Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 200. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\secondbutadiene\endo\xlt15endo2buta product.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 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 C 0.47919 -0.33953 1.71499 C 0.30422 0.86146 0.84426 C -1.10222 0.94287 0.30987 C -1.58969 -0.35783 -0.21621 C -0.49787 -1.42971 -0.19636 C 0.07255 -1.51011 1.19693 H -1.43394 3.01281 0.70457 H 0.94636 -0.21355 2.6848 H 0.65445 1.79787 1.31418 C -1.80584 2.07843 0.31129 C -2.82226 -0.60255 -0.66106 H -0.80163 -2.40166 -0.63327 H 0.14994 -2.47381 1.67819 H -3.13821 -1.56445 -1.04118 H -2.81203 2.15616 -0.07546 H -3.60964 0.13879 -0.68053 S 1.31974 0.48181 -0.69265 O 0.5335 -0.96669 -1.09901 O 2.68449 0.24293 -0.244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4937 estimate D2E/DX2 ! ! R2 R(1,6) 1.3431 estimate D2E/DX2 ! ! R3 R(1,8) 1.0838 estimate D2E/DX2 ! ! R4 R(2,3) 1.5067 estimate D2E/DX2 ! ! R5 R(2,9) 1.1047 estimate D2E/DX2 ! ! R6 R(2,17) 1.8808 estimate D2E/DX2 ! ! R7 R(3,4) 1.4853 estimate D2E/DX2 ! ! R8 R(3,10) 1.3359 estimate D2E/DX2 ! ! R9 R(4,5) 1.5302 estimate D2E/DX2 ! ! R10 R(4,11) 1.333 estimate D2E/DX2 ! ! R11 R(5,6) 1.5077 estimate D2E/DX2 ! ! R12 R(5,12) 1.1081 estimate D2E/DX2 ! ! R13 R(5,18) 1.4467 estimate D2E/DX2 ! ! R14 R(6,13) 1.08 estimate D2E/DX2 ! ! R15 R(7,10) 1.0798 estimate D2E/DX2 ! ! R16 R(10,15) 1.0808 estimate D2E/DX2 ! ! R17 R(11,14) 1.0815 estimate D2E/DX2 ! ! R18 R(11,16) 1.0816 estimate D2E/DX2 ! ! R19 R(17,18) 1.6975 estimate D2E/DX2 ! ! R20 R(17,19) 1.4563 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.1314 estimate D2E/DX2 ! ! A2 A(2,1,8) 118.5976 estimate D2E/DX2 ! ! A3 A(6,1,8) 125.2356 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.0716 estimate D2E/DX2 ! ! A5 A(1,2,9) 113.3556 estimate D2E/DX2 ! ! A6 A(1,2,17) 104.5249 estimate D2E/DX2 ! ! A7 A(3,2,9) 113.6408 estimate D2E/DX2 ! ! A8 A(3,2,17) 103.0079 estimate D2E/DX2 ! ! A9 A(9,2,17) 110.3358 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.6218 estimate D2E/DX2 ! ! A11 A(2,3,10) 122.4932 estimate D2E/DX2 ! ! A12 A(4,3,10) 124.8825 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.0033 estimate D2E/DX2 ! ! A14 A(3,4,11) 125.62 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.3767 estimate D2E/DX2 ! ! A16 A(4,5,6) 108.6208 estimate D2E/DX2 ! ! A17 A(4,5,12) 114.4391 estimate D2E/DX2 ! ! A18 A(4,5,18) 106.0452 estimate D2E/DX2 ! ! A19 A(6,5,12) 114.9181 estimate D2E/DX2 ! ! A20 A(6,5,18) 108.9014 estimate D2E/DX2 ! ! A21 A(12,5,18) 103.306 estimate D2E/DX2 ! ! A22 A(1,6,5) 115.1199 estimate D2E/DX2 ! ! A23 A(1,6,13) 125.7419 estimate D2E/DX2 ! ! A24 A(5,6,13) 119.1114 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.6784 estimate D2E/DX2 ! ! A26 A(3,10,15) 123.4444 estimate D2E/DX2 ! ! A27 A(7,10,15) 112.8758 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.4154 estimate D2E/DX2 ! ! A29 A(4,11,16) 123.5917 estimate D2E/DX2 ! ! A30 A(14,11,16) 112.9929 estimate D2E/DX2 ! ! A31 A(2,17,18) 96.7634 estimate D2E/DX2 ! ! A32 A(2,17,19) 106.6996 estimate D2E/DX2 ! ! A33 A(18,17,19) 111.5819 estimate D2E/DX2 ! ! A34 A(5,18,17) 116.9979 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 50.6964 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9228 estimate D2E/DX2 ! ! D3 D(6,1,2,17) -59.7299 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -131.3557 estimate D2E/DX2 ! ! D5 D(8,1,2,9) -1.9749 estimate D2E/DX2 ! ! D6 D(8,1,2,17) 118.218 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.1939 estimate D2E/DX2 ! ! D8 D(2,1,6,13) 178.284 estimate D2E/DX2 ! ! D9 D(8,1,6,5) -177.6002 estimate D2E/DX2 ! ! D10 D(8,1,6,13) 0.4899 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -46.0804 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 134.4742 estimate D2E/DX2 ! ! D13 D(9,2,3,4) -175.3097 estimate D2E/DX2 ! ! D14 D(9,2,3,10) 5.2449 estimate D2E/DX2 ! ! D15 D(17,2,3,4) 65.3186 estimate D2E/DX2 ! ! D16 D(17,2,3,10) -114.1268 estimate D2E/DX2 ! ! D17 D(1,2,17,18) 57.1233 estimate D2E/DX2 ! ! D18 D(1,2,17,19) -57.8564 estimate D2E/DX2 ! ! D19 D(3,2,17,18) -59.0468 estimate D2E/DX2 ! ! D20 D(3,2,17,19) -174.0265 estimate D2E/DX2 ! ! D21 D(9,2,17,18) 179.316 estimate D2E/DX2 ! ! D22 D(9,2,17,19) 64.3363 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -4.9854 estimate D2E/DX2 ! ! D24 D(2,3,4,11) 174.9925 estimate D2E/DX2 ! ! D25 D(10,3,4,5) 174.4443 estimate D2E/DX2 ! ! D26 D(10,3,4,11) -5.5778 estimate D2E/DX2 ! ! D27 D(2,3,10,7) -1.0013 estimate D2E/DX2 ! ! D28 D(2,3,10,15) 179.4684 estimate D2E/DX2 ! ! D29 D(4,3,10,7) 179.6228 estimate D2E/DX2 ! ! D30 D(4,3,10,15) 0.0925 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 53.3549 estimate D2E/DX2 ! ! D32 D(3,4,5,12) -176.7433 estimate D2E/DX2 ! ! D33 D(3,4,5,18) -63.5555 estimate D2E/DX2 ! ! D34 D(11,4,5,6) -126.6239 estimate D2E/DX2 ! ! D35 D(11,4,5,12) 3.2779 estimate D2E/DX2 ! ! D36 D(11,4,5,18) 116.4657 estimate D2E/DX2 ! ! D37 D(3,4,11,14) 179.7328 estimate D2E/DX2 ! ! D38 D(3,4,11,16) -0.2131 estimate D2E/DX2 ! ! D39 D(5,4,11,14) -0.2914 estimate D2E/DX2 ! ! D40 D(5,4,11,16) 179.7627 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -52.2724 estimate D2E/DX2 ! ! D42 D(4,5,6,13) 129.5019 estimate D2E/DX2 ! ! D43 D(12,5,6,1) 178.0903 estimate D2E/DX2 ! ! D44 D(12,5,6,13) -0.1355 estimate D2E/DX2 ! ! D45 D(18,5,6,1) 62.7933 estimate D2E/DX2 ! ! D46 D(18,5,6,13) -115.4324 estimate D2E/DX2 ! ! D47 D(4,5,18,17) 62.9347 estimate D2E/DX2 ! ! D48 D(6,5,18,17) -53.7871 estimate D2E/DX2 ! ! D49 D(12,5,18,17) -176.3756 estimate D2E/DX2 ! ! D50 D(2,17,18,5) -2.9575 estimate D2E/DX2 ! ! D51 D(19,17,18,5) 108.0257 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479194 -0.339526 1.714988 2 6 0 0.304218 0.861455 0.844258 3 6 0 -1.102215 0.942866 0.309872 4 6 0 -1.589687 -0.357831 -0.216210 5 6 0 -0.497872 -1.429713 -0.196360 6 6 0 0.072553 -1.510111 1.196931 7 1 0 -1.433944 3.012805 0.704569 8 1 0 0.946360 -0.213548 2.684799 9 1 0 0.654450 1.797871 1.314182 10 6 0 -1.805839 2.078428 0.311290 11 6 0 -2.822262 -0.602547 -0.661062 12 1 0 -0.801632 -2.401659 -0.633273 13 1 0 0.149935 -2.473805 1.678187 14 1 0 -3.138214 -1.564448 -1.041175 15 1 0 -2.812028 2.156159 -0.075461 16 1 0 -3.609641 0.138792 -0.680525 17 16 0 1.319741 0.481813 -0.692649 18 8 0 0.533496 -0.966692 -1.099008 19 8 0 2.684487 0.242929 -0.243998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493701 0.000000 3 C 2.473810 1.506735 0.000000 4 C 2.830217 2.489604 1.485330 0.000000 5 C 2.407575 2.641152 2.500126 1.530159 0.000000 6 C 1.343134 2.408811 2.860778 2.467338 1.507683 7 H 3.989883 2.769301 2.133185 3.497610 4.628593 8 H 1.083812 2.226111 3.342788 3.855931 3.444697 9 H 2.181703 1.104702 2.196712 3.467752 3.745248 10 C 3.610851 2.493475 1.335885 2.502066 3.778298 11 C 4.076077 3.766187 2.507903 1.333049 2.510566 12 H 3.377460 3.748855 3.487939 2.229844 1.108080 13 H 2.159841 3.441395 3.887648 3.330521 2.241363 14 H 4.709831 4.614131 3.501035 2.129420 2.775477 15 H 4.501810 3.497589 2.131671 2.798942 4.269475 16 H 4.762966 4.262100 2.813291 2.131299 3.518200 17 S 2.679148 1.880824 2.661482 3.065415 2.684018 18 O 2.883550 2.677867 2.882170 2.378645 1.446680 19 O 3.006692 2.689341 3.890475 4.316277 3.595471 6 7 8 9 10 6 C 0.000000 7 H 4.792570 0.000000 8 H 2.158325 4.471746 0.000000 9 H 3.360818 2.491803 2.451450 0.000000 10 C 4.146122 1.079831 4.296661 2.671615 0.000000 11 C 3.557494 4.106476 5.054564 4.663810 3.027575 12 H 2.215560 5.613026 4.341994 4.852711 4.687410 13 H 1.079954 5.793056 2.599293 4.316741 5.139677 14 H 3.914217 5.186849 5.691358 5.589025 4.107911 15 H 4.835424 1.800390 5.230681 3.751793 1.080757 16 H 4.449975 3.861618 5.675094 4.991380 2.828354 17 S 3.015585 3.992608 3.468443 2.490380 3.650524 18 O 2.403978 4.791671 3.880062 3.671638 4.090744 19 O 3.460004 5.053065 3.436176 2.994465 4.882666 11 12 13 14 15 11 C 0.000000 12 H 2.705646 0.000000 13 H 4.219911 2.500706 0.000000 14 H 1.081464 2.515337 4.362772 0.000000 15 H 2.820194 5.012639 5.769322 3.857709 0.000000 16 H 1.081632 3.786956 5.150107 1.803701 2.252123 17 S 4.281708 3.580246 3.965474 4.917521 4.500652 18 O 3.403749 2.014598 3.182974 3.720499 4.689603 19 O 5.586865 4.392995 4.183228 6.148654 5.822416 16 17 18 19 16 H 0.000000 17 S 4.941317 0.000000 18 O 4.308458 1.697491 0.000000 19 O 6.310107 1.456326 2.611702 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543955 -0.103506 1.721340 2 6 0 0.335010 0.968488 0.702363 3 6 0 -1.072803 0.939280 0.166211 4 6 0 -1.522149 -0.432253 -0.184773 5 6 0 -0.399864 -1.460651 -0.029026 6 6 0 0.171645 -1.342721 1.361147 7 1 0 -1.464426 3.032587 0.289387 8 1 0 1.006594 0.160911 2.665107 9 1 0 0.657729 1.967740 1.045456 10 6 0 -1.808913 2.044703 0.022089 11 6 0 -2.746827 -0.768043 -0.590271 12 1 0 -0.675128 -2.489489 -0.334909 13 1 0 0.276466 -2.233006 1.963399 14 1 0 -3.034610 -1.779887 -0.841106 15 1 0 -2.816648 2.042544 -0.368422 16 1 0 -3.555263 -0.058451 -0.703577 17 16 0 1.362171 0.421475 -0.775208 18 8 0 0.618357 -1.089554 -0.987355 19 8 0 2.732922 0.282264 -0.303457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6586039 0.9800155 0.8654275 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.027926178997 -0.195598188583 3.252861638263 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.633077638725 1.830176677737 1.327274430686 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.027303608160 1.774981480598 0.314093864947 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.876445287085 -0.816839556007 -0.349170309273 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.755632839068 -2.760230456001 -0.054850416795 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.324361125606 -2.537375849959 2.572194716795 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.767363949197 5.730759452940 0.546861879589 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 1.902187198794 0.304078193840 5.036323168812 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.242928126003 3.718490468729 1.975625684202 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -3.418349647487 3.863928848868 0.041741651141 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -5.190751559044 -1.451391702269 -1.115450275885 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -1.275807281929 -4.704451982248 -0.632885970397 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 0.522445336672 -4.219769909108 3.710285640277 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -5.734580877589 -3.363499845112 -1.589459689149 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -5.322694143398 3.859848336799 -0.696217176513 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -6.718473504585 -0.110456107390 -1.329567516946 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 2.574130137841 0.796471972287 -1.464929906794 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 1.168524919186 -2.058959351274 -1.865831488037 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 5.164473190173 0.533402139856 -0.573450925768 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1733717926 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) = -0.340755144510E-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 -- -1.17452 -1.11417 -1.04111 -1.01075 -0.99246 Alpha occ. eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 Alpha occ. eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 Alpha occ. eigenvalues -- -0.54954 -0.53107 -0.52515 -0.50995 -0.48444 Alpha occ. eigenvalues -- -0.47805 -0.47419 -0.45595 -0.43666 -0.41088 Alpha occ. eigenvalues -- -0.40035 -0.38619 -0.36642 -0.32418 Alpha virt. eigenvalues -- -0.01185 -0.00302 0.01391 0.03077 0.04609 Alpha virt. eigenvalues -- 0.05548 0.11175 0.11467 0.12639 0.13104 Alpha virt. eigenvalues -- 0.13531 0.14637 0.18443 0.18830 0.19450 Alpha virt. eigenvalues -- 0.19803 0.20258 0.20493 0.20565 0.20891 Alpha virt. eigenvalues -- 0.21121 0.21372 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 -- -1.17452 -1.11417 -1.04111 -1.01075 -0.99246 1 1 C 1S 0.21951 -0.17935 -0.07508 0.44034 -0.10300 2 1PX -0.02143 0.05272 0.02062 -0.02707 0.01954 3 1PY -0.00608 0.03978 -0.05354 -0.04937 0.12517 4 1PZ -0.09981 0.05846 0.01509 -0.05464 -0.00961 5 2 C 1S 0.28253 -0.14370 -0.20911 0.25280 0.20331 6 1PX 0.01866 0.09708 0.08639 0.03568 -0.06491 7 1PY -0.08848 0.05446 -0.02953 -0.08262 0.06794 8 1PZ -0.04776 -0.01793 0.00582 0.09692 -0.06345 9 3 C 1S 0.18088 -0.25031 -0.39908 -0.10794 0.27550 10 1PX 0.06404 -0.00924 0.05190 0.14833 0.02723 11 1PY -0.04654 0.06046 -0.05860 0.01470 0.18061 12 1PZ 0.00804 0.00034 0.00250 0.08049 0.01066 13 4 C 1S 0.15978 -0.29602 -0.21230 -0.32789 -0.26726 14 1PX 0.07394 -0.06111 0.08492 0.13124 0.07524 15 1PY 0.00953 0.00177 -0.11560 0.01490 0.17243 16 1PZ 0.01981 -0.01756 -0.01636 0.07226 0.01985 17 5 C 1S 0.22293 -0.32550 0.17722 -0.07366 -0.27299 18 1PX 0.05900 -0.01535 0.15950 0.05567 0.11697 19 1PY 0.08898 -0.07974 -0.00087 -0.02022 0.02429 20 1PZ 0.00223 0.00286 -0.10441 0.16072 -0.10325 21 6 C 1S 0.19161 -0.22655 0.03595 0.32416 -0.27285 22 1PX 0.00324 0.02583 0.00741 0.05074 0.03429 23 1PY 0.08035 -0.06056 -0.03610 0.13636 -0.00586 24 1PZ -0.06055 0.06893 -0.05414 0.05778 0.03309 25 7 H 1S 0.01863 -0.03351 -0.11871 -0.04003 0.13767 26 8 H 1S 0.05914 -0.04582 -0.03110 0.16723 -0.03250 27 9 H 1S 0.08841 -0.03339 -0.09819 0.09627 0.10329 28 10 C 1S 0.05302 -0.11003 -0.32747 -0.14892 0.31575 29 1PX 0.02904 -0.03232 -0.06588 0.01095 0.08161 30 1PY -0.03302 0.05957 0.10808 0.05634 -0.05358 31 1PZ 0.00513 -0.00531 -0.01398 0.01630 0.01851 32 11 C 1S 0.04126 -0.13456 -0.18070 -0.36240 -0.29976 33 1PX 0.03466 -0.07523 -0.04941 -0.09950 -0.09005 34 1PY 0.00759 -0.01712 -0.05174 -0.03613 0.02255 35 1PZ 0.01044 -0.02418 -0.02794 -0.02632 -0.02989 36 12 H 1S 0.05735 -0.10944 0.07014 -0.05403 -0.13484 37 13 H 1S 0.04642 -0.06480 0.01656 0.11268 -0.11269 38 14 H 1S 0.01312 -0.04644 -0.05147 -0.13628 -0.13458 39 15 H 1S 0.01412 -0.03952 -0.12413 -0.08159 0.10205 40 16 H 1S 0.01174 -0.04415 -0.08533 -0.14479 -0.09334 41 17 S 1S 0.52271 0.27372 0.01970 -0.04629 0.11126 42 1PX 0.08550 0.28455 -0.07519 -0.04459 -0.16270 43 1PY -0.10366 -0.00013 -0.14313 0.07029 -0.05985 44 1PZ 0.16761 0.05538 -0.05254 0.05976 -0.00708 45 1D 0 -0.02360 -0.02222 -0.00832 0.01760 -0.00130 46 1D+1 0.01688 0.03838 0.00011 -0.01601 -0.01562 47 1D-1 0.00404 0.00101 -0.00156 0.00089 0.01183 48 1D+2 0.03965 0.04601 -0.02115 -0.00605 -0.02578 49 1D-2 0.00433 -0.01068 0.02131 -0.00779 0.01260 50 18 O 1S 0.30186 -0.20421 0.59744 -0.29142 0.33792 51 1PX -0.00532 0.12789 -0.06178 0.04110 0.06259 52 1PY 0.10313 0.02654 0.02430 -0.01403 0.10104 53 1PZ 0.11440 -0.09103 0.11138 -0.01315 -0.01644 54 19 O 1S 0.39394 0.49924 -0.10657 -0.10982 -0.21203 55 1PX -0.22908 -0.20618 0.02698 0.02836 0.02804 56 1PY 0.00813 0.02394 -0.02746 0.00739 -0.01475 57 1PZ -0.05210 -0.07471 0.00417 0.02892 0.01700 6 7 8 9 10 O O O O O Eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 1 1 C 1S -0.10846 0.32096 -0.17591 0.16475 -0.22823 2 1PX -0.03163 0.02437 -0.05211 -0.03053 -0.09256 3 1PY -0.16084 -0.17193 -0.23570 -0.00099 -0.12162 4 1PZ 0.03267 0.10171 -0.02539 0.06500 -0.08547 5 2 C 1S -0.27786 -0.22135 -0.27671 -0.11049 0.12860 6 1PX -0.08635 0.05786 -0.04321 -0.16656 -0.20559 7 1PY 0.04242 -0.05712 -0.09974 -0.10227 0.13840 8 1PZ -0.00638 0.11466 -0.21207 0.11043 -0.12440 9 3 C 1S 0.11716 -0.10238 0.10610 0.23384 0.22382 10 1PX -0.14932 -0.18708 -0.07978 -0.05419 0.16056 11 1PY 0.16491 0.12521 -0.14812 -0.24074 0.06199 12 1PZ -0.02456 -0.02617 -0.08981 -0.00807 0.06814 13 4 C 1S -0.12494 -0.10424 0.14075 0.22493 -0.20156 14 1PX 0.15434 -0.24781 0.07961 0.08616 -0.09536 15 1PY 0.01096 0.03765 0.13280 0.22525 0.14058 16 1PZ 0.05704 -0.05544 0.06823 0.05575 0.02506 17 5 C 1S 0.29183 -0.28970 -0.08488 -0.18811 -0.09931 18 1PX 0.07920 0.10294 -0.06633 -0.00883 0.18886 19 1PY -0.08096 -0.01529 0.10635 0.16614 -0.10777 20 1PZ 0.05525 0.04109 0.21708 -0.09369 0.13595 21 6 C 1S 0.24803 0.24488 0.21664 -0.10298 0.25125 22 1PX -0.04001 0.11842 -0.02821 0.04040 -0.01314 23 1PY -0.09129 0.10392 -0.04532 0.15794 -0.19300 24 1PZ -0.07243 0.19133 0.01546 0.10688 0.01088 25 7 H 1S 0.16890 0.10718 -0.07691 -0.18138 -0.15682 26 8 H 1S -0.06109 0.17733 -0.14113 0.09961 -0.19488 27 9 H 1S -0.11403 -0.09548 -0.22367 -0.11314 0.07167 28 10 C 1S 0.38117 0.24154 -0.05680 -0.21291 -0.22192 29 1PX 0.01228 -0.06675 -0.01689 0.02969 0.19254 30 1PY -0.01924 0.01886 -0.07955 -0.16617 -0.16778 31 1PZ 0.00508 -0.01461 -0.02971 0.00472 0.05320 32 11 C 1S -0.31138 0.28000 -0.15349 -0.17889 0.19394 33 1PX -0.02462 -0.06901 0.06537 0.11077 -0.22049 34 1PY -0.00451 0.03297 0.06530 0.10576 -0.00353 35 1PZ -0.00521 -0.01198 0.03780 0.04717 -0.05151 36 12 H 1S 0.14673 -0.13529 -0.11757 -0.16163 -0.03249 37 13 H 1S 0.12995 0.13042 0.12260 -0.08681 0.21806 38 14 H 1S -0.13569 0.12307 -0.12211 -0.16440 0.14046 39 15 H 1S 0.16386 0.15365 -0.01660 -0.12190 -0.21775 40 16 H 1S -0.12872 0.17406 -0.07911 -0.10076 0.18508 41 17 S 1S -0.20619 -0.03208 0.33603 -0.32246 -0.12938 42 1PX 0.16858 0.03547 -0.10737 0.10158 0.00091 43 1PY 0.01831 -0.13370 -0.11966 -0.06574 0.01584 44 1PZ -0.04124 -0.07915 -0.07497 -0.07505 -0.00419 45 1D 0 -0.01030 -0.01021 -0.01494 -0.01354 -0.00674 46 1D+1 0.02131 0.01443 -0.00243 0.01785 -0.00644 47 1D-1 -0.01587 -0.00026 0.00448 -0.00826 0.00345 48 1D+2 0.02619 -0.01917 -0.02394 0.01467 0.00068 49 1D-2 -0.00966 0.01598 0.02020 0.00435 -0.00978 50 18 O 1S -0.01905 0.25618 -0.15524 0.18160 0.10794 51 1PX -0.11371 0.15403 0.20986 -0.02848 0.07192 52 1PY -0.16432 0.06407 0.29280 -0.04511 -0.08718 53 1PZ 0.08134 -0.06981 -0.04287 -0.06747 -0.00154 54 19 O 1S 0.27988 0.00289 -0.27861 0.32381 0.14259 55 1PX 0.01272 0.00891 -0.08904 0.11533 0.08351 56 1PY 0.00491 -0.03309 -0.03330 -0.02636 -0.00355 57 1PZ -0.02166 -0.01506 -0.04761 0.00220 0.01411 11 12 13 14 15 O O O O O Eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 1 1 C 1S 0.01008 -0.06689 -0.14953 0.06253 0.01123 2 1PX 0.06778 -0.16309 0.00726 0.01638 -0.09720 3 1PY 0.02703 0.03020 0.05772 0.32795 -0.13631 4 1PZ 0.28446 -0.15451 -0.17361 -0.02808 -0.26965 5 2 C 1S 0.04723 0.08012 0.19701 0.00160 -0.02573 6 1PX -0.01370 -0.17818 0.24310 0.02540 0.00694 7 1PY 0.29316 -0.01635 0.11531 -0.08681 -0.05116 8 1PZ 0.04291 0.10262 0.05707 0.31830 0.06020 9 3 C 1S 0.03635 -0.10328 -0.17992 0.05334 -0.01231 10 1PX 0.01647 0.18619 -0.06556 -0.20771 -0.08135 11 1PY 0.11752 0.02602 -0.18730 -0.01899 0.23687 12 1PZ 0.02515 0.15309 -0.04298 0.07818 0.08043 13 4 C 1S 0.14454 0.03848 0.15615 -0.07247 0.02417 14 1PX -0.08717 0.07218 -0.19028 -0.07093 -0.32627 15 1PY -0.15178 -0.24181 0.12799 0.10721 -0.12432 16 1PZ -0.03867 0.07900 -0.00719 0.14029 -0.05216 17 5 C 1S -0.00121 -0.01458 -0.11652 0.14775 -0.06287 18 1PX -0.24593 -0.20078 0.13358 0.00124 0.13953 19 1PY -0.17969 0.15782 0.03244 -0.26872 -0.03130 20 1PZ -0.04042 0.21667 0.12642 0.24842 0.03862 21 6 C 1S 0.08102 0.02301 0.14490 -0.08115 0.01923 22 1PX -0.01577 -0.14151 -0.00223 -0.15283 0.05493 23 1PY -0.25271 0.07589 -0.20193 -0.10406 0.26527 24 1PZ 0.25051 -0.09406 -0.03629 -0.27462 -0.14068 25 7 H 1S -0.00132 0.21347 0.03872 -0.16953 0.02910 26 8 H 1S 0.18740 -0.15976 -0.16310 0.07776 -0.21296 27 9 H 1S 0.19784 0.01935 0.22350 0.01195 -0.03186 28 10 C 1S -0.04700 0.08252 0.02609 -0.03017 -0.00246 29 1PX 0.16367 0.00835 -0.26601 -0.08247 0.26468 30 1PY -0.03911 0.27436 0.14168 -0.23159 -0.07272 31 1PZ 0.05935 0.07288 -0.08127 0.01712 0.13663 32 11 C 1S -0.10016 0.01935 -0.06199 -0.01612 0.00075 33 1PX 0.29854 0.03764 0.20734 -0.11208 0.35825 34 1PY -0.06033 -0.18364 0.28702 0.10914 -0.01783 35 1PZ 0.08136 0.02464 0.11838 0.05628 0.13201 36 12 H 1S 0.15762 -0.10546 -0.13059 0.19590 -0.04838 37 13 H 1S 0.25955 -0.06970 0.17034 -0.09267 -0.19111 38 14 H 1S -0.07631 0.10419 -0.26473 -0.05857 -0.08183 39 15 H 1S -0.14137 0.01876 0.19654 0.03297 -0.21402 40 16 H 1S -0.22799 -0.08507 -0.01476 0.09331 -0.21631 41 17 S 1S 0.06423 -0.17378 -0.12012 -0.01214 -0.01958 42 1PX 0.04140 -0.05317 -0.04638 0.10783 0.14761 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1S 0.85079 37 13 H 1S 0.00000 0.83076 38 14 H 1S 0.00000 0.00000 0.84098 39 15 H 1S 0.00000 0.00000 0.00000 0.83498 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84069 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.85332 42 1PX 0.00000 0.74006 43 1PY 0.00000 0.00000 0.81342 44 1PZ 0.00000 0.00000 0.00000 1.04204 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.04943 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.09374 47 1D-1 0.00000 0.02412 48 1D+2 0.00000 0.00000 0.08250 49 1D-2 0.00000 0.00000 0.00000 0.11418 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87986 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.57593 52 1PY 0.00000 1.54739 53 1PZ 0.00000 0.00000 1.56973 54 19 O 1S 0.00000 0.00000 0.00000 1.88294 55 1PX 0.00000 0.00000 0.00000 0.00000 1.34706 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.68038 57 1PZ 0.00000 1.74874 Gross orbital populations: 1 1 1 C 1S 1.11020 2 1PX 0.97543 3 1PY 0.95555 4 1PZ 1.02086 5 2 C 1S 1.13462 6 1PX 1.06509 7 1PY 1.11799 8 1PZ 1.10515 9 3 C 1S 1.08865 10 1PX 0.92476 11 1PY 0.94847 12 1PZ 0.94807 13 4 C 1S 1.11204 14 1PX 0.97907 15 1PY 0.97447 16 1PZ 0.98294 17 5 C 1S 1.09976 18 1PX 0.84700 19 1PY 1.02017 20 1PZ 0.87114 21 6 C 1S 1.12563 22 1PX 1.05472 23 1PY 1.05585 24 1PZ 1.03297 25 7 H 1S 0.83813 26 8 H 1S 0.84567 27 9 H 1S 0.81845 28 10 C 1S 1.12113 29 1PX 1.11269 30 1PY 1.07475 31 1PZ 1.07556 32 11 C 1S 1.12109 33 1PX 1.04333 34 1PY 1.14201 35 1PZ 1.01355 36 12 H 1S 0.85079 37 13 H 1S 0.83076 38 14 H 1S 0.84098 39 15 H 1S 0.83498 40 16 H 1S 0.84069 41 17 S 1S 1.85332 42 1PX 0.74006 43 1PY 0.81342 44 1PZ 1.04204 45 1D 0 0.04943 46 1D+1 0.09374 47 1D-1 0.02412 48 1D+2 0.08250 49 1D-2 0.11418 50 18 O 1S 1.87986 51 1PX 1.57593 52 1PY 1.54739 53 1PZ 1.56973 54 19 O 1S 1.88294 55 1PX 1.34706 56 1PY 1.68038 57 1PZ 1.74874 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062045 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422857 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909953 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.048515 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838074 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269169 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838125 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845670 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818447 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384125 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319980 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850792 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.830762 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840984 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834982 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840688 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812811 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572911 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.659109 Mulliken charges: 1 1 C -0.062045 2 C -0.422857 3 C 0.090047 4 C -0.048515 5 C 0.161926 6 C -0.269169 7 H 0.161875 8 H 0.154330 9 H 0.181553 10 C -0.384125 11 C -0.319980 12 H 0.149208 13 H 0.169238 14 H 0.159016 15 H 0.165018 16 H 0.159312 17 S 1.187189 18 O -0.572911 19 O -0.659109 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092285 2 C -0.241303 3 C 0.090047 4 C -0.048515 5 C 0.311134 6 C -0.099931 10 C -0.057232 11 C -0.001653 17 S 1.187189 18 O -0.572911 19 O -0.659109 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6800 Y= 1.0855 Z= 0.5268 Tot= 3.8727 N-N= 3.511733717926D+02 E-N=-6.303169991760D+02 KE=-3.450136616104D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174525 -0.998866 2 O -1.114169 -0.984180 3 O -1.041109 -0.954159 4 O -1.010754 -0.992526 5 O -0.992459 -0.951945 6 O -0.904434 -0.877252 7 O -0.867468 -0.847380 8 O -0.801891 -0.734902 9 O -0.784103 -0.743123 10 O -0.712938 -0.711401 11 O -0.646226 -0.616857 12 O -0.640342 -0.558876 13 O -0.613169 -0.600642 14 O -0.600920 -0.537826 15 O -0.560756 -0.515343 16 O -0.549540 -0.450929 17 O -0.531067 -0.498980 18 O -0.525145 -0.499892 19 O -0.509946 -0.482191 20 O -0.484439 -0.402329 21 O -0.478047 -0.417302 22 O -0.474191 -0.393831 23 O -0.455945 -0.424802 24 O -0.436663 -0.417009 25 O -0.410877 -0.335316 26 O -0.400345 -0.293955 27 O -0.386195 -0.371318 28 O -0.366422 -0.359737 29 O -0.324178 -0.277814 30 V -0.011855 -0.278363 31 V -0.003017 -0.160075 32 V 0.013912 -0.209972 33 V 0.030767 -0.193801 34 V 0.046092 -0.141015 35 V 0.055479 -0.241736 36 V 0.111753 -0.212620 37 V 0.114670 -0.157870 38 V 0.126393 -0.216735 39 V 0.131042 -0.219392 40 V 0.135314 -0.214504 41 V 0.146369 -0.230084 42 V 0.184427 -0.243680 43 V 0.188304 -0.242811 44 V 0.194497 -0.178807 45 V 0.198028 -0.201196 46 V 0.202577 -0.146668 47 V 0.204927 -0.167550 48 V 0.205647 -0.227097 49 V 0.208905 -0.166620 50 V 0.211214 -0.218869 51 V 0.213725 -0.220988 52 V 0.215729 -0.260657 53 V 0.217627 -0.247156 54 V 0.226177 -0.246901 55 V 0.226773 -0.129017 56 V 0.231197 -0.117463 57 V 0.265778 -0.035470 Total kinetic energy from orbitals=-3.450136616104D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003823 0.000005297 -0.000028160 2 6 0.000000177 0.000018431 -0.000030853 3 6 -0.000028017 0.000005510 -0.000028974 4 6 -0.000120904 -0.000035728 -0.000029767 5 6 0.000001533 0.000035746 -0.000051132 6 6 0.000026902 0.000022944 -0.000041588 7 1 -0.000003534 -0.000001482 -0.000006423 8 1 -0.000000662 0.000000632 -0.000002724 9 1 -0.000002612 -0.000000360 -0.000003674 10 6 -0.000017034 -0.000009260 -0.000040873 11 6 0.000065461 -0.000020448 0.000144840 12 1 0.000003361 0.000006228 -0.000004419 13 1 0.000004016 0.000005094 -0.000006503 14 1 0.000007360 0.000004390 0.000017506 15 1 0.000007078 -0.000003377 0.000000223 16 1 0.000021705 -0.000018388 0.000017864 17 16 0.000238896 -0.000029163 0.000089377 18 8 -0.000016237 0.000100458 -0.000047785 19 8 -0.000183666 -0.000086523 0.000053065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238896 RMS 0.000056126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150745 RMS 0.000050082 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 0.04921 0.05117 0.05405 0.06956 Eigenvalues --- 0.08065 0.08120 0.10602 0.11759 0.12436 Eigenvalues --- 0.14138 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18162 0.20701 0.21571 Eigenvalues --- 0.24998 0.25000 0.28036 0.28971 0.29901 Eigenvalues --- 0.31070 0.32000 0.32804 0.33167 0.34150 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.37163 0.51708 0.58137 0.58791 Eigenvalues --- 0.93169 RFO step: Lambda=-1.08713056D-05 EMin= 8.47234790D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00595343 RMS(Int)= 0.00001382 Iteration 2 RMS(Cart)= 0.00002019 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82269 -0.00005 0.00000 -0.00004 -0.00004 2.82265 R2 2.53816 -0.00005 0.00000 0.00007 0.00007 2.53823 R3 2.04811 0.00000 0.00000 -0.00001 -0.00001 2.04810 R4 2.84732 0.00006 0.00000 0.00035 0.00035 2.84767 R5 2.08758 0.00000 0.00000 -0.00001 -0.00001 2.08758 R6 3.55424 -0.00006 0.00000 -0.00045 -0.00045 3.55379 R7 2.80687 0.00000 0.00000 -0.00020 -0.00020 2.80666 R8 2.52446 0.00000 0.00000 -0.00001 -0.00001 2.52445 R9 2.89158 -0.00003 0.00000 -0.00046 -0.00046 2.89112 R10 2.51910 -0.00014 0.00000 -0.00024 -0.00024 2.51886 R11 2.84911 -0.00005 0.00000 -0.00003 -0.00003 2.84908 R12 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09395 R13 2.73383 0.00002 0.00000 0.00012 0.00013 2.73395 R14 2.04082 -0.00001 0.00000 -0.00002 -0.00002 2.04080 R15 2.04058 0.00000 0.00000 -0.00001 -0.00001 2.04057 R16 2.04233 -0.00001 0.00000 -0.00002 -0.00002 2.04231 R17 2.04367 -0.00001 0.00000 -0.00003 -0.00003 2.04364 R18 2.04399 -0.00003 0.00000 -0.00008 -0.00008 2.04391 R19 3.20779 -0.00004 0.00000 -0.00014 -0.00014 3.20765 R20 2.75206 -0.00014 0.00000 -0.00015 -0.00015 2.75191 A1 2.02687 0.00001 0.00000 -0.00010 -0.00010 2.02677 A2 2.06992 -0.00001 0.00000 0.00000 0.00000 2.06992 A3 2.18577 0.00000 0.00000 0.00002 0.00002 2.18579 A4 1.93856 -0.00002 0.00000 0.00029 0.00029 1.93885 A5 1.97843 0.00000 0.00000 0.00013 0.00013 1.97856 A6 1.82430 -0.00010 0.00000 -0.00165 -0.00166 1.82265 A7 1.98341 0.00001 0.00000 0.00005 0.00006 1.98346 A8 1.79783 0.00010 0.00000 0.00124 0.00123 1.79906 A9 1.92572 0.00000 0.00000 -0.00011 -0.00011 1.92561 A10 1.96562 -0.00003 0.00000 0.00001 0.00000 1.96562 A11 2.13791 0.00007 0.00000 0.00023 0.00023 2.13814 A12 2.17961 -0.00004 0.00000 -0.00021 -0.00021 2.17940 A13 1.95483 0.00002 0.00000 -0.00035 -0.00036 1.95446 A14 2.19248 0.00002 0.00000 0.00029 0.00029 2.19277 A15 2.13588 -0.00004 0.00000 0.00007 0.00007 2.13595 A16 1.89579 -0.00005 0.00000 -0.00107 -0.00108 1.89472 A17 1.99734 -0.00001 0.00000 -0.00011 -0.00011 1.99723 A18 1.85084 0.00012 0.00000 0.00087 0.00087 1.85170 A19 2.00570 0.00001 0.00000 0.00018 0.00018 2.00588 A20 1.90069 -0.00007 0.00000 0.00016 0.00016 1.90085 A21 1.80303 0.00000 0.00000 0.00015 0.00015 1.80318 A22 2.00922 0.00002 0.00000 0.00001 0.00000 2.00922 A23 2.19461 -0.00001 0.00000 0.00004 0.00004 2.19465 A24 2.07889 -0.00001 0.00000 0.00002 0.00003 2.07891 A25 2.15859 0.00001 0.00000 0.00005 0.00005 2.15864 A26 2.15451 -0.00001 0.00000 -0.00004 -0.00004 2.15447 A27 1.97006 0.00000 0.00000 0.00000 0.00000 1.97005 A28 2.15400 -0.00001 0.00000 -0.00003 -0.00003 2.15397 A29 2.15708 -0.00001 0.00000 -0.00003 -0.00003 2.15705 A30 1.97210 0.00001 0.00000 0.00007 0.00007 1.97217 A31 1.68884 0.00004 0.00000 -0.00032 -0.00033 1.68851 A32 1.86226 -0.00009 0.00000 -0.00075 -0.00074 1.86151 A33 1.94747 -0.00002 0.00000 -0.00112 -0.00112 1.94635 A34 2.04200 -0.00004 0.00000 0.00016 0.00015 2.04215 D1 0.88482 0.00003 0.00000 0.00165 0.00165 0.88647 D2 -3.14025 0.00003 0.00000 0.00209 0.00209 -3.13815 D3 -1.04248 -0.00003 0.00000 0.00095 0.00095 -1.04153 D4 -2.29259 0.00002 0.00000 -0.00073 -0.00073 -2.29332 D5 -0.03447 0.00002 0.00000 -0.00029 -0.00029 -0.03476 D6 2.06329 -0.00004 0.00000 -0.00144 -0.00144 2.06186 D7 0.00338 -0.00002 0.00000 -0.00414 -0.00414 -0.00075 D8 3.11164 0.00000 0.00000 -0.00165 -0.00165 3.10999 D9 -3.09971 -0.00001 0.00000 -0.00157 -0.00157 -3.10128 D10 0.00855 0.00001 0.00000 0.00091 0.00091 0.00946 D11 -0.80426 0.00003 0.00000 0.00503 0.00503 -0.79923 D12 2.34702 0.00002 0.00000 0.00258 0.00258 2.34960 D13 -3.05973 0.00004 0.00000 0.00455 0.00455 -3.05518 D14 0.09154 0.00002 0.00000 0.00210 0.00210 0.09364 D15 1.14002 -0.00003 0.00000 0.00388 0.00387 1.14390 D16 -1.99189 -0.00005 0.00000 0.00143 0.00143 -1.99046 D17 0.99699 0.00007 0.00000 0.00523 0.00523 1.00222 D18 -1.00979 0.00010 0.00000 0.00676 0.00676 -1.00302 D19 -1.03056 0.00009 0.00000 0.00505 0.00505 -1.02551 D20 -3.03734 0.00013 0.00000 0.00659 0.00659 -3.03075 D21 3.12965 0.00002 0.00000 0.00433 0.00433 3.13398 D22 1.12288 0.00005 0.00000 0.00586 0.00586 1.12874 D23 -0.08701 -0.00007 0.00000 -0.00789 -0.00789 -0.09490 D24 3.05420 -0.00008 0.00000 -0.01016 -0.01016 3.04404 D25 3.04463 -0.00005 0.00000 -0.00537 -0.00537 3.03925 D26 -0.09735 -0.00006 0.00000 -0.00764 -0.00764 -0.10499 D27 -0.01748 0.00001 0.00000 0.00150 0.00150 -0.01598 D28 3.13231 0.00001 0.00000 0.00133 0.00133 3.13364 D29 3.13501 -0.00001 0.00000 -0.00126 -0.00126 3.13375 D30 0.00161 -0.00001 0.00000 -0.00142 -0.00142 0.00019 D31 0.93122 0.00006 0.00000 0.00552 0.00552 0.93673 D32 -3.08475 0.00002 0.00000 0.00474 0.00474 -3.08001 D33 -1.10925 0.00010 0.00000 0.00540 0.00541 -1.10385 D34 -2.21000 0.00007 0.00000 0.00770 0.00770 -2.20231 D35 0.05721 0.00003 0.00000 0.00692 0.00692 0.06413 D36 2.03271 0.00010 0.00000 0.00759 0.00759 2.04030 D37 3.13693 0.00001 0.00000 0.00161 0.00161 3.13854 D38 -0.00372 -0.00001 0.00000 0.00080 0.00080 -0.00291 D39 -0.00509 0.00001 0.00000 -0.00088 -0.00088 -0.00596 D40 3.13745 -0.00002 0.00000 -0.00169 -0.00169 3.13577 D41 -0.91233 -0.00002 0.00000 0.00119 0.00119 -0.91114 D42 2.26023 -0.00004 0.00000 -0.00112 -0.00112 2.25911 D43 3.10826 0.00003 0.00000 0.00213 0.00213 3.11039 D44 -0.00236 0.00001 0.00000 -0.00017 -0.00017 -0.00254 D45 1.09595 0.00006 0.00000 0.00173 0.00172 1.09767 D46 -2.01468 0.00004 0.00000 -0.00058 -0.00058 -2.01526 D47 1.09842 0.00000 0.00000 0.00528 0.00528 1.10370 D48 -0.93876 0.00003 0.00000 0.00600 0.00600 -0.93276 D49 -3.07833 0.00005 0.00000 0.00562 0.00562 -3.07272 D50 -0.05162 -0.00006 0.00000 -0.00782 -0.00782 -0.05944 D51 1.88540 -0.00015 0.00000 -0.00911 -0.00911 1.87629 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.023137 0.001800 NO RMS Displacement 0.005952 0.001200 NO Predicted change in Energy=-5.441761D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476882 -0.340180 1.714119 2 6 0 0.303501 0.862134 0.844945 3 6 0 -1.101695 0.944107 0.306878 4 6 0 -1.589849 -0.357310 -0.216479 5 6 0 -0.496410 -1.427262 -0.200946 6 6 0 0.073899 -1.510367 1.192217 7 1 0 -1.433065 3.014816 0.697913 8 1 0 0.942168 -0.215688 2.685020 9 1 0 0.652450 1.797950 1.317004 10 6 0 -1.804813 2.079977 0.305611 11 6 0 -2.824562 -0.604756 -0.653441 12 1 0 -0.799145 -2.398385 -0.640376 13 1 0 0.152087 -2.475079 1.671276 14 1 0 -3.141058 -1.567680 -1.030448 15 1 0 -2.810394 2.157539 -0.082722 16 1 0 -3.613527 0.134940 -0.668281 17 16 0 1.324777 0.483373 -0.688068 18 8 0 0.534337 -0.960477 -1.102470 19 8 0 2.685517 0.235587 -0.232394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493681 0.000000 3 C 2.474192 1.506921 0.000000 4 C 2.828229 2.489667 1.485221 0.000000 5 C 2.407596 2.641039 2.499529 1.529917 0.000000 6 C 1.343173 2.408750 2.861868 2.466176 1.507669 7 H 3.992063 2.769714 2.133202 3.497417 4.627886 8 H 1.083808 2.226089 3.343360 3.853552 3.444739 9 H 2.181772 1.104697 2.196913 3.467654 3.745137 10 C 3.612089 2.493794 1.335881 2.501831 3.777466 11 C 4.071225 3.765861 2.507880 1.332922 2.510290 12 H 3.377587 3.748732 3.487274 2.229549 1.108073 13 H 2.159889 3.441328 3.889008 3.329100 2.241358 14 H 4.704136 4.613684 3.500931 2.129270 2.775239 15 H 4.502602 3.497854 2.131633 2.798587 4.268407 16 H 4.757417 4.261663 2.813359 2.131128 3.517853 17 S 2.677250 1.880584 2.662698 3.069884 2.684128 18 O 2.884656 2.677241 2.879288 2.379276 1.446746 19 O 2.999748 2.688350 3.890474 4.316310 3.590365 6 7 8 9 10 6 C 0.000000 7 H 4.795056 0.000000 8 H 2.158367 4.475096 0.000000 9 H 3.360842 2.492671 2.451560 0.000000 10 C 4.148036 1.079824 4.298554 2.672189 0.000000 11 C 3.553542 4.106546 5.048262 4.663181 3.027782 12 H 2.215667 5.612095 4.342188 4.852597 4.686362 13 H 1.079944 5.796472 2.599375 4.316787 5.142279 14 H 3.908897 5.186881 5.683777 5.588264 4.108042 15 H 4.837164 1.800374 5.232048 3.752309 1.080746 16 H 4.445852 3.861941 5.667621 4.990543 2.828972 17 S 3.012502 3.991847 3.465949 2.490071 3.651147 18 O 2.404157 4.786961 3.881510 3.671066 4.086401 19 O 3.449409 5.054929 3.428443 2.995827 4.884085 11 12 13 14 15 11 C 0.000000 12 H 2.705474 0.000000 13 H 4.214600 2.500892 0.000000 14 H 1.081446 2.515310 4.355168 0.000000 15 H 2.820673 5.011242 5.771824 3.858080 0.000000 16 H 1.081590 3.786722 5.144470 1.803692 2.253622 17 S 4.289783 3.580202 3.961584 4.926229 4.502102 18 O 3.407399 2.014766 3.183363 3.725911 4.684990 19 O 5.589672 4.387155 4.170124 6.151231 5.824204 16 17 18 19 16 H 0.000000 17 S 4.950621 0.000000 18 O 4.311987 1.697418 0.000000 19 O 6.314910 1.456245 2.610589 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542856 -0.106270 1.719055 2 6 0 0.334029 0.968166 0.702659 3 6 0 -1.073216 0.939302 0.164477 4 6 0 -1.523406 -0.432378 -0.184386 5 6 0 -0.399183 -1.459312 -0.035470 6 6 0 0.173970 -1.345226 1.354330 7 1 0 -1.464728 3.032728 0.286272 8 1 0 1.004768 0.156001 2.663773 9 1 0 0.655725 1.966814 1.048450 10 6 0 -1.809204 2.044695 0.019540 11 6 0 -2.750574 -0.769775 -0.580499 12 1 0 -0.673638 -2.487404 -0.344543 13 1 0 0.280522 -2.237299 1.953606 14 1 0 -3.038994 -1.782074 -0.828673 15 1 0 -2.816805 2.042349 -0.371288 16 1 0 -3.560810 -0.061304 -0.687378 17 16 0 1.365204 0.424202 -0.772934 18 8 0 0.617067 -1.083316 -0.994082 19 8 0 2.732815 0.276784 -0.294856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6619805 0.9798698 0.8647333 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 351.2048084756 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\secondbutadiene\endo\xlt15endo2butaproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000764 0.000006 0.000019 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) = -0.340830118708E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142800 -0.000107799 -0.000027745 2 6 -0.000126149 0.000119966 -0.000092259 3 6 0.000015112 0.000026642 0.000234423 4 6 0.000008220 0.000040658 -0.000110264 5 6 0.000150131 -0.000106825 -0.000101298 6 6 -0.000156946 0.000045603 0.000129671 7 1 0.000000253 0.000000038 -0.000013120 8 1 -0.000021585 -0.000002472 0.000011555 9 1 -0.000044275 0.000005567 0.000004689 10 6 0.000040843 0.000013178 -0.000062861 11 6 -0.000078192 -0.000041753 0.000110701 12 1 0.000030666 -0.000001665 -0.000018131 13 1 0.000024646 0.000000559 -0.000006643 14 1 0.000001638 0.000005357 -0.000015183 15 1 0.000009284 0.000000232 -0.000021642 16 1 0.000002227 -0.000002040 -0.000001897 17 16 0.000058032 -0.000092390 -0.000024694 18 8 -0.000080993 0.000112969 -0.000025395 19 8 0.000024286 -0.000015824 0.000030093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234423 RMS 0.000071914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088210 RMS 0.000029014 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= -7.50D-06 DEPred=-5.44D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-02 DXNew= 5.0454D-01 9.8447D-02 Trust test= 1.38D+00 RLast= 3.28D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00406 0.01176 0.01320 0.01451 0.01778 Eigenvalues --- 0.01971 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 --- 0.14080 0.15974 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.18169 0.20773 0.21707 Eigenvalues --- 0.24998 0.25032 0.28140 0.29058 0.30021 Eigenvalues --- 0.31329 0.32309 0.32805 0.33168 0.34250 Eigenvalues --- 0.35538 0.35802 0.35820 0.35903 0.36000 Eigenvalues --- 0.36015 0.37185 0.51684 0.58137 0.59144 Eigenvalues --- 0.93458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.58179533D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60959 -0.60959 Iteration 1 RMS(Cart)= 0.00702368 RMS(Int)= 0.00001518 Iteration 2 RMS(Cart)= 0.00002377 RMS(Int)= 0.00000416 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82265 0.00008 -0.00002 0.00048 0.00046 2.82311 R2 2.53823 -0.00002 0.00004 0.00000 0.00005 2.53828 R3 2.04810 0.00000 0.00000 0.00001 0.00000 2.04810 R4 2.84767 -0.00009 0.00021 -0.00032 -0.00011 2.84756 R5 2.08758 -0.00001 0.00000 -0.00003 -0.00004 2.08754 R6 3.55379 0.00005 -0.00028 0.00018 -0.00010 3.55369 R7 2.80666 0.00006 -0.00012 0.00031 0.00019 2.80685 R8 2.52445 -0.00001 -0.00001 -0.00004 -0.00004 2.52440 R9 2.89112 0.00008 -0.00028 0.00031 0.00003 2.89115 R10 2.51886 0.00005 -0.00015 0.00018 0.00003 2.51889 R11 2.84908 0.00005 -0.00002 0.00033 0.00031 2.84939 R12 2.09395 0.00000 -0.00001 0.00000 0.00000 2.09395 R13 2.73395 -0.00002 0.00008 0.00000 0.00008 2.73403 R14 2.04080 0.00000 -0.00001 0.00000 -0.00002 2.04078 R15 2.04057 0.00000 -0.00001 -0.00002 -0.00003 2.04055 R16 2.04231 0.00000 -0.00001 0.00000 -0.00001 2.04230 R17 2.04364 0.00000 -0.00002 0.00001 -0.00001 2.04362 R18 2.04391 0.00000 -0.00005 0.00000 -0.00004 2.04386 R19 3.20765 -0.00004 -0.00008 -0.00022 -0.00031 3.20735 R20 2.75191 0.00003 -0.00009 0.00009 0.00000 2.75191 A1 2.02677 0.00000 -0.00006 0.00002 -0.00005 2.02672 A2 2.06992 0.00001 0.00000 0.00008 0.00008 2.07000 A3 2.18579 -0.00001 0.00001 -0.00004 -0.00003 2.18576 A4 1.93885 0.00000 0.00018 0.00039 0.00056 1.93942 A5 1.97856 0.00001 0.00008 0.00025 0.00033 1.97889 A6 1.82265 -0.00005 -0.00101 -0.00085 -0.00186 1.82079 A7 1.98346 -0.00003 0.00003 -0.00046 -0.00043 1.98303 A8 1.79906 0.00004 0.00075 0.00040 0.00115 1.80021 A9 1.92561 0.00002 -0.00007 0.00025 0.00019 1.92580 A10 1.96562 0.00000 0.00000 0.00013 0.00011 1.96573 A11 2.13814 0.00001 0.00014 -0.00010 0.00004 2.13818 A12 2.17940 0.00000 -0.00013 -0.00005 -0.00017 2.17923 A13 1.95446 0.00000 -0.00022 -0.00026 -0.00050 1.95397 A14 2.19277 0.00000 0.00018 0.00007 0.00025 2.19303 A15 2.13595 0.00000 0.00004 0.00018 0.00022 2.13617 A16 1.89472 -0.00006 -0.00066 -0.00127 -0.00193 1.89279 A17 1.99723 0.00002 -0.00007 0.00037 0.00031 1.99754 A18 1.85170 0.00001 0.00053 -0.00002 0.00050 1.85221 A19 2.00588 0.00001 0.00011 0.00022 0.00033 2.00621 A20 1.90085 0.00002 0.00010 0.00106 0.00116 1.90201 A21 1.80318 -0.00001 0.00009 -0.00022 -0.00012 1.80306 A22 2.00922 0.00000 0.00000 -0.00002 -0.00003 2.00919 A23 2.19465 -0.00001 0.00002 -0.00007 -0.00004 2.19460 A24 2.07891 0.00000 0.00002 0.00004 0.00006 2.07897 A25 2.15864 0.00001 0.00003 0.00007 0.00010 2.15874 A26 2.15447 -0.00001 -0.00003 -0.00008 -0.00010 2.15436 A27 1.97005 0.00000 0.00000 0.00002 0.00002 1.97007 A28 2.15397 0.00000 -0.00002 0.00004 0.00002 2.15399 A29 2.15705 0.00000 -0.00002 0.00000 -0.00002 2.15702 A30 1.97217 0.00000 0.00004 -0.00004 0.00000 1.97217 A31 1.68851 0.00002 -0.00020 -0.00029 -0.00051 1.68800 A32 1.86151 0.00000 -0.00045 0.00010 -0.00036 1.86116 A33 1.94635 0.00001 -0.00068 0.00019 -0.00049 1.94586 A34 2.04215 0.00001 0.00009 0.00044 0.00051 2.04266 D1 0.88647 0.00001 0.00101 -0.00139 -0.00038 0.88609 D2 -3.13815 -0.00001 0.00128 -0.00147 -0.00020 -3.13835 D3 -1.04153 -0.00002 0.00058 -0.00158 -0.00099 -1.04253 D4 -2.29332 0.00003 -0.00045 0.00023 -0.00022 -2.29354 D5 -0.03476 0.00001 -0.00018 0.00014 -0.00003 -0.03480 D6 2.06186 0.00001 -0.00087 0.00004 -0.00083 2.06103 D7 -0.00075 0.00005 -0.00252 0.00163 -0.00089 -0.00164 D8 3.10999 0.00000 -0.00101 -0.00029 -0.00130 3.10869 D9 -3.10128 0.00002 -0.00096 -0.00011 -0.00106 -3.10234 D10 0.00946 -0.00002 0.00056 -0.00204 -0.00148 0.00798 D11 -0.79923 0.00000 0.00307 0.00204 0.00511 -0.79412 D12 2.34960 0.00004 0.00158 0.00584 0.00742 2.35702 D13 -3.05518 0.00000 0.00277 0.00174 0.00452 -3.05067 D14 0.09364 0.00004 0.00128 0.00555 0.00683 0.10047 D15 1.14390 -0.00003 0.00236 0.00143 0.00378 1.14768 D16 -1.99046 0.00001 0.00087 0.00523 0.00610 -1.98436 D17 1.00222 0.00003 0.00319 0.00202 0.00520 1.00742 D18 -1.00302 0.00001 0.00412 0.00190 0.00602 -0.99700 D19 -1.02551 0.00003 0.00308 0.00175 0.00484 -1.02067 D20 -3.03075 0.00001 0.00402 0.00164 0.00566 -3.02509 D21 3.13398 0.00003 0.00264 0.00194 0.00458 3.13857 D22 1.12874 0.00001 0.00357 0.00183 0.00541 1.13415 D23 -0.09490 -0.00002 -0.00481 -0.00278 -0.00759 -0.10249 D24 3.04404 -0.00003 -0.00619 -0.00539 -0.01158 3.03246 D25 3.03925 -0.00006 -0.00328 -0.00669 -0.00997 3.02929 D26 -0.10499 -0.00007 -0.00466 -0.00930 -0.01396 -0.11895 D27 -0.01598 -0.00001 0.00091 -0.00161 -0.00070 -0.01668 D28 3.13364 -0.00004 0.00081 -0.00320 -0.00239 3.13125 D29 3.13375 0.00003 -0.00077 0.00267 0.00190 3.13565 D30 0.00019 0.00000 -0.00087 0.00108 0.00021 0.00040 D31 0.93673 0.00004 0.00336 0.00262 0.00599 0.94272 D32 -3.08001 0.00002 0.00289 0.00212 0.00501 -3.07500 D33 -1.10385 0.00003 0.00330 0.00203 0.00533 -1.09852 D34 -2.20231 0.00005 0.00469 0.00514 0.00983 -2.19248 D35 0.06413 0.00003 0.00422 0.00463 0.00885 0.07298 D36 2.04030 0.00004 0.00463 0.00454 0.00917 2.04947 D37 3.13854 -0.00001 0.00098 0.00061 0.00160 3.14014 D38 -0.00291 0.00001 0.00049 0.00162 0.00211 -0.00081 D39 -0.00596 -0.00002 -0.00053 -0.00225 -0.00279 -0.00875 D40 3.13577 0.00000 -0.00103 -0.00125 -0.00228 3.13349 D41 -0.91114 -0.00003 0.00072 -0.00198 -0.00126 -0.91239 D42 2.25911 0.00000 -0.00068 -0.00019 -0.00087 2.25825 D43 3.11039 -0.00002 0.00130 -0.00156 -0.00026 3.11014 D44 -0.00254 0.00002 -0.00011 0.00024 0.00013 -0.00241 D45 1.09767 -0.00004 0.00105 -0.00213 -0.00108 1.09659 D46 -2.01526 0.00000 -0.00036 -0.00033 -0.00069 -2.01595 D47 1.10370 0.00000 0.00322 0.00194 0.00515 1.10885 D48 -0.93276 0.00005 0.00366 0.00291 0.00656 -0.92620 D49 -3.07272 0.00003 0.00343 0.00225 0.00567 -3.06705 D50 -0.05944 -0.00005 -0.00477 -0.00296 -0.00773 -0.06716 D51 1.87629 -0.00005 -0.00555 -0.00294 -0.00849 1.86780 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.029006 0.001800 NO RMS Displacement 0.007022 0.001200 NO Predicted change in Energy=-3.326639D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475179 -0.342146 1.713456 2 6 0 0.302176 0.862469 0.846978 3 6 0 -1.101693 0.944868 0.305685 4 6 0 -1.590239 -0.357065 -0.216305 5 6 0 -0.494618 -1.424866 -0.206027 6 6 0 0.074328 -1.511355 1.187667 7 1 0 -1.430379 3.017641 0.688066 8 1 0 0.938380 -0.219799 2.685627 9 1 0 0.649012 1.797592 1.321912 10 6 0 -1.802701 2.081990 0.298293 11 6 0 -2.827599 -0.607626 -0.643957 12 1 0 -0.795448 -2.394938 -0.649066 13 1 0 0.153627 -2.477383 1.663864 14 1 0 -3.144429 -1.571235 -1.018907 15 1 0 -2.806525 2.160170 -0.094422 16 1 0 -3.618452 0.130112 -0.652932 17 16 0 1.329011 0.486457 -0.682930 18 8 0 0.535041 -0.952724 -1.106073 19 8 0 2.686428 0.231075 -0.221572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493925 0.000000 3 C 2.474823 1.506863 0.000000 4 C 2.826685 2.489793 1.485321 0.000000 5 C 2.407738 2.641137 2.499206 1.529932 0.000000 6 C 1.343199 2.408947 2.862507 2.464610 1.507834 7 H 3.996342 2.769795 2.133223 3.497440 4.627194 8 H 1.083808 2.226362 3.344020 3.851488 3.444900 9 H 2.182202 1.104677 2.196549 3.467406 3.745227 10 C 3.614950 2.493751 1.335857 2.501788 3.776700 11 C 4.066475 3.765575 2.508148 1.332939 2.510472 12 H 3.377863 3.748817 3.487067 2.229776 1.108071 13 H 2.159882 3.441508 3.890023 3.327439 2.241541 14 H 4.698726 4.613407 3.501155 2.129292 2.775554 15 H 4.505507 3.497754 2.131548 2.798335 4.267301 16 H 4.751909 4.261150 2.813689 2.131111 3.517957 17 S 2.675496 1.880531 2.663799 3.074295 2.684439 18 O 2.885504 2.676483 2.876250 2.379771 1.446788 19 O 2.993750 2.687958 3.890677 4.316922 3.586285 6 7 8 9 10 6 C 0.000000 7 H 4.798494 0.000000 8 H 2.158376 4.481326 0.000000 9 H 3.361162 2.492819 2.452206 0.000000 10 C 4.150464 1.079810 4.302455 2.671999 0.000000 11 C 3.548627 4.107197 5.041739 4.662246 3.028578 12 H 2.216037 5.611334 4.342530 4.852682 4.685609 13 H 1.079936 5.801426 2.599331 4.317145 5.145861 14 H 3.902941 5.187438 5.676203 5.587363 4.108686 15 H 4.839748 1.800368 5.236147 3.752093 1.080740 16 H 4.440590 3.863129 5.659782 4.989163 2.830479 17 S 3.010750 3.987575 3.463895 2.490154 3.649129 18 O 2.405321 4.779708 3.882892 3.670468 4.080046 19 O 3.441669 5.053760 3.422100 2.997896 4.883485 11 12 13 14 15 11 C 0.000000 12 H 2.706317 0.000000 13 H 4.208294 2.501437 0.000000 14 H 1.081440 2.516542 4.346900 0.000000 15 H 2.821901 5.010097 5.775895 3.859046 0.000000 16 H 1.081566 3.787512 5.137621 1.803668 2.256611 17 S 4.298365 3.580070 3.958953 4.935447 4.500035 18 O 3.411743 2.014704 3.184746 3.732111 4.677565 19 O 5.593418 4.382026 4.160011 6.154914 5.823239 16 17 18 19 16 H 0.000000 17 S 4.960370 0.000000 18 O 4.316176 1.697256 0.000000 19 O 6.320426 1.456247 2.610018 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542191 -0.114614 1.716847 2 6 0 0.333610 0.965504 0.706079 3 6 0 -1.072912 0.939496 0.166025 4 6 0 -1.525100 -0.431133 -0.184805 5 6 0 -0.399554 -1.457981 -0.045449 6 6 0 0.173882 -1.351661 1.345029 7 1 0 -1.459760 3.033958 0.285262 8 1 0 1.003304 0.142547 2.663357 9 1 0 0.654496 1.962495 1.057295 10 6 0 -1.805969 2.046494 0.018723 11 6 0 -2.755530 -0.768273 -0.570944 12 1 0 -0.673407 -2.484308 -0.360851 13 1 0 0.281382 -2.247151 1.939001 14 1 0 -3.045451 -1.780034 -0.819536 15 1 0 -2.812246 2.046280 -0.375493 16 1 0 -3.567047 -0.060015 -0.668907 17 16 0 1.368232 0.428026 -0.769411 18 8 0 0.614805 -1.074751 -1.003263 19 8 0 2.733108 0.271103 -0.286561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647821 0.9797873 0.8640402 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 351.2229852436 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\secondbutadiene\endo\xlt15endo2butaproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001848 0.000014 0.000439 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) = -0.340868813359E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022520 -0.000046798 -0.000018447 2 6 -0.000080779 0.000007801 0.000041089 3 6 0.000073351 -0.000021524 0.000050998 4 6 -0.000048644 0.000020045 0.000009066 5 6 0.000106717 -0.000068108 -0.000072735 6 6 -0.000026742 0.000051646 0.000019296 7 1 -0.000019209 -0.000009824 0.000032705 8 1 -0.000007626 0.000004048 -0.000006633 9 1 -0.000027436 -0.000014777 0.000029898 10 6 0.000053244 0.000048841 -0.000132880 11 6 0.000011762 0.000008993 0.000039494 12 1 0.000032801 0.000015449 -0.000003874 13 1 -0.000011241 0.000002896 0.000000536 14 1 0.000007167 0.000009914 -0.000015342 15 1 -0.000013988 -0.000007790 0.000019496 16 1 -0.000002597 0.000002029 0.000008810 17 16 -0.000073439 -0.000109222 -0.000098601 18 8 -0.000093531 0.000063783 0.000085541 19 8 0.000097669 0.000042600 0.000011584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132880 RMS 0.000049043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100587 RMS 0.000025353 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= -3.87D-06 DEPred=-3.33D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 5.0454D-01 1.1583D-01 Trust test= 1.16D+00 RLast= 3.86D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00296 0.01176 0.01321 0.01558 0.01789 Eigenvalues --- 0.02027 0.02096 0.02938 0.02970 0.03000 Eigenvalues --- 0.03055 0.04936 0.05118 0.05434 0.07322 Eigenvalues --- 0.08084 0.08218 0.10615 0.11806 0.12529 Eigenvalues --- 0.14167 0.15975 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.18126 0.20765 0.21831 Eigenvalues --- 0.25001 0.25068 0.28114 0.29081 0.30085 Eigenvalues --- 0.31336 0.32308 0.32811 0.33168 0.34399 Eigenvalues --- 0.35539 0.35803 0.35819 0.35904 0.36000 Eigenvalues --- 0.36014 0.37382 0.51666 0.58148 0.59146 Eigenvalues --- 0.93678 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.95898655D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19731 -0.20231 0.00500 Iteration 1 RMS(Cart)= 0.00276047 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82311 0.00000 0.00009 0.00001 0.00010 2.82321 R2 2.53828 -0.00003 0.00001 -0.00008 -0.00007 2.53820 R3 2.04810 -0.00001 0.00000 -0.00003 -0.00003 2.04807 R4 2.84756 -0.00008 -0.00002 -0.00022 -0.00025 2.84731 R5 2.08754 -0.00001 -0.00001 -0.00003 -0.00003 2.08750 R6 3.55369 0.00007 -0.00002 0.00015 0.00013 3.55382 R7 2.80685 -0.00003 0.00004 -0.00006 -0.00002 2.80683 R8 2.52440 0.00002 -0.00001 0.00003 0.00003 2.52443 R9 2.89115 0.00003 0.00001 0.00013 0.00013 2.89129 R10 2.51889 -0.00003 0.00001 -0.00010 -0.00009 2.51880 R11 2.84939 0.00000 0.00006 -0.00014 -0.00008 2.84931 R12 2.09395 -0.00002 0.00000 -0.00008 -0.00008 2.09387 R13 2.73403 -0.00010 0.00002 -0.00022 -0.00021 2.73383 R14 2.04078 0.00000 0.00000 -0.00001 -0.00002 2.04077 R15 2.04055 0.00000 -0.00001 -0.00001 -0.00002 2.04053 R16 2.04230 0.00001 0.00000 0.00001 0.00001 2.04232 R17 2.04362 -0.00001 0.00000 -0.00002 -0.00003 2.04360 R18 2.04386 0.00000 -0.00001 0.00000 -0.00001 2.04386 R19 3.20735 -0.00005 -0.00006 -0.00017 -0.00023 3.20712 R20 2.75191 0.00009 0.00000 0.00008 0.00008 2.75199 A1 2.02672 -0.00001 -0.00001 0.00010 0.00009 2.02682 A2 2.07000 0.00000 0.00002 -0.00009 -0.00007 2.06993 A3 2.18576 0.00001 -0.00001 -0.00001 -0.00002 2.18575 A4 1.93942 0.00002 0.00011 0.00036 0.00047 1.93988 A5 1.97889 0.00000 0.00006 -0.00012 -0.00005 1.97884 A6 1.82079 0.00001 -0.00036 0.00009 -0.00027 1.82052 A7 1.98303 -0.00002 -0.00008 -0.00004 -0.00013 1.98291 A8 1.80021 -0.00004 0.00022 -0.00065 -0.00043 1.79978 A9 1.92580 0.00002 0.00004 0.00033 0.00037 1.92617 A10 1.96573 0.00001 0.00002 0.00000 0.00002 1.96574 A11 2.13818 0.00001 0.00001 0.00009 0.00009 2.13828 A12 2.17923 -0.00002 -0.00003 -0.00009 -0.00012 2.17911 A13 1.95397 -0.00001 -0.00010 -0.00006 -0.00016 1.95380 A14 2.19303 -0.00002 0.00005 -0.00009 -0.00004 2.19298 A15 2.13617 0.00004 0.00004 0.00015 0.00020 2.13637 A16 1.89279 -0.00002 -0.00038 -0.00044 -0.00082 1.89197 A17 1.99754 0.00002 0.00006 0.00027 0.00033 1.99788 A18 1.85221 -0.00003 0.00009 0.00008 0.00017 1.85238 A19 2.00621 0.00000 0.00006 0.00009 0.00015 2.00637 A20 1.90201 0.00003 0.00023 0.00014 0.00037 1.90238 A21 1.80306 -0.00001 -0.00003 -0.00011 -0.00013 1.80293 A22 2.00919 0.00001 -0.00001 -0.00002 -0.00002 2.00917 A23 2.19460 0.00000 -0.00001 0.00004 0.00003 2.19464 A24 2.07897 -0.00001 0.00001 -0.00001 0.00000 2.07898 A25 2.15874 0.00001 0.00002 0.00005 0.00007 2.15881 A26 2.15436 -0.00001 -0.00002 -0.00005 -0.00007 2.15429 A27 1.97007 0.00000 0.00000 -0.00001 -0.00001 1.97006 A28 2.15399 0.00000 0.00000 0.00000 0.00001 2.15400 A29 2.15702 0.00000 0.00000 -0.00003 -0.00004 2.15699 A30 1.97217 0.00000 0.00000 0.00003 0.00003 1.97220 A31 1.68800 -0.00003 -0.00010 -0.00020 -0.00030 1.68770 A32 1.86116 0.00002 -0.00007 0.00019 0.00012 1.86128 A33 1.94586 0.00004 -0.00009 0.00061 0.00052 1.94637 A34 2.04266 0.00004 0.00010 0.00033 0.00042 2.04308 D1 0.88609 -0.00001 -0.00008 -0.00028 -0.00036 0.88572 D2 -3.13835 -0.00001 -0.00005 -0.00013 -0.00018 -3.13853 D3 -1.04253 0.00002 -0.00020 0.00027 0.00007 -1.04246 D4 -2.29354 0.00000 -0.00004 -0.00023 -0.00027 -2.29381 D5 -0.03480 -0.00001 -0.00001 -0.00008 -0.00008 -0.03488 D6 2.06103 0.00002 -0.00016 0.00032 0.00016 2.06119 D7 -0.00164 0.00001 -0.00015 -0.00030 -0.00046 -0.00210 D8 3.10869 0.00001 -0.00025 0.00025 0.00000 3.10869 D9 -3.10234 0.00001 -0.00020 -0.00035 -0.00056 -3.10290 D10 0.00798 0.00000 -0.00030 0.00020 -0.00010 0.00788 D11 -0.79412 0.00002 0.00098 0.00182 0.00280 -0.79132 D12 2.35702 0.00002 0.00145 0.00240 0.00385 2.36087 D13 -3.05067 0.00002 0.00087 0.00170 0.00257 -3.04810 D14 0.10047 0.00002 0.00134 0.00228 0.00362 0.10409 D15 1.14768 0.00002 0.00073 0.00174 0.00246 1.15015 D16 -1.98436 0.00002 0.00120 0.00232 0.00351 -1.98085 D17 1.00742 -0.00001 0.00100 0.00007 0.00107 1.00849 D18 -0.99700 -0.00004 0.00115 -0.00056 0.00059 -0.99641 D19 -1.02067 -0.00002 0.00093 -0.00010 0.00083 -1.01984 D20 -3.02509 -0.00006 0.00108 -0.00073 0.00035 -3.02474 D21 3.13857 0.00001 0.00088 0.00016 0.00104 3.13961 D22 1.13415 -0.00003 0.00104 -0.00047 0.00057 1.13472 D23 -0.10249 -0.00002 -0.00146 -0.00233 -0.00379 -0.10628 D24 3.03246 -0.00002 -0.00223 -0.00220 -0.00444 3.02802 D25 3.02929 -0.00003 -0.00194 -0.00293 -0.00487 3.02442 D26 -0.11895 -0.00002 -0.00272 -0.00280 -0.00551 -0.12446 D27 -0.01668 -0.00004 -0.00015 -0.00165 -0.00179 -0.01848 D28 3.13125 0.00002 -0.00048 0.00057 0.00009 3.13134 D29 3.13565 -0.00003 0.00038 -0.00100 -0.00062 3.13504 D30 0.00040 0.00002 0.00005 0.00122 0.00127 0.00167 D31 0.94272 0.00001 0.00115 0.00162 0.00277 0.94549 D32 -3.07500 0.00001 0.00096 0.00157 0.00254 -3.07247 D33 -1.09852 0.00000 0.00102 0.00163 0.00266 -1.09586 D34 -2.19248 0.00000 0.00190 0.00150 0.00340 -2.18908 D35 0.07298 0.00001 0.00171 0.00145 0.00316 0.07615 D36 2.04947 -0.00001 0.00177 0.00151 0.00328 2.05275 D37 3.14014 -0.00002 0.00031 -0.00059 -0.00028 3.13986 D38 -0.00081 -0.00001 0.00041 -0.00041 0.00000 -0.00080 D39 -0.00875 -0.00001 -0.00055 -0.00045 -0.00100 -0.00974 D40 3.13349 0.00000 -0.00044 -0.00027 -0.00071 3.13277 D41 -0.91239 0.00000 -0.00025 -0.00007 -0.00032 -0.91272 D42 2.25825 0.00001 -0.00017 -0.00058 -0.00075 2.25750 D43 3.11014 -0.00001 -0.00006 -0.00013 -0.00019 3.10995 D44 -0.00241 -0.00001 0.00003 -0.00064 -0.00061 -0.00302 D45 1.09659 -0.00003 -0.00022 -0.00014 -0.00036 1.09623 D46 -2.01595 -0.00002 -0.00013 -0.00065 -0.00079 -2.01674 D47 1.10885 0.00000 0.00099 0.00009 0.00108 1.10993 D48 -0.92620 0.00003 0.00126 0.00050 0.00177 -0.92443 D49 -3.06705 0.00001 0.00109 0.00039 0.00148 -3.06557 D50 -0.06716 -0.00001 -0.00149 -0.00046 -0.00195 -0.06911 D51 1.86780 0.00001 -0.00163 -0.00018 -0.00181 1.86599 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011721 0.001800 NO RMS Displacement 0.002760 0.001200 NO Predicted change in Energy=-5.984177D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.474377 -0.343355 1.713444 2 6 0 0.301563 0.862261 0.848227 3 6 0 -1.101476 0.945032 0.305202 4 6 0 -1.590399 -0.357164 -0.215744 5 6 0 -0.493949 -1.424236 -0.207708 6 6 0 0.074480 -1.512128 1.186064 7 1 0 -1.429111 3.018687 0.683939 8 1 0 0.936665 -0.221880 2.686141 9 1 0 0.647475 1.796944 1.324655 10 6 0 -1.801288 2.082880 0.294425 11 6 0 -2.828680 -0.608547 -0.640080 12 1 0 -0.793868 -2.393839 -0.652287 13 1 0 0.153822 -2.478654 1.661224 14 1 0 -3.145740 -1.572226 -1.014619 15 1 0 -2.804611 2.161128 -0.099575 16 1 0 -3.620079 0.128623 -0.646730 17 16 0 1.329854 0.487971 -0.681214 18 8 0 0.535211 -0.949914 -1.107000 19 8 0 2.686855 0.231656 -0.219008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493979 0.000000 3 C 2.475156 1.506733 0.000000 4 C 2.825820 2.489689 1.485310 0.000000 5 C 2.407652 2.641194 2.499120 1.530003 0.000000 6 C 1.343160 2.409030 2.862940 2.463905 1.507792 7 H 3.998308 2.769909 2.133267 3.497401 4.627000 8 H 1.083793 2.226353 3.344335 3.850363 3.444805 9 H 2.182200 1.104659 2.196330 3.467144 3.745262 10 C 3.616474 2.493710 1.335871 2.501712 3.776392 11 C 4.064430 3.765204 2.508068 1.332890 2.510630 12 H 3.377812 3.748826 3.487043 2.230040 1.108030 13 H 2.159857 3.441584 3.890526 3.326565 2.241497 14 H 4.696563 4.613114 3.501076 2.129240 2.775788 15 H 4.506798 3.497671 2.131526 2.798142 4.266812 16 H 4.749500 4.260563 2.813550 2.131042 3.518068 17 S 2.675319 1.880602 2.663322 3.075515 2.684586 18 O 2.885571 2.676094 2.874696 2.379897 1.446679 19 O 2.993337 2.688172 3.890392 4.317594 3.586032 6 7 8 9 10 6 C 0.000000 7 H 4.800125 0.000000 8 H 2.158318 4.484081 0.000000 9 H 3.361173 2.493067 2.452127 0.000000 10 C 4.151820 1.079802 4.304488 2.671998 0.000000 11 C 3.546773 4.107146 5.038957 4.661569 3.028633 12 H 2.216072 5.611103 4.342494 4.852672 4.685315 13 H 1.079928 5.803578 2.599293 4.317141 5.147639 14 H 3.900825 5.187330 5.673191 5.586769 4.108643 15 H 4.840954 1.800361 5.237947 3.752060 1.080747 16 H 4.438577 3.863093 5.656395 4.988153 2.830705 17 S 3.010496 3.984979 3.463750 2.490494 3.646870 18 O 2.405514 4.776591 3.883184 3.670255 4.076894 19 O 3.440859 5.052131 3.421805 2.998682 4.882015 11 12 13 14 15 11 C 0.000000 12 H 2.707006 0.000000 13 H 4.205784 2.501528 0.000000 14 H 1.081426 2.517466 4.343830 0.000000 15 H 2.822025 5.009621 5.777570 3.858964 0.000000 16 H 1.081562 3.788182 5.134869 1.803671 2.257309 17 S 4.300866 3.579924 3.958652 4.938270 4.497950 18 O 3.413255 2.014481 3.185211 3.734328 4.674173 19 O 5.595031 4.381368 4.159003 6.156797 5.821797 16 17 18 19 16 H 0.000000 17 S 4.963079 0.000000 18 O 4.317584 1.697134 0.000000 19 O 6.322261 1.456291 2.610404 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541496 -0.120490 1.716376 2 6 0 0.333766 0.963145 0.709123 3 6 0 -1.072065 0.939639 0.167522 4 6 0 -1.525812 -0.429996 -0.185124 5 6 0 -0.400277 -1.457598 -0.050540 6 6 0 0.173041 -1.356165 1.340307 7 1 0 -1.456157 3.034603 0.287655 8 1 0 1.002118 0.133412 2.663988 9 1 0 0.654628 1.958832 1.063983 10 6 0 -1.803077 2.047885 0.019316 11 6 0 -2.757486 -0.765719 -0.568355 12 1 0 -0.674137 -2.482715 -0.369708 13 1 0 0.279978 -2.253652 1.931344 14 1 0 -3.048510 -1.776723 -0.818668 15 1 0 -2.808934 2.049272 -0.375988 16 1 0 -3.568967 -0.056874 -0.662238 17 16 0 1.369068 0.429834 -0.767491 18 8 0 0.613652 -1.070876 -1.007239 19 8 0 2.733520 0.269913 -0.284294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654357 0.9798847 0.8638736 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 351.2296782481 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\secondbutadiene\endo\xlt15endo2butaproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001230 0.000029 0.000340 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340876659811E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019692 0.000026501 -0.000003206 2 6 -0.000007789 -0.000019489 0.000078439 3 6 0.000023499 0.000002529 0.000012518 4 6 -0.000004871 -0.000001904 -0.000024764 5 6 0.000036052 -0.000029842 -0.000053488 6 6 -0.000016821 -0.000000864 0.000029522 7 1 0.000001952 0.000000512 -0.000010745 8 1 0.000005757 0.000005128 -0.000001396 9 1 -0.000004632 -0.000012963 0.000024750 10 6 -0.000003586 0.000009097 0.000002237 11 6 -0.000017667 -0.000001655 -0.000005987 12 1 0.000003918 0.000008645 -0.000004526 13 1 -0.000003911 -0.000003184 0.000004633 14 1 -0.000000911 0.000001368 -0.000004130 15 1 0.000003463 0.000003736 -0.000019102 16 1 -0.000008472 0.000001549 0.000009117 17 16 -0.000032353 -0.000074862 -0.000087865 18 8 -0.000026399 0.000046158 0.000053709 19 8 0.000033079 0.000039539 0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087865 RMS 0.000026542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057220 RMS 0.000016293 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= -7.85D-07 DEPred=-5.98D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.52D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00232 0.01177 0.01324 0.01473 0.01772 Eigenvalues --- 0.01990 0.02113 0.02929 0.02961 0.02999 Eigenvalues --- 0.03465 0.04937 0.05121 0.05350 0.07043 Eigenvalues --- 0.08081 0.08179 0.10612 0.11778 0.12532 Eigenvalues --- 0.14165 0.15971 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.17969 0.21015 0.21553 Eigenvalues --- 0.24945 0.25040 0.28060 0.29033 0.30749 Eigenvalues --- 0.31248 0.32017 0.32808 0.33168 0.34243 Eigenvalues --- 0.35546 0.35804 0.35823 0.35903 0.36007 Eigenvalues --- 0.36014 0.37147 0.51979 0.58138 0.59456 Eigenvalues --- 0.93449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.20134249D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45530 -0.32818 -0.31888 0.19177 Iteration 1 RMS(Cart)= 0.00201900 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82321 -0.00002 0.00011 -0.00017 -0.00006 2.82315 R2 2.53820 0.00002 -0.00004 0.00004 0.00000 2.53820 R3 2.04807 0.00000 -0.00001 0.00001 0.00000 2.04807 R4 2.84731 0.00000 -0.00019 0.00016 -0.00003 2.84728 R5 2.08750 0.00000 -0.00002 0.00000 -0.00002 2.08748 R6 3.55382 0.00006 0.00014 0.00016 0.00030 3.55412 R7 2.80683 0.00001 0.00005 0.00003 0.00008 2.80691 R8 2.52443 0.00001 0.00001 0.00003 0.00004 2.52447 R9 2.89129 0.00001 0.00015 -0.00003 0.00012 2.89141 R10 2.51880 0.00003 0.00001 -0.00001 0.00000 2.51879 R11 2.84931 0.00004 0.00001 0.00005 0.00006 2.84938 R12 2.09387 -0.00001 -0.00003 -0.00003 -0.00006 2.09382 R13 2.73383 -0.00004 -0.00011 -0.00006 -0.00017 2.73366 R14 2.04077 0.00000 -0.00001 0.00002 0.00001 2.04078 R15 2.04053 0.00000 -0.00001 -0.00001 -0.00002 2.04051 R16 2.04232 0.00000 0.00001 0.00001 0.00002 2.04233 R17 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 R18 2.04386 0.00001 0.00001 0.00001 0.00002 2.04387 R19 3.20712 -0.00004 -0.00012 -0.00012 -0.00024 3.20688 R20 2.75199 0.00002 0.00007 -0.00002 0.00005 2.75204 A1 2.02682 -0.00001 0.00005 0.00003 0.00009 2.02690 A2 2.06993 0.00000 -0.00002 -0.00008 -0.00010 2.06982 A3 2.18575 0.00001 -0.00001 0.00004 0.00002 2.18577 A4 1.93988 0.00002 0.00023 0.00024 0.00047 1.94036 A5 1.97884 -0.00001 -0.00001 -0.00022 -0.00022 1.97862 A6 1.82052 0.00002 -0.00004 0.00018 0.00014 1.82065 A7 1.98291 0.00000 -0.00012 0.00018 0.00006 1.98297 A8 1.79978 -0.00005 -0.00029 -0.00054 -0.00082 1.79896 A9 1.92617 0.00001 0.00021 0.00012 0.00033 1.92650 A10 1.96574 0.00001 0.00002 0.00002 0.00004 1.96579 A11 2.13828 0.00000 0.00000 0.00007 0.00007 2.13835 A12 2.17911 -0.00001 -0.00004 -0.00009 -0.00013 2.17898 A13 1.95380 -0.00002 -0.00007 -0.00009 -0.00015 1.95365 A14 2.19298 0.00000 -0.00004 0.00002 -0.00002 2.19297 A15 2.13637 0.00002 0.00011 0.00006 0.00017 2.13654 A16 1.89197 0.00001 -0.00041 -0.00003 -0.00044 1.89152 A17 1.99788 0.00000 0.00021 -0.00006 0.00015 1.99803 A18 1.85238 -0.00002 -0.00002 0.00009 0.00007 1.85245 A19 2.00637 0.00000 0.00008 0.00007 0.00014 2.00651 A20 1.90238 0.00001 0.00028 -0.00011 0.00017 1.90255 A21 1.80293 0.00000 -0.00010 0.00005 -0.00006 1.80287 A22 2.00917 0.00000 -0.00002 -0.00001 -0.00002 2.00915 A23 2.19464 0.00000 0.00000 0.00001 0.00001 2.19465 A24 2.07898 0.00000 0.00000 0.00001 0.00001 2.07899 A25 2.15881 0.00000 0.00003 0.00002 0.00005 2.15886 A26 2.15429 0.00000 -0.00004 -0.00001 -0.00004 2.15425 A27 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A28 2.15400 0.00000 0.00001 0.00000 0.00002 2.15402 A29 2.15699 0.00000 -0.00001 -0.00001 -0.00002 2.15697 A30 1.97220 0.00000 0.00000 0.00000 0.00000 1.97220 A31 1.68770 -0.00002 -0.00014 -0.00009 -0.00022 1.68748 A32 1.86128 0.00000 0.00015 -0.00007 0.00008 1.86136 A33 1.94637 0.00003 0.00039 0.00032 0.00071 1.94708 A34 2.04308 0.00003 0.00023 0.00017 0.00041 2.04349 D1 0.88572 -0.00002 -0.00053 -0.00018 -0.00071 0.88502 D2 -3.13853 -0.00001 -0.00051 0.00011 -0.00040 -3.13893 D3 -1.04246 0.00002 -0.00028 0.00025 -0.00003 -1.04249 D4 -2.29381 -0.00001 -0.00001 -0.00053 -0.00054 -2.29435 D5 -0.03488 -0.00001 0.00001 -0.00024 -0.00023 -0.03511 D6 2.06119 0.00002 0.00024 -0.00010 0.00014 2.06133 D7 -0.00210 0.00001 0.00047 -0.00025 0.00023 -0.00187 D8 3.10869 0.00000 0.00015 0.00007 0.00023 3.10891 D9 -3.10290 0.00001 -0.00009 0.00013 0.00005 -3.10285 D10 0.00788 0.00000 -0.00041 0.00045 0.00005 0.00793 D11 -0.79132 0.00000 0.00096 0.00085 0.00182 -0.78950 D12 2.36087 0.00001 0.00220 0.00108 0.00328 2.36415 D13 -3.04810 0.00000 0.00087 0.00078 0.00165 -3.04644 D14 0.10409 0.00001 0.00211 0.00100 0.00312 0.10721 D15 1.15015 0.00001 0.00086 0.00088 0.00174 1.15189 D16 -1.98085 0.00002 0.00210 0.00111 0.00321 -1.97764 D17 1.00849 -0.00001 0.00014 -0.00021 -0.00006 1.00843 D18 -0.99641 -0.00003 -0.00026 -0.00050 -0.00076 -0.99716 D19 -1.01984 -0.00002 0.00002 -0.00033 -0.00031 -1.02015 D20 -3.02474 -0.00004 -0.00038 -0.00062 -0.00100 -3.02574 D21 3.13961 0.00000 0.00023 -0.00029 -0.00007 3.13954 D22 1.13472 -0.00002 -0.00018 -0.00058 -0.00076 1.13395 D23 -0.10628 -0.00001 -0.00118 -0.00104 -0.00221 -0.10849 D24 3.02802 -0.00001 -0.00154 -0.00120 -0.00275 3.02527 D25 3.02442 -0.00002 -0.00245 -0.00126 -0.00371 3.02071 D26 -0.12446 -0.00002 -0.00282 -0.00143 -0.00425 -0.12871 D27 -0.01848 0.00000 -0.00119 0.00036 -0.00083 -0.01930 D28 3.13134 -0.00002 -0.00052 -0.00082 -0.00134 3.13000 D29 3.13504 0.00001 0.00020 0.00061 0.00082 3.13585 D30 0.00167 -0.00001 0.00088 -0.00057 0.00031 0.00197 D31 0.94549 -0.00001 0.00096 0.00060 0.00157 0.94706 D32 -3.07247 0.00000 0.00088 0.00061 0.00150 -3.07097 D33 -1.09586 -0.00001 0.00085 0.00070 0.00155 -1.09431 D34 -2.18908 -0.00001 0.00132 0.00076 0.00208 -2.18700 D35 0.07615 0.00000 0.00124 0.00077 0.00201 0.07816 D36 2.05275 -0.00001 0.00120 0.00086 0.00206 2.05481 D37 3.13986 0.00000 -0.00023 0.00021 -0.00003 3.13984 D38 -0.00080 -0.00001 0.00011 -0.00041 -0.00030 -0.00110 D39 -0.00974 0.00000 -0.00064 0.00003 -0.00061 -0.01036 D40 3.13277 -0.00001 -0.00029 -0.00059 -0.00088 3.13189 D41 -0.91272 0.00000 -0.00054 0.00007 -0.00046 -0.91318 D42 2.25750 0.00000 -0.00024 -0.00023 -0.00046 2.25703 D43 3.10995 -0.00001 -0.00053 0.00013 -0.00040 3.10956 D44 -0.00302 0.00000 -0.00023 -0.00017 -0.00040 -0.00341 D45 1.09623 -0.00002 -0.00063 0.00010 -0.00053 1.09570 D46 -2.01674 -0.00001 -0.00034 -0.00020 -0.00053 -2.01727 D47 1.10993 0.00001 0.00013 -0.00018 -0.00005 1.10989 D48 -0.92443 0.00001 0.00049 -0.00014 0.00035 -0.92408 D49 -3.06557 0.00000 0.00032 -0.00019 0.00013 -3.06544 D50 -0.06911 0.00001 -0.00037 0.00024 -0.00013 -0.06924 D51 1.86599 0.00001 -0.00016 0.00020 0.00005 1.86604 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008610 0.001800 NO RMS Displacement 0.002019 0.001200 NO Predicted change in Energy=-2.907506D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.474040 -0.344508 1.713704 2 6 0 0.301100 0.861851 0.849604 3 6 0 -1.101440 0.944950 0.305391 4 6 0 -1.590590 -0.357327 -0.215266 5 6 0 -0.493629 -1.423974 -0.208589 6 6 0 0.074429 -1.512917 1.185303 7 1 0 -1.427815 3.019499 0.680510 8 1 0 0.936080 -0.223715 2.686602 9 1 0 0.646495 1.796077 1.327278 10 6 0 -1.800219 2.083426 0.291880 11 6 0 -2.829433 -0.609121 -0.637707 12 1 0 -0.792987 -2.393196 -0.654298 13 1 0 0.153750 -2.479814 1.659724 14 1 0 -3.146659 -1.572788 -1.012117 15 1 0 -2.802731 2.162039 -0.104131 16 1 0 -3.621243 0.127634 -0.642555 17 16 0 1.329664 0.489373 -0.680288 18 8 0 0.535303 -0.948178 -1.107222 19 8 0 2.686986 0.233925 -0.218469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493947 0.000000 3 C 2.475518 1.506716 0.000000 4 C 2.825560 2.489746 1.485354 0.000000 5 C 2.407664 2.641280 2.499082 1.530066 0.000000 6 C 1.343160 2.409065 2.863220 2.463589 1.507825 7 H 4.000136 2.770052 2.133304 3.497409 4.626840 8 H 1.083790 2.226255 3.344762 3.850033 3.444825 9 H 2.182010 1.104648 2.196348 3.467151 3.745330 10 C 3.617831 2.493762 1.335889 2.501683 3.776175 11 C 4.063507 3.765115 2.508093 1.332887 2.510798 12 H 3.377857 3.748877 3.487029 2.230175 1.108000 13 H 2.159869 3.441617 3.890852 3.326148 2.241538 14 H 4.695555 4.613081 3.501108 2.129241 2.776035 15 H 4.508274 3.497695 2.131526 2.798007 4.266421 16 H 4.748286 4.260328 2.813541 2.131037 3.518207 17 S 2.675565 1.880758 2.662589 3.075878 2.684733 18 O 2.885446 2.675859 2.873733 2.379939 1.446591 19 O 2.994162 2.688405 3.890008 4.318245 3.586787 6 7 8 9 10 6 C 0.000000 7 H 4.801495 0.000000 8 H 2.158329 4.486741 0.000000 9 H 3.361080 2.493559 2.451771 0.000000 10 C 4.152854 1.079792 4.306382 2.672270 0.000000 11 C 3.545790 4.107202 5.037723 4.661353 3.028732 12 H 2.216175 5.610881 4.342572 4.852706 4.685073 13 H 1.079933 5.805398 2.599327 4.317008 5.148995 14 H 3.899698 5.187342 5.671797 5.586594 4.108675 15 H 4.842107 1.800359 5.240107 3.752336 1.080757 16 H 4.437394 3.863226 5.654726 4.987738 2.830975 17 S 3.010848 3.982085 3.464007 2.490886 3.644486 18 O 2.405619 4.774126 3.883113 3.670162 4.074650 19 O 3.442018 5.049671 3.422651 2.998876 4.880176 11 12 13 14 15 11 C 0.000000 12 H 2.707455 0.000000 13 H 4.204409 2.501701 0.000000 14 H 1.081420 2.518109 4.342134 0.000000 15 H 2.822188 5.009184 5.779166 3.858971 0.000000 16 H 1.081571 3.788635 5.133210 1.803674 2.258023 17 S 4.301928 3.579878 3.959103 4.939644 4.495159 18 O 3.414213 2.014342 3.185511 3.735777 4.671414 19 O 5.596192 4.382000 4.160441 6.158369 5.819596 16 17 18 19 16 H 0.000000 17 S 4.964248 0.000000 18 O 4.318583 1.697007 0.000000 19 O 6.323362 1.456316 2.610937 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541166 -0.126030 1.716358 2 6 0 0.334313 0.960699 0.712311 3 6 0 -1.071068 0.939833 0.169482 4 6 0 -1.526370 -0.428702 -0.185608 5 6 0 -0.401328 -1.457390 -0.054526 6 6 0 0.171782 -1.360346 1.336755 7 1 0 -1.451905 3.035399 0.290131 8 1 0 1.001829 0.124861 2.664748 9 1 0 0.655643 1.955046 1.070458 10 6 0 -1.800002 2.049395 0.020729 11 6 0 -2.758925 -0.762655 -0.567542 12 1 0 -0.675639 -2.481344 -0.376917 13 1 0 0.277854 -2.259582 1.925295 14 1 0 -3.051098 -1.772850 -0.819754 15 1 0 -2.805072 2.052687 -0.376587 16 1 0 -3.570120 -0.053042 -0.658136 17 16 0 1.369283 0.431108 -0.766074 18 8 0 0.612682 -1.068188 -1.009999 19 8 0 2.733890 0.269720 -0.283729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654130 0.9799930 0.8638251 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 351.2281237237 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\secondbutadiene\endo\xlt15endo2butaproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001119 0.000001 0.000371 Ang= -0.14 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) = -0.340880384201E-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 6 -0.000005531 0.000032387 -0.000014063 2 6 -0.000003211 -0.000022341 0.000067677 3 6 0.000006756 0.000014681 -0.000031002 4 6 0.000002337 -0.000010239 0.000000107 5 6 -0.000018248 0.000017400 0.000000323 6 6 0.000007194 -0.000015596 0.000002992 7 1 -0.000000687 -0.000002562 0.000004304 8 1 0.000008532 -0.000001922 0.000002420 9 1 0.000000786 -0.000004740 0.000003833 10 6 0.000009307 -0.000007783 -0.000007814 11 6 -0.000007101 -0.000005271 0.000007296 12 1 -0.000007697 0.000001156 -0.000000933 13 1 -0.000001948 0.000000594 0.000000805 14 1 0.000000217 0.000000727 -0.000004894 15 1 -0.000000460 -0.000000791 0.000001305 16 1 -0.000001358 0.000002157 -0.000002729 17 16 0.000010372 -0.000034184 -0.000034105 18 8 0.000028862 0.000016905 0.000012483 19 8 -0.000028122 0.000019423 -0.000008006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067677 RMS 0.000015771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032157 RMS 0.000007817 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= -3.72D-07 DEPred=-2.91D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.08D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00247 0.01061 0.01189 0.01331 0.01756 Eigenvalues --- 0.01975 0.02136 0.02920 0.02959 0.03009 Eigenvalues --- 0.03578 0.04943 0.05122 0.05358 0.06863 Eigenvalues --- 0.08008 0.08243 0.10673 0.11615 0.12301 Eigenvalues --- 0.14083 0.15979 0.15994 0.15998 0.16000 Eigenvalues --- 0.16002 0.16008 0.17899 0.20811 0.21302 Eigenvalues --- 0.24961 0.25044 0.28103 0.28825 0.30709 Eigenvalues --- 0.31336 0.32048 0.32816 0.33167 0.34135 Eigenvalues --- 0.35552 0.35800 0.35822 0.35903 0.36007 Eigenvalues --- 0.36014 0.37521 0.51966 0.58226 0.59395 Eigenvalues --- 0.94191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.85909030D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28596 -0.25421 -0.13414 0.11812 -0.01573 Iteration 1 RMS(Cart)= 0.00037015 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82315 -0.00003 -0.00006 -0.00004 -0.00010 2.82305 R2 2.53820 0.00001 -0.00001 0.00002 0.00001 2.53822 R3 2.04807 0.00001 0.00000 0.00002 0.00002 2.04809 R4 2.84728 0.00001 0.00000 0.00000 0.00000 2.84729 R5 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 R6 3.55412 0.00002 0.00009 0.00008 0.00017 3.55429 R7 2.80691 0.00000 0.00000 0.00001 0.00001 2.80693 R8 2.52447 -0.00001 0.00002 -0.00004 -0.00002 2.52444 R9 2.89141 -0.00001 0.00003 -0.00004 -0.00001 2.89139 R10 2.51879 0.00001 -0.00001 0.00003 0.00001 2.51881 R11 2.84938 0.00001 -0.00002 0.00002 0.00001 2.84938 R12 2.09382 0.00000 -0.00002 0.00002 0.00000 2.09381 R13 2.73366 0.00001 -0.00006 0.00008 0.00002 2.73368 R14 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R15 2.04051 0.00000 0.00000 0.00000 -0.00001 2.04051 R16 2.04233 0.00000 0.00001 0.00000 0.00000 2.04234 R17 2.04359 0.00000 0.00000 0.00001 0.00000 2.04359 R18 2.04387 0.00000 0.00001 0.00000 0.00001 2.04388 R19 3.20688 -0.00003 -0.00005 -0.00005 -0.00010 3.20678 R20 2.75204 -0.00003 0.00001 -0.00005 -0.00004 2.75200 A1 2.02690 0.00000 0.00003 0.00002 0.00005 2.02695 A2 2.06982 0.00000 -0.00004 0.00002 -0.00002 2.06980 A3 2.18577 0.00000 0.00001 -0.00004 -0.00003 2.18574 A4 1.94036 0.00001 0.00010 0.00011 0.00021 1.94056 A5 1.97862 0.00000 -0.00010 0.00002 -0.00007 1.97855 A6 1.82065 0.00001 0.00019 -0.00001 0.00019 1.82084 A7 1.98297 0.00000 0.00006 0.00000 0.00006 1.98303 A8 1.79896 -0.00002 -0.00035 -0.00014 -0.00048 1.79848 A9 1.92650 0.00000 0.00009 -0.00001 0.00007 1.92657 A10 1.96579 0.00001 0.00000 0.00001 0.00001 1.96580 A11 2.13835 0.00000 0.00002 -0.00002 0.00000 2.13835 A12 2.17898 0.00000 -0.00003 0.00001 -0.00001 2.17897 A13 1.95365 -0.00001 0.00000 -0.00003 -0.00003 1.95362 A14 2.19297 0.00000 -0.00003 0.00003 0.00000 2.19297 A15 2.13654 0.00000 0.00003 0.00000 0.00003 2.13657 A16 1.89152 0.00001 0.00003 0.00001 0.00004 1.89156 A17 1.99803 -0.00001 0.00002 -0.00008 -0.00006 1.99797 A18 1.85245 0.00000 -0.00001 0.00009 0.00007 1.85252 A19 2.00651 0.00000 0.00002 0.00000 0.00001 2.00652 A20 1.90255 0.00000 -0.00005 -0.00004 -0.00009 1.90246 A21 1.80287 0.00000 0.00000 0.00004 0.00003 1.80290 A22 2.00915 0.00000 0.00000 -0.00004 -0.00004 2.00911 A23 2.19465 0.00000 0.00001 0.00001 0.00002 2.19467 A24 2.07899 0.00000 0.00000 0.00002 0.00002 2.07900 A25 2.15886 0.00000 0.00001 -0.00002 -0.00001 2.15885 A26 2.15425 0.00000 0.00000 0.00000 0.00000 2.15425 A27 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 A28 2.15402 0.00000 0.00000 0.00001 0.00001 2.15402 A29 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A30 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 A31 1.68748 0.00000 -0.00003 0.00001 -0.00002 1.68746 A32 1.86136 -0.00001 0.00005 -0.00009 -0.00004 1.86133 A33 1.94708 0.00001 0.00025 0.00001 0.00026 1.94734 A34 2.04349 0.00001 0.00008 -0.00001 0.00007 2.04356 D1 0.88502 -0.00001 -0.00015 -0.00021 -0.00036 0.88466 D2 -3.13893 0.00000 -0.00007 -0.00008 -0.00015 -3.13908 D3 -1.04249 0.00000 0.00011 -0.00009 0.00002 -1.04247 D4 -2.29435 -0.00001 -0.00015 -0.00024 -0.00039 -2.29474 D5 -0.03511 0.00000 -0.00007 -0.00012 -0.00019 -0.03529 D6 2.06133 0.00000 0.00011 -0.00013 -0.00002 2.06131 D7 -0.00187 0.00000 0.00008 0.00015 0.00022 -0.00165 D8 3.10891 0.00000 0.00017 -0.00005 0.00013 3.10904 D9 -3.10285 0.00000 0.00008 0.00018 0.00026 -3.10259 D10 0.00793 0.00000 0.00018 -0.00001 0.00016 0.00809 D11 -0.78950 0.00001 0.00016 0.00022 0.00038 -0.78912 D12 2.36415 0.00000 0.00034 0.00011 0.00045 2.36460 D13 -3.04644 0.00000 0.00016 0.00008 0.00024 -3.04620 D14 0.10721 0.00000 0.00034 -0.00002 0.00032 0.10753 D15 1.15189 0.00001 0.00025 0.00018 0.00043 1.15232 D16 -1.97764 0.00001 0.00043 0.00008 0.00051 -1.97714 D17 1.00843 0.00000 -0.00043 -0.00010 -0.00053 1.00790 D18 -0.99716 -0.00001 -0.00071 -0.00009 -0.00079 -0.99796 D19 -1.02015 -0.00001 -0.00048 -0.00016 -0.00064 -1.02079 D20 -3.02574 -0.00001 -0.00075 -0.00015 -0.00090 -3.02664 D21 3.13954 0.00000 -0.00039 -0.00008 -0.00047 3.13908 D22 1.13395 -0.00001 -0.00066 -0.00007 -0.00073 1.13322 D23 -0.10849 -0.00001 -0.00010 -0.00019 -0.00029 -0.10878 D24 3.02527 -0.00001 0.00010 -0.00036 -0.00026 3.02501 D25 3.02071 0.00000 -0.00028 -0.00009 -0.00037 3.02034 D26 -0.12871 0.00000 -0.00008 -0.00026 -0.00034 -0.12905 D27 -0.01930 0.00000 -0.00020 -0.00003 -0.00023 -0.01954 D28 3.13000 0.00000 -0.00011 0.00009 -0.00003 3.12998 D29 3.13585 -0.00001 0.00000 -0.00015 -0.00015 3.13570 D30 0.00197 0.00000 0.00008 -0.00003 0.00006 0.00203 D31 0.94706 0.00000 0.00001 0.00013 0.00014 0.94720 D32 -3.07097 0.00000 0.00007 0.00007 0.00014 -3.07082 D33 -1.09431 0.00000 0.00007 0.00013 0.00019 -1.09412 D34 -2.18700 0.00000 -0.00018 0.00030 0.00011 -2.18689 D35 0.07816 0.00000 -0.00012 0.00024 0.00012 0.07828 D36 2.05481 0.00000 -0.00013 0.00029 0.00017 2.05498 D37 3.13984 0.00000 -0.00015 -0.00007 -0.00022 3.13962 D38 -0.00110 0.00000 -0.00029 0.00029 0.00000 -0.00110 D39 -0.01036 0.00000 0.00006 -0.00025 -0.00019 -0.01055 D40 3.13189 0.00000 -0.00007 0.00010 0.00003 3.13192 D41 -0.91318 0.00000 0.00000 -0.00011 -0.00011 -0.91329 D42 2.25703 0.00000 -0.00008 0.00007 -0.00002 2.25702 D43 3.10956 0.00000 -0.00006 -0.00001 -0.00007 3.10949 D44 -0.00341 0.00000 -0.00015 0.00017 0.00002 -0.00339 D45 1.09570 0.00000 -0.00003 -0.00003 -0.00005 1.09565 D46 -2.01727 0.00000 -0.00011 0.00015 0.00004 -2.01723 D47 1.10989 0.00000 -0.00042 -0.00016 -0.00058 1.10931 D48 -0.92408 -0.00001 -0.00042 -0.00020 -0.00062 -0.92470 D49 -3.06544 -0.00001 -0.00041 -0.00019 -0.00060 -3.06605 D50 -0.06924 0.00001 0.00057 0.00021 0.00078 -0.06847 D51 1.86604 0.00000 0.00068 0.00011 0.00080 1.86684 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002366 0.001800 NO RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-4.697074D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.474058 -0.344745 1.713836 2 6 0 0.301028 0.861679 0.849935 3 6 0 -1.101389 0.944896 0.305415 4 6 0 -1.590623 -0.357387 -0.215171 5 6 0 -0.493683 -1.424044 -0.208486 6 6 0 0.074329 -1.513115 1.185420 7 1 0 -1.427569 3.019512 0.680224 8 1 0 0.936303 -0.224065 2.686661 9 1 0 0.646421 1.795812 1.327780 10 6 0 -1.799974 2.083471 0.291522 11 6 0 -2.829495 -0.609138 -0.637576 12 1 0 -0.793089 -2.393211 -0.654280 13 1 0 0.153603 -2.480042 1.659787 14 1 0 -3.146735 -1.572751 -1.012119 15 1 0 -2.802383 2.162169 -0.104735 16 1 0 -3.621269 0.127664 -0.642446 17 16 0 1.329254 0.489617 -0.680395 18 8 0 0.535404 -0.948262 -1.106962 19 8 0 2.686907 0.235177 -0.219055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493896 0.000000 3 C 2.475652 1.506719 0.000000 4 C 2.825621 2.489762 1.485362 0.000000 5 C 2.407640 2.641278 2.499055 1.530058 0.000000 6 C 1.343166 2.409064 2.863309 2.463621 1.507828 7 H 4.000345 2.770034 2.133285 3.497393 4.626784 8 H 1.083800 2.226202 3.344995 3.850163 3.444805 9 H 2.181910 1.104643 2.196390 3.467179 3.745320 10 C 3.618069 2.493754 1.335877 2.501670 3.776118 11 C 4.063558 3.765125 2.508108 1.332895 2.510818 12 H 3.377846 3.748875 3.486979 2.230125 1.107998 13 H 2.159885 3.441612 3.890955 3.326178 2.241552 14 H 4.695632 4.613108 3.501126 2.129253 2.776080 15 H 4.508534 3.497689 2.131515 2.797985 4.266354 16 H 4.748361 4.260328 2.813558 2.131047 3.518226 17 S 2.675792 1.880848 2.662166 3.075635 2.684752 18 O 2.885290 2.675867 2.873665 2.380003 1.446599 19 O 2.994842 2.688431 3.889724 4.318380 3.587378 6 7 8 9 10 6 C 0.000000 7 H 4.801627 0.000000 8 H 2.158327 4.487145 0.000000 9 H 3.361034 2.493633 2.451630 0.000000 10 C 4.153010 1.079790 4.306811 2.672345 0.000000 11 C 3.545797 4.107200 5.037863 4.661373 3.028743 12 H 2.216185 5.610795 4.342565 4.852696 4.684980 13 H 1.079933 5.805578 2.599331 4.316946 5.149200 14 H 3.899741 5.187333 5.671959 5.586624 4.108674 15 H 4.842280 1.800364 5.240589 3.752408 1.080758 16 H 4.437419 3.863232 5.654921 4.987754 2.831006 17 S 3.011152 3.981423 3.464220 2.491019 3.643770 18 O 2.405549 4.773942 3.882880 3.670182 4.074452 19 O 3.443057 5.048775 3.423259 2.998643 4.879444 11 12 13 14 15 11 C 0.000000 12 H 2.707423 0.000000 13 H 4.204406 2.501733 0.000000 14 H 1.081421 2.518105 4.342175 0.000000 15 H 2.822197 5.009066 5.779404 3.858957 0.000000 16 H 1.081577 3.788608 5.133231 1.803677 2.258079 17 S 4.301661 3.579904 3.959480 4.939421 4.494357 18 O 3.414363 2.014371 3.185439 3.735924 4.671195 19 O 5.596313 4.382718 4.161741 6.158647 5.818820 16 17 18 19 16 H 0.000000 17 S 4.963883 0.000000 18 O 4.318718 1.696954 0.000000 19 O 6.323283 1.456295 2.611105 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541118 -0.127374 1.716508 2 6 0 0.334553 0.960017 0.713196 3 6 0 -1.070680 0.939923 0.169950 4 6 0 -1.526445 -0.428296 -0.185798 5 6 0 -0.401732 -1.457390 -0.055164 6 6 0 0.171277 -1.361353 1.336232 7 1 0 -1.450720 3.035570 0.291332 8 1 0 1.002003 0.122781 2.664996 9 1 0 0.656153 1.954014 1.072054 10 6 0 -1.799090 2.049831 0.021329 11 6 0 -2.759103 -0.761647 -0.567949 12 1 0 -0.676371 -2.481055 -0.378188 13 1 0 0.277004 -2.260959 1.924268 14 1 0 -3.051571 -1.771590 -0.820834 15 1 0 -2.804034 2.053677 -0.376303 16 1 0 -3.570050 -0.051706 -0.658257 17 16 0 1.369111 0.431231 -0.765880 18 8 0 0.612607 -1.067986 -1.010218 19 8 0 2.733944 0.270148 -0.284133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651819 0.9800488 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 351.2264868455 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\secondbutadiene\endo\xlt15endo2butaproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000254 -0.000001 0.000106 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) = -0.340880978926E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005745 0.000017889 -0.000012801 2 6 -0.000003595 -0.000006611 0.000028490 3 6 -0.000000478 -0.000004705 -0.000006042 4 6 0.000001587 -0.000003764 -0.000004753 5 6 -0.000019027 0.000011585 0.000011812 6 6 0.000010312 -0.000009854 -0.000004571 7 1 0.000001415 0.000001922 -0.000000735 8 1 0.000003248 -0.000002494 0.000002382 9 1 0.000000451 -0.000000573 -0.000002521 10 6 -0.000006266 0.000001835 0.000005021 11 6 0.000006151 0.000001869 -0.000003733 12 1 -0.000001476 -0.000000645 -0.000002708 13 1 -0.000000704 0.000002437 -0.000000765 14 1 -0.000000803 -0.000000898 0.000003321 15 1 0.000000938 0.000001189 -0.000002398 16 1 0.000000249 -0.000000737 0.000001847 17 16 0.000019614 -0.000014899 -0.000003538 18 8 0.000017111 0.000001984 -0.000000994 19 8 -0.000022981 0.000004467 -0.000007314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028490 RMS 0.000008442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024522 RMS 0.000003864 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= -5.95D-08 DEPred=-4.70D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.80D-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 0.03058 Eigenvalues --- 0.03795 0.04963 0.05106 0.05403 0.06867 Eigenvalues --- 0.07890 0.08240 0.10570 0.11799 0.12308 Eigenvalues --- 0.14188 0.15983 0.15997 0.15999 0.16001 Eigenvalues --- 0.16004 0.16008 0.17802 0.20508 0.21314 Eigenvalues --- 0.24975 0.25051 0.28106 0.28681 0.30398 Eigenvalues --- 0.31434 0.32160 0.32816 0.33167 0.33887 Eigenvalues --- 0.35542 0.35805 0.35824 0.35904 0.36010 Eigenvalues --- 0.36031 0.37448 0.51874 0.58405 0.59592 Eigenvalues --- 0.93832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.08172914D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11409 -0.08283 -0.07369 0.04166 0.00077 Iteration 1 RMS(Cart)= 0.00006895 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82305 -0.00001 -0.00002 -0.00004 -0.00005 2.82300 R2 2.53822 0.00000 0.00000 0.00000 0.00001 2.53822 R3 2.04809 0.00000 0.00000 0.00001 0.00001 2.04810 R4 2.84729 0.00000 0.00001 -0.00001 0.00000 2.84729 R5 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08747 R6 3.55429 0.00001 0.00002 0.00006 0.00008 3.55437 R7 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R8 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R9 2.89139 -0.00001 0.00000 -0.00002 -0.00002 2.89137 R10 2.51881 -0.00001 0.00001 -0.00001 -0.00001 2.51880 R11 2.84938 0.00000 0.00001 -0.00002 -0.00001 2.84937 R12 2.09381 0.00000 0.00000 0.00000 0.00001 2.09382 R13 2.73368 0.00001 0.00001 0.00001 0.00002 2.73369 R14 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R15 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R16 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R19 3.20678 -0.00001 -0.00001 -0.00003 -0.00003 3.20674 R20 2.75200 -0.00002 -0.00001 -0.00002 -0.00003 2.75197 A1 2.02695 0.00000 0.00000 0.00002 0.00002 2.02697 A2 2.06980 0.00000 0.00000 0.00001 0.00001 2.06981 A3 2.18574 0.00000 0.00000 -0.00003 -0.00003 2.18571 A4 1.94056 0.00000 0.00002 0.00003 0.00005 1.94061 A5 1.97855 0.00000 -0.00001 0.00003 0.00002 1.97856 A6 1.82084 0.00000 0.00004 -0.00004 0.00000 1.82084 A7 1.98303 0.00000 0.00001 0.00000 0.00001 1.98304 A8 1.79848 0.00000 -0.00006 -0.00003 -0.00009 1.79839 A9 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A10 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A11 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A12 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A13 1.95362 0.00000 0.00000 0.00001 0.00001 1.95364 A14 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A15 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13656 A16 1.89156 0.00000 0.00003 0.00003 0.00006 1.89162 A17 1.99797 0.00000 -0.00002 0.00000 -0.00002 1.99795 A18 1.85252 0.00000 0.00000 0.00003 0.00003 1.85255 A19 2.00652 0.00000 0.00000 0.00001 0.00001 2.00653 A20 1.90246 0.00000 -0.00002 -0.00005 -0.00007 1.90238 A21 1.80290 0.00000 0.00001 -0.00003 -0.00002 1.80288 A22 2.00911 0.00000 0.00000 -0.00001 -0.00001 2.00910 A23 2.19467 0.00000 0.00000 0.00000 0.00001 2.19468 A24 2.07900 0.00000 0.00000 0.00000 0.00001 2.07901 A25 2.15885 0.00000 0.00000 0.00000 0.00000 2.15884 A26 2.15425 0.00000 0.00000 0.00000 0.00001 2.15425 A27 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A28 2.15402 0.00000 0.00000 0.00000 0.00000 2.15402 A29 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A30 1.97219 0.00000 0.00000 0.00000 0.00000 1.97220 A31 1.68746 0.00000 0.00000 0.00002 0.00002 1.68748 A32 1.86133 0.00000 -0.00001 0.00000 -0.00001 1.86132 A33 1.94734 0.00000 0.00003 0.00000 0.00004 1.94738 A34 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04354 D1 0.88466 0.00000 -0.00005 0.00001 -0.00004 0.88462 D2 -3.13908 0.00000 -0.00002 0.00006 0.00003 -3.13904 D3 -1.04247 0.00000 0.00000 0.00005 0.00005 -1.04242 D4 -2.29474 0.00000 -0.00005 -0.00006 -0.00011 -2.29485 D5 -0.03529 0.00000 -0.00002 -0.00001 -0.00004 -0.03533 D6 2.06131 0.00000 0.00000 -0.00002 -0.00003 2.06129 D7 -0.00165 0.00000 0.00005 -0.00007 -0.00002 -0.00167 D8 3.10904 0.00000 0.00002 -0.00001 0.00001 3.10905 D9 -3.10259 0.00000 0.00006 0.00000 0.00006 -3.10254 D10 0.00809 0.00000 0.00003 0.00006 0.00009 0.00818 D11 -0.78912 0.00000 -0.00002 0.00007 0.00004 -0.78908 D12 2.36460 0.00000 -0.00001 0.00008 0.00006 2.36467 D13 -3.04620 0.00000 -0.00003 0.00000 -0.00003 -3.04623 D14 0.10753 0.00000 -0.00003 0.00001 -0.00001 0.10752 D15 1.15232 0.00000 0.00000 0.00002 0.00002 1.15234 D16 -1.97714 0.00000 0.00000 0.00003 0.00004 -1.97710 D17 1.00790 0.00000 -0.00011 -0.00001 -0.00012 1.00777 D18 -0.99796 0.00000 -0.00014 -0.00002 -0.00017 -0.99812 D19 -1.02079 0.00000 -0.00012 -0.00002 -0.00014 -1.02093 D20 -3.02664 0.00000 -0.00015 -0.00003 -0.00018 -3.02682 D21 3.13908 0.00000 -0.00010 0.00000 -0.00010 3.13897 D22 1.13322 0.00000 -0.00014 -0.00001 -0.00015 1.13308 D23 -0.10878 0.00000 0.00006 -0.00005 0.00001 -0.10877 D24 3.02501 0.00000 0.00008 -0.00014 -0.00006 3.02495 D25 3.02034 0.00000 0.00006 -0.00007 -0.00001 3.02033 D26 -0.12905 0.00000 0.00007 -0.00015 -0.00008 -0.12913 D27 -0.01954 0.00000 0.00002 -0.00003 0.00000 -0.01954 D28 3.12998 0.00000 -0.00005 -0.00003 -0.00008 3.12990 D29 3.13570 0.00000 0.00003 -0.00001 0.00002 3.13572 D30 0.00203 0.00000 -0.00004 -0.00002 -0.00006 0.00197 D31 0.94720 0.00000 -0.00006 -0.00001 -0.00006 0.94714 D32 -3.07082 0.00000 -0.00005 0.00004 -0.00001 -3.07084 D33 -1.09412 0.00000 -0.00005 0.00002 -0.00002 -1.09414 D34 -2.18689 0.00000 -0.00007 0.00008 0.00000 -2.18688 D35 0.07828 0.00000 -0.00007 0.00012 0.00005 0.07833 D36 2.05498 0.00000 -0.00006 0.00010 0.00004 2.05502 D37 3.13962 0.00000 -0.00002 0.00013 0.00012 3.13974 D38 -0.00110 0.00000 -0.00001 -0.00001 -0.00002 -0.00112 D39 -0.01055 0.00000 0.00000 0.00004 0.00004 -0.01050 D40 3.13192 0.00000 0.00001 -0.00010 -0.00009 3.13183 D41 -0.91329 0.00000 -0.00001 0.00008 0.00007 -0.91322 D42 2.25702 0.00000 0.00002 0.00002 0.00004 2.25706 D43 3.10949 0.00000 -0.00001 0.00005 0.00004 3.10952 D44 -0.00339 0.00000 0.00002 -0.00001 0.00001 -0.00339 D45 1.09565 0.00001 -0.00001 0.00011 0.00010 1.09575 D46 -2.01723 0.00000 0.00002 0.00005 0.00007 -2.01716 D47 1.10931 0.00000 -0.00012 -0.00003 -0.00015 1.10916 D48 -0.92470 0.00000 -0.00014 -0.00006 -0.00020 -0.92490 D49 -3.06605 0.00000 -0.00013 -0.00003 -0.00016 -3.06621 D50 -0.06847 0.00000 0.00017 0.00003 0.00020 -0.06827 D51 1.86684 0.00000 0.00018 0.00004 0.00021 1.86705 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000388 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-5.025004D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1046 -DE/DX = 0.0 ! ! R6 R(2,17) 1.8808 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3359 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5301 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3329 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5078 -DE/DX = 0.0 ! ! R12 R(5,12) 1.108 -DE/DX = 0.0 ! ! R13 R(5,18) 1.4466 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0799 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0798 -DE/DX = 0.0 ! ! R16 R(10,15) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0814 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,18) 1.697 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1358 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.5908 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2338 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.1861 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.3623 -DE/DX = 0.0 ! ! A6 A(1,2,17) 104.3265 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.6192 -DE/DX = 0.0 ! ! A8 A(3,2,17) 103.0452 -DE/DX = 0.0 ! ! A9 A(9,2,17) 110.3841 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6318 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.5186 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.8457 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9343 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.6478 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.4163 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.3785 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.475 -DE/DX = 0.0 ! ! A18 A(4,5,18) 106.1415 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.9652 -DE/DX = 0.0 ! ! A20 A(6,5,18) 109.0028 -DE/DX = 0.0 ! ! A21 A(12,5,18) 103.2986 -DE/DX = 0.0 ! ! A22 A(1,6,5) 115.1134 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.7454 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.1182 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.6929 -DE/DX = 0.0 ! ! A26 A(3,10,15) 123.4292 -DE/DX = 0.0 ! ! A27 A(7,10,15) 112.8765 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.4164 -DE/DX = 0.0 ! ! A29 A(4,11,16) 123.5851 -DE/DX = 0.0 ! ! A30 A(14,11,16) 112.9984 -DE/DX = 0.0 ! ! A31 A(2,17,18) 96.6843 -DE/DX = 0.0 ! ! A32 A(2,17,19) 106.6462 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.5745 -DE/DX = 0.0 ! ! A34 A(5,18,17) 117.0874 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.6873 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8558 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -59.7291 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -131.4791 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -2.0221 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) 118.1046 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 178.1348 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -177.7654 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.4637 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -45.2134 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 135.4818 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -174.5343 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 6.1609 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 66.0232 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) -113.2816 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 57.7482 -DE/DX = 0.0 ! ! D18 D(1,2,17,19) -57.1788 -DE/DX = 0.0 ! ! D19 D(3,2,17,18) -58.4868 -DE/DX = 0.0 ! ! D20 D(3,2,17,19) -173.4137 -DE/DX = 0.0 ! ! D21 D(9,2,17,18) 179.8558 -DE/DX = 0.0 ! ! D22 D(9,2,17,19) 64.9288 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -6.2329 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) 173.3202 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 173.0528 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) -7.3941 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) -1.1193 -DE/DX = 0.0 ! ! D28 D(2,3,10,15) 179.3344 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) 179.6625 -DE/DX = 0.0 ! ! D30 D(4,3,10,15) 0.1163 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 54.2705 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) -175.9453 -DE/DX = 0.0 ! ! D33 D(3,4,5,18) -62.6885 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) -125.2993 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) 4.4849 -DE/DX = 0.0 ! ! D36 D(11,4,5,18) 117.7417 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) 179.8867 -DE/DX = 0.0 ! ! D38 D(3,4,11,16) -0.0629 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) -0.6043 -DE/DX = 0.0 ! ! D40 D(5,4,11,16) 179.446 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -52.3277 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) 129.3175 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) 178.1604 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) -0.1944 -DE/DX = 0.0 ! ! D45 D(18,5,6,1) 62.7759 -DE/DX = 0.0 ! ! D46 D(18,5,6,13) -115.5789 -DE/DX = 0.0 ! ! D47 D(4,5,18,17) 63.5586 -DE/DX = 0.0 ! ! D48 D(6,5,18,17) -52.9814 -DE/DX = 0.0 ! ! D49 D(12,5,18,17) -175.6715 -DE/DX = 0.0 ! ! D50 D(2,17,18,5) -3.9229 -DE/DX = 0.0 ! ! D51 D(19,17,18,5) 106.962 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.474058 -0.344745 1.713836 2 6 0 0.301028 0.861679 0.849935 3 6 0 -1.101389 0.944896 0.305415 4 6 0 -1.590623 -0.357387 -0.215171 5 6 0 -0.493683 -1.424044 -0.208486 6 6 0 0.074329 -1.513115 1.185420 7 1 0 -1.427569 3.019512 0.680224 8 1 0 0.936303 -0.224065 2.686661 9 1 0 0.646421 1.795812 1.327780 10 6 0 -1.799974 2.083471 0.291522 11 6 0 -2.829495 -0.609138 -0.637576 12 1 0 -0.793089 -2.393211 -0.654280 13 1 0 0.153603 -2.480042 1.659787 14 1 0 -3.146735 -1.572751 -1.012119 15 1 0 -2.802383 2.162169 -0.104735 16 1 0 -3.621269 0.127664 -0.642446 17 16 0 1.329254 0.489617 -0.680395 18 8 0 0.535404 -0.948262 -1.106962 19 8 0 2.686907 0.235177 -0.219055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493896 0.000000 3 C 2.475652 1.506719 0.000000 4 C 2.825621 2.489762 1.485362 0.000000 5 C 2.407640 2.641278 2.499055 1.530058 0.000000 6 C 1.343166 2.409064 2.863309 2.463621 1.507828 7 H 4.000345 2.770034 2.133285 3.497393 4.626784 8 H 1.083800 2.226202 3.344995 3.850163 3.444805 9 H 2.181910 1.104643 2.196390 3.467179 3.745320 10 C 3.618069 2.493754 1.335877 2.501670 3.776118 11 C 4.063558 3.765125 2.508108 1.332895 2.510818 12 H 3.377846 3.748875 3.486979 2.230125 1.107998 13 H 2.159885 3.441612 3.890955 3.326178 2.241552 14 H 4.695632 4.613108 3.501126 2.129253 2.776080 15 H 4.508534 3.497689 2.131515 2.797985 4.266354 16 H 4.748361 4.260328 2.813558 2.131047 3.518226 17 S 2.675792 1.880848 2.662166 3.075635 2.684752 18 O 2.885290 2.675867 2.873665 2.380003 1.446599 19 O 2.994842 2.688431 3.889724 4.318380 3.587378 6 7 8 9 10 6 C 0.000000 7 H 4.801627 0.000000 8 H 2.158327 4.487145 0.000000 9 H 3.361034 2.493633 2.451630 0.000000 10 C 4.153010 1.079790 4.306811 2.672345 0.000000 11 C 3.545797 4.107200 5.037863 4.661373 3.028743 12 H 2.216185 5.610795 4.342565 4.852696 4.684980 13 H 1.079933 5.805578 2.599331 4.316946 5.149200 14 H 3.899741 5.187333 5.671959 5.586624 4.108674 15 H 4.842280 1.800364 5.240589 3.752408 1.080758 16 H 4.437419 3.863232 5.654921 4.987754 2.831006 17 S 3.011152 3.981423 3.464220 2.491019 3.643770 18 O 2.405549 4.773942 3.882880 3.670182 4.074452 19 O 3.443057 5.048775 3.423259 2.998643 4.879444 11 12 13 14 15 11 C 0.000000 12 H 2.707423 0.000000 13 H 4.204406 2.501733 0.000000 14 H 1.081421 2.518105 4.342175 0.000000 15 H 2.822197 5.009066 5.779404 3.858957 0.000000 16 H 1.081577 3.788608 5.133231 1.803677 2.258079 17 S 4.301661 3.579904 3.959480 4.939421 4.494357 18 O 3.414363 2.014371 3.185439 3.735924 4.671195 19 O 5.596313 4.382718 4.161741 6.158647 5.818820 16 17 18 19 16 H 0.000000 17 S 4.963883 0.000000 18 O 4.318718 1.696954 0.000000 19 O 6.323283 1.456295 2.611105 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541118 -0.127374 1.716508 2 6 0 0.334553 0.960017 0.713196 3 6 0 -1.070680 0.939923 0.169950 4 6 0 -1.526445 -0.428296 -0.185798 5 6 0 -0.401732 -1.457390 -0.055164 6 6 0 0.171277 -1.361353 1.336232 7 1 0 -1.450720 3.035570 0.291332 8 1 0 1.002003 0.122781 2.664996 9 1 0 0.656153 1.954014 1.072054 10 6 0 -1.799090 2.049831 0.021329 11 6 0 -2.759103 -0.761647 -0.567949 12 1 0 -0.676371 -2.481055 -0.378188 13 1 0 0.277004 -2.260959 1.924268 14 1 0 -3.051571 -1.771590 -0.820834 15 1 0 -2.804034 2.053677 -0.376303 16 1 0 -3.570050 -0.051706 -0.658257 17 16 0 1.369111 0.431231 -0.765880 18 8 0 0.612607 -1.067986 -1.010218 19 8 0 2.733944 0.270148 -0.284133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651819 0.9800488 0.8638627 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 1 1 C 1S 0.21975 -0.17915 -0.07511 0.44145 -0.09917 2 1PX -0.02100 0.05278 0.02047 -0.02673 0.01939 3 1PY -0.00467 0.03895 -0.05324 -0.04921 0.12495 4 1PZ -0.10013 0.05906 0.01432 -0.05544 -0.00808 5 2 C 1S 0.28231 -0.14383 -0.20817 0.25189 0.20642 6 1PX 0.01906 0.09729 0.08572 0.03626 -0.06454 7 1PY -0.08809 0.05442 -0.02947 -0.08457 0.06841 8 1PZ -0.04886 -0.01657 0.00569 0.09621 -0.06262 9 3 C 1S 0.18040 -0.25088 -0.39757 -0.11033 0.27666 10 1PX 0.06385 -0.00892 0.05182 0.14817 0.02925 11 1PY -0.04677 0.06064 -0.05814 0.01208 0.18085 12 1PZ 0.00785 0.00086 0.00244 0.08057 0.01137 13 4 C 1S 0.15921 -0.29671 -0.21364 -0.32525 -0.26884 14 1PX 0.07403 -0.06128 0.08509 0.13130 0.07639 15 1PY 0.00923 0.00194 -0.11432 0.01265 0.17314 16 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02000 17 5 C 1S 0.22272 -0.32568 0.17613 -0.07226 -0.27410 18 1PX 0.05909 -0.01478 0.15980 0.05484 0.11657 19 1PY 0.08890 -0.08000 0.00114 -0.02285 0.02591 20 1PZ 0.00387 0.00122 -0.10524 0.16043 -0.10202 21 6 C 1S 0.19182 -0.22663 0.03509 0.32564 -0.27034 22 1PX 0.00322 0.02632 0.00756 0.05053 0.03510 23 1PY 0.08143 -0.06161 -0.03510 0.13572 -0.00523 24 1PZ -0.05929 0.06793 -0.05443 0.06005 0.03379 25 7 H 1S 0.01854 -0.03358 -0.11813 -0.04128 0.13780 26 8 H 1S 0.05921 -0.04573 -0.03109 0.16770 -0.03098 27 9 H 1S 0.08822 -0.03354 -0.09779 0.09582 0.10454 28 10 C 1S 0.05280 -0.11033 -0.32605 -0.15180 0.31600 29 1PX 0.02878 -0.03201 -0.06469 0.01052 0.08161 30 1PY -0.03308 0.05993 0.10816 0.05682 -0.05425 31 1PZ 0.00519 -0.00542 -0.01445 0.01592 0.01914 32 11 C 1S 0.04093 -0.13488 -0.18221 -0.35923 -0.30150 33 1PX 0.03465 -0.07585 -0.05063 -0.09909 -0.09131 34 1PY 0.00746 -0.01701 -0.05137 -0.03617 0.02266 35 1PZ 0.00994 -0.02300 -0.02730 -0.02400 -0.02802 36 12 H 1S 0.05725 -0.10946 0.06966 -0.05328 -0.13528 37 13 H 1S 0.04646 -0.06482 0.01620 0.11330 -0.11173 38 14 H 1S 0.01300 -0.04653 -0.05218 -0.13492 -0.13526 39 15 H 1S 0.01404 -0.03964 -0.12365 -0.08246 0.10196 40 16 H 1S 0.01162 -0.04425 -0.08567 -0.14375 -0.09396 41 17 S 1S 0.52269 0.27362 0.01954 -0.04698 0.11103 42 1PX 0.08337 0.28343 -0.07701 -0.04394 -0.16378 43 1PY -0.10777 -0.00364 -0.14173 0.07034 -0.05687 44 1PZ 0.16694 0.05746 -0.05581 0.06087 -0.00884 45 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00102 46 1D+1 0.01771 0.03897 0.00027 -0.01642 -0.01567 47 1D-1 0.00383 0.00044 -0.00074 0.00051 0.01259 48 1D+2 0.03955 0.04547 -0.02102 -0.00596 -0.02506 49 1D-2 0.00323 -0.01223 0.02175 -0.00748 0.01317 50 18 O 1S 0.30180 -0.20407 0.59898 -0.29475 0.33258 51 1PX -0.00402 0.12759 -0.06046 0.04014 0.06341 52 1PY 0.10049 0.02792 0.02208 -0.01398 0.10100 53 1PZ 0.11697 -0.09064 0.11236 -0.01401 -0.01495 54 19 O 1S 0.39404 0.49877 -0.10820 -0.10960 -0.21250 55 1PX -0.22868 -0.20497 0.02712 0.02811 0.02795 56 1PY 0.01127 0.02737 -0.02795 0.00669 -0.01512 57 1PZ -0.05399 -0.07619 0.00413 0.02952 0.01724 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 C 1S -0.10872 0.31954 -0.17901 0.16358 -0.22790 2 1PX -0.03159 0.02414 -0.05198 -0.03121 -0.09242 3 1PY -0.16086 -0.17518 -0.23447 -0.00460 -0.12047 4 1PZ 0.02983 0.09919 -0.03039 0.06473 -0.08703 5 2 C 1S -0.27641 -0.22369 -0.27462 -0.11328 0.12885 6 1PX -0.08633 0.05706 -0.04161 -0.16736 -0.20625 7 1PY 0.04263 -0.05868 -0.09531 -0.10488 0.14104 8 1PZ -0.00690 0.11278 -0.21484 0.10646 -0.12243 9 3 C 1S 0.11744 -0.10163 0.10410 0.23470 0.22379 10 1PX -0.14670 -0.18740 -0.07824 -0.05657 0.16082 11 1PY 0.16510 0.12673 -0.14462 -0.24241 0.06175 12 1PZ -0.02592 -0.02685 -0.09043 -0.00997 0.07154 13 4 C 1S -0.12499 -0.10442 0.13871 0.22596 -0.20157 14 1PX 0.15767 -0.24772 0.08041 0.08796 -0.09505 15 1PY 0.01068 0.03840 0.12877 0.22684 0.13853 16 1PZ 0.05335 -0.05070 0.06762 0.05687 0.02937 17 5 C 1S 0.29279 -0.28844 -0.08205 -0.18978 -0.09896 18 1PX 0.07887 0.10307 -0.06627 -0.00961 0.18830 19 1PY -0.08122 -0.01624 0.10076 0.16921 -0.10952 20 1PZ 0.05293 0.04191 0.22029 -0.08914 0.13363 21 6 C 1S 0.24732 0.24702 0.21679 -0.10061 0.25162 22 1PX -0.04012 0.11783 -0.02916 0.04022 -0.01297 23 1PY -0.09005 0.10016 -0.04761 0.15608 -0.19328 24 1PZ -0.07409 0.19262 0.01257 0.11008 0.00825 25 7 H 1S 0.16833 0.10819 -0.07555 -0.18208 -0.15610 26 8 H 1S -0.06128 0.17648 -0.14310 0.09846 -0.19451 27 9 H 1S -0.11353 -0.09675 -0.22216 -0.11536 0.07220 28 10 C 1S 0.37972 0.24374 -0.05581 -0.21316 -0.22149 29 1PX 0.01246 -0.06670 -0.01653 0.02791 0.19161 30 1PY -0.01921 0.01918 -0.07794 -0.16696 -0.16841 31 1PZ 0.00499 -0.01473 -0.02986 0.00416 0.05563 32 11 C 1S -0.31401 0.27795 -0.15250 -0.18027 0.19338 33 1PX -0.02444 -0.06895 0.06561 0.11171 -0.22108 34 1PY -0.00471 0.03311 0.06334 0.10641 -0.00405 35 1PZ -0.00507 -0.01059 0.03675 0.04610 -0.04612 36 12 H 1S 0.14705 -0.13479 -0.11551 -0.16333 -0.03239 37 13 H 1S 0.12950 0.13165 0.12290 -0.08541 0.21844 38 14 H 1S -0.13681 0.12210 -0.12063 -0.16561 0.14046 39 15 H 1S 0.16304 0.15457 -0.01641 -0.12144 -0.21812 40 16 H 1S -0.13020 0.17301 -0.07902 -0.10101 0.18433 41 17 S 1S -0.20611 -0.03160 0.33922 -0.31855 -0.13039 42 1PX 0.16887 0.03472 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1S 0.81849 28 10 C 1S 1.12111 29 1PX 1.11305 30 1PY 1.07411 31 1PZ 1.07628 32 11 C 1S 1.12098 33 1PX 1.04353 34 1PY 1.14181 35 1PZ 1.01453 36 12 H 1S 0.85071 37 13 H 1S 0.83068 38 14 H 1S 0.84101 39 15 H 1S 0.83486 40 16 H 1S 0.84058 41 17 S 1S 1.85309 42 1PX 0.73960 43 1PY 0.81735 44 1PZ 1.03851 45 1D 0 0.04855 46 1D+1 0.09433 47 1D-1 0.02514 48 1D+2 0.08312 49 1D-2 0.11280 50 18 O 1S 1.87966 51 1PX 1.57570 52 1PY 1.55202 53 1PZ 1.56532 54 19 O 1S 1.88290 55 1PX 1.34887 56 1PY 1.68104 57 1PZ 1.74679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062008 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422856 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909697 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047431 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838369 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269315 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838194 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845601 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818491 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384550 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320848 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850706 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.830683 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841006 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 0.840579 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812493 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572709 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.659602 Mulliken charges: 1 1 C -0.062008 2 C -0.422856 3 C 0.090303 4 C -0.047431 5 C 0.161631 6 C -0.269315 7 H 0.161806 8 H 0.154399 9 H 0.181509 10 C -0.384550 11 C -0.320848 12 H 0.149294 13 H 0.169317 14 H 0.158994 15 H 0.165137 16 H 0.159421 17 S 1.187507 18 O -0.572709 19 O -0.659602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092391 2 C -0.241346 3 C 0.090303 4 C -0.047431 5 C 0.310925 6 C -0.099998 10 C -0.057606 11 C -0.002433 17 S 1.187507 18 O -0.572709 19 O -0.659602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264868455D+02 E-N=-6.304227963486D+02 KE=-3.450288704137D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174856 -0.999029 2 O -1.113966 -0.984344 3 O -1.041030 -0.953598 4 O -1.010465 -0.991924 5 O -0.992851 -0.953047 6 O -0.904349 -0.877157 7 O -0.867331 -0.847393 8 O -0.801769 -0.733987 9 O -0.784294 -0.744229 10 O -0.712849 -0.711307 11 O -0.646213 -0.615958 12 O -0.640480 -0.560244 13 O -0.612982 -0.600421 14 O -0.600750 -0.537655 15 O -0.560658 -0.515118 16 O -0.549656 -0.451266 17 O -0.531213 -0.498858 18 O -0.525232 -0.499923 19 O -0.509948 -0.482498 20 O -0.484391 -0.402299 21 O -0.477744 -0.417372 22 O -0.474128 -0.393865 23 O -0.455969 -0.424270 24 O -0.436567 -0.417051 25 O -0.410826 -0.334182 26 O -0.400246 -0.294450 27 O -0.386285 -0.372266 28 O -0.366338 -0.359594 29 O -0.324347 -0.278140 30 V -0.011763 -0.278022 31 V -0.002843 -0.160251 32 V 0.013843 -0.209516 33 V 0.030733 -0.194077 34 V 0.046162 -0.141403 35 V 0.055584 -0.241853 36 V 0.111772 -0.209995 37 V 0.114562 -0.160628 38 V 0.126667 -0.216766 39 V 0.130980 -0.218811 40 V 0.135331 -0.214662 41 V 0.146385 -0.230464 42 V 0.184453 -0.243433 43 V 0.188382 -0.243539 44 V 0.194562 -0.178989 45 V 0.198108 -0.200293 46 V 0.202617 -0.147600 47 V 0.204973 -0.166129 48 V 0.205812 -0.227464 49 V 0.208989 -0.166507 50 V 0.211252 -0.218999 51 V 0.213821 -0.220638 52 V 0.215892 -0.261278 53 V 0.217665 -0.247170 54 V 0.226260 -0.246476 55 V 0.226790 -0.129243 56 V 0.231190 -0.117567 57 V 0.265751 -0.035419 Total kinetic energy from orbitals=-3.450288704137D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C8H8O2S1|XLT15|09-Feb-201 8|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.4740577389,-0.344745009 8,1.7138356354|C,0.3010284919,0.8616793754,0.8499346215|C,-1.101388860 9,0.9448962965,0.3054151742|C,-1.5906227868,-0.3573865345,-0.215171464 8|C,-0.4936829822,-1.4240436293,-0.2084861144|C,0.0743287634,-1.513114 8394,1.1854198378|H,-1.4275689816,3.0195115852,0.6802236532|H,0.936302 8587,-0.224064993,2.6866608129|H,0.6464211603,1.795811723,1.3277804289 |C,-1.7999736224,2.0834711202,0.2915224957|C,-2.8294946591,-0.60913836 39,-0.6375762522|H,-0.7930888424,-2.3932105577,-0.6542796511|H,0.15360 27114,-2.4800416059,1.6597872964|H,-3.1467345938,-1.5727507816,-1.0121 185189|H,-2.8023829124,2.1621688145,-0.1047349048|H,-3.6212691455,0.12 76636913,-0.6424459671|S,1.3292541932,0.4896165454,-0.6803953456|O,0.5 354044948,-0.9482621065,-1.1069620757|O,2.6869069746,0.2351772702,-0.2 190546615||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=3.855 e-009|RMSF=8.442e-006|Dipole=-1.4275751,0.4469471,0.2616515|PG=C01 [X( C8H8O2S1)]||@ IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 09:18:57 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\secondbutadiene\endo\xlt15endo2butaproduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4740577389,-0.3447450098,1.7138356354 C,0,0.3010284919,0.8616793754,0.8499346215 C,0,-1.1013888609,0.9448962965,0.3054151742 C,0,-1.5906227868,-0.3573865345,-0.2151714648 C,0,-0.4936829822,-1.4240436293,-0.2084861144 C,0,0.0743287634,-1.5131148394,1.1854198378 H,0,-1.4275689816,3.0195115852,0.6802236532 H,0,0.9363028587,-0.224064993,2.6866608129 H,0,0.6464211603,1.795811723,1.3277804289 C,0,-1.7999736224,2.0834711202,0.2915224957 C,0,-2.8294946591,-0.6091383639,-0.6375762522 H,0,-0.7930888424,-2.3932105577,-0.6542796511 H,0,0.1536027114,-2.4800416059,1.6597872964 H,0,-3.1467345938,-1.5727507816,-1.0121185189 H,0,-2.8023829124,2.1621688145,-0.1047349048 H,0,-3.6212691455,0.1276636913,-0.6424459671 S,0,1.3292541932,0.4896165454,-0.6803953456 O,0,0.5354044948,-0.9482621065,-1.1069620757 O,0,2.6869069746,0.2351772702,-0.2190546615 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0838 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5067 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1046 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.8808 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4854 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3359 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5301 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3329 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5078 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.108 calculate D2E/DX2 analytically ! ! R13 R(5,18) 1.4466 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0799 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0798 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.697 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4563 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1358 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.5908 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.2338 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.1861 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 113.3623 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 104.3265 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 113.6192 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 103.0452 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 110.3841 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.6318 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.5186 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.8457 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.9343 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.6478 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.4163 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.3785 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 114.475 calculate D2E/DX2 analytically ! ! A18 A(4,5,18) 106.1415 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 114.9652 calculate D2E/DX2 analytically ! ! A20 A(6,5,18) 109.0028 calculate D2E/DX2 analytically ! ! A21 A(12,5,18) 103.2986 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 115.1134 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.7454 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 119.1182 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.6929 calculate D2E/DX2 analytically ! ! A26 A(3,10,15) 123.4292 calculate D2E/DX2 analytically ! ! A27 A(7,10,15) 112.8765 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.4164 calculate D2E/DX2 analytically ! ! A29 A(4,11,16) 123.5851 calculate D2E/DX2 analytically ! ! A30 A(14,11,16) 112.9984 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 96.6843 calculate D2E/DX2 analytically ! ! A32 A(2,17,19) 106.6462 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.5745 calculate D2E/DX2 analytically ! ! A34 A(5,18,17) 117.0874 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 50.6873 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8558 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -59.7291 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -131.4791 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -2.0221 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) 118.1046 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0943 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 178.1348 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -177.7654 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 0.4637 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -45.2134 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 135.4818 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -174.5343 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 6.1609 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) 66.0232 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) -113.2816 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) 57.7482 calculate D2E/DX2 analytically ! ! D18 D(1,2,17,19) -57.1788 calculate D2E/DX2 analytically ! ! D19 D(3,2,17,18) -58.4868 calculate D2E/DX2 analytically ! ! D20 D(3,2,17,19) -173.4137 calculate D2E/DX2 analytically ! ! D21 D(9,2,17,18) 179.8558 calculate D2E/DX2 analytically ! ! D22 D(9,2,17,19) 64.9288 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -6.2329 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) 173.3202 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 173.0528 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,11) -7.3941 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,7) -1.1193 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,15) 179.3344 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,7) 179.6625 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,15) 0.1163 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 54.2705 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,12) -175.9453 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,18) -62.6885 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) -125.2993 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,12) 4.4849 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,18) 117.7417 calculate D2E/DX2 analytically ! ! D37 D(3,4,11,14) 179.8867 calculate D2E/DX2 analytically ! ! D38 D(3,4,11,16) -0.0629 calculate D2E/DX2 analytically ! ! D39 D(5,4,11,14) -0.6043 calculate D2E/DX2 analytically ! ! D40 D(5,4,11,16) 179.446 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -52.3277 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,13) 129.3175 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,1) 178.1604 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,13) -0.1944 calculate D2E/DX2 analytically ! ! D45 D(18,5,6,1) 62.7759 calculate D2E/DX2 analytically ! ! D46 D(18,5,6,13) -115.5789 calculate D2E/DX2 analytically ! ! D47 D(4,5,18,17) 63.5586 calculate D2E/DX2 analytically ! ! D48 D(6,5,18,17) -52.9814 calculate D2E/DX2 analytically ! ! D49 D(12,5,18,17) -175.6715 calculate D2E/DX2 analytically ! ! D50 D(2,17,18,5) -3.9229 calculate D2E/DX2 analytically ! ! D51 D(19,17,18,5) 106.962 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.474058 -0.344745 1.713836 2 6 0 0.301028 0.861679 0.849935 3 6 0 -1.101389 0.944896 0.305415 4 6 0 -1.590623 -0.357387 -0.215171 5 6 0 -0.493683 -1.424044 -0.208486 6 6 0 0.074329 -1.513115 1.185420 7 1 0 -1.427569 3.019512 0.680224 8 1 0 0.936303 -0.224065 2.686661 9 1 0 0.646421 1.795812 1.327780 10 6 0 -1.799974 2.083471 0.291522 11 6 0 -2.829495 -0.609138 -0.637576 12 1 0 -0.793089 -2.393211 -0.654280 13 1 0 0.153603 -2.480042 1.659787 14 1 0 -3.146735 -1.572751 -1.012119 15 1 0 -2.802383 2.162169 -0.104735 16 1 0 -3.621269 0.127664 -0.642446 17 16 0 1.329254 0.489617 -0.680395 18 8 0 0.535404 -0.948262 -1.106962 19 8 0 2.686907 0.235177 -0.219055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493896 0.000000 3 C 2.475652 1.506719 0.000000 4 C 2.825621 2.489762 1.485362 0.000000 5 C 2.407640 2.641278 2.499055 1.530058 0.000000 6 C 1.343166 2.409064 2.863309 2.463621 1.507828 7 H 4.000345 2.770034 2.133285 3.497393 4.626784 8 H 1.083800 2.226202 3.344995 3.850163 3.444805 9 H 2.181910 1.104643 2.196390 3.467179 3.745320 10 C 3.618069 2.493754 1.335877 2.501670 3.776118 11 C 4.063558 3.765125 2.508108 1.332895 2.510818 12 H 3.377846 3.748875 3.486979 2.230125 1.107998 13 H 2.159885 3.441612 3.890955 3.326178 2.241552 14 H 4.695632 4.613108 3.501126 2.129253 2.776080 15 H 4.508534 3.497689 2.131515 2.797985 4.266354 16 H 4.748361 4.260328 2.813558 2.131047 3.518226 17 S 2.675792 1.880848 2.662166 3.075635 2.684752 18 O 2.885290 2.675867 2.873665 2.380003 1.446599 19 O 2.994842 2.688431 3.889724 4.318380 3.587378 6 7 8 9 10 6 C 0.000000 7 H 4.801627 0.000000 8 H 2.158327 4.487145 0.000000 9 H 3.361034 2.493633 2.451630 0.000000 10 C 4.153010 1.079790 4.306811 2.672345 0.000000 11 C 3.545797 4.107200 5.037863 4.661373 3.028743 12 H 2.216185 5.610795 4.342565 4.852696 4.684980 13 H 1.079933 5.805578 2.599331 4.316946 5.149200 14 H 3.899741 5.187333 5.671959 5.586624 4.108674 15 H 4.842280 1.800364 5.240589 3.752408 1.080758 16 H 4.437419 3.863232 5.654921 4.987754 2.831006 17 S 3.011152 3.981423 3.464220 2.491019 3.643770 18 O 2.405549 4.773942 3.882880 3.670182 4.074452 19 O 3.443057 5.048775 3.423259 2.998643 4.879444 11 12 13 14 15 11 C 0.000000 12 H 2.707423 0.000000 13 H 4.204406 2.501733 0.000000 14 H 1.081421 2.518105 4.342175 0.000000 15 H 2.822197 5.009066 5.779404 3.858957 0.000000 16 H 1.081577 3.788608 5.133231 1.803677 2.258079 17 S 4.301661 3.579904 3.959480 4.939421 4.494357 18 O 3.414363 2.014371 3.185439 3.735924 4.671195 19 O 5.596313 4.382718 4.161741 6.158647 5.818820 16 17 18 19 16 H 0.000000 17 S 4.963883 0.000000 18 O 4.318718 1.696954 0.000000 19 O 6.323283 1.456295 2.611105 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541118 -0.127374 1.716508 2 6 0 0.334553 0.960017 0.713196 3 6 0 -1.070680 0.939923 0.169950 4 6 0 -1.526445 -0.428296 -0.185798 5 6 0 -0.401732 -1.457390 -0.055164 6 6 0 0.171277 -1.361353 1.336232 7 1 0 -1.450720 3.035570 0.291332 8 1 0 1.002003 0.122781 2.664996 9 1 0 0.656153 1.954014 1.072054 10 6 0 -1.799090 2.049831 0.021329 11 6 0 -2.759103 -0.761647 -0.567949 12 1 0 -0.676371 -2.481055 -0.378188 13 1 0 0.277004 -2.260959 1.924268 14 1 0 -3.051571 -1.771590 -0.820834 15 1 0 -2.804034 2.053677 -0.376303 16 1 0 -3.570050 -0.051706 -0.658257 17 16 0 1.369111 0.431231 -0.765880 18 8 0 0.612607 -1.067986 -1.010218 19 8 0 2.733944 0.270148 -0.284133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651819 0.9800488 0.8638627 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.022563880801 -0.240702420161 3.243729682472 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.632214227936 1.814169397824 1.347744535716 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.023292448773 1.776196299829 0.321159399067 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.884562622593 -0.809362745451 -0.351106588404 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.759162766406 -2.754068322608 -0.104245155055 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.323667111795 -2.572583760878 2.525111960942 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.741463301624 5.736396725504 0.550538214989 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 1.893510833277 0.232022940454 5.036112791447 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.239950349424 3.692551386820 2.025888799409 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -3.399787693990 3.873619496784 0.040305719247 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -5.213948454421 -1.439304780818 -1.073268729944 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -1.278156337279 -4.688513720843 -0.714672188253 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 0.523462548670 -4.272593480998 3.636338906099 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -5.766633785788 -3.347819010963 -1.551152227651 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -5.298856062294 3.880887233495 -0.711109397639 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -6.746417603262 -0.097710878274 -1.243925414857 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 2.587245607454 0.814909417615 -1.447302924786 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 1.157660308012 -2.018200335990 -1.909035962745 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 5.166405471179 0.510506477971 -0.536933741157 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2264868455 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\secondbutadiene\endo\xlt15endo2butaproduct.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) = -0.340880978938E-01 A.U. after 2 cycles NFock= 1 Conv=0.75D-09 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 1 1 C 1S 0.21975 -0.17915 -0.07511 0.44145 -0.09917 2 1PX -0.02100 0.05278 0.02047 -0.02673 0.01939 3 1PY -0.00467 0.03895 -0.05324 -0.04921 0.12495 4 1PZ -0.10013 0.05906 0.01432 -0.05544 -0.00808 5 2 C 1S 0.28231 -0.14383 -0.20817 0.25189 0.20642 6 1PX 0.01906 0.09729 0.08572 0.03626 -0.06454 7 1PY -0.08809 0.05442 -0.02947 -0.08457 0.06841 8 1PZ -0.04886 -0.01657 0.00569 0.09621 -0.06262 9 3 C 1S 0.18040 -0.25088 -0.39757 -0.11033 0.27666 10 1PX 0.06385 -0.00892 0.05182 0.14817 0.02925 11 1PY -0.04677 0.06064 -0.05814 0.01208 0.18085 12 1PZ 0.00785 0.00086 0.00244 0.08057 0.01137 13 4 C 1S 0.15921 -0.29671 -0.21364 -0.32525 -0.26884 14 1PX 0.07403 -0.06128 0.08509 0.13130 0.07639 15 1PY 0.00923 0.00194 -0.11432 0.01265 0.17314 16 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02000 17 5 C 1S 0.22272 -0.32568 0.17613 -0.07226 -0.27410 18 1PX 0.05909 -0.01478 0.15980 0.05484 0.11657 19 1PY 0.08890 -0.08000 0.00114 -0.02285 0.02591 20 1PZ 0.00387 0.00122 -0.10524 0.16043 -0.10202 21 6 C 1S 0.19182 -0.22663 0.03509 0.32564 -0.27034 22 1PX 0.00322 0.02632 0.00756 0.05053 0.03510 23 1PY 0.08143 -0.06161 -0.03510 0.13572 -0.00523 24 1PZ -0.05929 0.06793 -0.05443 0.06005 0.03379 25 7 H 1S 0.01854 -0.03358 -0.11813 -0.04128 0.13780 26 8 H 1S 0.05921 -0.04573 -0.03109 0.16770 -0.03098 27 9 H 1S 0.08822 -0.03354 -0.09779 0.09582 0.10454 28 10 C 1S 0.05280 -0.11033 -0.32605 -0.15180 0.31600 29 1PX 0.02878 -0.03201 -0.06469 0.01052 0.08161 30 1PY -0.03308 0.05993 0.10816 0.05682 -0.05425 31 1PZ 0.00519 -0.00542 -0.01445 0.01592 0.01914 32 11 C 1S 0.04093 -0.13488 -0.18221 -0.35923 -0.30150 33 1PX 0.03465 -0.07585 -0.05063 -0.09909 -0.09131 34 1PY 0.00746 -0.01701 -0.05137 -0.03617 0.02266 35 1PZ 0.00994 -0.02300 -0.02730 -0.02400 -0.02802 36 12 H 1S 0.05725 -0.10946 0.06966 -0.05328 -0.13528 37 13 H 1S 0.04646 -0.06482 0.01620 0.11330 -0.11173 38 14 H 1S 0.01300 -0.04653 -0.05218 -0.13492 -0.13526 39 15 H 1S 0.01404 -0.03964 -0.12365 -0.08246 0.10196 40 16 H 1S 0.01162 -0.04425 -0.08567 -0.14375 -0.09396 41 17 S 1S 0.52269 0.27362 0.01954 -0.04698 0.11103 42 1PX 0.08337 0.28343 -0.07701 -0.04394 -0.16378 43 1PY -0.10777 -0.00364 -0.14173 0.07034 -0.05687 44 1PZ 0.16694 0.05746 -0.05581 0.06087 -0.00884 45 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00102 46 1D+1 0.01771 0.03897 0.00027 -0.01642 -0.01567 47 1D-1 0.00383 0.00044 -0.00074 0.00051 0.01259 48 1D+2 0.03955 0.04547 -0.02102 -0.00596 -0.02506 49 1D-2 0.00323 -0.01223 0.02175 -0.00748 0.01317 50 18 O 1S 0.30180 -0.20407 0.59898 -0.29475 0.33258 51 1PX -0.00402 0.12759 -0.06046 0.04014 0.06341 52 1PY 0.10049 0.02792 0.02208 -0.01398 0.10100 53 1PZ 0.11697 -0.09064 0.11236 -0.01401 -0.01495 54 19 O 1S 0.39404 0.49877 -0.10820 -0.10960 -0.21250 55 1PX -0.22868 -0.20497 0.02712 0.02811 0.02795 56 1PY 0.01127 0.02737 -0.02795 0.00669 -0.01512 57 1PZ -0.05399 -0.07619 0.00413 0.02952 0.01724 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 C 1S -0.10872 0.31954 -0.17901 0.16358 -0.22790 2 1PX -0.03159 0.02414 -0.05198 -0.03121 -0.09242 3 1PY -0.16086 -0.17518 -0.23447 -0.00460 -0.12047 4 1PZ 0.02983 0.09919 -0.03039 0.06473 -0.08703 5 2 C 1S -0.27641 -0.22369 -0.27462 -0.11328 0.12885 6 1PX -0.08633 0.05706 -0.04161 -0.16736 -0.20625 7 1PY 0.04263 -0.05868 -0.09531 -0.10488 0.14104 8 1PZ -0.00690 0.11278 -0.21484 0.10646 -0.12243 9 3 C 1S 0.11744 -0.10163 0.10410 0.23470 0.22379 10 1PX -0.14670 -0.18740 -0.07824 -0.05657 0.16082 11 1PY 0.16510 0.12673 -0.14462 -0.24241 0.06175 12 1PZ -0.02592 -0.02685 -0.09043 -0.00997 0.07154 13 4 C 1S -0.12499 -0.10442 0.13871 0.22596 -0.20157 14 1PX 0.15767 -0.24772 0.08041 0.08796 -0.09505 15 1PY 0.01068 0.03840 0.12877 0.22684 0.13853 16 1PZ 0.05335 -0.05070 0.06762 0.05687 0.02937 17 5 C 1S 0.29279 -0.28844 -0.08205 -0.18978 -0.09896 18 1PX 0.07887 0.10307 -0.06627 -0.00961 0.18830 19 1PY -0.08122 -0.01624 0.10076 0.16921 -0.10952 20 1PZ 0.05293 0.04191 0.22029 -0.08914 0.13363 21 6 C 1S 0.24732 0.24702 0.21679 -0.10061 0.25162 22 1PX -0.04012 0.11783 -0.02916 0.04022 -0.01297 23 1PY -0.09005 0.10016 -0.04761 0.15608 -0.19328 24 1PZ -0.07409 0.19262 0.01257 0.11008 0.00825 25 7 H 1S 0.16833 0.10819 -0.07555 -0.18208 -0.15610 26 8 H 1S -0.06128 0.17648 -0.14310 0.09846 -0.19451 27 9 H 1S -0.11353 -0.09675 -0.22216 -0.11536 0.07220 28 10 C 1S 0.37972 0.24374 -0.05581 -0.21316 -0.22149 29 1PX 0.01246 -0.06670 -0.01653 0.02791 0.19161 30 1PY -0.01921 0.01918 -0.07794 -0.16696 -0.16841 31 1PZ 0.00499 -0.01473 -0.02986 0.00416 0.05563 32 11 C 1S -0.31401 0.27795 -0.15250 -0.18027 0.19338 33 1PX -0.02444 -0.06895 0.06561 0.11171 -0.22108 34 1PY -0.00471 0.03311 0.06334 0.10641 -0.00405 35 1PZ -0.00507 -0.01059 0.03675 0.04610 -0.04612 36 12 H 1S 0.14705 -0.13479 -0.11551 -0.16333 -0.03239 37 13 H 1S 0.12950 0.13165 0.12290 -0.08541 0.21844 38 14 H 1S -0.13681 0.12210 -0.12063 -0.16561 0.14046 39 15 H 1S 0.16304 0.15457 -0.01641 -0.12144 -0.21812 40 16 H 1S -0.13020 0.17301 -0.07902 -0.10101 0.18433 41 17 S 1S -0.20611 -0.03160 0.33922 -0.31855 -0.13039 42 1PX 0.16887 0.03472 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1S 0.81849 28 10 C 1S 1.12111 29 1PX 1.11305 30 1PY 1.07411 31 1PZ 1.07628 32 11 C 1S 1.12098 33 1PX 1.04353 34 1PY 1.14181 35 1PZ 1.01453 36 12 H 1S 0.85071 37 13 H 1S 0.83068 38 14 H 1S 0.84101 39 15 H 1S 0.83486 40 16 H 1S 0.84058 41 17 S 1S 1.85309 42 1PX 0.73960 43 1PY 0.81735 44 1PZ 1.03851 45 1D 0 0.04855 46 1D+1 0.09433 47 1D-1 0.02514 48 1D+2 0.08312 49 1D-2 0.11280 50 18 O 1S 1.87966 51 1PX 1.57570 52 1PY 1.55202 53 1PZ 1.56532 54 19 O 1S 1.88290 55 1PX 1.34887 56 1PY 1.68104 57 1PZ 1.74679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062008 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422856 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909697 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047431 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838369 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269315 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838194 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845601 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818491 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384550 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320848 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850706 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.830683 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841006 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 0.840579 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812493 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572709 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.659602 Mulliken charges: 1 1 C -0.062008 2 C -0.422856 3 C 0.090303 4 C -0.047431 5 C 0.161631 6 C -0.269315 7 H 0.161806 8 H 0.154399 9 H 0.181509 10 C -0.384550 11 C -0.320848 12 H 0.149294 13 H 0.169317 14 H 0.158994 15 H 0.165137 16 H 0.159421 17 S 1.187507 18 O -0.572709 19 O -0.659602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092391 2 C -0.241346 3 C 0.090303 4 C -0.047431 5 C 0.310925 6 C -0.099998 10 C -0.057606 11 C -0.002433 17 S 1.187507 18 O -0.572709 19 O -0.659602 APT charges: 1 1 C 0.005142 2 C -0.587319 3 C 0.227688 4 C -0.057781 5 C 0.368123 6 C -0.387701 7 H 0.210540 8 H 0.172483 9 H 0.174033 10 C -0.514758 11 C -0.411256 12 H 0.105456 13 H 0.204253 14 H 0.206537 15 H 0.186285 16 H 0.174688 17 S 1.476253 18 O -0.777551 19 O -0.775104 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177625 2 C -0.413285 3 C 0.227688 4 C -0.057781 5 C 0.473579 6 C -0.183448 10 C -0.117933 11 C -0.030031 17 S 1.476253 18 O -0.777551 19 O -0.775104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264868455D+02 E-N=-6.304227963025D+02 KE=-3.450288704108D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174856 -0.999029 2 O -1.113966 -0.984344 3 O -1.041030 -0.953598 4 O -1.010465 -0.991924 5 O -0.992851 -0.953047 6 O -0.904349 -0.877157 7 O -0.867331 -0.847393 8 O -0.801769 -0.733987 9 O -0.784294 -0.744229 10 O -0.712849 -0.711307 11 O -0.646212 -0.615958 12 O -0.640480 -0.560244 13 O -0.612982 -0.600421 14 O -0.600750 -0.537655 15 O -0.560658 -0.515118 16 O -0.549656 -0.451266 17 O -0.531213 -0.498858 18 O -0.525232 -0.499923 19 O -0.509948 -0.482498 20 O -0.484391 -0.402299 21 O -0.477744 -0.417372 22 O -0.474128 -0.393865 23 O -0.455969 -0.424270 24 O -0.436567 -0.417051 25 O -0.410826 -0.334182 26 O -0.400246 -0.294450 27 O -0.386285 -0.372266 28 O -0.366338 -0.359594 29 O -0.324347 -0.278140 30 V -0.011763 -0.278022 31 V -0.002843 -0.160251 32 V 0.013843 -0.209516 33 V 0.030733 -0.194077 34 V 0.046162 -0.141403 35 V 0.055584 -0.241853 36 V 0.111772 -0.209995 37 V 0.114562 -0.160628 38 V 0.126667 -0.216766 39 V 0.130980 -0.218811 40 V 0.135331 -0.214662 41 V 0.146385 -0.230464 42 V 0.184453 -0.243433 43 V 0.188382 -0.243539 44 V 0.194562 -0.178989 45 V 0.198108 -0.200293 46 V 0.202617 -0.147600 47 V 0.204973 -0.166129 48 V 0.205812 -0.227464 49 V 0.208989 -0.166507 50 V 0.211252 -0.218999 51 V 0.213821 -0.220638 52 V 0.215892 -0.261278 53 V 0.217665 -0.247170 54 V 0.226260 -0.246476 55 V 0.226790 -0.129243 56 V 0.231190 -0.117567 57 V 0.265750 -0.035419 Total kinetic energy from orbitals=-3.450288704108D+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 --- -0.6209 -0.2291 -0.1784 0.6661 0.9593 1.2913 Low frequencies --- 61.5196 114.7519 173.0968 Diagonal vibrational polarizability: 21.1069487 26.0207141 22.2791029 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 -- 61.5196 114.7519 173.0967 Red. masses -- 3.9445 6.6752 5.4262 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3074 3.4164 5.5003 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.02 -0.03 -0.16 0.10 0.13 0.01 0.06 2 6 0.02 0.02 -0.03 0.02 -0.11 0.15 -0.02 0.03 0.12 3 6 -0.01 0.01 0.05 0.07 -0.02 0.03 -0.01 -0.02 0.09 4 6 0.03 0.02 -0.04 0.02 0.00 0.01 0.01 -0.03 0.10 5 6 -0.01 -0.01 0.09 -0.03 -0.06 0.05 0.03 0.00 0.10 6 6 -0.02 0.06 0.09 -0.09 -0.13 0.07 0.20 0.00 0.03 7 1 -0.11 -0.03 0.34 0.28 0.03 -0.22 0.06 0.02 -0.28 8 1 0.04 0.11 0.00 -0.03 -0.21 0.12 0.20 -0.01 0.03 9 1 0.05 0.03 -0.10 0.04 -0.14 0.22 -0.06 0.03 0.14 10 6 -0.09 -0.01 0.26 0.22 0.05 -0.19 0.06 -0.01 -0.18 11 6 0.10 0.06 -0.30 0.02 0.08 -0.06 0.10 -0.02 -0.21 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 1 0.13 0.07 -0.38 -0.03 0.10 -0.09 0.17 -0.02 -0.30 15 1 -0.13 -0.02 0.36 0.28 0.13 -0.36 0.11 -0.03 -0.30 16 1 0.13 0.08 -0.45 0.06 0.12 -0.08 0.12 -0.03 -0.37 17 16 -0.03 -0.05 -0.04 -0.11 0.03 0.02 -0.10 0.08 0.04 18 8 0.02 -0.10 0.09 0.06 -0.10 0.13 -0.15 0.12 -0.05 19 8 0.00 0.02 -0.10 0.01 0.31 -0.26 -0.10 -0.25 -0.05 4 5 6 A A A Frequencies -- 217.1314 288.5258 300.3965 Red. masses -- 6.8225 8.0465 3.0534 Frc consts -- 0.1895 0.3947 0.1623 IR Inten -- 19.7620 10.7119 2.0119 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.11 -0.08 0.02 0.02 -0.06 0.02 0.03 2 6 0.00 -0.02 -0.06 -0.03 0.04 0.03 0.03 -0.03 -0.04 3 6 -0.01 -0.01 0.04 0.02 0.11 -0.03 0.00 -0.02 -0.01 4 6 -0.04 0.00 0.07 0.18 0.08 -0.10 -0.04 -0.01 0.02 5 6 -0.07 -0.04 0.06 0.14 -0.01 -0.09 -0.01 0.01 0.03 6 6 0.18 -0.04 -0.05 0.07 0.00 -0.06 -0.08 0.02 0.05 7 1 0.13 0.03 -0.12 0.20 0.11 0.26 0.41 0.03 0.10 8 1 0.47 -0.04 -0.23 -0.22 0.03 0.08 -0.15 0.06 0.07 9 1 0.05 -0.02 -0.10 0.08 0.01 0.03 0.05 -0.03 -0.06 10 6 0.06 0.03 -0.05 0.12 0.19 0.07 0.19 0.11 0.08 11 6 -0.03 0.10 -0.08 0.16 -0.06 0.11 0.04 -0.25 -0.04 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 1 -0.09 0.13 -0.13 0.23 -0.10 0.16 0.27 -0.33 0.01 15 1 0.06 0.07 -0.04 0.15 0.35 -0.01 0.16 0.34 0.16 16 1 0.04 0.17 -0.15 0.06 -0.16 0.22 -0.09 -0.42 -0.16 17 16 -0.03 -0.13 -0.05 -0.20 0.03 -0.06 0.02 -0.01 -0.03 18 8 -0.13 -0.05 -0.05 0.23 -0.23 -0.03 -0.12 0.09 -0.07 19 8 -0.11 0.29 0.34 -0.29 -0.11 0.15 0.01 0.05 0.02 7 8 9 A A A Frequencies -- 349.0634 362.3155 394.3631 Red. masses -- 3.9286 4.6307 2.7057 Frc consts -- 0.2820 0.3582 0.2479 IR Inten -- 8.4719 12.1472 5.3242 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.06 -0.16 -0.05 0.00 0.00 -0.07 0.08 0.02 2 6 -0.04 0.00 -0.05 -0.11 0.04 0.08 -0.08 -0.01 -0.04 3 6 -0.07 0.00 -0.03 -0.11 0.16 0.03 -0.06 -0.11 -0.10 4 6 -0.11 0.02 -0.05 -0.02 0.13 0.01 -0.06 -0.12 -0.06 5 6 -0.10 0.04 0.00 -0.05 0.07 -0.03 0.03 -0.05 0.02 6 6 -0.06 -0.02 -0.02 0.17 -0.02 -0.13 0.16 0.03 -0.03 7 1 0.16 0.03 0.05 -0.14 0.17 -0.01 0.37 -0.09 0.20 8 1 0.63 -0.12 -0.34 -0.04 -0.04 0.01 -0.18 0.16 0.06 9 1 -0.14 0.01 0.04 -0.05 0.03 0.05 -0.18 0.04 -0.08 10 6 0.04 0.08 0.02 -0.11 0.16 -0.02 0.12 0.03 0.07 11 6 -0.09 -0.12 -0.03 0.05 -0.11 0.00 -0.13 0.07 -0.02 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 1 0.03 -0.17 0.01 0.29 -0.20 0.01 -0.37 0.13 0.05 15 1 0.04 0.22 0.03 -0.08 0.15 -0.10 0.11 0.33 0.13 16 1 -0.18 -0.23 -0.05 -0.12 -0.32 -0.04 0.03 0.26 -0.04 17 16 0.01 0.09 0.03 0.02 -0.14 0.11 0.00 0.02 0.05 18 8 0.12 -0.04 0.20 0.00 -0.07 -0.02 0.02 -0.01 0.01 19 8 0.00 -0.08 0.00 0.12 0.04 -0.12 0.03 0.00 -0.04 10 11 12 A A A Frequencies -- 445.7069 470.3733 529.7508 Red. masses -- 3.3157 3.8525 3.1601 Frc consts -- 0.3881 0.5022 0.5225 IR Inten -- 15.1679 4.3070 20.8775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 -0.01 0.12 0.12 0.05 0.03 -0.01 0.18 2 6 -0.04 -0.03 -0.06 0.03 0.08 0.09 -0.05 -0.09 0.12 3 6 -0.14 -0.01 0.21 -0.01 -0.11 0.17 -0.03 -0.02 0.05 4 6 -0.08 -0.03 0.21 -0.05 -0.04 -0.05 -0.07 0.04 -0.13 5 6 0.03 0.02 -0.02 0.02 0.04 -0.14 0.00 0.14 0.04 6 6 0.02 -0.04 -0.02 -0.09 0.22 -0.07 0.05 0.02 0.05 7 1 0.24 0.09 -0.48 0.13 -0.08 -0.06 -0.23 -0.08 0.51 8 1 -0.28 0.06 0.05 0.21 0.01 0.03 0.05 -0.03 0.17 9 1 0.02 -0.04 -0.09 -0.01 0.14 -0.06 -0.01 -0.08 0.05 10 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 -0.01 -0.02 -0.01 11 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 -0.10 -0.02 -0.01 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 1 0.08 0.12 -0.53 0.02 0.06 -0.48 -0.09 -0.04 0.06 15 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 0.21 0.04 -0.58 16 1 -0.06 0.01 0.21 -0.18 -0.08 0.47 -0.15 -0.06 0.02 17 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 0.05 -0.03 -0.14 18 8 0.12 -0.03 0.04 0.05 -0.08 -0.13 0.06 0.05 0.03 19 8 0.02 -0.03 0.02 0.01 0.02 -0.03 -0.01 -0.02 0.03 13 14 15 A A A Frequencies -- 560.0042 609.5823 615.3925 Red. masses -- 2.6953 2.2199 1.6003 Frc consts -- 0.4980 0.4860 0.3571 IR Inten -- 8.0562 10.6985 7.2855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.07 0.09 -0.03 0.12 -0.02 0.02 -0.04 2 6 0.15 0.02 0.01 -0.03 -0.12 0.01 0.01 0.06 0.01 3 6 0.16 -0.02 -0.03 -0.05 0.02 -0.03 -0.01 -0.02 0.10 4 6 -0.10 0.06 -0.01 -0.04 0.02 -0.01 -0.03 -0.02 0.10 5 6 -0.11 0.07 -0.03 0.07 0.09 0.00 -0.03 -0.04 -0.03 6 6 0.07 0.03 -0.10 0.00 0.02 0.07 -0.03 0.03 -0.06 7 1 0.00 -0.01 -0.34 0.14 0.09 -0.45 -0.11 -0.05 0.29 8 1 -0.27 -0.02 0.17 0.12 0.02 0.08 -0.09 -0.02 0.00 9 1 0.17 0.01 0.02 -0.05 -0.10 0.01 0.02 0.06 0.00 10 6 0.05 -0.11 0.01 -0.05 0.04 -0.01 0.02 -0.01 0.00 11 6 -0.08 -0.05 -0.03 -0.04 0.01 -0.01 0.00 -0.01 -0.01 12 1 -0.19 0.08 0.00 0.00 0.07 0.11 -0.07 -0.03 -0.02 13 1 0.32 -0.04 -0.26 -0.22 -0.02 0.06 -0.06 0.05 -0.01 14 1 0.08 -0.13 0.07 -0.15 -0.06 0.38 -0.11 -0.10 0.48 15 1 -0.10 -0.37 0.36 -0.23 0.00 0.44 0.17 0.03 -0.39 16 1 -0.18 -0.19 -0.17 0.05 0.07 -0.40 0.15 0.08 -0.60 17 16 -0.01 0.04 -0.01 0.01 0.03 0.01 0.02 0.04 0.00 18 8 0.00 -0.06 0.08 0.03 -0.10 -0.14 0.00 -0.09 -0.03 19 8 -0.03 0.00 0.03 0.02 0.00 0.00 0.02 0.00 0.01 16 17 18 A A A Frequencies -- 629.4944 699.5870 752.8091 Red. masses -- 2.6791 3.4280 4.6442 Frc consts -- 0.6255 0.9885 1.5507 IR Inten -- 58.3099 41.8992 4.2596 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.04 0.02 0.01 0.00 0.00 0.05 2 6 0.04 -0.06 -0.08 -0.13 0.15 0.23 -0.06 0.07 0.15 3 6 0.00 0.02 -0.04 -0.01 -0.02 0.02 0.12 0.04 -0.34 4 6 -0.01 0.03 -0.01 0.09 -0.03 -0.12 -0.11 -0.07 0.35 5 6 -0.03 -0.02 0.04 -0.08 -0.11 0.03 0.02 0.03 -0.02 6 6 0.04 -0.03 0.06 -0.06 0.02 -0.02 -0.05 0.03 -0.02 7 1 -0.19 -0.02 0.32 0.24 0.02 -0.33 -0.10 -0.07 0.41 8 1 -0.11 0.09 0.04 0.31 -0.21 -0.08 0.31 -0.19 -0.05 9 1 0.02 -0.06 -0.02 -0.25 0.12 0.34 -0.19 0.05 0.26 10 6 -0.02 0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 11 6 -0.01 0.00 0.00 0.05 -0.01 0.02 -0.02 0.00 -0.03 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 1 0.17 0.06 -0.47 -0.03 0.01 0.05 0.09 0.07 -0.45 15 1 0.10 0.02 -0.32 -0.12 0.04 0.37 -0.03 0.07 0.06 16 1 -0.17 -0.13 0.46 0.08 0.04 0.14 -0.02 0.00 -0.01 17 16 0.04 0.12 0.02 0.08 0.04 -0.10 0.01 -0.02 -0.03 18 8 -0.12 -0.19 -0.08 -0.09 -0.09 0.00 0.08 -0.03 -0.07 19 8 0.05 0.01 0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 819.6465 841.1118 860.3335 Red. masses -- 2.2645 3.9867 1.9116 Frc consts -- 0.8964 1.6618 0.8337 IR Inten -- 11.3631 4.8999 7.3608 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.07 -0.15 0.00 -0.19 -0.04 0.02 0.06 2 6 0.06 0.13 0.10 -0.04 0.13 0.01 0.09 -0.03 -0.02 3 6 0.02 0.08 0.00 0.07 -0.04 0.06 0.02 0.10 0.03 4 6 -0.07 -0.04 -0.06 -0.06 0.07 -0.04 -0.03 -0.08 -0.01 5 6 0.08 -0.08 0.02 0.08 0.13 0.11 0.01 -0.13 -0.01 6 6 0.11 -0.07 0.01 -0.03 -0.16 0.21 -0.08 0.03 0.03 7 1 -0.16 0.15 -0.08 -0.03 -0.03 -0.04 -0.30 0.22 -0.07 8 1 -0.48 -0.01 0.20 0.31 0.09 -0.41 0.39 -0.10 -0.11 9 1 0.07 0.07 0.23 -0.04 0.11 0.09 0.34 -0.06 -0.12 10 6 -0.02 0.08 0.00 0.09 -0.08 0.03 -0.01 0.11 0.01 11 6 -0.12 -0.04 -0.04 -0.09 0.03 -0.02 -0.06 -0.06 -0.03 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 1 -0.21 -0.01 -0.07 0.11 -0.06 0.05 -0.27 0.02 -0.07 15 1 -0.04 -0.05 0.02 0.10 -0.27 -0.03 -0.01 -0.15 -0.05 16 1 -0.13 -0.03 0.01 -0.24 -0.17 -0.07 0.05 0.08 0.02 17 16 0.00 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 0.01 0.01 18 8 0.00 0.00 0.00 0.08 -0.01 -0.15 0.03 0.02 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 930.1072 947.8030 965.3815 Red. masses -- 1.7852 1.5816 1.5880 Frc consts -- 0.9099 0.8371 0.8720 IR Inten -- 7.6675 4.3798 1.9363 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.03 0.04 -0.02 0.01 -0.14 0.01 0.06 2 6 0.07 0.07 0.00 0.11 0.06 0.02 0.06 0.03 -0.01 3 6 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.01 4 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 5 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 0.02 -0.01 6 6 -0.04 -0.03 0.02 -0.05 -0.01 0.04 0.12 -0.03 -0.05 7 1 0.13 -0.07 0.05 0.42 -0.24 0.13 0.17 -0.10 0.06 8 1 -0.16 -0.06 0.06 -0.14 -0.09 0.12 0.64 -0.18 -0.26 9 1 0.13 0.03 0.03 0.25 0.02 -0.04 0.26 0.00 -0.12 10 6 -0.04 -0.01 -0.02 -0.12 -0.05 -0.05 -0.04 -0.03 -0.02 11 6 0.04 -0.13 -0.01 -0.03 0.06 0.00 -0.01 -0.01 -0.01 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 1 -0.55 0.12 -0.12 0.24 -0.06 0.06 -0.04 0.00 0.01 15 1 -0.03 0.19 0.00 -0.10 0.57 0.03 -0.03 0.22 0.01 16 1 0.42 0.40 0.18 -0.20 -0.18 -0.08 0.00 0.01 0.01 17 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 18 8 -0.02 -0.02 0.00 0.02 0.01 -0.03 -0.03 -0.01 0.03 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1027.2303 1030.3092 1041.7787 Red. masses -- 3.5216 1.3596 1.3570 Frc consts -- 2.1894 0.8503 0.8677 IR Inten -- 105.1027 35.1287 108.4674 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.02 0.07 -0.04 -0.01 0.00 0.01 0.01 0.00 -0.01 3 6 -0.03 -0.01 0.00 -0.02 -0.01 0.05 0.00 0.00 -0.01 4 6 -0.01 -0.05 0.01 0.01 0.00 -0.02 0.01 0.00 -0.05 5 6 0.29 0.11 -0.15 -0.01 0.00 0.00 0.02 0.01 0.01 6 6 -0.07 0.00 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.01 7 1 -0.14 0.06 0.06 -0.24 -0.08 0.60 0.07 0.03 -0.19 8 1 0.09 -0.07 -0.03 -0.02 0.00 0.01 0.01 -0.04 -0.01 9 1 -0.17 0.07 0.10 0.06 0.02 -0.10 -0.03 -0.02 0.08 10 6 0.03 0.03 -0.01 0.06 0.02 -0.15 -0.02 0.00 0.04 11 6 -0.03 0.07 -0.02 -0.01 -0.01 0.05 -0.04 -0.02 0.15 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 1 0.18 -0.06 0.15 0.05 0.04 -0.20 0.19 0.10 -0.62 15 1 -0.01 -0.11 0.05 -0.24 -0.09 0.61 0.07 0.03 -0.19 16 1 -0.20 -0.16 -0.04 0.06 0.04 -0.20 0.15 0.10 -0.63 17 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.18 -0.08 0.15 0.00 0.00 0.00 -0.01 0.00 0.01 19 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1069.4482 1076.7636 1086.2637 Red. masses -- 1.7458 4.2554 1.6084 Frc consts -- 1.1764 2.9069 1.1182 IR Inten -- 36.4401 180.4258 53.6576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.09 -0.03 0.04 -0.02 -0.02 0.03 -0.01 2 6 0.03 -0.08 0.00 0.06 -0.07 -0.02 0.06 -0.05 -0.02 3 6 -0.01 0.00 0.01 0.03 0.03 0.04 0.01 0.02 0.03 4 6 0.00 -0.02 0.01 -0.02 0.03 0.00 -0.01 0.03 0.00 5 6 0.03 0.05 0.14 0.00 -0.04 -0.06 0.01 -0.01 -0.07 6 6 -0.03 0.07 -0.13 0.01 0.03 0.03 0.02 0.03 0.03 7 1 -0.02 -0.01 0.06 0.10 -0.08 0.10 0.05 -0.05 0.08 8 1 -0.05 -0.33 0.00 0.09 0.20 -0.11 0.07 0.27 -0.12 9 1 0.04 -0.21 0.37 -0.23 -0.21 0.65 -0.27 -0.21 0.75 10 6 0.00 0.00 -0.02 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 11 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 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 1 0.05 -0.03 0.10 -0.13 0.02 -0.01 -0.09 0.02 -0.02 15 1 -0.03 0.01 0.05 -0.05 0.19 0.05 -0.03 0.10 0.04 16 1 -0.07 -0.05 0.10 0.06 0.05 0.02 0.05 0.05 -0.01 17 16 -0.01 0.00 0.00 0.17 -0.02 0.05 -0.06 -0.01 -0.02 18 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 19 8 0.01 0.00 0.00 -0.34 0.04 -0.11 0.12 -0.01 0.04 31 32 33 A A A Frequencies -- 1115.4254 1146.6065 1192.4118 Red. masses -- 1.7667 1.1696 1.2257 Frc consts -- 1.2950 0.9060 1.0268 IR Inten -- 89.1245 1.9936 3.3025 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 3 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 4 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 5 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 6 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 7 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 8 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 9 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.22 0.10 -0.12 10 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 11 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 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 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.01 15 1 0.00 0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 16 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 0.04 17 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1198.2812 1230.0015 1262.9239 Red. masses -- 1.9597 2.0917 1.8212 Frc consts -- 1.6579 1.8645 1.7115 IR Inten -- 21.0861 8.1100 42.6330 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 2 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 3 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 4 6 -0.07 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 5 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 6 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 7 1 0.21 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 8 1 0.01 0.03 -0.01 0.00 0.05 -0.02 0.02 0.53 -0.22 9 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 10 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 11 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 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 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -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 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 17 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 18 8 0.00 0.03 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 19 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.2795 1313.6124 1330.6805 Red. masses -- 2.1599 2.4599 1.2073 Frc consts -- 2.1882 2.5010 1.2595 IR Inten -- 13.9231 7.3894 18.6837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 -0.11 -0.02 0.09 -0.08 -0.01 0.01 -0.02 2 6 -0.03 -0.10 0.02 0.10 -0.04 0.09 0.05 -0.02 0.04 3 6 0.10 0.06 0.04 -0.15 -0.10 -0.07 -0.07 0.01 -0.02 4 6 0.03 -0.07 0.00 -0.08 0.17 0.01 0.03 0.01 0.01 5 6 -0.05 0.00 -0.08 0.01 -0.08 -0.04 -0.02 0.01 -0.01 6 6 0.07 0.03 0.16 0.04 0.01 0.09 0.01 0.00 0.01 7 1 -0.09 0.04 -0.04 -0.01 0.00 0.00 0.46 -0.17 0.16 8 1 -0.07 -0.63 0.14 0.00 -0.13 0.00 0.00 0.04 -0.02 9 1 -0.16 0.00 -0.06 0.12 -0.03 0.02 -0.07 0.05 -0.06 10 6 -0.02 -0.02 -0.01 0.02 0.01 0.01 -0.02 0.05 0.00 11 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 0.01 0.01 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 1 -0.16 0.05 -0.03 0.35 -0.13 0.07 -0.39 0.16 -0.08 15 1 -0.02 0.29 0.04 0.00 -0.26 -0.03 -0.01 -0.57 -0.08 16 1 -0.16 -0.20 -0.09 0.39 0.47 0.18 -0.24 -0.33 -0.12 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.1956 1734.3114 1790.8078 Red. masses -- 1.4351 8.5857 9.7849 Frc consts -- 1.5414 15.2153 18.4885 IR Inten -- 48.4848 12.5757 9.0873 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.15 0.55 0.12 0.01 -0.02 0.00 2 6 -0.01 -0.03 0.00 -0.01 -0.05 -0.01 0.05 -0.02 0.02 3 6 0.07 0.09 0.04 0.00 0.02 0.00 -0.37 0.53 -0.08 4 6 -0.01 -0.11 -0.02 0.01 -0.01 0.00 0.24 0.00 0.07 5 6 0.01 0.02 0.01 0.02 0.04 0.00 -0.01 -0.01 -0.01 6 6 0.00 0.00 0.00 -0.17 -0.52 -0.21 0.00 0.01 0.00 7 1 0.47 -0.17 0.16 0.00 -0.01 0.00 -0.10 -0.25 -0.08 8 1 -0.01 -0.04 0.01 0.11 0.02 0.30 0.00 0.02 0.00 9 1 -0.16 0.06 -0.07 0.07 -0.08 0.22 -0.10 0.04 -0.05 10 6 -0.05 0.04 -0.01 0.00 -0.01 0.00 0.29 -0.43 0.06 11 6 -0.07 0.00 -0.02 -0.01 0.00 0.00 -0.20 -0.05 -0.06 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 1 0.51 -0.21 0.10 0.00 0.00 0.00 0.01 -0.12 -0.02 15 1 -0.02 -0.37 -0.06 0.00 0.01 0.00 0.26 0.01 0.10 16 1 0.22 0.34 0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1804.9757 2706.3468 2719.9504 Red. masses -- 9.9167 1.0677 1.0706 Frc consts -- 19.0353 4.6075 4.6664 IR Inten -- 0.7785 56.4959 41.6752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 3 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 6 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.21 -0.05 8 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 9 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 10 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 11 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 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 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -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 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.03 -0.02 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7960 2728.9466 2756.4583 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.1011 70.6767 107.4332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 2 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 7 1 -0.03 -0.11 -0.03 0.17 0.59 0.14 0.00 -0.01 0.00 8 1 0.01 0.00 0.01 -0.02 -0.01 -0.04 0.38 0.22 0.79 9 1 -0.03 -0.09 -0.03 0.08 0.25 0.09 0.03 0.09 0.03 10 6 0.01 0.01 0.01 -0.06 -0.04 -0.03 0.00 0.00 0.00 11 6 -0.03 0.08 0.01 0.00 0.02 0.00 0.00 0.00 0.00 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 1 -0.22 -0.61 -0.16 -0.05 -0.13 -0.04 0.00 0.01 0.00 15 1 -0.13 0.01 -0.05 0.64 -0.05 0.25 0.02 0.00 0.01 16 1 0.56 -0.43 0.07 0.11 -0.08 0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.3574 2781.2634 2789.7600 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.5660 176.4928 145.1153 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.01 0.03 0.01 0.11 0.32 0.09 0.21 0.58 0.16 8 1 -0.16 -0.09 -0.34 -0.01 -0.01 -0.02 0.02 0.01 0.05 9 1 -0.02 -0.06 -0.02 0.00 0.01 0.00 0.01 0.04 0.01 10 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.03 -0.05 0.01 11 6 0.01 0.00 0.00 -0.05 -0.02 -0.02 0.03 0.01 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 1 -0.02 -0.07 -0.02 0.17 0.59 0.15 -0.09 -0.31 -0.08 15 1 -0.03 0.00 -0.01 -0.29 0.00 -0.12 -0.56 0.00 -0.22 16 1 -0.06 0.05 -0.01 0.45 -0.39 0.05 -0.25 0.21 -0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.810251841.480932089.15275 X 0.99940 -0.01031 0.03311 Y 0.01006 0.99992 0.00783 Z -0.03318 -0.00749 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04703 0.04146 Rotational constants (GHZ): 1.66518 0.98005 0.86386 Zero-point vibrational energy 353086.4 (Joules/Mol) 84.38967 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.51 165.10 249.05 312.40 415.12 (Kelvin) 432.20 502.22 521.29 567.40 641.27 676.76 762.19 805.72 877.05 885.41 905.70 1006.55 1083.12 1179.29 1210.17 1237.83 1338.22 1363.68 1388.97 1477.95 1482.38 1498.89 1538.70 1549.22 1562.89 1604.85 1649.71 1715.61 1724.06 1769.70 1817.06 1886.64 1889.99 1914.55 1942.63 2495.28 2576.57 2596.95 3893.82 3913.40 3918.93 3926.34 3965.92 3990.24 4001.61 4013.84 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.393 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.316 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138765D-45 -45.857721 -105.591304 Total V=0 0.100061D+17 16.000264 36.841969 Vib (Bot) 0.221755D-59 -59.654126 -137.358702 Vib (Bot) 1 0.335610D+01 0.525835 1.210780 Vib (Bot) 2 0.178298D+01 0.251147 0.578288 Vib (Bot) 3 0.116305D+01 0.065600 0.151049 Vib (Bot) 4 0.912075D+00 -0.039969 -0.092033 Vib (Bot) 5 0.663326D+00 -0.178273 -0.410488 Vib (Bot) 6 0.632945D+00 -0.198634 -0.457372 Vib (Bot) 7 0.528877D+00 -0.276645 -0.636999 Vib (Bot) 8 0.505105D+00 -0.296618 -0.682988 Vib (Bot) 9 0.453817D+00 -0.343119 -0.790061 Vib (Bot) 10 0.386091D+00 -0.413311 -0.951683 Vib (Bot) 11 0.358484D+00 -0.445530 -1.025872 Vib (Bot) 12 0.301965D+00 -0.520044 -1.197445 Vib (Bot) 13 0.277537D+00 -0.556679 -1.281801 Vib (Bot) 14 0.242537D+00 -0.615222 -1.416601 Vib (Bot) 15 0.238793D+00 -0.621979 -1.432159 Vib (V=0) 0.159903D+03 2.203858 5.074570 Vib (V=0) 1 0.389314D+01 0.590300 1.359217 Vib (V=0) 2 0.235176D+01 0.371394 0.855165 Vib (V=0) 3 0.176597D+01 0.246985 0.568703 Vib (V=0) 4 0.154014D+01 0.187559 0.431870 Vib (V=0) 5 0.133066D+01 0.124068 0.285678 Vib (V=0) 6 0.130661D+01 0.116146 0.267436 Vib (V=0) 7 0.122781D+01 0.089132 0.205234 Vib (V=0) 8 0.121073D+01 0.083046 0.191220 Vib (V=0) 9 0.117524D+01 0.070127 0.161473 Vib (V=0) 10 0.113172D+01 0.053738 0.123736 Vib (V=0) 11 0.111523D+01 0.047365 0.109063 Vib (V=0) 12 0.108411D+01 0.035073 0.080758 Vib (V=0) 13 0.107186D+01 0.030139 0.069398 Vib (V=0) 14 0.105572D+01 0.023549 0.054223 Vib (V=0) 15 0.105410D+01 0.022880 0.052683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730957D+06 5.863892 13.502110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005746 0.000017889 -0.000012801 2 6 -0.000003593 -0.000006611 0.000028489 3 6 -0.000000478 -0.000004705 -0.000006045 4 6 0.000001586 -0.000003764 -0.000004752 5 6 -0.000019026 0.000011586 0.000011812 6 6 0.000010313 -0.000009854 -0.000004571 7 1 0.000001415 0.000001923 -0.000000736 8 1 0.000003248 -0.000002493 0.000002382 9 1 0.000000451 -0.000000573 -0.000002521 10 6 -0.000006266 0.000001835 0.000005023 11 6 0.000006150 0.000001869 -0.000003733 12 1 -0.000001476 -0.000000645 -0.000002708 13 1 -0.000000704 0.000002437 -0.000000765 14 1 -0.000000803 -0.000000898 0.000003321 15 1 0.000000937 0.000001189 -0.000002397 16 1 0.000000249 -0.000000737 0.000001847 17 16 0.000019609 -0.000014901 -0.000003539 18 8 0.000017112 0.000001985 -0.000000993 19 8 -0.000022979 0.000004468 -0.000007313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028489 RMS 0.000008442 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024520 RMS 0.000003864 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= 60.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007202 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82305 -0.00001 0.00000 -0.00008 -0.00008 2.82298 R2 2.53822 0.00000 0.00000 0.00002 0.00002 2.53823 R3 2.04809 0.00000 0.00000 0.00002 0.00002 2.04811 R4 2.84729 0.00000 0.00000 0.00000 0.00000 2.84728 R5 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08746 R6 3.55429 0.00001 0.00000 0.00015 0.00015 3.55444 R7 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R8 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R9 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R10 2.51881 -0.00001 0.00000 0.00000 0.00000 2.51880 R11 2.84938 0.00000 0.00000 -0.00002 -0.00002 2.84936 R12 2.09381 0.00000 0.00000 0.00001 0.00001 2.09383 R13 2.73368 0.00001 0.00000 0.00006 0.00006 2.73373 R14 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R15 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R16 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R19 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 R20 2.75200 -0.00002 0.00000 -0.00005 -0.00005 2.75194 A1 2.02695 0.00000 0.00000 0.00003 0.00003 2.02699 A2 2.06980 0.00000 0.00000 0.00003 0.00003 2.06983 A3 2.18574 0.00000 0.00000 -0.00006 -0.00006 2.18568 A4 1.94056 0.00000 0.00000 0.00007 0.00007 1.94064 A5 1.97855 0.00000 0.00000 0.00005 0.00005 1.97860 A6 1.82084 0.00000 0.00000 -0.00005 -0.00005 1.82079 A7 1.98303 0.00000 0.00000 0.00002 0.00002 1.98305 A8 1.79848 0.00000 0.00000 -0.00009 -0.00009 1.79838 A9 1.92657 0.00000 0.00000 -0.00003 -0.00003 1.92654 A10 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A11 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A12 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A13 1.95362 0.00000 0.00000 0.00002 0.00002 1.95365 A14 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A15 2.13657 0.00000 0.00000 -0.00002 -0.00002 2.13655 A16 1.89156 0.00000 0.00000 0.00008 0.00008 1.89165 A17 1.99797 0.00000 0.00000 -0.00003 -0.00003 1.99794 A18 1.85252 0.00000 0.00000 0.00004 0.00004 1.85256 A19 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A20 1.90246 0.00000 0.00000 -0.00011 -0.00011 1.90235 A21 1.80290 0.00000 0.00000 -0.00003 -0.00003 1.80287 A22 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A23 2.19467 0.00000 0.00000 0.00000 0.00000 2.19467 A24 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A25 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A26 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A27 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A28 2.15402 0.00000 0.00000 0.00000 0.00000 2.15403 A29 2.15697 0.00000 0.00000 -0.00001 -0.00001 2.15696 A30 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 A31 1.68746 0.00000 0.00000 0.00003 0.00003 1.68749 A32 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A33 1.94734 0.00000 0.00000 0.00002 0.00002 1.94737 A34 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 D1 0.88466 0.00000 0.00000 -0.00007 -0.00007 0.88459 D2 -3.13908 0.00000 0.00000 0.00007 0.00007 -3.13901 D3 -1.04247 0.00000 0.00000 0.00003 0.00003 -1.04244 D4 -2.29474 0.00000 0.00000 -0.00016 -0.00016 -2.29490 D5 -0.03529 0.00000 0.00000 -0.00002 -0.00002 -0.03532 D6 2.06131 0.00000 0.00000 -0.00006 -0.00006 2.06125 D7 -0.00165 0.00000 0.00000 -0.00003 -0.00003 -0.00167 D8 3.10904 0.00000 0.00000 -0.00002 -0.00002 3.10901 D9 -3.10259 0.00000 0.00000 0.00007 0.00007 -3.10252 D10 0.00809 0.00000 0.00000 0.00007 0.00007 0.00817 D11 -0.78912 0.00000 0.00000 0.00008 0.00008 -0.78904 D12 2.36460 0.00000 0.00000 0.00008 0.00008 2.36468 D13 -3.04620 0.00000 0.00000 -0.00007 -0.00007 -3.04627 D14 0.10753 0.00000 0.00000 -0.00008 -0.00008 0.10745 D15 1.15232 0.00000 0.00000 0.00001 0.00001 1.15234 D16 -1.97714 0.00000 0.00000 0.00001 0.00001 -1.97713 D17 1.00790 0.00000 0.00000 -0.00010 -0.00010 1.00780 D18 -0.99796 0.00000 0.00000 -0.00013 -0.00013 -0.99809 D19 -1.02079 0.00000 0.00000 -0.00013 -0.00013 -1.02091 D20 -3.02664 0.00000 0.00000 -0.00016 -0.00016 -3.02680 D21 3.13908 0.00000 0.00000 -0.00008 -0.00008 3.13900 D22 1.13322 0.00000 0.00000 -0.00011 -0.00011 1.13311 D23 -0.10878 0.00000 0.00000 0.00000 0.00000 -0.10879 D24 3.02501 0.00000 0.00000 -0.00007 -0.00007 3.02493 D25 3.02034 0.00000 0.00000 0.00000 0.00000 3.02035 D26 -0.12905 0.00000 0.00000 -0.00007 -0.00007 -0.12912 D27 -0.01954 0.00000 0.00000 0.00000 0.00000 -0.01953 D28 3.12998 0.00000 0.00000 -0.00008 -0.00008 3.12989 D29 3.13570 0.00000 0.00000 0.00000 0.00000 3.13570 D30 0.00203 0.00000 0.00000 -0.00009 -0.00009 0.00194 D31 0.94720 0.00000 0.00000 -0.00008 -0.00008 0.94712 D32 -3.07082 0.00000 0.00000 0.00000 0.00000 -3.07082 D33 -1.09412 0.00000 0.00000 -0.00002 -0.00002 -1.09414 D34 -2.18689 0.00000 0.00000 -0.00001 -0.00001 -2.18690 D35 0.07828 0.00000 0.00000 0.00007 0.00007 0.07835 D36 2.05498 0.00000 0.00000 0.00005 0.00005 2.05503 D37 3.13962 0.00000 0.00000 0.00012 0.00012 3.13974 D38 -0.00110 0.00000 0.00000 0.00003 0.00003 -0.00107 D39 -0.01055 0.00000 0.00000 0.00004 0.00004 -0.01050 D40 3.13192 0.00000 0.00000 -0.00005 -0.00005 3.13187 D41 -0.91329 0.00000 0.00000 0.00010 0.00010 -0.91319 D42 2.25702 0.00000 0.00000 0.00010 0.00010 2.25712 D43 3.10949 0.00000 0.00000 0.00005 0.00005 3.10953 D44 -0.00339 0.00000 0.00000 0.00005 0.00005 -0.00335 D45 1.09565 0.00001 0.00000 0.00014 0.00014 1.09579 D46 -2.01723 0.00000 0.00000 0.00014 0.00014 -2.01709 D47 1.10931 0.00000 0.00000 -0.00015 -0.00015 1.10916 D48 -0.92470 0.00000 0.00000 -0.00022 -0.00022 -0.92492 D49 -3.06605 0.00000 0.00000 -0.00017 -0.00017 -3.06622 D50 -0.06847 0.00000 0.00000 0.00019 0.00019 -0.06828 D51 1.86684 0.00000 0.00000 0.00019 0.00019 1.86703 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000301 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-7.272028D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1046 -DE/DX = 0.0 ! ! R6 R(2,17) 1.8808 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3359 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5301 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3329 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5078 -DE/DX = 0.0 ! ! R12 R(5,12) 1.108 -DE/DX = 0.0 ! ! R13 R(5,18) 1.4466 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0799 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0798 -DE/DX = 0.0 ! ! R16 R(10,15) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0814 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,18) 1.697 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1358 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.5908 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2338 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.1861 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.3623 -DE/DX = 0.0 ! ! A6 A(1,2,17) 104.3265 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.6192 -DE/DX = 0.0 ! ! A8 A(3,2,17) 103.0452 -DE/DX = 0.0 ! ! A9 A(9,2,17) 110.3841 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6318 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.5186 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.8457 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9343 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.6478 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.4163 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.3785 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.475 -DE/DX = 0.0 ! ! A18 A(4,5,18) 106.1415 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.9652 -DE/DX = 0.0 ! ! A20 A(6,5,18) 109.0028 -DE/DX = 0.0 ! ! A21 A(12,5,18) 103.2986 -DE/DX = 0.0 ! ! A22 A(1,6,5) 115.1134 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.7454 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.1182 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.6929 -DE/DX = 0.0 ! ! A26 A(3,10,15) 123.4292 -DE/DX = 0.0 ! ! A27 A(7,10,15) 112.8765 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.4164 -DE/DX = 0.0 ! ! A29 A(4,11,16) 123.5851 -DE/DX = 0.0 ! ! A30 A(14,11,16) 112.9984 -DE/DX = 0.0 ! ! A31 A(2,17,18) 96.6843 -DE/DX = 0.0 ! ! A32 A(2,17,19) 106.6462 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.5745 -DE/DX = 0.0 ! ! A34 A(5,18,17) 117.0874 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.6873 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8558 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -59.7291 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -131.4791 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -2.0221 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) 118.1046 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 178.1348 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -177.7654 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.4637 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -45.2134 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 135.4818 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -174.5343 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 6.1609 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 66.0232 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) -113.2816 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 57.7482 -DE/DX = 0.0 ! ! D18 D(1,2,17,19) -57.1788 -DE/DX = 0.0 ! ! D19 D(3,2,17,18) -58.4868 -DE/DX = 0.0 ! ! D20 D(3,2,17,19) -173.4137 -DE/DX = 0.0 ! ! D21 D(9,2,17,18) 179.8558 -DE/DX = 0.0 ! ! D22 D(9,2,17,19) 64.9288 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -6.2329 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) 173.3202 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 173.0528 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) -7.3941 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) -1.1193 -DE/DX = 0.0 ! ! D28 D(2,3,10,15) 179.3344 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) 179.6625 -DE/DX = 0.0 ! ! D30 D(4,3,10,15) 0.1163 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 54.2705 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) -175.9453 -DE/DX = 0.0 ! ! D33 D(3,4,5,18) -62.6885 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) -125.2993 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) 4.4849 -DE/DX = 0.0 ! ! D36 D(11,4,5,18) 117.7417 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) 179.8867 -DE/DX = 0.0 ! ! D38 D(3,4,11,16) -0.0629 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) -0.6043 -DE/DX = 0.0 ! ! D40 D(5,4,11,16) 179.446 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -52.3277 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) 129.3175 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) 178.1604 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) -0.1944 -DE/DX = 0.0 ! ! D45 D(18,5,6,1) 62.7759 -DE/DX = 0.0 ! ! D46 D(18,5,6,13) -115.5789 -DE/DX = 0.0 ! ! D47 D(4,5,18,17) 63.5586 -DE/DX = 0.0 ! ! D48 D(6,5,18,17) -52.9814 -DE/DX = 0.0 ! ! D49 D(12,5,18,17) -175.6715 -DE/DX = 0.0 ! ! D50 D(2,17,18,5) -3.9229 -DE/DX = 0.0 ! ! 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000475,0.00001903,-0.00001159,-0.00001181,-0.00001031,0.00000985,0.000 00457,-0.00000142,-0.00000192,0.00000074,-0.00000325,0.00000249,-0.000 00238,-0.00000045,0.00000057,0.00000252,0.00000627,-0.00000183,-0.0000 0502,-0.00000615,-0.00000187,0.00000373,0.00000148,0.00000064,0.000002 71,0.00000070,-0.00000244,0.00000076,0.00000080,0.00000090,-0.00000332 ,-0.00000094,-0.00000119,0.00000240,-0.00000025,0.00000074,-0.00000185 ,-0.00001961,0.00001490,0.00000354,-0.00001711,-0.00000199,0.00000099, 0.00002298,-0.00000447,0.00000731|||@ IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" 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 Fri Feb 09 09:19:01 2018.