Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6896. 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 02-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\cope tutorial\GAUCHE3 OPT HF_3-21G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq hf/3-21g geom=connectivity gfprint integral=grid=ult rafine pop=full ---------------------------------------------------------------------- 1/10=4,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,24=100,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-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 -0.92426 -0.43788 3.7918 H -1.92234 -0.6666 3.46506 H -0.81298 0.43982 4.39975 C 0.10575 -1.18943 3.46459 H 1.0881 -0.93055 3.81515 C 0.01333 -2.44283 2.62638 H -1.02115 -2.64875 2.37041 H 0.37244 -3.28664 3.20525 C 0.85306 -2.33677 1.33297 H 0.70954 -3.24398 0.75415 H 0.46826 -1.51868 0.72752 C 2.33924 -2.11154 1.52666 H 2.83173 -2.88328 2.09358 C 3.06152 -1.11507 1.05876 H 4.11894 -1.06489 1.23632 H 2.64402 -0.3125 0.48226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0735 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3164 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0747 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5107 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0854 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0845 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5457 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0857 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0881 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5156 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0768 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3167 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0734 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0727 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.2584 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.9744 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.7671 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.7774 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.3156 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.8984 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 110.2775 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 109.2168 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 111.9699 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 107.0899 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 109.4785 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 108.6718 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 108.4796 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 108.9705 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 115.8473 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.5506 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 108.7805 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 107.8287 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 114.1587 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 127.2275 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 118.5948 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 121.131 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 122.9357 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 115.9332 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.6845 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.7926 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.4079 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.2998 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -2.1657 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -119.5887 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) 120.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) 176.7651 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) 59.3421 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) -61.0692 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) -177.3791 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) -61.7539 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) 60.0 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) -54.7581 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) 60.8671 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) -177.379 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) 61.8929 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) 177.5181 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) -60.728 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) 59.2628 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) -122.3605 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) -63.1991 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) 115.1776 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) -178.3767 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) -178.4478 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) 1.4005 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) -0.1347 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) 179.7136 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.924258 -0.437880 3.791796 2 1 0 -1.922336 -0.666603 3.465056 3 1 0 -0.812976 0.439820 4.399751 4 6 0 0.105748 -1.189431 3.464589 5 1 0 1.088103 -0.930553 3.815148 6 6 0 0.013334 -2.442830 2.626377 7 1 0 -1.021149 -2.648752 2.370407 8 1 0 0.372445 -3.286643 3.205249 9 6 0 0.853055 -2.336767 1.332969 10 1 0 0.709540 -3.243980 0.754150 11 1 0 0.468258 -1.518685 0.727516 12 6 0 2.339245 -2.111540 1.526659 13 1 0 2.831734 -2.883283 2.093581 14 6 0 3.061519 -1.115065 1.058758 15 1 0 4.118943 -1.064890 1.236315 16 1 0 2.644020 -0.312501 0.482256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074818 0.000000 3 H 1.073476 1.824419 0.000000 4 C 1.316360 2.094391 2.091182 0.000000 5 H 2.071924 3.042199 2.415323 1.074677 0.000000 6 C 2.501420 2.757750 3.483865 1.510678 2.203472 7 H 2.630150 2.437070 3.701466 2.144003 3.080330 8 H 3.184482 3.492582 4.088837 2.129949 2.536791 9 C 3.579168 3.877891 4.459848 2.533506 2.862499 10 H 4.446435 4.573692 5.401745 3.454304 3.855511 11 H 3.535117 3.732976 4.354608 2.780538 3.203683 12 C 4.310734 4.899622 4.969969 3.097477 2.863087 13 H 4.792849 5.421789 5.444754 3.489957 3.133241 14 C 4.880010 5.552495 5.347113 3.811842 3.395012 15 H 5.688365 6.451586 6.049405 4.591998 3.981760 16 H 4.868406 5.465719 5.278595 4.013245 3.729750 6 7 8 9 10 6 C 0.000000 7 H 1.085394 0.000000 8 H 1.084469 1.745271 0.000000 9 C 1.545731 2.164776 2.153760 0.000000 10 H 2.152157 2.441694 2.474539 1.085663 0.000000 11 H 2.160249 2.488871 3.045327 1.088072 1.742289 12 C 2.594030 3.506102 2.840217 1.515587 2.129584 13 H 2.901939 3.869929 2.728848 2.189151 2.535328 14 C 3.675844 4.554207 4.068697 2.538713 3.186984 15 H 4.548298 5.496847 4.780077 3.506143 4.074916 16 H 4.007002 4.738844 4.628203 2.833534 3.522741 11 12 13 14 15 11 H 0.000000 12 C 2.119127 0.000000 13 H 3.051931 1.076816 0.000000 14 C 2.645304 1.316653 2.061614 0.000000 15 H 3.713799 2.084970 2.387124 1.073400 0.000000 16 H 2.499794 2.102429 3.039823 1.072739 1.819366 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.517259 -0.742176 0.207556 2 1 0 -3.086219 -0.066416 0.819819 3 1 0 -2.927880 -1.725449 0.077494 4 6 0 -1.379524 -0.386809 -0.351084 5 1 0 -0.841966 -1.089631 -0.961007 6 6 0 -0.757412 0.983493 -0.219187 7 1 0 -1.400212 1.633721 0.365701 8 1 0 -0.663868 1.429268 -1.203365 9 6 0 0.643318 0.922457 0.431594 10 1 0 1.016321 1.936126 0.541170 11 1 0 0.548985 0.516553 1.436703 12 6 0 1.679388 0.098388 -0.306291 13 1 0 1.874166 0.432594 -1.311229 14 6 0 2.358937 -0.928873 0.159029 15 1 0 3.091615 -1.429167 -0.445188 16 1 0 2.224363 -1.316476 1.150202 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9470475 1.8905684 1.6306934 Standard basis: 3-21G (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 3 bf 1 - 1 -4.756929506383 -1.402509580237 0.392223533127 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C1 Shell 2 SP 2 bf 2 - 5 -4.756929506383 -1.402509580237 0.392223533127 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.756929506383 -1.402509580237 0.392223533127 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H2 Shell 4 S 2 bf 10 - 10 -5.832108876377 -0.125508604762 1.549232739230 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H2 Shell 5 S 1 bf 11 - 11 -5.832108876377 -0.125508604762 1.549232739230 0.1831915800D+00 0.1000000000D+01 Atom H3 Shell 6 S 2 bf 12 - 12 -5.532890830685 -3.260625355400 0.146442424831 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H3 Shell 7 S 1 bf 13 - 13 -5.532890830685 -3.260625355400 0.146442424831 0.1831915800D+00 0.1000000000D+01 Atom C4 Shell 8 S 3 bf 14 - 14 -2.606922192849 -0.730963650509 -0.663452923628 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C4 Shell 9 SP 2 bf 15 - 18 -2.606922192849 -0.730963650509 -0.663452923628 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C4 Shell 10 SP 1 bf 19 - 22 -2.606922192849 -0.730963650509 -0.663452923628 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H5 Shell 11 S 2 bf 23 - 23 -1.591085393234 -2.059103425049 -1.816039399776 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H5 Shell 12 S 1 bf 24 - 24 -1.591085393234 -2.059103425049 -1.816039399776 0.1831915800D+00 0.1000000000D+01 Atom C6 Shell 13 S 3 bf 25 - 25 -1.431301457161 1.858532899726 -0.414202568679 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C6 Shell 14 SP 2 bf 26 - 29 -1.431301457161 1.858532899726 -0.414202568679 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C6 Shell 15 SP 1 bf 30 - 33 -1.431301457161 1.858532899726 -0.414202568679 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H7 Shell 16 S 2 bf 34 - 34 -2.646016760104 3.087284837998 0.691074259510 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H7 Shell 17 S 1 bf 35 - 35 -2.646016760104 3.087284837998 0.691074259510 0.1831915800D+00 0.1000000000D+01 Atom H8 Shell 18 S 2 bf 36 - 36 -1.254528446035 2.700925294966 -2.274030605657 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H8 Shell 19 S 1 bf 37 - 37 -1.254528446035 2.700925294966 -2.274030605657 0.1831915800D+00 0.1000000000D+01 Atom C9 Shell 20 S 3 bf 38 - 38 1.215695337734 1.743190316520 0.815593644979 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C9 Shell 21 SP 2 bf 39 - 42 1.215695337734 1.743190316520 0.815593644979 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C9 Shell 22 SP 1 bf 43 - 46 1.215695337734 1.743190316520 0.815593644979 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H10 Shell 23 S 2 bf 47 - 47 1.920568433422 3.658747972285 1.022662256358 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H10 Shell 24 S 1 bf 48 - 48 1.920568433422 3.658747972285 1.022662256358 0.1831915800D+00 0.1000000000D+01 Atom H11 Shell 25 S 2 bf 49 - 49 1.037431679106 0.976144070370 2.714974659732 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H11 Shell 26 S 1 bf 50 - 50 1.037431679106 0.976144070370 2.714974659732 0.1831915800D+00 0.1000000000D+01 Atom C12 Shell 27 S 3 bf 51 - 51 3.173583677621 0.185926608442 -0.578805691411 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C12 Shell 28 SP 2 bf 52 - 55 3.173583677621 0.185926608442 -0.578805691411 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C12 Shell 29 SP 1 bf 56 - 59 3.173583677621 0.185926608442 -0.578805691411 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H13 Shell 30 S 2 bf 60 - 60 3.541660790785 0.817483718866 -2.477863593757 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H13 Shell 31 S 1 bf 61 - 61 3.541660790785 0.817483718866 -2.477863593757 0.1831915800D+00 0.1000000000D+01 Atom C14 Shell 32 S 3 bf 62 - 62 4.457745336071 -1.755315906961 0.300521333168 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C14 Shell 33 SP 2 bf 63 - 66 4.457745336071 -1.755315906961 0.300521333168 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C14 Shell 34 SP 1 bf 67 - 70 4.457745336071 -1.755315906961 0.300521333168 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H15 Shell 35 S 2 bf 71 - 71 5.842305796875 -2.700734142370 -0.841282646096 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H15 Shell 36 S 1 bf 72 - 72 5.842305796875 -2.700734142370 -0.841282646096 0.1831915800D+00 0.1000000000D+01 Atom H16 Shell 37 S 2 bf 73 - 73 4.203436436045 -2.487778488797 2.173565940287 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H16 Shell 38 S 1 bf 74 - 74 4.203436436045 -2.487778488797 2.173565940287 0.1831915800D+00 0.1000000000D+01 There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7402247657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. 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(RHF) = -231.691195175 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698670. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-02 4.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-05 7.83D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-07 4.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.12D-10 4.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-12 2.81D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. 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) 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) (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 -- -11.17402 -11.16924 -11.16907 -11.16855 -11.15932 Alpha occ. eigenvalues -- -11.15432 -1.09790 -1.04978 -0.97896 -0.86676 Alpha occ. eigenvalues -- -0.76847 -0.74472 -0.65408 -0.63323 -0.60278 Alpha occ. eigenvalues -- -0.59760 -0.55162 -0.52081 -0.50827 -0.47204 Alpha occ. eigenvalues -- -0.46333 -0.36925 -0.35392 Alpha virt. eigenvalues -- 0.18703 0.19301 0.29016 0.29876 0.30575 Alpha virt. eigenvalues -- 0.31178 0.33205 0.35820 0.36367 0.37454 Alpha virt. eigenvalues -- 0.38085 0.38909 0.44216 0.49807 0.53241 Alpha virt. eigenvalues -- 0.60148 0.60632 0.85334 0.88203 0.94725 Alpha virt. eigenvalues -- 0.94986 0.96738 1.01241 1.02938 1.04189 Alpha virt. eigenvalues -- 1.08420 1.10503 1.11728 1.12112 1.14162 Alpha virt. eigenvalues -- 1.17257 1.19825 1.29279 1.31656 1.34798 Alpha virt. eigenvalues -- 1.35074 1.38270 1.39746 1.40894 1.43237 Alpha virt. eigenvalues -- 1.44633 1.50729 1.59296 1.64557 1.64786 Alpha virt. eigenvalues -- 1.74459 1.76353 2.00899 2.08375 2.29951 Alpha virt. eigenvalues -- 2.50053 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.17402 -11.16924 -11.16907 -11.16855 -11.15932 1 1 C 1S -0.00207 -0.00950 -0.00382 0.00320 0.00039 2 2S -0.00066 -0.00187 0.00221 -0.00323 0.00008 3 2PX 0.00011 -0.00059 0.00111 -0.00165 0.00000 4 2PY -0.00002 -0.00049 0.00044 -0.00077 -0.00001 5 2PZ 0.00002 0.00001 -0.00024 0.00083 0.00001 6 3S 0.00498 0.00375 -0.01846 0.02395 -0.00080 7 3PX 0.00200 0.00277 -0.00828 0.01074 -0.00036 8 3PY 0.00047 -0.00185 -0.00637 0.00646 -0.00034 9 3PZ -0.00138 -0.00200 0.00146 -0.00462 0.00007 10 2 H 1S -0.00008 0.00029 0.00120 -0.00126 0.00005 11 2S 0.00007 0.00069 0.00129 -0.00038 0.00003 12 3 H 1S -0.00014 -0.00049 0.00020 -0.00061 0.00000 13 2S -0.00012 0.00029 -0.00180 0.00209 -0.00015 14 4 C 1S 0.00051 -0.02284 -0.59461 0.78760 -0.00175 15 2S 0.00043 -0.00348 -0.06129 0.07753 -0.00004 16 2PX -0.00082 0.00034 -0.00040 -0.00071 0.00010 17 2PY -0.00031 -0.00019 -0.00090 0.00012 -0.00007 18 2PZ 0.00002 0.00000 -0.00076 0.00022 -0.00011 19 3S -0.00501 0.01910 0.05427 -0.05841 -0.00013 20 3PX 0.00348 0.00775 -0.00334 0.00866 -0.00105 21 3PY 0.00231 0.01591 0.00775 -0.00152 0.00041 22 3PZ -0.00082 0.00161 0.00628 -0.00519 0.00079 23 5 H 1S -0.00085 -0.00078 0.00091 -0.00161 -0.00006 24 2S 0.00279 0.00243 -0.00592 0.00805 0.00110 25 6 C 1S -0.03341 0.96059 0.16830 0.15450 0.00048 26 2S -0.00469 0.10241 0.01690 0.01434 -0.00005 27 2PX -0.00078 0.00015 0.00045 0.00053 -0.00012 28 2PY 0.00045 -0.00026 0.00005 0.00006 -0.00003 29 2PZ 0.00015 -0.00009 0.00037 -0.00004 0.00005 30 3S 0.00513 -0.09734 -0.00950 0.00672 0.00012 31 3PX 0.00289 -0.00472 0.01536 -0.00176 0.00081 32 3PY 0.00101 0.00768 0.00624 -0.00511 -0.00030 33 3PZ 0.00017 -0.00213 0.00204 0.00278 -0.00022 34 7 H 1S -0.00030 0.00107 0.00019 -0.00130 0.00007 35 2S 0.00081 0.01394 0.00391 0.00107 0.00038 36 8 H 1S -0.00016 0.00133 -0.00036 -0.00134 -0.00020 37 2S -0.00178 0.01429 0.00099 0.00470 0.00032 38 9 C 1S -0.01769 -0.22874 0.77032 0.57441 0.01247 39 2S -0.00328 -0.02633 0.08262 0.05886 0.00075 40 2PX -0.00015 -0.00063 -0.00080 0.00058 -0.00045 41 2PY 0.00038 0.00006 -0.00058 0.00080 0.00050 42 2PZ -0.00019 -0.00020 -0.00049 0.00012 0.00012 43 3S 0.01661 0.04208 -0.07433 -0.04719 -0.00049 44 3PX 0.01006 -0.01097 -0.00024 -0.00498 0.00061 45 3PY -0.00959 -0.00168 0.00473 -0.00106 0.00027 46 3PZ -0.00117 -0.00532 0.00630 0.00001 -0.00146 47 10 H 1S -0.00096 -0.00114 0.00079 0.00039 -0.00003 48 2S 0.00256 -0.00317 0.00985 0.01098 0.00023 49 11 H 1S -0.00126 -0.00169 0.00109 -0.00046 -0.00009 50 2S -0.00183 -0.00317 0.01075 0.00951 0.00095 51 12 C 1S 0.98640 0.02832 0.01935 0.01498 -0.00544 52 2S 0.09877 0.00227 0.00016 0.00052 -0.00464 53 2PX -0.00030 0.00079 0.00022 0.00036 -0.00139 54 2PY -0.00037 -0.00059 -0.00017 -0.00019 0.00219 55 2PZ 0.00066 0.00028 -0.00009 -0.00027 -0.00117 56 3S -0.08018 -0.00642 0.01429 0.00817 0.02705 57 3PX 0.00077 0.00176 -0.01251 -0.00636 0.00835 58 3PY 0.00546 0.00065 0.00924 0.00588 -0.01279 59 3PZ -0.01108 -0.00364 0.00605 0.00462 0.00619 60 13 H 1S -0.00157 -0.00010 -0.00091 -0.00035 -0.00091 61 2S 0.01000 -0.00171 0.00175 0.00119 0.00158 62 14 C 1S 0.00514 0.00249 -0.01082 -0.00586 0.98668 63 2S -0.00380 0.00017 -0.00189 -0.00100 0.09664 64 2PX 0.00134 -0.00031 0.00042 0.00017 -0.00005 65 2PY -0.00182 -0.00004 -0.00043 -0.00031 0.00017 66 2PZ 0.00054 0.00001 0.00006 0.00001 -0.00017 67 3S 0.02919 0.00230 0.00545 0.00284 -0.07225 68 3PX -0.01073 -0.00057 -0.00001 0.00016 0.00441 69 3PY 0.01252 0.00123 0.00238 0.00108 -0.00701 70 3PZ -0.00083 0.00054 -0.00381 -0.00230 0.00354 71 15 H 1S -0.00054 0.00004 -0.00056 -0.00035 -0.00137 72 2S 0.00278 0.00016 -0.00015 -0.00014 0.01269 73 16 H 1S -0.00175 -0.00018 0.00032 0.00028 -0.00148 74 2S -0.00107 -0.00006 0.00095 0.00034 0.01229 6 7 8 9 10 O O O O O Eigenvalues -- -11.15432 -1.09790 -1.04978 -0.97896 -0.86676 1 1 C 1S 0.98672 -0.06382 0.10414 0.11057 0.08636 2 2S 0.09665 0.07240 -0.11474 -0.11930 -0.09004 3 2PX 0.00022 0.04611 -0.06376 -0.04695 0.00520 4 2PY 0.00003 0.01991 -0.02375 -0.00730 0.02185 5 2PZ -0.00011 -0.02013 0.03031 0.02658 0.00192 6 3S -0.07200 0.11437 -0.21904 -0.26574 -0.24751 7 3PX -0.00779 -0.00210 -0.00671 -0.01006 -0.00036 8 3PY -0.00220 0.00025 0.00209 0.00675 0.01181 9 3PZ 0.00390 0.00364 0.00601 0.01117 0.00102 10 2 H 1S -0.00144 0.02801 -0.04821 -0.05547 -0.05503 11 2S 0.01233 -0.00009 -0.00498 -0.00984 -0.01620 12 3 H 1S -0.00140 0.02509 -0.04537 -0.05975 -0.07007 13 2S 0.01257 -0.00401 0.00200 -0.00788 -0.02585 14 4 C 1S -0.00561 -0.09954 0.11788 0.06347 -0.02306 15 2S -0.00465 0.11039 -0.12763 -0.06524 0.02295 16 2PX 0.00243 -0.01088 0.05641 0.09516 0.08645 17 2PY 0.00059 0.02487 0.00335 0.06720 0.09401 18 2PZ -0.00125 0.02059 -0.02926 -0.02728 -0.03095 19 3S 0.02657 0.19839 -0.25259 -0.16809 0.05515 20 3PX -0.01412 -0.01455 0.01397 0.00982 0.01783 21 3PY -0.00449 -0.00873 -0.00699 -0.00439 0.02089 22 3PZ 0.00689 0.00355 -0.00886 -0.00932 -0.00953 23 5 H 1S -0.00091 0.04615 -0.05196 -0.03149 0.01638 24 2S 0.00135 -0.00287 -0.00523 -0.00568 0.00426 25 6 C 1S 0.00919 -0.11612 0.05361 -0.09736 -0.11701 26 2S 0.00012 0.11186 -0.04748 0.08911 0.10094 27 2PX 0.00056 0.01581 0.04156 0.05070 -0.07253 28 2PY 0.00056 -0.02862 0.03033 0.02662 -0.00407 29 2PZ -0.00014 0.00928 0.00479 0.01337 -0.04210 30 3S 0.00087 0.29080 -0.15650 0.29352 0.42415 31 3PX 0.00026 0.00034 -0.01315 0.00727 -0.00969 32 3PY -0.00167 -0.01275 0.00709 -0.00354 -0.01191 33 3PZ -0.00046 0.00003 0.00063 0.00240 -0.01731 34 7 H 1S -0.00015 0.05242 -0.02977 0.05088 0.07962 35 2S 0.00062 -0.00401 -0.00762 0.00340 0.02341 36 8 H 1S -0.00006 0.05331 -0.02279 0.05583 0.08546 37 2S 0.00036 -0.00665 0.00696 0.00655 0.02176 38 9 C 1S -0.00106 -0.11525 -0.04705 -0.10261 0.11416 39 2S 0.00008 0.11227 0.04063 0.09399 -0.09821 40 2PX -0.00008 -0.00977 0.05054 -0.04657 -0.08643 41 2PY -0.00004 -0.01935 -0.02056 0.02556 -0.00166 42 2PZ 0.00013 -0.02374 -0.00542 -0.00749 -0.02874 43 3S -0.00102 0.28162 0.14086 0.30648 -0.41597 44 3PX -0.00001 0.00918 -0.00663 -0.00119 -0.02142 45 3PY 0.00063 0.00448 -0.00406 0.00212 0.00481 46 3PZ -0.00022 -0.00684 -0.01120 -0.00921 -0.00095 47 10 H 1S -0.00002 0.05056 0.02314 0.05978 -0.08601 48 2S 0.00000 -0.01288 -0.00002 0.00913 -0.02561 49 11 H 1S 0.00011 0.05508 0.02295 0.05075 -0.07589 50 2S 0.00030 -0.00285 0.00239 0.00099 -0.01881 51 12 C 1S 0.00224 -0.09964 -0.12221 0.05528 0.02771 52 2S -0.00020 0.11008 0.13221 -0.05756 -0.02817 53 2PX 0.00020 -0.00996 0.03226 -0.08092 0.08055 54 2PY 0.00006 -0.00902 -0.04741 0.09117 -0.10197 55 2PZ 0.00000 0.02871 0.03121 -0.00513 -0.01837 56 3S 0.00123 0.20054 0.26617 -0.14433 -0.06908 57 3PX -0.00084 0.00712 0.00705 -0.00086 0.01363 58 3PY -0.00035 -0.01389 -0.00724 0.00550 -0.02905 59 3PZ 0.00046 0.00477 0.00906 -0.00680 -0.00220 60 13 H 1S -0.00004 0.04540 0.05725 -0.02563 -0.01982 61 2S 0.00014 0.00195 0.00222 -0.00311 -0.00165 62 14 C 1S -0.00037 -0.06490 -0.10918 0.10708 -0.08455 63 2S 0.00000 0.07312 0.12079 -0.11507 0.08833 64 2PX 0.00000 -0.03038 -0.04027 0.02136 0.01406 65 2PY -0.00005 0.04220 0.06088 -0.03836 -0.01392 66 2PZ 0.00003 -0.01479 -0.02534 0.02510 -0.01361 67 3S -0.00044 0.11800 0.23103 -0.26517 0.24225 68 3PX 0.00047 -0.00001 -0.00021 0.00086 0.00701 69 3PY -0.00005 -0.00213 0.00578 -0.01055 -0.00625 70 3PZ -0.00018 0.00048 -0.00721 0.01513 -0.00974 71 15 H 1S -0.00003 0.02598 0.04890 -0.05886 0.06978 72 2S -0.00013 -0.00383 -0.00170 -0.00804 0.02537 73 16 H 1S 0.00006 0.02806 0.05000 -0.05412 0.05570 74 2S 0.00014 0.00062 0.00410 -0.00968 0.01672 11 12 13 14 15 O O O O O Eigenvalues -- -0.76847 -0.74472 -0.65408 -0.63323 -0.60278 1 1 C 1S 0.06948 0.06071 0.01213 0.01665 0.00333 2 2S -0.06946 -0.06065 -0.00927 -0.01057 -0.00312 3 2PX 0.08529 0.10801 0.05647 0.16771 0.04839 4 2PY 0.00235 -0.00853 0.16760 0.11196 -0.17000 5 2PZ -0.05328 -0.06329 0.03948 -0.05506 -0.09877 6 3S -0.23487 -0.20922 -0.06042 -0.09146 -0.01210 7 3PX 0.03496 0.05283 0.02830 0.09614 0.03755 8 3PY -0.00764 -0.01422 0.10793 0.06957 -0.12281 9 3PZ -0.02608 -0.03230 0.03291 -0.02885 -0.07349 10 2 H 1S -0.09395 -0.10302 0.05034 -0.04455 -0.12542 11 2S -0.05045 -0.05998 0.03798 -0.03477 -0.09651 12 3 H 1S -0.06999 -0.06419 -0.11986 -0.11590 0.09475 13 2S -0.03783 -0.03704 -0.08898 -0.09102 0.07632 14 4 C 1S -0.08552 -0.08432 -0.01056 -0.02962 0.00897 15 2S 0.08572 0.08601 0.01282 0.03387 -0.00806 16 2PX 0.07120 0.05218 -0.05789 -0.13589 -0.03853 17 2PY -0.03046 -0.07197 0.13797 -0.00980 -0.13646 18 2PZ -0.06114 -0.04371 0.10829 0.08999 -0.03565 19 3S 0.29208 0.29021 0.02725 0.09368 -0.03583 20 3PX 0.03799 0.03730 -0.04276 -0.07524 -0.01521 21 3PY -0.01547 -0.03256 0.09353 0.01373 -0.09347 22 3PZ -0.03303 -0.02552 0.07671 0.05743 -0.03114 23 5 H 1S 0.11641 0.11944 -0.09850 -0.04452 0.04783 24 2S 0.05409 0.06333 -0.07072 -0.03581 0.03432 25 6 C 1S 0.02719 0.05258 0.00172 0.02079 -0.01426 26 2S -0.02386 -0.04668 0.00067 -0.01574 0.00928 27 2PX -0.01175 0.02892 -0.12715 -0.05026 -0.03316 28 2PY -0.09415 -0.09567 -0.07493 0.03504 0.15911 29 2PZ -0.05977 0.02965 0.10426 0.11567 0.05947 30 3S -0.10123 -0.21471 -0.01219 -0.09605 0.07206 31 3PX 0.00398 0.01892 -0.08453 -0.03533 -0.03261 32 3PY -0.04965 -0.05062 -0.04537 0.03689 0.11690 33 3PZ -0.03450 0.01748 0.08118 0.09134 0.04941 34 7 H 1S -0.06500 -0.07188 0.05707 0.05813 0.10723 35 2S -0.03738 -0.03897 0.04129 0.04446 0.08225 36 8 H 1S -0.00868 -0.07298 -0.08941 -0.07697 0.01506 37 2S -0.00073 -0.04272 -0.06772 -0.05463 0.01248 38 9 C 1S 0.03540 -0.05120 0.01115 -0.01526 0.01116 39 2S -0.02960 0.04568 -0.00772 0.01039 -0.00955 40 2PX 0.06222 -0.00171 0.01720 -0.00908 -0.05088 41 2PY -0.06098 -0.01350 -0.12084 0.14769 0.06198 42 2PZ -0.07305 0.09466 0.09783 0.05839 0.11381 43 3S -0.14023 0.21058 -0.04871 0.07778 -0.04191 44 3PX 0.02831 0.00217 0.00360 0.00092 -0.03887 45 3PY -0.02486 -0.01380 -0.08452 0.10550 0.05111 46 3PZ -0.03887 0.05729 0.07886 0.04048 0.08619 47 10 H 1S -0.04602 0.03261 -0.07070 0.10378 0.02580 48 2S -0.02778 0.01289 -0.05210 0.07980 0.02332 49 11 H 1S -0.05229 0.08947 0.07780 0.00827 0.04788 50 2S -0.02841 0.04691 0.05389 0.00359 0.03913 51 12 C 1S -0.09012 0.07602 -0.03014 0.01291 -0.01083 52 2S 0.09033 -0.07725 0.03358 -0.01610 0.01672 53 2PX -0.01774 -0.03522 0.01708 0.07918 0.13977 54 2PY 0.05034 -0.02136 -0.08226 0.04373 -0.17787 55 2PZ -0.07567 0.11185 0.11317 -0.15244 0.07127 56 3S 0.30770 -0.26333 0.09426 -0.03939 0.02239 57 3PX -0.01867 -0.01305 0.00175 0.05536 0.08027 58 3PY 0.03061 -0.02217 -0.04394 0.03260 -0.10815 59 3PZ -0.04091 0.06266 0.07797 -0.10923 0.05625 60 13 H 1S 0.11464 -0.12578 -0.05308 0.09353 -0.05416 61 2S 0.05791 -0.06970 -0.04608 0.06957 -0.04478 62 14 C 1S 0.07792 -0.04878 0.01958 -0.00389 0.00207 63 2S -0.07917 0.04783 -0.01429 0.00086 0.00623 64 2PX -0.04989 0.02571 -0.12535 0.13799 -0.11296 65 2PY 0.08404 -0.07742 0.12964 -0.05738 0.19026 66 2PZ -0.06084 0.08584 0.02458 -0.13860 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0.05804 -0.20011 36 8 H 1S -0.42971 0.11614 0.37306 0.09667 0.02076 37 2S -0.28850 0.14774 -0.00937 -0.14291 0.16108 38 9 C 1S 0.02069 0.00054 0.00678 0.01957 0.01186 39 2S -0.03439 0.16490 -0.14723 -0.31457 -0.03585 40 2PX 0.01033 -0.16768 -0.17029 -0.07130 -0.02056 41 2PY 0.27425 0.10749 -0.23927 -0.01932 0.06518 42 2PZ -0.14538 0.08296 0.07754 0.07305 0.08258 43 3S -1.10174 -0.64910 0.39109 -0.33831 -0.72171 44 3PX -0.38318 0.09748 0.50097 -0.33601 -0.40635 45 3PY -0.79322 0.35168 0.91893 0.78821 0.21515 46 3PZ 1.26506 -0.51525 -0.85408 -0.15310 -0.16327 47 10 H 1S 0.42040 -0.21552 -0.19005 -0.08234 0.06579 48 2S 0.09880 0.18028 -0.40067 -0.27904 0.01676 49 11 H 1S -0.37472 0.16747 0.42200 0.21831 0.04966 50 2S -0.28044 0.24061 0.16433 -0.01749 0.18028 51 12 C 1S -0.00525 -0.00492 0.00507 0.00790 0.00542 52 2S 0.29451 0.78331 -0.06855 -0.29925 -0.34309 53 2PX 0.09039 0.11830 -0.00916 0.16205 0.25258 54 2PY -0.09302 0.02114 0.03206 -0.04354 -0.12472 55 2PZ -0.18428 -0.35042 -0.07609 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0.23211 25 6 C 1S -0.01204 -0.01649 -0.05546 0.09450 26 2S 0.75243 0.00157 -1.38656 1.49748 27 2PX 0.01968 0.00397 -0.17033 -0.07385 28 2PY -0.09610 -0.09486 -0.00119 -0.04042 29 2PZ 0.01598 -0.02009 -0.03618 -0.01415 30 3S -0.84252 0.54161 3.53736 -4.39158 31 3PX -0.05230 -0.46660 -0.54058 -0.68918 32 3PY 0.25132 -0.36110 -0.64439 0.42536 33 3PZ 0.21727 -0.01694 0.08842 -0.26057 34 7 H 1S -0.05736 -0.02608 -0.28388 0.30106 35 2S 0.10791 -0.14337 -0.44384 0.37566 36 8 H 1S -0.00559 -0.09953 -0.22851 0.35410 37 2S 0.29529 0.16359 -0.33237 0.35343 38 9 C 1S 0.00557 0.02274 -0.02342 -0.10938 39 2S 0.96196 -0.12227 -0.86781 -1.74156 40 2PX 0.00601 0.01506 0.19215 -0.03111 41 2PY 0.05401 0.12521 0.06846 0.00714 42 2PZ -0.05214 0.07136 0.05748 0.00996 43 3S -1.72915 -0.61026 1.91176 5.19371 44 3PX -0.28288 -0.64078 0.63239 -0.33082 45 3PY -0.28645 0.31399 -0.60415 -0.39968 46 3PZ 0.14910 -0.17086 -0.21610 -0.55745 47 10 H 1S 0.13146 0.09033 -0.12317 -0.38313 48 2S 0.46787 -0.01709 -0.01481 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-0.00017 0.00145 0.00212 0.00280 58 3PY -0.00003 0.00009 0.00115 0.00025 0.00783 59 3PZ 0.00000 0.00058 0.00014 0.00369 0.00965 60 13 H 1S 0.00000 0.00011 0.00000 -0.00001 -0.00004 61 2S 0.00011 0.00154 0.00016 -0.00091 -0.00132 62 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 65 2PY 0.00000 0.00000 0.00000 0.00000 -0.00003 66 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 3S 0.00000 -0.00001 0.00006 -0.00037 -0.00059 68 3PX 0.00000 0.00005 0.00006 -0.00052 -0.00051 69 3PY 0.00000 0.00001 0.00010 -0.00046 -0.00179 70 3PZ 0.00000 0.00001 0.00000 -0.00003 -0.00023 71 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00001 0.00003 73 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00001 -0.00006 -0.00008 41 42 43 44 45 41 2PY 0.28308 42 2PZ 0.00000 0.27925 43 3S 0.00000 0.00000 0.95731 44 3PX 0.00000 0.00000 0.00000 0.15439 45 3PY 0.12647 0.00000 0.00000 0.00000 0.21082 46 3PZ 0.00000 0.12643 0.00000 0.00000 0.00000 47 10 H 1S 0.05364 0.00041 0.06031 0.01076 0.07968 48 2S 0.03899 0.00038 0.01880 0.01187 0.08655 49 11 H 1S 0.00891 0.05169 0.05956 0.00083 0.01567 50 2S 0.00582 0.03824 0.01357 0.00069 0.01565 51 12 C 1S -0.00012 -0.00010 0.00068 0.00040 0.00025 52 2S 0.00210 0.00179 0.00532 0.00342 0.00343 53 2PX 0.00749 0.00610 0.01662 0.00187 0.01040 54 2PY 0.00168 0.00334 0.00821 0.00963 -0.00223 55 2PZ 0.00346 0.00093 0.00720 0.00679 0.00344 56 3S 0.01084 0.01075 -0.03684 0.01819 0.01420 57 3PX 0.01001 0.00773 0.00544 -0.00707 0.01275 58 3PY -0.00206 0.00325 -0.00739 0.01137 -0.01494 59 3PZ 0.00571 -0.00444 0.00782 0.01242 0.00622 60 13 H 1S -0.00001 -0.00006 -0.00202 -0.00164 -0.00007 61 2S -0.00022 -0.00275 -0.01009 -0.00456 0.00000 62 14 C 1S 0.00000 0.00000 0.00005 0.00008 0.00011 63 2S -0.00001 0.00000 -0.00046 -0.00063 -0.00103 64 2PX -0.00003 0.00000 -0.00069 -0.00059 -0.00244 65 2PY -0.00001 0.00000 -0.00124 -0.00178 -0.00104 66 2PZ 0.00000 0.00000 -0.00005 0.00003 0.00011 67 3S -0.00085 -0.00002 -0.00701 -0.00337 -0.00650 68 3PX -0.00217 -0.00022 -0.00396 -0.00173 -0.01180 69 3PY -0.00019 -0.00013 -0.00825 -0.00717 -0.00059 70 3PZ -0.00011 0.00009 -0.00051 -0.00069 -0.00009 71 15 H 1S 0.00000 0.00000 0.00002 0.00004 0.00004 72 2S 0.00004 0.00000 0.00065 0.00068 0.00093 73 16 H 1S 0.00000 0.00000 -0.00016 -0.00009 -0.00017 74 2S -0.00009 0.00004 -0.00117 -0.00021 0.00011 46 47 48 49 50 46 3PZ 0.21147 47 10 H 1S -0.00025 0.18163 48 2S 0.00012 0.09379 0.13715 49 11 H 1S 0.07648 -0.00021 -0.00526 0.18079 50 2S 0.08641 -0.00495 -0.01320 0.09258 0.13674 51 12 C 1S -0.00087 0.00000 0.00021 0.00000 0.00010 52 2S 0.00457 -0.00001 -0.00115 -0.00001 -0.00101 53 2PX 0.00901 -0.00002 -0.00049 -0.00004 -0.00150 54 2PY 0.00420 -0.00007 -0.00301 -0.00001 -0.00018 55 2PZ -0.00359 -0.00001 -0.00079 -0.00008 -0.00321 56 3S 0.02121 -0.00241 -0.01133 -0.00303 -0.01152 57 3PX 0.01182 -0.00065 -0.00007 -0.00214 -0.00615 58 3PY 0.00362 -0.00558 -0.01774 -0.00017 0.00013 59 3PZ -0.02265 -0.00102 -0.00442 -0.00542 -0.01956 60 13 H 1S -0.00420 0.00000 -0.00011 0.00000 0.00016 61 2S -0.01593 -0.00018 -0.00022 0.00013 0.00232 62 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 63 2S 0.00003 0.00000 0.00002 0.00000 -0.00012 64 2PX -0.00004 0.00000 0.00011 0.00000 -0.00018 65 2PY 0.00000 0.00000 -0.00009 0.00000 -0.00016 66 2PZ -0.00008 0.00000 -0.00001 0.00000 0.00008 67 3S 0.00005 0.00002 0.00064 -0.00023 -0.00083 68 3PX -0.00085 0.00013 0.00197 0.00004 0.00090 69 3PY -0.00039 -0.00017 -0.00208 0.00007 0.00051 70 3PZ 0.00082 -0.00001 -0.00011 0.00010 0.00137 71 15 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 72 2S 0.00004 0.00000 -0.00006 0.00000 0.00004 73 16 H 1S 0.00002 0.00000 0.00001 0.00000 0.00016 74 2S 0.00047 0.00000 0.00004 0.00014 0.00201 51 52 53 54 55 51 12 C 1S 2.03821 52 2S 0.01928 0.11961 53 2PX 0.00000 0.00000 0.25886 54 2PY 0.00000 0.00000 0.00000 0.28401 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.28649 56 3S -0.07095 0.17449 0.00000 0.00000 0.00000 57 3PX 0.00000 0.00000 0.11506 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 0.11077 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.13337 60 13 H 1S -0.00124 0.01155 0.00194 0.00621 0.05455 61 2S 0.00048 0.00561 0.00133 0.00389 0.03561 62 14 C 1S 0.00000 -0.00027 -0.00046 -0.00109 -0.00025 63 2S -0.00029 0.00396 0.00464 0.01123 0.00268 64 2PX -0.00050 0.00497 -0.00104 0.02714 0.00060 65 2PY -0.00110 0.01126 0.02670 0.01000 0.01166 66 2PZ -0.00021 0.00214 0.00023 0.01104 0.00024 67 3S 0.00241 0.00843 0.00895 0.02143 0.00485 68 3PX 0.00069 0.00370 0.00714 0.02528 -0.00360 69 3PY 0.00062 0.00998 0.02562 -0.00037 0.00884 70 3PZ -0.00044 0.00254 -0.00333 0.00943 -0.00255 71 15 H 1S 0.00000 -0.00003 -0.00008 -0.00010 0.00000 72 2S 0.00029 -0.00182 -0.00210 -0.00296 0.00006 73 16 H 1S 0.00000 -0.00002 -0.00002 -0.00008 -0.00007 74 2S 0.00014 -0.00140 -0.00041 -0.00247 -0.00240 56 57 58 59 60 56 3S 0.67430 57 3PX 0.00000 0.21785 58 3PY 0.00000 0.00000 0.18474 59 3PZ 0.00000 0.00000 0.00000 0.23758 60 13 H 1S 0.05984 0.00330 0.00813 0.08016 0.18633 61 2S 0.03478 0.00373 0.00723 0.08034 0.08713 62 14 C 1S 0.00161 0.00045 0.00048 -0.00022 0.00000 63 2S 0.01194 0.00358 0.01132 0.00436 -0.00004 64 2PX 0.01328 0.00762 0.02639 -0.00191 -0.00002 65 2PY 0.02818 0.02506 0.00005 0.01199 -0.00010 66 2PZ 0.00505 -0.00336 0.00971 -0.00370 -0.00009 67 3S -0.03690 0.00340 0.01395 0.00623 -0.00280 68 3PX 0.00930 0.03748 0.04276 -0.00965 0.00025 69 3PY 0.02202 0.04273 0.00774 0.01507 -0.00164 70 3PZ 0.00636 -0.01038 0.01460 -0.01985 -0.00539 71 15 H 1S -0.00358 -0.00370 -0.00341 -0.00020 0.00000 72 2S -0.01547 -0.00944 -0.01010 -0.00029 -0.00042 73 16 H 1S -0.00271 0.00005 -0.00268 -0.00540 0.00000 74 2S -0.00998 0.00006 -0.00821 -0.01631 0.00016 61 62 63 64 65 61 2S 0.11092 62 14 C 1S 0.00024 2.03584 63 2S -0.00176 0.01840 0.12056 64 2PX -0.00038 0.00000 0.00000 0.26237 65 2PY -0.00234 0.00000 0.00000 0.00000 0.28256 66 2PZ -0.00232 0.00000 0.00000 0.00000 0.00000 67 3S -0.00974 -0.06649 0.17078 0.00000 0.00000 68 3PX 0.00077 0.00000 0.00000 0.11978 0.00000 69 3PY -0.00455 0.00000 0.00000 0.00000 0.10605 70 3PZ -0.01484 0.00000 0.00000 0.00000 0.00000 71 15 H 1S -0.00056 -0.00129 0.01205 0.02930 0.01365 72 2S -0.00149 0.00074 0.00649 0.01953 0.00967 73 16 H 1S 0.00014 -0.00130 0.01207 0.00101 0.00814 74 2S 0.00209 0.00058 0.00686 0.00049 0.00572 66 67 68 69 70 66 2PZ 0.28584 67 3S 0.00000 0.62597 68 3PX 0.00000 0.00000 0.22370 69 3PY 0.00000 0.00000 0.00000 0.17173 70 3PZ 0.12957 0.00000 0.00000 0.00000 0.22411 71 15 H 1S 0.01993 0.06362 0.03749 0.01433 0.03251 72 2S 0.01192 0.04655 0.03601 0.01401 0.03035 73 16 H 1S 0.05369 0.06336 0.00260 0.00736 0.07466 74 2S 0.03421 0.04602 0.00256 0.00704 0.07212 71 72 73 74 71 15 H 1S 0.18615 72 2S 0.08665 0.10782 73 16 H 1S -0.00018 -0.00448 0.18570 74 2S -0.00459 -0.01272 0.08604 0.10649 Gross orbital populations: 1 1 1 C 1S 1.98720 2 2S 0.39599 3 2PX 0.57301 4 2PY 0.55329 5 2PZ 0.47545 6 3S 0.94863 7 3PX 0.38789 8 3PY 0.54006 9 3PZ 0.55935 10 2 H 1S 0.47749 11 2S 0.32090 12 3 H 1S 0.47807 13 2S 0.31330 14 4 C 1S 1.98802 15 2S 0.39502 16 2PX 0.57697 17 2PY 0.54894 18 2PZ 0.46633 19 3S 0.90992 20 3PX 0.37580 21 3PY 0.40802 22 3PZ 0.53352 23 5 H 1S 0.47813 24 2S 0.28896 25 6 C 1S 1.98935 26 2S 0.34570 27 2PX 0.53118 28 2PY 0.53846 29 2PZ 0.54785 30 3S 1.13765 31 3PX 0.39963 32 3PY 0.42690 33 3PZ 0.54528 34 7 H 1S 0.47210 35 2S 0.30703 36 8 H 1S 0.47145 37 2S 0.30960 38 9 C 1S 1.98934 39 2S 0.34593 40 2PX 0.52605 41 2PY 0.54867 42 2PZ 0.53994 43 3S 1.12964 44 3PX 0.35266 45 3PY 0.51489 46 3PZ 0.50259 47 10 H 1S 0.47092 48 2S 0.30499 49 11 H 1S 0.47044 50 2S 0.30844 51 12 C 1S 1.98799 52 2S 0.39479 53 2PX 0.49552 54 2PY 0.54244 55 2PZ 0.55156 56 3S 0.90941 57 3PX 0.43159 58 3PY 0.39184 59 3PZ 0.50111 60 13 H 1S 0.47976 61 2S 0.30505 62 14 C 1S 1.98721 63 2S 0.39666 64 2PX 0.50473 65 2PY 0.54292 66 2PZ 0.55397 67 3S 0.95158 68 3PX 0.51627 69 3PY 0.42854 70 3PZ 0.53990 71 15 H 1S 0.47808 72 2S 0.31113 73 16 H 1S 0.47764 74 2S 0.31338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196127 0.399952 0.396644 0.543853 -0.039511 -0.080690 2 H 0.399952 0.472470 -0.021958 -0.054816 0.002207 -0.001928 3 H 0.396644 -0.021958 0.467684 -0.051593 -0.001983 0.002665 4 C 0.543853 -0.054816 -0.051593 5.284875 0.396569 0.268506 5 H -0.039511 0.002207 -0.001983 0.396569 0.443109 -0.038435 6 C -0.080690 -0.001928 0.002665 0.268506 -0.038435 5.447837 7 H 0.001882 0.002324 0.000055 -0.048763 0.002042 0.394600 8 H 0.000723 0.000079 -0.000068 -0.049231 -0.000180 0.383665 9 C 0.000930 0.000016 -0.000069 -0.090749 -0.001492 0.247818 10 H -0.000036 -0.000001 0.000001 0.004193 0.000011 -0.045626 11 H 0.000825 0.000043 -0.000009 -0.000254 0.000230 -0.042172 12 C 0.000139 -0.000001 0.000001 -0.000398 0.003575 -0.075084 13 H 0.000000 0.000000 0.000000 0.000079 0.000081 0.000401 14 C 0.000030 0.000000 0.000000 0.000247 0.000833 0.000492 15 H 0.000000 0.000000 0.000000 0.000002 0.000018 -0.000057 16 H 0.000002 0.000000 0.000000 0.000026 0.000016 -0.000002 7 8 9 10 11 12 1 C 0.001882 0.000723 0.000930 -0.000036 0.000825 0.000139 2 H 0.002324 0.000079 0.000016 -0.000001 0.000043 -0.000001 3 H 0.000055 -0.000068 -0.000069 0.000001 -0.000009 0.000001 4 C -0.048763 -0.049231 -0.090749 0.004193 -0.000254 -0.000398 5 H 0.002042 -0.000180 -0.001492 0.000011 0.000230 0.003575 6 C 0.394600 0.383665 0.247818 -0.045626 -0.042172 -0.075084 7 H 0.488766 -0.024009 -0.037575 -0.001706 -0.001486 0.003083 8 H -0.024009 0.516576 -0.049719 -0.001159 0.003336 -0.000783 9 C -0.037575 -0.049719 5.450069 0.386140 0.386570 0.270097 10 H -0.001706 -0.001159 0.386140 0.506353 -0.023622 -0.048568 11 H -0.001486 0.003336 0.386570 -0.023622 0.502686 -0.053799 12 C 0.003083 -0.000783 0.270097 -0.048568 -0.053799 5.265701 13 H -0.000040 0.001755 -0.043689 -0.000505 0.002616 0.397446 14 C -0.000038 0.000060 -0.069726 0.000444 0.001558 0.549665 15 H 0.000000 0.000001 0.002472 -0.000064 0.000047 -0.052925 16 H 0.000000 0.000003 -0.001374 0.000048 0.002312 -0.051911 13 14 15 16 1 C 0.000000 0.000030 0.000000 0.000002 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000079 0.000247 0.000002 0.000026 5 H 0.000081 0.000833 0.000018 0.000016 6 C 0.000401 0.000492 -0.000057 -0.000002 7 H -0.000040 -0.000038 0.000000 0.000000 8 H 0.001755 0.000060 0.000001 0.000003 9 C -0.043689 -0.069726 0.002472 -0.001374 10 H -0.000505 0.000444 -0.000064 0.000048 11 H 0.002616 0.001558 0.000047 0.002312 12 C 0.397446 0.549665 -0.052925 -0.051911 13 H 0.471497 -0.044746 -0.002471 0.002395 14 C -0.044746 5.188887 0.396879 0.397187 15 H -0.002471 0.396879 0.467273 -0.021962 16 H 0.002395 0.397187 -0.021962 0.464280 Mulliken charges: 1 1 C -0.420868 2 H 0.201613 3 H 0.208630 4 C -0.202548 5 H 0.232911 6 C -0.461990 7 H 0.220864 8 H 0.218952 9 C -0.449719 10 H 0.224095 11 H 0.221118 12 C -0.206237 13 H 0.215183 14 C -0.421771 15 H 0.210785 16 H 0.208980 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010625 4 C 0.030363 6 C -0.022173 9 C -0.004506 12 C 0.008946 14 C -0.002006 APT charges: 1 1 C -0.944896 2 H 0.495156 3 H 0.589034 4 C -0.456066 5 H 0.340625 6 C -0.927900 7 H 0.476564 8 H 0.420118 9 C -0.834158 10 H 0.498245 11 H 0.358251 12 C -0.581836 13 H 0.446461 14 C -0.909876 15 H 0.644082 16 H 0.386196 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.139294 4 C -0.115441 6 C -0.031219 9 C 0.022338 12 C -0.135375 14 C 0.120402 Electronic spatial extent (au): = 784.1807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1253 Y= 0.3149 Z= -0.0656 Tot= 0.3452 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9716 YY= -37.7751 ZZ= -38.7547 XY= -0.9742 XZ= -1.8825 YZ= 0.0860 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1378 YY= 1.0587 ZZ= 0.0791 XY= -0.9742 XZ= -1.8825 YZ= 0.0860 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8212 YYY= 0.1999 ZZZ= -0.1675 XYY= -0.5800 XXY= -6.4016 XXZ= 2.4051 XZZ= 3.4830 YZZ= 0.4594 YYZ= -0.2093 XYZ= -2.1034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -786.7210 YYYY= -214.3586 ZZZZ= -90.9809 XXXY= -12.6500 XXXZ= -28.9852 YYYX= 3.5674 YYYZ= 1.9040 ZZZX= -2.2298 ZZZY= -2.3622 XXYY= -151.4704 XXZZ= -145.8263 YYZZ= -51.0668 XXYZ= 1.5004 YYXZ= 1.0355 ZZXY= -3.9856 N-N= 2.167402247657D+02 E-N=-9.716729010639D+02 KE= 2.312661707099D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.174022 15.873195 2 O -11.169242 15.882587 3 O -11.169071 15.877411 4 O -11.168547 15.873708 5 O -11.159319 15.869324 6 O -11.154323 15.869258 7 O -1.097895 1.393534 8 O -1.049784 1.534926 9 O -0.978959 1.495094 10 O -0.866763 1.416760 11 O -0.768468 1.212639 12 O -0.744721 1.173901 13 O -0.654080 0.982666 14 O -0.633226 1.041712 15 O -0.602785 1.140699 16 O -0.597600 1.065160 17 O -0.551623 1.123494 18 O -0.520810 1.189293 19 O -0.508270 1.169497 20 O -0.472038 1.171578 21 O -0.463335 1.185055 22 O -0.369252 1.024261 23 O -0.353922 1.067335 24 V 0.187026 1.169818 25 V 0.193015 1.141845 26 V 0.290155 0.953316 27 V 0.298756 0.869430 28 V 0.305751 0.952340 29 V 0.311778 0.891939 30 V 0.332052 1.041501 31 V 0.358202 1.001064 32 V 0.363671 1.014589 33 V 0.374541 1.171389 34 V 0.380852 1.220236 35 V 0.389089 1.272649 36 V 0.442158 1.569390 37 V 0.498073 1.449548 38 V 0.532411 1.529096 39 V 0.601480 1.342772 40 V 0.606320 1.386167 41 V 0.853340 1.986589 42 V 0.882025 2.119254 43 V 0.947253 1.997824 44 V 0.949855 2.055054 45 V 0.967379 2.478394 46 V 1.012408 2.737746 47 V 1.029383 2.835166 48 V 1.041886 2.722359 49 V 1.084197 2.760866 50 V 1.105027 2.746083 51 V 1.117283 2.704128 52 V 1.121115 2.542136 53 V 1.141622 2.539855 54 V 1.172570 2.686907 55 V 1.198246 2.905198 56 V 1.292794 3.216183 57 V 1.316562 3.132637 58 V 1.347978 3.159937 59 V 1.350743 3.167892 60 V 1.382697 3.097273 61 V 1.397459 3.211326 62 V 1.408943 3.339242 63 V 1.432366 3.159198 64 V 1.446325 3.202860 65 V 1.507288 2.736674 66 V 1.592962 2.649965 67 V 1.645572 2.909056 68 V 1.647857 2.769603 69 V 1.744588 2.863365 70 V 1.763529 3.051201 71 V 2.008989 3.398245 72 V 2.083752 3.384080 73 V 2.299506 3.404570 74 V 2.500533 3.446654 Total kinetic energy from orbitals= 2.312661707099D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.079 -4.546 49.158 -7.950 -4.324 41.274 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000358995 0.000766892 -0.000511475 2 1 0.000047939 -0.000127398 0.000122824 3 1 -0.000038518 0.000171954 -0.000197449 4 6 -0.003365492 -0.001953825 0.001604301 5 1 0.000670681 0.000212589 -0.001274864 6 6 0.005867022 0.001631627 0.003721499 7 1 0.001217795 0.001360301 -0.000875251 8 1 0.001090812 -0.001630336 0.001538057 9 6 -0.000160740 0.011610471 -0.015148464 10 1 0.001127692 -0.001925241 0.000474952 11 1 -0.002046365 -0.001466095 0.001846482 12 6 -0.001538700 -0.008319884 0.007821482 13 1 0.001265753 -0.000480597 0.001072961 14 6 -0.002474122 -0.000117261 0.000237740 15 1 0.000091311 -0.000030327 0.000052573 16 1 -0.002114061 0.000297130 -0.000485368 ------------------------------------------------------------------- Cartesian Forces: Max 0.015148464 RMS 0.003559515 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013014193 RMS 0.002606701 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00199 0.00243 0.00345 0.02359 0.02437 Eigenvalues --- 0.03692 0.03721 0.04342 0.04968 0.05103 Eigenvalues --- 0.05236 0.05242 0.05409 0.08940 0.10033 Eigenvalues --- 0.12594 0.12760 0.12968 0.13672 0.14062 Eigenvalues --- 0.14307 0.15810 0.16050 0.18648 0.20020 Eigenvalues --- 0.22753 0.23799 0.29935 0.31203 0.32986 Eigenvalues --- 0.36046 0.36578 0.37156 0.37650 0.38843 Eigenvalues --- 0.39400 0.39611 0.39732 0.39928 0.40174 Eigenvalues --- 0.73806 0.74209 RFO step: Lambda=-2.71178773D-03 EMin= 1.99026630D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06725269 RMS(Int)= 0.00191439 Iteration 2 RMS(Cart)= 0.00289430 RMS(Int)= 0.00026978 Iteration 3 RMS(Cart)= 0.00000411 RMS(Int)= 0.00026977 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03111 -0.00005 0.00000 -0.00001 -0.00001 2.03110 R2 2.02858 0.00002 0.00000 -0.00001 -0.00001 2.02857 R3 2.48756 0.00003 0.00000 -0.00014 -0.00014 2.48742 R4 2.03085 0.00025 0.00000 0.00059 0.00059 2.03144 R5 2.85477 -0.00106 0.00000 -0.00396 -0.00396 2.85080 R6 2.05110 -0.00121 0.00000 -0.00193 -0.00193 2.04917 R7 2.04935 0.00245 0.00000 0.00527 0.00527 2.05462 R8 2.92101 0.00025 0.00000 0.01110 0.01110 2.93211 R9 2.05161 0.00121 0.00000 0.00235 0.00235 2.05396 R10 2.05616 -0.00141 0.00000 -0.00857 -0.00857 2.04758 R11 2.86404 -0.00485 0.00000 -0.01292 -0.01292 2.85113 R12 2.03489 0.00149 0.00000 0.00113 0.00113 2.03602 R13 2.48811 -0.00228 0.00000 -0.00087 -0.00087 2.48724 R14 2.02843 0.00010 0.00000 0.00008 0.00008 2.02852 R15 2.02718 0.00131 0.00000 0.00320 0.00320 2.03038 A1 2.02909 -0.00001 0.00000 0.00007 0.00007 2.02916 A2 2.12885 -0.00013 0.00000 -0.00041 -0.00041 2.12844 A3 2.12524 0.00015 0.00000 0.00034 0.00034 2.12558 A4 2.09051 0.00020 0.00000 0.00193 0.00177 2.09228 A5 2.16972 0.00098 0.00000 0.00312 0.00297 2.17268 A6 2.02281 -0.00116 0.00000 -0.00452 -0.00468 2.01813 A7 1.92471 -0.00064 0.00000 -0.01017 -0.01020 1.91451 A8 1.90619 0.00007 0.00000 0.00970 0.00971 1.91590 A9 1.95424 0.00089 0.00000 -0.00234 -0.00238 1.95187 A10 1.86907 0.00071 0.00000 0.00752 0.00755 1.87662 A11 1.91076 -0.00112 0.00000 -0.00320 -0.00326 1.90750 A12 1.89668 0.00010 0.00000 -0.00087 -0.00087 1.89581 A13 1.89333 0.00395 0.00000 0.00026 -0.00061 1.89272 A14 1.90189 0.00147 0.00000 0.00556 0.00626 1.90816 A15 2.02192 -0.01301 0.00000 -0.06901 -0.06940 1.95252 A16 1.85966 -0.00097 0.00000 0.02398 0.02357 1.88323 A17 1.89858 0.00238 0.00000 0.00358 0.00223 1.90081 A18 1.88197 0.00699 0.00000 0.04300 0.04287 1.92483 A19 1.99244 0.00534 0.00000 0.01982 0.01971 2.01216 A20 2.22054 -0.00913 0.00000 -0.03839 -0.03849 2.18205 A21 2.06987 0.00380 0.00000 0.01921 0.01911 2.08898 A22 2.11413 0.00112 0.00000 0.01250 0.01250 2.12664 A23 2.14563 -0.00234 0.00000 -0.02018 -0.02019 2.12545 A24 2.02342 0.00122 0.00000 0.00769 0.00769 2.03110 D1 -3.13609 -0.00033 0.00000 -0.01073 -0.01076 3.13634 D2 -0.01383 0.00061 0.00000 0.02366 0.02369 0.00986 D3 0.00712 -0.00026 0.00000 -0.01335 -0.01339 -0.00627 D4 3.12937 0.00069 0.00000 0.02103 0.02107 -3.13275 D5 -0.03780 0.00025 0.00000 0.00864 0.00864 -0.02916 D6 -2.08722 -0.00029 0.00000 -0.00035 -0.00032 -2.08754 D7 2.09440 -0.00103 0.00000 -0.00428 -0.00424 2.09015 D8 3.08513 0.00117 0.00000 0.04188 0.04183 3.12696 D9 1.03572 0.00064 0.00000 0.03289 0.03287 1.06859 D10 -1.06586 -0.00010 0.00000 0.02896 0.02895 -1.03691 D11 -3.09585 -0.00069 0.00000 0.04708 0.04733 -3.04852 D12 -1.07781 0.00109 0.00000 0.07862 0.07849 -0.99932 D13 1.04720 0.00227 0.00000 0.09094 0.09079 1.13799 D14 -0.95571 -0.00169 0.00000 0.03028 0.03054 -0.92516 D15 1.06233 0.00009 0.00000 0.06182 0.06170 1.12404 D16 -3.09585 0.00127 0.00000 0.07414 0.07401 -3.02184 D17 1.08023 -0.00140 0.00000 0.03702 0.03728 1.11751 D18 3.09827 0.00038 0.00000 0.06856 0.06844 -3.11647 D19 -1.05990 0.00155 0.00000 0.08088 0.08074 -0.97916 D20 1.03433 -0.00024 0.00000 0.00898 0.00951 1.04384 D21 -2.13559 0.00019 0.00000 0.03692 0.03743 -2.09817 D22 -1.10303 0.00192 0.00000 0.05489 0.05493 -1.04810 D23 2.01023 0.00235 0.00000 0.08283 0.08285 2.09308 D24 -3.11326 -0.00184 0.00000 0.00221 0.00168 -3.11158 D25 0.00000 -0.00141 0.00000 0.03015 0.02960 0.02960 D26 -3.11450 -0.00024 0.00000 -0.02326 -0.02327 -3.13777 D27 0.02444 -0.00014 0.00000 -0.02228 -0.02229 0.00215 D28 -0.00235 0.00022 0.00000 0.00573 0.00574 0.00339 D29 3.13659 0.00031 0.00000 0.00671 0.00673 -3.13987 Item Value Threshold Converged? Maximum Force 0.013014 0.000450 NO RMS Force 0.002607 0.000300 NO Maximum Displacement 0.202040 0.001800 NO RMS Displacement 0.067500 0.001200 NO Predicted change in Energy=-1.449076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917528 -0.440977 3.780280 2 1 0 -1.920007 -0.724071 3.515480 3 1 0 -0.813856 0.463972 4.348313 4 6 0 0.125794 -1.162836 3.429548 5 1 0 1.114451 -0.845826 3.708234 6 6 0 0.051630 -2.436104 2.623879 7 1 0 -0.984587 -2.672970 2.409379 8 1 0 0.463327 -3.260775 3.200558 9 6 0 0.837945 -2.322305 1.291122 10 1 0 0.670521 -3.228384 0.714620 11 1 0 0.453339 -1.487059 0.717983 12 6 0 2.319430 -2.158285 1.524860 13 1 0 2.791958 -2.962081 2.064725 14 6 0 3.038417 -1.131652 1.123057 15 1 0 4.092746 -1.068863 1.314710 16 1 0 2.601645 -0.311366 0.583833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074814 0.000000 3 H 1.073472 1.824452 0.000000 4 C 1.316288 2.094087 2.091310 0.000000 5 H 2.073170 3.043011 2.417362 1.074990 0.000000 6 C 2.501413 2.759232 3.483272 1.508580 2.198727 7 H 2.620240 2.428307 3.691750 2.134056 3.071065 8 H 3.192820 3.494899 4.101497 2.137220 2.552190 9 C 3.580083 3.886955 4.454010 2.534638 2.845852 10 H 4.437321 4.563687 5.388933 3.454569 3.851673 11 H 3.514432 3.747120 4.311798 2.750453 3.128873 12 C 4.302785 4.898200 4.966447 3.070959 2.818092 13 H 4.802019 5.414425 5.473071 3.494060 3.161279 14 C 4.815327 5.520487 5.271461 3.715406 3.235194 15 H 5.619264 6.412135 5.968842 4.496452 3.827394 16 H 4.755908 5.404648 5.141800 3.866902 3.501325 6 7 8 9 10 6 C 0.000000 7 H 1.084372 0.000000 8 H 1.087260 1.751552 0.000000 9 C 1.551606 2.166815 2.160326 0.000000 10 H 2.157777 2.433121 2.494768 1.086906 0.000000 11 H 2.166679 2.516910 3.051122 1.083535 1.754820 12 C 2.535338 3.458873 2.732867 1.508752 2.126148 13 H 2.845822 3.803244 2.608037 2.196803 2.528675 14 C 3.588169 4.496093 3.934496 2.507584 3.189050 15 H 4.462498 5.436063 4.640429 3.487894 4.090876 16 H 3.896008 4.665925 4.485384 2.766726 3.500763 11 12 13 14 15 11 H 0.000000 12 C 2.141002 0.000000 13 H 3.075475 1.077416 0.000000 14 C 2.640649 1.316193 2.073150 0.000000 15 H 3.711638 2.091807 2.416371 1.073445 0.000000 16 H 2.452646 2.091958 3.042294 1.074431 1.825203 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.519729 -0.703212 0.193774 2 1 0 -3.114048 0.019515 0.722618 3 1 0 -2.931205 -1.691704 0.116877 4 6 0 -1.352937 -0.395046 -0.331815 5 1 0 -0.783896 -1.145672 -0.849847 6 6 0 -0.713137 0.968751 -0.251007 7 1 0 -1.371822 1.650795 0.275123 8 1 0 -0.563902 1.364942 -1.252453 9 6 0 0.658715 0.920640 0.472311 10 1 0 1.024459 1.938051 0.583989 11 1 0 0.527078 0.503358 1.463570 12 6 0 1.674698 0.118133 -0.302347 13 1 0 1.889716 0.481804 -1.293476 14 6 0 2.288678 -0.956637 0.145158 15 1 0 3.007157 -1.487614 -0.449934 16 1 0 2.098736 -1.349246 1.127086 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9527442 1.9371101 1.6662453 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7527431174 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\cope tutorial\GAUCHE3 OPT HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.002645 0.003039 0.006155 Ang= 0.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723027. 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(RHF) = -231.692604675 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0018 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 -0.000008183 0.000050482 -0.000024356 2 1 -0.000001164 -0.000012010 0.000027264 3 1 0.000002195 0.000013959 -0.000017793 4 6 -0.000286965 -0.000078503 0.000202461 5 1 0.000012572 0.000080804 -0.000136544 6 6 -0.000418446 0.000105625 0.000200577 7 1 0.000026846 -0.000169997 -0.000008469 8 1 0.000062522 0.000175651 0.000109136 9 6 0.000291048 -0.000265810 -0.000089887 10 1 -0.000305569 0.000043303 -0.000054089 11 1 0.000017114 0.000128074 0.000104934 12 6 0.000395295 -0.000311493 -0.000352889 13 1 0.000039207 -0.000028965 -0.000143486 14 6 0.000153440 0.000245411 0.000188541 15 1 0.000000708 0.000026953 0.000026202 16 1 0.000019380 -0.000003483 -0.000031602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418446 RMS 0.000162949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000623417 RMS 0.000163583 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.41D-03 DEPred=-1.45D-03 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 5.0454D-01 7.8650D-01 Trust test= 9.73D-01 RLast= 2.62D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00242 0.00347 0.02360 0.02434 Eigenvalues --- 0.03690 0.03720 0.04378 0.04991 0.05138 Eigenvalues --- 0.05236 0.05243 0.05409 0.08925 0.09989 Eigenvalues --- 0.12594 0.12762 0.12974 0.13665 0.14076 Eigenvalues --- 0.14304 0.15805 0.16025 0.18578 0.20020 Eigenvalues --- 0.23015 0.23859 0.29938 0.31668 0.33079 Eigenvalues --- 0.36045 0.36574 0.37164 0.37649 0.38839 Eigenvalues --- 0.39400 0.39611 0.39735 0.39928 0.40172 Eigenvalues --- 0.73856 0.74209 RFO step: Lambda=-1.11155092D-04 EMin= 1.99160214D-03 Quartic linear search produced a step of 0.02387. Iteration 1 RMS(Cart)= 0.04195344 RMS(Int)= 0.00079701 Iteration 2 RMS(Cart)= 0.00108759 RMS(Int)= 0.00000697 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03110 0.00000 0.00000 0.00000 0.00000 2.03110 R2 2.02857 0.00000 0.00000 0.00003 0.00003 2.02859 R3 2.48742 0.00003 0.00000 0.00006 0.00006 2.48748 R4 2.03144 0.00000 0.00001 0.00006 0.00007 2.03151 R5 2.85080 0.00006 -0.00009 -0.00022 -0.00031 2.85049 R6 2.04917 0.00001 -0.00005 0.00006 0.00001 2.04918 R7 2.05462 -0.00005 0.00013 -0.00014 -0.00002 2.05461 R8 2.93211 0.00060 0.00026 0.00229 0.00256 2.93467 R9 2.05396 0.00004 0.00006 -0.00032 -0.00026 2.05369 R10 2.04758 0.00004 -0.00020 0.00039 0.00019 2.04777 R11 2.85113 0.00054 -0.00031 0.00134 0.00103 2.85216 R12 2.03602 -0.00003 0.00003 -0.00033 -0.00030 2.03572 R13 2.48724 0.00025 -0.00002 0.00055 0.00053 2.48777 R14 2.02852 0.00001 0.00000 0.00003 0.00003 2.02855 R15 2.03038 0.00001 0.00008 -0.00004 0.00004 2.03042 A1 2.02916 0.00000 0.00000 -0.00003 -0.00003 2.02913 A2 2.12844 0.00000 -0.00001 0.00023 0.00022 2.12867 A3 2.12558 0.00000 0.00001 -0.00020 -0.00019 2.12539 A4 2.09228 -0.00002 0.00004 0.00066 0.00069 2.09298 A5 2.17268 0.00005 0.00007 0.00055 0.00062 2.17330 A6 2.01813 -0.00003 -0.00011 -0.00123 -0.00135 2.01678 A7 1.91451 -0.00009 -0.00024 0.00114 0.00090 1.91541 A8 1.91590 -0.00002 0.00023 -0.00077 -0.00054 1.91536 A9 1.95187 0.00013 -0.00006 -0.00100 -0.00106 1.95081 A10 1.87662 0.00001 0.00018 0.00004 0.00022 1.87684 A11 1.90750 -0.00002 -0.00008 0.00034 0.00027 1.90777 A12 1.89581 -0.00001 -0.00002 0.00028 0.00026 1.89607 A13 1.89272 -0.00015 -0.00001 0.00028 0.00025 1.89296 A14 1.90816 -0.00036 0.00015 -0.00300 -0.00283 1.90533 A15 1.95252 0.00062 -0.00166 0.00241 0.00074 1.95326 A16 1.88323 0.00008 0.00056 -0.00091 -0.00036 1.88287 A17 1.90081 -0.00013 0.00005 0.00207 0.00209 1.90290 A18 1.92483 -0.00008 0.00102 -0.00092 0.00010 1.92493 A19 2.01216 -0.00005 0.00047 -0.00064 -0.00017 2.01198 A20 2.18205 0.00016 -0.00092 0.00129 0.00036 2.18241 A21 2.08898 -0.00011 0.00046 -0.00065 -0.00020 2.08878 A22 2.12664 0.00000 0.00030 -0.00034 -0.00004 2.12660 A23 2.12545 0.00002 -0.00048 0.00047 -0.00001 2.12544 A24 2.03110 -0.00002 0.00018 -0.00014 0.00004 2.03115 D1 3.13634 -0.00002 -0.00026 -0.00085 -0.00111 3.13523 D2 0.00986 0.00007 0.00057 0.00093 0.00150 0.01136 D3 -0.00627 -0.00002 -0.00032 -0.00132 -0.00164 -0.00791 D4 -3.13275 0.00006 0.00050 0.00046 0.00097 -3.13178 D5 -0.02916 -0.00001 0.00021 0.02082 0.02102 -0.00814 D6 -2.08754 0.00004 -0.00001 0.02055 0.02055 -2.06699 D7 2.09015 -0.00002 -0.00010 0.02137 0.02127 2.11143 D8 3.12696 0.00007 0.00100 0.02252 0.02352 -3.13270 D9 1.06859 0.00012 0.00078 0.02226 0.02304 1.09163 D10 -1.03691 0.00006 0.00069 0.02308 0.02377 -1.01314 D11 -3.04852 0.00030 0.00113 0.04561 0.04674 -3.00177 D12 -0.99932 0.00011 0.00187 0.04301 0.04488 -0.95444 D13 1.13799 0.00018 0.00217 0.04136 0.04352 1.18151 D14 -0.92516 0.00025 0.00073 0.04663 0.04736 -0.87780 D15 1.12404 0.00006 0.00147 0.04402 0.04549 1.16953 D16 -3.02184 0.00013 0.00177 0.04238 0.04414 -2.97770 D17 1.11751 0.00025 0.00089 0.04702 0.04792 1.16543 D18 -3.11647 0.00006 0.00163 0.04442 0.04605 -3.07042 D19 -0.97916 0.00013 0.00193 0.04277 0.04470 -0.93447 D20 1.04384 0.00016 0.00023 0.04752 0.04776 1.09160 D21 -2.09817 0.00022 0.00089 0.05256 0.05346 -2.04470 D22 -1.04810 0.00004 0.00131 0.04430 0.04561 -1.00249 D23 2.09308 0.00010 0.00198 0.04933 0.05131 2.14439 D24 -3.11158 0.00007 0.00004 0.04470 0.04473 -3.06685 D25 0.02960 0.00013 0.00071 0.04973 0.05043 0.08003 D26 -3.13777 -0.00006 -0.00056 -0.00484 -0.00539 3.14002 D27 0.00215 -0.00006 -0.00053 -0.00635 -0.00688 -0.00472 D28 0.00339 0.00000 0.00014 0.00040 0.00054 0.00393 D29 -3.13987 0.00000 0.00016 -0.00111 -0.00095 -3.14081 Item Value Threshold Converged? Maximum Force 0.000623 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.138139 0.001800 NO RMS Displacement 0.042092 0.001200 NO Predicted change in Energy=-6.001997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934455 -0.442407 3.780116 2 1 0 -1.934847 -0.761034 3.550087 3 1 0 -0.842726 0.475748 4.328702 4 6 0 0.120491 -1.138413 3.412205 5 1 0 1.106691 -0.785919 3.654786 6 6 0 0.064163 -2.427485 2.630901 7 1 0 -0.968828 -2.689779 2.430872 8 1 0 0.498615 -3.232439 3.218620 9 6 0 0.836268 -2.321156 1.287683 10 1 0 0.643750 -3.220049 0.708037 11 1 0 0.457767 -1.475466 0.725717 12 6 0 2.323835 -2.183319 1.502441 13 1 0 2.797271 -3.018133 1.991753 14 6 0 3.045707 -1.141680 1.146084 15 1 0 4.103111 -1.097226 1.325641 16 1 0 2.608413 -0.290826 0.656933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074812 0.000000 3 H 1.073485 1.824445 0.000000 4 C 1.316318 2.094240 2.091236 0.000000 5 H 2.073640 3.043441 2.417890 1.075030 0.000000 6 C 2.501693 2.760073 3.483352 1.508415 2.197714 7 H 2.621511 2.430205 3.692996 2.134564 3.070900 8 H 3.186416 3.484172 4.096600 2.136679 2.558409 9 C 3.588506 3.902760 4.459763 2.534721 2.834300 10 H 4.432121 4.557759 5.383098 3.452468 3.850017 11 H 3.512100 3.769892 4.298839 2.728476 3.078315 12 C 4.339934 4.934787 5.008542 3.097378 2.840203 13 H 4.874257 5.469538 5.560406 3.565976 3.256765 14 C 4.823775 5.543469 5.278735 3.700299 3.190601 15 H 5.641836 6.443456 5.996159 4.496300 3.807934 16 H 4.725374 5.406722 5.097046 3.807845 3.389308 6 7 8 9 10 6 C 0.000000 7 H 1.084379 0.000000 8 H 1.087250 1.751689 0.000000 9 C 1.552961 2.168210 2.161704 0.000000 10 H 2.159047 2.418626 2.514805 1.086767 0.000000 11 H 2.165870 2.533236 3.050114 1.083634 1.754558 12 C 2.537549 3.458339 2.716128 1.509296 2.128045 13 H 2.868319 3.805804 2.614374 2.197049 2.515224 14 C 3.570376 4.490410 3.892860 2.508552 3.206385 15 H 4.448191 5.429763 4.597271 3.488798 4.105484 16 H 3.864592 4.658163 4.434702 2.767776 3.527444 11 12 13 14 15 11 H 0.000000 12 C 2.141627 0.000000 13 H 3.075053 1.077257 0.000000 14 C 2.643021 1.316473 2.073151 0.000000 15 H 3.713693 2.092052 2.416363 1.073462 0.000000 16 H 2.456294 2.092223 3.042305 1.074452 1.825261 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538645 -0.683103 0.180620 2 1 0 -3.144306 0.062370 0.662973 3 1 0 -2.955599 -1.670746 0.125107 4 6 0 -1.352509 -0.402506 -0.316412 5 1 0 -0.771868 -1.175216 -0.787011 6 6 0 -0.702948 0.957806 -0.262213 7 1 0 -1.362611 1.659145 0.236633 8 1 0 -0.536565 1.325824 -1.271665 9 6 0 0.659573 0.916301 0.481763 10 1 0 1.010109 1.936324 0.614956 11 1 0 0.515290 0.483083 1.464497 12 6 0 1.697610 0.135698 -0.287077 13 1 0 1.957039 0.540675 -1.251013 14 6 0 2.276371 -0.969695 0.132736 15 1 0 3.009196 -1.485109 -0.458564 16 1 0 2.042601 -1.403353 1.087588 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0119063 1.9294941 1.6589684 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6592876492 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\cope tutorial\GAUCHE3 OPT HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001213 0.002114 0.002125 Ang= -0.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. 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(RHF) = -231.692660852 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0018 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 0.000018575 0.000014101 0.000022247 2 1 0.000007079 -0.000008366 0.000011973 3 1 -0.000001418 0.000006858 -0.000010280 4 6 -0.000076533 0.000017008 -0.000050093 5 1 0.000031486 -0.000018906 0.000050394 6 6 0.000045829 -0.000098867 0.000102236 7 1 0.000010413 -0.000006021 0.000030047 8 1 -0.000029863 0.000054738 0.000007772 9 6 0.000039609 0.000010713 -0.000184097 10 1 -0.000037235 0.000047388 0.000002714 11 1 0.000032824 -0.000003269 -0.000039264 12 6 -0.000046291 -0.000024913 0.000067795 13 1 0.000029475 0.000004861 -0.000012992 14 6 -0.000012127 -0.000000001 0.000016219 15 1 -0.000015704 0.000010671 0.000027052 16 1 0.000003881 -0.000005996 -0.000041722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184097 RMS 0.000044461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162331 RMS 0.000037011 Search for a local minimum. Step number 3 out of a maximum of 78 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= -5.62D-05 DEPred=-6.00D-05 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 8.4853D-01 5.7112D-01 Trust test= 9.36D-01 RLast= 1.90D-01 DXMaxT set to 5.71D-01 ITU= 1 1 0 Eigenvalues --- 0.00202 0.00254 0.00347 0.02355 0.02446 Eigenvalues --- 0.03686 0.03720 0.04382 0.04997 0.05139 Eigenvalues --- 0.05236 0.05243 0.05410 0.08927 0.09974 Eigenvalues --- 0.12600 0.12764 0.12978 0.13672 0.14074 Eigenvalues --- 0.14302 0.15808 0.16028 0.18590 0.20021 Eigenvalues --- 0.23038 0.23833 0.29891 0.31696 0.33041 Eigenvalues --- 0.36047 0.36575 0.37161 0.37656 0.38838 Eigenvalues --- 0.39400 0.39612 0.39735 0.39928 0.40171 Eigenvalues --- 0.73859 0.74209 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.25301976D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97815 0.02185 Iteration 1 RMS(Cart)= 0.00149776 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03110 -0.00001 0.00000 -0.00001 -0.00001 2.03109 R2 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R3 2.48748 -0.00001 0.00000 -0.00002 -0.00002 2.48746 R4 2.03151 0.00003 0.00000 0.00009 0.00009 2.03160 R5 2.85049 0.00002 0.00001 0.00006 0.00007 2.85056 R6 2.04918 -0.00001 0.00000 -0.00003 -0.00003 2.04915 R7 2.05461 -0.00005 0.00000 -0.00015 -0.00015 2.05446 R8 2.93467 0.00014 -0.00006 0.00059 0.00053 2.93520 R9 2.05369 -0.00003 0.00001 -0.00012 -0.00011 2.05358 R10 2.04777 0.00001 0.00000 0.00000 -0.00001 2.04776 R11 2.85216 -0.00003 -0.00002 -0.00007 -0.00009 2.85206 R12 2.03572 0.00000 0.00001 -0.00001 0.00000 2.03572 R13 2.48777 -0.00001 -0.00001 0.00001 0.00000 2.48778 R14 2.02855 -0.00001 0.00000 -0.00002 -0.00002 2.02853 R15 2.03042 0.00001 0.00000 0.00003 0.00003 2.03045 A1 2.02913 0.00000 0.00000 0.00002 0.00002 2.02915 A2 2.12867 -0.00001 0.00000 -0.00003 -0.00004 2.12863 A3 2.12539 0.00001 0.00000 0.00002 0.00002 2.12541 A4 2.09298 -0.00002 -0.00002 -0.00009 -0.00011 2.09287 A5 2.17330 0.00005 -0.00001 0.00023 0.00022 2.17352 A6 2.01678 -0.00003 0.00003 -0.00013 -0.00010 2.01668 A7 1.91541 0.00000 -0.00002 0.00003 0.00001 1.91541 A8 1.91536 -0.00004 0.00001 -0.00028 -0.00027 1.91510 A9 1.95081 0.00001 0.00002 -0.00002 0.00000 1.95081 A10 1.87684 -0.00001 0.00000 -0.00004 -0.00004 1.87679 A11 1.90777 0.00001 -0.00001 0.00024 0.00023 1.90800 A12 1.89607 0.00003 -0.00001 0.00007 0.00006 1.89614 A13 1.89296 0.00002 -0.00001 0.00001 0.00000 1.89296 A14 1.90533 0.00010 0.00006 0.00030 0.00036 1.90569 A15 1.95326 -0.00016 -0.00002 -0.00084 -0.00086 1.95240 A16 1.88287 -0.00004 0.00001 -0.00007 -0.00007 1.88280 A17 1.90290 0.00008 -0.00005 0.00075 0.00070 1.90360 A18 1.92493 0.00001 0.00000 -0.00011 -0.00011 1.92482 A19 2.01198 0.00005 0.00000 0.00032 0.00033 2.01231 A20 2.18241 -0.00005 -0.00001 -0.00023 -0.00023 2.18217 A21 2.08878 -0.00001 0.00000 -0.00010 -0.00009 2.08869 A22 2.12660 0.00000 0.00000 -0.00001 -0.00001 2.12659 A23 2.12544 0.00000 0.00000 0.00003 0.00003 2.12547 A24 2.03115 0.00000 0.00000 -0.00002 -0.00002 2.03113 D1 3.13523 0.00002 0.00002 0.00070 0.00072 3.13595 D2 0.01136 0.00000 -0.00003 0.00006 0.00002 0.01138 D3 -0.00791 0.00002 0.00004 0.00071 0.00075 -0.00716 D4 -3.13178 0.00000 -0.00002 0.00007 0.00005 -3.13173 D5 -0.00814 -0.00001 -0.00046 -0.00226 -0.00272 -0.01086 D6 -2.06699 0.00002 -0.00045 -0.00207 -0.00251 -2.06950 D7 2.11143 0.00000 -0.00046 -0.00195 -0.00242 2.10901 D8 -3.13270 -0.00003 -0.00051 -0.00288 -0.00339 -3.13609 D9 1.09163 0.00000 -0.00050 -0.00268 -0.00319 1.08845 D10 -1.01314 -0.00002 -0.00052 -0.00257 -0.00309 -1.01623 D11 -3.00177 -0.00001 -0.00102 0.00129 0.00026 -3.00151 D12 -0.95444 0.00001 -0.00098 0.00136 0.00038 -0.95406 D13 1.18151 -0.00003 -0.00095 0.00087 -0.00008 1.18144 D14 -0.87780 0.00000 -0.00103 0.00147 0.00044 -0.87737 D15 1.16953 0.00001 -0.00099 0.00155 0.00055 1.17008 D16 -2.97770 -0.00002 -0.00096 0.00106 0.00009 -2.97761 D17 1.16543 0.00001 -0.00105 0.00160 0.00055 1.16598 D18 -3.07042 0.00002 -0.00101 0.00168 0.00067 -3.06975 D19 -0.93447 -0.00001 -0.00098 0.00119 0.00021 -0.93426 D20 1.09160 -0.00002 -0.00104 -0.00067 -0.00171 1.08989 D21 -2.04470 -0.00002 -0.00117 -0.00002 -0.00119 -2.04589 D22 -1.00249 0.00000 -0.00100 -0.00064 -0.00164 -1.00413 D23 2.14439 0.00001 -0.00112 0.00000 -0.00112 2.14327 D24 -3.06685 -0.00001 -0.00098 -0.00094 -0.00192 -3.06877 D25 0.08003 0.00000 -0.00110 -0.00030 -0.00140 0.07863 D26 3.14002 -0.00003 0.00012 -0.00121 -0.00110 3.13892 D27 -0.00472 -0.00004 0.00015 -0.00137 -0.00122 -0.00594 D28 0.00393 -0.00002 -0.00001 -0.00055 -0.00056 0.00337 D29 -3.14081 -0.00003 0.00002 -0.00070 -0.00068 -3.14149 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.005387 0.001800 NO RMS Displacement 0.001498 0.001200 NO Predicted change in Energy=-3.850843D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933826 -0.442074 3.779396 2 1 0 -1.934250 -0.759429 3.547775 3 1 0 -0.841796 0.475822 4.328361 4 6 0 0.120794 -1.139272 3.412849 5 1 0 1.107045 -0.788298 3.657636 6 6 0 0.064363 -2.428083 2.631050 7 1 0 -0.968657 -2.690666 2.431654 8 1 0 0.499354 -3.232915 3.218391 9 6 0 0.835971 -2.321063 1.287275 10 1 0 0.643158 -3.219602 0.707286 11 1 0 0.457563 -1.475079 0.725696 12 6 0 2.323370 -2.182958 1.502679 13 1 0 2.796845 -3.016991 1.993283 14 6 0 3.045093 -1.141394 1.145799 15 1 0 4.102229 -1.096085 1.326647 16 1 0 2.607970 -0.291495 0.654804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074806 0.000000 3 H 1.073483 1.824449 0.000000 4 C 1.316308 2.094204 2.091237 0.000000 5 H 2.073608 3.043415 2.417819 1.075079 0.000000 6 C 2.501862 2.760298 3.483483 1.508452 2.197718 7 H 2.621791 2.430591 3.693270 2.134590 3.070925 8 H 3.187087 3.485550 4.097004 2.136460 2.557025 9 C 3.587959 3.901626 4.459336 2.534990 2.835748 10 H 4.431636 4.556738 5.382697 3.452638 3.851104 11 H 3.511147 3.767898 4.298087 2.728914 3.080548 12 C 4.338599 4.933171 5.007181 3.096670 2.840487 13 H 4.872197 5.467750 5.558061 3.564021 3.254623 14 C 4.822518 5.541592 5.277499 3.700141 3.192184 15 H 5.639642 6.440949 5.993710 4.495100 3.807805 16 H 4.725471 5.405553 5.097518 3.809407 3.393611 6 7 8 9 10 6 C 0.000000 7 H 1.084361 0.000000 8 H 1.087172 1.751584 0.000000 9 C 1.553243 2.168615 2.161943 0.000000 10 H 2.159253 2.418918 2.515255 1.086709 0.000000 11 H 2.166379 2.534176 3.050453 1.083629 1.754464 12 C 2.537010 3.458063 2.715347 1.509247 2.128472 13 H 2.867057 3.804952 2.612657 2.197223 2.516586 14 C 3.570195 4.490418 3.892414 2.508357 3.206327 15 H 4.447477 5.429329 4.596243 3.488634 4.105862 16 H 3.865294 4.658915 4.435110 2.767517 3.526621 11 12 13 14 15 11 H 0.000000 12 C 2.141501 0.000000 13 H 3.075143 1.077257 0.000000 14 C 2.642564 1.316474 2.073095 0.000000 15 H 3.713269 2.092037 2.416260 1.073450 0.000000 16 H 2.455636 2.092253 3.042291 1.074468 1.825253 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537769 -0.683542 0.181433 2 1 0 -3.142716 0.061243 0.665731 3 1 0 -2.954651 -1.671184 0.125414 4 6 0 -1.352530 -0.402114 -0.317238 5 1 0 -0.772890 -1.174093 -0.790375 6 6 0 -0.702823 0.958150 -0.262559 7 1 0 -1.362736 1.659560 0.235816 8 1 0 -0.535994 1.325981 -1.271921 9 6 0 0.659615 0.916383 0.482145 10 1 0 1.010055 1.936307 0.615867 11 1 0 0.515301 0.482732 1.464679 12 6 0 1.696972 0.135474 -0.287204 13 1 0 1.955376 0.539437 -1.251840 14 6 0 2.276009 -0.969661 0.132912 15 1 0 3.007623 -1.486035 -0.459029 16 1 0 2.043781 -1.402088 1.088715 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0076845 1.9301697 1.6596007 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6641643116 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\cope tutorial\GAUCHE3 OPT HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000045 -0.000006 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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(RHF) = -231.692661223 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0018 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 -0.000000475 -0.000001142 -0.000000169 2 1 -0.000000002 0.000000410 -0.000000464 3 1 0.000000064 -0.000000278 0.000000386 4 6 0.000001715 -0.000002765 0.000000234 5 1 -0.000000293 -0.000000057 -0.000002055 6 6 -0.000006003 -0.000001338 0.000008154 7 1 -0.000000530 0.000000771 0.000000475 8 1 -0.000002354 0.000002191 0.000000249 9 6 0.000002855 0.000000031 -0.000002833 10 1 0.000001235 0.000000408 0.000000805 11 1 0.000002239 -0.000001552 -0.000002511 12 6 0.000000081 0.000006321 0.000000661 13 1 0.000000948 -0.000000778 -0.000002268 14 6 0.000000161 -0.000001829 -0.000002758 15 1 0.000000183 -0.000000734 -0.000000400 16 1 0.000000175 0.000000341 0.000002493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008154 RMS 0.000002190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009956 RMS 0.000002006 Search for a local minimum. Step number 4 out of a maximum of 78 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= -3.71D-07 DEPred=-3.85D-07 R= 9.63D-01 Trust test= 9.63D-01 RLast= 8.53D-03 DXMaxT set to 5.71D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00202 0.00260 0.00351 0.02377 0.02447 Eigenvalues --- 0.03690 0.03742 0.04386 0.04990 0.05137 Eigenvalues --- 0.05237 0.05242 0.05407 0.08927 0.09983 Eigenvalues --- 0.12603 0.12758 0.12980 0.13626 0.14077 Eigenvalues --- 0.14295 0.15806 0.16023 0.18591 0.19978 Eigenvalues --- 0.22830 0.23925 0.29626 0.31715 0.32985 Eigenvalues --- 0.36048 0.36570 0.37159 0.37646 0.38837 Eigenvalues --- 0.39402 0.39614 0.39739 0.39928 0.40172 Eigenvalues --- 0.73847 0.74209 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.18548767D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.96610 0.03453 -0.00063 Iteration 1 RMS(Cart)= 0.00016424 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 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R2 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R3 2.48746 0.00000 0.00000 0.00000 0.00000 2.48746 R4 2.03160 0.00000 0.00000 0.00000 0.00000 2.03160 R5 2.85056 0.00000 0.00000 -0.00001 -0.00001 2.85055 R6 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R7 2.05446 0.00000 0.00001 -0.00001 -0.00001 2.05445 R8 2.93520 0.00001 -0.00002 0.00005 0.00004 2.93524 R9 2.05358 0.00000 0.00000 -0.00001 0.00000 2.05358 R10 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R11 2.85206 0.00000 0.00000 0.00000 0.00000 2.85207 R12 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R13 2.48778 0.00000 0.00000 0.00000 0.00000 2.48777 R14 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R15 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 A1 2.02915 0.00000 0.00000 0.00000 0.00000 2.02915 A2 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A3 2.12541 0.00000 0.00000 0.00000 0.00000 2.12540 A4 2.09287 0.00000 0.00000 0.00000 0.00001 2.09288 A5 2.17352 0.00000 -0.00001 0.00001 0.00000 2.17352 A6 2.01668 0.00000 0.00000 -0.00001 -0.00001 2.01667 A7 1.91541 0.00000 0.00000 0.00000 0.00000 1.91542 A8 1.91510 0.00000 0.00001 -0.00002 -0.00001 1.91509 A9 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A10 1.87679 0.00000 0.00000 0.00000 0.00000 1.87680 A11 1.90800 0.00000 -0.00001 0.00000 -0.00001 1.90800 A12 1.89614 0.00000 0.00000 0.00001 0.00001 1.89615 A13 1.89296 0.00000 0.00000 -0.00001 -0.00001 1.89296 A14 1.90569 0.00000 -0.00001 0.00002 0.00001 1.90570 A15 1.95240 0.00001 0.00003 0.00001 0.00004 1.95244 A16 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A17 1.90360 0.00000 -0.00002 0.00000 -0.00002 1.90358 A18 1.92482 0.00000 0.00000 -0.00002 -0.00002 1.92480 A19 2.01231 0.00000 -0.00001 0.00002 0.00001 2.01232 A20 2.18217 0.00000 0.00001 0.00000 0.00000 2.18218 A21 2.08869 0.00000 0.00000 -0.00001 -0.00001 2.08868 A22 2.12659 0.00000 0.00000 -0.00001 -0.00001 2.12658 A23 2.12547 0.00000 0.00000 0.00001 0.00000 2.12547 A24 2.03113 0.00000 0.00000 0.00000 0.00000 2.03113 D1 3.13595 0.00000 -0.00003 0.00000 -0.00002 3.13593 D2 0.01138 0.00000 0.00000 -0.00003 -0.00003 0.01136 D3 -0.00716 0.00000 -0.00003 0.00001 -0.00002 -0.00718 D4 -3.13173 0.00000 0.00000 -0.00002 -0.00002 -3.13175 D5 -0.01086 0.00000 0.00011 0.00007 0.00017 -0.01068 D6 -2.06950 0.00000 0.00010 0.00008 0.00018 -2.06933 D7 2.10901 0.00000 0.00010 0.00007 0.00017 2.10918 D8 -3.13609 0.00000 0.00013 0.00004 0.00017 -3.13592 D9 1.08845 0.00000 0.00012 0.00005 0.00017 1.08862 D10 -1.01623 0.00000 0.00012 0.00004 0.00016 -1.01606 D11 -3.00151 0.00000 0.00002 -0.00014 -0.00012 -3.00163 D12 -0.95406 0.00000 0.00002 -0.00015 -0.00013 -0.95419 D13 1.18144 0.00000 0.00003 -0.00015 -0.00012 1.18132 D14 -0.87737 0.00000 0.00002 -0.00013 -0.00012 -0.87749 D15 1.17008 0.00000 0.00001 -0.00014 -0.00013 1.16995 D16 -2.97761 0.00000 0.00002 -0.00014 -0.00012 -2.97772 D17 1.16598 0.00000 0.00001 -0.00013 -0.00011 1.16587 D18 -3.06975 0.00000 0.00001 -0.00013 -0.00013 -3.06988 D19 -0.93426 0.00000 0.00002 -0.00013 -0.00011 -0.93437 D20 1.08989 0.00000 0.00009 0.00026 0.00035 1.09024 D21 -2.04589 0.00000 0.00007 0.00021 0.00028 -2.04561 D22 -1.00413 0.00000 0.00008 0.00026 0.00035 -1.00378 D23 2.14327 0.00000 0.00007 0.00021 0.00028 2.14355 D24 -3.06877 0.00000 0.00009 0.00028 0.00038 -3.06839 D25 0.07863 0.00000 0.00008 0.00023 0.00031 0.07894 D26 3.13892 0.00000 0.00003 0.00001 0.00004 3.13897 D27 -0.00594 0.00000 0.00004 0.00004 0.00007 -0.00587 D28 0.00337 0.00000 0.00002 -0.00004 -0.00002 0.00335 D29 -3.14149 0.00000 0.00002 -0.00002 0.00000 -3.14149 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000653 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-2.139582D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0751 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5085 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0872 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5532 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5092 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0773 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2618 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9614 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7768 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9125 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.5336 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5473 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7452 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.727 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.7731 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.5324 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.3204 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.6407 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.4589 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.1878 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.8643 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.8764 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.0682 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.2841 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.2969 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.0293 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6729 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8445 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7803 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.375 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.6768 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.6522 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.4103 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.4349 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -0.622 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -118.5738 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 120.8373 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -179.6849 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 62.3633 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -58.2255 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -171.9739 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -54.6635 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.6912 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -50.2695 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 67.0409 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -170.6043 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 66.8058 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -175.8838 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -53.529 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 62.4461 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -117.2211 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.5324 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.8004 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -175.8276 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 4.5053 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.847 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.3405 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.1933 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9942 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933826 -0.442074 3.779396 2 1 0 -1.934250 -0.759429 3.547775 3 1 0 -0.841796 0.475822 4.328361 4 6 0 0.120794 -1.139272 3.412849 5 1 0 1.107045 -0.788298 3.657636 6 6 0 0.064363 -2.428083 2.631050 7 1 0 -0.968657 -2.690666 2.431654 8 1 0 0.499354 -3.232915 3.218391 9 6 0 0.835971 -2.321063 1.287275 10 1 0 0.643158 -3.219602 0.707286 11 1 0 0.457563 -1.475079 0.725696 12 6 0 2.323370 -2.182958 1.502679 13 1 0 2.796845 -3.016991 1.993283 14 6 0 3.045093 -1.141394 1.145799 15 1 0 4.102229 -1.096085 1.326647 16 1 0 2.607970 -0.291495 0.654804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074806 0.000000 3 H 1.073483 1.824449 0.000000 4 C 1.316308 2.094204 2.091237 0.000000 5 H 2.073608 3.043415 2.417819 1.075079 0.000000 6 C 2.501862 2.760298 3.483483 1.508452 2.197718 7 H 2.621791 2.430591 3.693270 2.134590 3.070925 8 H 3.187087 3.485550 4.097004 2.136460 2.557025 9 C 3.587959 3.901626 4.459336 2.534990 2.835748 10 H 4.431636 4.556738 5.382697 3.452638 3.851104 11 H 3.511147 3.767898 4.298087 2.728914 3.080548 12 C 4.338599 4.933171 5.007181 3.096670 2.840487 13 H 4.872197 5.467750 5.558061 3.564021 3.254623 14 C 4.822518 5.541592 5.277499 3.700141 3.192184 15 H 5.639642 6.440949 5.993710 4.495100 3.807805 16 H 4.725471 5.405553 5.097518 3.809407 3.393611 6 7 8 9 10 6 C 0.000000 7 H 1.084361 0.000000 8 H 1.087172 1.751584 0.000000 9 C 1.553243 2.168615 2.161943 0.000000 10 H 2.159253 2.418918 2.515255 1.086709 0.000000 11 H 2.166379 2.534176 3.050453 1.083629 1.754464 12 C 2.537010 3.458063 2.715347 1.509247 2.128472 13 H 2.867057 3.804952 2.612657 2.197223 2.516586 14 C 3.570195 4.490418 3.892414 2.508357 3.206327 15 H 4.447477 5.429329 4.596243 3.488634 4.105862 16 H 3.865294 4.658915 4.435110 2.767517 3.526621 11 12 13 14 15 11 H 0.000000 12 C 2.141501 0.000000 13 H 3.075143 1.077257 0.000000 14 C 2.642564 1.316474 2.073095 0.000000 15 H 3.713269 2.092037 2.416260 1.073450 0.000000 16 H 2.455636 2.092253 3.042291 1.074468 1.825253 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537769 -0.683542 0.181433 2 1 0 -3.142716 0.061243 0.665731 3 1 0 -2.954651 -1.671184 0.125414 4 6 0 -1.352530 -0.402114 -0.317238 5 1 0 -0.772890 -1.174093 -0.790375 6 6 0 -0.702823 0.958150 -0.262559 7 1 0 -1.362736 1.659560 0.235816 8 1 0 -0.535994 1.325981 -1.271921 9 6 0 0.659615 0.916383 0.482145 10 1 0 1.010055 1.936307 0.615867 11 1 0 0.515301 0.482732 1.464679 12 6 0 1.696972 0.135474 -0.287204 13 1 0 1.955376 0.539437 -1.251840 14 6 0 2.276009 -0.969661 0.132912 15 1 0 3.007623 -1.486035 -0.459029 16 1 0 2.043781 -1.402088 1.088715 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0076845 1.9301697 1.6596007 ********************************************************************** 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) 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) (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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65285 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29151 0.30098 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35809 0.36383 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38940 0.43552 0.50525 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86676 0.87431 0.94276 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01303 1.02700 1.04079 Alpha virt. eigenvalues -- 1.08677 1.10365 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17224 1.19478 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40006 1.40322 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53743 1.59658 1.63878 1.66022 Alpha virt. eigenvalues -- 1.73926 1.77059 2.01321 2.08159 2.33005 Alpha virt. eigenvalues -- 2.48421 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 1 1 C 1S -0.00239 0.00047 -0.01059 0.00330 0.00034 2 2S -0.00074 0.00166 -0.00101 -0.00385 0.00008 3 2PX 0.00007 0.00076 -0.00017 -0.00200 0.00001 4 2PY -0.00005 0.00032 -0.00030 -0.00078 0.00002 5 2PZ 0.00002 0.00002 -0.00006 0.00080 0.00001 6 3S 0.00448 -0.01040 -0.00287 0.02832 -0.00069 7 3PX 0.00193 -0.00504 -0.00032 0.01336 -0.00029 8 3PY 0.00043 -0.00298 -0.00416 0.00697 -0.00090 9 3PZ -0.00099 0.00043 -0.00101 -0.00470 -0.00013 10 2 H 1S -0.00009 0.00059 0.00071 -0.00150 0.00010 11 2S -0.00009 0.00093 0.00108 -0.00061 0.00027 12 3 H 1S -0.00010 0.00016 -0.00040 -0.00068 -0.00006 13 2S -0.00009 -0.00103 -0.00041 0.00252 -0.00041 14 4 C 1S 0.00277 -0.31036 -0.22561 0.90948 -0.00341 15 2S 0.00086 -0.03257 -0.02441 0.09016 -0.00011 16 2PX -0.00074 -0.00071 0.00017 -0.00055 0.00014 17 2PY -0.00040 -0.00073 -0.00053 0.00035 -0.00019 18 2PZ 0.00003 -0.00056 -0.00020 0.00041 -0.00016 19 3S -0.00662 0.02612 0.03717 -0.06867 -0.00020 20 3PX 0.00205 -0.00244 0.00644 0.01031 -0.00110 21 3PY 0.00168 0.00191 0.01789 -0.00266 0.00177 22 3PZ -0.00052 0.00287 0.00252 -0.00583 0.00103 23 5 H 1S -0.00066 0.00052 -0.00044 -0.00187 -0.00022 24 2S 0.00325 -0.00400 0.00015 0.00953 0.00234 25 6 C 1S -0.04239 -0.12965 0.95918 0.19343 -0.00199 26 2S -0.00635 -0.01525 0.10190 0.01879 -0.00003 27 2PX -0.00107 0.00064 0.00035 0.00047 -0.00008 28 2PY 0.00069 0.00003 -0.00029 -0.00002 -0.00009 29 2PZ 0.00020 0.00036 0.00012 -0.00013 0.00000 30 3S 0.00794 0.02615 -0.09412 0.00046 -0.00093 31 3PX 0.00443 0.01451 0.00156 -0.00627 0.00083 32 3PY -0.00107 0.00269 0.00961 -0.00534 0.00046 33 3PZ -0.00045 0.00438 -0.00212 0.00240 -0.00006 34 7 H 1S -0.00020 -0.00067 0.00104 -0.00126 0.00010 35 2S 0.00168 -0.00140 0.01439 0.00117 0.00014 36 8 H 1S -0.00056 -0.00106 0.00111 -0.00107 -0.00011 37 2S -0.00195 -0.00297 0.01349 0.00562 0.00039 38 9 C 1S -0.01421 0.92895 0.05748 0.33088 0.01395 39 2S -0.00265 0.09950 0.00463 0.03280 0.00069 40 2PX 0.00001 -0.00037 -0.00098 0.00065 -0.00046 41 2PY 0.00027 -0.00031 -0.00012 0.00088 0.00059 42 2PZ -0.00022 -0.00055 -0.00049 0.00020 0.00014 43 3S 0.01537 -0.09352 0.01212 -0.02264 -0.00006 44 3PX 0.01004 0.00211 -0.01021 -0.00509 0.00059 45 3PY -0.00891 0.00404 0.00014 -0.00248 -0.00020 46 3PZ -0.00054 0.00904 -0.00251 -0.00204 -0.00134 47 10 H 1S -0.00084 0.00121 -0.00077 0.00011 -0.00003 48 2S 0.00229 0.01295 0.00052 0.00755 0.00048 49 11 H 1S -0.00122 0.00127 -0.00117 -0.00105 -0.00013 50 2S -0.00202 0.01280 0.00041 0.00642 0.00067 51 12 C 1S 0.98613 0.00838 0.04217 0.01052 -0.00621 52 2S 0.09900 -0.00064 0.00239 0.00053 -0.00463 53 2PX -0.00061 -0.00009 0.00090 0.00031 -0.00117 54 2PY -0.00044 0.00003 -0.00060 -0.00024 0.00229 55 2PZ 0.00068 -0.00026 0.00017 -0.00016 -0.00106 56 3S -0.08027 0.01712 0.00111 0.00375 0.02659 57 3PX 0.00217 -0.01303 -0.00334 -0.00260 0.00714 58 3PY 0.00716 0.00947 0.00371 0.00340 -0.01345 59 3PZ -0.01101 0.00798 -0.00068 0.00216 0.00543 60 13 H 1S -0.00165 -0.00085 -0.00047 -0.00020 -0.00091 61 2S 0.00969 0.00237 -0.00112 0.00024 0.00152 62 14 C 1S 0.00581 -0.01453 0.00060 -0.00107 0.98665 63 2S -0.00370 -0.00251 -0.00013 -0.00021 0.09667 64 2PX 0.00114 0.00064 -0.00021 -0.00004 -0.00012 65 2PY -0.00192 -0.00055 -0.00020 -0.00019 0.00021 66 2PZ 0.00046 -0.00002 0.00007 -0.00005 -0.00013 67 3S 0.02965 0.00514 0.00295 0.00140 -0.07194 68 3PX -0.01003 -0.00019 0.00053 0.00024 0.00388 69 3PY 0.01346 0.00259 0.00166 0.00070 -0.00749 70 3PZ -0.00051 -0.00344 -0.00099 -0.00086 0.00292 71 15 H 1S -0.00055 -0.00051 -0.00021 -0.00016 -0.00142 72 2S 0.00287 0.00026 -0.00017 0.00004 0.01253 73 16 H 1S -0.00175 0.00022 0.00007 0.00017 -0.00141 74 2S -0.00114 0.00079 0.00052 -0.00002 0.01241 6 7 8 9 10 O O O O O Eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 1 1 C 1S 0.98671 -0.06047 -0.10755 0.10924 0.08761 2 2S 0.09665 0.06879 0.11849 -0.11772 -0.09140 3 2PX 0.00022 0.04584 0.06873 -0.04784 0.00631 4 2PY 0.00002 0.01638 0.02039 -0.00353 0.02221 5 2PZ -0.00011 -0.01724 -0.02801 0.02284 0.00015 6 3S -0.07202 0.10706 0.22531 -0.26513 -0.25131 7 3PX -0.00812 -0.00304 0.00715 -0.01146 0.00057 8 3PY -0.00171 0.00095 -0.00307 0.00736 0.01242 9 3PZ 0.00349 0.00360 -0.00518 0.00979 -0.00014 10 2 H 1S -0.00143 0.02646 0.04980 -0.05489 -0.05609 11 2S 0.01233 -0.00041 0.00522 -0.00984 -0.01646 12 3 H 1S -0.00140 0.02373 0.04680 -0.05933 -0.07137 13 2S 0.01256 -0.00382 -0.00216 -0.00835 -0.02617 14 4 C 1S -0.00585 -0.09583 -0.12207 0.06130 -0.02411 15 2S -0.00468 0.10620 0.13236 -0.06275 0.02408 16 2PX 0.00253 -0.00936 -0.05954 0.09812 0.09275 17 2PY 0.00043 0.02670 0.00091 0.06287 0.09006 18 2PZ -0.00111 0.01673 0.02672 -0.02600 -0.03248 19 3S 0.02664 0.19113 0.26076 -0.16366 0.05802 20 3PX -0.01471 -0.01387 -0.01581 0.00751 0.01975 21 3PY -0.00356 -0.00972 0.00879 -0.00491 0.02005 22 3PZ 0.00612 0.00380 0.00896 -0.00709 -0.01023 23 5 H 1S -0.00091 0.04487 0.05329 -0.03035 0.01737 24 2S 0.00134 -0.00421 0.00659 -0.00419 0.00466 25 6 C 1S 0.00948 -0.11360 -0.05642 -0.09777 -0.11729 26 2S 0.00018 0.11009 0.04972 0.08920 0.10076 27 2PX 0.00059 0.01565 -0.04355 0.04838 -0.07144 28 2PY 0.00052 -0.02772 -0.03117 0.02547 -0.00795 29 2PZ -0.00016 0.01234 -0.00362 0.01452 -0.04471 30 3S 0.00074 0.28044 0.16390 0.29379 0.42683 31 3PX 0.00020 -0.00277 0.01425 0.00725 -0.00814 32 3PY -0.00168 -0.01344 -0.00821 -0.00609 -0.01354 33 3PZ -0.00022 0.00081 0.00033 0.00293 -0.01528 34 7 H 1S -0.00016 0.05097 0.03162 0.05133 0.07970 35 2S 0.00061 -0.00445 0.00842 0.00480 0.02323 36 8 H 1S -0.00004 0.05245 0.02301 0.05568 0.08420 37 2S 0.00039 -0.00578 -0.00771 0.00720 0.02146 38 9 C 1S -0.00092 -0.11645 0.04467 -0.10212 0.11467 39 2S 0.00006 0.11271 -0.03843 0.09290 -0.09855 40 2PX -0.00010 -0.00630 -0.04993 -0.04547 -0.08275 41 2PY -0.00003 -0.02139 0.02009 0.02502 -0.00412 42 2PZ 0.00015 -0.02772 0.00605 -0.01021 -0.03038 43 3S -0.00095 0.28700 -0.13316 0.30809 -0.41725 44 3PX 0.00005 0.00736 0.00675 -0.00118 -0.01882 45 3PY 0.00060 0.00360 0.00401 0.00119 0.00356 46 3PZ -0.00037 -0.01248 0.01416 -0.01377 0.00300 47 10 H 1S -0.00004 0.05018 -0.02135 0.05979 -0.08657 48 2S 0.00005 -0.01228 -0.00033 0.00992 -0.02676 49 11 H 1S 0.00012 0.05579 -0.02083 0.05088 -0.07600 50 2S 0.00036 -0.00155 -0.00371 0.00202 -0.02002 51 12 C 1S 0.00267 -0.10406 0.11829 0.05584 0.02723 52 2S -0.00022 0.11525 -0.12715 -0.05725 -0.02718 53 2PX 0.00022 -0.01411 -0.02552 -0.07693 0.07390 54 2PY 0.00010 -0.01353 0.05088 0.09764 -0.10350 55 2PZ -0.00002 0.02999 -0.02908 -0.00215 -0.02341 56 3S 0.00144 0.20661 -0.25978 -0.15005 -0.06872 57 3PX -0.00075 0.00546 -0.00357 0.00100 0.01212 58 3PY -0.00075 -0.01585 0.00973 0.00853 -0.02907 59 3PZ 0.00063 0.00530 -0.01010 -0.00906 -0.00391 60 13 H 1S 0.00000 0.04682 -0.05487 -0.02540 -0.01965 61 2S 0.00024 0.00290 -0.00262 -0.00352 -0.00122 62 14 C 1S -0.00029 -0.06825 0.10555 0.10931 -0.08342 63 2S 0.00002 0.07660 -0.11701 -0.11744 0.08660 64 2PX 0.00002 -0.02866 0.03411 0.01733 0.01384 65 2PY -0.00006 0.04744 -0.06339 -0.04226 -0.01362 66 2PZ 0.00003 -0.01331 0.02135 0.02307 -0.01410 67 3S -0.00085 0.12487 -0.22171 -0.26871 0.24039 68 3PX 0.00056 -0.00128 -0.00158 -0.00117 0.00488 69 3PY -0.00027 -0.00187 -0.00545 -0.01114 -0.00510 70 3PZ -0.00011 0.00043 0.00600 0.01377 -0.00935 71 15 H 1S -0.00002 0.02685 -0.04676 -0.06002 0.06905 72 2S -0.00014 -0.00406 0.00215 -0.00854 0.02621 73 16 H 1S 0.00007 0.02986 -0.04890 -0.05546 0.05405 74 2S 0.00012 0.00077 -0.00392 -0.01028 0.01607 11 12 13 14 15 O O O O O Eigenvalues -- -0.76630 -0.74784 -0.65285 -0.63719 -0.60048 1 1 C 1S 0.06385 0.06469 0.00968 0.01873 -0.00143 2 2S -0.06369 -0.06468 -0.00719 -0.01286 0.00511 3 2PX 0.08465 0.11471 0.04209 0.17327 0.04432 4 2PY -0.00484 -0.01616 0.16532 0.11198 0.18282 5 2PZ -0.04421 -0.05328 0.03123 -0.05007 0.01133 6 3S -0.21580 -0.22242 -0.04912 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0.99678 -0.01139 -0.34510 51 12 C 1S -0.01043 0.01153 0.00609 0.00979 -0.00834 52 2S 0.07926 0.05671 0.07406 0.03025 0.11696 53 2PX -0.16118 -0.25373 0.08709 -0.02664 0.37452 54 2PY 0.21592 0.34428 0.21859 0.09573 -0.34333 55 2PZ -0.32690 -0.27736 -0.03472 0.11773 0.06819 56 3S 0.33050 0.13924 -0.12359 -0.28155 -1.09373 57 3PX 0.25264 0.54551 0.17058 0.35847 -1.16938 58 3PY -0.56785 -0.90505 -0.65871 -0.29259 1.58291 59 3PZ 0.63099 0.53455 0.03404 -0.41380 -0.68508 60 13 H 1S -0.20706 -0.13233 -0.13102 0.07078 -0.39898 61 2S 0.58957 0.53099 0.29108 -0.25345 0.01459 62 14 C 1S 0.01870 0.01182 0.01074 0.00159 -0.00540 63 2S -0.12700 0.00555 0.01409 -0.00579 0.04465 64 2PX -0.09343 -0.26928 -0.17451 -0.09387 -0.14323 65 2PY 0.20852 0.53434 0.20747 0.08817 -0.01839 66 2PZ -0.24597 -0.11797 -0.10189 0.05994 0.16845 67 3S -0.29064 -0.43094 -0.19841 -0.03230 1.50903 68 3PX 0.15049 0.54763 0.39104 0.07229 0.17142 69 3PY -0.45296 -0.97601 -0.45234 -0.14949 0.61092 70 3PZ 0.40672 0.08804 0.23082 0.08945 -0.74892 71 15 H 1S 0.25120 0.27343 0.11790 0.15172 -0.24794 72 2S -0.20208 -0.62106 -0.27652 -0.19708 -0.13679 73 16 H 1S 0.26621 0.46306 0.27915 -0.06251 -0.00332 74 2S -0.47431 -0.56265 -0.45711 -0.00994 0.32357 66 67 68 69 70 V V V V V Eigenvalues -- 1.59658 1.63878 1.66022 1.73926 1.77059 1 1 C 1S 0.01575 0.00993 0.02054 0.01620 -0.01507 2 2S -0.34717 -0.23142 -0.76335 -0.74786 0.79698 3 2PX 0.02018 0.11104 0.17974 0.00634 0.03247 4 2PY -0.24932 -0.01326 0.02477 0.15680 -0.07710 5 2PZ -0.10617 -0.02883 -0.07005 0.03086 -0.04780 6 3S -0.95883 0.77787 1.77140 1.14031 -1.25185 7 3PX -0.63571 -0.16189 -0.17426 0.10181 -0.21392 8 3PY 1.01654 0.72974 1.00672 -1.29957 1.15438 9 3PZ 0.65914 0.17626 0.30136 -0.39479 0.44100 10 2 H 1S -0.16838 -0.16863 -0.21023 0.40840 -0.36149 11 2S -0.48263 -0.40274 -0.68354 0.00819 -0.02234 12 3 H 1S 0.46961 0.28564 0.43883 -0.27949 0.27066 13 2S 0.11785 -0.05495 -0.27482 -0.69452 0.59568 14 4 C 1S 0.00660 -0.00119 0.01022 0.00890 -0.00192 15 2S 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0.05363 0.15650 -0.26427 0.09906 -0.20642 36 8 H 1S -0.45005 0.16341 0.26318 0.05144 0.03755 37 2S -0.31131 0.10947 -0.07218 -0.12153 0.15193 38 9 C 1S 0.01885 0.00755 -0.00015 0.01943 0.01013 39 2S -0.03470 0.04368 -0.22798 -0.25057 -0.06684 40 2PX 0.09923 -0.21566 -0.02926 -0.06024 -0.02899 41 2PY 0.25290 -0.02680 -0.31488 -0.00016 0.03983 42 2PZ -0.14570 0.07301 -0.00411 0.08022 0.09271 43 3S -0.90449 -0.44519 1.03689 -0.45878 -0.61572 44 3PX -0.55279 0.32872 0.44514 -0.30014 -0.34783 45 3PY -0.93567 0.77369 0.63595 0.74071 0.27678 46 3PZ 1.29934 -0.63354 -0.44863 -0.15925 -0.22885 47 10 H 1S 0.47953 -0.24533 -0.10364 -0.08645 0.03683 48 2S 0.10495 -0.07986 -0.45977 -0.22247 -0.01770 49 11 H 1S -0.40890 0.36164 0.27343 0.23390 0.06843 50 2S -0.34205 0.20927 -0.03260 0.01315 0.20811 51 12 C 1S -0.00149 -0.00525 0.00594 0.00597 0.00300 52 2S 0.05528 0.63244 -0.52713 -0.30883 -0.33475 53 2PX 0.00458 0.09480 -0.10498 0.14512 0.25594 54 2PY -0.05923 0.04763 0.02450 -0.01625 -0.12089 55 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73 74 V V V V Eigenvalues -- 2.01321 2.08159 2.33005 2.48421 1 1 C 1S -0.00388 -0.00555 0.01159 -0.00292 2 2S -1.05426 -0.49022 0.39392 -0.14881 3 2PX -0.07143 -0.00433 -0.02268 -0.05366 4 2PY -0.06599 -0.01222 0.00305 -0.04601 5 2PZ 0.02899 -0.01128 0.01897 -0.02316 6 3S 3.16570 1.62153 -1.68210 0.37729 7 3PX 0.92656 0.42230 -0.46406 0.24530 8 3PY 0.40737 0.53928 -0.72682 -0.17328 9 3PZ -0.36446 -0.02403 -0.01040 -0.07059 10 2 H 1S -0.12108 -0.16482 0.19641 0.04118 11 2S -0.30045 -0.25069 0.29125 0.03002 12 3 H 1S -0.06801 0.04369 -0.06786 -0.07188 13 2S -0.14272 -0.02468 -0.04261 -0.00658 14 4 C 1S -0.00518 0.01498 -0.04204 -0.02295 15 2S 0.83280 1.05736 -1.03049 0.04472 16 2PX -0.15299 0.05654 0.06255 0.10265 17 2PY 0.02518 0.12119 -0.10481 0.02964 18 2PZ 0.07181 0.04942 -0.08697 0.03679 19 3S -2.24432 -2.63305 3.31967 0.60523 20 3PX 1.39083 0.26323 -0.29182 0.34662 21 3PY 0.33798 -0.78946 1.23043 0.91688 22 3PZ -0.56669 -0.41499 0.56260 0.00180 23 5 H 1S -0.05339 0.01431 0.01110 -0.03341 24 2S 0.09283 0.00665 0.01421 0.25513 25 6 C 1S -0.00931 -0.02481 0.04356 0.09907 26 2S 0.81543 -0.17618 1.18590 1.61672 27 2PX 0.00939 0.03373 0.21255 -0.06001 28 2PY -0.09343 -0.12487 -0.03141 -0.03354 29 2PZ 0.03195 -0.03662 0.03406 -0.00733 30 3S -1.02262 1.11128 -2.86326 -4.68991 31 3PX 0.00106 -0.61269 0.49447 -0.57720 32 3PY 0.33911 -0.26658 0.70351 0.39412 33 3PZ 0.15767 0.15796 0.01955 -0.39132 34 7 H 1S -0.04177 -0.11512 0.20186 0.34359 35 2S 0.14279 -0.30185 0.28831 0.44380 36 8 H 1S 0.00228 -0.10116 0.20547 0.35762 37 2S 0.27495 0.13710 0.26592 0.39773 38 9 C 1S 0.00087 0.02722 0.03759 -0.10158 39 2S 0.91367 -0.00604 1.06984 -1.65841 40 2PX 0.00801 0.01136 -0.19929 -0.05556 41 2PY 0.03443 0.15148 -0.04448 0.00778 42 2PZ -0.08313 0.09334 -0.06638 0.01328 43 3S -1.47234 -0.96640 -2.59828 4.80200 44 3PX -0.24532 -0.50888 -0.59201 -0.45893 45 3PY -0.36864 0.21202 0.60856 -0.24594 46 3PZ 0.25146 -0.20355 0.30768 -0.60558 47 10 H 1S 0.13391 0.11594 0.17317 -0.35711 48 2S 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-0.00208 -0.00588 58 3PY 0.00252 -0.00533 -0.01659 -0.00003 0.00047 59 3PZ -0.02119 -0.00120 -0.00531 -0.00529 -0.01778 60 13 H 1S -0.00384 0.00000 -0.00013 0.00000 0.00014 61 2S -0.01416 -0.00021 -0.00032 0.00011 0.00196 62 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 63 2S 0.00003 0.00000 0.00002 0.00000 -0.00012 64 2PX -0.00009 0.00000 0.00010 0.00000 -0.00012 65 2PY -0.00001 0.00000 -0.00005 0.00000 -0.00018 66 2PZ -0.00013 0.00000 -0.00001 0.00000 0.00005 67 3S -0.00016 0.00003 0.00074 -0.00020 -0.00047 68 3PX -0.00132 0.00012 0.00186 0.00011 0.00116 69 3PY -0.00057 -0.00011 -0.00144 0.00005 0.00042 70 3PZ 0.00028 -0.00001 -0.00019 0.00005 0.00108 71 15 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 72 2S 0.00004 0.00000 -0.00006 0.00000 0.00005 73 16 H 1S 0.00002 0.00000 0.00001 0.00000 0.00016 74 2S 0.00040 0.00000 0.00005 0.00014 0.00195 51 52 53 54 55 51 12 C 1S 2.03855 52 2S 0.01939 0.11920 53 2PX 0.00000 0.00000 0.25494 54 2PY 0.00000 0.00000 0.00000 0.29626 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.27918 56 3S -0.07139 0.17519 0.00000 0.00000 0.00000 57 3PX 0.00000 0.00000 0.11706 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 0.10962 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.13383 60 13 H 1S -0.00126 0.01171 0.00342 0.00911 0.04970 61 2S 0.00029 0.00633 0.00224 0.00573 0.03163 62 14 C 1S 0.00000 -0.00027 -0.00034 -0.00127 -0.00019 63 2S -0.00029 0.00393 0.00342 0.01307 0.00213 64 2PX -0.00036 0.00350 0.00022 0.02262 -0.00085 65 2PY -0.00127 0.01293 0.02247 0.02026 0.01121 66 2PZ -0.00017 0.00175 -0.00093 0.01099 0.00097 67 3S 0.00260 0.00765 0.00720 0.02533 0.00326 68 3PX 0.00069 0.00214 0.01074 0.02095 -0.00415 69 3PY 0.00080 0.01128 0.02179 0.00200 0.00860 70 3PZ -0.00039 0.00205 -0.00377 0.00981 0.00051 71 15 H 1S 0.00000 -0.00003 -0.00006 -0.00011 0.00000 72 2S 0.00028 -0.00177 -0.00172 -0.00334 0.00006 73 16 H 1S 0.00000 -0.00003 -0.00001 -0.00010 -0.00006 74 2S 0.00015 -0.00145 -0.00021 -0.00302 -0.00212 56 57 58 59 60 56 3S 0.68770 57 3PX 0.00000 0.22757 58 3PY 0.00000 0.00000 0.17261 59 3PZ 0.00000 0.00000 0.00000 0.24546 60 13 H 1S 0.06048 0.00540 0.01243 0.07387 0.18562 61 2S 0.03725 0.00574 0.01146 0.07222 0.08498 62 14 C 1S 0.00161 0.00036 0.00038 -0.00020 0.00000 63 2S 0.01172 0.00241 0.01359 0.00364 -0.00004 64 2PX 0.00955 0.01201 0.02188 -0.00293 -0.00001 65 2PY 0.03210 0.02066 0.00318 0.01197 -0.00011 66 2PZ 0.00448 -0.00383 0.01010 -0.00063 -0.00008 67 3S -0.04197 0.00360 0.01756 0.00357 -0.00248 68 3PX 0.00521 0.04668 0.03479 -0.01003 0.00027 69 3PY 0.02321 0.03594 0.00140 0.01509 -0.00200 70 3PZ 0.00630 -0.01029 0.01589 -0.00967 -0.00472 71 15 H 1S -0.00334 -0.00326 -0.00368 -0.00026 0.00000 72 2S -0.01459 -0.00808 -0.01129 -0.00038 -0.00035 73 16 H 1S -0.00295 0.00014 -0.00354 -0.00499 0.00000 74 2S -0.01081 0.00031 -0.01077 -0.01491 0.00015 61 62 63 64 65 61 2S 0.10482 62 14 C 1S 0.00022 2.03594 63 2S -0.00164 0.01842 0.12037 64 2PX -0.00017 0.00000 0.00000 0.25753 65 2PY -0.00268 0.00000 0.00000 0.00000 0.29332 66 2PZ -0.00197 0.00000 0.00000 0.00000 0.00000 67 3S -0.00823 -0.06644 0.17067 0.00000 0.00000 68 3PX 0.00078 0.00000 0.00000 0.12343 0.00000 69 3PY -0.00537 0.00000 0.00000 0.00000 0.10229 70 3PZ -0.01284 0.00000 0.00000 0.00000 0.00000 71 15 H 1S -0.00049 -0.00129 0.01206 0.02922 0.01458 72 2S -0.00125 0.00070 0.00661 0.01931 0.01039 73 16 H 1S 0.00014 -0.00129 0.01194 0.00291 0.01013 74 2S 0.00201 0.00059 0.00682 0.00162 0.00722 66 67 68 69 70 66 2PZ 0.27959 67 3S 0.00000 0.62889 68 3PX 0.00000 0.00000 0.23771 69 3PY 0.00000 0.00000 0.00000 0.15409 70 3PZ 0.13014 0.00000 0.00000 0.00000 0.23116 71 15 H 1S 0.01905 0.06306 0.03842 0.01522 0.03088 72 2S 0.01133 0.04600 0.03687 0.01494 0.02863 73 16 H 1S 0.04940 0.06386 0.00604 0.00931 0.06932 74 2S 0.03163 0.04788 0.00595 0.00910 0.06697 71 72 73 74 71 15 H 1S 0.18606 72 2S 0.08649 0.10730 73 16 H 1S -0.00017 -0.00435 0.18530 74 2S -0.00449 -0.01236 0.08626 0.10714 Gross orbital populations: 1 1 1 C 1S 1.98720 2 2S 0.39592 3 2PX 0.58804 4 2PY 0.55798 5 2PZ 0.45575 6 3S 0.94889 7 3PX 0.36708 8 3PY 0.54406 9 3PZ 0.57690 10 2 H 1S 0.47749 11 2S 0.32094 12 3 H 1S 0.47805 13 2S 0.31347 14 4 C 1S 1.98803 15 2S 0.39516 16 2PX 0.59464 17 2PY 0.55576 18 2PZ 0.44264 19 3S 0.90954 20 3PX 0.35990 21 3PY 0.41771 22 3PZ 0.54044 23 5 H 1S 0.47752 24 2S 0.28795 25 6 C 1S 1.98937 26 2S 0.34525 27 2PX 0.53167 28 2PY 0.53889 29 2PZ 0.54403 30 3S 1.13613 31 3PX 0.40743 32 3PY 0.42739 33 3PZ 0.53855 34 7 H 1S 0.47311 35 2S 0.30822 36 8 H 1S 0.46994 37 2S 0.31174 38 9 C 1S 1.98937 39 2S 0.34538 40 2PX 0.52368 41 2PY 0.55092 42 2PZ 0.54033 43 3S 1.13553 44 3PX 0.35283 45 3PY 0.52045 46 3PZ 0.49538 47 10 H 1S 0.47053 48 2S 0.30652 49 11 H 1S 0.47193 50 2S 0.30380 51 12 C 1S 1.98806 52 2S 0.39434 53 2PX 0.48807 54 2PY 0.56520 55 2PZ 0.53861 56 3S 0.91241 57 3PX 0.44159 58 3PY 0.37108 59 3PZ 0.51080 60 13 H 1S 0.47840 61 2S 0.30205 62 14 C 1S 1.98722 63 2S 0.39640 64 2PX 0.49575 65 2PY 0.56370 66 2PZ 0.54185 67 3S 0.95073 68 3PX 0.53581 69 3PY 0.39826 70 3PZ 0.54885 71 15 H 1S 0.47797 72 2S 0.31186 73 16 H 1S 0.47690 74 2S 0.31466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195732 0.399797 0.396778 0.544568 -0.038970 -0.080360 2 H 0.399797 0.472545 -0.021972 -0.054819 0.002189 -0.001840 3 H 0.396778 -0.021972 0.467842 -0.051773 -0.001941 0.002671 4 C 0.544568 -0.054819 -0.051773 5.290703 0.394988 0.265659 5 H -0.038970 0.002189 -0.001941 0.394988 0.441880 -0.039530 6 C -0.080360 -0.001840 0.002671 0.265659 -0.039530 5.462631 7 H 0.001973 0.002396 0.000058 -0.050607 0.002172 0.393967 8 H 0.000665 0.000083 -0.000066 -0.048368 -0.000048 0.383745 9 C 0.000539 0.000012 -0.000070 -0.090473 -0.001726 0.248858 10 H -0.000026 -0.000001 0.000001 0.004085 0.000020 -0.044837 11 H 0.000864 0.000046 -0.000011 -0.000314 0.000339 -0.041346 12 C 0.000198 -0.000001 0.000001 -0.000166 0.004259 -0.091486 13 H 0.000000 0.000000 0.000000 0.000154 0.000078 0.000036 14 C 0.000054 0.000000 0.000000 0.000110 0.001673 0.000616 15 H 0.000000 0.000000 0.000000 0.000002 0.000035 -0.000071 16 H 0.000004 0.000000 0.000000 0.000066 0.000050 0.000001 7 8 9 10 11 12 1 C 0.001973 0.000665 0.000539 -0.000026 0.000864 0.000198 2 H 0.002396 0.000083 0.000012 -0.000001 0.000046 -0.000001 3 H 0.000058 -0.000066 -0.000070 0.000001 -0.000011 0.000001 4 C -0.050607 -0.048368 -0.090473 0.004085 -0.000314 -0.000166 5 H 0.002172 -0.000048 -0.001726 0.000020 0.000339 0.004259 6 C 0.393967 0.383745 0.248858 -0.044837 -0.041346 -0.091486 7 H 0.491667 -0.023283 -0.037510 -0.002192 -0.000744 0.003525 8 H -0.023283 0.514264 -0.048720 -0.000457 0.003158 -0.001455 9 C -0.037510 -0.048720 5.455961 0.386850 0.388729 0.270160 10 H -0.002192 -0.000457 0.386850 0.503822 -0.021918 -0.048692 11 H -0.000744 0.003158 0.388729 -0.021918 0.489415 -0.048852 12 C 0.003525 -0.001455 0.270160 -0.048692 -0.048852 5.288894 13 H -0.000037 0.001980 -0.040632 -0.000653 0.002209 0.397754 14 C -0.000048 0.000180 -0.078900 0.001059 0.001850 0.541984 15 H 0.000001 0.000000 0.002579 -0.000063 0.000054 -0.051578 16 H 0.000000 0.000006 -0.001786 0.000055 0.002247 -0.054379 13 14 15 16 1 C 0.000000 0.000054 0.000000 0.000004 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000154 0.000110 0.000002 0.000066 5 H 0.000078 0.001673 0.000035 0.000050 6 C 0.000036 0.000616 -0.000071 0.000001 7 H -0.000037 -0.000048 0.000001 0.000000 8 H 0.001980 0.000180 0.000000 0.000006 9 C -0.040632 -0.078900 0.002579 -0.001786 10 H -0.000653 0.001059 -0.000063 0.000055 11 H 0.002209 0.001850 0.000054 0.002247 12 C 0.397754 0.541984 -0.051578 -0.054379 13 H 0.460404 -0.041055 -0.002096 0.002299 14 C -0.041055 5.195642 0.395994 0.399409 15 H -0.002096 0.395994 0.466345 -0.021370 16 H 0.002299 0.399409 -0.021370 0.464955 Mulliken charges: 1 1 C -0.421816 2 H 0.201565 3 H 0.208481 4 C -0.203816 5 H 0.234532 6 C -0.458714 7 H 0.218664 8 H 0.218318 9 C -0.453874 10 H 0.222947 11 H 0.224275 12 C -0.210166 13 H 0.219558 14 C -0.418566 15 H 0.210167 16 H 0.208444 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011769 4 C 0.030717 6 C -0.021732 9 C -0.006652 12 C 0.009392 14 C 0.000044 Electronic spatial extent (au): = 772.0349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2968 Z= -0.0516 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0498 YY= -37.4383 ZZ= -39.2179 XY= -0.8901 XZ= -2.1010 YZ= -0.1630 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1478 YY= 1.4637 ZZ= -0.3159 XY= -0.8901 XZ= -2.1010 YZ= -0.1630 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7501 YYY= -0.4725 ZZZ= -0.0856 XYY= -0.1313 XXY= -4.9283 XXZ= 1.0554 XZZ= 4.0065 YZZ= 0.8146 YYZ= 0.1324 XYZ= -1.8096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8470 YYYY= -212.8870 ZZZZ= -90.0123 XXXY= -11.2247 XXXZ= -30.2857 YYYX= 2.8075 YYYZ= 1.4245 ZZZX= -2.5791 ZZZY= -2.9701 XXYY= -148.5281 XXZZ= -145.8713 YYZZ= -50.9591 XXYZ= 1.2996 YYXZ= 0.0221 ZZXY= -3.3544 N-N= 2.176641643116D+02 E-N=-9.735450947473D+02 KE= 2.312810312891D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.173527 15.872996 2 O -11.168579 15.880969 3 O -11.168306 15.880219 4 O -11.167809 15.872272 5 O -11.158775 15.869269 6 O -11.154120 15.869262 7 O -1.099760 1.392133 8 O -1.049932 1.537622 9 O -0.977077 1.495064 10 O -0.865536 1.420435 11 O -0.766299 1.214896 12 O -0.747844 1.161862 13 O -0.652855 0.992473 14 O -0.637190 1.033496 15 O -0.600476 1.129521 16 O -0.597471 1.088707 17 O -0.548053 1.120932 18 O -0.522456 1.167980 19 O -0.507609 1.167710 20 O -0.473990 1.168039 21 O -0.464782 1.210676 22 O -0.369897 1.023373 23 O -0.352453 1.070612 24 V 0.184229 1.164721 25 V 0.196283 1.144935 26 V 0.291508 0.937854 27 V 0.300985 0.903329 28 V 0.306270 0.952082 29 V 0.309562 0.889003 30 V 0.332912 1.063491 31 V 0.358085 0.996775 32 V 0.363828 1.049069 33 V 0.375909 1.044324 34 V 0.381153 1.282793 35 V 0.389404 1.254264 36 V 0.435519 1.557205 37 V 0.505245 1.475334 38 V 0.525398 1.496711 39 V 0.598315 1.336239 40 V 0.606007 1.374852 41 V 0.866758 1.999339 42 V 0.874311 2.092916 43 V 0.942762 2.021472 44 V 0.950091 1.993951 45 V 0.969702 2.514901 46 V 1.013029 2.744570 47 V 1.027003 2.893268 48 V 1.040790 2.743020 49 V 1.086772 2.705754 50 V 1.103648 2.721836 51 V 1.115741 2.726320 52 V 1.119959 2.553659 53 V 1.140743 2.575488 54 V 1.172244 2.641816 55 V 1.194779 2.911945 56 V 1.295755 3.224443 57 V 1.315522 3.133741 58 V 1.347917 3.170874 59 V 1.349712 3.176916 60 V 1.383754 3.104400 61 V 1.400061 3.197920 62 V 1.403222 3.374451 63 V 1.436190 3.179523 64 V 1.446932 3.209164 65 V 1.537432 2.715483 66 V 1.596579 2.666409 67 V 1.638785 2.753938 68 V 1.660222 2.897910 69 V 1.739261 2.878464 70 V 1.770595 3.049018 71 V 2.013209 3.412452 72 V 2.081585 3.362471 73 V 2.330050 3.448036 74 V 2.484209 3.442420 Total kinetic energy from orbitals= 2.312810312891D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RHF|3-21G|C6H10|HW2413|02-Dec-2015 |0||# opt=calcfc freq hf/3-21g geom=connectivity gfprint integral=grid =ultrafine pop=full||Title Card Required||0,1|C,-0.9338264828,-0.44207 40129,3.7793955881|H,-1.9342496216,-0.7594285226,3.5477746482|H,-0.841 7960762,0.4758217865,4.3283608789|C,0.1207943532,-1.1392719225,3.41284 85025|H,1.1070447709,-0.7882976701,3.6576364698|C,0.064362717,-2.42808 31384,2.6310498703|H,-0.9686571473,-2.690666416,2.4316535863|H,0.49935 42386,-3.232914935,3.218391493|C,0.8359709137,-2.3210633646,1.28727461 46|H,0.6431581703,-3.2196024343,0.7072862389|H,0.4575633414,-1.4750794 9,0.7256955081|C,2.3233696724,-2.1829580086,1.5026788719|H,2.796844815 9,-3.0169913525,1.9932827537|C,3.0450929834,-1.1413937954,1.1457989267 |H,4.1022290943,-1.0960852548,1.3266466034|H,2.6079704467,-0.291494608 9,0.6548038056||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6926612|RMS D=8.075e-009|RMSF=2.190e-006|Dipole=0.0116335,-0.123107,-0.0515371|Qua drupole=1.0848447,0.8926383,-1.977483,0.2552359,0.9320674,-0.0213353|P G=C01 [X(C6H10)]||@ DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 02 12:55:09 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\cope tutorial\GAUCHE3 OPT HF_3-21G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9338264828,-0.4420740129,3.7793955881 H,0,-1.9342496216,-0.7594285226,3.5477746482 H,0,-0.8417960762,0.4758217865,4.3283608789 C,0,0.1207943532,-1.1392719225,3.4128485025 H,0,1.1070447709,-0.7882976701,3.6576364698 C,0,0.064362717,-2.4280831384,2.6310498703 H,0,-0.9686571473,-2.690666416,2.4316535863 H,0,0.4993542386,-3.232914935,3.218391493 C,0,0.8359709137,-2.3210633646,1.2872746146 H,0,0.6431581703,-3.2196024343,0.7072862389 H,0,0.4575633414,-1.47507949,0.7256955081 C,0,2.3233696724,-2.1829580086,1.5026788719 H,0,2.7968448159,-3.0169913525,1.9932827537 C,0,3.0450929834,-1.1413937954,1.1457989267 H,0,4.1022290943,-1.0960852548,1.3266466034 H,0,2.6079704467,-0.2914946089,0.6548038056 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0735 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3163 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0751 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5085 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0844 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0872 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5532 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0867 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0836 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5092 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3165 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0735 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0745 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.2618 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.9614 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.7768 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.9125 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.5336 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.5473 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 109.7452 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 109.727 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 111.7731 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 107.5324 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 109.3204 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 108.6407 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 108.4589 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 109.1878 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 111.8643 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 107.8764 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.0682 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 110.2841 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 115.2969 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 125.0293 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 119.6729 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 121.8445 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 121.7803 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.375 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.6768 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.6522 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.4103 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.4349 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -0.622 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -118.5738 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) 120.8373 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) -179.6849 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) 62.3633 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) -58.2255 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) -171.9739 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) -54.6635 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) 67.6912 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) -50.2695 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) 67.0409 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) -170.6043 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) 66.8058 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) -175.8838 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) -53.529 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) 62.4461 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) -117.2211 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) -57.5324 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) 122.8004 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) -175.8276 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) 4.5053 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) 179.847 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) -0.3405 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) 0.1933 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) -179.9942 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 -0.933826 -0.442074 3.779396 2 1 0 -1.934250 -0.759429 3.547775 3 1 0 -0.841796 0.475822 4.328361 4 6 0 0.120794 -1.139272 3.412849 5 1 0 1.107045 -0.788298 3.657636 6 6 0 0.064363 -2.428083 2.631050 7 1 0 -0.968657 -2.690666 2.431654 8 1 0 0.499354 -3.232915 3.218391 9 6 0 0.835971 -2.321063 1.287275 10 1 0 0.643158 -3.219602 0.707286 11 1 0 0.457563 -1.475079 0.725696 12 6 0 2.323370 -2.182958 1.502679 13 1 0 2.796845 -3.016991 1.993283 14 6 0 3.045093 -1.141394 1.145799 15 1 0 4.102229 -1.096085 1.326647 16 1 0 2.607970 -0.291495 0.654804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074806 0.000000 3 H 1.073483 1.824449 0.000000 4 C 1.316308 2.094204 2.091237 0.000000 5 H 2.073608 3.043415 2.417819 1.075079 0.000000 6 C 2.501862 2.760298 3.483483 1.508452 2.197718 7 H 2.621791 2.430591 3.693270 2.134590 3.070925 8 H 3.187087 3.485550 4.097004 2.136460 2.557025 9 C 3.587959 3.901626 4.459336 2.534990 2.835748 10 H 4.431636 4.556738 5.382697 3.452638 3.851104 11 H 3.511147 3.767898 4.298087 2.728914 3.080548 12 C 4.338599 4.933171 5.007181 3.096670 2.840487 13 H 4.872197 5.467750 5.558061 3.564021 3.254623 14 C 4.822518 5.541592 5.277499 3.700141 3.192184 15 H 5.639642 6.440949 5.993710 4.495100 3.807805 16 H 4.725471 5.405553 5.097518 3.809407 3.393611 6 7 8 9 10 6 C 0.000000 7 H 1.084361 0.000000 8 H 1.087172 1.751584 0.000000 9 C 1.553243 2.168615 2.161943 0.000000 10 H 2.159253 2.418918 2.515255 1.086709 0.000000 11 H 2.166379 2.534176 3.050453 1.083629 1.754464 12 C 2.537010 3.458063 2.715347 1.509247 2.128472 13 H 2.867057 3.804952 2.612657 2.197223 2.516586 14 C 3.570195 4.490418 3.892414 2.508357 3.206327 15 H 4.447477 5.429329 4.596243 3.488634 4.105862 16 H 3.865294 4.658915 4.435110 2.767517 3.526621 11 12 13 14 15 11 H 0.000000 12 C 2.141501 0.000000 13 H 3.075143 1.077257 0.000000 14 C 2.642564 1.316474 2.073095 0.000000 15 H 3.713269 2.092037 2.416260 1.073450 0.000000 16 H 2.455636 2.092253 3.042291 1.074468 1.825253 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537769 -0.683542 0.181433 2 1 0 -3.142716 0.061243 0.665731 3 1 0 -2.954651 -1.671184 0.125414 4 6 0 -1.352530 -0.402114 -0.317238 5 1 0 -0.772890 -1.174093 -0.790375 6 6 0 -0.702823 0.958150 -0.262559 7 1 0 -1.362736 1.659560 0.235816 8 1 0 -0.535994 1.325981 -1.271921 9 6 0 0.659615 0.916383 0.482145 10 1 0 1.010055 1.936307 0.615867 11 1 0 0.515301 0.482732 1.464679 12 6 0 1.696972 0.135474 -0.287204 13 1 0 1.955376 0.539437 -1.251840 14 6 0 2.276009 -0.969661 0.132912 15 1 0 3.007623 -1.486035 -0.459029 16 1 0 2.043781 -1.402088 1.088715 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0076845 1.9301697 1.6596007 Standard basis: 3-21G (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 3 bf 1 - 1 -4.795688655136 -1.291707076094 0.342859478447 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C1 Shell 2 SP 2 bf 2 - 5 -4.795688655136 -1.291707076094 0.342859478447 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.795688655136 -1.291707076094 0.342859478447 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H2 Shell 4 S 2 bf 10 - 10 -5.938872048470 0.115732076783 1.258048857045 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H2 Shell 5 S 1 bf 11 - 11 -5.938872048470 0.115732076783 1.258048857045 0.1831915800D+00 0.1000000000D+01 Atom H3 Shell 6 S 2 bf 12 - 12 -5.583480767970 -3.158079975031 0.236998233700 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H3 Shell 7 S 1 bf 13 - 13 -5.583480767970 -3.158079975031 0.236998233700 0.1831915800D+00 0.1000000000D+01 Atom C4 Shell 8 S 3 bf 14 - 14 -2.555911160416 -0.759884934811 -0.599492631676 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C4 Shell 9 SP 2 bf 15 - 18 -2.555911160416 -0.759884934811 -0.599492631676 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C4 Shell 10 SP 1 bf 19 - 22 -2.555911160416 -0.759884934811 -0.599492631676 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H5 Shell 11 S 2 bf 23 - 23 -1.460549840915 -2.218714913727 -1.493592105445 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H5 Shell 12 S 1 bf 24 - 24 -1.460549840915 -2.218714913727 -1.493592105445 0.1831915800D+00 0.1000000000D+01 Atom C6 Shell 13 S 3 bf 25 - 25 -1.328142139969 1.810641751391 -0.496164576342 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C6 Shell 14 SP 2 bf 26 - 29 -1.328142139969 1.810641751391 -0.496164576342 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C6 Shell 15 SP 1 bf 30 - 33 -1.328142139969 1.810641751391 -0.496164576342 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H7 Shell 16 S 2 bf 34 - 34 -2.575197100787 3.136114505512 0.445627789926 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H7 Shell 17 S 1 bf 35 - 35 -2.575197100787 3.136114505512 0.445627789926 0.1831915800D+00 0.1000000000D+01 Atom H8 Shell 18 S 2 bf 36 - 36 -1.012880932125 2.505740821707 -2.403581491220 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H8 Shell 19 S 1 bf 37 - 37 -1.012880932125 2.505740821707 -2.403581491220 0.1831915800D+00 0.1000000000D+01 Atom C9 Shell 20 S 3 bf 38 - 38 1.246491328285 1.731712497757 0.911122369026 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C9 Shell 21 SP 2 bf 39 - 42 1.246491328285 1.731712497757 0.911122369026 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C9 Shell 22 SP 1 bf 43 - 46 1.246491328285 1.731712497757 0.911122369026 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H10 Shell 23 S 2 bf 47 - 47 1.908728142737 3.659090147717 1.163819577816 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H10 Shell 24 S 1 bf 48 - 48 1.908728142737 3.659090147717 1.163819577816 0.1831915800D+00 0.1000000000D+01 Atom H11 Shell 25 S 2 bf 49 - 49 0.973777345367 0.912231427280 2.767842128778 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H11 Shell 26 S 1 bf 50 - 50 0.973777345367 0.912231427280 2.767842128778 0.1831915800D+00 0.1000000000D+01 Atom C12 Shell 27 S 3 bf 51 - 51 3.206813039573 0.256008224092 -0.542736005723 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C12 Shell 28 SP 2 bf 52 - 55 3.206813039573 0.256008224092 -0.542736005723 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C12 Shell 29 SP 1 bf 56 - 59 3.206813039573 0.256008224092 -0.542736005723 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H13 Shell 30 S 2 bf 60 - 60 3.695125686134 1.019389044493 -2.365634453907 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H13 Shell 31 S 1 bf 61 - 61 3.695125686134 1.019389044493 -2.365634453907 0.1831915800D+00 0.1000000000D+01 Atom C14 Shell 32 S 3 bf 62 - 62 4.301033923330 -1.832393997926 0.251167669280 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C14 Shell 33 SP 2 bf 63 - 66 4.301033923330 -1.832393997926 0.251167669280 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C14 Shell 34 SP 1 bf 67 - 70 4.301033923330 -1.832393997926 0.251167669280 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H15 Shell 35 S 2 bf 71 - 71 5.683584285620 -2.808199388409 -0.867438745641 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H15 Shell 36 S 1 bf 72 - 72 5.683584285620 -2.808199388409 -0.867438745641 0.1831915800D+00 0.1000000000D+01 Atom H16 Shell 37 S 2 bf 73 - 73 3.862187216399 -2.649562532771 2.057372390877 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H16 Shell 38 S 1 bf 74 - 74 3.862187216399 -2.649562532771 2.057372390877 0.1831915800D+00 0.1000000000D+01 There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6641643116 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\cope tutorial\GAUCHE3 OPT HF_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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(RHF) = -231.692661223 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4698398. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.69D+01 2.05D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 8.38D-01 1.38D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.44D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.29D-03 1.33D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 5.07D-04 3.62D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 8.56D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.18D-07 1.06D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.45D-09 1.19D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.25D-11 8.53D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.04D-13 1.39D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.73D+00 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698766. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-07 5.39D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.76D-10 4.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.58D-12 3.13D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 290 with 51 vectors. Isotropic polarizability for W= 0.000000 56.79 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) 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) (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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65285 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29151 0.30098 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35809 0.36383 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38940 0.43552 0.50525 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86676 0.87431 0.94276 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01303 1.02700 1.04079 Alpha virt. eigenvalues -- 1.08677 1.10365 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17224 1.19478 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40006 1.40322 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53743 1.59658 1.63878 1.66022 Alpha virt. eigenvalues -- 1.73926 1.77059 2.01321 2.08159 2.33005 Alpha virt. eigenvalues -- 2.48421 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 1 1 C 1S -0.00239 0.00047 -0.01059 0.00330 0.00034 2 2S -0.00074 0.00166 -0.00101 -0.00385 0.00008 3 2PX 0.00007 0.00076 -0.00017 -0.00200 0.00001 4 2PY -0.00005 0.00032 -0.00030 -0.00078 0.00002 5 2PZ 0.00002 0.00002 -0.00006 0.00080 0.00001 6 3S 0.00448 -0.01040 -0.00287 0.02832 -0.00069 7 3PX 0.00193 -0.00504 -0.00032 0.01336 -0.00029 8 3PY 0.00043 -0.00298 -0.00416 0.00697 -0.00090 9 3PZ -0.00099 0.00043 -0.00101 -0.00470 -0.00013 10 2 H 1S -0.00009 0.00059 0.00071 -0.00150 0.00010 11 2S -0.00009 0.00093 0.00108 -0.00061 0.00027 12 3 H 1S -0.00010 0.00016 -0.00040 -0.00068 -0.00006 13 2S -0.00009 -0.00103 -0.00041 0.00252 -0.00041 14 4 C 1S 0.00277 -0.31035 -0.22561 0.90948 -0.00341 15 2S 0.00086 -0.03257 -0.02441 0.09017 -0.00011 16 2PX -0.00074 -0.00071 0.00017 -0.00055 0.00014 17 2PY -0.00040 -0.00073 -0.00053 0.00035 -0.00019 18 2PZ 0.00003 -0.00056 -0.00020 0.00041 -0.00016 19 3S -0.00662 0.02612 0.03717 -0.06867 -0.00020 20 3PX 0.00205 -0.00244 0.00644 0.01031 -0.00110 21 3PY 0.00168 0.00191 0.01789 -0.00266 0.00177 22 3PZ -0.00052 0.00287 0.00252 -0.00583 0.00103 23 5 H 1S -0.00066 0.00052 -0.00044 -0.00187 -0.00022 24 2S 0.00325 -0.00400 0.00015 0.00953 0.00234 25 6 C 1S -0.04239 -0.12966 0.95918 0.19342 -0.00199 26 2S -0.00635 -0.01525 0.10190 0.01878 -0.00003 27 2PX -0.00107 0.00064 0.00035 0.00047 -0.00008 28 2PY 0.00069 0.00003 -0.00029 -0.00002 -0.00009 29 2PZ 0.00020 0.00036 0.00012 -0.00013 0.00000 30 3S 0.00794 0.02615 -0.09412 0.00046 -0.00093 31 3PX 0.00443 0.01451 0.00156 -0.00627 0.00083 32 3PY -0.00107 0.00269 0.00961 -0.00534 0.00046 33 3PZ -0.00045 0.00438 -0.00212 0.00240 -0.00006 34 7 H 1S -0.00020 -0.00067 0.00104 -0.00126 0.00010 35 2S 0.00168 -0.00140 0.01439 0.00117 0.00014 36 8 H 1S -0.00056 -0.00106 0.00111 -0.00107 -0.00011 37 2S -0.00195 -0.00297 0.01349 0.00562 0.00039 38 9 C 1S -0.01421 0.92895 0.05750 0.33088 0.01395 39 2S -0.00265 0.09950 0.00463 0.03280 0.00069 40 2PX 0.00001 -0.00037 -0.00098 0.00065 -0.00046 41 2PY 0.00027 -0.00031 -0.00012 0.00088 0.00059 42 2PZ -0.00022 -0.00055 -0.00049 0.00020 0.00014 43 3S 0.01537 -0.09352 0.01212 -0.02264 -0.00006 44 3PX 0.01004 0.00211 -0.01021 -0.00509 0.00059 45 3PY -0.00891 0.00404 0.00014 -0.00248 -0.00020 46 3PZ -0.00054 0.00904 -0.00251 -0.00204 -0.00134 47 10 H 1S -0.00084 0.00121 -0.00077 0.00011 -0.00003 48 2S 0.00229 0.01295 0.00052 0.00755 0.00048 49 11 H 1S -0.00122 0.00127 -0.00117 -0.00105 -0.00013 50 2S -0.00202 0.01280 0.00041 0.00642 0.00067 51 12 C 1S 0.98613 0.00838 0.04217 0.01052 -0.00621 52 2S 0.09900 -0.00064 0.00239 0.00053 -0.00463 53 2PX -0.00061 -0.00009 0.00090 0.00031 -0.00117 54 2PY -0.00044 0.00003 -0.00060 -0.00024 0.00229 55 2PZ 0.00068 -0.00026 0.00017 -0.00016 -0.00106 56 3S -0.08027 0.01712 0.00111 0.00375 0.02659 57 3PX 0.00217 -0.01303 -0.00334 -0.00260 0.00714 58 3PY 0.00716 0.00947 0.00371 0.00340 -0.01345 59 3PZ -0.01101 0.00798 -0.00068 0.00216 0.00543 60 13 H 1S -0.00165 -0.00085 -0.00047 -0.00020 -0.00091 61 2S 0.00969 0.00237 -0.00112 0.00024 0.00152 62 14 C 1S 0.00581 -0.01453 0.00060 -0.00107 0.98665 63 2S -0.00370 -0.00251 -0.00013 -0.00021 0.09667 64 2PX 0.00114 0.00064 -0.00021 -0.00004 -0.00012 65 2PY -0.00192 -0.00055 -0.00020 -0.00019 0.00021 66 2PZ 0.00046 -0.00002 0.00007 -0.00005 -0.00013 67 3S 0.02965 0.00514 0.00295 0.00140 -0.07194 68 3PX -0.01003 -0.00019 0.00053 0.00024 0.00388 69 3PY 0.01346 0.00259 0.00166 0.00070 -0.00749 70 3PZ -0.00051 -0.00344 -0.00099 -0.00086 0.00292 71 15 H 1S -0.00055 -0.00051 -0.00021 -0.00016 -0.00142 72 2S 0.00287 0.00026 -0.00017 0.00004 0.01253 73 16 H 1S -0.00175 0.00022 0.00007 0.00017 -0.00141 74 2S -0.00114 0.00079 0.00052 -0.00002 0.01241 6 7 8 9 10 O O O O O Eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 1 1 C 1S 0.98671 -0.06047 -0.10755 0.10924 0.08761 2 2S 0.09665 0.06879 0.11849 -0.11772 -0.09140 3 2PX 0.00022 0.04584 0.06873 -0.04784 0.00631 4 2PY 0.00002 0.01638 0.02039 -0.00353 0.02221 5 2PZ -0.00011 -0.01724 -0.02801 0.02284 0.00015 6 3S -0.07202 0.10706 0.22531 -0.26513 -0.25131 7 3PX -0.00812 -0.00304 0.00715 -0.01146 0.00057 8 3PY -0.00171 0.00095 -0.00307 0.00736 0.01242 9 3PZ 0.00349 0.00360 -0.00518 0.00979 -0.00014 10 2 H 1S -0.00143 0.02646 0.04980 -0.05489 -0.05609 11 2S 0.01233 -0.00041 0.00522 -0.00984 -0.01646 12 3 H 1S -0.00140 0.02373 0.04680 -0.05933 -0.07137 13 2S 0.01256 -0.00382 -0.00216 -0.00835 -0.02617 14 4 C 1S -0.00585 -0.09583 -0.12207 0.06130 -0.02411 15 2S -0.00468 0.10620 0.13236 -0.06275 0.02408 16 2PX 0.00253 -0.00936 -0.05954 0.09812 0.09275 17 2PY 0.00043 0.02670 0.00091 0.06287 0.09006 18 2PZ -0.00111 0.01673 0.02672 -0.02600 -0.03248 19 3S 0.02664 0.19113 0.26076 -0.16366 0.05802 20 3PX -0.01471 -0.01387 -0.01581 0.00751 0.01975 21 3PY -0.00356 -0.00972 0.00879 -0.00491 0.02005 22 3PZ 0.00612 0.00380 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0.00605 -0.01021 -0.03038 43 3S -0.00095 0.28700 -0.13316 0.30809 -0.41725 44 3PX 0.00005 0.00736 0.00675 -0.00118 -0.01882 45 3PY 0.00060 0.00360 0.00401 0.00119 0.00356 46 3PZ -0.00037 -0.01248 0.01416 -0.01377 0.00300 47 10 H 1S -0.00004 0.05018 -0.02135 0.05979 -0.08657 48 2S 0.00005 -0.01228 -0.00033 0.00992 -0.02676 49 11 H 1S 0.00012 0.05579 -0.02083 0.05088 -0.07600 50 2S 0.00036 -0.00155 -0.00371 0.00202 -0.02002 51 12 C 1S 0.00267 -0.10406 0.11829 0.05583 0.02723 52 2S -0.00022 0.11525 -0.12715 -0.05725 -0.02718 53 2PX 0.00022 -0.01411 -0.02552 -0.07693 0.07390 54 2PY 0.00010 -0.01353 0.05088 0.09764 -0.10350 55 2PZ -0.00002 0.02999 -0.02908 -0.00215 -0.02341 56 3S 0.00144 0.20661 -0.25978 -0.15005 -0.06872 57 3PX -0.00075 0.00546 -0.00357 0.00100 0.01212 58 3PY -0.00075 -0.01585 0.00973 0.00853 -0.02907 59 3PZ 0.00063 0.00530 -0.01010 -0.00906 -0.00391 60 13 H 1S 0.00000 0.04682 -0.05487 -0.02540 -0.01965 61 2S 0.00024 0.00290 -0.00262 -0.00352 -0.00122 62 14 C 1S -0.00029 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0.16471 0.43887 0.20871 11 2S -0.50489 0.29675 -0.23267 -0.63376 0.03274 12 3 H 1S 0.07740 -0.31278 0.20039 0.19158 -0.16116 13 2S -0.06651 0.44286 -0.39733 -0.48930 -0.27464 14 4 C 1S -0.02973 0.00053 0.00328 0.02421 -0.00282 15 2S 0.17565 -0.13189 -0.03815 -0.02108 -0.12145 16 2PX 0.33221 -0.46049 0.26522 0.29446 0.02162 17 2PY -0.41138 0.00559 -0.02707 0.17305 -0.14765 18 2PZ -0.39436 0.20797 0.04096 -0.09216 0.11726 19 3S -0.00123 -0.05454 0.19955 0.28807 0.45923 20 3PX -0.66630 1.07974 -0.42247 -0.99375 0.78106 21 3PY 0.69328 0.12694 -0.00702 -0.50932 0.91168 22 3PZ 0.71965 -0.49238 -0.06050 0.22951 -0.49803 23 5 H 1S -0.62885 0.07581 -0.14154 0.10836 -0.15880 24 2S 1.28718 -0.49726 0.21511 0.01245 0.09874 25 6 C 1S 0.00461 -0.02048 0.03982 -0.06268 0.00884 26 2S 0.00650 0.08362 -0.21373 0.31861 -0.20373 27 2PX 0.06973 -0.25441 0.10865 -0.17646 0.26957 28 2PY -0.07048 0.06372 -0.10982 0.50288 -0.29525 29 2PZ -0.10170 0.10866 0.21046 -0.10863 -0.10847 30 3S -0.22293 -0.18130 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0.99678 -0.01139 -0.34510 51 12 C 1S -0.01043 0.01153 0.00609 0.00979 -0.00834 52 2S 0.07926 0.05671 0.07406 0.03025 0.11696 53 2PX -0.16118 -0.25373 0.08709 -0.02664 0.37452 54 2PY 0.21592 0.34428 0.21859 0.09573 -0.34333 55 2PZ -0.32690 -0.27736 -0.03472 0.11773 0.06819 56 3S 0.33050 0.13924 -0.12359 -0.28155 -1.09373 57 3PX 0.25264 0.54551 0.17058 0.35847 -1.16938 58 3PY -0.56785 -0.90505 -0.65871 -0.29259 1.58291 59 3PZ 0.63100 0.53455 0.03404 -0.41380 -0.68508 60 13 H 1S -0.20706 -0.13233 -0.13102 0.07078 -0.39898 61 2S 0.58957 0.53099 0.29108 -0.25345 0.01459 62 14 C 1S 0.01870 0.01182 0.01074 0.00159 -0.00540 63 2S -0.12700 0.00555 0.01409 -0.00579 0.04465 64 2PX -0.09343 -0.26928 -0.17451 -0.09387 -0.14323 65 2PY 0.20852 0.53434 0.20747 0.08817 -0.01839 66 2PZ -0.24597 -0.11797 -0.10189 0.05994 0.16845 67 3S -0.29064 -0.43094 -0.19841 -0.03230 1.50903 68 3PX 0.15049 0.54763 0.39104 0.07229 0.17142 69 3PY -0.45297 -0.97601 -0.45234 -0.14949 0.61092 70 3PZ 0.40672 0.08804 0.23082 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0.05363 0.15650 -0.26427 0.09906 -0.20642 36 8 H 1S -0.45005 0.16341 0.26318 0.05144 0.03755 37 2S -0.31131 0.10947 -0.07218 -0.12153 0.15193 38 9 C 1S 0.01885 0.00755 -0.00015 0.01943 0.01013 39 2S -0.03470 0.04368 -0.22798 -0.25057 -0.06684 40 2PX 0.09923 -0.21566 -0.02926 -0.06024 -0.02899 41 2PY 0.25290 -0.02680 -0.31488 -0.00016 0.03983 42 2PZ -0.14570 0.07301 -0.00411 0.08022 0.09271 43 3S -0.90449 -0.44519 1.03689 -0.45878 -0.61572 44 3PX -0.55279 0.32872 0.44514 -0.30014 -0.34783 45 3PY -0.93567 0.77369 0.63595 0.74071 0.27678 46 3PZ 1.29934 -0.63354 -0.44863 -0.15925 -0.22885 47 10 H 1S 0.47953 -0.24533 -0.10364 -0.08645 0.03683 48 2S 0.10495 -0.07986 -0.45977 -0.22247 -0.01770 49 11 H 1S -0.40890 0.36164 0.27343 0.23390 0.06843 50 2S -0.34205 0.20927 -0.03260 0.01315 0.20811 51 12 C 1S -0.00149 -0.00525 0.00594 0.00597 0.00300 52 2S 0.05528 0.63244 -0.52713 -0.30883 -0.33475 53 2PX 0.00458 0.09480 -0.10498 0.14512 0.25594 54 2PY -0.05923 0.04763 0.02450 -0.01625 -0.12089 55 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73 74 V V V V Eigenvalues -- 2.01321 2.08159 2.33005 2.48421 1 1 C 1S -0.00388 -0.00555 0.01159 -0.00292 2 2S -1.05426 -0.49022 0.39392 -0.14881 3 2PX -0.07143 -0.00433 -0.02268 -0.05366 4 2PY -0.06599 -0.01222 0.00305 -0.04601 5 2PZ 0.02899 -0.01128 0.01897 -0.02316 6 3S 3.16570 1.62153 -1.68210 0.37729 7 3PX 0.92656 0.42230 -0.46406 0.24530 8 3PY 0.40737 0.53928 -0.72682 -0.17328 9 3PZ -0.36446 -0.02403 -0.01040 -0.07059 10 2 H 1S -0.12108 -0.16482 0.19641 0.04118 11 2S -0.30045 -0.25069 0.29125 0.03002 12 3 H 1S -0.06801 0.04369 -0.06786 -0.07188 13 2S -0.14272 -0.02468 -0.04261 -0.00658 14 4 C 1S -0.00518 0.01498 -0.04204 -0.02295 15 2S 0.83280 1.05736 -1.03049 0.04472 16 2PX -0.15299 0.05654 0.06255 0.10265 17 2PY 0.02518 0.12119 -0.10481 0.02964 18 2PZ 0.07181 0.04942 -0.08697 0.03679 19 3S -2.24432 -2.63305 3.31967 0.60523 20 3PX 1.39083 0.26323 -0.29182 0.34662 21 3PY 0.33798 -0.78946 1.23043 0.91688 22 3PZ -0.56669 -0.41499 0.56260 0.00180 23 5 H 1S -0.05339 0.01431 0.01110 -0.03341 24 2S 0.09283 0.00665 0.01421 0.25513 25 6 C 1S -0.00931 -0.02481 0.04356 0.09907 26 2S 0.81543 -0.17618 1.18590 1.61672 27 2PX 0.00939 0.03373 0.21255 -0.06001 28 2PY -0.09343 -0.12487 -0.03141 -0.03354 29 2PZ 0.03195 -0.03662 0.03406 -0.00733 30 3S -1.02262 1.11128 -2.86326 -4.68991 31 3PX 0.00106 -0.61269 0.49447 -0.57720 32 3PY 0.33911 -0.26658 0.70351 0.39412 33 3PZ 0.15767 0.15796 0.01955 -0.39132 34 7 H 1S -0.04177 -0.11512 0.20186 0.34359 35 2S 0.14279 -0.30185 0.28831 0.44380 36 8 H 1S 0.00228 -0.10116 0.20547 0.35762 37 2S 0.27495 0.13710 0.26592 0.39773 38 9 C 1S 0.00087 0.02722 0.03759 -0.10158 39 2S 0.91367 -0.00604 1.06984 -1.65841 40 2PX 0.00801 0.01136 -0.19929 -0.05556 41 2PY 0.03443 0.15148 -0.04448 0.00778 42 2PZ -0.08313 0.09334 -0.06638 0.01328 43 3S -1.47234 -0.96640 -2.59828 4.80200 44 3PX -0.24532 -0.50888 -0.59201 -0.45893 45 3PY -0.36864 0.21202 0.60856 -0.24594 46 3PZ 0.25146 -0.20355 0.30768 -0.60558 47 10 H 1S 0.13391 0.11594 0.17317 -0.35711 48 2S 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0.53581 69 3PY 0.39826 70 3PZ 0.54885 71 15 H 1S 0.47797 72 2S 0.31186 73 16 H 1S 0.47690 74 2S 0.31466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195732 0.399797 0.396778 0.544568 -0.038970 -0.080360 2 H 0.399797 0.472545 -0.021972 -0.054819 0.002189 -0.001840 3 H 0.396778 -0.021972 0.467842 -0.051773 -0.001941 0.002671 4 C 0.544568 -0.054819 -0.051773 5.290703 0.394988 0.265659 5 H -0.038970 0.002189 -0.001941 0.394988 0.441880 -0.039530 6 C -0.080360 -0.001840 0.002671 0.265659 -0.039530 5.462631 7 H 0.001973 0.002396 0.000058 -0.050607 0.002172 0.393967 8 H 0.000665 0.000083 -0.000066 -0.048368 -0.000048 0.383745 9 C 0.000539 0.000012 -0.000070 -0.090473 -0.001726 0.248858 10 H -0.000026 -0.000001 0.000001 0.004085 0.000020 -0.044837 11 H 0.000864 0.000046 -0.000011 -0.000314 0.000339 -0.041346 12 C 0.000198 -0.000001 0.000001 -0.000166 0.004259 -0.091486 13 H 0.000000 0.000000 0.000000 0.000154 0.000078 0.000036 14 C 0.000054 0.000000 0.000000 0.000110 0.001673 0.000616 15 H 0.000000 0.000000 0.000000 0.000002 0.000035 -0.000071 16 H 0.000004 0.000000 0.000000 0.000066 0.000050 0.000001 7 8 9 10 11 12 1 C 0.001973 0.000665 0.000539 -0.000026 0.000864 0.000198 2 H 0.002396 0.000083 0.000012 -0.000001 0.000046 -0.000001 3 H 0.000058 -0.000066 -0.000070 0.000001 -0.000011 0.000001 4 C -0.050607 -0.048368 -0.090473 0.004085 -0.000314 -0.000166 5 H 0.002172 -0.000048 -0.001726 0.000020 0.000339 0.004259 6 C 0.393967 0.383745 0.248858 -0.044837 -0.041346 -0.091486 7 H 0.491667 -0.023283 -0.037510 -0.002192 -0.000744 0.003525 8 H -0.023283 0.514264 -0.048720 -0.000457 0.003158 -0.001455 9 C -0.037510 -0.048720 5.455961 0.386850 0.388729 0.270160 10 H -0.002192 -0.000457 0.386850 0.503822 -0.021918 -0.048692 11 H -0.000744 0.003158 0.388729 -0.021918 0.489415 -0.048852 12 C 0.003525 -0.001455 0.270160 -0.048692 -0.048852 5.288893 13 H -0.000037 0.001980 -0.040632 -0.000653 0.002209 0.397754 14 C -0.000048 0.000180 -0.078900 0.001059 0.001850 0.541984 15 H 0.000001 0.000000 0.002579 -0.000063 0.000054 -0.051578 16 H 0.000000 0.000006 -0.001786 0.000055 0.002247 -0.054379 13 14 15 16 1 C 0.000000 0.000054 0.000000 0.000004 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000154 0.000110 0.000002 0.000066 5 H 0.000078 0.001673 0.000035 0.000050 6 C 0.000036 0.000616 -0.000071 0.000001 7 H -0.000037 -0.000048 0.000001 0.000000 8 H 0.001980 0.000180 0.000000 0.000006 9 C -0.040632 -0.078900 0.002579 -0.001786 10 H -0.000653 0.001059 -0.000063 0.000055 11 H 0.002209 0.001850 0.000054 0.002247 12 C 0.397754 0.541984 -0.051578 -0.054379 13 H 0.460404 -0.041055 -0.002096 0.002299 14 C -0.041055 5.195642 0.395994 0.399409 15 H -0.002096 0.395994 0.466345 -0.021370 16 H 0.002299 0.399409 -0.021370 0.464955 Mulliken charges: 1 1 C -0.421816 2 H 0.201565 3 H 0.208481 4 C -0.203816 5 H 0.234532 6 C -0.458714 7 H 0.218664 8 H 0.218318 9 C -0.453874 10 H 0.222947 11 H 0.224275 12 C -0.210166 13 H 0.219558 14 C -0.418566 15 H 0.210167 16 H 0.208444 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011769 4 C 0.030717 6 C -0.021732 9 C -0.006652 12 C 0.009392 14 C 0.000044 APT charges: 1 1 C -0.131014 2 H 0.032005 3 H 0.030395 4 C 0.001393 5 H 0.031133 6 C 0.099766 7 H -0.034448 8 H -0.025661 9 C 0.086276 10 H -0.042534 11 H -0.016439 12 C 0.018955 13 H 0.013693 14 C -0.136700 15 H 0.033868 16 H 0.039312 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068615 4 C 0.032526 6 C 0.039657 9 C 0.027303 12 C 0.032648 14 C -0.063520 Electronic spatial extent (au): = 772.0349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2968 Z= -0.0516 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0498 YY= -37.4383 ZZ= -39.2179 XY= -0.8901 XZ= -2.1010 YZ= -0.1630 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1478 YY= 1.4637 ZZ= -0.3159 XY= -0.8901 XZ= -2.1010 YZ= -0.1630 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7501 YYY= -0.4725 ZZZ= -0.0856 XYY= -0.1313 XXY= -4.9283 XXZ= 1.0554 XZZ= 4.0065 YZZ= 0.8146 YYZ= 0.1324 XYZ= -1.8096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8470 YYYY= -212.8870 ZZZZ= -90.0123 XXXY= -11.2247 XXXZ= -30.2857 YYYX= 2.8075 YYYZ= 1.4245 ZZZX= -2.5791 ZZZY= -2.9701 XXYY= -148.5281 XXZZ= -145.8713 YYZZ= -50.9591 XXYZ= 1.2996 YYXZ= 0.0221 ZZXY= -3.3544 N-N= 2.176641643116D+02 E-N=-9.735450935787D+02 KE= 2.312810309545D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.173526 15.872996 2 O -11.168579 15.880969 3 O -11.168306 15.880219 4 O -11.167809 15.872272 5 O -11.158775 15.869269 6 O -11.154120 15.869262 7 O -1.099760 1.392133 8 O -1.049932 1.537622 9 O -0.977077 1.495064 10 O -0.865536 1.420435 11 O -0.766299 1.214896 12 O -0.747844 1.161862 13 O -0.652855 0.992473 14 O -0.637190 1.033496 15 O -0.600476 1.129521 16 O -0.597471 1.088707 17 O -0.548053 1.120932 18 O -0.522456 1.167980 19 O -0.507609 1.167710 20 O -0.473990 1.168039 21 O -0.464782 1.210676 22 O -0.369897 1.023373 23 O -0.352453 1.070612 24 V 0.184229 1.164721 25 V 0.196283 1.144935 26 V 0.291508 0.937854 27 V 0.300985 0.903329 28 V 0.306270 0.952082 29 V 0.309562 0.889003 30 V 0.332912 1.063491 31 V 0.358085 0.996775 32 V 0.363828 1.049069 33 V 0.375909 1.044324 34 V 0.381153 1.282793 35 V 0.389404 1.254264 36 V 0.435519 1.557205 37 V 0.505245 1.475334 38 V 0.525398 1.496711 39 V 0.598315 1.336239 40 V 0.606007 1.374852 41 V 0.866758 1.999339 42 V 0.874311 2.092916 43 V 0.942762 2.021472 44 V 0.950091 1.993951 45 V 0.969702 2.514901 46 V 1.013029 2.744570 47 V 1.027003 2.893268 48 V 1.040790 2.743020 49 V 1.086772 2.705754 50 V 1.103648 2.721836 51 V 1.115741 2.726320 52 V 1.119959 2.553659 53 V 1.140743 2.575488 54 V 1.172244 2.641816 55 V 1.194779 2.911945 56 V 1.295755 3.224443 57 V 1.315522 3.133741 58 V 1.347917 3.170874 59 V 1.349712 3.176916 60 V 1.383754 3.104400 61 V 1.400061 3.197920 62 V 1.403222 3.374451 63 V 1.436190 3.179523 64 V 1.446932 3.209165 65 V 1.537433 2.715483 66 V 1.596579 2.666409 67 V 1.638785 2.753938 68 V 1.660222 2.897910 69 V 1.739261 2.878464 70 V 1.770595 3.049018 71 V 2.013209 3.412453 72 V 2.081585 3.362471 73 V 2.330050 3.448036 74 V 2.484209 3.442420 Total kinetic energy from orbitals= 2.312810309545D+02 Exact polarizability: 68.886 -5.318 58.967 -9.048 -4.002 42.503 Approx polarizability: 51.609 -4.506 51.027 -8.482 -4.411 39.063 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 --- -0.9573 -0.6653 0.0005 0.0007 0.0010 1.6808 Low frequencies --- 74.5672 105.0119 130.5640 Diagonal vibrational polarizability: 3.2413174 1.3620127 2.8281810 Diagonal vibrational hyperpolarizability: 58.0271812 -10.6492138 9.7411838 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 -- 74.5672 105.0119 130.5640 Red. masses -- 2.7443 2.1178 2.2079 Frc consts -- 0.0090 0.0138 0.0222 IR Inten -- 0.0184 0.0505 0.0855 Raman Activ -- 13.1436 6.6543 3.8201 Depolar (P) -- 0.7375 0.7463 0.7449 Depolar (U) -- 0.8490 0.8547 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.10 0.12 0.03 -0.01 0.05 -0.02 0.08 0.13 2 1 0.28 -0.22 0.39 0.14 -0.10 0.32 0.12 0.14 0.22 3 1 0.25 -0.12 0.08 0.01 0.01 -0.07 -0.11 0.12 0.21 4 6 0.06 0.05 -0.13 -0.07 0.08 -0.13 -0.09 -0.01 -0.08 5 1 -0.02 0.15 -0.39 -0.17 0.17 -0.40 -0.21 -0.06 -0.16 6 6 0.00 0.07 -0.06 -0.04 0.06 0.03 0.02 -0.06 -0.14 7 1 -0.03 0.02 -0.03 0.00 0.01 0.15 0.02 0.03 -0.28 8 1 0.02 0.13 -0.03 -0.06 0.19 0.07 0.17 -0.16 -0.15 9 6 -0.02 0.06 -0.01 -0.02 -0.07 -0.02 -0.08 -0.11 0.05 10 1 -0.01 0.06 -0.01 0.06 -0.10 0.00 -0.15 -0.11 0.25 11 1 -0.08 0.08 -0.01 -0.02 -0.08 -0.02 -0.20 -0.27 -0.04 12 6 -0.02 0.02 0.05 -0.07 -0.12 -0.04 0.08 0.07 0.08 13 1 0.14 0.07 0.11 -0.28 -0.28 -0.17 0.22 0.27 0.19 14 6 -0.21 -0.09 0.02 0.15 0.05 0.10 0.08 0.03 -0.04 15 1 -0.21 -0.13 0.06 0.13 0.03 0.09 0.21 0.19 -0.02 16 1 -0.38 -0.14 -0.05 0.37 0.22 0.23 -0.04 -0.17 -0.16 4 5 6 A A A Frequencies -- 290.7392 381.5308 447.0208 Red. masses -- 2.0314 1.9933 1.9663 Frc consts -- 0.1012 0.1710 0.2315 IR Inten -- 0.1906 3.6226 0.7315 Raman Activ -- 3.0697 8.9669 3.4570 Depolar (P) -- 0.7092 0.6858 0.1198 Depolar (U) -- 0.8299 0.8137 0.2139 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.02 0.00 -0.01 -0.09 0.01 -0.07 -0.08 0.00 2 1 -0.02 0.08 -0.24 -0.30 -0.21 -0.18 -0.14 -0.22 0.12 3 1 0.20 -0.03 0.20 0.30 -0.24 0.10 0.04 -0.12 -0.14 4 6 0.11 0.02 0.04 -0.03 0.13 0.09 -0.09 0.05 0.01 5 1 0.24 -0.03 0.28 0.17 0.15 0.30 -0.11 0.08 -0.08 6 6 0.04 0.05 -0.09 -0.07 0.15 -0.04 0.01 0.03 -0.05 7 1 -0.03 0.13 -0.29 0.03 0.20 0.02 0.02 0.16 -0.22 8 1 0.23 -0.09 -0.11 -0.10 0.12 -0.06 0.12 -0.15 -0.10 9 6 -0.09 -0.04 0.10 -0.04 -0.08 -0.08 0.02 0.13 0.03 10 1 -0.01 -0.08 0.22 0.05 -0.14 0.11 0.05 0.17 -0.29 11 1 -0.21 -0.13 0.04 -0.13 -0.21 -0.15 0.01 0.43 0.16 12 6 -0.17 -0.05 0.02 0.07 -0.04 -0.02 0.00 -0.04 0.14 13 1 -0.42 -0.12 -0.07 0.30 0.08 0.09 -0.07 -0.05 0.12 14 6 0.00 0.01 -0.06 0.05 -0.04 0.02 0.10 -0.09 -0.07 15 1 -0.11 0.04 -0.22 0.25 0.08 0.17 -0.01 0.05 -0.32 16 1 0.27 0.04 0.03 -0.16 -0.15 -0.08 0.33 -0.26 -0.09 7 8 9 A A A Frequencies -- 505.5117 678.9666 761.5601 Red. masses -- 1.8144 1.4510 1.4997 Frc consts -- 0.2732 0.3941 0.5125 IR Inten -- 0.5883 6.3332 19.9932 Raman Activ -- 4.3194 8.3049 10.2268 Depolar (P) -- 0.7498 0.5486 0.7500 Depolar (U) -- 0.8570 0.7085 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.09 0.00 -0.02 -0.02 0.02 -0.02 -0.02 0.02 2 1 0.17 0.27 -0.15 -0.12 0.08 -0.25 -0.16 0.05 -0.26 3 1 -0.05 0.13 0.21 0.13 -0.10 0.45 0.20 -0.14 0.47 4 6 0.08 -0.05 -0.04 -0.06 -0.02 -0.10 -0.07 0.01 -0.12 5 1 0.14 -0.07 0.08 0.05 -0.10 0.17 0.03 -0.09 0.15 6 6 -0.12 0.01 0.03 -0.04 0.02 -0.03 0.07 -0.02 0.04 7 1 -0.17 -0.22 0.29 -0.03 -0.11 0.16 0.07 -0.01 0.02 8 1 -0.32 0.27 0.09 -0.10 0.25 0.05 0.25 0.08 0.10 9 6 -0.09 0.03 -0.06 0.05 0.02 0.03 0.06 -0.02 0.05 10 1 -0.04 0.04 -0.24 -0.08 0.05 0.17 0.11 0.00 -0.28 11 1 -0.10 0.22 0.02 -0.01 -0.10 -0.03 0.24 0.22 0.18 12 6 -0.02 -0.06 0.08 0.11 0.05 0.03 -0.09 -0.03 -0.03 13 1 0.13 0.04 0.16 -0.12 -0.15 -0.11 0.03 0.14 0.07 14 6 0.08 -0.06 -0.03 0.00 -0.03 0.00 -0.02 0.04 0.00 15 1 0.22 0.19 -0.07 -0.36 -0.33 -0.20 0.26 0.23 0.18 16 1 0.07 -0.31 -0.14 0.24 0.17 0.15 -0.22 -0.06 -0.10 10 11 12 A A A Frequencies -- 885.7835 902.8735 1040.6597 Red. masses -- 2.2946 2.0440 1.7114 Frc consts -- 1.0607 0.9817 1.0920 IR Inten -- 1.9195 1.8002 2.6253 Raman Activ -- 14.8700 2.6029 1.9704 Depolar (P) -- 0.1873 0.6498 0.7466 Depolar (U) -- 0.3155 0.7877 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.00 0.07 0.06 -0.02 -0.01 0.06 0.02 2 1 -0.21 -0.16 0.01 -0.01 0.00 -0.04 -0.31 -0.23 0.06 3 1 0.31 -0.08 -0.11 0.24 -0.01 0.02 0.33 -0.08 -0.18 4 6 0.00 0.12 0.03 0.01 0.12 -0.01 0.00 0.02 0.01 5 1 -0.07 0.03 0.07 0.11 0.19 0.02 -0.23 -0.19 0.06 6 6 0.12 -0.13 0.00 -0.13 -0.12 0.08 0.10 -0.07 -0.04 7 1 0.33 -0.18 0.36 -0.16 0.11 -0.28 -0.04 -0.35 0.18 8 1 -0.13 0.11 0.05 0.23 -0.36 0.05 -0.09 0.23 0.05 9 6 -0.04 -0.14 -0.15 -0.10 -0.05 0.06 -0.09 0.13 0.06 10 1 -0.21 -0.05 -0.33 -0.30 0.07 -0.32 -0.16 0.13 0.22 11 1 -0.06 0.07 -0.07 0.20 0.21 0.21 -0.25 0.01 -0.01 12 6 -0.03 0.07 0.13 0.10 0.01 -0.06 0.01 -0.04 -0.07 13 1 -0.12 0.00 0.07 0.00 0.02 -0.09 -0.02 -0.01 -0.07 14 6 -0.05 0.05 0.01 0.04 -0.03 -0.02 0.04 -0.05 -0.03 15 1 -0.26 0.09 -0.28 -0.07 -0.32 0.10 0.24 -0.11 0.26 16 1 0.19 -0.04 0.03 -0.07 0.19 0.06 -0.14 0.08 -0.01 13 14 15 A A A Frequencies -- 1065.7715 1082.5452 1110.5540 Red. masses -- 1.7267 1.9945 1.2484 Frc consts -- 1.1556 1.3771 0.9072 IR Inten -- 4.3386 8.8079 92.7088 Raman Activ -- 4.7847 10.7048 1.4191 Depolar (P) -- 0.7452 0.4812 0.7125 Depolar (U) -- 0.8540 0.6497 0.8321 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.02 -0.02 -0.03 -0.03 0.06 -0.03 0.12 2 1 -0.13 -0.10 0.02 0.13 0.08 0.00 -0.32 0.19 -0.69 3 1 0.33 -0.06 0.01 -0.04 -0.05 0.37 -0.19 0.10 -0.38 4 6 0.00 0.06 -0.01 -0.02 -0.01 -0.04 -0.01 0.01 -0.02 5 1 -0.07 0.03 -0.02 0.07 0.05 -0.03 -0.12 0.07 -0.26 6 6 -0.12 -0.12 0.00 0.12 0.00 0.16 0.00 -0.01 0.02 7 1 -0.21 -0.12 -0.13 0.13 0.20 -0.11 0.01 0.01 -0.01 8 1 -0.16 -0.25 -0.06 0.30 -0.19 0.12 0.05 -0.03 0.01 9 6 0.14 0.06 0.00 -0.14 0.10 -0.10 -0.01 0.01 -0.01 10 1 0.08 0.03 0.33 -0.28 0.10 0.24 -0.03 0.02 0.04 11 1 0.21 -0.31 -0.15 -0.06 -0.21 -0.23 0.02 -0.03 -0.02 12 6 -0.04 -0.01 0.00 0.02 -0.01 -0.03 0.00 0.00 -0.01 13 1 0.14 -0.19 -0.02 0.20 -0.29 -0.11 -0.03 -0.10 -0.06 14 6 -0.05 0.01 0.04 0.00 -0.02 0.04 0.02 0.02 0.02 15 1 0.08 0.39 -0.13 -0.02 0.16 -0.16 -0.09 -0.02 -0.08 16 1 0.19 -0.26 -0.03 0.17 -0.27 -0.03 -0.13 -0.17 -0.10 16 17 18 A A A Frequencies -- 1113.8747 1166.5122 1168.5896 Red. masses -- 1.2461 1.1669 1.2073 Frc consts -- 0.9109 0.9355 0.9714 IR Inten -- 58.6123 0.9999 3.3668 Raman Activ -- 1.9831 5.5960 2.6052 Depolar (P) -- 0.7394 0.7322 0.6815 Depolar (U) -- 0.8502 0.8454 0.8106 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.03 0.02 -0.01 0.05 -0.01 -0.01 -0.03 2 1 -0.06 0.07 -0.19 0.06 -0.06 0.18 0.05 0.08 -0.10 3 1 -0.09 0.04 -0.10 -0.18 0.10 -0.40 0.01 -0.04 0.26 4 6 -0.01 0.00 -0.01 -0.03 0.01 -0.07 0.02 0.01 0.05 5 1 0.00 0.03 -0.05 0.26 -0.16 0.57 -0.08 0.16 -0.33 6 6 0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 7 1 0.03 0.03 0.00 -0.04 -0.01 -0.03 0.10 0.04 0.06 8 1 0.03 -0.01 0.01 0.11 0.11 0.05 -0.11 -0.06 -0.05 9 6 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 10 1 -0.04 0.01 -0.02 -0.10 0.02 -0.02 -0.05 0.01 0.01 11 1 -0.02 0.00 -0.01 0.13 -0.01 0.02 -0.05 0.03 0.01 12 6 0.01 0.01 0.00 0.05 0.03 0.01 0.06 0.05 0.05 13 1 0.22 0.16 0.12 -0.22 -0.28 -0.20 -0.55 -0.30 -0.26 14 6 -0.10 -0.08 -0.06 -0.04 -0.02 0.00 -0.04 -0.04 -0.04 15 1 0.32 0.24 0.19 0.17 0.22 0.05 0.36 0.19 0.25 16 1 0.57 0.43 0.33 -0.02 -0.14 -0.05 -0.16 -0.02 -0.06 19 20 21 A A A Frequencies -- 1222.3460 1269.1026 1373.4136 Red. masses -- 1.5114 1.7417 1.3084 Frc consts -- 1.3305 1.6528 1.4541 IR Inten -- 2.9770 4.0913 0.5417 Raman Activ -- 0.7556 5.7466 13.1179 Depolar (P) -- 0.5352 0.3197 0.5706 Depolar (U) -- 0.6972 0.4845 0.7266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.01 0.02 0.07 0.02 -0.01 -0.01 0.00 2 1 -0.23 -0.16 0.05 -0.25 -0.16 0.02 0.01 0.00 0.02 3 1 0.25 -0.06 -0.02 0.31 -0.04 -0.14 -0.06 0.01 0.00 4 6 0.05 -0.10 0.05 0.00 -0.09 -0.07 0.02 0.00 0.03 5 1 -0.33 -0.21 -0.24 -0.14 -0.28 0.08 -0.01 0.03 -0.05 6 6 -0.01 0.10 -0.02 -0.01 0.05 0.13 -0.03 0.00 -0.03 7 1 -0.23 -0.04 -0.11 -0.14 0.17 -0.22 -0.05 -0.03 -0.02 8 1 0.31 0.28 0.10 0.05 -0.28 0.01 0.37 0.28 0.14 9 6 -0.05 -0.07 0.02 0.00 0.00 -0.12 0.03 0.02 -0.07 10 1 -0.03 -0.04 -0.20 0.39 -0.15 0.07 -0.43 0.16 0.08 11 1 0.29 0.06 0.13 -0.13 -0.06 -0.17 0.52 -0.30 -0.14 12 6 0.06 0.02 -0.04 0.00 0.03 0.10 -0.08 0.00 0.08 13 1 0.12 -0.21 -0.12 -0.29 0.12 0.06 -0.08 0.10 0.12 14 6 -0.05 0.01 0.04 0.02 -0.01 -0.05 0.05 -0.03 -0.04 15 1 -0.05 0.21 -0.15 0.05 -0.18 0.14 0.08 -0.21 0.16 16 1 0.18 -0.16 0.01 -0.14 0.21 0.02 -0.10 0.11 0.00 22 23 24 A A A Frequencies -- 1401.1079 1462.3803 1466.1130 Red. masses -- 1.2352 1.2499 1.2666 Frc consts -- 1.4287 1.5749 1.6041 IR Inten -- 0.8826 0.2946 0.4510 Raman Activ -- 16.5890 30.9459 31.0246 Depolar (P) -- 0.6679 0.7499 0.2451 Depolar (U) -- 0.8009 0.8571 0.3937 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 -0.04 0.03 0.03 -0.07 0.05 0.05 2 1 -0.07 -0.06 0.03 -0.18 -0.11 0.07 -0.31 -0.18 0.10 3 1 0.20 -0.02 -0.11 0.02 0.00 -0.02 -0.01 0.01 0.01 4 6 0.00 -0.09 -0.03 0.03 -0.04 -0.01 0.04 -0.05 -0.03 5 1 -0.03 -0.13 0.01 0.35 0.26 -0.11 0.54 0.40 -0.17 6 6 -0.05 0.04 0.00 -0.04 -0.03 -0.01 0.00 -0.01 0.00 7 1 0.55 0.46 0.19 0.11 0.04 0.07 -0.05 -0.06 -0.02 8 1 -0.17 -0.16 -0.10 0.23 0.09 0.08 0.09 0.05 0.03 9 6 0.04 -0.01 0.04 0.02 0.00 0.01 0.02 0.00 -0.01 10 1 -0.49 0.18 0.01 0.06 -0.02 0.01 -0.02 0.02 -0.01 11 1 -0.02 0.03 0.05 -0.24 0.06 0.00 -0.10 0.00 -0.03 12 6 -0.02 -0.01 -0.03 -0.01 -0.03 0.06 0.02 0.02 -0.05 13 1 0.02 0.04 0.01 0.40 -0.53 -0.04 -0.31 0.40 0.02 14 6 0.01 -0.01 0.01 0.00 0.06 -0.07 -0.01 -0.04 0.06 15 1 0.02 0.01 0.01 0.00 0.03 -0.03 -0.01 0.02 -0.01 16 1 0.01 -0.06 -0.01 -0.21 0.29 -0.03 0.15 -0.22 0.02 25 26 27 A A A Frequencies -- 1479.2502 1506.8700 1613.5509 Red. masses -- 1.2491 1.3152 1.1752 Frc consts -- 1.6104 1.7596 1.8027 IR Inten -- 1.2607 3.5056 2.8626 Raman Activ -- 5.9600 3.0801 15.9773 Depolar (P) -- 0.6388 0.7500 0.2886 Depolar (U) -- 0.7796 0.8571 0.4479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 -0.02 0.00 0.01 0.01 -0.01 -0.01 2 1 -0.12 -0.06 0.02 -0.12 -0.08 0.01 -0.19 -0.19 0.04 3 1 0.02 0.00 0.01 -0.11 0.02 0.08 -0.26 0.09 0.15 4 6 0.00 -0.03 -0.03 0.02 0.01 -0.02 0.04 0.03 -0.02 5 1 0.22 0.15 -0.05 0.03 0.00 -0.01 -0.09 -0.10 0.03 6 6 0.07 0.03 -0.02 0.08 0.08 0.05 -0.02 0.01 0.00 7 1 0.05 -0.03 0.04 -0.48 -0.24 -0.23 0.03 -0.05 0.13 8 1 -0.49 -0.20 -0.20 -0.33 -0.20 -0.13 0.08 -0.15 -0.03 9 6 -0.10 0.01 0.03 0.08 -0.06 0.00 0.02 -0.01 0.02 10 1 0.18 -0.08 0.02 -0.57 0.17 -0.08 0.07 -0.01 -0.17 11 1 0.68 -0.12 0.09 -0.17 0.06 0.01 -0.14 -0.07 -0.04 12 6 -0.02 0.01 0.03 -0.02 -0.02 0.02 -0.06 0.08 0.00 13 1 0.12 -0.14 0.00 0.08 -0.09 0.02 0.16 -0.18 -0.06 14 6 0.01 0.00 -0.02 0.00 0.01 -0.02 0.00 0.02 -0.02 15 1 0.01 -0.10 0.06 0.01 0.04 -0.02 0.07 -0.41 0.42 16 1 0.00 0.04 0.00 -0.09 0.10 -0.01 0.34 -0.38 -0.10 28 29 30 A A A Frequencies -- 1618.3210 1648.5165 1649.5448 Red. masses -- 1.1854 1.0901 1.0987 Frc consts -- 1.8291 1.7455 1.7614 IR Inten -- 2.1600 14.1407 4.3970 Raman Activ -- 17.2163 18.5076 6.5522 Depolar (P) -- 0.7045 0.7416 0.6465 Depolar (U) -- 0.8267 0.8516 0.7853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 2 1 0.37 0.37 -0.08 0.08 0.07 -0.01 -0.07 -0.06 0.01 3 1 0.49 -0.18 -0.28 0.09 -0.03 -0.06 -0.08 0.03 0.05 4 6 -0.08 -0.05 0.03 -0.02 0.00 0.00 0.01 0.01 0.00 5 1 0.17 0.19 -0.04 0.03 0.03 0.01 -0.02 -0.01 -0.01 6 6 0.03 0.01 0.01 -0.02 0.06 -0.02 0.01 -0.05 0.01 7 1 -0.14 -0.04 -0.14 -0.05 -0.33 0.44 0.02 0.23 -0.34 8 1 -0.06 0.12 0.03 0.33 -0.42 -0.12 -0.20 0.33 0.11 9 6 0.02 -0.01 0.01 0.00 -0.02 -0.05 0.01 -0.04 -0.05 10 1 -0.03 0.01 -0.10 -0.06 -0.05 0.42 -0.04 -0.08 0.53 11 1 -0.11 -0.02 -0.02 0.10 0.38 0.16 0.08 0.50 0.21 12 6 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 13 1 0.09 -0.10 -0.03 0.00 0.01 0.00 0.05 -0.04 0.00 14 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 15 1 0.04 -0.23 0.23 0.00 -0.02 0.02 0.01 -0.11 0.11 16 1 0.19 -0.21 -0.06 0.02 -0.02 0.00 0.10 -0.10 -0.03 31 32 33 A A A Frequencies -- 1855.3164 1856.2221 3187.2493 Red. masses -- 4.0184 4.0192 1.0634 Frc consts -- 8.1497 8.1593 6.3646 IR Inten -- 6.9591 7.0157 22.0667 Raman Activ -- 23.2320 24.5122 57.5299 Depolar (P) -- 0.1496 0.1560 0.5116 Depolar (U) -- 0.2603 0.2699 0.6769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.32 0.09 -0.13 0.00 0.00 0.00 2 1 0.00 0.01 0.00 -0.21 -0.49 -0.02 -0.01 0.01 0.01 3 1 0.01 -0.01 -0.01 -0.25 0.36 0.20 0.00 -0.01 0.00 4 6 0.01 0.00 0.00 -0.33 -0.13 0.13 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 0.16 0.38 0.02 0.01 0.00 0.00 6 6 -0.01 0.01 0.00 0.04 0.02 -0.01 -0.01 0.04 -0.04 7 1 0.00 0.00 0.03 -0.12 -0.12 0.00 0.24 -0.25 -0.20 8 1 0.02 -0.02 -0.01 0.07 0.10 0.03 -0.13 -0.26 0.74 9 6 -0.03 0.04 -0.01 0.01 0.01 0.00 -0.01 -0.03 -0.01 10 1 -0.12 0.06 0.06 -0.01 0.01 -0.01 0.14 0.42 0.05 11 1 0.12 -0.09 -0.04 -0.02 -0.01 -0.01 -0.01 -0.04 0.06 12 6 0.20 -0.32 0.07 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.28 0.20 0.23 -0.01 0.01 0.01 0.00 0.00 0.00 14 6 -0.16 0.30 -0.10 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.12 -0.16 0.43 0.00 0.00 0.01 0.00 0.00 0.00 16 1 0.36 -0.26 -0.28 0.01 -0.01 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3196.1632 3237.5711 3251.0229 Red. masses -- 1.0640 1.0966 1.0978 Frc consts -- 6.4042 6.7725 6.8361 IR Inten -- 32.0793 23.0640 19.7030 Raman Activ -- 145.9832 98.3532 33.6886 Depolar (P) -- 0.1225 0.5735 0.6046 Depolar (U) -- 0.2182 0.7289 0.7536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 0.02 0.01 0.01 -0.01 -0.01 3 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.01 0.01 0.01 -0.05 0.06 0.04 0.02 -0.02 -0.01 6 6 0.00 -0.02 0.03 -0.05 0.04 0.06 0.02 -0.01 -0.03 7 1 -0.03 0.03 0.03 0.53 -0.56 -0.40 -0.18 0.18 0.13 8 1 0.07 0.15 -0.42 0.04 0.11 -0.27 -0.03 -0.08 0.22 9 6 -0.02 -0.05 -0.04 0.01 0.03 -0.02 0.02 0.05 -0.06 10 1 0.25 0.74 0.08 -0.09 -0.25 -0.04 -0.10 -0.29 -0.05 11 1 -0.06 -0.18 0.37 -0.04 -0.11 0.25 -0.11 -0.34 0.77 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 -0.01 0.02 0.01 0.02 -0.04 0.04 0.07 -0.15 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 16 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.03 37 38 39 A A A Frequencies -- 3301.4172 3307.7406 3315.6994 Red. masses -- 1.0747 1.0609 1.0790 Frc consts -- 6.9012 6.8389 6.9892 IR Inten -- 22.1212 13.4590 5.1659 Raman Activ -- 27.6226 65.8537 125.1313 Depolar (P) -- 0.7458 0.1160 0.1398 Depolar (U) -- 0.8544 0.2079 0.2453 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.01 0.03 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.41 -0.52 -0.33 0.00 0.00 0.00 3 1 0.00 -0.01 0.00 0.24 0.59 0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.00 0.11 -0.15 -0.09 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.03 -0.03 -0.02 0.00 0.00 0.00 8 1 0.00 0.01 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.02 9 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.07 0.01 0.00 0.00 0.00 0.01 0.04 0.01 11 1 0.02 0.06 -0.13 0.00 0.00 0.00 0.01 0.01 -0.03 12 6 -0.02 -0.03 0.06 0.00 0.00 0.00 0.00 -0.03 0.04 13 1 0.20 0.31 -0.73 0.00 0.00 -0.01 0.12 0.19 -0.45 14 6 0.02 -0.03 0.00 0.00 0.00 0.00 -0.02 0.05 -0.03 15 1 -0.30 0.21 0.25 0.00 0.00 0.00 0.33 -0.23 -0.27 16 1 0.07 0.12 -0.28 0.00 0.00 0.00 -0.16 -0.28 0.63 40 41 42 A A A Frequencies -- 3333.9388 3384.3419 3386.3339 Red. masses -- 1.0936 1.1132 1.1142 Frc consts -- 7.1618 7.5124 7.5277 IR Inten -- 4.2820 23.1562 21.1854 Raman Activ -- 71.6972 60.7201 69.4401 Depolar (P) -- 0.3177 0.5759 0.6129 Depolar (U) -- 0.4822 0.7309 0.7600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.00 -0.09 -0.02 0.00 0.00 0.00 2 1 0.18 -0.22 -0.15 -0.34 0.40 0.26 0.01 -0.01 -0.01 3 1 -0.03 -0.06 0.00 0.30 0.70 0.04 -0.01 -0.02 0.00 4 6 0.05 -0.05 -0.04 0.01 -0.02 -0.01 0.00 0.00 0.00 5 1 -0.51 0.67 0.41 -0.14 0.18 0.11 0.01 -0.01 -0.01 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.04 0.03 -0.01 0.02 0.01 0.00 0.00 0.00 8 1 -0.01 -0.02 0.04 0.00 -0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 13 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.04 -0.06 0.14 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.08 15 1 0.00 0.00 0.00 -0.02 0.01 0.02 -0.52 0.37 0.41 16 1 0.00 0.00 0.00 0.00 -0.01 0.02 -0.13 -0.26 0.55 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 257.53745 935.016881087.45510 X 0.99995 -0.00733 -0.00732 Y 0.00731 0.99997 -0.00336 Z 0.00734 0.00330 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33632 0.09263 0.07965 Rotational constants (GHZ): 7.00768 1.93017 1.65960 Zero-point vibrational energy 402161.6 (Joules/Mol) 96.11893 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.29 151.09 187.85 418.31 548.94 (Kelvin) 643.16 727.32 976.88 1095.71 1274.44 1299.03 1497.28 1533.41 1557.54 1597.84 1602.62 1678.35 1681.34 1758.68 1825.95 1976.03 2015.88 2104.04 2109.41 2128.31 2168.05 2321.54 2328.40 2371.84 2373.32 2669.38 2670.69 4585.74 4598.56 4658.14 4677.49 4750.00 4759.09 4770.55 4796.79 4869.31 4872.17 Zero-point correction= 0.153175 (Hartree/Particle) Thermal correction to Energy= 0.160014 Thermal correction to Enthalpy= 0.160959 Thermal correction to Gibbs Free Energy= 0.122022 Sum of electronic and zero-point Energies= -231.539486 Sum of electronic and thermal Energies= -231.532647 Sum of electronic and thermal Enthalpies= -231.531703 Sum of electronic and thermal Free Energies= -231.570640 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.411 23.266 81.950 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.062 Vibrational 98.633 17.304 15.758 Vibration 1 0.599 1.966 4.029 Vibration 2 0.605 1.945 3.359 Vibration 3 0.612 1.923 2.938 Vibration 4 0.687 1.691 1.470 Vibration 5 0.751 1.510 1.033 Vibration 6 0.806 1.367 0.805 Vibration 7 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.748365D-56 -56.125886 -129.234629 Total V=0 0.213646D+15 14.329694 32.995341 Vib (Bot) 0.139777D-68 -68.854566 -158.543496 Vib (Bot) 1 0.276410D+01 0.441553 1.016714 Vib (Bot) 2 0.195239D+01 0.290566 0.669053 Vib (Bot) 3 0.156120D+01 0.193459 0.445455 Vib (Bot) 4 0.657483D+00 -0.182115 -0.419336 Vib (Bot) 5 0.473387D+00 -0.324783 -0.747841 Vib (Bot) 6 0.384549D+00 -0.415049 -0.955685 Vib (Bot) 7 0.323528D+00 -0.490088 -1.128468 Vib (V=0) 0.399039D+02 1.601015 3.686474 Vib (V=0) 1 0.330896D+01 0.519691 1.196633 Vib (V=0) 2 0.251540D+01 0.400606 0.922430 Vib (V=0) 3 0.213931D+01 0.330274 0.760484 Vib (V=0) 4 0.132601D+01 0.122545 0.282171 Vib (V=0) 5 0.118855D+01 0.075016 0.172731 Vib (V=0) 6 0.113078D+01 0.053376 0.122904 Vib (V=0) 7 0.109554D+01 0.039629 0.091250 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.183182D+06 5.262882 12.118234 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000466 -0.000001144 -0.000000181 2 1 -0.000000002 0.000000412 -0.000000461 3 1 0.000000062 -0.000000274 0.000000382 4 6 0.000001710 -0.000002756 0.000000255 5 1 -0.000000299 -0.000000058 -0.000002057 6 6 -0.000006015 -0.000001348 0.000008167 7 1 -0.000000529 0.000000769 0.000000477 8 1 -0.000002355 0.000002189 0.000000246 9 6 0.000002861 0.000000037 -0.000002849 10 1 0.000001234 0.000000409 0.000000805 11 1 0.000002239 -0.000001556 -0.000002511 12 6 0.000000096 0.000006319 0.000000665 13 1 0.000000947 -0.000000771 -0.000002275 14 6 0.000000149 -0.000001847 -0.000002754 15 1 0.000000194 -0.000000732 -0.000000403 16 1 0.000000175 0.000000349 0.000002493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008167 RMS 0.000002193 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009981 RMS 0.000002009 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 --- 0.00212 0.00281 0.00380 0.02457 0.02479 Eigenvalues --- 0.03698 0.03742 0.04738 0.05150 0.05211 Eigenvalues --- 0.05242 0.05308 0.05568 0.08698 0.09563 Eigenvalues --- 0.12580 0.12753 0.12952 0.13510 0.14105 Eigenvalues --- 0.14485 0.15824 0.15930 0.19656 0.20114 Eigenvalues --- 0.23364 0.24190 0.30013 0.32766 0.33536 Eigenvalues --- 0.36310 0.36559 0.37403 0.37705 0.38806 Eigenvalues --- 0.39392 0.39554 0.39604 0.39926 0.39954 Eigenvalues --- 0.74091 0.74211 Angle between quadratic step and forces= 74.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014009 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 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R2 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R3 2.48746 0.00000 0.00000 0.00000 0.00000 2.48746 R4 2.03160 0.00000 0.00000 0.00000 0.00000 2.03160 R5 2.85056 0.00000 0.00000 -0.00001 -0.00001 2.85055 R6 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R7 2.05446 0.00000 0.00000 -0.00001 -0.00001 2.05445 R8 2.93520 0.00001 0.00000 0.00003 0.00003 2.93524 R9 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R10 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R11 2.85206 0.00000 0.00000 0.00000 0.00000 2.85207 R12 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R13 2.48778 0.00000 0.00000 0.00000 0.00000 2.48777 R14 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R15 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 A1 2.02915 0.00000 0.00000 0.00000 0.00000 2.02915 A2 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A3 2.12541 0.00000 0.00000 0.00000 0.00000 2.12540 A4 2.09287 0.00000 0.00000 0.00001 0.00001 2.09288 A5 2.17352 0.00000 0.00000 0.00000 0.00000 2.17352 A6 2.01668 0.00000 0.00000 -0.00001 -0.00001 2.01667 A7 1.91541 0.00000 0.00000 0.00000 0.00000 1.91542 A8 1.91510 0.00000 0.00000 -0.00001 -0.00001 1.91509 A9 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A10 1.87679 0.00000 0.00000 0.00000 0.00000 1.87680 A11 1.90800 0.00000 0.00000 -0.00001 -0.00001 1.90800 A12 1.89614 0.00000 0.00000 0.00001 0.00001 1.89615 A13 1.89296 0.00000 0.00000 -0.00001 -0.00001 1.89295 A14 1.90569 0.00000 0.00000 0.00001 0.00001 1.90570 A15 1.95240 0.00001 0.00000 0.00004 0.00004 1.95244 A16 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A17 1.90360 0.00000 0.00000 -0.00002 -0.00002 1.90358 A18 1.92482 0.00000 0.00000 -0.00001 -0.00001 1.92481 A19 2.01231 0.00000 0.00000 0.00000 0.00000 2.01232 A20 2.18217 0.00000 0.00000 0.00001 0.00001 2.18218 A21 2.08869 0.00000 0.00000 -0.00001 -0.00001 2.08868 A22 2.12659 0.00000 0.00000 -0.00001 -0.00001 2.12658 A23 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A24 2.03113 0.00000 0.00000 0.00000 0.00000 2.03113 D1 3.13595 0.00000 0.00000 -0.00002 -0.00002 3.13593 D2 0.01138 0.00000 0.00000 -0.00002 -0.00002 0.01136 D3 -0.00716 0.00000 0.00000 -0.00002 -0.00002 -0.00718 D4 -3.13173 0.00000 0.00000 -0.00002 -0.00002 -3.13175 D5 -0.01086 0.00000 0.00000 0.00017 0.00017 -0.01069 D6 -2.06950 0.00000 0.00000 0.00017 0.00017 -2.06934 D7 2.10901 0.00000 0.00000 0.00016 0.00016 2.10917 D8 -3.13609 0.00000 0.00000 0.00017 0.00017 -3.13593 D9 1.08845 0.00000 0.00000 0.00017 0.00017 1.08861 D10 -1.01623 0.00000 0.00000 0.00016 0.00016 -1.01607 D11 -3.00151 0.00000 0.00000 -0.00009 -0.00009 -3.00160 D12 -0.95406 0.00000 0.00000 -0.00010 -0.00010 -0.95416 D13 1.18144 0.00000 0.00000 -0.00009 -0.00009 1.18135 D14 -0.87737 0.00000 0.00000 -0.00009 -0.00009 -0.87746 D15 1.17008 0.00000 0.00000 -0.00010 -0.00010 1.16998 D16 -2.97761 0.00000 0.00000 -0.00009 -0.00009 -2.97769 D17 1.16598 0.00000 0.00000 -0.00009 -0.00009 1.16589 D18 -3.06975 0.00000 0.00000 -0.00010 -0.00010 -3.06985 D19 -0.93426 0.00000 0.00000 -0.00008 -0.00008 -0.93434 D20 1.08989 0.00000 0.00000 0.00031 0.00031 1.09020 D21 -2.04589 0.00000 0.00000 0.00024 0.00024 -2.04566 D22 -1.00413 0.00000 0.00000 0.00031 0.00031 -1.00382 D23 2.14327 0.00000 0.00000 0.00024 0.00024 2.14351 D24 -3.06877 0.00000 0.00000 0.00034 0.00034 -3.06843 D25 0.07863 0.00000 0.00000 0.00027 0.00027 0.07890 D26 3.13892 0.00000 0.00000 0.00005 0.00005 3.13897 D27 -0.00594 0.00000 0.00000 0.00008 0.00008 -0.00587 D28 0.00337 0.00000 0.00000 -0.00002 -0.00002 0.00335 D29 -3.14149 0.00000 0.00000 0.00001 0.00001 -3.14149 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000565 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-1.966025D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0751 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5085 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0872 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5532 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5092 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0773 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2618 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9614 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7768 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9125 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.5336 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5473 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7452 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.727 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.7731 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.5324 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.3204 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.6407 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.4589 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.1878 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.8643 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.8764 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.0682 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.2841 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.2969 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.0293 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6729 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8445 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7803 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.375 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.6768 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.6522 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.4103 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.4349 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -0.622 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -118.5738 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 120.8373 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -179.6849 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 62.3633 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -58.2255 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -171.9739 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -54.6635 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.6912 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -50.2695 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 67.0409 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -170.6043 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 66.8058 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -175.8838 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -53.529 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 62.4461 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -117.2211 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.5324 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.8004 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -175.8276 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 4.5053 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.847 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.3405 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.1933 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9942 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RHF|3-21G|C6H10|HW2413|02-Dec-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-0.9338264828,-0.4420740129,3.7793955881|H,-1 .9342496216,-0.7594285226,3.5477746482|H,-0.8417960762,0.4758217865,4. 3283608789|C,0.1207943532,-1.1392719225,3.4128485025|H,1.1070447709,-0 .7882976701,3.6576364698|C,0.064362717,-2.4280831384,2.6310498703|H,-0 .9686571473,-2.690666416,2.4316535863|H,0.4993542386,-3.232914935,3.21 8391493|C,0.8359709137,-2.3210633646,1.2872746146|H,0.6431581703,-3.21 96024343,0.7072862389|H,0.4575633414,-1.47507949,0.7256955081|C,2.3233 696724,-2.1829580086,1.5026788719|H,2.7968448159,-3.0169913525,1.99328 27537|C,3.0450929834,-1.1413937954,1.1457989267|H,4.1022290943,-1.0960 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Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 02 12:55:16 2015.