 -0.28844 -0.08205 -0.18977 -0.09896 35 1PX 0.07887 0.10307 -0.06627 -0.00961 0.18830 36 1PY -0.08122 -0.01624 0.10076 0.16921 -0.10952 37 1PZ 0.05293 0.04191 0.22029 -0.08914 0.13363 38 9 C 1S 0.24732 0.24702 0.21679 -0.10061 0.25162 39 1PX -0.04012 0.11783 -0.02916 0.04022 -0.01297 40 1PY -0.09005 0.10016 -0.04761 0.15608 -0.19328 41 1PZ -0.07409 0.19262 0.01257 0.11008 0.00825 42 10 H 1S -0.06128 0.17648 -0.14310 0.09847 -0.19451 43 11 H 1S -0.11353 -0.09675 -0.22216 -0.11536 0.07220 44 12 H 1S 0.14705 -0.13479 -0.11552 -0.16333 -0.03239 45 13 H 1S 0.12950 0.13165 0.12290 -0.08541 0.21844 46 14 C 1S 0.37972 0.24374 -0.05581 -0.21316 -0.22149 47 1PX 0.01246 -0.06670 -0.01653 0.02791 0.19161 48 1PY -0.01921 0.01918 -0.07794 -0.16696 -0.16841 49 1PZ 0.00499 -0.01473 -0.02986 0.00416 0.05563 50 15 H 1S 0.16304 0.15457 -0.01641 -0.12144 -0.21812 51 16 H 1S 0.16833 0.10819 -0.07555 -0.18208 -0.15610 52 17 C 1S -0.31401 0.27795 -0.15250 -0.18027 0.19338 53 1PX -0.02444 -0.06895 0.06561 0.11171 -0.22108 54 1PY -0.00471 0.03311 0.06334 0.10641 -0.00405 55 1PZ -0.00507 -0.01059 0.03675 0.04610 -0.04612 56 18 H 1S -0.13020 0.17301 -0.07902 -0.10101 0.18433 57 19 H 1S -0.13681 0.12210 -0.12063 -0.16561 0.14046 11 12 13 14 15 O O O O O Eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 1 1 S 1S 0.06061 -0.17636 -0.11822 -0.01153 -0.01947 2 1PX 0.04082 -0.05582 -0.04510 0.10706 0.14837 3 1PY -0.01359 -0.23158 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0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PY 1.01796 37 1PZ 0.00000 0.87284 38 9 C 1S 0.00000 0.00000 1.12567 39 1PX 0.00000 0.00000 0.00000 1.05460 40 1PY 0.00000 0.00000 0.00000 0.00000 1.05705 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.03199 42 10 H 1S 0.00000 0.84560 43 11 H 1S 0.00000 0.00000 0.81849 44 12 H 1S 0.00000 0.00000 0.00000 0.85071 45 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.83068 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12111 47 1PX 0.00000 1.11305 48 1PY 0.00000 0.00000 1.07411 49 1PZ 0.00000 0.00000 0.00000 1.07628 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83486 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.83819 52 17 C 1S 0.00000 1.12098 53 1PX 0.00000 0.00000 1.04353 54 1PY 0.00000 0.00000 0.00000 1.14181 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.01453 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84058 57 19 H 1S 0.00000 0.84101 Gross orbital populations: 1 1 1 S 1S 1.85309 2 1PX 0.73960 3 1PY 0.81735 4 1PZ 1.03851 5 1D 0 0.04855 6 1D+1 0.09433 7 1D-1 0.02514 8 1D+2 0.08312 9 1D-2 0.11280 10 2 O 1S 1.87966 11 1PX 1.57570 12 1PY 1.55202 13 1PZ 1.56532 14 3 O 1S 1.88290 15 1PX 1.34887 16 1PY 1.68104 17 1PZ 1.74679 18 4 C 1S 1.11027 19 1PX 0.97525 20 1PY 0.95439 21 1PZ 1.02210 22 5 C 1S 1.13461 23 1PX 1.06556 24 1PY 1.11641 25 1PZ 1.10627 26 6 C 1S 1.08865 27 1PX 0.92467 28 1PY 0.94867 29 1PZ 0.94771 30 7 C 1S 1.11194 31 1PX 0.97879 32 1PY 0.97446 33 1PZ 0.98225 34 8 C 1S 1.09977 35 1PX 0.84780 36 1PY 1.01796 37 1PZ 0.87284 38 9 C 1S 1.12567 39 1PX 1.05460 40 1PY 1.05705 41 1PZ 1.03199 42 10 H 1S 0.84560 43 11 H 1S 0.81849 44 12 H 1S 0.85071 45 13 H 1S 0.83068 46 14 C 1S 1.12111 47 1PX 1.11305 48 1PY 1.07411 49 1PZ 1.07628 50 15 H 1S 0.83486 51 16 H 1S 0.83819 52 17 C 1S 1.12098 53 1PX 1.04353 54 1PY 1.14181 55 1PZ 1.01453 56 18 H 1S 0.84058 57 19 H 1S 0.84101 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.812493 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.572709 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.659602 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 4.422855 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.909697 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 4.047431 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.838369 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.269315 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 0.818491 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 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 0.830683 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384550 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834863 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838194 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.320848 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840579 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841006 Mulliken charges: 1 1 S 1.187507 2 O -0.572709 3 O -0.659602 4 C -0.062008 5 C -0.422855 6 C 0.090303 7 C -0.047431 8 C 0.161631 9 C -0.269315 10 H 0.154399 11 H 0.181509 12 H 0.149294 13 H 0.169317 14 C -0.384550 15 H 0.165137 16 H 0.161806 17 C -0.320848 18 H 0.159421 19 H 0.158994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.187507 2 O -0.572709 3 O -0.659602 4 C 0.092391 5 C -0.241346 6 C 0.090303 7 C -0.047431 8 C 0.310925 9 C -0.099998 14 C -0.057606 17 C -0.002433 APT charges: 1 1 S 1.476253 2 O -0.777550 3 O -0.775104 4 C 0.005143 5 C -0.587319 6 C 0.227688 7 C -0.057781 8 C 0.368123 9 C -0.387701 10 H 0.172483 11 H 0.174033 12 H 0.105456 13 H 0.204253 14 C -0.514757 15 H 0.186285 16 H 0.210540 17 C -0.411255 18 H 0.174688 19 H 0.206537 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.476253 2 O -0.777550 3 O -0.775104 4 C 0.177626 5 C -0.413285 6 C 0.227688 7 C -0.057781 8 C 0.473578 9 C -0.183448 14 C -0.117933 17 C -0.030031 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264855609D+02 E-N=-6.304227926808D+02 KE=-3.450288746427D+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 -0.417371 22 O -0.474129 -0.393866 23 O -0.455969 -0.424271 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 -0.141402 35 V 0.055584 -0.241853 36 V 0.111772 -0.209995 37 V 0.114562 -0.160629 38 V 0.126667 -0.216766 39 V 0.130980 -0.218812 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 -0.147601 47 V 0.204973 -0.166129 48 V 0.205812 -0.227464 49 V 0.208989 -0.166507 50 V 0.211252 -0.218998 51 V 0.213821 -0.220637 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=-3.450288746427D+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 --- -0.6225 -0.2304 -0.1786 0.6637 0.9581 1.2855 Low frequencies --- 61.5195 114.7516 173.0966 Diagonal vibrational polarizability: 21.1069534 26.0208810 22.2791530 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 114.7516 173.0966 Red. masses -- 3.9445 6.6752 5.4262 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3074 3.4164 5.5004 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.05 0.04 -0.11 0.03 0.02 0.10 -0.08 -0.04 2 8 -0.02 0.10 -0.09 0.06 -0.10 0.13 0.15 -0.12 0.05 3 8 0.00 -0.02 0.10 0.01 0.31 -0.26 0.10 0.25 0.05 4 6 -0.03 -0.07 -0.02 -0.03 -0.16 0.10 -0.13 -0.01 -0.06 5 6 -0.02 -0.02 0.03 0.02 -0.11 0.15 0.02 -0.03 -0.12 6 6 0.01 -0.01 -0.05 0.07 -0.02 0.03 0.01 0.02 -0.09 7 6 -0.03 -0.02 0.04 0.02 0.00 0.01 -0.01 0.03 -0.10 8 6 0.01 0.01 -0.09 -0.03 -0.06 0.05 -0.03 0.00 -0.10 9 6 0.02 -0.06 -0.09 -0.09 -0.13 0.07 -0.20 0.00 -0.03 10 1 -0.04 -0.11 0.00 -0.03 -0.21 0.12 -0.20 0.01 -0.03 11 1 -0.05 -0.03 0.10 0.04 -0.14 0.22 0.06 -0.03 -0.14 12 1 0.03 0.02 -0.16 -0.07 -0.03 0.00 -0.06 0.01 -0.12 13 1 0.04 -0.09 -0.14 -0.15 -0.15 0.05 -0.35 0.03 0.03 14 6 0.09 0.01 -0.26 0.22 0.05 -0.19 -0.06 0.01 0.18 15 1 0.13 0.02 -0.36 0.28 0.13 -0.36 -0.11 0.03 0.30 16 1 0.11 0.03 -0.34 0.28 0.03 -0.22 -0.06 -0.02 0.28 17 6 -0.10 -0.06 0.30 0.02 0.08 -0.06 -0.10 0.02 0.21 18 1 -0.13 -0.08 0.45 0.06 0.12 -0.08 -0.12 0.03 0.37 19 1 -0.13 -0.07 0.38 -0.03 0.10 -0.09 -0.17 0.02 0.30 4 5 6 A A A Frequencies -- 217.1311 288.5257 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 16 -0.03 -0.13 -0.05 0.20 -0.03 0.06 0.02 -0.01 -0.03 2 8 -0.13 -0.05 -0.05 -0.23 0.23 0.03 -0.12 0.09 -0.07 3 8 -0.11 0.29 0.34 0.29 0.11 -0.15 0.01 0.05 0.02 4 6 0.23 -0.03 -0.11 0.08 -0.02 -0.02 -0.06 0.02 0.03 5 6 0.00 -0.02 -0.06 0.03 -0.04 -0.03 0.03 -0.03 -0.04 6 6 -0.01 -0.01 0.04 -0.02 -0.11 0.03 0.00 -0.02 -0.01 7 6 -0.04 0.00 0.07 -0.18 -0.08 0.10 -0.04 -0.01 0.02 8 6 -0.07 -0.04 0.06 -0.14 0.01 0.09 -0.01 0.01 0.03 9 6 0.18 -0.04 -0.05 -0.07 0.00 0.06 -0.08 0.02 0.05 10 1 0.47 -0.04 -0.23 0.22 -0.03 -0.08 -0.15 0.06 0.07 11 1 0.05 -0.02 -0.10 -0.08 -0.01 -0.03 0.05 -0.03 -0.06 12 1 -0.13 -0.03 0.10 -0.01 0.00 0.02 0.04 0.00 0.03 13 1 0.36 -0.05 -0.10 -0.13 0.01 0.10 -0.20 0.04 0.10 14 6 0.06 0.03 -0.05 -0.12 -0.19 -0.07 0.19 0.11 0.08 15 1 0.06 0.07 -0.04 -0.15 -0.35 0.01 0.16 0.34 0.16 16 1 0.13 0.03 -0.12 -0.20 -0.11 -0.26 0.41 0.03 0.10 17 6 -0.03 0.10 -0.08 -0.16 0.06 -0.11 0.04 -0.25 -0.04 18 1 0.04 0.17 -0.15 -0.06 0.16 -0.22 -0.09 -0.42 -0.16 19 1 -0.09 0.13 -0.13 -0.23 0.10 -0.16 0.27 -0.33 0.01 7 8 9 A A A Frequencies -- 349.0633 362.3153 394.3631 Red. masses -- 3.9286 4.6306 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 16 0.01 0.09 0.03 -0.02 0.14 -0.11 0.00 -0.02 -0.05 2 8 0.12 -0.04 0.20 0.00 0.07 0.02 -0.02 0.01 -0.01 3 8 0.00 -0.08 0.00 -0.12 -0.04 0.12 -0.03 0.00 0.04 4 6 0.23 -0.06 -0.16 0.05 0.00 0.00 0.07 -0.08 -0.02 5 6 -0.04 0.00 -0.05 0.11 -0.04 -0.08 0.08 0.01 0.04 6 6 -0.07 0.00 -0.03 0.11 -0.16 -0.03 0.06 0.11 0.10 7 6 -0.11 0.02 -0.05 0.02 -0.13 -0.01 0.06 0.12 0.06 8 6 -0.10 0.04 0.00 0.05 -0.07 0.03 -0.03 0.05 -0.02 9 6 -0.06 -0.02 -0.02 -0.17 0.02 0.13 -0.16 -0.03 0.03 10 1 0.63 -0.12 -0.34 0.04 0.04 -0.01 0.18 -0.16 -0.06 11 1 -0.14 0.01 0.04 0.05 -0.03 -0.05 0.18 -0.04 0.08 12 1 -0.09 0.05 -0.06 0.21 -0.10 0.00 -0.09 0.08 -0.08 13 1 -0.05 -0.02 -0.03 -0.51 0.10 0.30 -0.42 -0.02 0.08 14 6 0.04 0.08 0.02 0.11 -0.16 0.02 -0.12 -0.03 -0.07 15 1 0.04 0.22 0.03 0.08 -0.15 0.10 -0.11 -0.33 -0.13 16 1 0.16 0.03 0.05 0.14 -0.17 0.01 -0.37 0.09 -0.20 17 6 -0.09 -0.12 -0.03 -0.05 0.11 0.00 0.13 -0.07 0.02 18 1 -0.18 -0.23 -0.05 0.12 0.32 0.04 -0.03 -0.26 0.04 19 1 0.03 -0.17 0.01 -0.29 0.20 -0.01 0.37 -0.13 -0.05 10 11 12 A A A Frequencies -- 445.7069 470.3732 529.7506 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 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 -0.05 0.03 0.14 2 8 0.12 -0.03 0.04 0.05 -0.08 -0.13 -0.06 -0.05 -0.03 3 8 0.02 -0.03 0.02 0.01 0.02 -0.03 0.01 0.02 -0.03 4 6 -0.11 -0.01 -0.01 0.12 0.12 0.05 -0.03 0.01 -0.18 5 6 -0.04 -0.03 -0.06 0.03 0.08 0.09 0.05 0.09 -0.12 6 6 -0.14 -0.01 0.21 -0.01 -0.11 0.17 0.03 0.02 -0.05 7 6 -0.08 -0.03 0.21 -0.05 -0.04 -0.05 0.07 -0.04 0.13 8 6 0.03 0.02 -0.02 0.02 0.04 -0.14 0.00 -0.14 -0.04 9 6 0.02 -0.04 -0.02 -0.09 0.22 -0.07 -0.05 -0.02 -0.05 10 1 -0.28 0.06 0.05 0.21 0.01 0.03 -0.05 0.03 -0.17 11 1 0.02 -0.04 -0.09 -0.01 0.14 -0.06 0.01 0.08 -0.05 12 1 0.03 0.04 -0.11 0.05 -0.01 0.01 -0.05 -0.12 -0.04 13 1 0.06 -0.05 -0.04 -0.32 0.22 -0.01 -0.16 0.07 0.12 14 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 0.01 0.02 0.01 15 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 -0.21 -0.04 0.58 16 1 0.24 0.09 -0.48 0.13 -0.08 -0.06 0.23 0.08 -0.51 17 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 0.10 0.02 0.01 18 1 -0.06 0.01 0.21 -0.18 -0.08 0.47 0.15 0.06 -0.02 19 1 0.08 0.12 -0.53 0.02 0.06 -0.48 0.09 0.04 -0.06 13 14 15 A A A Frequencies -- 560.0041 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 7.2853 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 -0.01 0.01 0.03 0.01 -0.02 -0.04 0.00 2 8 0.00 -0.06 0.08 0.03 -0.10 -0.14 0.00 0.09 0.03 3 8 -0.03 0.00 0.03 0.02 0.00 0.00 -0.02 0.00 -0.01 4 6 -0.06 0.02 0.07 0.09 -0.03 0.12 0.02 -0.02 0.04 5 6 0.15 0.02 0.01 -0.03 -0.12 0.01 -0.01 -0.06 -0.01 6 6 0.16 -0.02 -0.03 -0.05 0.02 -0.03 0.01 0.02 -0.10 7 6 -0.10 0.06 -0.01 -0.04 0.02 -0.01 0.03 0.02 -0.10 8 6 -0.11 0.07 -0.03 0.07 0.09 0.00 0.03 0.04 0.03 9 6 0.07 0.03 -0.10 0.00 0.02 0.07 0.03 -0.03 0.06 10 1 -0.27 -0.02 0.17 0.12 0.02 0.08 0.09 0.02 0.00 11 1 0.17 0.01 0.02 -0.05 -0.10 0.01 -0.02 -0.06 0.00 12 1 -0.19 0.08 0.00 0.00 0.07 0.11 0.07 0.03 0.02 13 1 0.32 -0.04 -0.26 -0.22 -0.02 0.06 0.06 -0.05 0.01 14 6 0.05 -0.11 0.01 -0.05 0.04 -0.01 -0.02 0.01 0.00 15 1 -0.10 -0.37 0.36 -0.23 0.00 0.44 -0.17 -0.03 0.39 16 1 0.00 -0.01 -0.34 0.14 0.09 -0.45 0.11 0.05 -0.29 17 6 -0.08 -0.05 -0.03 -0.04 0.01 -0.01 0.00 0.01 0.01 18 1 -0.18 -0.19 -0.17 0.05 0.07 -0.40 -0.15 -0.08 0.60 19 1 0.08 -0.13 0.07 -0.15 -0.06 0.38 0.11 0.10 -0.48 16 17 18 A A A Frequencies -- 629.4944 699.5865 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 16 0.04 0.12 0.02 0.08 0.04 -0.10 -0.01 0.02 0.03 2 8 -0.12 -0.19 -0.08 -0.09 -0.09 0.00 -0.08 0.03 0.07 3 8 0.05 0.01 0.02 0.04 -0.01 0.02 0.01 0.00 0.00 4 6 0.00 -0.02 0.02 -0.04 0.02 0.01 0.00 0.00 -0.05 5 6 0.04 -0.06 -0.08 -0.13 0.15 0.23 0.06 -0.07 -0.15 6 6 0.00 0.02 -0.04 -0.01 -0.02 0.02 -0.12 -0.04 0.34 7 6 -0.01 0.03 -0.01 0.09 -0.03 -0.12 0.11 0.07 -0.35 8 6 -0.03 -0.02 0.04 -0.08 -0.11 0.03 -0.02 -0.03 0.02 9 6 0.04 -0.03 0.06 -0.06 0.02 -0.02 0.05 -0.03 0.02 10 1 -0.11 0.09 0.04 0.31 -0.21 -0.08 -0.31 0.19 0.05 11 1 0.02 -0.06 -0.02 -0.25 0.12 0.34 0.19 -0.05 -0.26 12 1 -0.20 -0.04 0.24 -0.10 -0.14 0.12 -0.05 -0.05 0.11 13 1 0.02 -0.02 0.07 0.27 0.02 -0.08 0.09 0.00 0.06 14 6 -0.02 0.02 0.00 0.01 0.00 0.01 0.02 0.00 -0.03 15 1 0.10 0.02 -0.32 -0.12 0.04 0.37 0.03 -0.07 -0.06 16 1 -0.19 -0.02 0.32 0.24 0.02 -0.33 0.10 0.07 -0.41 17 6 -0.01 0.00 0.00 0.05 -0.01 0.02 0.02 0.00 0.03 18 1 -0.17 -0.13 0.46 0.08 0.04 0.14 0.02 0.00 0.01 19 1 0.17 0.06 -0.47 -0.03 0.01 0.05 -0.09 -0.07 0.45 19 20 21 A A A Frequencies -- 819.6465 841.1118 860.3334 Red. masses -- 2.2645 3.9867 1.9116 Frc consts -- 0.8964 1.6618 0.8337 IR Inten -- 11.3632 4.8998 7.3608 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 0.01 0.02 -0.02 -0.01 0.01 0.01 2 8 0.00 0.00 0.00 -0.08 0.01 0.15 0.03 0.02 -0.03 3 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 4 6 0.06 -0.03 -0.07 0.15 0.00 0.19 -0.04 0.02 0.06 5 6 0.06 0.13 0.10 0.04 -0.13 -0.01 0.09 -0.03 -0.02 6 6 0.02 0.08 0.00 -0.07 0.04 -0.06 0.02 0.10 0.03 7 6 -0.07 -0.04 -0.06 0.06 -0.07 0.04 -0.03 -0.08 -0.01 8 6 0.08 -0.08 0.02 -0.08 -0.13 -0.11 0.01 -0.13 -0.01 9 6 0.11 -0.07 0.01 0.03 0.16 -0.21 -0.08 0.03 0.03 10 1 -0.48 -0.01 0.20 -0.31 -0.09 0.41 0.39 -0.10 -0.11 11 1 0.07 0.07 0.23 0.04 -0.11 -0.09 0.34 -0.06 -0.12 12 1 0.14 -0.10 0.04 -0.03 -0.15 -0.08 0.22 -0.17 -0.02 13 1 -0.51 0.09 0.37 -0.43 0.12 -0.16 0.51 -0.01 -0.13 14 6 -0.02 0.08 0.00 -0.09 0.08 -0.03 -0.01 0.11 0.01 15 1 -0.04 -0.05 0.02 -0.10 0.27 0.03 -0.01 -0.15 -0.05 16 1 -0.16 0.15 -0.08 0.03 0.03 0.04 -0.30 0.22 -0.07 17 6 -0.12 -0.04 -0.04 0.09 -0.03 0.02 -0.06 -0.06 -0.03 18 1 -0.13 -0.03 0.01 0.24 0.17 0.07 0.05 0.08 0.02 19 1 -0.21 -0.01 -0.07 -0.11 0.06 -0.05 -0.27 0.02 -0.07 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 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 2 8 -0.02 -0.02 0.00 0.02 0.01 -0.03 -0.03 -0.01 0.03 3 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.04 -0.03 0.04 -0.02 0.01 -0.14 0.01 0.06 5 6 0.07 0.07 0.00 0.11 0.06 0.02 0.06 0.03 -0.01 6 6 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.01 7 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 8 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 0.02 -0.01 9 6 -0.04 -0.03 0.02 -0.05 -0.01 0.04 0.12 -0.03 -0.05 10 1 -0.16 -0.06 0.06 -0.14 -0.09 0.12 0.64 -0.18 -0.26 11 1 0.13 0.03 0.03 0.25 0.02 -0.04 0.26 0.00 -0.12 12 1 -0.13 0.16 0.07 0.08 -0.06 -0.02 -0.02 0.02 0.01 13 1 0.10 -0.16 -0.21 0.30 -0.04 -0.06 -0.49 0.03 0.16 14 6 -0.04 -0.01 -0.02 -0.12 -0.05 -0.05 -0.04 -0.03 -0.02 15 1 -0.03 0.19 0.00 -0.10 0.57 0.03 -0.03 0.22 0.01 16 1 0.13 -0.07 0.05 0.42 -0.24 0.13 0.17 -0.10 0.06 17 6 0.04 -0.13 -0.01 -0.03 0.06 0.00 -0.01 -0.01 -0.01 18 1 0.42 0.40 0.18 -0.20 -0.18 -0.08 0.00 0.01 0.01 19 1 -0.55 0.12 -0.12 0.24 -0.06 0.06 -0.04 0.00 0.01 25 26 27 A A A Frequencies -- 1027.2300 1030.3092 1041.7787 Red. masses -- 3.5217 1.3596 1.3570 Frc consts -- 2.1894 0.8503 0.8677 IR Inten -- 105.1032 35.1283 108.4673 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.18 -0.08 0.15 0.00 0.00 0.00 0.01 0.00 -0.01 3 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.04 0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 0.02 0.07 -0.04 0.01 0.00 -0.01 -0.01 0.00 0.01 6 6 -0.03 -0.01 0.00 0.02 0.01 -0.05 0.00 0.00 0.01 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.02 -0.01 0.00 0.05 8 6 0.29 0.11 -0.15 0.01 0.00 0.00 -0.02 -0.01 -0.01 9 6 -0.07 0.00 0.02 0.00 0.01 0.00 0.01 -0.01 0.01 10 1 0.09 -0.07 -0.03 0.02 0.00 -0.01 -0.01 0.04 0.01 11 1 -0.17 0.07 0.10 -0.06 -0.02 0.10 0.03 0.02 -0.08 12 1 0.52 -0.07 0.03 0.02 0.00 0.00 -0.06 0.03 -0.11 13 1 0.13 -0.27 -0.45 0.01 0.00 -0.01 0.00 0.01 0.04 14 6 0.03 0.03 -0.01 -0.06 -0.02 0.15 0.02 0.00 -0.04 15 1 -0.01 -0.11 0.05 0.24 0.09 -0.61 -0.07 -0.03 0.19 16 1 -0.14 0.06 0.06 0.24 0.08 -0.60 -0.07 -0.03 0.19 17 6 -0.03 0.07 -0.02 0.01 0.01 -0.05 0.04 0.02 -0.15 18 1 -0.20 -0.16 -0.04 -0.06 -0.04 0.20 -0.15 -0.10 0.63 19 1 0.18 -0.06 0.15 -0.05 -0.04 0.20 -0.19 -0.10 0.62 28 29 30 A A A Frequencies -- 1069.4483 1076.7641 1086.2638 Red. masses -- 1.7458 4.2549 1.6085 Frc consts -- 1.1764 2.9066 1.1182 IR Inten -- 36.4397 180.4170 53.6678 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 -0.17 0.02 -0.05 -0.06 -0.01 -0.02 2 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 3 8 0.01 0.00 0.00 0.34 -0.04 0.11 0.12 -0.01 0.04 4 6 -0.05 0.00 -0.09 0.03 -0.04 0.02 -0.02 0.03 -0.01 5 6 0.03 -0.08 0.00 -0.06 0.07 0.02 0.06 -0.05 -0.02 6 6 -0.01 0.00 0.01 -0.03 -0.03 -0.04 0.01 0.02 0.03 7 6 0.00 -0.02 0.01 0.02 -0.03 0.00 -0.01 0.03 0.00 8 6 0.03 0.05 0.14 0.00 0.04 0.06 0.01 -0.01 -0.07 9 6 -0.03 0.07 -0.13 -0.01 -0.03 -0.03 0.02 0.03 0.03 10 1 -0.05 -0.33 0.00 -0.09 -0.20 0.11 0.07 0.27 -0.12 11 1 0.04 -0.21 0.37 0.23 0.21 -0.65 -0.27 -0.21 0.75 12 1 0.24 -0.19 0.70 0.15 -0.01 0.04 0.00 0.06 -0.26 13 1 -0.03 0.11 -0.05 -0.17 -0.18 -0.22 0.14 0.15 0.19 14 6 0.00 0.00 -0.02 0.04 0.01 0.04 -0.02 -0.01 -0.02 15 1 -0.03 0.01 0.05 0.05 -0.19 -0.05 -0.03 0.10 0.04 16 1 -0.02 -0.01 0.06 -0.10 0.08 -0.10 0.05 -0.05 0.08 17 6 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 18 1 -0.07 -0.05 0.10 -0.06 -0.05 -0.02 0.05 0.05 -0.01 19 1 0.05 -0.03 0.10 0.13 -0.02 0.01 -0.09 0.02 -0.02 31 32 33 A A A Frequencies -- 1115.4253 1146.6066 1192.4120 Red. masses -- 1.7667 1.1696 1.2257 Frc consts -- 1.2950 0.9060 1.0268 IR Inten -- 89.1236 1.9936 3.3025 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 2 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 3 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 6 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 7 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 8 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 9 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 10 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 11 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.22 0.10 -0.12 12 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.35 13 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 0.00 0.06 0.09 14 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 15 1 0.00 0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 16 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 17 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 18 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 0.04 19 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.01 34 35 36 A A A Frequencies -- 1198.2813 1230.0018 1262.9243 Red. masses -- 1.9597 2.0918 1.8212 Frc consts -- 1.6579 1.8645 1.7115 IR Inten -- 21.0858 8.1102 42.6327 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 2 8 0.00 0.03 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 3 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 5 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 6 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 7 6 -0.07 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 8 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 9 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 10 1 0.01 0.03 -0.01 0.00 0.05 -0.02 0.02 0.53 -0.22 11 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 12 1 -0.04 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 13 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 14 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 15 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 16 1 0.21 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 17 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 18 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 19 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 37 38 39 A A A Frequencies -- 1311.2798 1313.6127 1330.6805 Red. masses -- 2.1599 2.4599 1.2073 Frc consts -- 2.1881 2.5010 1.2595 IR Inten -- 13.9218 7.3907 18.6839 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 3 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.13 -0.11 -0.02 0.09 -0.08 0.01 -0.01 0.02 5 6 -0.03 -0.10 0.02 0.10 -0.04 0.09 -0.05 0.02 -0.04 6 6 0.10 0.06 0.04 -0.15 -0.10 -0.07 0.07 -0.01 0.02 7 6 0.03 -0.07 0.00 -0.08 0.17 0.01 -0.03 -0.01 -0.01 8 6 -0.05 0.00 -0.08 0.01 -0.08 -0.04 0.02 -0.01 0.01 9 6 0.07 0.03 0.16 0.04 0.01 0.09 -0.01 0.00 -0.01 10 1 -0.07 -0.63 0.14 0.00 -0.13 0.00 0.00 -0.04 0.02 11 1 -0.16 0.00 -0.06 0.12 -0.03 0.02 0.07 -0.05 0.06 12 1 -0.10 0.00 0.00 0.12 -0.11 0.05 -0.07 0.03 -0.03 13 1 -0.19 -0.29 -0.35 -0.15 -0.26 -0.32 0.01 0.02 0.02 14 6 -0.02 -0.02 -0.01 0.02 0.01 0.01 0.02 -0.05 0.00 15 1 -0.02 0.29 0.04 0.00 -0.26 -0.03 0.01 0.57 0.08 16 1 -0.09 0.04 -0.04 -0.01 0.00 0.00 -0.46 0.17 -0.16 17 6 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.04 -0.01 -0.01 18 1 -0.16 -0.20 -0.09 0.39 0.47 0.18 0.24 0.33 0.12 19 1 -0.16 0.05 -0.03 0.35 -0.13 0.07 0.39 -0.16 0.08 40 41 42 A A A Frequencies -- 1350.1956 1734.3111 1790.8076 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.15 0.55 0.12 0.01 -0.02 0.00 5 6 0.01 0.03 0.00 -0.01 -0.05 -0.01 0.05 -0.02 0.02 6 6 -0.07 -0.09 -0.04 0.00 0.02 0.00 -0.37 0.53 -0.08 7 6 0.01 0.11 0.02 0.01 -0.01 0.00 0.24 0.00 0.07 8 6 -0.01 -0.02 -0.01 0.02 0.04 0.00 -0.01 -0.01 -0.01 9 6 0.00 0.00 0.00 -0.17 -0.52 -0.21 0.00 0.01 0.00 10 1 0.01 0.04 -0.01 0.11 0.02 0.30 0.00 0.02 0.00 11 1 0.16 -0.06 0.07 0.07 -0.08 0.22 -0.10 0.04 -0.05 12 1 0.15 -0.06 0.04 0.07 -0.09 0.19 0.02 -0.03 -0.01 13 1 0.00 -0.01 0.00 0.05 -0.22 0.22 0.00 0.01 -0.01 14 6 0.05 -0.04 0.01 0.00 -0.01 0.00 0.29 -0.43 0.06 15 1 0.02 0.37 0.06 0.00 0.01 0.00 0.26 0.01 0.10 16 1 -0.47 0.17 -0.16 0.00 -0.01 0.00 -0.10 -0.25 -0.08 17 6 0.07 0.00 0.02 -0.01 0.00 0.00 -0.20 -0.05 -0.06 18 1 -0.22 -0.34 -0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 19 1 -0.51 0.21 -0.10 0.00 0.00 0.00 0.01 -0.12 -0.02 43 44 45 A A A Frequencies -- 1804.9757 2706.3466 2719.9506 Red. masses -- 9.9167 1.0677 1.0706 Frc consts -- 19.0353 4.6075 4.6664 IR Inten -- 0.7785 56.4959 41.6738 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 6 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 9 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 11 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 12 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 13 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 14 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 15 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.17 0.01 -0.07 16 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.21 -0.05 17 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.03 -0.02 0.00 19 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 -0.01 46 47 48 A A A Frequencies -- 2723.7960 2728.9466 2756.4581 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.1017 70.6771 107.4335 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 5 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 10 1 0.01 0.00 0.01 -0.02 -0.01 -0.04 0.38 0.22 0.79 11 1 -0.03 -0.09 -0.03 0.08 0.25 0.09 0.03 0.09 0.03 12 1 -0.02 -0.09 -0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 13 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.34 -0.22 14 6 0.01 0.01 0.01 -0.06 -0.04 -0.03 0.00 0.00 0.00 15 1 -0.13 0.01 -0.05 0.64 -0.05 0.25 0.02 0.00 0.01 16 1 -0.03 -0.11 -0.03 0.17 0.59 0.14 0.00 -0.01 0.00 17 6 -0.03 0.08 0.01 0.00 0.02 0.00 0.00 0.00 0.00 18 1 0.56 -0.43 0.07 0.11 -0.08 0.01 0.00 0.00 0.00 19 1 -0.22 -0.61 -0.16 -0.05 -0.13 -0.04 0.00 0.01 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 -- 153.5659 176.4930 145.1152 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 -0.16 -0.09 -0.34 -0.01 -0.01 -0.02 -0.02 -0.01 -0.05 11 1 -0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 -0.04 -0.01 12 1 0.02 0.05 0.02 0.01 0.03 0.01 0.01 0.02 0.01 13 1 -0.08 0.76 -0.49 -0.01 0.06 -0.04 -0.01 0.06 -0.04 14 6 0.00 0.00 0.00 0.02 -0.03 0.00 -0.03 0.05 -0.01 15 1 -0.03 0.00 -0.01 -0.29 0.00 -0.12 0.56 0.00 0.22 16 1 0.01 0.03 0.01 0.11 0.32 0.09 -0.21 -0.58 -0.16 17 6 0.01 0.00 0.00 -0.05 -0.02 -0.02 -0.03 -0.01 -0.01 18 1 -0.06 0.05 -0.01 0.45 -0.39 0.05 0.25 -0.21 0.03 19 1 -0.02 -0.07 -0.02 0.17 0.59 0.15 0.09 0.31 0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.810431841.480662089.15274 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= 0.134483 (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 0.138766D-45 -45.857718 -105.591297 Total V=0 0.100061D+17 16.000266 36.841974 Vib (Bot) 0.221757D-59 -59.654124 -137.358696 Vib (Bot) 1 0.335610D+01 0.525835 1.210781 Vib (Bot) 2 0.178299D+01 0.251148 0.578291 Vib (Bot) 3 0.116305D+01 0.065600 0.151049 Vib (Bot) 4 0.912077D+00 -0.039968 -0.092031 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 0.505106D+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 -0.520043 -1.197444 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 2.203860 5.074575 Vib (V=0) 1 0.389314D+01 0.590301 1.359217 Vib (V=0) 2 0.235177D+01 0.371395 0.855168 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 16 0.000019310 -0.000014756 -0.000003546 2 8 0.000016965 0.000001989 -0.000000993 3 8 -0.000022671 0.000004411 -0.000007201 4 6 -0.000005714 0.000017682 -0.000012687 5 6 -0.000003552 -0.000006549 0.000028200 6 6 -0.000000480 -0.000004658 -0.000005982 7 6 0.000001543 -0.000003731 -0.000004718 8 6 -0.000018854 0.000011466 0.000011718 9 6 0.000010223 -0.000009738 -0.000004527 10 1 0.000003223 -0.000002467 0.000002364 11 1 0.000000452 -0.000000558 -0.000002497 12 1 -0.000001461 -0.000000638 -0.000002681 13 1 -0.000000699 0.000002416 -0.000000754 14 6 -0.000006201 0.000001804 0.000004974 15 1 0.000000919 0.000001177 -0.000002376 16 1 0.000001409 0.000001904 -0.000000726 17 6 0.000006133 0.000001871 -0.000003686 18 1 0.000000247 -0.000000727 0.000001829 19 1 -0.000000792 -0.000000897 0.000003291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028200 RMS 0.000008351 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024188 RMS 0.000003822 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= 60.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007118 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 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 R2 2.75200 -0.00002 0.00000 -0.00005 -0.00005 2.75194 R3 3.55429 0.00001 0.00000 0.00015 0.00015 3.55444 R4 2.73368 0.00001 0.00000 0.00006 0.00006 2.73373 R5 2.82305 -0.00001 0.00000 -0.00007 -0.00007 2.82298 R6 2.53822 0.00000 0.00000 0.00002 0.00002 2.53823 R7 2.04809 0.00000 0.00000 0.00002 0.00002 2.04811 R8 2.84729 0.00000 0.00000 0.00000 0.00000 2.84728 R9 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08746 R10 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R11 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R12 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R13 2.51881 -0.00001 0.00000 0.00000 0.00000 2.51880 R14 2.84938 0.00000 0.00000 -0.00002 -0.00002 2.84936 R15 2.09381 0.00000 0.00000 0.00001 0.00001 2.09383 R16 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 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 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R20 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 A1 1.94734 0.00000 0.00000 0.00002 0.00002 1.94737 A2 1.68746 0.00000 0.00000 0.00003 0.00003 1.68749 A3 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A4 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 A5 2.02695 0.00000 0.00000 0.00003 0.00003 2.02699 A6 2.06980 0.00000 0.00000 0.00003 0.00003 2.06983 A7 2.18574 0.00000 0.00000 -0.00006 -0.00006 2.18568 A8 1.82084 0.00000 0.00000 -0.00005 -0.00005 1.82079 A9 1.79848 0.00000 0.00000 -0.00009 -0.00009 1.79838 A10 1.92657 0.00000 0.00000 -0.00003 -0.00003 1.92654 A11 1.94056 0.00000 0.00000 0.00007 0.00007 1.94064 A12 1.97855 0.00000 0.00000 0.00005 0.00005 1.97860 A13 1.98303 0.00000 0.00000 0.00002 0.00002 1.98305 A14 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A15 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A16 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A17 1.95362 0.00000 0.00000 0.00002 0.00002 1.95365 A18 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A19 2.13657 0.00000 0.00000 -0.00002 -0.00002 2.13655 A20 1.85252 0.00000 0.00000 0.00004 0.00004 1.85256 A21 1.90246 0.00000 0.00000 -0.00011 -0.00011 1.90235 A22 1.80290 0.00000 0.00000 -0.00003 -0.00003 1.80287 A23 1.89156 0.00000 0.00000 0.00008 0.00008 1.89165 A24 1.99797 0.00000 0.00000 -0.00003 -0.00003 1.99794 A25 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A26 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A27 2.19467 0.00000 0.00000 0.00000 0.00000 2.19467 A28 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A29 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A30 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A31 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A32 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A33 2.15402 0.00000 0.00000 0.00000 0.00000 2.15403 A34 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 D1 1.86684 0.00000 0.00000 0.00019 0.00019 1.86703 D2 -0.06847 0.00000 0.00000 0.00019 0.00019 -0.06828 D3 1.00790 0.00000 0.00000 -0.00010 -0.00010 1.00780 D4 -1.02079 0.00000 0.00000 -0.00013 -0.00013 -1.02091 D5 3.13908 0.00000 0.00000 -0.00008 -0.00008 3.13900 D6 -0.99796 0.00000 0.00000 -0.00013 -0.00013 -0.99809 D7 -3.02664 0.00000 0.00000 -0.00016 -0.00016 -3.02680 D8 1.13322 0.00000 0.00000 -0.00011 -0.00011 1.13311 D9 1.10931 0.00000 0.00000 -0.00015 -0.00015 1.10916 D10 -0.92470 0.00000 0.00000 -0.00022 -0.00022 -0.92492 D11 -3.06605 0.00000 0.00000 -0.00017 -0.00017 -3.06622 D12 -1.04247 0.00000 0.00000 0.00003 0.00003 -1.04244 D13 0.88466 0.00000 0.00000 -0.00007 -0.00007 0.88459 D14 -3.13907 0.00000 0.00000 0.00007 0.00007 -3.13901 D15 2.06131 0.00000 0.00000 -0.00006 -0.00006 2.06125 D16 -2.29474 0.00000 0.00000 -0.00016 -0.00016 -2.29490 D17 -0.03529 0.00000 0.00000 -0.00002 -0.00002 -0.03532 D18 -0.00165 0.00000 0.00000 -0.00002 -0.00002 -0.00167 D19 3.10904 0.00000 0.00000 -0.00002 -0.00002 3.10901 D20 -3.10259 0.00000 0.00000 0.00007 0.00007 -3.10252 D21 0.00809 0.00000 0.00000 0.00007 0.00007 0.00817 D22 1.15232 0.00000 0.00000 0.00001 0.00001 1.15234 D23 -1.97714 0.00000 0.00000 0.00000 0.00000 -1.97713 D24 -0.78912 0.00000 0.00000 0.00008 0.00008 -0.78904 D25 2.36461 0.00000 0.00000 0.00008 0.00008 2.36468 D26 -3.04620 0.00000 0.00000 -0.00007 -0.00007 -3.04627 D27 0.10753 0.00000 0.00000 -0.00008 -0.00008 0.10745 D28 -0.10879 0.00000 0.00000 0.00000 0.00000 -0.10879 D29 3.02501 0.00000 0.00000 -0.00007 -0.00007 3.02493 D30 3.02034 0.00000 0.00000 0.00000 0.00000 3.02035 D31 -0.12905 0.00000 0.00000 -0.00007 -0.00007 -0.12912 D32 3.12998 0.00000 0.00000 -0.00008 -0.00008 3.12989 D33 -0.01954 0.00000 0.00000 0.00000 0.00000 -0.01953 D34 0.00203 0.00000 0.00000 -0.00009 -0.00009 0.00194 D35 3.13570 0.00000 0.00000 0.00000 0.00000 3.13570 D36 -1.09412 0.00000 0.00000 -0.00002 -0.00002 -1.09414 D37 0.94720 0.00000 0.00000 -0.00008 -0.00008 0.94712 D38 -3.07082 0.00000 0.00000 0.00000 0.00000 -3.07082 D39 2.05498 0.00000 0.00000 0.00005 0.00005 2.05503 D40 -2.18689 0.00000 0.00000 -0.00001 -0.00001 -2.18690 D41 0.07828 0.00000 0.00000 0.00007 0.00007 0.07835 D42 -0.00110 0.00000 0.00000 0.00003 0.00003 -0.00107 D43 3.13962 0.00000 0.00000 0.00012 0.00012 3.13974 D44 3.13192 0.00000 0.00000 -0.00005 -0.00005 3.13187 D45 -0.01055 0.00000 0.00000 0.00004 0.00004 -0.01050 D46 1.09565 0.00001 0.00000 0.00014 0.00014 1.09579 D47 -2.01723 0.00000 0.00000 0.00014 0.00014 -2.01709 D48 -0.91329 0.00000 0.00000 0.00010 0.00010 -0.91319 D49 2.25702 0.00000 0.00000 0.00010 0.00010 2.25712 D50 3.10949 0.00000 0.00000 0.00005 0.00005 3.10953 D51 -0.00339 0.00000 0.00000 0.00004 0.00004 -0.00335 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000296 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-7.126260D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.697 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4563 -DE/DX = 0.0 ! ! R3 R(1,5) 1.8808 -DE/DX = 0.0 ! ! R4 R(2,8) 1.4466 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4939 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3432 -DE/DX = 0.0 ! ! R7 R(4,10) 1.0838 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5067 -DE/DX = 0.0 ! ! R9 R(5,11) 1.1046 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4854 -DE/DX = 0.0 ! ! R11 R(6,14) 1.3359 -DE/DX = 0.0 ! ! R12 R(7,8) 1.5301 -DE/DX = 0.0 ! ! R13 R(7,17) 1.3329 -DE/DX = 0.0 ! ! R14 R(8,9) 1.5078 -DE/DX = 0.0 ! ! R15 R(8,12) 1.108 -DE/DX = 0.0 ! ! R16 R(9,13) 1.0799 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0808 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0798 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0816 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.5745 -DE/DX = 0.0 ! ! A2 A(2,1,5) 96.6843 -DE/DX = 0.0 ! ! A3 A(3,1,5) 106.6462 -DE/DX = 0.0 ! ! A4 A(1,2,8) 117.0874 -DE/DX = 0.0 ! ! A5 A(5,4,9) 116.1358 -DE/DX = 0.0 ! ! A6 A(5,4,10) 118.5909 -DE/DX = 0.0 ! ! A7 A(9,4,10) 125.2338 -DE/DX = 0.0 ! ! A8 A(1,5,4) 104.3265 -DE/DX = 0.0 ! ! A9 A(1,5,6) 103.0451 -DE/DX = 0.0 ! ! A10 A(1,5,11) 110.3841 -DE/DX = 0.0 ! ! A11 A(4,5,6) 111.1862 -DE/DX = 0.0 ! ! A12 A(4,5,11) 113.3623 -DE/DX = 0.0 ! ! A13 A(6,5,11) 113.6192 -DE/DX = 0.0 ! ! A14 A(5,6,7) 112.6318 -DE/DX = 0.0 ! ! A15 A(5,6,14) 122.5186 -DE/DX = 0.0 ! ! A16 A(7,6,14) 124.8457 -DE/DX = 0.0 ! ! A17 A(6,7,8) 111.9343 -DE/DX = 0.0 ! ! A18 A(6,7,17) 125.6478 -DE/DX = 0.0 ! ! A19 A(8,7,17) 122.4163 -DE/DX = 0.0 ! ! A20 A(2,8,7) 106.1416 -DE/DX = 0.0 ! ! A21 A(2,8,9) 109.0027 -DE/DX = 0.0 ! ! A22 A(2,8,12) 103.2986 -DE/DX = 0.0 ! ! A23 A(7,8,9) 108.3786 -DE/DX = 0.0 ! ! A24 A(7,8,12) 114.475 -DE/DX = 0.0 ! ! A25 A(9,8,12) 114.9652 -DE/DX = 0.0 ! ! A26 A(4,9,8) 115.1134 -DE/DX = 0.0 ! ! A27 A(4,9,13) 125.7454 -DE/DX = 0.0 ! ! A28 A(8,9,13) 119.1182 -DE/DX = 0.0 ! ! A29 A(6,14,15) 123.4292 -DE/DX = 0.0 ! ! A30 A(6,14,16) 123.6929 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.8765 -DE/DX = 0.0 ! ! A32 A(7,17,18) 123.5851 -DE/DX = 0.0 ! ! A33 A(7,17,19) 123.4164 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9984 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) 106.9621 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) -3.9228 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 57.7481 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) -58.4868 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) 179.8558 -DE/DX = 0.0 ! ! D6 D(3,1,5,4) -57.1788 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -173.4138 -DE/DX = 0.0 ! ! D8 D(3,1,5,11) 64.9288 -DE/DX = 0.0 ! ! D9 D(1,2,8,7) 63.5585 -DE/DX = 0.0 ! ! D10 D(1,2,8,9) -52.9816 -DE/DX = 0.0 ! ! D11 D(1,2,8,12) -175.6716 -DE/DX = 0.0 ! ! D12 D(9,4,5,1) -59.729 -DE/DX = 0.0 ! ! D13 D(9,4,5,6) 50.6873 -DE/DX = 0.0 ! ! D14 D(9,4,5,11) -179.8557 -DE/DX = 0.0 ! ! D15 D(10,4,5,1) 118.1045 -DE/DX = 0.0 ! ! D16 D(10,4,5,6) -131.4792 -DE/DX = 0.0 ! ! D17 D(10,4,5,11) -2.0222 -DE/DX = 0.0 ! ! D18 D(5,4,9,8) -0.0943 -DE/DX = 0.0 ! ! D19 D(5,4,9,13) 178.1348 -DE/DX = 0.0 ! ! D20 D(10,4,9,8) -177.7654 -DE/DX = 0.0 ! ! D21 D(10,4,9,13) 0.4638 -DE/DX = 0.0 ! ! D22 D(1,5,6,7) 66.0233 -DE/DX = 0.0 ! ! D23 D(1,5,6,14) -113.2815 -DE/DX = 0.0 ! ! D24 D(4,5,6,7) -45.2133 -DE/DX = 0.0 ! ! D25 D(4,5,6,14) 135.4819 -DE/DX = 0.0 ! ! D26 D(11,5,6,7) -174.5343 -DE/DX = 0.0 ! ! D27 D(11,5,6,14) 6.1609 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) -6.2329 -DE/DX = 0.0 ! ! D29 D(5,6,7,17) 173.3201 -DE/DX = 0.0 ! ! D30 D(14,6,7,8) 173.0528 -DE/DX = 0.0 ! ! D31 D(14,6,7,17) -7.3942 -DE/DX = 0.0 ! ! D32 D(5,6,14,15) 179.3344 -DE/DX = 0.0 ! ! D33 D(5,6,14,16) -1.1194 -DE/DX = 0.0 ! ! D34 D(7,6,14,15) 0.1162 -DE/DX = 0.0 ! ! D35 D(7,6,14,16) 179.6625 -DE/DX = 0.0 ! ! D36 D(6,7,8,2) -62.6885 -DE/DX = 0.0 ! ! D37 D(6,7,8,9) 54.2705 -DE/DX = 0.0 ! ! D38 D(6,7,8,12) -175.9453 -DE/DX = 0.0 ! ! D39 D(17,7,8,2) 117.7417 -DE/DX = 0.0 ! ! D40 D(17,7,8,9) -125.2993 -DE/DX = 0.0 ! ! D41 D(17,7,8,12) 4.485 -DE/DX = 0.0 ! ! D42 D(6,7,17,18) -0.0629 -DE/DX = 0.0 ! ! D43 D(6,7,17,19) 179.8868 -DE/DX = 0.0 ! ! D44 D(8,7,17,18) 179.446 -DE/DX = 0.0 ! ! D45 D(8,7,17,19) -0.6043 -DE/DX = 0.0 ! ! D46 D(2,8,9,4) 62.776 -DE/DX = 0.0 ! ! D47 D(2,8,9,13) -115.5788 -DE/DX = 0.0 ! ! D48 D(7,8,9,4) -52.3276 -DE/DX = 0.0 ! ! D49 D(7,8,9,13) 129.3176 -DE/DX = 0.0 ! ! D50 D(12,8,9,4) 178.1604 -DE/DX = 0.0 ! ! 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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 Tue Mar 13 21:18:27 2018.