Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6632. 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 19-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excis e1_3_product_PM6_jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.6192 -1.87306 0. C 0.71394 -1.87306 0.00009 H -1.18404 -0.94017 -0.00041 H 1.27879 -0.94017 -0.00019 C 0.81636 -4.449 -0.00002 H 1.44228 -5.18617 -0.54332 H 0.77282 -4.81763 1.04525 C 1.55827 -3.104 0.0006 H 1.8471 -2.85223 -1.04349 H 2.51777 -3.22281 0.55029 C -0.72161 -4.44901 0.00012 H -1.06291 -5.02972 0.8814 H -1.06305 -5.02922 -0.88143 C -1.46352 -3.104 0.00056 H -2.13641 -3.0648 0.88522 H -2.1376 -3.06489 -0.88318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3331 estimate D2E/DX2 ! ! R2 R(1,3) 1.0906 estimate D2E/DX2 ! ! R3 R(1,14) 1.4927 estimate D2E/DX2 ! ! R4 R(2,4) 1.0906 estimate D2E/DX2 ! ! R5 R(2,8) 1.4927 estimate D2E/DX2 ! ! R6 R(5,6) 1.1092 estimate D2E/DX2 ! ! R7 R(5,7) 1.1092 estimate D2E/DX2 ! ! R8 R(5,8) 1.5361 estimate D2E/DX2 ! ! R9 R(5,11) 1.538 estimate D2E/DX2 ! ! R10 R(8,9) 1.1122 estimate D2E/DX2 ! ! R11 R(8,10) 1.1122 estimate D2E/DX2 ! ! R12 R(11,12) 1.1092 estimate D2E/DX2 ! ! R13 R(11,13) 1.1092 estimate D2E/DX2 ! ! R14 R(11,14) 1.5361 estimate D2E/DX2 ! ! R15 R(14,15) 1.1122 estimate D2E/DX2 ! ! R16 R(14,16) 1.1122 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.1941 estimate D2E/DX2 ! ! A2 A(2,1,14) 124.4471 estimate D2E/DX2 ! ! A3 A(3,1,14) 114.3588 estimate D2E/DX2 ! ! A4 A(1,2,4) 121.1942 estimate D2E/DX2 ! ! A5 A(1,2,8) 124.447 estimate D2E/DX2 ! ! A6 A(4,2,8) 114.3588 estimate D2E/DX2 ! ! A7 A(6,5,7) 105.2399 estimate D2E/DX2 ! ! A8 A(6,5,8) 108.0336 estimate D2E/DX2 ! ! A9 A(6,5,11) 124.3555 estimate D2E/DX2 ! ! A10 A(7,5,8) 108.0339 estimate D2E/DX2 ! ! A11 A(7,5,11) 87.7453 estimate D2E/DX2 ! ! A12 A(8,5,11) 118.8813 estimate D2E/DX2 ! ! A13 A(2,8,5) 116.6717 estimate D2E/DX2 ! ! A14 A(2,8,9) 87.7017 estimate D2E/DX2 ! ! A15 A(2,8,10) 125.1882 estimate D2E/DX2 ! ! A16 A(5,8,9) 108.8613 estimate D2E/DX2 ! ! A17 A(5,8,10) 108.8657 estimate D2E/DX2 ! ! A18 A(9,8,10) 105.315 estimate D2E/DX2 ! ! A19 A(5,11,12) 107.9246 estimate D2E/DX2 ! ! A20 A(5,11,13) 107.9238 estimate D2E/DX2 ! ! A21 A(5,11,14) 118.8812 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.2401 estimate D2E/DX2 ! ! A23 A(12,11,14) 108.0333 estimate D2E/DX2 ! ! A24 A(13,11,14) 108.034 estimate D2E/DX2 ! ! A25 A(1,14,11) 116.6717 estimate D2E/DX2 ! ! A26 A(1,14,15) 108.2676 estimate D2E/DX2 ! ! A27 A(1,14,16) 108.2721 estimate D2E/DX2 ! ! A28 A(11,14,15) 108.864 estimate D2E/DX2 ! ! A29 A(11,14,16) 108.8628 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.3148 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0033 estimate D2E/DX2 ! ! D2 D(3,1,2,8) -179.9985 estimate D2E/DX2 ! ! D3 D(14,1,2,4) -179.9905 estimate D2E/DX2 ! ! D4 D(14,1,2,8) 0.0077 estimate D2E/DX2 ! ! D5 D(2,1,14,11) -0.0489 estimate D2E/DX2 ! ! D6 D(2,1,14,15) 123.1015 estimate D2E/DX2 ! ! D7 D(2,1,14,16) -123.2016 estimate D2E/DX2 ! ! D8 D(3,1,14,11) 179.9569 estimate D2E/DX2 ! ! D9 D(3,1,14,15) -56.8926 estimate D2E/DX2 ! ! D10 D(3,1,14,16) 56.8043 estimate D2E/DX2 ! ! D11 D(1,2,8,5) 0.0443 estimate D2E/DX2 ! ! D12 D(1,2,8,9) 110.0372 estimate D2E/DX2 ! ! D13 D(1,2,8,10) -142.7967 estimate D2E/DX2 ! ! D14 D(4,2,8,5) -179.9573 estimate D2E/DX2 ! ! D15 D(4,2,8,9) -69.9644 estimate D2E/DX2 ! ! D16 D(4,2,8,10) 37.2016 estimate D2E/DX2 ! ! D17 D(6,5,8,2) 148.9702 estimate D2E/DX2 ! ! D18 D(6,5,8,9) 51.8367 estimate D2E/DX2 ! ! D19 D(6,5,8,10) -62.4745 estimate D2E/DX2 ! ! D20 D(7,5,8,2) -97.6565 estimate D2E/DX2 ! ! D21 D(7,5,8,9) 165.21 estimate D2E/DX2 ! ! D22 D(7,5,8,10) 50.8988 estimate D2E/DX2 ! ! D23 D(11,5,8,2) -0.0518 estimate D2E/DX2 ! ! D24 D(11,5,8,9) -97.1853 estimate D2E/DX2 ! ! D25 D(11,5,8,10) 148.5035 estimate D2E/DX2 ! ! D26 D(6,5,11,12) 93.0046 estimate D2E/DX2 ! ! D27 D(6,5,11,13) -20.2608 estimate D2E/DX2 ! ! D28 D(6,5,11,14) -143.6282 estimate D2E/DX2 ! ! D29 D(7,5,11,12) -13.9575 estimate D2E/DX2 ! ! D30 D(7,5,11,13) -127.2229 estimate D2E/DX2 ! ! D31 D(7,5,11,14) 109.4097 estimate D2E/DX2 ! ! D32 D(8,5,11,12) -123.3544 estimate D2E/DX2 ! ! D33 D(8,5,11,13) 123.3801 estimate D2E/DX2 ! ! D34 D(8,5,11,14) 0.0127 estimate D2E/DX2 ! ! D35 D(5,11,14,1) 0.036 estimate D2E/DX2 ! ! D36 D(5,11,14,15) -122.8059 estimate D2E/DX2 ! ! D37 D(5,11,14,16) 122.8831 estimate D2E/DX2 ! ! D38 D(12,11,14,1) 123.3496 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 0.5076 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -113.8033 estimate D2E/DX2 ! ! D41 D(13,11,14,1) -123.277 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 113.881 estimate D2E/DX2 ! ! D43 D(13,11,14,16) -0.4299 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619195 -1.873065 0.000000 2 6 0 0.713941 -1.873063 0.000089 3 1 0 -1.184044 -0.940175 -0.000406 4 1 0 1.278788 -0.940173 -0.000188 5 6 0 0.816362 -4.449005 -0.000017 6 1 0 1.442276 -5.186173 -0.543322 7 1 0 0.772815 -4.817632 1.045249 8 6 0 1.558269 -3.104002 0.000599 9 1 0 1.847102 -2.852232 -1.043488 10 1 0 2.517771 -3.222813 0.550290 11 6 0 -0.721611 -4.449008 0.000117 12 1 0 -1.062912 -5.029719 0.881395 13 1 0 -1.063051 -5.029225 -0.881433 14 6 0 -1.463521 -3.104004 0.000563 15 1 0 -2.136411 -3.064796 0.885219 16 1 0 -2.137596 -3.064891 -0.883184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333136 0.000000 3 H 1.090568 2.114859 0.000000 4 H 2.114859 1.090567 2.462832 0.000000 5 C 2.948947 2.577977 4.038999 3.539172 0.000000 6 H 3.939740 3.435472 5.022033 4.283718 1.109219 7 H 3.420631 3.125110 4.467367 4.047671 1.109218 8 C 2.501311 1.492682 3.493198 2.181803 1.536053 9 H 2.851361 1.825344 3.732537 2.251095 2.168165 10 H 3.459074 2.319127 4.383736 2.654911 2.168220 11 C 2.577978 2.948949 3.539174 4.039000 1.537973 12 H 3.307296 3.728054 4.185286 4.794281 2.155409 13 H 3.306853 3.727753 4.184636 4.793866 2.155398 14 C 1.492681 2.501311 2.181803 3.493197 2.647054 15 H 2.122682 3.213750 2.491054 4.118441 3.379134 16 H 2.122735 3.214326 2.490578 4.118955 3.379589 6 7 8 9 10 6 H 0.000000 7 H 1.762827 0.000000 8 C 2.155166 2.155171 0.000000 9 H 2.421018 3.062632 1.112174 0.000000 10 H 2.491477 2.415223 1.112169 1.768405 0.000000 11 C 2.349712 1.860509 2.647054 3.199546 3.507113 12 H 2.886220 1.855188 3.369685 4.112761 4.024404 13 H 2.532907 2.669697 3.369834 3.637932 4.258549 14 C 3.615923 3.004844 3.021790 3.480468 4.020821 15 H 4.398633 3.400241 3.799309 4.430967 4.668892 16 H 4.175025 3.906591 3.800266 3.993587 4.873626 11 12 13 14 15 11 C 0.000000 12 H 1.109217 0.000000 13 H 1.109217 1.762828 0.000000 14 C 1.536055 2.155164 2.155173 0.000000 15 H 2.168204 2.239048 2.851691 1.112176 0.000000 16 H 2.168182 2.851181 2.239031 1.112167 1.768403 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 0.616164 1.350145 -0.016660 2 6 0 -0.716128 1.304121 -0.028134 3 1 0 1.148585 2.301854 -0.027382 4 1 0 -1.312687 2.216828 -0.048633 5 6 0 -0.729941 -1.273456 0.015144 6 1 0 -1.335078 -2.022564 0.565610 7 1 0 -0.664214 -1.657863 -1.023256 8 6 0 -1.517606 0.044933 -0.014806 9 1 0 -1.824437 0.304081 1.022318 10 1 0 -2.467401 -0.116148 -0.570560 11 6 0 0.807060 -1.220365 0.028144 12 1 0 1.176147 -1.803666 -0.840128 13 1 0 1.160185 -1.773561 0.922370 14 6 0 1.502272 0.149253 0.011035 15 1 0 2.181461 0.196804 -0.868383 16 1 0 2.166513 0.226451 0.899709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6103229 4.4864817 2.4019503 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.164380903457 2.551404216116 -0.031483390232 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.353285973430 2.464432357137 -0.053165935644 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 2.170511498789 4.349874379345 -0.051745139147 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -2.480618747013 4.189197891004 -0.091902598834 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -1.379389324948 -2.406482357967 0.028617789372 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -2.522931644455 -3.822092230713 1.068847408310 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -1.255182962958 -3.132906766066 -1.933673935279 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -2.867859288485 0.084910135488 -0.027980103439 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -3.447685480828 0.574628995985 1.931901816426 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.662712808503 -0.219488638477 -1.078202081866 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 1.525122427607 -2.306156049804 0.053184721870 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 2.222595492517 -3.408435381591 -1.587612665840 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.192431616921 -3.351545184006 1.743027216791 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.838883445971 0.282046855878 0.020854027384 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 4.122363115316 0.371906422714 -1.641005885279 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 4.094116779186 0.427929570716 1.700203208850 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6463234884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.381244130984E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0018 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.06949 -0.96214 -0.95288 -0.79995 -0.76871 Alpha occ. eigenvalues -- -0.61104 -0.60026 -0.58875 -0.53171 -0.51476 Alpha occ. eigenvalues -- -0.48343 -0.47623 -0.46511 -0.42361 -0.40580 Alpha occ. eigenvalues -- -0.38268 -0.33684 Alpha virt. eigenvalues -- 0.05817 0.14848 0.15231 0.16541 0.17168 Alpha virt. eigenvalues -- 0.17985 0.20117 0.21193 0.21827 0.22275 Alpha virt. eigenvalues -- 0.22898 0.23080 0.23712 0.23960 0.24112 Alpha virt. eigenvalues -- 0.24452 0.24715 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06949 -0.96214 -0.95288 -0.79995 -0.76871 1 1 C 1S 0.34074 0.10282 0.47110 -0.21699 -0.27758 2 1PX -0.06339 -0.20928 0.00352 0.23408 -0.20854 3 1PY -0.08985 0.08197 -0.01379 -0.17105 -0.01310 4 1PZ 0.00301 0.00174 0.00015 0.01274 0.00459 5 2 C 1S 0.35556 0.42751 0.21553 -0.19652 0.27429 6 1PX 0.05913 -0.05373 0.20134 -0.23717 -0.20283 7 1PY -0.08881 -0.03631 0.09308 -0.18744 0.01592 8 1PZ 0.00975 0.01410 -0.00267 0.01884 0.01060 9 3 H 1S 0.10941 0.03186 0.21218 -0.11713 -0.19421 10 4 H 1S 0.11690 0.19588 0.08334 -0.10383 0.19807 11 5 C 1S 0.36283 -0.06040 -0.43403 -0.18517 -0.34730 12 1PX 0.04642 -0.16302 0.02765 -0.16938 0.19652 13 1PY 0.07141 0.09926 0.00719 0.16221 0.04612 14 1PZ -0.02045 0.01894 0.02815 0.04268 0.02908 15 6 H 1S 0.12956 -0.01232 -0.20079 -0.08134 -0.22839 16 7 H 1S 0.17151 -0.06593 -0.21414 -0.14666 -0.16759 17 8 C 1S 0.35626 0.37757 -0.26435 0.36728 0.02189 18 1PX 0.09260 0.00283 0.01884 -0.13293 -0.00533 19 1PY 0.00167 0.12111 0.14484 0.01977 0.30088 20 1PZ 0.01850 0.03363 -0.00593 0.04234 0.03151 21 9 H 1S 0.16198 0.20344 -0.10632 0.20751 0.06960 22 10 H 1S 0.12353 0.15310 -0.13579 0.21364 -0.02180 23 11 C 1S 0.36667 -0.41702 -0.14973 -0.16466 0.35239 24 1PX -0.04777 -0.06561 0.14675 0.16589 0.18962 25 1PY 0.06358 -0.01868 0.11284 0.17580 -0.05422 26 1PZ -0.01133 0.00857 0.01436 0.02218 0.02032 27 12 H 1S 0.15290 -0.20114 -0.08194 -0.10711 0.20048 28 13 H 1S 0.14174 -0.19140 -0.06545 -0.08147 0.21835 29 14 C 1S 0.34363 -0.34910 0.32033 0.37101 -0.06616 30 1PX -0.08807 -0.02658 -0.01289 0.13819 0.00369 31 1PY -0.01439 0.11330 0.14434 0.00591 -0.29529 32 1PZ -0.00196 0.00072 0.00048 0.00944 0.01193 33 15 H 1S 0.13291 -0.16417 0.14283 0.20839 -0.03977 34 16 H 1S 0.13159 -0.16169 0.14551 0.21616 -0.03316 6 7 8 9 10 O O O O O Eigenvalues -- -0.61104 -0.60026 -0.58875 -0.53171 -0.51476 1 1 C 1S 0.00269 0.24567 -0.10884 0.01741 -0.01276 2 1PX 0.17129 0.13748 -0.08063 0.39683 0.09801 3 1PY 0.37685 0.14883 -0.05228 -0.03700 -0.02129 4 1PZ -0.00865 0.07430 0.14431 0.05055 0.08155 5 2 C 1S 0.01525 -0.24567 0.09837 -0.02144 0.02368 6 1PX -0.20602 0.17064 -0.04609 -0.35955 -0.12979 7 1PY 0.37592 -0.12113 0.08083 -0.13795 0.04136 8 1PZ -0.01030 0.07983 0.12824 0.09801 -0.09939 9 3 H 1S 0.27181 0.25472 -0.11420 0.12883 0.01558 10 4 H 1S 0.28979 -0.25617 0.11082 0.04852 0.09493 11 5 C 1S -0.00098 -0.15493 0.15803 0.01711 -0.00778 12 1PX -0.13690 0.03174 -0.07529 0.34264 0.18199 13 1PY -0.24919 0.12609 -0.11712 -0.09642 0.07330 14 1PZ 0.00663 0.19581 0.33934 -0.01377 -0.30188 15 6 H 1S 0.15891 -0.07613 0.27555 -0.07891 -0.22469 16 7 H 1S 0.05916 -0.22480 -0.13849 0.05386 0.16903 17 8 C 1S -0.00232 0.17282 -0.13712 -0.02883 0.03742 18 1PX -0.32655 -0.18140 0.13715 0.11938 -0.06767 19 1PY -0.00916 -0.07919 0.00792 0.35559 0.02662 20 1PZ -0.02425 0.13276 0.23760 0.23337 -0.42795 21 9 H 1S 0.05634 0.18231 0.06622 0.17397 -0.25076 22 10 H 1S 0.18699 0.14728 -0.22739 -0.20740 0.22034 23 11 C 1S -0.00470 0.19892 -0.06255 0.00095 0.00133 24 1PX 0.14281 0.07879 -0.04268 -0.32218 -0.14976 25 1PY -0.23498 -0.15075 0.06026 -0.16061 0.05485 26 1PZ -0.00597 0.22383 0.41083 -0.06947 0.18898 27 12 H 1S 0.11849 0.04144 -0.28597 0.02604 -0.16590 28 13 H 1S 0.10513 0.28332 0.16998 -0.05772 0.06024 29 14 C 1S -0.00499 -0.19286 0.08242 -0.02366 0.01554 30 1PX 0.31304 -0.19475 0.09252 -0.02608 -0.05367 31 1PY 0.01975 0.04762 -0.02903 0.33775 0.07106 32 1PZ -0.00525 0.16123 0.33341 -0.03140 0.44429 33 15 H 1S 0.13123 -0.25450 -0.10365 0.00540 -0.27355 34 16 H 1S 0.12295 -0.07830 0.25737 -0.02523 0.24937 11 12 13 14 15 O O O O O Eigenvalues -- -0.48343 -0.47623 -0.46511 -0.42361 -0.40580 1 1 C 1S -0.06401 -0.01855 -0.03239 -0.03263 -0.01029 2 1PX 0.10056 -0.16169 0.03042 -0.30031 0.03664 3 1PY 0.37176 0.17109 0.15099 0.02305 -0.32821 4 1PZ 0.02991 0.19462 -0.24392 -0.00278 0.05644 5 2 C 1S -0.06719 0.01862 0.05924 -0.03751 0.01150 6 1PX -0.11090 0.16394 -0.05431 0.30049 -0.00337 7 1PY 0.23552 -0.21594 -0.22139 0.09273 0.32309 8 1PZ 0.06657 0.17287 -0.26289 0.07295 0.05943 9 3 H 1S 0.25064 0.04343 0.10224 -0.13132 -0.24689 10 4 H 1S 0.15896 -0.20890 -0.08670 -0.10212 0.25283 11 5 C 1S 0.09099 -0.02860 0.04776 0.00758 0.00325 12 1PX 0.11032 -0.10095 0.00772 0.41523 -0.06100 13 1PY 0.44514 0.08457 0.19434 -0.00960 0.34829 14 1PZ -0.01132 -0.24990 0.12086 -0.01202 0.05380 15 6 H 1S -0.22296 -0.12525 -0.03502 -0.17232 -0.15307 16 7 H 1S -0.06556 0.15794 -0.12749 0.01213 -0.12387 17 8 C 1S 0.02589 0.04688 0.09407 -0.00712 0.00157 18 1PX 0.19752 0.23278 0.33626 -0.33864 0.04135 19 1PY -0.26281 -0.00205 0.01144 -0.01930 -0.39778 20 1PZ 0.15977 0.13792 -0.26337 0.12243 0.05666 21 9 H 1S 0.04965 0.07136 -0.22803 0.16568 -0.02208 22 10 H 1S -0.15451 -0.17587 -0.06255 0.18205 -0.01641 23 11 C 1S 0.07027 -0.08612 -0.01856 -0.00392 -0.00152 24 1PX -0.12263 0.13955 -0.03467 -0.40178 -0.02569 25 1PY 0.33706 -0.25262 -0.23352 -0.03697 -0.34250 26 1PZ -0.04441 -0.20676 0.30535 0.12572 -0.05957 27 12 H 1S -0.10360 0.22255 -0.11292 -0.17664 0.18475 28 13 H 1S -0.14858 -0.04173 0.26488 -0.00932 0.09514 29 14 C 1S -0.00287 -0.06851 -0.07203 0.01121 -0.00465 30 1PX 0.02343 0.38666 0.30854 0.30598 -0.01288 31 1PY -0.28077 0.00113 0.08926 0.02307 0.39873 32 1PZ -0.01852 0.28983 -0.22502 -0.11965 0.00094 33 15 H 1S 0.01272 -0.02970 0.24835 0.23864 0.00508 34 16 H 1S -0.01653 0.31719 -0.02754 0.07892 0.01420 16 17 18 19 20 O O V V V Eigenvalues -- -0.38268 -0.33684 0.05817 0.14848 0.15231 1 1 C 1S -0.01901 -0.00588 -0.00397 -0.08528 0.06703 2 1PX -0.03677 0.01432 0.01532 -0.12411 0.12855 3 1PY 0.06165 0.03292 -0.01000 0.24076 -0.05065 4 1PZ -0.02995 0.61856 -0.68381 -0.01440 -0.00297 5 2 C 1S 0.02068 0.04333 0.03191 -0.06980 -0.07519 6 1PX 0.01103 -0.05640 -0.03154 0.05538 0.14636 7 1PY -0.06084 -0.07357 -0.03134 0.22501 0.14626 8 1PZ -0.14355 0.57379 0.69681 0.02276 0.00985 9 3 H 1S 0.02228 0.03084 0.01171 -0.14037 -0.11685 10 4 H 1S -0.03696 -0.01198 -0.00395 -0.16706 0.02651 11 5 C 1S 0.03515 0.01374 0.00289 0.02794 0.22443 12 1PX 0.15268 0.00303 -0.00251 -0.27832 0.45189 13 1PY 0.03091 0.00523 0.00484 0.31446 0.10520 14 1PZ 0.50008 0.08873 0.00194 -0.07665 0.23346 15 6 H 1S 0.17284 0.04971 0.00482 0.15105 -0.01258 16 7 H 1S -0.36226 -0.07734 -0.01157 0.00098 0.20959 17 8 C 1S 0.03256 0.00697 -0.02827 -0.03859 0.02472 18 1PX -0.01413 0.04586 0.01729 -0.09892 0.10271 19 1PY 0.03458 0.02185 -0.01428 0.43171 0.16779 20 1PZ -0.20548 -0.29949 -0.05584 -0.09074 -0.04728 21 9 H 1S -0.15174 -0.23615 -0.10157 0.03495 0.04954 22 10 H 1S 0.12317 0.12752 0.08450 -0.09087 0.10278 23 11 C 1S 0.06177 0.01192 0.00212 0.17134 -0.12911 24 1PX -0.22254 -0.01945 -0.00118 -0.08555 0.59212 25 1PY 0.00221 0.00572 0.00102 0.34133 0.15743 26 1PZ -0.38605 0.02743 -0.00506 -0.01352 0.03827 27 12 H 1S 0.23191 -0.02258 0.00253 0.10110 0.01295 28 13 H 1S -0.30369 0.01754 -0.00241 0.13293 -0.07706 29 14 C 1S -0.00974 -0.00690 -0.00337 -0.04726 -0.09221 30 1PX 0.09911 0.01426 0.00428 -0.00635 0.22045 31 1PY 0.00148 -0.01379 -0.00245 0.45426 0.11985 32 1PZ 0.20737 -0.20151 0.01446 -0.01029 0.00633 33 15 H 1S -0.09497 0.16254 -0.10275 0.02179 -0.10193 34 16 H 1S 0.19230 -0.15737 0.10218 0.02843 -0.11479 21 22 23 24 25 V V V V V Eigenvalues -- 0.16541 0.17168 0.17985 0.20117 0.21193 1 1 C 1S -0.04991 0.11717 0.21279 0.00618 -0.13035 2 1PX -0.00268 0.01234 0.35470 0.07802 0.25143 3 1PY 0.13311 -0.14600 -0.33997 -0.01862 0.10402 4 1PZ -0.02262 -0.00332 0.00810 -0.06676 0.03615 5 2 C 1S -0.24754 -0.09166 -0.05426 -0.01297 0.06451 6 1PX 0.23082 -0.01411 0.22007 0.08020 0.28509 7 1PY 0.38305 0.11534 0.01631 0.01456 0.08348 8 1PZ 0.05209 0.00868 0.01399 0.03229 -0.04901 9 3 H 1S -0.10698 0.04563 -0.06626 -0.03128 -0.10870 10 4 H 1S 0.00356 -0.04748 0.18572 0.04655 0.04047 11 5 C 1S -0.10743 0.22996 -0.07811 -0.07395 -0.10811 12 1PX 0.08588 -0.14602 -0.15201 -0.13591 -0.15410 13 1PY -0.20295 0.41474 0.04603 -0.09565 -0.05546 14 1PZ -0.07661 0.13100 -0.19861 0.08103 0.09865 15 6 H 1S 0.06767 -0.06102 0.16359 -0.12410 -0.09086 16 7 H 1S -0.11373 0.13253 -0.16598 0.10516 0.14857 17 8 C 1S 0.29462 -0.11443 0.00798 0.03638 -0.00524 18 1PX 0.39932 -0.21924 0.01710 0.06601 0.31967 19 1PY 0.13554 0.42858 0.11047 0.00574 0.16703 20 1PZ -0.31317 0.00044 -0.11486 -0.02888 0.41564 21 9 H 1S 0.29316 -0.07183 0.12614 0.01879 -0.31510 22 10 H 1S -0.08631 -0.04851 -0.06808 0.00763 0.50616 23 11 C 1S -0.07912 -0.21769 0.19263 0.02802 -0.00527 24 1PX -0.06965 -0.06874 -0.16180 -0.13217 -0.16004 25 1PY -0.23299 -0.37775 0.12895 0.09068 0.00629 26 1PZ -0.01993 0.04275 -0.07746 0.43792 -0.04728 27 12 H 1S -0.06223 0.02405 -0.09517 0.42789 0.00449 28 13 H 1S -0.02374 -0.04684 0.04646 -0.32853 0.09485 29 14 C 1S 0.16342 0.08862 -0.23432 -0.03475 0.05469 30 1PX -0.23206 -0.12115 0.46908 0.05343 -0.02657 31 1PY -0.10455 -0.42096 -0.23524 -0.01205 -0.03444 32 1PZ -0.01055 0.01467 -0.01953 0.39720 -0.09281 33 15 H 1S 0.01965 0.03954 -0.13166 0.33378 -0.09737 34 16 H 1S 0.04498 0.02307 -0.07764 -0.34976 0.05063 26 27 28 29 30 V V V V V Eigenvalues -- 0.21827 0.22275 0.22898 0.23080 0.23712 1 1 C 1S -0.06953 -0.14323 -0.24880 -0.32817 -0.29095 2 1PX -0.00786 -0.19502 0.09478 0.11836 0.02868 3 1PY 0.01535 -0.18007 -0.05541 -0.10199 0.15066 4 1PZ -0.04512 0.00747 0.04650 -0.02594 -0.00781 5 2 C 1S 0.04988 -0.30122 0.26329 0.26534 -0.07482 6 1PX -0.00368 0.13513 0.07288 0.16328 0.38355 7 1PY 0.00830 -0.22120 0.04097 0.01481 -0.27205 8 1PZ -0.00266 -0.00003 -0.03206 0.01459 0.02415 9 3 H 1S 0.04624 0.33032 0.18833 0.26791 0.07750 10 4 H 1S -0.04734 0.44614 -0.19087 -0.13111 0.41588 11 5 C 1S 0.00858 -0.14191 0.00045 0.04454 0.06105 12 1PX 0.20161 0.09142 0.07442 -0.10479 -0.02663 13 1PY 0.19504 0.13419 0.14450 -0.00954 0.03050 14 1PZ -0.35045 0.01146 -0.21811 0.21154 -0.01310 15 6 H 1S 0.40004 0.21055 0.22471 -0.19834 -0.02039 16 7 H 1S -0.27077 0.12497 -0.15042 0.13264 -0.02285 17 8 C 1S -0.10177 -0.11604 -0.23639 -0.23019 0.18017 18 1PX 0.05701 0.10650 0.03722 0.01167 -0.24346 19 1PY 0.03985 0.04820 -0.04453 -0.05398 0.08090 20 1PZ 0.18352 -0.03817 -0.05068 -0.23516 0.01716 21 9 H 1S -0.09230 0.12230 0.20553 0.34288 -0.17956 22 10 H 1S 0.21905 0.13540 0.15132 0.03732 -0.26471 23 11 C 1S 0.01933 -0.18124 -0.00732 -0.10612 0.12553 24 1PX 0.12753 -0.03999 0.01873 -0.07754 0.06342 25 1PY -0.15245 0.14420 -0.08438 0.04552 -0.15228 26 1PZ -0.15014 0.02629 0.36220 -0.27034 0.02254 27 12 H 1S -0.21578 0.19395 0.24171 -0.08925 -0.12644 28 13 H 1S 0.01065 0.16351 -0.30432 0.31566 -0.15914 29 14 C 1S 0.04807 -0.20065 0.14587 0.15417 0.30542 30 1PX -0.06987 -0.15940 0.02031 0.04785 0.02213 31 1PY 0.01445 0.02459 0.01325 0.02895 0.14654 32 1PZ 0.38269 -0.04260 -0.28227 0.18910 -0.00698 33 15 H 1S 0.30687 0.17369 -0.31374 0.00771 -0.20118 34 16 H 1S -0.29741 0.23642 0.10420 -0.27012 -0.19383 31 32 33 34 V V V V Eigenvalues -- 0.23960 0.24112 0.24452 0.24715 1 1 C 1S -0.04259 0.05442 -0.14278 0.22904 2 1PX -0.36192 0.14776 0.09277 -0.22591 3 1PY -0.34235 0.14754 -0.15443 0.15932 4 1PZ 0.00257 -0.00545 -0.00093 -0.00222 5 2 C 1S -0.18665 0.13036 0.15558 -0.20960 6 1PX -0.17087 0.00904 0.06695 -0.23222 7 1PY 0.27881 -0.01414 0.14820 -0.15803 8 1PZ -0.00183 0.01062 0.00899 -0.00942 9 3 H 1S 0.43066 -0.19677 0.16201 -0.16724 10 4 H 1S -0.14080 -0.06438 -0.16553 0.13063 11 5 C 1S -0.06762 -0.31875 -0.36516 -0.23438 12 1PX 0.00944 0.23661 0.00850 -0.08550 13 1PY -0.08770 0.15181 0.12451 0.15177 14 1PZ -0.01432 0.01769 0.19686 0.13735 15 6 H 1S 0.01207 0.36687 0.20685 0.11972 16 7 H 1S 0.00467 0.22186 0.41954 0.27878 17 8 C 1S 0.25850 0.16990 0.15058 -0.27158 18 1PX 0.10012 -0.14112 -0.04130 0.17086 19 1PY 0.08618 -0.15461 -0.06430 -0.05137 20 1PZ 0.14442 0.00397 -0.02078 -0.07981 21 9 H 1S -0.24401 -0.12055 -0.07386 0.23925 22 10 H 1S -0.01609 -0.21501 -0.14138 0.22238 23 11 C 1S -0.01382 -0.35063 0.32313 0.17976 24 1PX -0.06101 -0.17378 0.05216 -0.06633 25 1PY 0.06513 0.08827 -0.12323 -0.14553 26 1PZ 0.00378 -0.00738 -0.00810 -0.00826 27 12 H 1S 0.05747 0.26254 -0.29483 -0.16336 28 13 H 1S 0.05306 0.29246 -0.25678 -0.13295 29 14 C 1S 0.18400 0.17435 -0.21068 0.25780 30 1PX 0.25658 0.03800 -0.08028 0.16481 31 1PY 0.04567 -0.12744 0.03445 0.03770 32 1PZ -0.00045 0.00878 0.00337 0.00354 33 15 H 1S -0.23466 -0.12080 0.16800 -0.21087 34 16 H 1S -0.23268 -0.12939 0.16255 -0.21561 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10494 2 1PX 0.03984 0.99639 3 1PY 0.04872 0.03443 1.03310 4 1PZ -0.00316 0.00721 0.00359 1.04160 5 2 C 1S 0.32790 -0.51229 -0.04062 0.02271 1.10598 6 1PX 0.51037 -0.59884 -0.03512 -0.03839 -0.03755 7 1PY -0.00604 -0.01212 0.13263 -0.02702 0.04874 8 1PZ 0.00500 -0.01769 0.00716 0.96771 -0.00095 9 3 H 1S 0.56736 0.38994 0.70017 0.00352 -0.02030 10 4 H 1S -0.01957 0.01714 0.00659 -0.00313 0.56642 11 5 C 1S -0.02640 0.00197 0.02074 0.00323 0.00214 12 1PX -0.01546 -0.02684 0.02603 -0.00416 -0.00439 13 1PY -0.01976 0.01535 0.00622 0.00552 -0.00788 14 1PZ -0.00607 -0.00319 0.00652 0.00664 0.00705 15 6 H 1S 0.00782 0.00142 -0.00434 0.00717 0.03295 16 7 H 1S 0.00305 -0.00170 -0.00128 -0.01421 0.00385 17 8 C 1S 0.00057 0.00901 0.01034 -0.01694 0.23286 18 1PX -0.00724 0.01850 -0.00491 0.01897 0.27524 19 1PY -0.00124 0.02415 0.01543 -0.00722 0.38289 20 1PZ 0.00416 -0.00991 -0.00576 -0.11665 -0.09938 21 9 H 1S 0.01522 -0.01435 0.00232 -0.11499 0.03505 22 10 H 1S 0.02978 -0.04574 -0.00255 0.07478 -0.01886 23 11 C 1S 0.00341 0.00603 0.00545 0.00228 -0.02349 24 1PX 0.00455 0.00889 0.01355 -0.00207 0.01221 25 1PY -0.00517 -0.01053 0.02237 0.00034 -0.01960 26 1PZ 0.00089 0.00082 -0.00127 -0.00600 0.00055 27 12 H 1S 0.02070 0.01898 -0.02741 0.01198 0.00548 28 13 H 1S 0.02233 0.02011 -0.02933 -0.01023 0.00514 29 14 C 1S 0.23337 0.23297 -0.36712 0.00491 0.00177 30 1PX -0.31429 -0.20025 0.41558 -0.00618 0.00871 31 1PY 0.37114 0.35132 -0.41583 0.00972 -0.00043 32 1PZ -0.00881 -0.00990 0.01311 0.15045 -0.00241 33 15 H 1S -0.00217 0.00532 0.00121 -0.03480 0.02644 34 16 H 1S -0.00172 0.00240 0.00204 0.03499 0.02014 6 7 8 9 10 6 1PX 0.99971 7 1PY -0.04038 1.01947 8 1PZ 0.00634 0.00648 1.01060 9 3 H 1S -0.01463 0.00831 -0.00358 0.86578 10 4 H 1S -0.43821 0.67224 -0.01363 -0.01860 0.86903 11 5 C 1S -0.00497 0.00575 -0.00165 0.00996 0.03348 12 1PX 0.00987 -0.01305 0.00221 0.00392 -0.03098 13 1PY 0.01170 0.02379 -0.00355 0.00451 0.05909 14 1PZ -0.00320 -0.00864 -0.01088 0.00196 0.00049 15 6 H 1S -0.02690 -0.04527 -0.01069 0.00926 -0.00838 16 7 H 1S -0.00322 -0.00519 0.01308 0.00218 -0.00247 17 8 C 1S -0.20934 -0.38663 -0.01931 0.04638 -0.02441 18 1PX -0.13812 -0.37891 -0.01138 0.04775 -0.01854 19 1PY -0.32677 -0.45830 -0.01288 0.06816 -0.02131 20 1PZ 0.08083 0.12722 0.16438 -0.02105 -0.00297 21 9 H 1S -0.03913 -0.03556 0.09293 0.00355 0.00491 22 10 H 1S 0.01836 0.02474 -0.02098 -0.01225 -0.00499 23 11 C 1S -0.00655 0.01578 -0.00228 0.03440 0.00976 24 1PX -0.01986 -0.02157 0.00206 0.02563 -0.00379 25 1PY -0.01809 0.00388 -0.00042 0.06106 0.00486 26 1PZ -0.00013 -0.00017 0.00689 -0.00089 0.00000 27 12 H 1S 0.00068 -0.00255 -0.00691 -0.00612 0.00661 28 13 H 1S 0.00020 -0.00230 0.00644 -0.00594 0.00626 29 14 C 1S -0.00705 0.00827 0.00022 -0.02134 0.04500 30 1PX 0.02155 0.00543 0.00022 0.02091 -0.05567 31 1PY -0.02358 0.01241 -0.00147 -0.01661 0.06567 32 1PZ 0.00324 0.00210 -0.07460 -0.00049 -0.00133 33 15 H 1S 0.02734 -0.00101 0.09978 -0.00072 -0.00607 34 16 H 1S 0.03475 0.00496 -0.09952 -0.00333 -0.00542 11 12 13 14 15 11 5 C 1S 1.08158 12 1PX -0.02556 0.98923 13 1PY -0.03939 0.03546 1.03053 14 1PZ 0.03477 0.01717 0.00694 1.17454 15 6 H 1S 0.54289 -0.37875 -0.54035 0.48839 0.86363 16 7 H 1S 0.45266 -0.03601 -0.28498 -0.82655 0.02414 17 8 C 1S 0.20612 -0.19277 0.40196 0.00312 -0.01142 18 1PX 0.25892 -0.12247 0.40321 0.00808 -0.01480 19 1PY -0.36311 0.31569 -0.52562 -0.01391 0.00351 20 1PZ 0.00116 0.00545 -0.00748 0.07878 -0.00412 21 9 H 1S 0.00263 -0.00044 0.00504 -0.01140 -0.02435 22 10 H 1S -0.01257 -0.00441 -0.01471 0.00454 0.01824 23 11 C 1S 0.20180 0.42895 0.05742 0.10257 -0.01987 24 1PX -0.45020 -0.71393 -0.07074 -0.15848 0.03434 25 1PY 0.03387 0.02652 0.09193 -0.00561 -0.00176 26 1PZ 0.01917 0.00320 -0.00966 0.04636 -0.01094 27 12 H 1S -0.02135 -0.00705 0.00121 0.02307 0.02811 28 13 H 1S 0.00437 -0.00090 -0.01431 -0.01997 -0.02376 29 14 C 1S 0.00257 -0.00315 -0.00623 -0.00466 0.02581 30 1PX 0.00920 0.02289 -0.00489 0.01138 -0.02754 31 1PY 0.00001 0.02103 0.01361 0.01210 -0.04498 32 1PZ -0.00047 -0.00070 -0.00085 -0.00061 -0.00087 33 15 H 1S 0.02220 0.03737 0.00355 0.01185 -0.00529 34 16 H 1S 0.01902 0.03627 0.00282 0.00819 -0.00650 16 17 18 19 20 16 7 H 1S 0.86422 17 8 C 1S 0.00231 1.07704 18 1PX 0.00559 -0.05048 1.05756 19 1PY -0.00390 -0.01431 0.00029 0.97924 20 1PZ 0.00747 -0.03792 -0.01142 -0.01417 1.16116 21 9 H 1S 0.06053 0.44728 -0.26999 0.10938 0.81339 22 10 H 1S -0.02381 0.54314 -0.65662 -0.07201 -0.47943 23 11 C 1S 0.02496 0.00229 -0.00922 -0.00013 -0.00699 24 1PX -0.04498 0.00573 0.02769 -0.02295 0.00898 25 1PY -0.01589 -0.00637 0.00434 0.01336 -0.00184 26 1PZ -0.02730 -0.00010 0.00051 -0.00065 -0.00189 27 12 H 1S -0.00231 0.02090 0.02127 -0.03327 0.00383 28 13 H 1S 0.03700 0.01857 0.01967 -0.02986 -0.00330 29 14 C 1S 0.01271 -0.02624 -0.02592 0.00261 0.00502 30 1PX -0.00795 0.02678 0.02588 0.00146 -0.00631 31 1PY -0.01784 0.00376 0.00356 -0.04162 0.00404 32 1PZ 0.00276 0.00202 -0.00114 0.00183 0.00695 33 15 H 1S -0.00114 0.00291 0.00519 -0.00170 -0.01349 34 16 H 1S 0.00470 0.00692 0.00123 0.00042 0.01170 21 22 23 24 25 21 9 H 1S 0.85412 22 10 H 1S 0.03033 0.85348 23 11 C 1S 0.00260 0.03109 1.08450 24 1PX -0.00769 -0.05754 0.02438 0.98791 25 1PY 0.00098 0.00162 -0.03187 -0.03257 1.02404 26 1PZ 0.00051 0.00135 -0.00447 0.01070 -0.00301 27 12 H 1S -0.00201 -0.00455 0.51199 0.25139 -0.42241 28 13 H 1S 0.00098 -0.00359 0.49358 0.27097 -0.39952 29 14 C 1S 0.00286 0.00699 0.20405 0.15916 0.41494 30 1PX -0.00243 -0.00468 -0.23819 -0.07003 -0.37655 31 1PY -0.00261 0.00053 -0.37961 -0.28060 -0.57374 32 1PZ 0.00844 -0.00614 0.00431 0.00318 0.00770 33 15 H 1S -0.01116 0.01324 -0.00734 0.00480 -0.00842 34 16 H 1S 0.01422 -0.00398 -0.00725 0.00375 -0.00754 26 27 28 29 30 26 1PZ 1.13574 27 12 H 1S -0.68854 0.88119 28 13 H 1S 0.70689 0.01345 0.87630 29 14 C 1S -0.00508 -0.00720 -0.00494 1.07918 30 1PX 0.00507 0.00936 0.00582 0.04593 1.04969 31 1PY 0.00721 0.00495 -0.00074 -0.00463 0.00199 32 1PZ 0.06246 0.00573 -0.00497 0.00086 -0.00093 33 15 H 1S 0.00557 -0.02274 0.03524 0.50151 0.49273 34 16 H 1S -0.00611 0.03771 -0.02486 0.50234 0.47988 31 32 33 34 31 1PY 0.98048 32 1PZ 0.00343 1.13741 33 15 H 1S 0.02531 -0.68505 0.86551 34 16 H 1S 0.04952 0.69211 0.02162 0.86515 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10494 2 1PX 0.00000 0.99639 3 1PY 0.00000 0.00000 1.03310 4 1PZ 0.00000 0.00000 0.00000 1.04160 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10598 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.99971 7 1PY 0.00000 1.01947 8 1PZ 0.00000 0.00000 1.01060 9 3 H 1S 0.00000 0.00000 0.00000 0.86578 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86903 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.08158 12 1PX 0.00000 0.98923 13 1PY 0.00000 0.00000 1.03053 14 1PZ 0.00000 0.00000 0.00000 1.17454 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86363 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86422 17 8 C 1S 0.00000 1.07704 18 1PX 0.00000 0.00000 1.05756 19 1PY 0.00000 0.00000 0.00000 0.97924 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.16116 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85412 22 10 H 1S 0.00000 0.85348 23 11 C 1S 0.00000 0.00000 1.08450 24 1PX 0.00000 0.00000 0.00000 0.98791 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02404 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.13574 27 12 H 1S 0.00000 0.88119 28 13 H 1S 0.00000 0.00000 0.87630 29 14 C 1S 0.00000 0.00000 0.00000 1.07918 30 1PX 0.00000 0.00000 0.00000 0.00000 1.04969 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.98048 32 1PZ 0.00000 1.13741 33 15 H 1S 0.00000 0.00000 0.86551 34 16 H 1S 0.00000 0.00000 0.00000 0.86515 Gross orbital populations: 1 1 1 C 1S 1.10494 2 1PX 0.99639 3 1PY 1.03310 4 1PZ 1.04160 5 2 C 1S 1.10598 6 1PX 0.99971 7 1PY 1.01947 8 1PZ 1.01060 9 3 H 1S 0.86578 10 4 H 1S 0.86903 11 5 C 1S 1.08158 12 1PX 0.98923 13 1PY 1.03053 14 1PZ 1.17454 15 6 H 1S 0.86363 16 7 H 1S 0.86422 17 8 C 1S 1.07704 18 1PX 1.05756 19 1PY 0.97924 20 1PZ 1.16116 21 9 H 1S 0.85412 22 10 H 1S 0.85348 23 11 C 1S 1.08450 24 1PX 0.98791 25 1PY 1.02404 26 1PZ 1.13574 27 12 H 1S 0.88119 28 13 H 1S 0.87630 29 14 C 1S 1.07918 30 1PX 1.04969 31 1PY 0.98048 32 1PZ 1.13741 33 15 H 1S 0.86551 34 16 H 1S 0.86515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.176023 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.135765 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865784 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.869028 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.275891 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863627 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.864215 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.274994 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854119 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853476 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.232180 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.881186 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.876304 0.000000 0.000000 0.000000 14 C 0.000000 4.246748 0.000000 0.000000 15 H 0.000000 0.000000 0.865510 0.000000 16 H 0.000000 0.000000 0.000000 0.865149 Mulliken charges: 1 1 C -0.176023 2 C -0.135765 3 H 0.134216 4 H 0.130972 5 C -0.275891 6 H 0.136373 7 H 0.135785 8 C -0.274994 9 H 0.145881 10 H 0.146524 11 C -0.232180 12 H 0.118814 13 H 0.123696 14 C -0.246748 15 H 0.134490 16 H 0.134851 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041807 2 C -0.004793 5 C -0.003734 8 C 0.017410 11 C 0.010330 14 C 0.022594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0156 Y= -0.4131 Z= 0.0891 Tot= 0.4228 N-N= 1.456463234884D+02 E-N=-2.493431337172D+02 KE=-2.112645097057D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.069493 -1.099328 2 O -0.962145 -0.985629 3 O -0.952877 -0.976185 4 O -0.799952 -0.805754 5 O -0.768712 -0.779504 6 O -0.611036 -0.604468 7 O -0.600264 -0.633560 8 O -0.588749 -0.607399 9 O -0.531710 -0.490787 10 O -0.514761 -0.532595 11 O -0.483431 -0.479426 12 O -0.476231 -0.485075 13 O -0.465113 -0.473990 14 O -0.423607 -0.419689 15 O -0.405802 -0.406187 16 O -0.382679 -0.419392 17 O -0.336844 -0.364256 18 V 0.058166 -0.248021 19 V 0.148484 -0.191048 20 V 0.152311 -0.194849 21 V 0.165408 -0.206564 22 V 0.171683 -0.179614 23 V 0.179853 -0.192434 24 V 0.201168 -0.236788 25 V 0.211929 -0.204944 26 V 0.218269 -0.221226 27 V 0.222750 -0.237104 28 V 0.228976 -0.223809 29 V 0.230801 -0.224225 30 V 0.237121 -0.206171 31 V 0.239598 -0.193446 32 V 0.241119 -0.224094 33 V 0.244522 -0.233745 34 V 0.247152 -0.201668 Total kinetic energy from orbitals=-2.112645097057D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001465686 0.000018639 -0.000123768 2 6 -0.002176496 0.006992150 0.035100557 3 1 0.000116929 -0.000141718 -0.001714313 4 1 0.000137762 0.000683292 0.000602426 5 6 0.001849363 0.008744571 0.039743838 6 1 -0.018375926 0.003480200 -0.007265415 7 1 0.030462862 -0.006146794 0.015210695 8 6 -0.006676622 -0.004749969 -0.034500417 9 1 0.021483376 -0.018889025 -0.018405501 10 1 -0.013435059 0.012360403 0.005490668 11 6 -0.010893325 -0.001858186 -0.033313563 12 1 -0.000389042 -0.000220368 -0.000513138 13 1 -0.001080110 -0.000520619 -0.000836578 14 6 0.000178196 0.000411637 0.000570474 15 1 0.000043537 -0.000130649 -0.000043815 16 1 0.000220242 -0.000033564 -0.000002151 ------------------------------------------------------------------- Cartesian Forces: Max 0.039743838 RMS 0.013357174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021422427 RMS 0.007185788 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00292 0.00500 0.01275 0.01444 0.01890 Eigenvalues --- 0.02072 0.02572 0.02766 0.03402 0.04786 Eigenvalues --- 0.05159 0.05555 0.05831 0.08033 0.09365 Eigenvalues --- 0.09444 0.10106 0.10118 0.12072 0.12960 Eigenvalues --- 0.13821 0.16000 0.16000 0.21803 0.21942 Eigenvalues --- 0.21992 0.28129 0.28181 0.28825 0.32371 Eigenvalues --- 0.32371 0.32371 0.32372 0.32448 0.32683 Eigenvalues --- 0.32683 0.32683 0.32683 0.32798 0.34747 Eigenvalues --- 0.34747 0.56896 RFO step: Lambda=-4.15583218D-02 EMin= 2.91687428D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.859 Iteration 1 RMS(Cart)= 0.06108677 RMS(Int)= 0.00390950 Iteration 2 RMS(Cart)= 0.00396105 RMS(Int)= 0.00215988 Iteration 3 RMS(Cart)= 0.00001030 RMS(Int)= 0.00215985 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00215985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51926 0.00150 0.00000 0.00226 0.00209 2.52135 R2 2.06087 -0.00018 0.00000 -0.00040 -0.00040 2.06047 R3 2.82076 0.00027 0.00000 0.00114 0.00099 2.82175 R4 2.06087 0.00066 0.00000 0.00145 0.00145 2.06232 R5 2.82076 0.00803 0.00000 0.01837 0.01830 2.83906 R6 2.09612 -0.00912 0.00000 -0.02128 -0.02128 2.07484 R7 2.09612 0.01518 0.00000 0.03540 0.03540 2.13152 R8 2.90272 -0.00452 0.00000 -0.01232 -0.01203 2.89069 R9 2.90635 0.01177 0.00000 0.03037 0.03047 2.93682 R10 2.10170 0.01858 0.00000 0.04371 0.04371 2.14541 R11 2.10170 -0.01020 0.00000 -0.02398 -0.02398 2.07771 R12 2.09612 -0.00017 0.00000 -0.00040 -0.00040 2.09571 R13 2.09612 0.00127 0.00000 0.00296 0.00296 2.09908 R14 2.90272 0.00014 0.00000 0.00053 0.00050 2.90322 R15 2.10171 -0.00007 0.00000 -0.00015 -0.00015 2.10155 R16 2.10169 -0.00013 0.00000 -0.00031 -0.00031 2.10138 A1 2.11524 -0.00036 0.00000 -0.00130 -0.00083 2.11441 A2 2.17201 0.00066 0.00000 0.00237 0.00107 2.17308 A3 1.99594 -0.00030 0.00000 -0.00106 -0.00061 1.99533 A4 2.11524 -0.00020 0.00000 -0.00056 -0.00047 2.11477 A5 2.17201 -0.00008 0.00000 -0.00095 -0.00251 2.16950 A6 1.99594 0.00028 0.00000 0.00151 0.00168 1.99762 A7 1.83678 -0.00455 0.00000 -0.01724 -0.01106 1.82572 A8 1.88554 0.00758 0.00000 0.01006 0.00254 1.88808 A9 2.17041 -0.01400 0.00000 -0.10088 -0.10066 2.06976 A10 1.88555 -0.00848 0.00000 -0.02634 -0.02983 1.85572 A11 1.53144 0.02057 0.00000 0.18017 0.18215 1.71360 A12 2.07487 0.00034 0.00000 0.00197 -0.00376 2.07112 A13 2.03630 -0.00050 0.00000 -0.00061 -0.00590 2.03040 A14 1.53068 0.01863 0.00000 0.16759 0.16880 1.69948 A15 2.18495 -0.01160 0.00000 -0.09221 -0.09274 2.09221 A16 1.89999 -0.00667 0.00000 -0.01779 -0.02000 1.87999 A17 1.90007 0.00559 0.00000 0.00272 -0.00367 1.89640 A18 1.83809 -0.00341 0.00000 -0.01183 -0.00729 1.83081 A19 1.88364 0.00129 0.00000 -0.00411 -0.00378 1.87986 A20 1.88363 0.00012 0.00000 0.01161 0.01152 1.89514 A21 2.07487 -0.00117 0.00000 -0.00515 -0.00611 2.06876 A22 1.83679 -0.00041 0.00000 -0.00208 -0.00208 1.83471 A23 1.88554 -0.00418 0.00000 -0.01656 -0.01700 1.86854 A24 1.88555 0.00440 0.00000 0.01650 0.01731 1.90286 A25 2.03630 0.00076 0.00000 0.00253 0.00142 2.03772 A26 1.88963 -0.00065 0.00000 -0.00286 -0.00281 1.88682 A27 1.88971 0.00025 0.00000 0.00194 0.00250 1.89221 A28 1.90004 -0.00200 0.00000 -0.01059 -0.01019 1.88984 A29 1.90001 0.00143 0.00000 0.00841 0.00861 1.90863 A30 1.83809 0.00016 0.00000 0.00039 0.00029 1.83838 D1 0.00006 -0.00158 0.00000 -0.00095 -0.00150 -0.00144 D2 -3.14157 0.00487 0.00000 0.05653 0.05639 -3.08518 D3 -3.14143 -0.00507 0.00000 -0.03148 -0.03230 3.10946 D4 0.00013 0.00138 0.00000 0.02601 0.02559 0.02573 D5 -0.00085 0.00515 0.00000 0.04806 0.04814 0.04728 D6 2.14853 0.00250 0.00000 0.03346 0.03334 2.18187 D7 -2.15027 0.00249 0.00000 0.03345 0.03352 -2.11675 D8 3.14084 0.00186 0.00000 0.01940 0.01922 -3.12313 D9 -0.99296 -0.00078 0.00000 0.00479 0.00442 -0.98854 D10 0.99142 -0.00079 0.00000 0.00478 0.00460 0.99602 D11 0.00077 -0.01261 0.00000 -0.15171 -0.15174 -0.15096 D12 1.92051 -0.01052 0.00000 -0.08472 -0.08217 1.83835 D13 -2.49227 -0.00325 0.00000 0.00605 0.00079 -2.49149 D14 -3.14085 -0.00656 0.00000 -0.09773 -0.09732 3.04501 D15 -1.22111 -0.00446 0.00000 -0.03074 -0.02775 -1.24886 D16 0.64929 0.00280 0.00000 0.06003 0.05520 0.70449 D17 2.60002 0.00264 0.00000 0.02374 0.02188 2.62190 D18 0.90472 -0.01568 0.00000 -0.16582 -0.16716 0.73757 D19 -1.09039 -0.01108 0.00000 -0.14386 -0.14641 -1.23680 D20 -1.70443 -0.00310 0.00000 -0.00436 -0.00409 -1.70852 D21 2.88346 -0.02142 0.00000 -0.19393 -0.19312 2.69034 D22 0.88835 -0.01682 0.00000 -0.17196 -0.17238 0.71597 D23 -0.00090 0.01686 0.00000 0.19878 0.19858 0.19767 D24 -1.69620 -0.00147 0.00000 0.00921 0.00954 -1.68666 D25 2.59187 0.00313 0.00000 0.03117 0.03028 2.62216 D26 1.62324 0.00299 0.00000 0.05778 0.05353 1.67676 D27 -0.35362 0.00277 0.00000 0.05652 0.05216 -0.30146 D28 -2.50679 -0.00248 0.00000 0.02770 0.02283 -2.48396 D29 -0.24360 -0.00355 0.00000 -0.03086 -0.02781 -0.27142 D30 -2.22046 -0.00378 0.00000 -0.03212 -0.02918 -2.24964 D31 1.90956 -0.00902 0.00000 -0.06094 -0.05851 1.85104 D32 -2.15294 -0.00558 0.00000 -0.10368 -0.10325 -2.25619 D33 2.15339 -0.00581 0.00000 -0.10495 -0.10462 2.04877 D34 0.00022 -0.01105 0.00000 -0.13377 -0.13395 -0.13373 D35 0.00063 0.00013 0.00000 0.01063 0.01029 0.01092 D36 -2.14337 0.00208 0.00000 0.02127 0.02128 -2.12209 D37 2.14471 0.00220 0.00000 0.02196 0.02183 2.16655 D38 2.15286 -0.00264 0.00000 -0.01333 -0.01376 2.13910 D39 0.00886 -0.00069 0.00000 -0.00269 -0.00277 0.00609 D40 -1.98624 -0.00058 0.00000 -0.00200 -0.00221 -1.98845 D41 -2.15159 -0.00300 0.00000 -0.01578 -0.01623 -2.16782 D42 1.98760 -0.00105 0.00000 -0.00515 -0.00524 1.98236 D43 -0.00750 -0.00094 0.00000 -0.00446 -0.00469 -0.01219 Item Value Threshold Converged? Maximum Force 0.021422 0.000450 NO RMS Force 0.007186 0.000300 NO Maximum Displacement 0.296586 0.001800 NO RMS Displacement 0.060925 0.001200 NO Predicted change in Energy=-2.751004D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627247 -1.870147 0.038450 2 6 0 0.706992 -1.868904 0.036905 3 1 0 -1.192067 -0.937616 0.053978 4 1 0 1.270943 -0.934666 0.049787 5 6 0 0.818904 -4.442428 0.056956 6 1 0 1.374813 -5.188831 -0.525591 7 1 0 0.929762 -4.777569 1.128248 8 6 0 1.554730 -3.105926 -0.053793 9 1 0 1.881355 -2.979852 -1.133761 10 1 0 2.491005 -3.171411 0.518877 11 6 0 -0.733440 -4.447145 -0.016750 12 1 0 -1.110629 -5.024262 0.851901 13 1 0 -1.043682 -5.031025 -0.909318 14 6 0 -1.472114 -3.100062 -0.017923 15 1 0 -2.166683 -3.082353 0.850417 16 1 0 -2.123658 -3.037778 -0.916899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334241 0.000000 3 H 1.090356 2.115187 0.000000 4 H 2.116218 1.091333 2.463015 0.000000 5 C 2.950987 2.576033 4.040757 3.536776 0.000000 6 H 3.916638 3.432827 4.999760 4.294156 1.097959 7 H 3.473476 3.114640 4.516796 4.005919 1.127952 8 C 2.509319 1.502368 3.501153 2.192176 1.529687 9 H 2.983054 1.995944 3.876516 2.440528 2.164657 10 H 3.412857 2.260867 4.332550 2.590681 2.150529 11 C 2.579776 2.953820 3.540076 4.044687 1.554099 12 H 3.292992 3.731521 4.164611 4.800007 2.166464 13 H 3.326083 3.736202 4.207844 4.801826 2.179302 14 C 1.493208 2.503450 2.181690 3.495410 2.656373 15 H 2.120989 3.223704 2.486783 4.131687 3.375368 16 H 2.124924 3.207583 2.494223 4.108635 3.402955 6 7 8 9 10 6 H 0.000000 7 H 1.761361 0.000000 8 C 2.143235 2.140606 0.000000 9 H 2.346496 3.042039 1.135302 0.000000 10 H 2.531162 2.321326 1.099477 1.771886 0.000000 11 C 2.292105 2.046079 2.652538 3.199659 3.508765 12 H 2.846400 2.073745 3.406528 4.132122 4.063955 13 H 2.453827 2.847875 3.345096 3.579599 4.241687 14 C 3.567307 3.145909 3.027062 3.536284 3.999945 15 H 4.344288 3.541033 3.829760 4.509333 4.670322 16 H 4.125464 4.066063 3.778906 4.011299 4.834710 11 12 13 14 15 11 C 0.000000 12 H 1.109004 0.000000 13 H 1.110784 1.762503 0.000000 14 C 1.536319 2.142384 2.169506 0.000000 15 H 2.160746 2.210489 2.855717 1.112094 0.000000 16 H 2.174693 2.846225 2.267033 1.112002 1.768402 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 0.728203 1.296263 -0.038688 2 6 0 -0.604492 1.360094 -0.045837 3 1 0 1.336265 2.201133 -0.057267 4 1 0 -1.123869 2.319632 -0.069132 5 6 0 -0.836977 -1.205426 -0.048045 6 1 0 -1.430897 -1.920537 0.536242 7 1 0 -0.956842 -1.543039 -1.117590 8 6 0 -1.509914 0.164911 0.048264 9 1 0 -1.836911 0.314277 1.125146 10 1 0 -2.444683 0.139110 -0.530001 11 6 0 0.712949 -1.282393 0.035798 12 1 0 1.067975 -1.883075 -0.826192 13 1 0 0.989929 -1.873458 0.934556 14 6 0 1.514032 0.028533 0.032058 15 1 0 2.214005 0.007121 -0.831847 16 1 0 2.162227 0.066943 0.934784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6003610 4.4418105 2.3966975 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3205338542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_3_product_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999162 -0.003391 -0.000920 0.040782 Ang= -4.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.128104116766E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0006 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 0.001745114 -0.000821924 -0.001964542 2 6 0.005827728 -0.002747657 0.014826326 3 1 0.000033402 -0.000003574 0.000412850 4 1 0.000068020 -0.000868528 0.001615636 5 6 -0.010386756 0.004543889 0.036324294 6 1 -0.011024509 -0.001639178 -0.006441049 7 1 0.010097303 -0.001011184 -0.002699539 8 6 -0.009271484 0.004837331 -0.035115431 9 1 0.006413773 -0.008138420 0.002558699 10 1 -0.004357782 0.009357022 0.005673625 11 6 0.007355312 -0.003894605 -0.015857643 12 1 0.001382248 -0.001411263 -0.000677201 13 1 0.001064545 0.001941510 0.000483810 14 6 0.000877910 -0.000128186 0.000947492 15 1 -0.000610493 0.000310074 -0.000059250 16 1 0.000785670 -0.000325308 -0.000028078 ------------------------------------------------------------------- Cartesian Forces: Max 0.036324294 RMS 0.009042303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010336485 RMS 0.003482765 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.53D-02 DEPred=-2.75D-02 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 5.92D-01 DXNew= 5.0454D-01 1.7774D+00 Trust test= 9.20D-01 RLast= 5.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00508 0.01300 0.01446 0.01918 Eigenvalues --- 0.02436 0.02638 0.03131 0.03540 0.04755 Eigenvalues --- 0.05064 0.05557 0.05843 0.08067 0.09369 Eigenvalues --- 0.09565 0.10106 0.10266 0.10877 0.12538 Eigenvalues --- 0.13160 0.15980 0.15995 0.21731 0.21900 Eigenvalues --- 0.21993 0.28175 0.28416 0.29473 0.32164 Eigenvalues --- 0.32371 0.32372 0.32378 0.32566 0.32648 Eigenvalues --- 0.32683 0.32683 0.32718 0.34736 0.34747 Eigenvalues --- 0.36843 0.56941 RFO step: Lambda=-1.16999270D-02 EMin= 2.96336722D-03 Quartic linear search produced a step of 0.86083. Iteration 1 RMS(Cart)= 0.06977728 RMS(Int)= 0.00975850 Iteration 2 RMS(Cart)= 0.00778712 RMS(Int)= 0.00586741 Iteration 3 RMS(Cart)= 0.00008199 RMS(Int)= 0.00586694 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00586694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52135 -0.00168 0.00180 -0.00710 -0.00551 2.51584 R2 2.06047 -0.00001 -0.00034 0.00029 -0.00005 2.06042 R3 2.82175 0.00036 0.00086 0.00108 0.00186 2.82361 R4 2.06232 -0.00069 0.00125 -0.00473 -0.00349 2.05883 R5 2.83906 -0.00739 0.01576 -0.05550 -0.03997 2.79910 R6 2.07484 -0.00105 -0.01832 0.01378 -0.00454 2.07031 R7 2.13152 -0.00127 0.03048 -0.03884 -0.00837 2.12315 R8 2.89069 0.00242 -0.01036 0.02504 0.01517 2.90586 R9 2.93682 -0.01034 0.02623 -0.08927 -0.06304 2.87379 R10 2.14541 -0.00149 0.03762 -0.04765 -0.01003 2.13538 R11 2.07771 -0.00131 -0.02065 0.01480 -0.00584 2.07187 R12 2.09571 -0.00027 -0.00035 -0.00104 -0.00138 2.09433 R13 2.09908 -0.00171 0.00255 -0.01169 -0.00914 2.08994 R14 2.90322 -0.00047 0.00043 -0.00262 -0.00220 2.90102 R15 2.10155 0.00034 -0.00013 0.00195 0.00182 2.10337 R16 2.10138 -0.00046 -0.00027 -0.00214 -0.00241 2.09897 A1 2.11441 -0.00014 -0.00071 0.00051 0.00152 2.11593 A2 2.17308 0.00013 0.00092 -0.00152 -0.00436 2.16873 A3 1.99533 -0.00001 -0.00053 0.00150 0.00267 1.99799 A4 2.11477 0.00131 -0.00041 0.01312 0.01413 2.12890 A5 2.16950 -0.00204 -0.00216 -0.01548 -0.02199 2.14750 A6 1.99762 0.00061 0.00145 0.00357 0.00658 2.00420 A7 1.82572 -0.00055 -0.00952 0.02610 0.03152 1.85724 A8 1.88808 0.00471 0.00219 0.01321 -0.00795 1.88014 A9 2.06976 -0.00996 -0.08665 -0.09226 -0.17968 1.89008 A10 1.85572 -0.00146 -0.02568 0.06458 0.03051 1.88623 A11 1.71360 0.00736 0.15680 0.01557 0.17547 1.88906 A12 2.07112 0.00080 -0.00323 0.00139 -0.01902 2.05209 A13 2.03040 0.00085 -0.00508 0.00306 -0.01730 2.01311 A14 1.69948 0.00722 0.14531 0.02606 0.17330 1.87278 A15 2.09221 -0.00907 -0.07983 -0.08654 -0.16818 1.92403 A16 1.87999 -0.00131 -0.01722 0.04864 0.02523 1.90521 A17 1.89640 0.00385 -0.00316 0.01388 -0.00754 1.88886 A18 1.83081 -0.00076 -0.00627 0.01746 0.02253 1.85334 A19 1.87986 -0.00046 -0.00326 -0.01460 -0.01675 1.86311 A20 1.89514 0.00002 0.00991 -0.00941 0.00144 1.89659 A21 2.06876 -0.00144 -0.00526 -0.00679 -0.01572 2.05304 A22 1.83471 -0.00002 -0.00179 0.00840 0.00608 1.84079 A23 1.86854 -0.00028 -0.01464 0.02808 0.01348 1.88201 A24 1.90286 0.00226 0.01490 -0.00332 0.01330 1.91616 A25 2.03772 0.00027 0.00122 0.00066 -0.00171 2.03601 A26 1.88682 -0.00017 -0.00242 0.00663 0.00509 1.89190 A27 1.89221 -0.00002 0.00215 -0.00754 -0.00408 1.88812 A28 1.88984 -0.00075 -0.00878 0.00659 -0.00119 1.88865 A29 1.90863 0.00056 0.00742 -0.00646 0.00196 1.91059 A30 1.83838 0.00008 0.00025 0.00034 0.00018 1.83856 D1 -0.00144 -0.00057 -0.00129 0.00911 0.00719 0.00574 D2 -3.08518 0.00198 0.04854 -0.01807 0.03054 -3.05463 D3 3.10946 -0.00177 -0.02780 0.02965 0.00080 3.11026 D4 0.02573 0.00079 0.02203 0.00247 0.02416 0.04989 D5 0.04728 0.00251 0.04144 0.02417 0.06590 0.11318 D6 2.18187 0.00158 0.02870 0.03868 0.06719 2.24906 D7 -2.11675 0.00157 0.02885 0.03864 0.06792 -2.04884 D8 -3.12313 0.00138 0.01654 0.04345 0.05989 -3.06324 D9 -0.98854 0.00045 0.00380 0.05796 0.06119 -0.92736 D10 0.99602 0.00045 0.00396 0.05792 0.06191 1.05793 D11 -0.15096 -0.00646 -0.13062 -0.07438 -0.20199 -0.35295 D12 1.83835 -0.00337 -0.07073 -0.00060 -0.06435 1.77399 D13 -2.49149 -0.00280 0.00068 0.00596 -0.00676 -2.49825 D14 3.04501 -0.00409 -0.08378 -0.10027 -0.18047 2.86454 D15 -1.24886 -0.00100 -0.02389 -0.02650 -0.04284 -1.29170 D16 0.70449 -0.00043 0.04752 -0.01993 0.01475 0.71924 D17 2.62190 -0.00016 0.01883 -0.00956 0.00611 2.62801 D18 0.73757 -0.00859 -0.14389 -0.07325 -0.21896 0.51860 D19 -1.23680 -0.00894 -0.12604 -0.12489 -0.25450 -1.49130 D20 -1.70852 0.00062 -0.00352 0.05666 0.05353 -1.65499 D21 2.69034 -0.00780 -0.16625 -0.00703 -0.17155 2.51878 D22 0.71597 -0.00815 -0.14839 -0.05867 -0.20709 0.50888 D23 0.19767 0.00920 0.17094 0.12073 0.29068 0.48836 D24 -1.68666 0.00077 0.00821 0.05704 0.06561 -1.62105 D25 2.62216 0.00042 0.02607 0.00540 0.03007 2.65222 D26 1.67676 -0.00036 0.04608 -0.02054 0.01413 1.69090 D27 -0.30146 -0.00013 0.04490 -0.01833 0.01477 -0.28669 D28 -2.48396 -0.00214 0.01965 0.00011 0.00753 -2.47643 D29 -0.27142 -0.00075 -0.02394 -0.02762 -0.04440 -0.31581 D30 -2.24964 -0.00051 -0.02512 -0.02541 -0.04376 -2.29340 D31 1.85104 -0.00253 -0.05037 -0.00697 -0.05100 1.80005 D32 -2.25619 -0.00416 -0.08888 -0.11641 -0.20153 -2.45771 D33 2.04877 -0.00392 -0.09006 -0.11419 -0.20089 1.84789 D34 -0.13373 -0.00594 -0.11531 -0.09575 -0.20813 -0.34186 D35 0.01092 0.00041 0.00886 0.02565 0.03434 0.04526 D36 -2.12209 0.00104 0.01831 0.01111 0.02978 -2.09232 D37 2.16655 0.00106 0.01879 0.01056 0.02918 2.19573 D38 2.13910 -0.00145 -0.01184 0.02474 0.01221 2.15131 D39 0.00609 -0.00082 -0.00238 0.01020 0.00764 0.01373 D40 -1.98845 -0.00080 -0.00190 0.00965 0.00704 -1.98141 D41 -2.16782 -0.00052 -0.01397 0.04715 0.03303 -2.13479 D42 1.98236 0.00011 -0.00451 0.03260 0.02846 2.01081 D43 -0.01219 0.00013 -0.00403 0.03205 0.02786 0.01567 Item Value Threshold Converged? Maximum Force 0.010336 0.000450 NO RMS Force 0.003483 0.000300 NO Maximum Displacement 0.278343 0.001800 NO RMS Displacement 0.074863 0.001200 NO Predicted change in Energy=-1.185634D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.615338 -1.874659 0.076111 2 6 0 0.715786 -1.874049 0.053056 3 1 0 -1.180038 -0.944468 0.144471 4 1 0 1.293341 -0.951788 0.106419 5 6 0 0.792094 -4.422107 0.152928 6 1 0 1.227521 -5.196003 -0.488740 7 1 0 1.027054 -4.717854 1.211055 8 6 0 1.520677 -3.101417 -0.146247 9 1 0 1.867861 -3.104710 -1.221582 10 1 0 2.428169 -3.063727 0.467835 11 6 0 -0.718022 -4.448898 -0.024519 12 1 0 -1.126656 -5.056053 0.807735 13 1 0 -0.956239 -5.012742 -0.945635 14 6 0 -1.457910 -3.103836 -0.032529 15 1 0 -2.188953 -3.103947 0.806797 16 1 0 -2.070364 -3.023719 -0.955672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331324 0.000000 3 H 1.090327 2.113439 0.000000 4 H 2.120299 1.089487 2.473682 0.000000 5 C 2.911401 2.551156 3.997918 3.506640 0.000000 6 H 3.840119 3.404526 4.926748 4.286247 1.095559 7 H 3.474091 3.086273 4.499700 3.933750 1.123524 8 C 2.473245 1.481218 3.468546 2.176334 1.537713 9 H 3.059953 2.113410 3.977742 2.593980 2.186798 10 H 3.290937 2.125943 4.197020 2.424612 2.149675 11 C 2.578251 2.948165 3.538792 4.036398 1.520742 12 H 3.304238 3.753570 4.165081 4.815935 2.124209 13 H 3.317792 3.693839 4.217733 4.760124 2.147640 14 C 1.494191 2.498931 2.184356 3.495712 2.614336 15 H 2.126338 3.243191 2.473850 4.153155 3.324415 16 H 2.121795 3.178350 2.515210 4.090898 3.373151 6 7 8 9 10 6 H 0.000000 7 H 1.777109 0.000000 8 C 2.142553 2.167672 0.000000 9 H 2.306643 3.037583 1.129996 0.000000 10 H 2.627393 2.291644 1.096384 1.780380 0.000000 11 C 2.135135 2.155057 2.615779 3.150650 3.472698 12 H 2.691205 2.217096 3.426231 4.110110 4.089215 13 H 2.238558 2.944779 3.229133 3.419397 4.153405 14 C 3.434652 3.213504 2.980759 3.531941 3.918365 15 H 4.210393 3.620888 3.830099 4.535644 4.629723 16 H 3.976542 4.142318 3.681954 3.948023 4.718556 11 12 13 14 15 11 C 0.000000 12 H 1.108271 0.000000 13 H 1.105949 1.762164 0.000000 14 C 1.535152 2.151029 2.174710 0.000000 15 H 2.159542 2.222430 2.869513 1.113055 0.000000 16 H 2.174169 2.851415 2.279822 1.110726 1.768275 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 0.409095 1.418373 -0.066055 2 6 0 -0.901246 1.183109 -0.057011 3 1 0 0.800756 2.433760 -0.132430 4 1 0 -1.632454 1.988282 -0.120377 5 6 0 -0.523725 -1.338360 -0.146828 6 1 0 -0.822232 -2.175682 0.493512 7 1 0 -0.690789 -1.673529 -1.206100 8 6 0 -1.478079 -0.167015 0.139036 9 1 0 -1.831112 -0.229285 1.210661 10 1 0 -2.371008 -0.292187 -0.484718 11 6 0 0.965175 -1.096673 0.046613 12 1 0 1.484151 -1.623728 -0.778701 13 1 0 1.289284 -1.607227 0.972578 14 6 0 1.454880 0.358243 0.056680 15 1 0 2.183654 0.485745 -0.774898 16 1 0 2.033149 0.547785 0.985868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6222691 4.5289836 2.4483329 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8575043390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_3_product_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993643 -0.003212 0.000013 -0.112529 Ang= -12.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.151527293124E-02 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0001 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 -0.004241967 0.001829143 -0.001122866 2 6 -0.000727179 0.006145805 -0.002167228 3 1 -0.000438739 -0.000229163 0.001898886 4 1 -0.000413838 0.000668361 0.001713992 5 6 0.009125669 0.003849936 0.010075840 6 1 0.003759730 -0.005986066 -0.001905825 7 1 -0.000699336 0.002166430 -0.005968305 8 6 0.002160358 -0.008344630 -0.011145126 9 1 -0.001935567 -0.000613943 0.007132108 10 1 0.006309513 0.000695846 0.002476266 11 6 -0.006105751 -0.000471927 0.000209375 12 1 -0.002710156 -0.001890936 -0.000052122 13 1 -0.001490313 0.001420587 -0.001687434 14 6 -0.002643733 0.000452975 0.001544307 15 1 -0.000131968 0.000781968 -0.000490419 16 1 0.000183276 -0.000474388 -0.000511449 ------------------------------------------------------------------- Cartesian Forces: Max 0.011145126 RMS 0.003909087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012574067 RMS 0.002413292 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.13D-02 DEPred=-1.19D-02 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 8.09D-01 DXNew= 8.4853D-01 2.4255D+00 Trust test= 9.53D-01 RLast= 8.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00317 0.00540 0.01304 0.01429 0.01938 Eigenvalues --- 0.02650 0.02768 0.03306 0.03747 0.04715 Eigenvalues --- 0.04991 0.05552 0.05731 0.07909 0.09165 Eigenvalues --- 0.09411 0.10056 0.10116 0.10252 0.12333 Eigenvalues --- 0.12788 0.15963 0.15993 0.21197 0.21361 Eigenvalues --- 0.21993 0.28051 0.28486 0.30058 0.32364 Eigenvalues --- 0.32371 0.32371 0.32479 0.32545 0.32679 Eigenvalues --- 0.32683 0.32693 0.34409 0.34736 0.34748 Eigenvalues --- 0.37657 0.57088 RFO step: Lambda=-2.71800978D-03 EMin= 3.16542226D-03 Quartic linear search produced a step of -0.02778. Iteration 1 RMS(Cart)= 0.03853768 RMS(Int)= 0.00103865 Iteration 2 RMS(Cart)= 0.00112869 RMS(Int)= 0.00024291 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00024291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51584 0.00505 0.00015 0.00836 0.00877 2.52460 R2 2.06042 0.00015 0.00000 0.00041 0.00041 2.06083 R3 2.82361 0.00061 -0.00005 0.00270 0.00287 2.82648 R4 2.05883 0.00043 0.00010 0.00077 0.00086 2.05970 R5 2.79910 0.00996 0.00111 0.02471 0.02587 2.82497 R6 2.07031 0.00684 0.00013 0.01958 0.01971 2.09002 R7 2.12315 -0.00634 0.00023 -0.01974 -0.01951 2.10364 R8 2.90586 0.00009 -0.00042 0.00091 0.00040 2.90626 R9 2.87379 0.01257 0.00175 0.03265 0.03408 2.90786 R10 2.13538 -0.00738 0.00028 -0.02326 -0.02298 2.11241 R11 2.07187 0.00663 0.00016 0.01906 0.01922 2.09108 R12 2.09433 0.00200 0.00004 0.00564 0.00568 2.10001 R13 2.08994 0.00100 0.00025 0.00185 0.00210 2.09204 R14 2.90102 0.00219 0.00006 0.00623 0.00621 2.90723 R15 2.10337 -0.00028 -0.00005 -0.00062 -0.00067 2.10269 R16 2.09897 0.00029 0.00007 0.00058 0.00065 2.09962 A1 2.11593 0.00043 -0.00004 0.00323 0.00308 2.11901 A2 2.16873 0.00001 0.00012 -0.00068 -0.00056 2.16817 A3 1.99799 -0.00043 -0.00007 -0.00188 -0.00207 1.99593 A4 2.12890 -0.00146 -0.00039 -0.00454 -0.00540 2.12350 A5 2.14750 0.00110 0.00061 0.00335 0.00337 2.15088 A6 2.00420 0.00041 -0.00018 0.00509 0.00446 2.00866 A7 1.85724 -0.00083 -0.00088 -0.00719 -0.00845 1.84879 A8 1.88014 -0.00005 0.00022 0.00621 0.00698 1.88711 A9 1.89008 0.00124 0.00499 -0.00876 -0.00328 1.88680 A10 1.88623 0.00037 -0.00085 0.00116 0.00087 1.88710 A11 1.88906 0.00040 -0.00487 0.02306 0.01822 1.90729 A12 2.05209 -0.00115 0.00053 -0.01437 -0.01431 2.03778 A13 2.01311 -0.00132 0.00048 -0.01327 -0.01301 2.00010 A14 1.87278 0.00070 -0.00481 0.02724 0.02241 1.89519 A15 1.92403 0.00041 0.00467 -0.01855 -0.01350 1.91053 A16 1.90521 0.00014 -0.00070 0.00361 0.00334 1.90855 A17 1.88886 0.00079 0.00021 0.00640 0.00678 1.89565 A18 1.85334 -0.00071 -0.00063 -0.00472 -0.00556 1.84778 A19 1.86311 0.00113 0.00047 0.01891 0.01966 1.88277 A20 1.89659 0.00071 -0.00004 0.00599 0.00602 1.90261 A21 2.05304 0.00099 0.00044 -0.00305 -0.00353 2.04951 A22 1.84079 -0.00010 -0.00017 -0.00350 -0.00390 1.83689 A23 1.88201 -0.00134 -0.00037 0.00165 0.00140 1.88341 A24 1.91616 -0.00145 -0.00037 -0.01906 -0.01909 1.89707 A25 2.03601 0.00023 0.00005 -0.00296 -0.00321 2.03280 A26 1.89190 -0.00030 -0.00014 0.00400 0.00385 1.89575 A27 1.88812 -0.00002 0.00011 -0.00428 -0.00403 1.88409 A28 1.88865 0.00033 0.00003 0.00890 0.00911 1.89775 A29 1.91059 -0.00026 -0.00005 -0.00565 -0.00576 1.90483 A30 1.83856 0.00000 -0.00001 0.00042 0.00041 1.83897 D1 0.00574 -0.00010 -0.00020 0.00412 0.00362 0.00936 D2 -3.05463 -0.00099 -0.00085 -0.05728 -0.05822 -3.11286 D3 3.11026 0.00025 -0.00002 0.02742 0.02708 3.13734 D4 0.04989 -0.00063 -0.00067 -0.03399 -0.03476 0.01512 D5 0.11318 0.00028 -0.00183 0.02004 0.01811 0.13129 D6 2.24906 0.00063 -0.00187 0.03296 0.03102 2.28008 D7 -2.04884 0.00048 -0.00189 0.03330 0.03138 -2.01746 D8 -3.06324 0.00062 -0.00166 0.04202 0.04018 -3.02306 D9 -0.92736 0.00098 -0.00170 0.05494 0.05309 -0.87426 D10 1.05793 0.00082 -0.00172 0.05528 0.05345 1.11138 D11 -0.35295 -0.00004 0.00561 -0.01729 -0.01184 -0.36479 D12 1.77399 -0.00020 0.00179 -0.00094 0.00059 1.77458 D13 -2.49825 -0.00044 0.00019 -0.00104 -0.00077 -2.49902 D14 2.86454 -0.00078 0.00501 -0.07426 -0.06953 2.79502 D15 -1.29170 -0.00095 0.00119 -0.05792 -0.05710 -1.34880 D16 0.71924 -0.00118 -0.00041 -0.05802 -0.05846 0.66078 D17 2.62801 0.00041 -0.00017 0.05940 0.05903 2.68705 D18 0.51860 0.00030 0.00608 0.03030 0.03632 0.55492 D19 -1.49130 0.00063 0.00707 0.03052 0.03745 -1.45385 D20 -1.65499 -0.00039 -0.00149 0.05475 0.05314 -1.60185 D21 2.51878 -0.00050 0.00477 0.02564 0.03043 2.54922 D22 0.50888 -0.00017 0.00575 0.02587 0.03156 0.54044 D23 0.48836 -0.00038 -0.00808 0.07622 0.06785 0.55620 D24 -1.62105 -0.00049 -0.00182 0.04712 0.04514 -1.57592 D25 2.65222 -0.00016 -0.00084 0.04734 0.04627 2.69849 D26 1.69090 -0.00065 -0.00039 -0.09727 -0.09740 1.59350 D27 -0.28669 -0.00143 -0.00041 -0.10546 -0.10580 -0.39249 D28 -2.47643 -0.00084 -0.00021 -0.08212 -0.08216 -2.55859 D29 -0.31581 -0.00052 0.00123 -0.09625 -0.09521 -0.41102 D30 -2.29340 -0.00130 0.00122 -0.10445 -0.10360 -2.39700 D31 1.80005 -0.00072 0.00142 -0.08110 -0.07996 1.72008 D32 -2.45771 -0.00052 0.00560 -0.10656 -0.10097 -2.55869 D33 1.84789 -0.00130 0.00558 -0.11476 -0.10937 1.73852 D34 -0.34186 -0.00071 0.00578 -0.09141 -0.08573 -0.42758 D35 0.04526 0.00002 -0.00095 0.04320 0.04217 0.08743 D36 -2.09232 -0.00001 -0.00083 0.03285 0.03199 -2.06033 D37 2.19573 -0.00005 -0.00081 0.03051 0.02965 2.22538 D38 2.15131 0.00112 -0.00034 0.06739 0.06690 2.21820 D39 0.01373 0.00109 -0.00021 0.05704 0.05672 0.07045 D40 -1.98141 0.00105 -0.00020 0.05470 0.05438 -1.92703 D41 -2.13479 -0.00048 -0.00092 0.05430 0.05334 -2.08145 D42 2.01081 -0.00051 -0.00079 0.04395 0.04317 2.05398 D43 0.01567 -0.00055 -0.00077 0.04162 0.04083 0.05650 Item Value Threshold Converged? Maximum Force 0.012574 0.000450 NO RMS Force 0.002413 0.000300 NO Maximum Displacement 0.146746 0.001800 NO RMS Displacement 0.038629 0.001200 NO Predicted change in Energy=-1.578729D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619735 -1.874223 0.084840 2 6 0 0.714982 -1.872648 0.027179 3 1 0 -1.184424 -0.949334 0.207298 4 1 0 1.290162 -0.950423 0.108709 5 6 0 0.802343 -4.418605 0.183214 6 1 0 1.252219 -5.235692 -0.411086 7 1 0 1.024348 -4.657078 1.247665 8 6 0 1.527804 -3.110810 -0.175381 9 1 0 1.856710 -3.150401 -1.243001 10 1 0 2.455194 -3.045379 0.424724 11 6 0 -0.720228 -4.449152 -0.037412 12 1 0 -1.166204 -5.093461 0.750565 13 1 0 -0.935942 -4.965767 -0.992482 14 6 0 -1.465141 -3.103134 -0.025682 15 1 0 -2.197302 -3.107184 0.812186 16 1 0 -2.075804 -3.016686 -0.949853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335963 0.000000 3 H 1.090545 2.119598 0.000000 4 H 2.121717 1.089944 2.476549 0.000000 5 C 2.916482 2.552229 3.997957 3.503113 0.000000 6 H 3.879385 3.433768 4.969154 4.316846 1.105989 7 H 3.435034 3.055871 4.439415 3.886795 1.113199 8 C 2.491743 1.494909 3.489212 2.191906 1.537924 9 H 3.086191 2.132968 4.024495 2.643482 2.180394 10 H 3.307918 2.135808 4.205651 2.417852 2.162405 11 C 2.579788 2.949978 3.538939 4.037836 1.538776 12 H 3.332463 3.799445 4.179624 4.859061 2.156965 13 H 3.289111 3.651389 4.199160 4.721350 2.168705 14 C 1.495710 2.503962 2.184476 3.499131 2.629750 15 H 2.130244 3.259096 2.459294 4.160396 3.333662 16 H 2.120365 3.170473 2.531304 4.088975 3.396019 6 7 8 9 10 6 H 0.000000 7 H 1.771489 0.000000 8 C 2.155604 2.160897 0.000000 9 H 2.325066 3.027593 1.117837 0.000000 10 H 2.634995 2.306974 1.106554 1.774970 0.000000 11 C 2.156113 2.176741 2.619893 3.127428 3.502493 12 H 2.686714 2.288243 3.470729 4.109477 4.173169 13 H 2.280116 2.992705 3.190386 3.340243 4.146827 14 C 3.475685 3.199017 2.996696 3.538191 3.946547 15 H 4.233927 3.601506 3.853792 4.545401 4.669011 16 H 4.036087 4.138951 3.687093 3.945692 4.735001 11 12 13 14 15 11 C 0.000000 12 H 1.111277 0.000000 13 H 1.107060 1.762821 0.000000 14 C 1.538441 2.157156 2.164291 0.000000 15 H 2.168973 2.238807 2.881351 1.112698 0.000000 16 H 2.173038 2.834040 2.258322 1.111069 1.768539 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 0.568122 1.365655 -0.075477 2 6 0 -0.764398 1.277176 -0.038624 3 1 0 1.070891 2.326077 -0.194232 4 1 0 -1.399218 2.157998 -0.134195 5 6 0 -0.677005 -1.269528 -0.181934 6 1 0 -1.080032 -2.112524 0.409790 7 1 0 -0.865417 -1.527219 -1.248381 8 6 0 -1.494805 -0.012229 0.158088 9 1 0 -1.837232 -0.069224 1.220657 10 1 0 -2.414829 -0.012372 -0.456743 11 6 0 0.840445 -1.196003 0.062546 12 1 0 1.341430 -1.812166 -0.714818 13 1 0 1.075354 -1.692576 1.023699 14 6 0 1.492781 0.197266 0.054985 15 1 0 2.236783 0.239030 -0.771341 16 1 0 2.081421 0.328953 0.988064 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6047654 4.4850031 2.4370251 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5752499286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_3_product_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998468 -0.001193 0.000855 0.055305 Ang= -6.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.296781628379E-03 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 1.0000 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 0.001999602 -0.000178302 -0.000127297 2 6 -0.002053647 -0.000343871 -0.000117232 3 1 0.000294121 -0.000313029 0.000550688 4 1 -0.000348316 -0.000545030 -0.000055166 5 6 -0.000516461 0.001891462 0.002943661 6 1 0.000787096 -0.001574306 0.000690224 7 1 -0.002031943 0.001045719 -0.002145709 8 6 -0.001473719 -0.001692328 -0.004100180 9 1 -0.001528945 0.000712996 0.002827202 10 1 0.001737729 -0.000007928 0.000015246 11 6 0.001049860 0.000100011 0.000678892 12 1 0.000675291 -0.000148438 -0.001171117 13 1 0.000808133 0.000858980 -0.000695708 14 6 0.000098352 0.000273040 0.001476098 15 1 0.000611575 0.000390487 -0.000481110 16 1 -0.000108729 -0.000469463 -0.000288492 ------------------------------------------------------------------- Cartesian Forces: Max 0.004100180 RMS 0.001287405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003175316 RMS 0.000761053 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.81D-03 DEPred=-1.58D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 1.4270D+00 1.1866D+00 Trust test= 1.15D+00 RLast= 3.96D-01 DXMaxT set to 1.19D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00524 0.01299 0.01507 0.01934 Eigenvalues --- 0.02671 0.02829 0.03341 0.03784 0.04707 Eigenvalues --- 0.05000 0.05556 0.05714 0.07931 0.09131 Eigenvalues --- 0.09524 0.10048 0.10080 0.10098 0.12280 Eigenvalues --- 0.12708 0.15999 0.16027 0.20885 0.21041 Eigenvalues --- 0.21986 0.27952 0.28467 0.30365 0.30884 Eigenvalues --- 0.32364 0.32371 0.32397 0.32544 0.32618 Eigenvalues --- 0.32683 0.32690 0.33398 0.34737 0.34766 Eigenvalues --- 0.43708 0.61742 RFO step: Lambda=-1.69817588D-03 EMin= 2.18429865D-03 Quartic linear search produced a step of 0.50405. Iteration 1 RMS(Cart)= 0.07226660 RMS(Int)= 0.00326363 Iteration 2 RMS(Cart)= 0.00382147 RMS(Int)= 0.00098212 Iteration 3 RMS(Cart)= 0.00000604 RMS(Int)= 0.00098210 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52460 -0.00279 0.00442 -0.00528 0.00014 2.52475 R2 2.06083 -0.00036 0.00021 -0.00138 -0.00117 2.05966 R3 2.82648 -0.00098 0.00145 -0.00158 0.00085 2.82734 R4 2.05970 -0.00065 0.00044 -0.00238 -0.00194 2.05775 R5 2.82497 -0.00063 0.01304 -0.00224 0.01093 2.83590 R6 2.09002 0.00111 0.00993 0.00295 0.01289 2.10290 R7 2.10364 -0.00268 -0.00983 -0.00844 -0.01827 2.08537 R8 2.90626 -0.00148 0.00020 -0.00979 -0.01029 2.89597 R9 2.90786 -0.00252 0.01718 -0.01248 0.00356 2.91143 R10 2.11241 -0.00318 -0.01158 -0.01002 -0.02161 2.09080 R11 2.09108 0.00146 0.00969 0.00431 0.01399 2.10508 R12 2.10001 -0.00102 0.00286 -0.00424 -0.00137 2.09864 R13 2.09204 0.00004 0.00106 0.00035 0.00141 2.09345 R14 2.90723 -0.00060 0.00313 -0.00228 0.00073 2.90796 R15 2.10269 -0.00077 -0.00034 -0.00312 -0.00346 2.09923 R16 2.09962 0.00026 0.00033 0.00106 0.00139 2.10100 A1 2.11901 0.00003 0.00155 0.00075 0.00256 2.12158 A2 2.16817 -0.00028 -0.00028 -0.00346 -0.00435 2.16382 A3 1.99593 0.00025 -0.00104 0.00254 0.00175 1.99768 A4 2.12350 -0.00025 -0.00272 0.00150 -0.00089 2.12261 A5 2.15088 0.00048 0.00170 -0.00301 -0.00317 2.14771 A6 2.00866 -0.00023 0.00225 0.00156 0.00412 2.01278 A7 1.84879 -0.00013 -0.00426 0.00073 -0.00426 1.84453 A8 1.88711 0.00012 0.00352 0.00554 0.01015 1.89726 A9 1.88680 0.00011 -0.00165 -0.00009 0.00001 1.88681 A10 1.88710 0.00096 0.00044 0.01111 0.01313 1.90022 A11 1.90729 -0.00064 0.00918 0.00225 0.01251 1.91979 A12 2.03778 -0.00040 -0.00721 -0.01800 -0.02972 2.00806 A13 2.00010 -0.00015 -0.00656 -0.01538 -0.02506 1.97504 A14 1.89519 -0.00012 0.01129 0.00956 0.02153 1.91672 A15 1.91053 -0.00013 -0.00680 -0.00287 -0.00842 1.90211 A16 1.90855 0.00033 0.00168 0.00778 0.01050 1.91905 A17 1.89565 0.00022 0.00342 0.00204 0.00595 1.90159 A18 1.84778 -0.00015 -0.00280 0.00000 -0.00316 1.84462 A19 1.88277 -0.00045 0.00991 -0.00242 0.00895 1.89172 A20 1.90261 -0.00036 0.00304 -0.00205 0.00188 1.90449 A21 2.04951 0.00037 -0.00178 -0.00973 -0.01571 2.03381 A22 1.83689 0.00022 -0.00196 0.00566 0.00304 1.83992 A23 1.88341 0.00012 0.00071 0.00508 0.00698 1.89039 A24 1.89707 0.00009 -0.00962 0.00513 -0.00320 1.89387 A25 2.03280 -0.00031 -0.00162 -0.00575 -0.00924 2.02356 A26 1.89575 0.00005 0.00194 0.00253 0.00483 1.90058 A27 1.88409 0.00020 -0.00203 0.00052 -0.00083 1.88326 A28 1.89775 0.00022 0.00459 0.00561 0.01092 1.90867 A29 1.90483 -0.00015 -0.00290 -0.00436 -0.00700 1.89783 A30 1.83897 0.00003 0.00021 0.00220 0.00221 1.84118 D1 0.00936 -0.00014 0.00182 -0.01184 -0.01029 -0.00093 D2 -3.11286 -0.00023 -0.02935 -0.01530 -0.04478 3.12555 D3 3.13734 -0.00025 0.01365 -0.02744 -0.01391 3.12342 D4 0.01512 -0.00033 -0.01752 -0.03090 -0.04840 -0.03328 D5 0.13129 0.00022 0.00913 0.01461 0.02346 0.15475 D6 2.28008 0.00033 0.01563 0.01996 0.03519 2.31527 D7 -2.01746 0.00048 0.01582 0.02406 0.03979 -1.97767 D8 -3.02306 0.00012 0.02025 -0.00001 0.02007 -3.00298 D9 -0.87426 0.00022 0.02676 0.00534 0.03180 -0.84246 D10 1.11138 0.00038 0.02694 0.00944 0.03640 1.14779 D11 -0.36479 -0.00011 -0.00597 -0.03498 -0.04064 -0.40543 D12 1.77458 0.00013 0.00030 -0.02827 -0.02837 1.74621 D13 -2.49902 -0.00019 -0.00039 -0.02457 -0.02493 -2.52395 D14 2.79502 -0.00019 -0.03504 -0.03823 -0.07309 2.72193 D15 -1.34880 0.00005 -0.02878 -0.03152 -0.06082 -1.40962 D16 0.66078 -0.00027 -0.02947 -0.02782 -0.05738 0.60340 D17 2.68705 0.00043 0.02976 0.10566 0.13449 2.82154 D18 0.55492 0.00045 0.01831 0.09808 0.11627 0.67119 D19 -1.45385 0.00033 0.01888 0.09279 0.11102 -1.34283 D20 -1.60185 0.00082 0.02679 0.11495 0.14156 -1.46029 D21 2.54922 0.00084 0.01534 0.10736 0.12333 2.67254 D22 0.54044 0.00072 0.01591 0.10208 0.11808 0.65852 D23 0.55620 0.00047 0.03420 0.11399 0.14716 0.70337 D24 -1.57592 0.00048 0.02275 0.10641 0.12893 -1.44699 D25 2.69849 0.00036 0.02332 0.10112 0.12369 2.82218 D26 1.59350 -0.00071 -0.04910 -0.12290 -0.17155 1.42195 D27 -0.39249 -0.00056 -0.05333 -0.12724 -0.18078 -0.57326 D28 -2.55859 -0.00065 -0.04141 -0.12500 -0.16617 -2.72476 D29 -0.41102 -0.00027 -0.04799 -0.12489 -0.17308 -0.58410 D30 -2.39700 -0.00012 -0.05222 -0.12923 -0.18231 -2.57931 D31 1.72008 -0.00022 -0.04031 -0.12699 -0.16771 1.55237 D32 -2.55869 -0.00073 -0.05090 -0.12829 -0.17871 -2.73740 D33 1.73852 -0.00058 -0.05513 -0.13263 -0.18794 1.55058 D34 -0.42758 -0.00068 -0.04321 -0.13039 -0.17334 -0.60092 D35 0.08743 0.00035 0.02125 0.06695 0.08776 0.17519 D36 -2.06033 0.00034 0.01613 0.06320 0.07921 -1.98112 D37 2.22538 0.00026 0.01495 0.05991 0.07450 2.29988 D38 2.21820 0.00012 0.03372 0.06099 0.09416 2.31237 D39 0.07045 0.00010 0.02859 0.05724 0.08561 0.15605 D40 -1.92703 0.00003 0.02741 0.05395 0.08090 -1.84614 D41 -2.08145 0.00048 0.02689 0.07276 0.09967 -1.98178 D42 2.05398 0.00047 0.02176 0.06901 0.09112 2.14509 D43 0.05650 0.00040 0.02058 0.06573 0.08640 0.14290 Item Value Threshold Converged? Maximum Force 0.003175 0.000450 NO RMS Force 0.000761 0.000300 NO Maximum Displacement 0.307604 0.001800 NO RMS Displacement 0.072961 0.001200 NO Predicted change in Energy=-1.225132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.615851 -1.881277 0.117831 2 6 0 0.715644 -1.880508 0.007728 3 1 0 -1.173903 -0.962422 0.297334 4 1 0 1.294883 -0.962304 0.092122 5 6 0 0.798526 -4.400313 0.238784 6 1 0 1.279572 -5.277625 -0.248309 7 1 0 0.962660 -4.533282 1.321909 8 6 0 1.518923 -3.127627 -0.219243 9 1 0 1.788587 -3.210646 -1.289064 10 1 0 2.484758 -3.041340 0.329047 11 6 0 -0.709157 -4.445435 -0.075048 12 1 0 -1.192936 -5.153054 0.631037 13 1 0 -0.857401 -4.885436 -1.080859 14 6 0 -1.464834 -3.106449 -0.011328 15 1 0 -2.189533 -3.132298 0.830198 16 1 0 -2.080953 -2.999960 -0.930656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336039 0.000000 3 H 1.089925 2.120646 0.000000 4 H 2.120396 1.088917 2.477300 0.000000 5 C 2.891476 2.531734 3.963963 3.476750 0.000000 6 H 3.906644 3.453111 4.993820 4.328756 1.112808 7 H 3.312799 2.970741 4.285522 3.791390 1.103531 8 C 2.494848 1.500693 3.493748 2.199038 1.532479 9 H 3.086729 2.145261 4.043206 2.684485 2.174822 10 H 3.317248 2.140220 4.208171 2.407141 2.167564 11 C 2.573095 2.935262 3.533559 4.021981 1.540661 12 H 3.361686 3.839368 4.203941 4.903270 2.164809 13 H 3.243483 3.562174 4.170088 4.625925 2.172302 14 C 1.496162 2.501555 2.185582 3.496298 2.619053 15 H 2.132838 3.268561 2.454346 4.170706 3.299414 16 H 2.120684 3.155105 2.546028 4.073620 3.408808 6 7 8 9 10 6 H 0.000000 7 H 1.766370 0.000000 8 C 2.163475 2.158806 0.000000 9 H 2.369530 3.041168 1.106404 0.000000 10 H 2.605145 2.351265 1.113959 1.769633 0.000000 11 C 2.162776 2.180408 2.592634 3.039287 3.512246 12 H 2.627177 2.346916 3.489915 4.043416 4.251583 13 H 2.326715 3.034786 3.078830 3.138395 4.069220 14 C 3.507410 3.115462 2.991067 3.496886 3.964766 15 H 4.219040 3.484374 3.854088 4.508087 4.701960 16 H 4.116610 4.085181 3.671718 3.891809 4.736484 11 12 13 14 15 11 C 0.000000 12 H 1.110550 0.000000 13 H 1.107805 1.764877 0.000000 14 C 1.538828 2.162210 2.162791 0.000000 15 H 2.176078 2.261930 2.915512 1.110866 0.000000 16 H 2.168706 2.804153 2.252701 1.111803 1.769155 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 0.619280 1.336730 -0.098974 2 6 0 -0.713880 1.299969 -0.019384 3 1 0 1.155108 2.270750 -0.267596 4 1 0 -1.316753 2.201284 -0.118957 5 6 0 -0.720180 -1.221508 -0.246951 6 1 0 -1.187285 -2.111371 0.230855 7 1 0 -0.855596 -1.360657 -1.333266 8 6 0 -1.486583 0.030945 0.191773 9 1 0 -1.778267 -0.058107 1.255314 10 1 0 -2.441637 0.089054 -0.378665 11 6 0 0.780578 -1.223474 0.101409 12 1 0 1.300238 -1.918148 -0.591918 13 1 0 0.918084 -1.657629 1.111278 14 6 0 1.499368 0.136272 0.052176 15 1 0 2.243625 0.129715 -0.772482 16 1 0 2.090975 0.261506 0.985140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6334949 4.4913361 2.4651487 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7713248038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_3_product_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999805 -0.002160 0.001768 0.019555 Ang= -2.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.202337929764E-02 A.U. after 13 cycles NFock= 12 Conv=0.17D-08 -V/T= 0.9999 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 0.001817853 -0.000276240 -0.000936070 2 6 -0.000006189 -0.001809946 0.000763158 3 1 0.000254038 -0.000060240 -0.000087772 4 1 0.000035600 -0.000520741 -0.000461893 5 6 -0.002691375 -0.002829047 -0.002373291 6 1 -0.000568562 0.001167266 0.001836741 7 1 -0.001746965 0.000720127 0.001937923 8 6 0.000424098 0.003128388 0.002169694 9 1 -0.000963544 0.001094508 -0.001673976 10 1 -0.001074208 -0.000638242 -0.001579829 11 6 0.001635161 -0.000665998 0.000188059 12 1 0.001088767 0.000146719 -0.001052010 13 1 0.001282051 0.000646146 -0.000134381 14 6 0.000309517 0.000043319 0.001248504 15 1 0.000651210 -0.000020415 -0.000004835 16 1 -0.000447451 -0.000125606 0.000159978 ------------------------------------------------------------------- Cartesian Forces: Max 0.003128388 RMS 0.001253911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004304639 RMS 0.000837304 Search for a local minimum. Step number 5 out of a maximum of 99 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 4 5 DE= -1.73D-03 DEPred=-1.23D-03 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 7.24D-01 DXNew= 1.9956D+00 2.1716D+00 Trust test= 1.41D+00 RLast= 7.24D-01 DXMaxT set to 2.00D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00055 0.00538 0.01386 0.01604 0.01934 Eigenvalues --- 0.02768 0.02880 0.03459 0.03886 0.04725 Eigenvalues --- 0.05066 0.05575 0.05776 0.07789 0.08916 Eigenvalues --- 0.09324 0.09807 0.09943 0.10015 0.12146 Eigenvalues --- 0.12633 0.16000 0.16050 0.20315 0.20718 Eigenvalues --- 0.21996 0.28062 0.29301 0.30284 0.32335 Eigenvalues --- 0.32368 0.32371 0.32514 0.32588 0.32674 Eigenvalues --- 0.32686 0.32921 0.34732 0.34754 0.38859 Eigenvalues --- 0.48036 0.61075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.83294716D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.55064 -2.55064 Iteration 1 RMS(Cart)= 0.12346815 RMS(Int)= 0.30650613 Iteration 2 RMS(Cart)= 0.11496105 RMS(Int)= 0.19983998 Iteration 3 RMS(Cart)= 0.11161238 RMS(Int)= 0.10560103 Iteration 4 RMS(Cart)= 0.08502382 RMS(Int)= 0.04255412 Iteration 5 RMS(Cart)= 0.02506511 RMS(Int)= 0.03292094 Iteration 6 RMS(Cart)= 0.00101189 RMS(Int)= 0.03291220 Iteration 7 RMS(Cart)= 0.00003825 RMS(Int)= 0.03291219 Iteration 8 RMS(Cart)= 0.00000249 RMS(Int)= 0.03291219 Iteration 9 RMS(Cart)= 0.00000013 RMS(Int)= 0.03291219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52475 -0.00213 0.00037 0.00696 0.04290 2.56765 R2 2.05966 -0.00020 -0.00299 -0.00138 -0.00437 2.05529 R3 2.82734 -0.00016 0.00218 0.01370 0.05062 2.87795 R4 2.05775 -0.00046 -0.00495 -0.00263 -0.00758 2.05018 R5 2.83590 -0.00329 0.02788 0.00744 0.03885 2.87475 R6 2.10290 -0.00197 0.03287 0.00255 0.03541 2.13831 R7 2.08537 0.00156 -0.04660 -0.00242 -0.04903 2.03634 R8 2.89597 0.00139 -0.02625 0.00547 -0.04175 2.85421 R9 2.91143 -0.00430 0.00908 -0.00465 -0.03548 2.87595 R10 2.09080 0.00130 -0.05511 -0.00814 -0.06324 2.02756 R11 2.10508 -0.00176 0.03569 0.00359 0.03929 2.14436 R12 2.09864 -0.00124 -0.00350 -0.00520 -0.00870 2.08993 R13 2.09345 -0.00031 0.00359 0.00115 0.00474 2.09819 R14 2.90796 -0.00037 0.00187 0.00584 -0.00152 2.90644 R15 2.09923 -0.00043 -0.00883 -0.00564 -0.01447 2.08476 R16 2.10100 0.00010 0.00354 0.00220 0.00574 2.10674 A1 2.12158 -0.00019 0.00654 0.00180 0.01523 2.13681 A2 2.16382 0.00000 -0.01111 -0.00434 -0.02917 2.13465 A3 1.99768 0.00019 0.00445 0.00269 0.01404 2.01172 A4 2.12261 0.00041 -0.00228 0.00917 0.02890 2.15151 A5 2.14771 -0.00007 -0.00809 -0.01712 -0.07939 2.06832 A6 2.01278 -0.00034 0.01051 0.00768 0.04361 2.05639 A7 1.84453 0.00018 -0.01087 0.00487 -0.03434 1.81019 A8 1.89726 0.00016 0.02588 0.03056 0.10565 2.00290 A9 1.88681 -0.00017 0.00002 0.02113 0.08676 1.97356 A10 1.90022 0.00063 0.03349 0.02638 0.09060 1.99083 A11 1.91979 -0.00065 0.03191 0.01114 0.06656 1.98635 A12 2.00806 -0.00012 -0.07580 -0.08669 -0.29947 1.70859 A13 1.97504 0.00024 -0.06393 -0.06426 -0.20838 1.76666 A14 1.91672 -0.00062 0.05491 0.01304 0.07578 1.99250 A15 1.90211 -0.00010 -0.02147 0.01042 0.03410 1.93621 A16 1.91905 0.00036 0.02678 0.02269 0.06472 1.98377 A17 1.90159 0.00001 0.01517 0.02116 0.06400 1.96559 A18 1.84462 0.00011 -0.00806 0.00147 -0.02034 1.82429 A19 1.89172 -0.00060 0.02283 0.01711 0.09592 1.98764 A20 1.90449 -0.00036 0.00478 0.00662 0.02329 1.92778 A21 2.03381 -0.00021 -0.04006 -0.06301 -0.22205 1.81175 A22 1.83992 0.00017 0.00774 0.01299 0.00068 1.84061 A23 1.89039 0.00055 0.01780 0.01955 0.08752 1.97792 A24 1.89387 0.00048 -0.00816 0.01388 0.02585 1.91972 A25 2.02356 -0.00011 -0.02357 -0.02157 -0.11276 1.91080 A26 1.90058 0.00029 0.01232 0.01374 0.03149 1.93207 A27 1.88326 -0.00014 -0.00211 -0.00267 0.03089 1.91415 A28 1.90867 -0.00013 0.02785 0.01655 0.07432 1.98299 A29 1.89783 0.00010 -0.01785 -0.00676 -0.01760 1.88023 A30 1.84118 0.00000 0.00564 0.00239 -0.00014 1.84105 D1 -0.00093 -0.00007 -0.02625 -0.04768 -0.07249 -0.07342 D2 3.12555 0.00005 -0.11421 -0.07065 -0.18686 2.93869 D3 3.12342 -0.00007 -0.03549 -0.03569 -0.04925 3.07417 D4 -0.03328 0.00006 -0.12346 -0.05865 -0.16362 -0.19690 D5 0.15475 -0.00006 0.05983 -0.05199 -0.01049 0.14426 D6 2.31527 -0.00008 0.08975 -0.03462 0.02830 2.34357 D7 -1.97767 -0.00001 0.10148 -0.02624 0.06241 -1.91526 D8 -3.00298 -0.00006 0.05120 -0.04076 0.01125 -2.99173 D9 -0.84246 -0.00008 0.08112 -0.02339 0.05004 -0.79242 D10 1.14779 0.00000 0.09285 -0.01502 0.08415 1.23194 D11 -0.40543 0.00004 -0.10367 -0.10347 -0.17685 -0.58227 D12 1.74621 0.00021 -0.07237 -0.10998 -0.19027 1.55594 D13 -2.52395 -0.00006 -0.06360 -0.09518 -0.14781 -2.67176 D14 2.72193 0.00017 -0.18642 -0.12508 -0.28498 2.43695 D15 -1.40962 0.00033 -0.15513 -0.13158 -0.29840 -1.70802 D16 0.60340 0.00006 -0.14635 -0.11679 -0.25595 0.34746 D17 2.82154 0.00040 0.34305 0.36211 0.66302 -2.79862 D18 0.67119 0.00077 0.29655 0.37404 0.66913 1.34032 D19 -1.34283 0.00044 0.28317 0.34779 0.61262 -0.73022 D20 -1.46029 0.00102 0.36106 0.39808 0.74677 -0.71352 D21 2.67254 0.00140 0.31456 0.41001 0.75288 -2.85776 D22 0.65852 0.00106 0.30118 0.38376 0.69637 1.35489 D23 0.70337 0.00058 0.37536 0.37072 0.68712 1.39048 D24 -1.44699 0.00095 0.32886 0.38265 0.69323 -0.75376 D25 2.82218 0.00062 0.31548 0.35641 0.63671 -2.82429 D26 1.42195 -0.00048 -0.43756 -0.47498 -0.89653 0.52541 D27 -0.57326 -0.00018 -0.46110 -0.50284 -0.96853 -1.54179 D28 -2.72476 -0.00037 -0.42385 -0.48015 -0.87416 2.68426 D29 -0.58410 -0.00025 -0.44148 -0.49836 -0.95025 -1.53435 D30 -2.57931 0.00005 -0.46501 -0.52623 -1.02224 2.68163 D31 1.55237 -0.00014 -0.42777 -0.50353 -0.92788 0.62449 D32 -2.73740 -0.00048 -0.45582 -0.47792 -0.90431 2.64148 D33 1.55058 -0.00018 -0.47936 -0.50578 -0.97630 0.57428 D34 -0.60092 -0.00038 -0.44212 -0.48309 -0.88194 -1.48286 D35 0.17519 0.00061 0.22386 0.32105 0.49945 0.67465 D36 -1.98112 0.00042 0.20203 0.30520 0.48590 -1.49522 D37 2.29988 0.00043 0.19002 0.29717 0.45535 2.75522 D38 2.31237 0.00012 0.24018 0.31466 0.52746 2.83983 D39 0.15605 -0.00008 0.21835 0.29881 0.51390 0.66996 D40 -1.84614 -0.00006 0.20634 0.29078 0.48335 -1.36279 D41 -1.98178 0.00085 0.25423 0.34701 0.59372 -1.38806 D42 2.14509 0.00065 0.23240 0.33116 0.58016 2.72525 D43 0.14290 0.00067 0.22039 0.32313 0.54961 0.69251 Item Value Threshold Converged? Maximum Force 0.004305 0.000450 NO RMS Force 0.000837 0.000300 NO Maximum Displacement 1.803416 0.001800 NO RMS Displacement 0.420509 0.001200 NO Predicted change in Energy=-5.260642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564190 -1.959091 0.273927 2 6 0 0.749097 -1.950600 -0.074477 3 1 0 -1.058756 -1.091865 0.705465 4 1 0 1.376243 -1.067664 -0.010203 5 6 0 0.690100 -4.218786 0.510018 6 1 0 1.225446 -5.196224 0.706018 7 1 0 0.515794 -3.820726 1.496100 8 6 0 1.418194 -3.273435 -0.415967 9 1 0 1.348909 -3.546240 -1.451326 10 1 0 2.532707 -3.229926 -0.207109 11 6 0 -0.576219 -4.387622 -0.317069 12 1 0 -1.078455 -5.362370 -0.173064 13 1 0 -0.341890 -4.332702 -1.400984 14 6 0 -1.445995 -3.187721 0.094326 15 1 0 -2.050406 -3.369551 0.999141 16 1 0 -2.181596 -3.005454 -0.723312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358742 0.000000 3 H 1.087613 2.148038 0.000000 4 H 2.154218 1.084906 2.538108 0.000000 5 C 2.595227 2.343028 3.588082 3.266649 0.000000 6 H 3.724048 3.371966 4.697163 4.192937 1.131546 7 H 2.475027 2.453265 3.248229 3.254024 1.077586 8 C 2.476551 1.521250 3.485993 2.243175 1.510383 9 H 3.025804 2.191245 4.058640 2.867215 2.175596 10 H 3.381891 2.198984 4.278166 2.459991 2.210728 11 C 2.499437 2.784670 3.484312 3.863728 1.521888 12 H 3.470819 3.871672 4.359979 4.949401 2.214086 13 H 2.913550 2.936713 3.931164 3.942934 2.174836 14 C 1.522948 2.525349 2.217219 3.531373 2.408069 15 H 2.173516 3.317121 2.501493 4.249633 2.910466 16 H 2.169185 3.181614 2.638939 4.113609 3.352598 6 7 8 9 10 6 H 0.000000 7 H 1.737766 0.000000 8 C 2.234529 2.184000 0.000000 9 H 2.718792 3.075182 1.072936 0.000000 10 H 2.531613 2.705163 1.134748 1.746285 0.000000 11 C 2.224082 2.191220 2.286674 2.387589 3.319303 12 H 2.471508 2.775682 3.264339 3.290043 4.193921 13 H 2.764358 3.064448 2.278202 1.865438 3.302236 14 C 3.397771 2.492846 2.910554 3.213886 3.990327 15 H 3.762161 2.652528 3.747393 4.194204 4.741250 16 H 4.295392 3.586972 3.622812 3.645122 4.747790 11 12 13 14 15 11 C 0.000000 12 H 1.105944 0.000000 13 H 1.110315 1.763670 0.000000 14 C 1.538023 2.221639 2.183112 0.000000 15 H 2.223084 2.508004 3.099562 1.103207 0.000000 16 H 2.157002 2.659839 2.367561 1.114837 1.765396 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 0.516161 1.314060 -0.147195 2 6 0 -0.816650 1.196224 0.089258 3 1 0 0.968039 2.242416 -0.489048 4 1 0 -1.509426 2.028190 0.019153 5 6 0 -0.518835 -1.020948 -0.607329 6 1 0 -0.951901 -2.024782 -0.899167 7 1 0 -0.301041 -0.552027 -1.552776 8 6 0 -1.395998 -0.194098 0.302705 9 1 0 -1.386421 -0.521769 1.324337 10 1 0 -2.490004 -0.227862 0.003264 11 6 0 0.687382 -1.136590 0.313437 12 1 0 1.280475 -2.057508 0.160916 13 1 0 0.363703 -1.165467 1.375132 14 6 0 1.482052 0.151707 0.040842 15 1 0 2.169822 0.073346 -0.818167 16 1 0 2.132084 0.343340 0.926052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9489455 4.6281347 2.8120052 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 148.2753942982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_3_product_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999037 -0.026383 0.018836 -0.029565 Ang= -5.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.227078951466E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 1.0011 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 0.010253744 0.002434041 -0.010501200 2 6 -0.017637152 0.000452398 0.002277828 3 1 0.000365829 -0.000421603 -0.004176412 4 1 -0.001684081 -0.002008066 -0.001058722 5 6 0.017474077 -0.050209328 -0.011855842 6 1 -0.004769933 0.010955112 -0.006204221 7 1 -0.000713103 0.002795439 0.013742845 8 6 0.040082117 0.036627421 0.026384257 9 1 -0.000307077 -0.001432496 -0.015832196 10 1 -0.012602423 0.001017654 -0.000957932 11 6 -0.026726575 -0.012993782 0.013476781 12 1 -0.000272766 0.003717560 0.002426219 13 1 -0.004435083 -0.003703302 -0.001037238 14 6 -0.002347834 0.011428268 -0.010600953 15 1 0.002902677 -0.002016260 0.000593254 16 1 0.000417583 0.003356943 0.003323530 ------------------------------------------------------------------- Cartesian Forces: Max 0.050209328 RMS 0.013971376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028431889 RMS 0.007163141 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 DE= 2.47D-02 DEPred=-5.26D-03 R=-4.70D+00 Trust test=-4.70D+00 RLast= 3.91D+00 DXMaxT set to 9.98D-01 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65100. Iteration 1 RMS(Cart)= 0.14500764 RMS(Int)= 0.15645168 Iteration 2 RMS(Cart)= 0.10416709 RMS(Int)= 0.06064461 Iteration 3 RMS(Cart)= 0.05576354 RMS(Int)= 0.00763698 Iteration 4 RMS(Cart)= 0.00284546 RMS(Int)= 0.00710412 Iteration 5 RMS(Cart)= 0.00000657 RMS(Int)= 0.00710411 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00710411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56765 -0.00983 -0.02793 0.00000 -0.03441 2.53324 R2 2.05529 -0.00216 0.00285 0.00000 0.00285 2.05814 R3 2.87795 0.00324 -0.03295 0.00000 -0.03921 2.83874 R4 2.05018 -0.00267 0.00493 0.00000 0.00493 2.05511 R5 2.87475 0.00149 -0.02529 0.00000 -0.02627 2.84848 R6 2.13831 -0.01279 -0.02305 0.00000 -0.02305 2.11526 R7 2.03634 0.01372 0.03192 0.00000 0.03192 2.06826 R8 2.85421 0.02843 0.02718 0.00000 0.03131 2.88552 R9 2.87595 0.02048 0.02309 0.00000 0.03063 2.90659 R10 2.02756 0.01566 0.04117 0.00000 0.04117 2.06873 R11 2.14436 -0.01251 -0.02558 0.00000 -0.02558 2.11879 R12 2.08993 -0.00284 0.00567 0.00000 0.00567 2.09560 R13 2.09819 -0.00011 -0.00309 0.00000 -0.00309 2.09510 R14 2.90644 0.00653 0.00099 0.00000 0.00207 2.90851 R15 2.08476 -0.00077 0.00942 0.00000 0.00942 2.09418 R16 2.10674 -0.00216 -0.00373 0.00000 -0.00373 2.10300 A1 2.13681 -0.00569 -0.00992 0.00000 -0.01222 2.12459 A2 2.13465 0.01069 0.01899 0.00000 0.02361 2.15826 A3 2.01172 -0.00502 -0.00914 0.00000 -0.01144 2.00028 A4 2.15151 -0.00290 -0.01882 0.00000 -0.02358 2.12793 A5 2.06832 0.00495 0.05168 0.00000 0.06277 2.13108 A6 2.05639 -0.00199 -0.02839 0.00000 -0.03338 2.02301 A7 1.81019 0.00269 0.02236 0.00000 0.03027 1.84046 A8 2.00290 0.00299 -0.06878 0.00000 -0.07885 1.92405 A9 1.97356 0.00149 -0.05648 0.00000 -0.07042 1.90315 A10 1.99083 -0.01102 -0.05898 0.00000 -0.06873 1.92210 A11 1.98635 -0.00854 -0.04333 0.00000 -0.05118 1.93518 A12 1.70859 0.01184 0.19496 0.00000 0.22798 1.93657 A13 1.76666 0.00209 0.13565 0.00000 0.15441 1.92107 A14 1.99250 -0.00816 -0.04933 0.00000 -0.05320 1.93930 A15 1.93621 0.00484 -0.02220 0.00000 -0.03079 1.90541 A16 1.98377 -0.00120 -0.04213 0.00000 -0.04592 1.93785 A17 1.96559 0.00218 -0.04166 0.00000 -0.04838 1.91721 A18 1.82429 0.00040 0.01324 0.00000 0.01698 1.84127 A19 1.98764 0.00030 -0.06244 0.00000 -0.07513 1.91252 A20 1.92778 0.00145 -0.01516 0.00000 -0.01867 1.90910 A21 1.81175 0.00059 0.14456 0.00000 0.17255 1.98431 A22 1.84061 -0.00045 -0.00045 0.00000 0.00489 1.84550 A23 1.97792 0.00625 -0.05698 0.00000 -0.06660 1.91131 A24 1.91972 -0.00857 -0.01683 0.00000 -0.02382 1.89589 A25 1.91080 0.00325 0.07341 0.00000 0.08774 1.99855 A26 1.93207 -0.00255 -0.02050 0.00000 -0.02240 1.90967 A27 1.91415 -0.00088 -0.02011 0.00000 -0.02691 1.88723 A28 1.98299 -0.00091 -0.04838 0.00000 -0.05459 1.92840 A29 1.88023 0.00019 0.01146 0.00000 0.00963 1.88986 A30 1.84105 0.00082 0.00009 0.00000 0.00206 1.84311 D1 -0.07342 0.00066 0.04719 0.00000 0.04713 -0.02629 D2 2.93869 0.00105 0.12165 0.00000 0.12265 3.06134 D3 3.07417 0.00509 0.03206 0.00000 0.02833 3.10251 D4 -0.19690 0.00549 0.10652 0.00000 0.10385 -0.09305 D5 0.14426 -0.00502 0.00683 0.00000 0.01053 0.15479 D6 2.34357 -0.00565 -0.01842 0.00000 -0.01320 2.33037 D7 -1.91526 -0.00666 -0.04063 0.00000 -0.03829 -1.95354 D8 -2.99173 -0.00088 -0.00733 0.00000 -0.00703 -2.99876 D9 -0.79242 -0.00151 -0.03257 0.00000 -0.03077 -0.82319 D10 1.23194 -0.00251 -0.05478 0.00000 -0.05586 1.17608 D11 -0.58227 0.00581 0.11513 0.00000 0.10957 -0.47270 D12 1.55594 0.00147 0.12387 0.00000 0.12528 1.68122 D13 -2.67176 -0.00004 0.09623 0.00000 0.09340 -2.57836 D14 2.43695 0.00608 0.18552 0.00000 0.18102 2.61797 D15 -1.70802 0.00174 0.19426 0.00000 0.19673 -1.51129 D16 0.34746 0.00023 0.16662 0.00000 0.16485 0.51231 D17 -2.79862 -0.00616 -0.43163 0.00000 -0.42396 3.06060 D18 1.34032 0.00298 -0.43560 0.00000 -0.43449 0.90583 D19 -0.73022 0.00173 -0.39881 0.00000 -0.39382 -1.12404 D20 -0.71352 -0.00884 -0.48615 0.00000 -0.48540 -1.19892 D21 -2.85776 0.00030 -0.49013 0.00000 -0.49593 2.92950 D22 1.35489 -0.00095 -0.45334 0.00000 -0.45526 0.89963 D23 1.39048 -0.01644 -0.44731 0.00000 -0.44005 0.95043 D24 -0.75376 -0.00731 -0.45129 0.00000 -0.45058 -1.20434 D25 -2.82429 -0.00856 -0.41450 0.00000 -0.40991 3.04898 D26 0.52541 0.00005 0.58364 0.00000 0.57943 1.10485 D27 -1.54179 -0.00059 0.63051 0.00000 0.63097 -0.91083 D28 2.68426 0.00841 0.56908 0.00000 0.56559 -3.03334 D29 -1.53435 0.00158 0.61861 0.00000 0.62027 -0.91408 D30 2.68163 0.00093 0.66548 0.00000 0.67180 -2.92975 D31 0.62449 0.00993 0.60405 0.00000 0.60643 1.23092 D32 2.64148 0.01106 0.58871 0.00000 0.58583 -3.05588 D33 0.57428 0.01041 0.63557 0.00000 0.63736 1.21163 D34 -1.48286 0.01941 0.57414 0.00000 0.57198 -0.91088 D35 0.67465 -0.00468 -0.32515 0.00000 -0.31783 0.35681 D36 -1.49522 -0.00318 -0.31632 0.00000 -0.31360 -1.80881 D37 2.75522 -0.00379 -0.29643 0.00000 -0.29152 2.46370 D38 2.83983 -0.00023 -0.34338 0.00000 -0.33735 2.50248 D39 0.66996 0.00127 -0.33455 0.00000 -0.33311 0.33685 D40 -1.36279 0.00066 -0.31466 0.00000 -0.31103 -1.67382 D41 -1.38806 -0.00263 -0.38651 0.00000 -0.38496 -1.77303 D42 2.72525 -0.00113 -0.37769 0.00000 -0.38073 2.34453 D43 0.69251 -0.00174 -0.35780 0.00000 -0.35865 0.33386 Item Value Threshold Converged? Maximum Force 0.028432 0.000450 NO RMS Force 0.007163 0.000300 NO Maximum Displacement 1.240515 0.001800 NO RMS Displacement 0.286065 0.001200 NO Predicted change in Energy=-2.230071D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599527 -1.899912 0.179164 2 6 0 0.726233 -1.898662 -0.019307 3 1 0 -1.138807 -0.993660 0.451309 4 1 0 1.318486 -0.989900 0.058679 5 6 0 0.777752 -4.360900 0.324262 6 1 0 1.300681 -5.311703 0.049566 7 1 0 0.828005 -4.305460 1.416178 8 6 0 1.495947 -3.164744 -0.296209 9 1 0 1.643441 -3.309443 -1.371257 10 1 0 2.525656 -3.072000 0.137634 11 6 0 -0.682162 -4.434813 -0.154212 12 1 0 -1.205965 -5.255791 0.376238 13 1 0 -0.703935 -4.708686 -1.228314 14 6 0 -1.461961 -3.121290 0.034097 15 1 0 -2.143776 -3.196321 0.904494 16 1 0 -2.121084 -2.976692 -0.850838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340534 0.000000 3 H 1.089118 2.125766 0.000000 4 H 2.126361 1.087517 2.488466 0.000000 5 C 2.823900 2.486627 3.876551 3.424408 0.000000 6 H 3.907416 3.461731 4.975740 4.321849 1.119347 7 H 3.058547 2.804221 3.970811 3.616118 1.094476 8 C 2.493350 1.507349 3.494899 2.210743 1.526951 9 H 3.069445 2.158551 4.052839 2.744192 2.174802 10 H 3.338006 2.153898 4.224474 2.408035 2.179739 11 C 2.558064 2.904107 3.523736 3.989403 1.538099 12 H 3.415923 3.893606 4.263322 4.967044 2.176848 13 H 3.143422 3.376879 4.100203 4.424467 2.174130 14 C 1.502199 2.507163 2.192101 3.503472 2.576265 15 H 2.142775 3.282420 2.463139 4.191772 3.198162 16 H 2.129670 3.156074 2.567659 4.074948 3.420547 6 7 8 9 10 6 H 0.000000 7 H 1.761696 0.000000 8 C 2.183373 2.163250 0.000000 9 H 2.478964 3.070306 1.094723 0.000000 10 H 2.554327 2.457258 1.121214 1.763926 0.000000 11 C 2.177643 2.182535 2.525351 2.855886 3.497503 12 H 2.528461 2.474194 3.482097 3.867962 4.330228 13 H 2.452568 3.082655 2.844654 2.736510 3.869730 14 C 3.525668 2.925124 2.976611 3.413787 3.989266 15 H 4.131589 3.213019 3.832789 4.419825 4.733617 16 H 4.239278 3.949950 3.664136 3.814867 4.751668 11 12 13 14 15 11 C 0.000000 12 H 1.108943 0.000000 13 H 1.108681 1.768034 0.000000 14 C 1.539120 2.176853 2.165204 0.000000 15 H 2.188844 2.323782 2.984838 1.108193 0.000000 16 H 2.163770 2.745442 2.269493 1.112862 1.769164 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 0.586282 1.334164 -0.127883 2 6 0 -0.745463 1.273052 0.012662 3 1 0 1.094951 2.267449 -0.365402 4 1 0 -1.374564 2.155271 -0.080146 5 6 0 -0.670056 -1.183984 -0.362311 6 1 0 -1.160489 -2.161069 -0.122065 7 1 0 -0.675821 -1.115638 -1.454636 8 6 0 -1.467942 -0.030089 0.240585 9 1 0 -1.654750 -0.196248 1.306377 10 1 0 -2.481213 0.022315 -0.236549 11 6 0 0.769802 -1.198861 0.178370 12 1 0 1.352734 -1.987988 -0.338566 13 1 0 0.757849 -1.486429 1.249041 14 6 0 1.496381 0.150885 0.039957 15 1 0 2.217670 0.118723 -0.800756 16 1 0 2.109609 0.312611 0.954428 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7022409 4.5135788 2.5386234 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2756168275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_3_product_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.004721 0.003917 -0.009630 Ang= -1.31 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999425 0.022444 -0.015863 0.019852 Ang= 3.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.368635623960E-02 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9998 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 0.003911933 -0.001040403 -0.002516684 2 6 -0.002993958 -0.002886042 0.001772144 3 1 0.000219193 -0.000007612 -0.001289736 4 1 -0.000152954 -0.000753209 -0.000697179 5 6 -0.001460319 -0.011360393 -0.007523000 6 1 -0.002304156 0.005018467 0.001131821 7 1 -0.001435102 0.001250210 0.005586569 8 6 0.005856184 0.009276013 0.009218498 9 1 -0.000815482 0.000384312 -0.006111057 10 1 -0.004886293 -0.000988300 -0.002364918 11 6 -0.000158757 -0.001814002 0.000948442 12 1 0.000970092 0.001156595 -0.000525476 13 1 0.001256720 -0.000071091 0.000680700 14 6 0.001327315 0.001763570 0.000047810 15 1 0.001164852 -0.000515608 0.000530511 16 1 -0.000499267 0.000587493 0.001111556 ------------------------------------------------------------------- Cartesian Forces: Max 0.011360393 RMS 0.003510950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005840551 RMS 0.001637476 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.00602 0.01416 0.01622 0.01942 Eigenvalues --- 0.02949 0.03007 0.03843 0.04095 0.04783 Eigenvalues --- 0.05148 0.05562 0.05837 0.07455 0.08317 Eigenvalues --- 0.08849 0.09312 0.09587 0.09811 0.11806 Eigenvalues --- 0.12321 0.15996 0.16039 0.19006 0.19593 Eigenvalues --- 0.21927 0.27975 0.29194 0.30118 0.32347 Eigenvalues --- 0.32362 0.32384 0.32500 0.32526 0.32674 Eigenvalues --- 0.32692 0.32822 0.34735 0.34756 0.40074 Eigenvalues --- 0.46544 0.61307 RFO step: Lambda=-8.46878483D-04 EMin= 1.52732274D-03 Quartic linear search produced a step of -0.08837. Iteration 1 RMS(Cart)= 0.01807959 RMS(Int)= 0.00033579 Iteration 2 RMS(Cart)= 0.00025664 RMS(Int)= 0.00026347 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00026347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53324 -0.00520 -0.00075 -0.00626 -0.00731 2.52593 R2 2.05814 -0.00044 0.00013 -0.00128 -0.00114 2.05699 R3 2.83874 -0.00134 -0.00101 -0.00364 -0.00498 2.83377 R4 2.05511 -0.00076 0.00023 -0.00191 -0.00168 2.05343 R5 2.84848 -0.00434 -0.00111 -0.00360 -0.00472 2.84375 R6 2.11526 -0.00562 -0.00109 -0.00893 -0.01002 2.10524 R7 2.06826 0.00557 0.00151 0.00797 0.00948 2.07774 R8 2.88552 0.00471 0.00092 0.00874 0.00990 2.89541 R9 2.90659 -0.00332 0.00043 -0.00248 -0.00171 2.90488 R10 2.06873 0.00584 0.00195 0.00831 0.01026 2.07899 R11 2.11879 -0.00548 -0.00121 -0.00847 -0.00968 2.10911 R12 2.09560 -0.00157 0.00027 -0.00338 -0.00311 2.09249 R13 2.09510 -0.00067 -0.00015 -0.00061 -0.00075 2.09435 R14 2.90851 0.00027 -0.00005 0.00075 0.00071 2.90922 R15 2.09418 -0.00027 0.00045 -0.00138 -0.00093 2.09325 R16 2.10300 -0.00051 -0.00018 -0.00094 -0.00111 2.10189 A1 2.12459 -0.00065 -0.00027 -0.00184 -0.00211 2.12247 A2 2.15826 0.00089 0.00049 0.00249 0.00295 2.16120 A3 2.00028 -0.00024 -0.00023 -0.00053 -0.00077 1.99951 A4 2.12793 0.00016 -0.00047 -0.00062 -0.00127 2.12666 A5 2.13108 0.00046 0.00147 0.00239 0.00415 2.13523 A6 2.02301 -0.00061 -0.00090 -0.00118 -0.00226 2.02075 A7 1.84046 0.00048 0.00036 0.00268 0.00336 1.84382 A8 1.92405 0.00054 -0.00237 0.00565 0.00285 1.92691 A9 1.90315 0.00010 -0.00144 0.01358 0.01159 1.91474 A10 1.92210 -0.00032 -0.00193 -0.00141 -0.00379 1.91830 A11 1.93518 -0.00054 -0.00136 -0.01346 -0.01511 1.92006 A12 1.93657 -0.00022 0.00632 -0.00629 0.00125 1.93782 A13 1.92107 0.00021 0.00477 0.00077 0.00622 1.92728 A14 1.93930 -0.00094 -0.00200 -0.01623 -0.01836 1.92094 A15 1.90541 0.00024 -0.00029 0.01274 0.01202 1.91744 A16 1.93785 0.00000 -0.00166 -0.00389 -0.00578 1.93207 A17 1.91721 0.00014 -0.00138 0.00658 0.00486 1.92207 A18 1.84127 0.00036 0.00030 0.00061 0.00111 1.84237 A19 1.91252 -0.00024 -0.00184 0.00278 0.00050 1.91302 A20 1.90910 0.00005 -0.00041 -0.00337 -0.00393 1.90517 A21 1.98431 -0.00128 0.00437 -0.00704 -0.00164 1.98267 A22 1.84550 -0.00002 -0.00049 0.00194 0.00161 1.84712 A23 1.91131 0.00110 -0.00185 0.00284 0.00065 1.91197 A24 1.89589 0.00048 -0.00018 0.00349 0.00303 1.89892 A25 1.99855 0.00061 0.00221 -0.00005 0.00248 2.00102 A26 1.90967 0.00026 -0.00080 -0.00263 -0.00345 1.90622 A27 1.88723 -0.00087 -0.00035 0.00035 -0.00019 1.88704 A28 1.92840 -0.00064 -0.00174 -0.00172 -0.00362 1.92479 A29 1.88986 0.00046 0.00070 0.00350 0.00417 1.89403 A30 1.84311 0.00013 -0.00017 0.00078 0.00065 1.84376 D1 -0.02629 0.00013 0.00224 -0.00719 -0.00493 -0.03123 D2 3.06134 0.00043 0.00568 0.00633 0.01203 3.07337 D3 3.10251 0.00032 0.00185 0.00546 0.00722 3.10973 D4 -0.09305 0.00062 0.00528 0.01898 0.02419 -0.06886 D5 0.15479 -0.00056 0.00000 -0.04637 -0.04629 0.10851 D6 2.33037 -0.00073 -0.00133 -0.05079 -0.05199 2.27838 D7 -1.95354 -0.00091 -0.00213 -0.05106 -0.05311 -2.00666 D8 -2.99876 -0.00038 -0.00037 -0.03454 -0.03492 -3.03368 D9 -0.82319 -0.00056 -0.00170 -0.03897 -0.04062 -0.86381 D10 1.17608 -0.00074 -0.00250 -0.03923 -0.04174 1.13434 D11 -0.47270 0.00053 0.00595 0.00503 0.01085 -0.46185 D12 1.68122 0.00003 0.00574 -0.01063 -0.00476 1.67647 D13 -2.57836 0.00007 0.00481 -0.01159 -0.00690 -2.58527 D14 2.61797 0.00084 0.00919 0.01780 0.02687 2.64485 D15 -1.51129 0.00034 0.00899 0.00214 0.01127 -1.50002 D16 0.51231 0.00038 0.00805 0.00118 0.00912 0.52143 D17 3.06060 -0.00017 -0.02113 0.01612 -0.00472 3.05588 D18 0.90583 0.00088 -0.02074 0.03897 0.01827 0.92410 D19 -1.12404 0.00035 -0.01934 0.03654 0.01741 -1.10663 D20 -1.19892 0.00054 -0.02310 0.02187 -0.00119 -1.20011 D21 2.92950 0.00159 -0.02271 0.04472 0.02179 2.95129 D22 0.89963 0.00106 -0.02131 0.04229 0.02093 0.92056 D23 0.95043 -0.00052 -0.02183 -0.00058 -0.02211 0.92832 D24 -1.20434 0.00053 -0.02144 0.02227 0.00088 -1.20346 D25 3.04898 0.00000 -0.02004 0.01984 0.00002 3.04900 D26 1.10485 0.00031 0.02802 -0.03945 -0.01160 1.09325 D27 -0.91083 0.00043 0.02983 -0.04144 -0.01161 -0.92244 D28 -3.03334 0.00066 0.02727 -0.03865 -0.01153 -3.04486 D29 -0.91408 -0.00002 0.02916 -0.04307 -0.01381 -0.92789 D30 -2.92975 0.00010 0.03097 -0.04506 -0.01382 -2.94357 D31 1.23092 0.00033 0.02841 -0.04227 -0.01374 1.21719 D32 -3.05588 0.00091 0.02815 -0.02744 0.00058 -3.05530 D33 1.21163 0.00104 0.02995 -0.02943 0.00057 1.21221 D34 -0.91088 0.00126 0.02739 -0.02664 0.00065 -0.91022 D35 0.35681 0.00070 -0.01605 0.04967 0.03385 0.39066 D36 -1.80881 0.00039 -0.01523 0.05461 0.03947 -1.76934 D37 2.46370 0.00032 -0.01448 0.05262 0.03829 2.50199 D38 2.50248 0.00032 -0.01680 0.05044 0.03384 2.53632 D39 0.33685 0.00001 -0.01598 0.05538 0.03946 0.37631 D40 -1.67382 -0.00006 -0.01523 0.05339 0.03828 -1.63554 D41 -1.77303 0.00115 -0.01845 0.05619 0.03778 -1.73524 D42 2.34453 0.00084 -0.01763 0.06112 0.04341 2.38794 D43 0.33386 0.00077 -0.01688 0.05914 0.04222 0.37608 Item Value Threshold Converged? Maximum Force 0.005841 0.000450 NO RMS Force 0.001637 0.000300 NO Maximum Displacement 0.072129 0.001800 NO RMS Displacement 0.018082 0.001200 NO Predicted change in Energy=-4.502482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598851 -1.899121 0.162611 2 6 0 0.725326 -1.899874 -0.019671 3 1 0 -1.139734 -0.988327 0.413140 4 1 0 1.313681 -0.988671 0.045992 5 6 0 0.775804 -4.370329 0.320616 6 1 0 1.303135 -5.313961 0.051226 7 1 0 0.806500 -4.316549 1.418363 8 6 0 1.501160 -3.162458 -0.281467 9 1 0 1.648902 -3.297156 -1.363301 10 1 0 2.525880 -3.074604 0.151997 11 6 0 -0.682117 -4.435245 -0.162315 12 1 0 -1.208161 -5.261535 0.354047 13 1 0 -0.697152 -4.693884 -1.239891 14 6 0 -1.458609 -3.121963 0.043577 15 1 0 -2.110855 -3.197360 0.935705 16 1 0 -2.145924 -2.978940 -0.819147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336665 0.000000 3 H 1.088515 2.120541 0.000000 4 H 2.121390 1.086630 2.480734 0.000000 5 C 2.832227 2.494291 3.887902 3.435163 0.000000 6 H 3.910382 3.463362 4.980933 4.325306 1.114042 7 H 3.065271 2.813334 3.984390 3.635300 1.099492 8 C 2.490638 1.504850 3.490508 2.206294 1.532187 9 H 3.055373 2.147261 4.032732 2.725360 2.179352 10 H 3.338535 2.156723 4.225811 2.414909 2.184056 11 C 2.558209 2.903334 3.524458 3.988167 1.537195 12 H 3.422534 3.895998 4.274164 4.971112 2.175197 13 H 3.128478 3.364352 4.081610 4.407442 2.170131 14 C 1.499566 2.503413 2.188758 3.498076 2.574445 15 H 2.137581 3.261922 2.469003 4.171012 3.176002 16 H 2.126804 3.169798 2.548233 4.083933 3.430964 6 7 8 9 10 6 H 0.000000 7 H 1.763672 0.000000 8 C 2.186061 2.168847 0.000000 9 H 2.487557 3.080009 1.100153 0.000000 10 H 2.553424 2.470298 1.116091 1.764865 0.000000 11 C 2.181506 2.174537 2.529997 2.858542 3.498769 12 H 2.530031 2.466704 3.485746 3.869221 4.332038 13 H 2.460209 3.077282 2.845420 2.733139 3.866181 14 C 3.525924 2.906508 2.977840 3.415644 3.986246 15 H 4.113104 3.161725 3.811743 4.408079 4.704102 16 H 4.255100 3.938586 3.691071 3.846826 4.772633 11 12 13 14 15 11 C 0.000000 12 H 1.107297 0.000000 13 H 1.108282 1.767482 0.000000 14 C 1.539493 2.176438 2.167496 0.000000 15 H 2.186161 2.326801 2.995222 1.107701 0.000000 16 H 2.166791 2.732402 2.284074 1.112272 1.768740 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 0.583292 1.336203 -0.117086 2 6 0 -0.745779 1.271747 0.009757 3 1 0 1.090621 2.273874 -0.336756 4 1 0 -1.373124 2.155185 -0.072342 5 6 0 -0.665926 -1.194558 -0.354181 6 1 0 -1.158964 -2.164601 -0.115392 7 1 0 -0.653782 -1.130425 -1.451733 8 6 0 -1.471519 -0.028387 0.227766 9 1 0 -1.657290 -0.181493 1.301257 10 1 0 -2.480471 0.016270 -0.247295 11 6 0 0.772257 -1.196640 0.188584 12 1 0 1.357444 -1.991886 -0.312662 13 1 0 0.754949 -1.465910 1.263518 14 6 0 1.493962 0.153560 0.026905 15 1 0 2.185299 0.118287 -0.837856 16 1 0 2.137594 0.319153 0.918794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6962512 4.5232853 2.5357153 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2975229852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_3_product_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001470 -0.000052 -0.000888 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.439199328324E-02 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9998 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 0.000521144 -0.000302682 -0.000776862 2 6 0.001383796 -0.002142522 0.001286887 3 1 -0.000288474 0.000533679 -0.001190645 4 1 0.000439422 -0.000051308 -0.000427387 5 6 -0.000941201 -0.005818915 -0.003957625 6 1 -0.001774270 0.003550692 0.000313464 7 1 -0.000456650 0.001032968 0.003511915 8 6 0.002953148 0.004945484 0.005579653 9 1 -0.000409720 -0.000161259 -0.004010061 10 1 -0.003623095 -0.000733978 -0.001205777 11 6 0.000531142 -0.001194275 -0.000660035 12 1 0.000512317 0.000612268 -0.000234006 13 1 0.000724672 -0.000000274 0.000343736 14 6 0.000385290 0.000202710 -0.000229107 15 1 0.000634419 -0.000563735 0.000850879 16 1 -0.000591940 0.000091149 0.000804969 ------------------------------------------------------------------- Cartesian Forces: Max 0.005818915 RMS 0.002005415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003923207 RMS 0.000984850 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -7.06D-04 DEPred=-4.50D-04 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.6781D+00 5.3979D-01 Trust test= 1.57D+00 RLast= 1.80D-01 DXMaxT set to 9.98D-01 ITU= 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00126 0.00455 0.01183 0.01484 0.01942 Eigenvalues --- 0.02908 0.02997 0.03916 0.04337 0.04789 Eigenvalues --- 0.05108 0.05556 0.05746 0.07450 0.08327 Eigenvalues --- 0.08830 0.09421 0.09638 0.09893 0.11831 Eigenvalues --- 0.12296 0.16011 0.16041 0.18938 0.19433 Eigenvalues --- 0.21935 0.28065 0.29983 0.30473 0.31082 Eigenvalues --- 0.32352 0.32374 0.32470 0.32550 0.32673 Eigenvalues --- 0.32772 0.32891 0.33655 0.34744 0.35436 Eigenvalues --- 0.42210 0.64309 RFO step: Lambda=-8.01743616D-04 EMin= 1.25568184D-03 Quartic linear search produced a step of 1.52636. Iteration 1 RMS(Cart)= 0.06368518 RMS(Int)= 0.00253423 Iteration 2 RMS(Cart)= 0.00298304 RMS(Int)= 0.00071457 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00071457 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52593 -0.00015 -0.01116 0.00894 -0.00204 2.52389 R2 2.05699 0.00032 -0.00174 0.00276 0.00102 2.05801 R3 2.83377 0.00049 -0.00759 0.00836 0.00018 2.83395 R4 2.05343 0.00017 -0.00256 0.00238 -0.00018 2.05326 R5 2.84375 -0.00308 -0.00721 -0.00413 -0.01054 2.83321 R6 2.10524 -0.00392 -0.01530 -0.00935 -0.02465 2.08058 R7 2.07774 0.00354 0.01447 0.00480 0.01927 2.09700 R8 2.89541 0.00147 0.01510 -0.00519 0.01045 2.90587 R9 2.90488 -0.00224 -0.00261 -0.00628 -0.00900 2.89588 R10 2.07899 0.00391 0.01566 0.00608 0.02174 2.10073 R11 2.10911 -0.00385 -0.01478 -0.00906 -0.02384 2.08527 R12 2.09249 -0.00081 -0.00475 -0.00153 -0.00628 2.08621 R13 2.09435 -0.00034 -0.00115 -0.00027 -0.00142 2.09293 R14 2.90922 -0.00002 0.00108 -0.00175 -0.00147 2.90775 R15 2.09325 0.00035 -0.00142 0.00242 0.00100 2.09425 R16 2.10189 -0.00025 -0.00170 -0.00047 -0.00217 2.09972 A1 2.12247 -0.00012 -0.00322 0.00057 -0.00157 2.12091 A2 2.16120 0.00013 0.00450 0.00043 0.00249 2.16369 A3 1.99951 -0.00002 -0.00117 -0.00100 -0.00109 1.99843 A4 2.12666 0.00065 -0.00193 0.00520 0.00348 2.13014 A5 2.13523 -0.00037 0.00633 -0.00396 0.00114 2.13637 A6 2.02075 -0.00028 -0.00345 -0.00084 -0.00408 2.01667 A7 1.84382 0.00053 0.00513 0.00835 0.01349 1.85731 A8 1.92691 -0.00007 0.00436 -0.00371 0.00117 1.92807 A9 1.91474 -0.00039 0.01769 0.00091 0.01897 1.93370 A10 1.91830 -0.00052 -0.00579 -0.00192 -0.00800 1.91031 A11 1.92006 0.00000 -0.02307 0.00740 -0.01555 1.90452 A12 1.93782 0.00046 0.00190 -0.01004 -0.00943 1.92839 A13 1.92728 0.00052 0.00949 -0.00161 0.00706 1.93434 A14 1.92094 -0.00031 -0.02803 0.00039 -0.02756 1.89338 A15 1.91744 -0.00007 0.01835 0.00422 0.02250 1.93993 A16 1.93207 -0.00036 -0.00882 -0.00610 -0.01505 1.91703 A17 1.92207 -0.00024 0.00742 -0.00235 0.00479 1.92686 A18 1.84237 0.00044 0.00169 0.00580 0.00775 1.85012 A19 1.91302 -0.00016 0.00077 0.00214 0.00373 1.91675 A20 1.90517 0.00005 -0.00600 0.00641 0.00119 1.90636 A21 1.98267 -0.00072 -0.00250 -0.01789 -0.02304 1.95963 A22 1.84712 0.00001 0.00246 0.00294 0.00495 1.85206 A23 1.91197 0.00047 0.00100 0.00046 0.00243 1.91440 A24 1.89892 0.00039 0.00462 0.00747 0.01259 1.91152 A25 2.00102 0.00018 0.00378 -0.00593 -0.00583 1.99519 A26 1.90622 0.00022 -0.00526 0.00046 -0.00378 1.90244 A27 1.88704 -0.00016 -0.00029 0.00815 0.00903 1.89607 A28 1.92479 -0.00038 -0.00552 -0.00294 -0.00741 1.91737 A29 1.89403 0.00007 0.00637 0.00049 0.00780 1.90183 A30 1.84376 0.00006 0.00100 0.00052 0.00109 1.84485 D1 -0.03123 0.00019 -0.00753 0.00683 -0.00075 -0.03197 D2 3.07337 0.00039 0.01837 0.02063 0.03899 3.11236 D3 3.10973 0.00027 0.01102 0.00910 0.02014 3.12987 D4 -0.06886 0.00048 0.03692 0.02290 0.05988 -0.00898 D5 0.10851 -0.00059 -0.07065 -0.07291 -0.14367 -0.03516 D6 2.27838 -0.00079 -0.07936 -0.08080 -0.16058 2.11780 D7 -2.00666 -0.00069 -0.08107 -0.07562 -0.15646 -2.16312 D8 -3.03368 -0.00051 -0.05330 -0.07079 -0.12410 3.12541 D9 -0.86381 -0.00071 -0.06200 -0.07868 -0.14101 -1.00482 D10 1.13434 -0.00060 -0.06371 -0.07349 -0.13689 0.99745 D11 -0.46185 0.00027 0.01656 0.00409 0.02089 -0.44096 D12 1.67647 -0.00004 -0.00726 -0.00441 -0.01145 1.66502 D13 -2.58527 0.00028 -0.01054 0.00530 -0.00538 -2.59065 D14 2.64485 0.00048 0.04102 0.01723 0.05836 2.70321 D15 -1.50002 0.00017 0.01720 0.00873 0.02603 -1.47399 D16 0.52143 0.00049 0.01392 0.01844 0.03210 0.55353 D17 3.05588 0.00000 -0.00720 0.01607 0.00879 3.06467 D18 0.92410 0.00029 0.02789 0.02079 0.04867 0.97277 D19 -1.10663 0.00010 0.02657 0.01875 0.04532 -1.06131 D20 -1.20011 0.00029 -0.00182 0.02292 0.02114 -1.17897 D21 2.95129 0.00058 0.03327 0.02764 0.06102 3.01232 D22 0.92056 0.00039 0.03195 0.02560 0.05767 0.97824 D23 0.92832 0.00024 -0.03375 0.02426 -0.00963 0.91869 D24 -1.20346 0.00053 0.00134 0.02898 0.03025 -1.17321 D25 3.04900 0.00034 0.00003 0.02694 0.02690 3.07589 D26 1.09325 0.00034 -0.01771 -0.05075 -0.06827 1.02498 D27 -0.92244 0.00038 -0.01772 -0.05905 -0.07697 -0.99940 D28 -3.04486 0.00033 -0.01759 -0.06120 -0.07845 -3.12331 D29 -0.92789 -0.00007 -0.02108 -0.06562 -0.08649 -1.01438 D30 -2.94357 -0.00003 -0.02109 -0.07392 -0.09519 -3.03876 D31 1.21719 -0.00008 -0.02097 -0.07606 -0.09667 1.12052 D32 -3.05530 0.00028 0.00089 -0.06151 -0.06021 -3.11550 D33 1.21221 0.00033 0.00087 -0.06981 -0.06890 1.14330 D34 -0.91022 0.00027 0.00100 -0.07196 -0.07038 -0.98061 D35 0.39066 0.00043 0.05167 0.09153 0.14286 0.53352 D36 -1.76934 0.00031 0.06025 0.09772 0.15798 -1.61137 D37 2.50199 0.00040 0.05844 0.09843 0.15633 2.65832 D38 2.53632 0.00008 0.05165 0.08202 0.13343 2.66975 D39 0.37631 -0.00004 0.06023 0.08821 0.14855 0.52486 D40 -1.63554 0.00004 0.05842 0.08892 0.14691 -1.48863 D41 -1.73524 0.00056 0.05767 0.08992 0.14780 -1.58744 D42 2.38794 0.00044 0.06625 0.09610 0.16292 2.55086 D43 0.37608 0.00053 0.06444 0.09681 0.16128 0.53736 Item Value Threshold Converged? Maximum Force 0.003923 0.000450 NO RMS Force 0.000985 0.000300 NO Maximum Displacement 0.226786 0.001800 NO RMS Displacement 0.063897 0.001200 NO Predicted change in Energy=-8.614999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597626 -1.898838 0.124145 2 6 0 0.729214 -1.903841 -0.028382 3 1 0 -1.145724 -0.976561 0.311315 4 1 0 1.316030 -0.989774 -0.002106 5 6 0 0.760086 -4.378402 0.328813 6 1 0 1.297694 -5.310148 0.094251 7 1 0 0.733139 -4.301982 1.435537 8 6 0 1.507713 -3.165805 -0.250189 9 1 0 1.655914 -3.300882 -1.343611 10 1 0 2.518222 -3.092284 0.186998 11 6 0 -0.675123 -4.429059 -0.205946 12 1 0 -1.209576 -5.287492 0.237010 13 1 0 -0.651187 -4.612103 -1.297984 14 6 0 -1.450713 -3.131467 0.081037 15 1 0 -1.998784 -3.224693 1.039734 16 1 0 -2.230295 -2.996644 -0.699137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335587 0.000000 3 H 1.089055 2.119112 0.000000 4 H 2.122361 1.086537 2.481661 0.000000 5 C 2.834344 2.500399 3.899352 3.449838 0.000000 6 H 3.902584 3.455594 4.979697 4.321487 1.100996 7 H 3.043975 2.809653 3.981510 3.657498 1.109687 8 C 2.485515 1.499271 3.485514 2.198499 1.537719 9 H 3.032899 2.130803 3.998803 2.693766 2.181870 10 H 3.337180 2.158549 4.232758 2.429316 2.182946 11 C 2.552838 2.894894 3.522607 3.979311 1.532435 12 H 3.445315 3.908763 4.312044 4.990615 2.171276 13 H 3.063842 3.294249 4.006442 4.320938 2.166281 14 C 1.499663 2.504220 2.188530 3.499804 2.550270 15 H 2.135284 3.213642 2.512450 4.131378 3.073731 16 H 2.132739 3.225340 2.505602 4.133981 3.450843 6 7 8 9 10 6 H 0.000000 7 H 1.770358 0.000000 8 C 2.181961 2.175438 0.000000 9 H 2.496581 3.094733 1.111657 0.000000 10 H 2.533221 2.491733 1.103478 1.769139 0.000000 11 C 2.181385 2.166521 2.522407 2.828568 3.484081 12 H 2.511433 2.486330 3.481749 3.828317 4.326420 13 H 2.494738 3.079719 2.801875 2.654071 3.815779 14 C 3.507217 2.823825 2.977109 3.421908 3.970543 15 H 4.013705 2.963211 3.736696 4.363823 4.598699 16 H 4.292839 3.878489 3.768671 3.951016 4.831438 11 12 13 14 15 11 C 0.000000 12 H 1.103973 0.000000 13 H 1.107532 1.767528 0.000000 14 C 1.538715 2.175067 2.175598 0.000000 15 H 2.180434 2.349969 3.034115 1.108230 0.000000 16 H 2.171085 2.676980 2.337073 1.111123 1.768975 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 0.531933 1.358037 -0.089149 2 6 0 -0.794727 1.241340 0.011580 3 1 0 1.007785 2.324042 -0.251750 4 1 0 -1.454481 2.103412 -0.034468 5 6 0 -0.604764 -1.224762 -0.354820 6 1 0 -1.071203 -2.199639 -0.144488 7 1 0 -0.541689 -1.139071 -1.459394 8 6 0 -1.472928 -0.082612 0.198683 9 1 0 -1.651324 -0.236782 1.285048 10 1 0 -2.468451 -0.090782 -0.277271 11 6 0 0.807984 -1.159014 0.235244 12 1 0 1.429020 -1.966925 -0.189433 13 1 0 0.757390 -1.350607 1.324904 14 6 0 1.482819 0.200627 -0.016979 15 1 0 2.073290 0.159771 -0.953914 16 1 0 2.217760 0.394884 0.793405 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7057669 4.5475457 2.5476627 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4722963492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_3_product_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 0.002360 0.000632 -0.018782 Ang= 2.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535959057532E-02 A.U. after 13 cycles NFock= 12 Conv=0.17D-08 -V/T= 0.9997 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 -0.001222000 0.000549053 0.000932174 2 6 0.001466668 0.000343241 0.000431725 3 1 -0.000250149 0.000277954 -0.000950260 4 1 0.000246905 0.000500515 0.000105913 5 6 0.000237700 0.002175928 0.002598508 6 1 0.000383596 -0.001183952 -0.000737152 7 1 0.000871997 -0.000100423 -0.000672066 8 6 -0.001268469 -0.001344331 -0.001860067 9 1 0.000610271 -0.000378664 0.000316224 10 1 0.000699353 0.000231146 0.001037475 11 6 -0.000187852 -0.000236482 -0.001690087 12 1 -0.000600873 -0.000696570 0.000075397 13 1 -0.000190371 0.000275651 -0.000011622 14 6 -0.000835047 -0.000152667 -0.001030336 15 1 0.000337333 -0.000048776 0.000888842 16 1 -0.000299062 -0.000211625 0.000565330 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598508 RMS 0.000883969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001926555 RMS 0.000444338 Search for a local minimum. Step number 9 out of a maximum of 99 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 8 9 DE= -9.68D-04 DEPred=-8.61D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.46D-01 DXNew= 1.6781D+00 1.9383D+00 Trust test= 1.12D+00 RLast= 6.46D-01 DXMaxT set to 1.68D+00 ITU= 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00130 0.00321 0.01211 0.01478 0.01939 Eigenvalues --- 0.03005 0.03021 0.03977 0.04354 0.04831 Eigenvalues --- 0.05226 0.05622 0.05855 0.07400 0.08189 Eigenvalues --- 0.08661 0.09406 0.09553 0.09834 0.11796 Eigenvalues --- 0.12198 0.16010 0.16054 0.18506 0.19116 Eigenvalues --- 0.21912 0.28094 0.29932 0.30932 0.31827 Eigenvalues --- 0.32373 0.32414 0.32467 0.32654 0.32675 Eigenvalues --- 0.32845 0.32986 0.34490 0.34750 0.36190 Eigenvalues --- 0.43388 0.65654 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.86779800D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30203 -0.30203 Iteration 1 RMS(Cart)= 0.04950712 RMS(Int)= 0.00150310 Iteration 2 RMS(Cart)= 0.00172585 RMS(Int)= 0.00053600 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00053600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52389 0.00193 -0.00062 0.00111 0.00063 2.52452 R2 2.05801 0.00020 0.00031 0.00017 0.00048 2.05850 R3 2.83395 0.00094 0.00006 0.00051 0.00020 2.83415 R4 2.05326 0.00056 -0.00005 0.00114 0.00109 2.05435 R5 2.83321 0.00092 -0.00318 0.00143 -0.00123 2.83198 R6 2.08058 0.00135 -0.00745 0.00216 -0.00528 2.07530 R7 2.09700 -0.00070 0.00582 -0.00058 0.00524 2.10224 R8 2.90587 -0.00055 0.00316 0.00223 0.00570 2.91157 R9 2.89588 0.00160 -0.00272 0.00202 -0.00076 2.89513 R10 2.10073 -0.00018 0.00657 0.00149 0.00806 2.10879 R11 2.08527 0.00107 -0.00720 0.00129 -0.00590 2.07937 R12 2.08621 0.00086 -0.00190 0.00203 0.00013 2.08634 R13 2.09293 -0.00004 -0.00043 -0.00080 -0.00123 2.09170 R14 2.90775 0.00059 -0.00044 0.00044 -0.00053 2.90722 R15 2.09425 0.00061 0.00030 0.00197 0.00227 2.09652 R16 2.09972 -0.00021 -0.00066 -0.00126 -0.00192 2.09780 A1 2.12091 0.00011 -0.00047 -0.00013 0.00028 2.12119 A2 2.16369 -0.00016 0.00075 0.00000 -0.00108 2.16262 A3 1.99843 0.00005 -0.00033 0.00013 0.00069 1.99911 A4 2.13014 0.00006 0.00105 -0.00207 -0.00066 2.12948 A5 2.13637 -0.00027 0.00034 0.00361 0.00296 2.13932 A6 2.01667 0.00021 -0.00123 -0.00155 -0.00242 2.01426 A7 1.85731 0.00003 0.00408 0.00189 0.00585 1.86317 A8 1.92807 -0.00016 0.00035 -0.00276 -0.00191 1.92616 A9 1.93370 -0.00027 0.00573 -0.00433 0.00171 1.93541 A10 1.91031 -0.00026 -0.00241 -0.00045 -0.00289 1.90742 A11 1.90452 0.00038 -0.00470 0.00385 -0.00067 1.90385 A12 1.92839 0.00027 -0.00285 0.00190 -0.00189 1.92649 A13 1.93434 0.00016 0.00213 0.00790 0.00937 1.94372 A14 1.89338 0.00027 -0.00832 0.00073 -0.00744 1.88593 A15 1.93993 -0.00016 0.00679 -0.00431 0.00264 1.94257 A16 1.91703 -0.00009 -0.00454 -0.00148 -0.00595 1.91108 A17 1.92686 -0.00024 0.00145 -0.00371 -0.00216 1.92471 A18 1.85012 0.00005 0.00234 0.00058 0.00290 1.85302 A19 1.91675 0.00010 0.00113 0.00121 0.00296 1.91970 A20 1.90636 0.00032 0.00036 0.00256 0.00349 1.90985 A21 1.95963 -0.00018 -0.00696 -0.00535 -0.01429 1.94534 A22 1.85206 -0.00006 0.00149 0.00082 0.00198 1.85404 A23 1.91440 -0.00007 0.00073 0.00143 0.00293 1.91733 A24 1.91152 -0.00009 0.00380 -0.00032 0.00386 1.91537 A25 1.99519 0.00006 -0.00176 -0.00355 -0.00802 1.98717 A26 1.90244 -0.00025 -0.00114 -0.00454 -0.00497 1.89748 A27 1.89607 0.00026 0.00273 0.00566 0.00928 1.90534 A28 1.91737 0.00006 -0.00224 -0.00153 -0.00313 1.91424 A29 1.90183 -0.00017 0.00236 0.00296 0.00611 1.90794 A30 1.84485 0.00004 0.00033 0.00150 0.00152 1.84637 D1 -0.03197 0.00022 -0.00023 0.01399 0.01380 -0.01818 D2 3.11236 0.00024 0.01178 0.01676 0.02861 3.14097 D3 3.12987 0.00009 0.00608 0.01366 0.01980 -3.13352 D4 -0.00898 0.00011 0.01809 0.01643 0.03461 0.02563 D5 -0.03516 -0.00031 -0.04339 -0.06164 -0.10497 -0.14013 D6 2.11780 -0.00038 -0.04850 -0.06964 -0.11837 1.99943 D7 -2.16312 -0.00032 -0.04726 -0.06725 -0.11427 -2.27739 D8 3.12541 -0.00043 -0.03748 -0.06194 -0.09934 3.02606 D9 -1.00482 -0.00050 -0.04259 -0.06995 -0.11274 -1.11757 D10 0.99745 -0.00045 -0.04135 -0.06755 -0.10864 0.88881 D11 -0.44096 -0.00011 0.00631 0.02970 0.03615 -0.40482 D12 1.66502 0.00006 -0.00346 0.03320 0.02975 1.69477 D13 -2.59065 0.00019 -0.00162 0.03190 0.03030 -2.56034 D14 2.70321 -0.00009 0.01763 0.03231 0.05005 2.75326 D15 -1.47399 0.00007 0.00786 0.03580 0.04365 -1.43034 D16 0.55353 0.00021 0.00969 0.03451 0.04420 0.59773 D17 3.06467 -0.00006 0.00265 -0.03562 -0.03304 3.03163 D18 0.97277 -0.00044 0.01470 -0.04058 -0.02585 0.94693 D19 -1.06131 -0.00031 0.01369 -0.03822 -0.02459 -1.08589 D20 -1.17897 -0.00026 0.00639 -0.03520 -0.02877 -1.20773 D21 3.01232 -0.00065 0.01843 -0.04016 -0.02157 2.99075 D22 0.97824 -0.00052 0.01742 -0.03780 -0.02031 0.95793 D23 0.91869 0.00021 -0.00291 -0.02954 -0.03261 0.88608 D24 -1.17321 -0.00017 0.00914 -0.03449 -0.02541 -1.19862 D25 3.07589 -0.00004 0.00812 -0.03214 -0.02415 3.05174 D26 1.02498 0.00009 -0.02062 -0.00757 -0.02799 0.99699 D27 -0.99940 -0.00007 -0.02325 -0.01071 -0.03406 -1.03346 D28 -3.12331 -0.00005 -0.02369 -0.00855 -0.03191 3.12797 D29 -1.01438 -0.00003 -0.02612 -0.00967 -0.03571 -1.05009 D30 -3.03876 -0.00018 -0.02875 -0.01281 -0.04178 -3.08054 D31 1.12052 -0.00017 -0.02920 -0.01065 -0.03963 1.08089 D32 -3.11550 -0.00011 -0.01818 -0.01275 -0.03055 3.13713 D33 1.14330 -0.00027 -0.02081 -0.01589 -0.03662 1.10668 D34 -0.98061 -0.00026 -0.02126 -0.01372 -0.03447 -1.01508 D35 0.53352 0.00005 0.04315 0.05663 0.09955 0.63307 D36 -1.61137 0.00029 0.04771 0.06635 0.11410 -1.49726 D37 2.65832 0.00030 0.04722 0.06373 0.11058 2.76890 D38 2.66975 0.00000 0.04030 0.05555 0.09567 2.76541 D39 0.52486 0.00024 0.04487 0.06526 0.11022 0.63508 D40 -1.48863 0.00025 0.04437 0.06264 0.10670 -1.38194 D41 -1.58744 -0.00017 0.04464 0.05717 0.10196 -1.48548 D42 2.55086 0.00007 0.04921 0.06688 0.11652 2.66738 D43 0.53736 0.00008 0.04871 0.06426 0.11299 0.65035 Item Value Threshold Converged? Maximum Force 0.001927 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.189081 0.001800 NO RMS Displacement 0.049576 0.001200 NO Predicted change in Energy=-2.397853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602147 -1.897223 0.090774 2 6 0 0.726880 -1.904052 -0.044580 3 1 0 -1.156851 -0.968748 0.220513 4 1 0 1.310471 -0.986867 -0.048096 5 6 0 0.749724 -4.386571 0.327956 6 1 0 1.287293 -5.313953 0.089161 7 1 0 0.702830 -4.319738 1.437415 8 6 0 1.513197 -3.167202 -0.223506 9 1 0 1.699648 -3.306902 -1.314836 10 1 0 2.503861 -3.091738 0.249430 11 6 0 -0.675722 -4.421622 -0.232404 12 1 0 -1.215259 -5.299916 0.163086 13 1 0 -0.636353 -4.551607 -1.330921 14 6 0 -1.447427 -3.135925 0.111442 15 1 0 -1.909685 -3.234788 1.115127 16 1 0 -2.291478 -3.013124 -0.599079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335920 0.000000 3 H 1.089309 2.119790 0.000000 4 H 2.122767 1.087114 2.481966 0.000000 5 C 2.842651 2.510420 3.915110 3.466098 0.000000 6 H 3.904360 3.458233 4.987174 4.329324 1.098199 7 H 3.063492 2.834154 4.020994 3.699188 1.112458 8 C 2.487228 1.498619 3.487049 2.196754 1.540734 9 H 3.043221 2.127867 3.997981 2.671825 2.183302 10 H 3.331565 2.157476 4.231871 2.437865 2.181686 11 C 2.546065 2.888033 3.515531 3.971961 1.532035 12 H 3.458244 3.917515 4.331943 5.002629 2.173141 13 H 3.011336 3.243860 3.938876 4.259476 2.168022 14 C 1.499770 2.503891 2.189290 3.499986 2.537414 15 H 2.132612 3.172894 2.549907 4.095807 3.003115 16 H 2.138918 3.263127 2.477617 4.169333 3.463331 6 7 8 9 10 6 H 0.000000 7 H 1.774218 0.000000 8 C 2.181131 2.178001 0.000000 9 H 2.483848 3.097478 1.115922 0.000000 10 H 2.538497 2.482539 1.100354 1.772000 0.000000 11 C 2.180158 2.167737 2.522899 2.838424 3.480015 12 H 2.503683 2.502745 3.484594 3.827930 4.326126 13 H 2.509625 3.083968 2.786308 2.646970 3.806530 14 C 3.496140 2.789843 2.979675 3.459420 3.953944 15 H 3.949203 2.847143 3.675953 4.351690 4.499920 16 H 4.309883 3.849731 3.826271 4.065428 4.870465 11 12 13 14 15 11 C 0.000000 12 H 1.104044 0.000000 13 H 1.106882 1.768376 0.000000 14 C 1.538432 2.177022 2.177707 0.000000 15 H 2.178779 2.377681 3.055902 1.109432 0.000000 16 H 2.174622 2.639803 2.375281 1.110109 1.770142 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 0.536519 1.358843 -0.068378 2 6 0 -0.791629 1.243338 0.017430 3 1 0 1.017895 2.329509 -0.180976 4 1 0 -1.447997 2.109667 -0.004339 5 6 0 -0.597410 -1.233021 -0.346072 6 1 0 -1.065891 -2.201106 -0.123861 7 1 0 -0.514655 -1.163478 -1.453266 8 6 0 -1.478150 -0.079802 0.171854 9 1 0 -1.693259 -0.233407 1.256020 10 1 0 -2.453273 -0.086085 -0.337925 11 6 0 0.804157 -1.150793 0.267099 12 1 0 1.428137 -1.982288 -0.104622 13 1 0 0.734470 -1.282668 1.363885 14 6 0 1.480452 0.193487 -0.052761 15 1 0 1.986481 0.131983 -1.038151 16 1 0 2.284451 0.385559 0.688209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7043238 4.5536567 2.5489539 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4901276912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_3_product_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002726 0.000330 0.000658 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.572137294395E-02 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9997 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 -0.001053352 0.000899910 0.001000019 2 6 0.000822889 0.000416993 0.000080753 3 1 -0.000047692 0.000055853 -0.000497599 4 1 0.000096631 0.000378093 0.000017409 5 6 0.000586291 0.004593326 0.003412553 6 1 0.001010557 -0.002177620 -0.000670849 7 1 0.001064797 -0.000513595 -0.002061377 8 6 -0.002633048 -0.003279958 -0.003721293 9 1 0.000612442 -0.000170575 0.002108237 10 1 0.001880738 0.000460899 0.001549050 11 6 -0.000418833 0.000281922 -0.001016904 12 1 -0.000584987 -0.000521096 -0.000035309 13 1 -0.000309371 0.000301812 -0.000157123 14 6 -0.001194691 -0.000487361 -0.000905311 15 1 0.000182208 0.000069053 0.000511040 16 1 -0.000014581 -0.000307656 0.000386703 ------------------------------------------------------------------- Cartesian Forces: Max 0.004593326 RMS 0.001420175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002479446 RMS 0.000652516 Search for a local minimum. Step number 10 out of a maximum of 99 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 9 10 DE= -3.62D-04 DEPred=-2.40D-04 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 4.55D-01 DXNew= 2.8223D+00 1.3664D+00 Trust test= 1.51D+00 RLast= 4.55D-01 DXMaxT set to 1.68D+00 ITU= 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00214 0.01289 0.01479 0.01937 Eigenvalues --- 0.02996 0.03060 0.04015 0.04240 0.04844 Eigenvalues --- 0.05241 0.05641 0.05858 0.07313 0.08136 Eigenvalues --- 0.08558 0.09358 0.09599 0.09778 0.11777 Eigenvalues --- 0.12146 0.16011 0.16049 0.18540 0.19011 Eigenvalues --- 0.21922 0.28087 0.29938 0.31015 0.32238 Eigenvalues --- 0.32336 0.32382 0.32526 0.32658 0.32685 Eigenvalues --- 0.32828 0.33077 0.34739 0.35059 0.38186 Eigenvalues --- 0.42918 0.64162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-7.71156652D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.97618 -2.82655 0.85037 Iteration 1 RMS(Cart)= 0.06361845 RMS(Int)= 0.00209220 Iteration 2 RMS(Cart)= 0.00256793 RMS(Int)= 0.00036017 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00036017 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52452 0.00161 0.00297 -0.00102 0.00177 2.52629 R2 2.05850 0.00001 0.00008 -0.00070 -0.00062 2.05788 R3 2.83415 0.00081 0.00024 0.00045 0.00115 2.83530 R4 2.05435 0.00037 0.00231 -0.00076 0.00155 2.05590 R5 2.83198 0.00132 0.00653 -0.00327 0.00262 2.83459 R6 2.07530 0.00248 0.01052 -0.00033 0.01019 2.08548 R7 2.10224 -0.00213 -0.00603 -0.00252 -0.00855 2.09369 R8 2.91157 -0.00196 0.00237 -0.00842 -0.00661 2.90496 R9 2.89513 0.00201 0.00616 -0.00085 0.00566 2.90079 R10 2.10879 -0.00194 -0.00256 -0.00389 -0.00645 2.10233 R11 2.07937 0.00239 0.00860 0.00134 0.00994 2.08931 R12 2.08634 0.00069 0.00560 -0.00322 0.00238 2.08872 R13 2.09170 0.00011 -0.00122 0.00028 -0.00094 2.09076 R14 2.90722 0.00028 0.00019 -0.00334 -0.00260 2.90462 R15 2.09652 0.00038 0.00364 -0.00055 0.00309 2.09961 R16 2.09780 -0.00027 -0.00194 -0.00159 -0.00353 2.09428 A1 2.12119 0.00015 0.00189 -0.00020 0.00147 2.12266 A2 2.16262 -0.00035 -0.00424 -0.00220 -0.00581 2.15681 A3 1.99911 0.00020 0.00228 0.00237 0.00441 2.00352 A4 2.12948 -0.00017 -0.00426 -0.00085 -0.00458 2.12490 A5 2.13932 0.00009 0.00487 0.00489 0.00949 2.14881 A6 2.01426 0.00008 -0.00131 -0.00412 -0.00492 2.00934 A7 1.86317 -0.00017 0.00009 -0.00256 -0.00255 1.86062 A8 1.92616 -0.00022 -0.00477 -0.00105 -0.00583 1.92034 A9 1.93541 -0.00003 -0.01275 0.00495 -0.00787 1.92754 A10 1.90742 -0.00003 0.00108 0.00045 0.00174 1.90916 A11 1.90385 0.00028 0.01190 -0.00257 0.00960 1.91345 A12 1.92649 0.00016 0.00428 0.00060 0.00487 1.93137 A13 1.94372 0.00002 0.01252 0.00194 0.01374 1.95745 A14 1.88593 0.00030 0.00872 -0.00299 0.00602 1.89196 A15 1.94257 -0.00013 -0.01392 0.00059 -0.01288 1.92969 A16 1.91108 0.00005 0.00104 0.00076 0.00183 1.91291 A17 1.92471 -0.00014 -0.00834 0.00008 -0.00738 1.91733 A18 1.85302 -0.00010 -0.00085 -0.00056 -0.00176 1.85125 A19 1.91970 0.00013 0.00267 0.00129 0.00352 1.92322 A20 1.90985 0.00017 0.00588 -0.00165 0.00398 1.91382 A21 1.94534 0.00021 -0.00865 -0.00011 -0.00766 1.93768 A22 1.85404 -0.00001 -0.00030 0.00121 0.00113 1.85517 A23 1.91733 -0.00033 0.00372 -0.00124 0.00228 1.91960 A24 1.91537 -0.00018 -0.00309 0.00056 -0.00281 1.91256 A25 1.98717 -0.00025 -0.01088 -0.00633 -0.01567 1.97150 A26 1.89748 -0.00018 -0.00660 0.00251 -0.00441 1.89307 A27 1.90534 0.00041 0.01066 0.00314 0.01319 1.91853 A28 1.91424 0.00019 0.00012 0.00029 -0.00030 1.91394 A29 1.90794 -0.00015 0.00544 0.00029 0.00554 1.91348 A30 1.84637 -0.00001 0.00208 0.00061 0.00285 1.84922 D1 -0.01818 0.00009 0.02790 -0.00760 0.02066 0.00248 D2 3.14097 0.00009 0.02337 -0.00212 0.02157 -3.12065 D3 -3.13352 -0.00006 0.02200 -0.00566 0.01677 -3.11675 D4 0.02563 -0.00006 0.01747 -0.00018 0.01767 0.04331 D5 -0.14013 -0.00011 -0.08527 -0.02211 -0.10717 -0.24730 D6 1.99943 -0.00016 -0.09737 -0.02420 -0.12124 1.87819 D7 -2.27739 -0.00005 -0.09276 -0.02043 -0.11317 -2.39056 D8 3.02606 -0.00025 -0.09079 -0.02026 -0.11079 2.91527 D9 -1.11757 -0.00030 -0.10289 -0.02235 -0.12487 -1.24243 D10 0.88881 -0.00019 -0.09829 -0.01858 -0.11679 0.77201 D11 -0.40482 -0.00016 0.05367 0.01827 0.07211 -0.33271 D12 1.69477 0.00011 0.06853 0.01845 0.08688 1.78166 D13 -2.56034 0.00010 0.06446 0.01632 0.08116 -2.47918 D14 2.75326 -0.00017 0.04928 0.02339 0.07297 2.82623 D15 -1.43034 0.00010 0.06413 0.02358 0.08775 -1.34259 D16 0.59773 0.00009 0.06006 0.02145 0.08202 0.67975 D17 3.03163 -0.00004 -0.07277 -0.00916 -0.08194 2.94969 D18 0.94693 -0.00046 -0.09247 -0.00715 -0.09950 0.84743 D19 -1.08589 -0.00029 -0.08713 -0.00696 -0.09417 -1.18007 D20 -1.20773 -0.00039 -0.07482 -0.01261 -0.08739 -1.29512 D21 2.99075 -0.00081 -0.09452 -0.01061 -0.10494 2.88581 D22 0.95793 -0.00064 -0.08918 -0.01041 -0.09962 0.85831 D23 0.88608 0.00004 -0.05624 -0.01512 -0.07133 0.81475 D24 -1.19862 -0.00038 -0.07593 -0.01312 -0.08888 -1.28750 D25 3.05174 -0.00021 -0.07060 -0.01293 -0.08356 2.96819 D26 0.99699 -0.00003 0.00275 -0.01047 -0.00773 0.98926 D27 -1.03346 -0.00019 -0.00186 -0.01171 -0.01346 -1.04692 D28 3.12797 -0.00021 0.00365 -0.01123 -0.00760 3.12037 D29 -1.05009 0.00002 0.00297 -0.00869 -0.00579 -1.05588 D30 -3.08054 -0.00014 -0.00163 -0.00994 -0.01152 -3.09207 D31 1.08089 -0.00016 0.00388 -0.00945 -0.00566 1.07523 D32 3.13713 -0.00022 -0.00917 -0.00799 -0.01716 3.11998 D33 1.10668 -0.00038 -0.01378 -0.00924 -0.02289 1.08379 D34 -1.01508 -0.00041 -0.00827 -0.00875 -0.01702 -1.03210 D35 0.63307 -0.00009 0.07524 0.02427 0.09992 0.73298 D36 -1.49726 0.00018 0.09115 0.02521 0.11656 -1.38070 D37 2.76890 0.00016 0.08558 0.02415 0.11015 2.87905 D38 2.76541 -0.00001 0.07558 0.02497 0.10078 2.86619 D39 0.63508 0.00025 0.09149 0.02591 0.11742 0.75251 D40 -1.38194 0.00024 0.08592 0.02485 0.11101 -1.27092 D41 -1.48548 -0.00032 0.07581 0.02603 0.10183 -1.38365 D42 2.66738 -0.00006 0.09172 0.02698 0.11847 2.78585 D43 0.65035 -0.00007 0.08615 0.02592 0.11206 0.76242 Item Value Threshold Converged? Maximum Force 0.002479 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.225494 0.001800 NO RMS Displacement 0.063630 0.001200 NO Predicted change in Energy=-1.768284D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613524 -1.894574 0.050701 2 6 0 0.717198 -1.906477 -0.076673 3 1 0 -1.172939 -0.962230 0.111300 4 1 0 1.296108 -0.986510 -0.122744 5 6 0 0.741850 -4.395780 0.316950 6 1 0 1.275278 -5.321513 0.040575 7 1 0 0.699668 -4.373085 1.423847 8 6 0 1.518440 -3.169538 -0.189352 9 1 0 1.793573 -3.316803 -1.257195 10 1 0 2.472019 -3.074998 0.362132 11 6 0 -0.683259 -4.407636 -0.253347 12 1 0 -1.227195 -5.303549 0.097604 13 1 0 -0.642020 -4.481846 -1.356466 14 6 0 -1.448811 -3.137041 0.149224 15 1 0 -1.812023 -3.234903 1.194677 16 1 0 -2.355381 -3.033495 -0.479753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336857 0.000000 3 H 1.088983 2.121215 0.000000 4 H 2.121641 1.087933 2.480234 0.000000 5 C 2.857263 2.520352 3.936747 3.481903 0.000000 6 H 3.913002 3.462322 5.000212 4.338128 1.103590 7 H 3.122982 2.887217 4.106503 3.770487 1.107933 8 C 2.495682 1.500003 3.493726 2.195331 1.537239 9 H 3.086655 2.131017 4.027032 2.639074 2.179047 10 H 3.318277 2.153459 4.220477 2.445332 2.177152 11 C 2.532348 2.871983 3.499082 3.954624 1.535030 12 H 3.464087 3.918053 4.341680 5.005241 2.179288 13 H 2.945319 3.180860 3.850183 4.182796 2.173206 14 C 1.500378 2.501381 2.192566 3.497618 2.532104 15 H 2.131094 3.126980 2.597533 4.056026 2.939440 16 H 2.147694 3.297482 2.457163 4.201307 3.476118 6 7 8 9 10 6 H 0.000000 7 H 1.773213 0.000000 8 C 2.177841 2.172861 0.000000 9 H 2.443706 3.082263 1.112508 0.000000 10 H 2.565623 2.439979 1.105615 1.772281 0.000000 11 C 2.181154 2.174089 2.526750 2.886577 3.480017 12 H 2.503187 2.517436 3.489249 3.861046 4.326731 13 H 2.516504 3.089028 2.784223 2.701720 3.824923 14 C 3.493477 2.787190 2.986682 3.538839 3.927096 15 H 3.900939 2.767051 3.607187 4.361044 4.367118 16 H 4.322899 3.840771 3.887073 4.230662 4.900437 11 12 13 14 15 11 C 0.000000 12 H 1.105302 0.000000 13 H 1.106381 1.769730 0.000000 14 C 1.537057 2.178426 2.174055 0.000000 15 H 2.178573 2.413481 3.071173 1.111068 0.000000 16 H 2.176124 2.599864 2.408725 1.108244 1.771869 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 0.632476 1.322233 -0.047426 2 6 0 -0.701674 1.291486 0.031854 3 1 0 1.179644 2.262179 -0.102143 4 1 0 -1.295648 2.202900 0.042702 5 6 0 -0.674528 -1.203490 -0.323859 6 1 0 -1.203691 -2.133204 -0.052694 7 1 0 -0.592387 -1.196646 -1.428722 8 6 0 -1.487405 0.017907 0.134969 9 1 0 -1.799019 -0.117693 1.194300 10 1 0 -2.421569 0.089337 -0.452074 11 6 0 0.728871 -1.184623 0.297776 12 1 0 1.298645 -2.077080 -0.019353 13 1 0 0.648584 -1.243014 1.399694 14 6 0 1.489388 0.091610 -0.096416 15 1 0 1.891885 -0.016154 -1.126394 16 1 0 2.370779 0.218642 0.563296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7097812 4.5460550 2.5458393 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4590451115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_3_product_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999443 0.004123 -0.000039 0.033120 Ang= 3.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612781994886E-02 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9997 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 -0.000174660 0.000462275 0.000242311 2 6 -0.000058077 0.000185583 -0.000027206 3 1 0.000093006 -0.000078586 0.000114753 4 1 0.000061282 0.000137837 -0.000315028 5 6 -0.000255289 0.000728665 0.000367953 6 1 -0.000051849 -0.000512570 0.000062237 7 1 0.000020163 -0.000363190 -0.000412545 8 6 -0.000356133 -0.000746317 -0.001311554 9 1 0.000258608 0.000179104 0.000724518 10 1 0.000484705 0.000281923 0.000433620 11 6 0.000197739 -0.000310329 0.000336155 12 1 0.000090588 0.000102663 -0.000118346 13 1 0.000115517 0.000029553 -0.000243197 14 6 -0.000419737 -0.000153148 0.000213344 15 1 -0.000019328 0.000105018 -0.000149261 16 1 0.000013465 -0.000048480 0.000082249 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311554 RMS 0.000352602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000658450 RMS 0.000171407 Search for a local minimum. Step number 11 out of a maximum of 99 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 10 11 DE= -4.06D-04 DEPred=-1.77D-04 R= 2.30D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-01 DXNew= 2.8223D+00 1.6636D+00 Trust test= 2.30D+00 RLast= 5.55D-01 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00104 0.00189 0.01110 0.01479 0.01950 Eigenvalues --- 0.02993 0.03061 0.04054 0.04215 0.04791 Eigenvalues --- 0.05139 0.05570 0.05762 0.07277 0.08130 Eigenvalues --- 0.08581 0.09268 0.09557 0.09791 0.11753 Eigenvalues --- 0.12115 0.16002 0.16051 0.18216 0.18916 Eigenvalues --- 0.21753 0.27740 0.28491 0.30033 0.31132 Eigenvalues --- 0.32272 0.32393 0.32457 0.32578 0.32676 Eigenvalues --- 0.32885 0.32931 0.33277 0.34745 0.35223 Eigenvalues --- 0.42417 0.63634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-9.28753107D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14837 0.14014 -0.45639 0.16788 Iteration 1 RMS(Cart)= 0.02113893 RMS(Int)= 0.00024336 Iteration 2 RMS(Cart)= 0.00027856 RMS(Int)= 0.00009868 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52629 0.00025 0.00079 0.00016 0.00092 2.52721 R2 2.05788 -0.00011 -0.00012 -0.00046 -0.00059 2.05729 R3 2.83530 0.00033 0.00020 0.00082 0.00114 2.83644 R4 2.05590 0.00016 0.00057 0.00019 0.00077 2.05666 R5 2.83459 0.00044 0.00180 0.00090 0.00256 2.83716 R6 2.08548 0.00039 0.00413 -0.00071 0.00342 2.08890 R7 2.09369 -0.00042 -0.00299 -0.00012 -0.00311 2.09058 R8 2.90496 0.00023 -0.00109 0.00124 0.00000 2.90496 R9 2.90079 -0.00016 0.00213 -0.00230 -0.00007 2.90072 R10 2.10233 -0.00066 -0.00228 -0.00129 -0.00357 2.09876 R11 2.08931 0.00066 0.00377 0.00061 0.00438 2.09369 R12 2.08872 -0.00017 0.00145 -0.00170 -0.00026 2.08846 R13 2.09076 0.00024 -0.00026 0.00090 0.00064 2.09140 R14 2.90462 0.00037 -0.00029 0.00033 0.00014 2.90475 R15 2.09961 -0.00014 0.00095 -0.00089 0.00005 2.09967 R16 2.09428 -0.00006 -0.00071 -0.00031 -0.00102 2.09325 A1 2.12266 0.00002 0.00056 0.00009 0.00068 2.12333 A2 2.15681 -0.00010 -0.00159 -0.00096 -0.00257 2.15424 A3 2.00352 0.00008 0.00103 0.00088 0.00194 2.00546 A4 2.12490 -0.00001 -0.00145 -0.00014 -0.00139 2.12352 A5 2.14881 0.00005 0.00207 0.00130 0.00313 2.15194 A6 2.00934 -0.00003 -0.00074 -0.00116 -0.00170 2.00763 A7 1.86062 -0.00013 -0.00095 -0.00260 -0.00359 1.85703 A8 1.92034 0.00012 -0.00161 0.00302 0.00149 1.92183 A9 1.92754 -0.00009 -0.00386 0.00088 -0.00295 1.92459 A10 1.90916 0.00021 0.00077 0.00274 0.00353 1.91269 A11 1.91345 -0.00012 0.00384 -0.00271 0.00122 1.91467 A12 1.93137 0.00001 0.00176 -0.00134 0.00023 1.93160 A13 1.95745 -0.00005 0.00356 0.00003 0.00317 1.96062 A14 1.89196 0.00004 0.00337 -0.00060 0.00286 1.89481 A15 1.92969 -0.00016 -0.00493 -0.00123 -0.00598 1.92370 A16 1.91291 0.00011 0.00108 0.00201 0.00307 1.91598 A17 1.91733 0.00016 -0.00252 0.00122 -0.00101 1.91632 A18 1.85125 -0.00011 -0.00073 -0.00151 -0.00231 1.84894 A19 1.92322 -0.00006 0.00075 0.00072 0.00141 1.92463 A20 1.91382 -0.00006 0.00140 -0.00157 -0.00018 1.91365 A21 1.93768 0.00011 -0.00139 -0.00198 -0.00328 1.93440 A22 1.85517 0.00002 -0.00009 0.00058 0.00051 1.85568 A23 1.91960 -0.00005 0.00077 0.00107 0.00189 1.92149 A24 1.91256 0.00004 -0.00142 0.00130 -0.00018 1.91238 A25 1.97150 -0.00006 -0.00366 -0.00320 -0.00670 1.96480 A26 1.89307 0.00002 -0.00145 0.00157 0.00012 1.89318 A27 1.91853 0.00000 0.00312 0.00028 0.00331 1.92184 A28 1.91394 0.00006 0.00030 0.00208 0.00222 1.91617 A29 1.91348 0.00004 0.00128 -0.00005 0.00127 1.91475 A30 1.84922 -0.00005 0.00068 -0.00048 0.00021 1.84943 D1 0.00248 -0.00006 0.00717 -0.00727 0.00002 0.00250 D2 -3.12065 -0.00004 0.00491 -0.00781 -0.00279 -3.12343 D3 -3.11675 -0.00010 0.00482 -0.00765 -0.00269 -3.11944 D4 0.04331 -0.00009 0.00255 -0.00819 -0.00550 0.03781 D5 -0.24730 0.00007 -0.02207 -0.00586 -0.02784 -0.27514 D6 1.87819 0.00011 -0.02518 -0.00421 -0.02931 1.84887 D7 -2.39056 0.00006 -0.02349 -0.00375 -0.02720 -2.41776 D8 2.91527 0.00003 -0.02427 -0.00621 -0.03038 2.88489 D9 -1.24243 0.00007 -0.02738 -0.00456 -0.03185 -1.27428 D10 0.77201 0.00002 -0.02569 -0.00410 -0.02974 0.74228 D11 -0.33271 0.00010 0.01762 0.01379 0.03148 -0.30123 D12 1.78166 0.00023 0.02340 0.01592 0.03932 1.82098 D13 -2.47918 0.00004 0.02169 0.01309 0.03489 -2.44429 D14 2.82623 0.00011 0.01547 0.01328 0.02884 2.85508 D15 -1.34259 0.00025 0.02124 0.01541 0.03669 -1.30590 D16 0.67975 0.00005 0.01953 0.01257 0.03226 0.71201 D17 2.94969 -0.00003 -0.02317 -0.00301 -0.02617 2.92351 D18 0.84743 -0.00012 -0.03039 -0.00364 -0.03399 0.81344 D19 -1.18007 -0.00015 -0.02868 -0.00368 -0.03239 -1.21246 D20 -1.29512 0.00000 -0.02481 -0.00281 -0.02759 -1.32271 D21 2.88581 -0.00009 -0.03204 -0.00344 -0.03541 2.85040 D22 0.85831 -0.00011 -0.03032 -0.00348 -0.03380 0.82451 D23 0.81475 -0.00001 -0.01837 -0.00525 -0.02361 0.79114 D24 -1.28750 -0.00010 -0.02560 -0.00589 -0.03143 -1.31893 D25 2.96819 -0.00013 -0.02388 -0.00593 -0.02983 2.93836 D26 0.98926 -0.00018 0.00224 -0.01285 -0.01058 0.97868 D27 -1.04692 -0.00014 0.00110 -0.01305 -0.01192 -1.05885 D28 3.12037 -0.00021 0.00284 -0.01233 -0.00945 3.11092 D29 -1.05588 0.00011 0.00336 -0.00856 -0.00520 -1.06109 D30 -3.09207 0.00015 0.00221 -0.00876 -0.00654 -3.09861 D31 1.07523 0.00007 0.00395 -0.00805 -0.00407 1.07115 D32 3.11998 -0.00008 -0.00125 -0.00935 -0.01055 3.10943 D33 1.08379 -0.00004 -0.00239 -0.00954 -0.01189 1.07191 D34 -1.03210 -0.00011 -0.00065 -0.00883 -0.00942 -1.04152 D35 0.73298 0.00008 0.01956 0.01402 0.03367 0.76666 D36 -1.38070 0.00006 0.02369 0.01269 0.03645 -1.34425 D37 2.87905 0.00007 0.02200 0.01211 0.03420 2.91325 D38 2.86619 0.00004 0.02015 0.01433 0.03453 2.90073 D39 0.75251 0.00002 0.02428 0.01300 0.03731 0.78982 D40 -1.27092 0.00003 0.02259 0.01243 0.03506 -1.23587 D41 -1.38365 0.00006 0.01971 0.01641 0.03614 -1.34751 D42 2.78585 0.00004 0.02384 0.01508 0.03892 2.82476 D43 0.76242 0.00005 0.02215 0.01450 0.03666 0.79908 Item Value Threshold Converged? Maximum Force 0.000658 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.075205 0.001800 NO RMS Displacement 0.021148 0.001200 NO Predicted change in Energy=-4.241574D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617334 -1.894128 0.041010 2 6 0 0.713356 -1.907629 -0.091548 3 1 0 -1.177659 -0.961800 0.085798 4 1 0 1.290341 -0.987199 -0.157723 5 6 0 0.738503 -4.398848 0.314099 6 1 0 1.268585 -5.326295 0.029914 7 1 0 0.694432 -4.390454 1.419476 8 6 0 1.520079 -3.170750 -0.179876 9 1 0 1.827342 -3.320907 -1.236527 10 1 0 2.459468 -3.066366 0.398196 11 6 0 -0.684862 -4.402437 -0.260556 12 1 0 -1.229802 -5.304578 0.071971 13 1 0 -0.640021 -4.455616 -1.365090 14 6 0 -1.448782 -3.137768 0.163474 15 1 0 -1.782191 -3.235815 1.218823 16 1 0 -2.372470 -3.039388 -0.439956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337344 0.000000 3 H 1.088672 2.121787 0.000000 4 H 2.121613 1.088339 2.480115 0.000000 5 C 2.861205 2.524154 3.941712 3.488049 0.000000 6 H 3.916195 3.465589 5.003604 4.343205 1.105399 7 H 3.138876 2.906539 4.127843 3.798000 1.106287 8 C 2.499418 1.501359 3.496832 2.195715 1.537237 9 H 3.105518 2.132908 4.042767 2.626477 2.179901 10 H 3.311863 2.152075 4.213725 2.449252 2.178141 11 C 2.527275 2.864898 3.492964 3.946625 1.534994 12 H 3.465147 3.916869 4.343113 5.004362 2.180183 13 H 2.922131 3.153692 3.821110 4.148969 2.173298 14 C 1.500981 2.500623 2.194169 3.497272 2.529274 15 H 2.131727 3.115911 2.611580 4.048655 2.919772 16 H 2.150221 3.305236 2.453643 4.208007 3.477769 6 7 8 9 10 6 H 0.000000 7 H 1.770969 0.000000 8 C 2.180283 2.174235 0.000000 9 H 2.436732 3.079248 1.110617 0.000000 10 H 2.580913 2.431372 1.107932 1.771072 0.000000 11 C 2.180330 2.173730 2.526921 2.904030 3.479346 12 H 2.498836 2.520728 3.489770 3.872111 4.327439 13 H 2.519305 3.088497 2.778785 2.718818 3.827012 14 C 3.491644 2.782109 2.988832 3.567427 3.915943 15 H 3.884693 2.739911 3.586862 4.366315 4.323634 16 H 4.325275 3.832591 3.903439 4.283946 4.904166 11 12 13 14 15 11 C 0.000000 12 H 1.105166 0.000000 13 H 1.106721 1.770232 0.000000 14 C 1.537129 2.179768 2.174241 0.000000 15 H 2.180298 2.429029 3.077185 1.111096 0.000000 16 H 2.176720 2.588212 2.421353 1.107702 1.771598 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 0.662727 1.308980 -0.043466 2 6 0 -0.672049 1.305349 0.039301 3 1 0 1.230082 2.237175 -0.085506 4 1 0 -1.245410 2.230034 0.065680 5 6 0 -0.697389 -1.193263 -0.317976 6 1 0 -1.243450 -2.111987 -0.035715 7 1 0 -0.611943 -1.207071 -1.420872 8 6 0 -1.489299 0.048636 0.122095 9 1 0 -1.836799 -0.078828 1.169218 10 1 0 -2.405740 0.146620 -0.492762 11 6 0 0.703431 -1.193173 0.309648 12 1 0 1.254848 -2.104690 0.015595 13 1 0 0.616971 -1.224154 1.412552 14 6 0 1.490477 0.058652 -0.110183 15 1 0 1.862523 -0.062153 -1.150146 16 1 0 2.391532 0.163977 0.525435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110474 4.5427770 2.5462396 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4483100892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_3_product_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.001486 0.000426 0.010513 Ang= 1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.617194533126E-02 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9997 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 0.000333618 0.000038987 0.000001610 2 6 -0.000266128 -0.000248622 0.000106124 3 1 0.000078778 -0.000070093 0.000149372 4 1 0.000012613 -0.000058696 -0.000305260 5 6 0.000124245 -0.000219567 -0.000754018 6 1 -0.000153930 0.000287241 0.000128443 7 1 -0.000026842 -0.000039662 0.000252833 8 6 -0.000012679 0.000190739 0.000228116 9 1 0.000078117 0.000067633 0.000041786 10 1 -0.000252957 0.000042394 -0.000004352 11 6 -0.000052096 -0.000241636 0.000430608 12 1 0.000093096 0.000177929 -0.000047928 13 1 0.000030045 -0.000001115 -0.000101944 14 6 0.000031459 0.000036072 0.000136323 15 1 -0.000015498 -0.000013634 -0.000239302 16 1 -0.000001841 0.000052032 -0.000022411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754018 RMS 0.000191326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398789 RMS 0.000097304 Search for a local minimum. Step number 12 out of a maximum of 99 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 11 12 DE= -4.41D-05 DEPred=-4.24D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 2.8223D+00 5.4789D-01 Trust test= 1.04D+00 RLast= 1.83D-01 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00170 0.00962 0.01477 0.01918 Eigenvalues --- 0.03002 0.03077 0.04075 0.04287 0.04785 Eigenvalues --- 0.05195 0.05651 0.05776 0.07271 0.08117 Eigenvalues --- 0.08645 0.09262 0.09519 0.09800 0.11722 Eigenvalues --- 0.12114 0.16003 0.16053 0.18211 0.18908 Eigenvalues --- 0.21739 0.27778 0.28823 0.30602 0.31596 Eigenvalues --- 0.32341 0.32435 0.32474 0.32615 0.32713 Eigenvalues --- 0.32927 0.32956 0.33498 0.34731 0.35274 Eigenvalues --- 0.42521 0.64448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.37627183D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98880 0.11185 -0.19358 0.09594 -0.00301 Iteration 1 RMS(Cart)= 0.00831792 RMS(Int)= 0.00006027 Iteration 2 RMS(Cart)= 0.00004975 RMS(Int)= 0.00004331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52721 -0.00040 0.00010 -0.00039 -0.00029 2.52692 R2 2.05729 -0.00009 -0.00010 -0.00011 -0.00021 2.05708 R3 2.83644 -0.00003 0.00008 0.00005 0.00018 2.83663 R4 2.05666 -0.00002 0.00005 0.00036 0.00040 2.05707 R5 2.83716 -0.00035 0.00032 -0.00109 -0.00083 2.83633 R6 2.08890 -0.00035 0.00140 -0.00154 -0.00014 2.08876 R7 2.09058 0.00025 -0.00125 0.00142 0.00017 2.09075 R8 2.90496 -0.00008 -0.00116 0.00053 -0.00068 2.90428 R9 2.90072 -0.00016 0.00061 -0.00058 0.00004 2.90076 R10 2.09876 -0.00003 -0.00129 0.00064 -0.00066 2.09811 R11 2.09369 -0.00021 0.00143 -0.00100 0.00043 2.09412 R12 2.08846 -0.00021 0.00021 -0.00058 -0.00037 2.08809 R13 2.09140 0.00010 0.00001 0.00048 0.00049 2.09189 R14 2.90475 0.00001 -0.00022 0.00038 0.00022 2.90497 R15 2.09967 -0.00022 0.00010 -0.00048 -0.00038 2.09929 R16 2.09325 0.00002 -0.00017 0.00002 -0.00016 2.09310 A1 2.12333 -0.00003 0.00011 -0.00016 -0.00013 2.12321 A2 2.15424 0.00002 -0.00045 0.00017 -0.00013 2.15411 A3 2.00546 0.00001 0.00036 0.00002 0.00030 2.00576 A4 2.12352 0.00003 -0.00037 0.00018 -0.00021 2.12331 A5 2.15194 0.00008 0.00065 0.00092 0.00161 2.15355 A6 2.00763 -0.00011 -0.00026 -0.00114 -0.00142 2.00621 A7 1.85703 -0.00002 -0.00072 -0.00061 -0.00132 1.85571 A8 1.92183 0.00002 -0.00042 -0.00040 -0.00083 1.92100 A9 1.92459 0.00004 -0.00086 -0.00072 -0.00159 1.92300 A10 1.91269 0.00001 0.00038 -0.00071 -0.00034 1.91235 A11 1.91467 -0.00005 0.00097 -0.00146 -0.00051 1.91417 A12 1.93160 0.00000 0.00064 0.00370 0.00434 1.93594 A13 1.96062 0.00004 0.00050 0.00255 0.00300 1.96363 A14 1.89481 -0.00002 0.00118 -0.00035 0.00082 1.89563 A15 1.92370 -0.00007 -0.00141 -0.00182 -0.00322 1.92049 A16 1.91598 0.00000 0.00066 0.00026 0.00089 1.91687 A17 1.91632 0.00005 -0.00052 -0.00091 -0.00141 1.91492 A18 1.84894 0.00001 -0.00040 0.00014 -0.00025 1.84869 A19 1.92463 0.00005 0.00007 -0.00066 -0.00064 1.92399 A20 1.91365 -0.00002 0.00008 -0.00068 -0.00064 1.91301 A21 1.93440 -0.00006 0.00052 0.00188 0.00256 1.93696 A22 1.85568 0.00000 -0.00006 0.00004 0.00001 1.85569 A23 1.92149 0.00003 -0.00006 -0.00050 -0.00062 1.92087 A24 1.91238 0.00001 -0.00060 -0.00017 -0.00081 1.91158 A25 1.96480 -0.00004 -0.00078 0.00057 0.00003 1.96483 A26 1.89318 0.00006 0.00001 0.00069 0.00064 1.89382 A27 1.92184 -0.00003 0.00046 -0.00067 -0.00029 1.92155 A28 1.91617 -0.00002 0.00021 -0.00026 -0.00010 1.91607 A29 1.91475 0.00006 0.00000 0.00016 0.00009 1.91484 A30 1.84943 -0.00003 0.00015 -0.00056 -0.00039 1.84904 D1 0.00250 -0.00011 0.00079 -0.00449 -0.00369 -0.00120 D2 -3.12343 -0.00008 -0.00034 -0.00214 -0.00248 -3.12591 D3 -3.11944 -0.00011 -0.00006 -0.00671 -0.00676 -3.12621 D4 0.03781 -0.00008 -0.00120 -0.00436 -0.00555 0.03226 D5 -0.27514 0.00003 -0.00115 -0.00048 -0.00164 -0.27678 D6 1.84887 0.00002 -0.00136 0.00004 -0.00130 1.84757 D7 -2.41776 0.00001 -0.00094 -0.00060 -0.00157 -2.41932 D8 2.88489 0.00004 -0.00195 -0.00256 -0.00452 2.88038 D9 -1.27428 0.00003 -0.00216 -0.00204 -0.00418 -1.27846 D10 0.74228 0.00001 -0.00174 -0.00268 -0.00444 0.73784 D11 -0.30123 0.00009 0.00361 0.01140 0.01502 -0.28621 D12 1.82098 0.00010 0.00551 0.01314 0.01866 1.83964 D13 -2.44429 0.00006 0.00495 0.01211 0.01706 -2.42723 D14 2.85508 0.00012 0.00255 0.01360 0.01615 2.87123 D15 -1.30590 0.00013 0.00444 0.01534 0.01979 -1.28611 D16 0.71201 0.00009 0.00388 0.01431 0.01819 0.73021 D17 2.92351 0.00002 -0.00486 -0.01172 -0.01657 2.90694 D18 0.81344 0.00002 -0.00708 -0.01315 -0.02024 0.79320 D19 -1.21246 -0.00002 -0.00669 -0.01294 -0.01964 -1.23209 D20 -1.32271 0.00001 -0.00575 -0.01311 -0.01886 -1.34157 D21 2.85040 0.00001 -0.00798 -0.01454 -0.02253 2.82788 D22 0.82451 -0.00003 -0.00759 -0.01433 -0.02192 0.80259 D23 0.79114 -0.00005 -0.00391 -0.01302 -0.01691 0.77423 D24 -1.31893 -0.00004 -0.00614 -0.01445 -0.02058 -1.33951 D25 2.93836 -0.00008 -0.00575 -0.01424 -0.01998 2.91838 D26 0.97868 -0.00001 0.00174 0.00759 0.00931 0.98799 D27 -1.05885 -0.00002 0.00171 0.00833 0.01005 -1.04880 D28 3.11092 0.00002 0.00207 0.00777 0.00982 3.12074 D29 -1.06109 0.00001 0.00253 0.00963 0.01216 -1.04893 D30 -3.09861 0.00000 0.00251 0.01037 0.01290 -3.08571 D31 1.07115 0.00004 0.00287 0.00981 0.01267 1.08382 D32 3.10943 0.00004 0.00105 0.00908 0.01010 3.11953 D33 1.07191 0.00003 0.00103 0.00982 0.01084 1.08275 D34 -1.04152 0.00007 0.00138 0.00926 0.01061 -1.03090 D35 0.76666 -0.00003 0.00086 -0.00218 -0.00130 0.76536 D36 -1.34425 -0.00006 0.00120 -0.00326 -0.00207 -1.34632 D37 2.91325 -0.00006 0.00090 -0.00252 -0.00159 2.91165 D38 2.90073 0.00001 0.00127 -0.00209 -0.00081 2.89992 D39 0.78982 -0.00002 0.00161 -0.00317 -0.00157 0.78824 D40 -1.23587 -0.00002 0.00131 -0.00244 -0.00110 -1.23697 D41 -1.34751 0.00003 0.00081 -0.00243 -0.00163 -1.34914 D42 2.82476 0.00000 0.00115 -0.00351 -0.00239 2.82237 D43 0.79908 0.00000 0.00085 -0.00278 -0.00192 0.79716 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.033695 0.001800 NO RMS Displacement 0.008316 0.001200 NO Predicted change in Energy=-1.026541D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617966 -1.893357 0.039156 2 6 0 0.712364 -1.907549 -0.095370 3 1 0 -1.178071 -0.960834 0.079729 4 1 0 1.288797 -0.987236 -0.170840 5 6 0 0.739219 -4.400898 0.308732 6 1 0 1.267815 -5.325715 0.013693 7 1 0 0.700311 -4.404205 1.414419 8 6 0 1.521089 -3.169433 -0.175172 9 1 0 1.843698 -3.317620 -1.227153 10 1 0 2.452162 -3.061692 0.416027 11 6 0 -0.687120 -4.402286 -0.258569 12 1 0 -1.231348 -5.303194 0.077792 13 1 0 -0.647387 -4.457222 -1.363472 14 6 0 -1.449471 -3.136654 0.165838 15 1 0 -1.780445 -3.233456 1.221858 16 1 0 -2.374665 -3.038625 -0.435184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337190 0.000000 3 H 1.088560 2.121480 0.000000 4 H 2.121532 1.088552 2.479702 0.000000 5 C 2.863981 2.526027 3.944932 3.490718 0.000000 6 H 3.916363 3.464719 5.003889 4.342452 1.105327 7 H 3.151755 2.917688 4.143250 3.812485 1.106377 8 C 2.499973 1.500919 3.496906 2.194530 1.536877 9 H 3.113174 2.132873 4.048885 2.618091 2.179979 10 H 3.306467 2.149528 4.207766 2.449735 2.176960 11 C 2.527478 2.865118 3.492716 3.946455 1.535017 12 H 3.464783 3.916428 4.342687 5.004042 2.179589 13 H 2.922608 3.155605 3.819579 4.148733 2.173043 14 C 1.501079 2.500492 2.194371 3.497350 2.531619 15 H 2.132137 3.115641 2.613833 4.050353 2.923256 16 H 2.150030 3.305232 2.452384 4.207021 3.479292 6 7 8 9 10 6 H 0.000000 7 H 1.770106 0.000000 8 C 2.179305 2.173739 0.000000 9 H 2.429771 3.076671 1.110270 0.000000 10 H 2.586571 2.422418 1.108161 1.770810 0.000000 11 C 2.179133 2.173444 2.530429 2.918852 3.479563 12 H 2.500086 2.515166 3.491824 3.886039 4.325156 13 H 2.513735 3.088006 2.787965 2.742769 3.836838 14 C 3.492674 2.790556 2.990249 3.580242 3.910364 15 H 3.889614 2.749887 3.585515 4.374831 4.312056 16 H 4.324341 3.839442 3.906612 4.301121 4.901362 11 12 13 14 15 11 C 0.000000 12 H 1.104970 0.000000 13 H 1.106981 1.770289 0.000000 14 C 1.537245 2.179271 2.173942 0.000000 15 H 2.180180 2.427799 3.076581 1.110897 0.000000 16 H 2.176825 2.588163 2.420252 1.107620 1.771114 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 0.666312 1.307906 -0.043042 2 6 0 -0.668203 1.307085 0.041505 3 1 0 1.235647 2.234903 -0.081726 4 1 0 -1.239022 2.233319 0.076166 5 6 0 -0.701594 -1.193898 -0.311734 6 1 0 -1.248924 -2.108106 -0.017791 7 1 0 -0.621254 -1.220698 -1.414864 8 6 0 -1.490314 0.053603 0.116812 9 1 0 -1.853447 -0.069931 1.158721 10 1 0 -2.397573 0.156301 -0.511163 11 6 0 0.702388 -1.194698 0.308839 12 1 0 1.250986 -2.106747 0.011913 13 1 0 0.620747 -1.226137 1.412358 14 6 0 1.491123 0.055673 -0.112581 15 1 0 1.860633 -0.065872 -1.153149 16 1 0 2.393932 0.158945 0.520737 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7093867 4.5398989 2.5427480 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4233805140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_3_product_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000420 -0.000048 0.001237 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618083947580E-02 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9997 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 0.000190942 -0.000154237 -0.000162117 2 6 -0.000306468 -0.000060160 -0.000001837 3 1 0.000027272 -0.000039749 0.000158438 4 1 -0.000034785 -0.000051841 -0.000145346 5 6 -0.000128824 -0.000325942 -0.000440417 6 1 -0.000071812 0.000177250 0.000097210 7 1 -0.000104055 0.000053858 0.000256162 8 6 0.000085000 0.000209346 0.000272931 9 1 0.000006241 0.000024956 -0.000110150 10 1 -0.000115838 -0.000050445 -0.000050794 11 6 0.000062981 0.000044773 0.000078513 12 1 0.000053140 0.000068673 -0.000030599 13 1 0.000053187 0.000025539 -0.000012894 14 6 0.000301491 0.000043219 0.000302144 15 1 0.000000758 -0.000000086 -0.000142162 16 1 -0.000019230 0.000034847 -0.000069082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440417 RMS 0.000149336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385662 RMS 0.000082260 Search for a local minimum. Step number 13 out of a maximum of 99 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 11 12 13 DE= -8.89D-06 DEPred=-1.03D-05 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 8.19D-02 DXNew= 2.8223D+00 2.4577D-01 Trust test= 8.66D-01 RLast= 8.19D-02 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00287 0.00743 0.01478 0.01859 Eigenvalues --- 0.03000 0.03087 0.04156 0.04299 0.04806 Eigenvalues --- 0.05193 0.05649 0.05776 0.07302 0.08146 Eigenvalues --- 0.08672 0.09288 0.09528 0.09844 0.11683 Eigenvalues --- 0.12135 0.16014 0.16057 0.18289 0.18995 Eigenvalues --- 0.21744 0.28191 0.28903 0.30668 0.31460 Eigenvalues --- 0.32319 0.32435 0.32476 0.32595 0.32725 Eigenvalues --- 0.32856 0.32941 0.33843 0.34719 0.35362 Eigenvalues --- 0.42354 0.64352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.40958174D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03482 0.30451 -0.44311 0.15544 -0.05167 Iteration 1 RMS(Cart)= 0.00583025 RMS(Int)= 0.00002446 Iteration 2 RMS(Cart)= 0.00002114 RMS(Int)= 0.00001845 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52692 -0.00039 0.00015 -0.00070 -0.00055 2.52638 R2 2.05708 -0.00004 -0.00012 -0.00015 -0.00027 2.05681 R3 2.83663 -0.00024 0.00028 -0.00082 -0.00056 2.83607 R4 2.05707 -0.00005 0.00017 -0.00022 -0.00005 2.05702 R5 2.83633 -0.00014 0.00051 -0.00066 -0.00014 2.83619 R6 2.08876 -0.00021 -0.00018 -0.00050 -0.00068 2.08809 R7 2.09075 0.00026 0.00011 0.00063 0.00074 2.09149 R8 2.90428 0.00005 0.00096 -0.00110 -0.00013 2.90415 R9 2.90076 -0.00028 -0.00065 -0.00003 -0.00069 2.90007 R10 2.09811 0.00010 -0.00015 0.00004 -0.00011 2.09800 R11 2.09412 -0.00013 0.00016 -0.00035 -0.00019 2.09393 R12 2.08809 -0.00009 -0.00034 -0.00018 -0.00052 2.08757 R13 2.09189 0.00001 0.00027 0.00000 0.00027 2.09216 R14 2.90497 -0.00013 0.00030 -0.00091 -0.00063 2.90434 R15 2.09929 -0.00014 -0.00020 -0.00045 -0.00065 2.09864 R16 2.09310 0.00006 -0.00009 0.00013 0.00004 2.09314 A1 2.12321 0.00000 0.00009 0.00015 0.00027 2.12348 A2 2.15411 0.00003 -0.00033 -0.00018 -0.00058 2.15354 A3 2.00576 -0.00003 0.00025 0.00002 0.00030 2.00605 A4 2.12331 0.00001 -0.00004 0.00000 -0.00003 2.12328 A5 2.15355 0.00001 0.00029 0.00031 0.00057 2.15412 A6 2.00621 -0.00002 -0.00024 -0.00031 -0.00054 2.00568 A7 1.85571 0.00001 -0.00070 0.00035 -0.00035 1.85536 A8 1.92100 0.00001 0.00098 -0.00037 0.00062 1.92161 A9 1.92300 0.00004 -0.00015 0.00144 0.00129 1.92429 A10 1.91235 0.00004 0.00085 -0.00088 -0.00001 1.91234 A11 1.91417 -0.00003 -0.00063 -0.00022 -0.00085 1.91332 A12 1.93594 -0.00005 -0.00037 -0.00030 -0.00069 1.93525 A13 1.96363 -0.00001 0.00024 0.00020 0.00044 1.96407 A14 1.89563 0.00000 -0.00001 -0.00010 -0.00010 1.89553 A15 1.92049 0.00001 -0.00067 0.00024 -0.00042 1.92006 A16 1.91687 -0.00002 0.00058 -0.00029 0.00031 1.91719 A17 1.91492 0.00002 0.00026 -0.00045 -0.00019 1.91472 A18 1.84869 0.00001 -0.00046 0.00042 -0.00005 1.84864 A19 1.92399 -0.00001 0.00024 0.00068 0.00095 1.92494 A20 1.91301 0.00001 -0.00031 0.00034 0.00004 1.91305 A21 1.93696 -0.00006 -0.00097 -0.00104 -0.00207 1.93489 A22 1.85569 0.00000 0.00016 0.00031 0.00046 1.85614 A23 1.92087 0.00002 0.00053 0.00008 0.00064 1.92151 A24 1.91158 0.00003 0.00040 -0.00032 0.00010 1.91167 A25 1.96483 0.00004 -0.00106 -0.00084 -0.00199 1.96284 A26 1.89382 0.00005 0.00026 0.00098 0.00127 1.89509 A27 1.92155 -0.00009 0.00022 -0.00051 -0.00025 1.92130 A28 1.91607 -0.00002 0.00062 0.00030 0.00095 1.91702 A29 1.91484 0.00001 0.00017 -0.00012 0.00007 1.91492 A30 1.84904 0.00001 -0.00016 0.00027 0.00010 1.84914 D1 -0.00120 -0.00008 -0.00155 -0.00385 -0.00541 -0.00661 D2 -3.12591 -0.00009 -0.00179 -0.00405 -0.00585 -3.13176 D3 -3.12621 -0.00005 -0.00187 -0.00296 -0.00484 -3.13105 D4 0.03226 -0.00006 -0.00210 -0.00316 -0.00528 0.02698 D5 -0.27678 -0.00001 -0.00381 -0.00181 -0.00562 -0.28240 D6 1.84757 0.00003 -0.00353 -0.00130 -0.00484 1.84273 D7 -2.41932 0.00002 -0.00344 -0.00069 -0.00413 -2.42346 D8 2.88038 0.00002 -0.00410 -0.00098 -0.00508 2.87529 D9 -1.27846 0.00005 -0.00382 -0.00047 -0.00430 -1.28276 D10 0.73784 0.00004 -0.00374 0.00014 -0.00360 0.73424 D11 -0.28621 0.00008 0.00559 0.00498 0.01056 -0.27565 D12 1.83964 0.00005 0.00651 0.00467 0.01117 1.85081 D13 -2.42723 0.00006 0.00558 0.00524 0.01082 -2.41641 D14 2.87123 0.00006 0.00536 0.00479 0.01015 2.88137 D15 -1.28611 0.00003 0.00629 0.00448 0.01076 -1.27536 D16 0.73021 0.00005 0.00535 0.00505 0.01040 0.74061 D17 2.90694 0.00001 -0.00266 -0.00080 -0.00347 2.90347 D18 0.79320 0.00003 -0.00325 -0.00060 -0.00385 0.78935 D19 -1.23209 0.00002 -0.00317 -0.00068 -0.00385 -1.23594 D20 -1.34157 0.00004 -0.00244 -0.00110 -0.00354 -1.34511 D21 2.82788 0.00007 -0.00302 -0.00090 -0.00392 2.82396 D22 0.80259 0.00005 -0.00295 -0.00098 -0.00393 0.79866 D23 0.77423 -0.00001 -0.00288 -0.00216 -0.00506 0.76917 D24 -1.33951 0.00001 -0.00347 -0.00196 -0.00544 -1.34495 D25 2.91838 0.00000 -0.00339 -0.00204 -0.00544 2.91294 D26 0.98799 0.00000 -0.00391 -0.00255 -0.00646 0.98153 D27 -1.04880 0.00000 -0.00406 -0.00353 -0.00759 -1.05638 D28 3.12074 -0.00001 -0.00373 -0.00268 -0.00640 3.11434 D29 -1.04893 -0.00001 -0.00259 -0.00369 -0.00628 -1.05521 D30 -3.08571 -0.00001 -0.00273 -0.00467 -0.00741 -3.09313 D31 1.08382 -0.00003 -0.00240 -0.00383 -0.00623 1.07760 D32 3.11953 0.00000 -0.00303 -0.00224 -0.00526 3.11427 D33 1.08275 0.00000 -0.00317 -0.00322 -0.00639 1.07636 D34 -1.03090 -0.00001 -0.00284 -0.00238 -0.00520 -1.03610 D35 0.76536 0.00009 0.00616 0.00420 0.01034 0.77570 D36 -1.34632 0.00001 0.00610 0.00330 0.00940 -1.33692 D37 2.91165 0.00001 0.00583 0.00287 0.00869 2.92034 D38 2.89992 0.00005 0.00617 0.00442 0.01058 2.91050 D39 0.78824 -0.00002 0.00611 0.00352 0.00964 0.79788 D40 -1.23697 -0.00002 0.00585 0.00309 0.00893 -1.22804 D41 -1.34914 0.00009 0.00691 0.00465 0.01156 -1.33758 D42 2.82237 0.00001 0.00685 0.00375 0.01062 2.83299 D43 0.79716 0.00001 0.00658 0.00332 0.00990 0.80707 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.025264 0.001800 NO RMS Displacement 0.005833 0.001200 NO Predicted change in Energy=-4.190300D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.618408 -1.894158 0.038043 2 6 0 0.711235 -1.908566 -0.100332 3 1 0 -1.178599 -0.961848 0.078529 4 1 0 1.286857 -0.988503 -0.184209 5 6 0 0.737860 -4.401378 0.308644 6 1 0 1.266660 -5.326296 0.015637 7 1 0 0.695659 -4.404669 1.414602 8 6 0 1.521195 -3.170010 -0.172914 9 1 0 1.850539 -3.319592 -1.222547 10 1 0 2.448369 -3.060169 0.423810 11 6 0 -0.686941 -4.400668 -0.261532 12 1 0 -1.231798 -5.303466 0.067772 13 1 0 -0.644851 -4.447906 -1.366844 14 6 0 -1.448548 -3.137450 0.170134 15 1 0 -1.772715 -3.235793 1.227761 16 1 0 -2.377532 -3.039505 -0.425071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336902 0.000000 3 H 1.088418 2.121259 0.000000 4 H 2.121236 1.088528 2.479559 0.000000 5 C 2.863362 2.526278 3.944126 3.491707 0.000000 6 H 3.915808 3.464509 5.003164 4.342441 1.104969 7 H 3.150294 2.919897 4.141370 3.817840 1.106768 8 C 2.500040 1.500847 3.496868 2.194086 1.536809 9 H 3.117154 2.132692 4.053077 2.613400 2.180107 10 H 3.303561 2.149080 4.204410 2.451651 2.176683 11 C 2.525279 2.862071 3.490393 3.942680 1.534653 12 H 3.464175 3.915224 4.341956 5.002601 2.179755 13 H 2.914796 3.145038 3.811376 4.134923 2.172859 14 C 1.500785 2.499594 2.194199 3.496566 2.529244 15 H 2.132566 3.113739 2.616205 4.050303 2.916565 16 H 2.149607 3.305293 2.451063 4.206230 3.478319 6 7 8 9 10 6 H 0.000000 7 H 1.769899 0.000000 8 C 2.179429 2.173960 0.000000 9 H 2.429173 3.076638 1.110213 0.000000 10 H 2.588122 2.421021 1.108060 1.770648 0.000000 11 C 2.179488 2.172791 2.529473 2.920802 3.478045 12 H 2.499106 2.517315 3.491208 3.886063 4.324670 13 H 2.517280 3.087925 2.783925 2.742424 3.834093 14 C 3.491027 2.784271 2.989668 3.585626 3.905929 15 H 3.882943 2.737527 3.579953 4.374815 4.300550 16 H 4.324786 3.833089 3.909052 4.311729 4.900035 11 12 13 14 15 11 C 0.000000 12 H 1.104696 0.000000 13 H 1.107122 1.770484 0.000000 14 C 1.536912 2.179239 2.173827 0.000000 15 H 2.180328 2.431756 3.077868 1.110554 0.000000 16 H 2.176605 2.584786 2.423368 1.107643 1.770927 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 0.670533 1.305268 -0.043013 2 6 0 -0.663503 1.308451 0.044418 3 1 0 1.242792 2.230279 -0.082114 4 1 0 -1.231044 2.236378 0.086154 5 6 0 -0.703814 -1.192349 -0.311191 6 1 0 -1.254267 -2.104734 -0.018767 7 1 0 -0.619438 -1.220536 -1.414377 8 6 0 -1.490430 0.057845 0.113111 9 1 0 -1.861367 -0.064902 1.152298 10 1 0 -2.392776 0.164599 -0.521059 11 6 0 0.698076 -1.194610 0.313195 12 1 0 1.244454 -2.110363 0.024715 13 1 0 0.613242 -1.216952 1.416836 14 6 0 1.490427 0.050364 -0.116128 15 1 0 1.853579 -0.074858 -1.158132 16 1 0 2.397085 0.151279 0.512092 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7126046 4.5416091 2.5453110 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4491692673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_3_product_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000383 0.000256 0.001503 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618438232524E-02 A.U. after 10 cycles NFock= 9 Conv=0.24D-08 -V/T= 0.9997 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 -0.000059382 0.000048634 -0.000009159 2 6 0.000085743 0.000054097 0.000032266 3 1 -0.000018674 0.000037001 0.000031582 4 1 -0.000000787 -0.000000767 -0.000049822 5 6 -0.000029925 -0.000296806 -0.000117018 6 1 -0.000021714 0.000075732 0.000003584 7 1 -0.000028319 0.000036156 0.000130824 8 6 0.000145092 0.000183831 0.000123621 9 1 0.000018070 -0.000026593 -0.000134777 10 1 -0.000044020 -0.000024114 -0.000019011 11 6 0.000014949 -0.000106875 -0.000038767 12 1 0.000015495 -0.000027833 0.000004300 13 1 0.000004378 -0.000025792 0.000023697 14 6 0.000013253 0.000065864 0.000088088 15 1 -0.000026302 -0.000019268 -0.000016105 16 1 -0.000067857 0.000026733 -0.000053302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296806 RMS 0.000076378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203888 RMS 0.000042248 Search for a local minimum. Step number 14 out of a maximum of 99 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 11 12 13 14 DE= -3.54D-06 DEPred=-4.19D-06 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 4.88D-02 DXNew= 2.8223D+00 1.4647D-01 Trust test= 8.45D-01 RLast= 4.88D-02 DXMaxT set to 1.68D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00130 0.00284 0.00703 0.01475 0.01798 Eigenvalues --- 0.02970 0.03064 0.04119 0.04326 0.04808 Eigenvalues --- 0.05174 0.05625 0.05759 0.07285 0.08159 Eigenvalues --- 0.08679 0.09268 0.09508 0.09868 0.11585 Eigenvalues --- 0.12133 0.16006 0.16055 0.18281 0.18982 Eigenvalues --- 0.21718 0.27893 0.28428 0.30734 0.31486 Eigenvalues --- 0.32236 0.32417 0.32465 0.32545 0.32722 Eigenvalues --- 0.32766 0.33304 0.33716 0.34757 0.35284 Eigenvalues --- 0.42873 0.65053 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.25959375D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92462 0.16115 -0.05854 -0.08021 0.05297 Iteration 1 RMS(Cart)= 0.00257656 RMS(Int)= 0.00004392 Iteration 2 RMS(Cart)= 0.00000456 RMS(Int)= 0.00004377 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52638 0.00011 -0.00005 0.00015 0.00009 2.52646 R2 2.05681 0.00004 0.00002 0.00012 0.00013 2.05695 R3 2.83607 0.00009 0.00003 0.00014 0.00018 2.83625 R4 2.05702 0.00000 -0.00002 -0.00001 -0.00003 2.05699 R5 2.83619 0.00006 -0.00013 0.00016 0.00001 2.83620 R6 2.08809 -0.00007 -0.00041 0.00000 -0.00041 2.08768 R7 2.09149 0.00013 0.00033 0.00022 0.00055 2.09204 R8 2.90415 0.00020 0.00030 0.00027 0.00058 2.90472 R9 2.90007 0.00001 -0.00025 0.00014 -0.00011 2.89996 R10 2.09800 0.00014 0.00020 0.00026 0.00046 2.09846 R11 2.09393 -0.00005 -0.00036 0.00003 -0.00032 2.09361 R12 2.08757 0.00002 -0.00013 0.00014 0.00002 2.08759 R13 2.09216 -0.00002 0.00009 -0.00012 -0.00003 2.09213 R14 2.90434 0.00016 0.00021 0.00034 0.00058 2.90492 R15 2.09864 -0.00001 -0.00015 0.00002 -0.00012 2.09852 R16 2.09314 0.00009 0.00014 0.00024 0.00038 2.09352 A1 2.12348 0.00000 -0.00009 0.00006 -0.00010 2.12338 A2 2.15354 -0.00001 0.00027 -0.00008 0.00033 2.15386 A3 2.00605 0.00000 -0.00018 0.00002 -0.00022 2.00583 A4 2.12328 0.00001 0.00019 -0.00001 0.00012 2.12340 A5 2.15412 -0.00001 -0.00032 -0.00002 -0.00023 2.15389 A6 2.00568 0.00000 0.00013 0.00002 0.00010 2.00578 A7 1.85536 0.00002 -0.00005 0.00038 0.00034 1.85570 A8 1.92161 0.00000 0.00023 -0.00022 -0.00005 1.92157 A9 1.92429 0.00000 0.00010 0.00017 0.00024 1.92453 A10 1.91234 -0.00002 -0.00002 -0.00034 -0.00036 1.91197 A11 1.91332 0.00000 -0.00045 0.00008 -0.00041 1.91291 A12 1.93525 0.00000 0.00017 -0.00005 0.00023 1.93548 A13 1.96407 0.00001 -0.00042 0.00011 -0.00019 1.96388 A14 1.89553 0.00001 -0.00016 0.00015 -0.00004 1.89549 A15 1.92006 0.00000 0.00028 0.00009 0.00033 1.92039 A16 1.91719 -0.00003 0.00004 -0.00026 -0.00023 1.91696 A17 1.91472 -0.00001 0.00026 -0.00026 -0.00006 1.91466 A18 1.84864 0.00001 0.00001 0.00018 0.00021 1.84884 A19 1.92494 -0.00001 -0.00027 -0.00004 -0.00035 1.92458 A20 1.91305 -0.00001 -0.00027 0.00008 -0.00023 1.91282 A21 1.93489 -0.00002 0.00069 -0.00023 0.00061 1.93549 A22 1.85614 -0.00001 -0.00008 -0.00006 -0.00012 1.85602 A23 1.92151 0.00003 -0.00017 0.00020 -0.00004 1.92147 A24 1.91167 0.00001 0.00007 0.00006 0.00011 1.91178 A25 1.96284 0.00003 0.00080 0.00005 0.00103 1.96387 A26 1.89509 0.00001 0.00020 0.00019 0.00033 1.89542 A27 1.92130 -0.00003 -0.00061 -0.00012 -0.00079 1.92051 A28 1.91702 -0.00002 0.00000 -0.00011 -0.00014 1.91688 A29 1.91492 0.00001 -0.00026 0.00000 -0.00033 1.91459 A30 1.84914 0.00000 -0.00019 -0.00001 -0.00018 1.84897 D1 -0.00661 -0.00002 -0.00100 -0.00074 -0.00177 -0.00838 D2 -3.13176 -0.00001 -0.00099 -0.00013 -0.00115 -3.13291 D3 -3.13105 -0.00002 -0.00118 -0.00088 -0.00208 -3.13313 D4 0.02698 -0.00001 -0.00116 -0.00027 -0.00146 0.02552 D5 -0.28240 0.00001 0.00520 -0.00023 0.00494 -0.27746 D6 1.84273 0.00001 0.00588 -0.00021 0.00567 1.84841 D7 -2.42346 0.00000 0.00543 -0.00018 0.00522 -2.41824 D8 2.87529 0.00001 0.00504 -0.00036 0.00465 2.87994 D9 -1.28276 0.00001 0.00571 -0.00034 0.00538 -1.27738 D10 0.73424 0.00000 0.00527 -0.00032 0.00492 0.73916 D11 -0.27565 0.00001 -0.00247 0.00045 -0.00203 -0.27768 D12 1.85081 -0.00001 -0.00277 0.00030 -0.00247 1.84834 D13 -2.41641 0.00001 -0.00270 0.00065 -0.00207 -2.41848 D14 2.88137 0.00002 -0.00246 0.00103 -0.00145 2.87992 D15 -1.27536 0.00001 -0.00276 0.00088 -0.00189 -1.27724 D16 0.74061 0.00002 -0.00269 0.00123 -0.00149 0.73912 D17 2.90347 0.00001 0.00247 -0.00012 0.00236 2.90583 D18 0.78935 0.00001 0.00290 -0.00020 0.00269 0.79205 D19 -1.23594 0.00001 0.00271 -0.00011 0.00261 -1.23334 D20 -1.34511 0.00002 0.00253 0.00002 0.00253 -1.34257 D21 2.82396 0.00002 0.00296 -0.00007 0.00287 2.82683 D22 0.79866 0.00002 0.00277 0.00002 0.00278 0.80144 D23 0.76917 0.00000 0.00207 -0.00014 0.00193 0.77111 D24 -1.34495 0.00001 0.00250 -0.00022 0.00227 -1.34268 D25 2.91294 0.00001 0.00231 -0.00014 0.00218 2.91512 D26 0.98153 0.00000 0.00141 -0.00005 0.00134 0.98287 D27 -1.05638 0.00002 0.00182 0.00001 0.00183 -1.05455 D28 3.11434 0.00002 0.00147 0.00003 0.00146 3.11580 D29 -1.05521 -0.00002 0.00168 -0.00065 0.00102 -1.05419 D30 -3.09313 0.00000 0.00210 -0.00060 0.00152 -3.09161 D31 1.07760 0.00000 0.00175 -0.00058 0.00115 1.07874 D32 3.11427 0.00000 0.00188 -0.00025 0.00160 3.11587 D33 1.07636 0.00002 0.00230 -0.00020 0.00209 1.07845 D34 -1.03610 0.00002 0.00195 -0.00018 0.00172 -1.03438 D35 0.77570 0.00000 -0.00527 0.00045 -0.00481 0.77088 D36 -1.33692 -0.00002 -0.00607 0.00025 -0.00583 -1.34275 D37 2.92034 -0.00001 -0.00570 0.00033 -0.00535 2.91499 D38 2.91050 0.00000 -0.00527 0.00038 -0.00488 2.90563 D39 0.79788 -0.00002 -0.00607 0.00019 -0.00589 0.79199 D40 -1.22804 -0.00001 -0.00569 0.00027 -0.00541 -1.23345 D41 -1.33758 0.00001 -0.00542 0.00045 -0.00498 -1.34256 D42 2.83299 -0.00001 -0.00622 0.00026 -0.00600 2.82699 D43 0.80707 0.00000 -0.00585 0.00034 -0.00552 0.80155 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.010369 0.001800 NO RMS Displacement 0.002577 0.001200 NO Predicted change in Energy=-5.419506D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617949 -1.893910 0.039949 2 6 0 0.711674 -1.908180 -0.099065 3 1 0 -1.177893 -0.961496 0.083272 4 1 0 1.287364 -0.988117 -0.182277 5 6 0 0.738311 -4.401292 0.308709 6 1 0 1.267314 -5.326023 0.016293 7 1 0 0.696431 -4.403340 1.414972 8 6 0 1.521227 -3.169749 -0.174056 9 1 0 1.847935 -3.319086 -1.224805 10 1 0 2.449685 -3.060742 0.420504 11 6 0 -0.686835 -4.401518 -0.260441 12 1 0 -1.231307 -5.303656 0.071328 13 1 0 -0.645284 -4.451584 -1.365635 14 6 0 -1.448759 -3.137227 0.168599 15 1 0 -1.777601 -3.235777 1.224695 16 1 0 -2.375332 -3.038279 -0.430558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336947 0.000000 3 H 1.088490 2.121302 0.000000 4 H 2.121335 1.088512 2.479661 0.000000 5 C 2.863327 2.526380 3.943965 3.491746 0.000000 6 H 3.915888 3.464635 5.003261 4.342495 1.104753 7 H 3.148892 2.918624 4.139179 3.816301 1.107058 8 C 2.499928 1.500852 3.496834 2.194146 1.537114 9 H 3.116298 2.132847 4.052768 2.614291 2.180390 10 H 3.304042 2.149193 4.204745 2.451552 2.176780 11 C 2.526476 2.863321 3.491852 3.943967 1.534592 12 H 3.464616 3.915798 4.342505 5.003188 2.179451 13 H 2.918580 3.148720 3.816244 4.138969 2.172623 14 C 1.500878 2.499935 2.194187 3.496878 2.529973 15 H 2.132844 3.116303 2.614354 4.052845 2.920149 16 H 2.149268 3.304031 2.451715 4.204777 3.478375 6 7 8 9 10 6 H 0.000000 7 H 1.770186 0.000000 8 C 2.179501 2.174177 0.000000 9 H 2.430070 3.077335 1.110456 0.000000 10 H 2.587061 2.421866 1.107889 1.770844 0.000000 11 C 2.179447 2.172657 2.529873 2.920054 3.478379 12 H 2.499327 2.516371 3.491449 3.885899 4.324614 13 H 2.516426 3.087766 2.785091 2.741993 3.834523 14 C 3.491572 2.785377 2.989864 3.583691 3.907322 15 H 3.885985 2.742306 3.583732 4.376243 4.306658 16 H 4.324618 3.834722 3.907205 4.306468 4.899551 11 12 13 14 15 11 C 0.000000 12 H 1.104705 0.000000 13 H 1.107107 1.770399 0.000000 14 C 1.537217 2.179486 2.174162 0.000000 15 H 2.180448 2.429983 3.077359 1.110489 0.000000 16 H 2.176782 2.587009 2.421748 1.107844 1.770917 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 0.667325 1.306982 -0.044013 2 6 0 -0.666726 1.307247 0.043938 3 1 0 1.237353 2.233353 -0.085426 4 1 0 -1.236414 2.233849 0.085442 5 6 0 -0.701399 -1.193726 -0.311774 6 1 0 -1.249986 -2.107332 -0.020478 7 1 0 -0.617160 -1.219905 -1.415311 8 6 0 -1.490509 0.054657 0.114329 9 1 0 -1.858663 -0.069227 1.154631 10 1 0 -2.394413 0.158922 -0.517735 11 6 0 0.700814 -1.194097 0.311742 12 1 0 1.249008 -2.107848 0.020340 13 1 0 0.616451 -1.220043 1.415325 14 6 0 1.490604 0.054021 -0.114249 15 1 0 1.858741 -0.070048 -1.154570 16 1 0 2.394425 0.157771 0.517939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7108345 4.5411749 2.5444147 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4388483699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_3_product_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000174 0.000022 -0.001124 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618502961825E-02 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 0.9997 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 -0.000016387 -0.000038555 -0.000023285 2 6 0.000009816 -0.000014675 0.000004395 3 1 -0.000007853 0.000004974 0.000006379 4 1 -0.000001150 -0.000000039 0.000002207 5 6 -0.000010873 -0.000022257 0.000044367 6 1 0.000008849 0.000008388 -0.000012810 7 1 0.000004091 0.000024424 0.000002485 8 6 0.000005085 0.000025553 0.000004204 9 1 -0.000007181 -0.000011702 -0.000016828 10 1 -0.000002515 -0.000010426 0.000008203 11 6 -0.000002740 0.000053784 -0.000053545 12 1 -0.000012483 -0.000007767 0.000002763 13 1 -0.000012826 0.000005118 0.000021903 14 6 0.000049287 -0.000005859 0.000022795 15 1 0.000005150 -0.000009887 -0.000002129 16 1 -0.000008270 -0.000001072 -0.000011102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053784 RMS 0.000019145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051557 RMS 0.000009822 Search for a local minimum. Step number 15 out of a maximum of 99 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 11 12 13 14 15 DE= -6.47D-07 DEPred=-5.42D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.32D-02 DXMaxT set to 1.68D+00 ITU= 0 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00119 0.00302 0.00703 0.01470 0.01754 Eigenvalues --- 0.02950 0.03055 0.04109 0.04380 0.04731 Eigenvalues --- 0.05133 0.05557 0.05748 0.07285 0.08140 Eigenvalues --- 0.08784 0.09226 0.09517 0.09775 0.11560 Eigenvalues --- 0.12134 0.15996 0.16059 0.18179 0.18989 Eigenvalues --- 0.21699 0.27128 0.29013 0.30816 0.31752 Eigenvalues --- 0.32157 0.32381 0.32484 0.32584 0.32741 Eigenvalues --- 0.32830 0.33323 0.34702 0.34959 0.35474 Eigenvalues --- 0.43448 0.65915 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.07840327D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91486 0.13207 -0.08780 0.02877 0.01209 Iteration 1 RMS(Cart)= 0.00038499 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52646 0.00000 -0.00003 0.00005 0.00002 2.52648 R2 2.05695 0.00001 -0.00001 0.00003 0.00002 2.05697 R3 2.83625 -0.00004 -0.00006 0.00000 -0.00006 2.83618 R4 2.05699 0.00000 -0.00003 0.00001 -0.00001 2.05697 R5 2.83620 -0.00002 0.00000 -0.00002 -0.00003 2.83617 R6 2.08768 0.00000 -0.00003 0.00000 -0.00003 2.08765 R7 2.09204 0.00000 0.00002 0.00000 0.00002 2.09206 R8 2.90472 -0.00001 -0.00003 0.00007 0.00005 2.90477 R9 2.89996 0.00001 -0.00002 0.00006 0.00004 2.90000 R10 2.09846 0.00002 0.00003 0.00004 0.00007 2.09853 R11 2.09361 0.00000 -0.00005 0.00002 -0.00003 2.09357 R12 2.08759 0.00001 -0.00001 0.00004 0.00003 2.08762 R13 2.09213 -0.00002 -0.00001 -0.00006 -0.00008 2.09205 R14 2.90492 -0.00005 -0.00009 -0.00004 -0.00013 2.90479 R15 2.09852 0.00000 -0.00001 0.00000 -0.00001 2.09851 R16 2.09352 0.00001 -0.00001 0.00005 0.00004 2.09356 A1 2.12338 0.00000 0.00002 0.00001 0.00003 2.12341 A2 2.15386 0.00000 -0.00002 -0.00001 -0.00002 2.15384 A3 2.00583 -0.00001 0.00000 -0.00001 -0.00001 2.00582 A4 2.12340 0.00000 0.00001 0.00000 0.00002 2.12342 A5 2.15389 0.00000 -0.00006 0.00000 -0.00005 2.15384 A6 2.00578 0.00000 0.00004 -0.00001 0.00003 2.00581 A7 1.85570 0.00001 0.00005 0.00015 0.00020 1.85590 A8 1.92157 -0.00001 0.00005 -0.00009 -0.00005 1.92152 A9 1.92453 0.00000 0.00014 -0.00001 0.00013 1.92466 A10 1.91197 -0.00001 0.00000 -0.00011 -0.00011 1.91186 A11 1.91291 0.00001 0.00000 0.00008 0.00008 1.91299 A12 1.93548 0.00000 -0.00023 -0.00001 -0.00023 1.93524 A13 1.96388 -0.00001 -0.00012 -0.00001 -0.00013 1.96375 A14 1.89549 0.00001 -0.00007 0.00008 0.00001 1.89550 A15 1.92039 0.00001 0.00016 -0.00003 0.00012 1.92051 A16 1.91696 -0.00001 -0.00004 -0.00005 -0.00009 1.91687 A17 1.91466 -0.00001 0.00007 -0.00008 -0.00002 1.91464 A18 1.84884 0.00001 0.00002 0.00010 0.00012 1.84896 A19 1.92458 0.00000 0.00008 -0.00001 0.00008 1.92466 A20 1.91282 0.00001 0.00005 0.00012 0.00017 1.91299 A21 1.93549 -0.00001 -0.00021 -0.00006 -0.00027 1.93523 A22 1.85602 0.00000 0.00003 -0.00003 0.00000 1.85602 A23 1.92147 -0.00001 0.00004 -0.00003 0.00000 1.92147 A24 1.91178 0.00000 0.00003 0.00000 0.00003 1.91181 A25 1.96387 0.00001 -0.00010 -0.00002 -0.00012 1.96375 A26 1.89542 0.00001 0.00000 0.00008 0.00009 1.89551 A27 1.92051 0.00000 0.00003 0.00000 0.00003 1.92054 A28 1.91688 -0.00001 0.00003 -0.00007 -0.00004 1.91684 A29 1.91459 -0.00001 0.00001 -0.00001 0.00000 1.91459 A30 1.84897 0.00000 0.00003 0.00001 0.00005 1.84901 D1 -0.00838 0.00000 0.00005 -0.00015 -0.00010 -0.00848 D2 -3.13291 -0.00001 -0.00004 -0.00001 -0.00005 -3.13296 D3 -3.13313 0.00000 0.00026 -0.00011 0.00015 -3.13298 D4 0.02552 0.00000 0.00017 0.00004 0.00021 0.02572 D5 -0.27746 -0.00001 -0.00028 -0.00019 -0.00047 -0.27792 D6 1.84841 -0.00001 -0.00030 -0.00023 -0.00053 1.84787 D7 -2.41824 0.00000 -0.00025 -0.00017 -0.00041 -2.41865 D8 2.87994 0.00000 -0.00008 -0.00015 -0.00023 2.87971 D9 -1.27738 0.00000 -0.00010 -0.00019 -0.00029 -1.27768 D10 0.73916 0.00000 -0.00005 -0.00013 -0.00018 0.73898 D11 -0.27768 0.00000 -0.00033 0.00008 -0.00024 -0.27792 D12 1.84834 -0.00001 -0.00050 0.00007 -0.00043 1.84791 D13 -2.41848 0.00001 -0.00044 0.00022 -0.00022 -2.41870 D14 2.87992 0.00000 -0.00041 0.00022 -0.00019 2.87973 D15 -1.27724 -0.00001 -0.00059 0.00021 -0.00038 -1.27762 D16 0.73912 0.00001 -0.00052 0.00035 -0.00017 0.73895 D17 2.90583 0.00000 0.00063 -0.00013 0.00050 2.90633 D18 0.79205 0.00000 0.00083 -0.00020 0.00063 0.79268 D19 -1.23334 0.00000 0.00079 -0.00024 0.00055 -1.23278 D20 -1.34257 0.00000 0.00072 -0.00007 0.00065 -1.34193 D21 2.82683 0.00000 0.00092 -0.00014 0.00078 2.82761 D22 0.80144 0.00000 0.00088 -0.00018 0.00070 0.80215 D23 0.77111 0.00000 0.00057 -0.00005 0.00052 0.77163 D24 -1.34268 0.00000 0.00077 -0.00011 0.00066 -1.34202 D25 2.91512 0.00000 0.00074 -0.00016 0.00058 2.91571 D26 0.98287 0.00001 -0.00067 0.00013 -0.00054 0.98233 D27 -1.05455 0.00000 -0.00078 0.00009 -0.00069 -1.05524 D28 3.11580 0.00000 -0.00071 0.00004 -0.00067 3.11513 D29 -1.05419 -0.00001 -0.00082 -0.00010 -0.00091 -1.05510 D30 -3.09161 -0.00001 -0.00093 -0.00013 -0.00106 -3.09266 D31 1.07874 -0.00002 -0.00086 -0.00018 -0.00104 1.07770 D32 3.11587 0.00000 -0.00067 -0.00001 -0.00067 3.11520 D33 1.07845 -0.00001 -0.00078 -0.00004 -0.00082 1.07763 D34 -1.03438 -0.00001 -0.00071 -0.00009 -0.00080 -1.03519 D35 0.77088 0.00001 0.00054 0.00020 0.00074 0.77162 D36 -1.34275 0.00000 0.00058 0.00015 0.00073 -1.34202 D37 2.91499 0.00001 0.00051 0.00018 0.00070 2.91569 D38 2.90563 0.00001 0.00053 0.00013 0.00066 2.90628 D39 0.79199 0.00000 0.00057 0.00008 0.00065 0.79264 D40 -1.23345 0.00000 0.00050 0.00012 0.00062 -1.23284 D41 -1.34256 0.00000 0.00060 0.00008 0.00067 -1.34189 D42 2.82699 -0.00001 0.00064 0.00003 0.00067 2.82766 D43 0.80155 -0.00001 0.00057 0.00006 0.00063 0.80218 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001529 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-4.957423D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3369 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5009 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R5 R(2,8) 1.5009 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1048 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1071 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5371 -DE/DX = 0.0 ! ! R9 R(5,11) 1.5346 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1105 -DE/DX = 0.0 ! ! R11 R(8,10) 1.1079 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1047 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1071 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5372 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.1105 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1078 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.6606 -DE/DX = 0.0 ! ! A2 A(2,1,14) 123.4073 -DE/DX = 0.0 ! ! A3 A(3,1,14) 114.9257 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.662 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.4087 -DE/DX = 0.0 ! ! A6 A(4,2,8) 114.9227 -DE/DX = 0.0 ! ! A7 A(6,5,7) 106.3238 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0976 -DE/DX = 0.0 ! ! A9 A(6,5,11) 110.2673 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.5481 -DE/DX = 0.0 ! ! A11 A(7,5,11) 109.6018 -DE/DX = 0.0 ! ! A12 A(8,5,11) 110.8947 -DE/DX = 0.0 ! ! A13 A(2,8,5) 112.522 -DE/DX = 0.0 ! ! A14 A(2,8,9) 108.6035 -DE/DX = 0.0 ! ! A15 A(2,8,10) 110.0303 -DE/DX = 0.0 ! ! A16 A(5,8,9) 109.8337 -DE/DX = 0.0 ! ! A17 A(5,8,10) 109.7022 -DE/DX = 0.0 ! ! A18 A(9,8,10) 105.9309 -DE/DX = 0.0 ! ! A19 A(5,11,12) 110.2704 -DE/DX = 0.0 ! ! A20 A(5,11,13) 109.5963 -DE/DX = 0.0 ! ! A21 A(5,11,14) 110.8957 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3422 -DE/DX = 0.0 ! ! A23 A(12,11,14) 110.0922 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.537 -DE/DX = 0.0 ! ! A25 A(1,14,11) 112.5212 -DE/DX = 0.0 ! ! A26 A(1,14,15) 108.5996 -DE/DX = 0.0 ! ! A27 A(1,14,16) 110.0371 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.8292 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6979 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.938 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.48 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -179.5027 -DE/DX = 0.0 ! ! D3 D(14,1,2,4) -179.5152 -DE/DX = 0.0 ! ! D4 D(14,1,2,8) 1.4621 -DE/DX = 0.0 ! ! D5 D(2,1,14,11) -15.8971 -DE/DX = 0.0 ! ! D6 D(2,1,14,15) 105.9059 -DE/DX = 0.0 ! ! D7 D(2,1,14,16) -138.5549 -DE/DX = 0.0 ! ! D8 D(3,1,14,11) 165.0085 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) -73.1885 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 42.3507 -DE/DX = 0.0 ! ! D11 D(1,2,8,5) -15.9098 -DE/DX = 0.0 ! ! D12 D(1,2,8,9) 105.902 -DE/DX = 0.0 ! ! D13 D(1,2,8,10) -138.5688 -DE/DX = 0.0 ! ! D14 D(4,2,8,5) 165.0074 -DE/DX = 0.0 ! ! D15 D(4,2,8,9) -73.1807 -DE/DX = 0.0 ! ! D16 D(4,2,8,10) 42.3485 -DE/DX = 0.0 ! ! D17 D(6,5,8,2) 166.4918 -DE/DX = 0.0 ! ! D18 D(6,5,8,9) 45.3809 -DE/DX = 0.0 ! ! D19 D(6,5,8,10) -70.6649 -DE/DX = 0.0 ! ! D20 D(7,5,8,2) -76.9239 -DE/DX = 0.0 ! ! D21 D(7,5,8,9) 161.9651 -DE/DX = 0.0 ! ! D22 D(7,5,8,10) 45.9194 -DE/DX = 0.0 ! ! D23 D(11,5,8,2) 44.1811 -DE/DX = 0.0 ! ! D24 D(11,5,8,9) -76.9299 -DE/DX = 0.0 ! ! D25 D(11,5,8,10) 167.0243 -DE/DX = 0.0 ! ! D26 D(6,5,11,12) 56.3143 -DE/DX = 0.0 ! ! D27 D(6,5,11,13) -60.4213 -DE/DX = 0.0 ! ! D28 D(6,5,11,14) 178.5222 -DE/DX = 0.0 ! ! D29 D(7,5,11,12) -60.4005 -DE/DX = 0.0 ! ! D30 D(7,5,11,13) -177.1361 -DE/DX = 0.0 ! ! D31 D(7,5,11,14) 61.8074 -DE/DX = 0.0 ! ! D32 D(8,5,11,12) 178.5263 -DE/DX = 0.0 ! ! D33 D(8,5,11,13) 61.7906 -DE/DX = 0.0 ! ! D34 D(8,5,11,14) -59.2659 -DE/DX = 0.0 ! ! D35 D(5,11,14,1) 44.1685 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) -76.9339 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) 167.0168 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 166.4801 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 45.3778 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -70.6716 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -76.923 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 161.9747 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 45.9253 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617949 -1.893910 0.039949 2 6 0 0.711674 -1.908180 -0.099065 3 1 0 -1.177893 -0.961496 0.083272 4 1 0 1.287364 -0.988117 -0.182277 5 6 0 0.738311 -4.401292 0.308709 6 1 0 1.267314 -5.326023 0.016293 7 1 0 0.696431 -4.403340 1.414972 8 6 0 1.521227 -3.169749 -0.174056 9 1 0 1.847935 -3.319086 -1.224805 10 1 0 2.449685 -3.060742 0.420504 11 6 0 -0.686835 -4.401518 -0.260441 12 1 0 -1.231307 -5.303656 0.071328 13 1 0 -0.645284 -4.451584 -1.365635 14 6 0 -1.448759 -3.137227 0.168599 15 1 0 -1.777601 -3.235777 1.224695 16 1 0 -2.375332 -3.038279 -0.430558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336947 0.000000 3 H 1.088490 2.121302 0.000000 4 H 2.121335 1.088512 2.479661 0.000000 5 C 2.863327 2.526380 3.943965 3.491746 0.000000 6 H 3.915888 3.464635 5.003261 4.342495 1.104753 7 H 3.148892 2.918624 4.139179 3.816301 1.107058 8 C 2.499928 1.500852 3.496834 2.194146 1.537114 9 H 3.116298 2.132847 4.052768 2.614291 2.180390 10 H 3.304042 2.149193 4.204745 2.451552 2.176780 11 C 2.526476 2.863321 3.491852 3.943967 1.534592 12 H 3.464616 3.915798 4.342505 5.003188 2.179451 13 H 2.918580 3.148720 3.816244 4.138969 2.172623 14 C 1.500878 2.499935 2.194187 3.496878 2.529973 15 H 2.132844 3.116303 2.614354 4.052845 2.920149 16 H 2.149268 3.304031 2.451715 4.204777 3.478375 6 7 8 9 10 6 H 0.000000 7 H 1.770186 0.000000 8 C 2.179501 2.174177 0.000000 9 H 2.430070 3.077335 1.110456 0.000000 10 H 2.587061 2.421866 1.107889 1.770844 0.000000 11 C 2.179447 2.172657 2.529873 2.920054 3.478379 12 H 2.499327 2.516371 3.491449 3.885899 4.324614 13 H 2.516426 3.087766 2.785091 2.741993 3.834523 14 C 3.491572 2.785377 2.989864 3.583691 3.907322 15 H 3.885985 2.742306 3.583732 4.376243 4.306658 16 H 4.324618 3.834722 3.907205 4.306468 4.899551 11 12 13 14 15 11 C 0.000000 12 H 1.104705 0.000000 13 H 1.107107 1.770399 0.000000 14 C 1.537217 2.179486 2.174162 0.000000 15 H 2.180448 2.429983 3.077359 1.110489 0.000000 16 H 2.176782 2.587009 2.421748 1.107844 1.770917 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 0.667325 1.306982 -0.044013 2 6 0 -0.666726 1.307247 0.043938 3 1 0 1.237353 2.233353 -0.085426 4 1 0 -1.236414 2.233849 0.085442 5 6 0 -0.701399 -1.193726 -0.311774 6 1 0 -1.249986 -2.107332 -0.020478 7 1 0 -0.617160 -1.219905 -1.415311 8 6 0 -1.490509 0.054657 0.114329 9 1 0 -1.858663 -0.069227 1.154631 10 1 0 -2.394413 0.158922 -0.517735 11 6 0 0.700814 -1.194097 0.311742 12 1 0 1.249008 -2.107848 0.020340 13 1 0 0.616451 -1.220043 1.415325 14 6 0 1.490604 0.054021 -0.114249 15 1 0 1.858741 -0.070048 -1.154570 16 1 0 2.394425 0.157771 0.517939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7108345 4.5411749 2.5444147 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07415 -0.94993 -0.94374 -0.78958 -0.76555 Alpha occ. eigenvalues -- -0.64362 -0.61393 -0.55269 -0.52876 -0.50814 Alpha occ. eigenvalues -- -0.48657 -0.47825 -0.47266 -0.41840 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15378 0.16945 0.17364 Alpha virt. eigenvalues -- 0.18257 0.20904 0.21339 0.21870 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23943 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07415 -0.94993 -0.94374 -0.78958 -0.76555 1 1 C 1S 0.33878 0.20535 0.45352 -0.18051 -0.25645 2 1PX -0.06333 0.16353 -0.13827 0.22756 -0.18881 3 1PY -0.09556 -0.08122 0.05788 -0.17474 -0.01218 4 1PZ 0.00421 -0.00982 0.00671 -0.01881 0.04215 5 2 C 1S 0.33881 -0.20475 0.45376 -0.18039 0.25652 6 1PX 0.06326 0.16376 0.13810 -0.22771 -0.18870 7 1PY -0.09561 0.08121 0.05773 -0.17463 0.01234 8 1PZ -0.00419 -0.00984 -0.00669 0.01885 0.04216 9 3 H 1S 0.10640 0.10349 0.19798 -0.09732 -0.18345 10 4 H 1S 0.10641 -0.10324 0.19810 -0.09723 0.18348 11 5 C 1S 0.37253 -0.22661 -0.36337 -0.20711 -0.36612 12 1PX 0.04601 0.15024 -0.06404 -0.15554 0.16493 13 1PY 0.07603 -0.07421 0.06421 0.15990 0.05107 14 1PZ 0.04216 -0.00836 -0.02663 0.00501 0.11782 15 6 H 1S 0.13761 -0.11158 -0.18047 -0.12504 -0.22120 16 7 H 1S 0.15402 -0.08955 -0.15305 -0.10286 -0.22753 17 8 C 1S 0.35180 -0.47035 0.01466 0.37328 0.06222 18 1PX 0.09825 0.01250 0.01796 -0.14532 -0.01411 19 1PY -0.01021 -0.00201 0.18625 0.02910 0.26161 20 1PZ -0.01704 0.01384 0.01429 0.02720 0.08782 21 9 H 1S 0.13934 -0.20672 -0.00135 0.20600 0.06210 22 10 H 1S 0.12830 -0.22264 0.00421 0.22801 0.01972 23 11 C 1S 0.37248 0.22627 -0.36361 -0.20692 0.36626 24 1PX -0.04601 0.15033 0.06390 0.15569 0.16480 25 1PY 0.07604 0.07420 0.06408 0.15979 -0.05123 26 1PZ -0.04215 -0.00833 0.02665 -0.00491 0.11780 27 12 H 1S 0.13759 0.11142 -0.18060 -0.12493 0.22129 28 13 H 1S 0.15401 0.08941 -0.15313 -0.10270 0.22757 29 14 C 1S 0.35170 0.47042 0.01412 0.37328 -0.06242 30 1PX -0.09825 0.01245 -0.01790 0.14532 -0.01432 31 1PY -0.01016 0.00221 0.18623 0.02890 -0.26162 32 1PZ 0.01703 0.01382 -0.01430 -0.02713 0.08782 33 15 H 1S 0.13930 0.20673 -0.00159 0.20596 -0.06220 34 16 H 1S 0.12827 0.22267 0.00394 0.22802 -0.01984 6 7 8 9 10 O O O O O Eigenvalues -- -0.64362 -0.61393 -0.55269 -0.52876 -0.50814 1 1 C 1S 0.25448 0.01574 -0.14197 0.00066 -0.00385 2 1PX 0.17411 0.18393 -0.06970 0.06698 -0.46451 3 1PY 0.09998 0.36179 -0.11017 -0.01739 0.04215 4 1PZ 0.06530 -0.01101 0.15678 -0.08698 0.01303 5 2 C 1S -0.25450 0.01567 0.14196 0.00076 -0.00383 6 1PX 0.17412 -0.18374 -0.06962 -0.06703 0.46451 7 1PY -0.10007 0.36184 0.11032 -0.01722 0.04201 8 1PZ 0.06530 0.01105 0.15674 0.08708 -0.01307 9 3 H 1S 0.23655 0.27348 -0.17098 0.01761 -0.16164 10 4 H 1S -0.23658 0.27342 0.17103 0.01777 -0.16160 11 5 C 1S -0.13329 0.01377 0.12672 -0.00846 -0.04557 12 1PX -0.06058 -0.12896 -0.14899 0.20591 -0.30955 13 1PY 0.05486 -0.26606 -0.16432 -0.14209 -0.02810 14 1PZ 0.29154 -0.03622 0.23906 0.26215 0.05562 15 6 H 1S -0.02324 0.19004 0.25642 0.05766 0.11950 16 7 H 1S -0.25374 0.03060 -0.11167 -0.17179 -0.07836 17 8 C 1S 0.16410 0.00406 -0.11727 0.00849 0.02498 18 1PX -0.11784 -0.31397 0.20602 0.04376 -0.11095 19 1PY -0.16406 -0.00009 -0.06495 0.06050 -0.30175 20 1PZ 0.19087 0.01232 0.25310 0.44369 0.10616 21 9 H 1S 0.22968 0.08189 0.06677 0.28332 0.13619 22 10 H 1S 0.05864 0.16964 -0.28150 -0.20110 0.01228 23 11 C 1S 0.13332 0.01383 -0.12671 -0.00855 -0.04558 24 1PX -0.06068 0.12885 -0.14891 -0.20605 0.30953 25 1PY -0.05476 -0.26611 0.16447 -0.14185 -0.02826 26 1PZ 0.29147 0.03622 0.23922 -0.26207 -0.05561 27 12 H 1S 0.02318 0.19006 -0.25652 0.05749 0.11951 28 13 H 1S 0.25371 0.03059 0.11181 -0.17178 -0.07838 29 14 C 1S -0.16413 0.00402 0.11726 0.00859 0.02498 30 1PX -0.11786 0.31387 0.20610 -0.04363 0.11084 31 1PY 0.16406 -0.00023 0.06479 0.06057 -0.30178 32 1PZ 0.19079 -0.01222 0.25336 -0.44357 -0.10612 33 15 H 1S -0.22966 0.08180 -0.06692 0.28331 0.13618 34 16 H 1S -0.05872 0.16959 0.28164 -0.20099 0.01232 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47825 -0.47266 -0.41840 -0.41194 1 1 C 1S -0.07108 0.03470 -0.04210 0.00523 -0.02503 2 1PX 0.04397 0.03538 -0.00524 0.11942 -0.23124 3 1PY 0.33653 0.07377 0.28135 -0.00768 0.03110 4 1PZ -0.00880 0.26869 -0.01329 -0.06569 -0.00324 5 2 C 1S -0.07096 -0.03488 0.04218 0.00525 -0.02502 6 1PX -0.04392 0.03530 -0.00537 -0.11943 0.23121 7 1PY 0.33641 -0.07308 -0.28169 -0.00788 0.03038 8 1PZ 0.00815 0.26871 -0.01329 0.06574 0.00304 9 3 H 1S 0.19575 0.07653 0.16562 0.05412 -0.10108 10 4 H 1S 0.19575 -0.07614 -0.16580 0.05395 -0.10153 11 5 C 1S 0.06616 0.01048 0.04028 -0.03220 -0.00520 12 1PX 0.09574 0.15581 -0.00809 -0.27813 0.36106 13 1PY 0.39122 -0.03145 0.28841 0.04197 -0.00628 14 1PZ 0.08611 -0.31729 0.03393 -0.38882 -0.24654 15 6 H 1S -0.23248 -0.09866 -0.15562 -0.01548 -0.20820 16 7 H 1S -0.02966 0.24704 -0.01022 0.28971 0.23182 17 8 C 1S 0.01584 0.01632 0.09655 -0.01721 -0.03030 18 1PX 0.04442 -0.01593 0.45966 0.16764 -0.29045 19 1PY -0.32309 0.09552 -0.00633 -0.00899 0.07701 20 1PZ 0.03139 0.35523 -0.04762 0.24005 0.11582 21 9 H 1S 0.04705 0.25468 -0.09852 0.13921 0.15195 22 10 H 1S -0.05393 -0.12885 -0.21937 -0.23960 0.13630 23 11 C 1S 0.06612 -0.01035 -0.04034 -0.03219 -0.00516 24 1PX -0.09586 0.15556 -0.00811 0.27814 -0.36105 25 1PY 0.39086 0.03228 -0.28891 0.04196 -0.00566 26 1PZ -0.08546 -0.31748 0.03383 0.38886 0.24659 27 12 H 1S -0.23246 0.09811 0.15595 -0.01557 -0.20852 28 13 H 1S -0.02914 -0.24710 0.01008 0.28974 0.23189 29 14 C 1S 0.01577 -0.01628 -0.09655 -0.01724 -0.03034 30 1PX -0.04404 -0.01612 0.45972 -0.16750 0.29061 31 1PY -0.32287 -0.09621 0.00648 -0.00914 0.07624 32 1PZ -0.03230 0.35516 -0.04752 -0.24009 -0.11589 33 15 H 1S 0.04777 -0.25458 0.09845 0.13927 0.15208 34 16 H 1S -0.05399 0.12874 0.21942 -0.23956 0.13624 16 17 18 19 20 O O V V V Eigenvalues -- -0.40130 -0.34560 0.05574 0.15170 0.15378 1 1 C 1S 0.00559 0.00019 0.00083 -0.09781 0.01367 2 1PX 0.02648 0.03986 0.04909 -0.10096 0.11314 3 1PY -0.33268 0.00761 -0.00013 0.27048 -0.02695 4 1PZ 0.03193 0.62641 0.68991 0.03725 0.00033 5 2 C 1S -0.00562 -0.00022 0.00089 -0.09778 -0.01315 6 1PX 0.02690 0.03995 -0.04914 0.10155 0.11263 7 1PY 0.33271 -0.00761 -0.00014 0.27049 0.02549 8 1PZ 0.03195 0.62640 -0.68991 -0.03725 0.00047 9 3 H 1S -0.24177 0.00387 0.00202 -0.15901 -0.07843 10 4 H 1S 0.24165 -0.00389 0.00199 -0.15867 0.07922 11 5 C 1S 0.01652 0.00368 -0.02053 0.11120 0.05643 12 1PX -0.00482 -0.04027 0.01797 -0.12983 0.54909 13 1PY 0.33760 0.03778 -0.03029 0.30773 -0.19320 14 1PZ -0.04222 0.04006 -0.01116 0.08395 0.09596 15 6 H 1S -0.24262 -0.00099 -0.00175 0.14631 0.07972 16 7 H 1S 0.03876 -0.04046 0.00443 0.00865 0.00188 17 8 C 1S -0.00214 0.00038 0.00800 -0.01844 0.11415 18 1PX -0.00747 -0.01553 0.00962 -0.01614 0.23301 19 1PY -0.38135 0.00601 -0.01533 0.47112 -0.17753 20 1PZ 0.03456 -0.21404 0.01016 0.06401 -0.06429 21 9 H 1S 0.06519 -0.18921 0.11214 0.00760 0.03373 22 10 H 1S -0.04330 0.13326 -0.08202 -0.01041 0.13901 23 11 C 1S -0.01653 -0.00367 -0.02052 0.11111 -0.05692 24 1PX -0.00543 -0.04034 -0.01798 0.13244 0.54862 25 1PY -0.33760 -0.03777 -0.03028 0.30876 0.19163 26 1PZ -0.04158 0.04006 0.01116 -0.08373 0.09634 27 12 H 1S 0.24225 0.00097 -0.00175 0.14590 -0.08036 28 13 H 1S -0.03822 0.04047 0.00443 0.00878 -0.00192 29 14 C 1S 0.00207 -0.00039 0.00801 -0.01901 -0.11419 30 1PX -0.00691 -0.01545 -0.00964 0.01751 0.23319 31 1PY 0.38152 -0.00600 -0.01530 0.47219 0.17519 32 1PZ 0.03427 -0.21403 -0.01016 -0.06436 -0.06405 33 15 H 1S -0.06489 0.18921 0.11213 0.00742 -0.03382 34 16 H 1S 0.04339 -0.13323 -0.08202 -0.01103 -0.13892 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17364 0.18257 0.20904 0.21339 1 1 C 1S 0.17010 0.16478 -0.10550 -0.05460 0.03587 2 1PX 0.17917 0.12894 -0.29042 0.17630 0.01792 3 1PY -0.22435 -0.28772 0.15658 0.03083 -0.01966 4 1PZ -0.02113 0.02395 0.00927 -0.03850 -0.08697 5 2 C 1S -0.17055 0.16422 0.10568 0.05454 0.03598 6 1PX 0.17962 -0.12834 -0.29062 0.17631 -0.01735 7 1PY 0.22513 -0.28694 -0.15673 -0.03080 -0.01977 8 1PZ -0.02116 -0.02399 0.00928 -0.03874 0.08686 9 3 H 1S -0.05049 0.05791 0.13514 -0.07801 -0.02201 10 4 H 1S 0.05024 0.05816 -0.13514 0.07799 -0.02170 11 5 C 1S 0.20429 0.12872 0.19103 -0.10858 0.02793 12 1PX 0.07791 -0.12109 0.18690 -0.21461 0.07793 13 1PY 0.25410 0.23957 0.08571 -0.21069 0.07322 14 1PZ 0.23608 0.11068 0.29500 0.10320 -0.15219 15 6 H 1S 0.03359 0.01100 -0.09423 -0.23222 0.12339 16 7 H 1S 0.11197 0.03994 0.18315 0.22360 -0.18729 17 8 C 1S -0.01136 -0.25467 -0.14219 0.01943 -0.01419 18 1PX 0.04379 -0.40692 -0.26222 0.17447 -0.15876 19 1PY 0.43516 -0.04308 -0.12529 -0.04994 0.01445 20 1PZ 0.08164 0.14247 0.14934 0.26797 -0.38529 21 9 H 1S -0.00848 -0.10240 -0.16314 -0.22893 0.33415 22 10 H 1S 0.07347 -0.06484 0.00768 0.29046 -0.34259 23 11 C 1S -0.20451 0.12848 -0.19080 0.10861 0.02830 24 1PX 0.07756 0.12090 0.18706 -0.21416 -0.07844 25 1PY -0.25451 0.23899 -0.08547 0.21045 0.07384 26 1PZ 0.23633 -0.11048 0.29484 0.10264 0.15254 27 12 H 1S -0.03349 0.01089 0.09420 0.23158 0.12396 28 13 H 1S -0.11211 0.03986 -0.18311 -0.22300 -0.18801 29 14 C 1S 0.01194 -0.25479 0.14189 -0.01941 -0.01437 30 1PX 0.04260 0.40724 -0.26167 0.17401 0.15914 31 1PY -0.43480 -0.04455 0.12549 0.04986 0.01450 32 1PZ 0.08189 -0.14240 0.14911 0.26700 0.38608 33 15 H 1S 0.00870 -0.10256 0.16300 0.22808 0.33489 34 16 H 1S -0.07328 -0.06489 -0.00778 -0.28953 -0.34328 26 27 28 29 30 V V V V V Eigenvalues -- 0.21870 0.22411 0.22837 0.23395 0.23762 1 1 C 1S -0.14914 -0.04686 -0.43905 -0.23773 -0.07833 2 1PX -0.10296 -0.01353 0.26868 -0.19599 0.32193 3 1PY -0.15981 0.02615 -0.01144 -0.16086 0.32299 4 1PZ 0.02457 -0.02547 -0.01028 -0.01102 -0.01671 5 2 C 1S -0.14903 0.04743 0.43921 -0.23747 0.07791 6 1PX 0.10286 -0.01397 0.26856 0.19617 0.32220 7 1PY -0.16006 -0.02569 0.01141 -0.16106 -0.32320 8 1PZ -0.02466 -0.02538 -0.01024 0.01098 -0.01682 9 3 H 1S 0.28723 0.02314 0.20982 0.36660 -0.32560 10 4 H 1S 0.28728 -0.02410 -0.21003 0.36659 0.32613 11 5 C 1S -0.12872 0.01863 0.05142 0.03228 -0.14494 12 1PX 0.14931 0.07331 -0.01639 -0.13670 0.03999 13 1PY 0.21212 0.23681 0.08467 -0.07570 0.14665 14 1PZ -0.18883 -0.25248 0.02667 0.23827 0.06337 15 6 H 1S 0.37434 0.27071 0.00205 -0.19454 0.19149 16 7 H 1S -0.12406 -0.26813 -0.01054 0.19531 0.14769 17 8 C 1S -0.12642 -0.04575 -0.28328 -0.06873 0.03495 18 1PX 0.11476 0.02559 0.01737 0.02594 -0.19967 19 1PY -0.02101 -0.04422 -0.01999 0.15810 -0.03630 20 1PZ 0.08191 0.31909 -0.08058 -0.14729 -0.01489 21 9 H 1S 0.03730 -0.25101 0.25744 0.18230 -0.06424 22 10 H 1S 0.21583 0.23374 0.16127 -0.03313 -0.16152 23 11 C 1S -0.12864 -0.01836 -0.05141 0.03176 0.14515 24 1PX -0.14917 0.07356 -0.01655 0.13675 0.03992 25 1PY 0.21158 -0.23735 -0.08457 -0.07582 -0.14681 26 1PZ 0.18824 -0.25301 0.02692 -0.23844 0.06358 27 12 H 1S 0.37366 -0.27159 -0.00186 -0.19434 -0.19166 28 13 H 1S -0.12353 0.26852 0.01031 0.19582 -0.14794 29 14 C 1S -0.12626 0.04599 0.28335 -0.06842 -0.03403 30 1PX -0.11466 0.02591 0.01748 -0.02594 -0.19921 31 1PY -0.02075 0.04412 0.01987 0.15802 0.03659 32 1PZ -0.08091 0.31933 -0.08065 0.14730 -0.01527 33 15 H 1S 0.03811 0.25096 -0.25757 0.18212 0.06330 34 16 H 1S 0.21507 -0.23427 -0.16134 -0.03330 0.16085 31 32 33 34 V V V V Eigenvalues -- 0.23943 0.24170 0.24413 0.24682 1 1 C 1S -0.14753 -0.06227 0.04969 -0.23649 2 1PX -0.14526 -0.09673 0.04328 0.23016 3 1PY -0.02981 -0.23132 0.03630 -0.20100 4 1PZ 0.02341 0.01040 -0.02339 -0.01837 5 2 C 1S -0.14780 0.06206 0.05039 0.23632 6 1PX 0.14423 -0.09650 -0.04285 0.23038 7 1PY -0.02890 0.23113 0.03717 0.20081 8 1PZ -0.02338 0.01038 0.02338 -0.01844 9 3 H 1S 0.18976 0.24421 -0.07356 0.18789 10 4 H 1S 0.18880 -0.24387 -0.07441 -0.18764 11 5 C 1S -0.00635 -0.38423 -0.36202 0.11654 12 1PX 0.05940 0.00707 0.12273 0.05371 13 1PY -0.01831 0.10900 0.09249 -0.10933 14 1PZ -0.08642 0.07662 0.25038 -0.03924 15 6 H 1S 0.04488 0.29707 0.25519 -0.10326 16 7 H 1S -0.05728 0.31176 0.41680 -0.10870 17 8 C 1S 0.37871 0.10723 0.07070 0.30940 18 1PX -0.18780 0.06586 -0.03359 -0.17658 19 1PY 0.04373 -0.05288 -0.08505 0.02573 20 1PZ 0.09205 -0.01173 -0.09181 0.05263 21 9 H 1S -0.34379 -0.04457 -0.00565 -0.25743 22 10 H 1S -0.30941 -0.03043 -0.10627 -0.25758 23 11 C 1S -0.00621 0.38524 -0.36116 -0.11588 24 1PX -0.05953 0.00756 -0.12255 0.05393 25 1PY -0.01809 -0.10932 0.09244 0.10913 26 1PZ 0.08630 0.07691 -0.25009 -0.03865 27 12 H 1S 0.04494 -0.29807 0.25462 0.10286 28 13 H 1S -0.05726 -0.31258 0.41598 0.10783 29 14 C 1S 0.37877 -0.10789 0.06980 -0.30938 30 1PX 0.18852 0.06554 0.03327 -0.17663 31 1PY 0.04364 0.05317 -0.08496 -0.02549 32 1PZ -0.09188 -0.01175 0.09183 0.05232 33 15 H 1S -0.34386 0.04511 -0.00503 0.25723 34 16 H 1S -0.31000 0.03106 -0.10559 0.25777 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10973 2 1PX 0.04117 0.99959 3 1PY 0.04517 0.03501 1.02896 4 1PZ -0.00069 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0.00188 0.00796 -0.00044 0.00234 17 8 C 1S -0.21618 -0.37391 0.01538 0.04600 -0.02031 18 1PX -0.15626 -0.38504 0.02508 0.05111 -0.01855 19 1PY -0.34607 -0.46638 0.02610 0.06768 -0.02247 20 1PZ 0.03045 0.04555 0.14617 -0.00575 0.00531 21 9 H 1S 0.00175 0.00215 0.04106 -0.00385 0.00897 22 10 H 1S -0.00459 0.00487 -0.02946 -0.00800 -0.00879 23 11 C 1S -0.00738 0.01466 -0.01526 0.03288 0.00915 24 1PX -0.02202 -0.01606 -0.01365 0.03023 -0.00195 25 1PY -0.01601 0.00096 -0.01869 0.05194 0.00383 26 1PZ 0.00227 -0.01016 0.00683 -0.01595 -0.00498 27 12 H 1S 0.00075 -0.00545 0.00489 -0.01101 0.00894 28 13 H 1S 0.00332 -0.00145 0.00953 0.00234 -0.00044 29 14 C 1S -0.00822 0.00950 0.00394 -0.02031 0.04600 30 1PX 0.02025 0.00431 -0.01091 0.01854 -0.05109 31 1PY -0.02485 0.01303 -0.00426 -0.02249 0.06770 32 1PZ -0.00461 0.00015 -0.07086 -0.00530 0.00574 33 15 H 1S 0.02784 0.00024 0.10740 0.00897 -0.00385 34 16 H 1S 0.03368 0.00073 -0.08188 -0.00878 -0.00800 11 12 13 14 15 11 5 C 1S 1.08547 12 1PX 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0.00093 0.01381 33 15 H 1S -0.00160 -0.00446 0.00535 0.00144 0.00231 34 16 H 1S 0.03354 0.05797 -0.00133 0.01728 -0.01136 16 17 18 19 20 16 7 H 1S 0.86757 17 8 C 1S 0.00029 1.08175 18 1PX -0.00098 -0.04521 1.05372 19 1PY 0.00636 -0.00927 -0.00679 0.98992 20 1PZ 0.00803 0.01067 0.02101 -0.01997 1.13079 21 9 H 1S 0.06111 0.50234 -0.25413 -0.10159 0.79623 22 10 H 1S -0.01286 0.50836 -0.66905 0.08192 -0.50387 23 11 C 1S 0.00275 -0.00372 -0.00569 0.00298 -0.00951 24 1PX 0.00586 0.00562 0.01583 -0.01827 0.00456 25 1PY 0.00614 -0.00608 0.00741 0.01372 0.01156 26 1PZ 0.00808 -0.01208 0.00723 0.00462 0.00093 27 12 H 1S -0.00654 0.03533 0.03326 -0.05111 -0.01381 28 13 H 1S 0.06391 -0.00900 -0.00385 0.01293 0.00687 29 14 C 1S -0.00900 -0.01993 -0.02069 -0.00820 0.00413 30 1PX 0.00386 0.02069 0.02057 0.00834 -0.00450 31 1PY 0.01293 -0.00821 -0.00836 -0.02742 -0.00058 32 1PZ -0.00686 -0.00413 -0.00450 0.00058 0.00468 33 15 H 1S 0.01036 0.00074 0.00045 0.00324 -0.00864 34 16 H 1S 0.00578 0.00648 0.00512 -0.00096 0.00317 21 22 23 24 25 21 9 H 1S 0.86095 22 10 H 1S 0.02186 0.86747 23 11 C 1S -0.00160 0.03355 1.08549 24 1PX 0.00446 -0.05798 0.01505 1.00751 25 1PY 0.00535 -0.00130 -0.03554 -0.03965 1.03961 26 1PZ -0.00144 -0.01729 0.02746 -0.02910 0.03515 27 12 H 1S 0.00231 -0.01137 0.51240 0.41642 -0.68750 28 13 H 1S 0.01036 0.00578 0.50636 -0.07835 0.00668 29 14 C 1S 0.00074 0.00648 0.20019 0.21030 0.36595 30 1PX -0.00045 -0.00512 -0.24396 -0.13431 -0.36032 31 1PY 0.00324 -0.00095 -0.34580 -0.33480 -0.45909 32 1PZ 0.00864 -0.00317 0.11778 0.12109 0.18527 33 15 H 1S -0.01257 0.01107 0.00227 -0.00767 -0.00111 34 16 H 1S 0.01107 -0.00073 -0.00942 0.00299 -0.00846 26 27 28 29 30 26 1PZ 1.11264 27 12 H 1S -0.25562 0.87796 28 13 H 1S 0.84304 0.01557 0.86757 29 14 C 1S -0.12913 -0.01011 0.00029 1.08177 30 1PX 0.12676 0.01048 0.00098 0.04521 1.05372 31 1PY 0.19226 0.00311 0.00636 -0.00930 0.00676 32 1PZ 0.00731 -0.00169 -0.00802 -0.01065 0.02099 33 15 H 1S 0.00846 -0.01440 0.06110 0.50233 0.25415 34 16 H 1S 0.00447 0.00504 -0.01285 0.50841 0.66900 31 32 33 34 31 1PY 0.98991 32 1PZ 0.01996 1.13078 33 15 H 1S -0.10171 -0.79622 0.86095 34 16 H 1S 0.08157 0.50394 0.02184 0.86747 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10973 2 1PX 0.00000 0.99959 3 1PY 0.00000 0.00000 1.02896 4 1PZ 0.00000 0.00000 0.00000 1.01836 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10973 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.99957 7 1PY 0.00000 1.02899 8 1PZ 0.00000 0.00000 1.01836 9 3 H 1S 0.00000 0.00000 0.00000 0.86798 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86798 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.08547 12 1PX 0.00000 1.00756 13 1PY 0.00000 0.00000 1.03958 14 1PZ 0.00000 0.00000 0.00000 1.11266 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.87796 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86757 17 8 C 1S 0.00000 1.08175 18 1PX 0.00000 0.00000 1.05372 19 1PY 0.00000 0.00000 0.00000 0.98992 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13079 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86095 22 10 H 1S 0.00000 0.86747 23 11 C 1S 0.00000 0.00000 1.08549 24 1PX 0.00000 0.00000 0.00000 1.00751 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03961 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11264 27 12 H 1S 0.00000 0.87796 28 13 H 1S 0.00000 0.00000 0.86757 29 14 C 1S 0.00000 0.00000 0.00000 1.08177 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05372 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.98991 32 1PZ 0.00000 1.13078 33 15 H 1S 0.00000 0.00000 0.86095 34 16 H 1S 0.00000 0.00000 0.00000 0.86747 Gross orbital populations: 1 1 1 C 1S 1.10973 2 1PX 0.99959 3 1PY 1.02896 4 1PZ 1.01836 5 2 C 1S 1.10973 6 1PX 0.99957 7 1PY 1.02899 8 1PZ 1.01836 9 3 H 1S 0.86798 10 4 H 1S 0.86798 11 5 C 1S 1.08547 12 1PX 1.00756 13 1PY 1.03958 14 1PZ 1.11266 15 6 H 1S 0.87796 16 7 H 1S 0.86757 17 8 C 1S 1.08175 18 1PX 1.05372 19 1PY 0.98992 20 1PZ 1.13079 21 9 H 1S 0.86095 22 10 H 1S 0.86747 23 11 C 1S 1.08549 24 1PX 1.00751 25 1PY 1.03961 26 1PZ 1.11264 27 12 H 1S 0.87796 28 13 H 1S 0.86757 29 14 C 1S 1.08177 30 1PX 1.05372 31 1PY 0.98991 32 1PZ 1.13078 33 15 H 1S 0.86095 34 16 H 1S 0.86747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156641 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156646 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867976 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867976 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.245267 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877965 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867574 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256164 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860951 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867466 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245255 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877964 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867566 0.000000 0.000000 0.000000 14 C 0.000000 4.256173 0.000000 0.000000 15 H 0.000000 0.000000 0.860951 0.000000 16 H 0.000000 0.000000 0.000000 0.867467 Mulliken charges: 1 1 C -0.156641 2 C -0.156646 3 H 0.132024 4 H 0.132024 5 C -0.245267 6 H 0.122035 7 H 0.132426 8 C -0.256164 9 H 0.139049 10 H 0.132534 11 C -0.245255 12 H 0.122036 13 H 0.132434 14 C -0.256173 15 H 0.139049 16 H 0.132533 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024617 2 C -0.024621 5 C 0.009195 8 C 0.015418 11 C 0.009215 14 C 0.015410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.3720 Z= 0.0001 Tot= 0.3720 N-N= 1.464388483699D+02 E-N=-2.509527314449D+02 KE=-2.116767390900D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074150 -1.102591 2 O -0.949931 -0.977664 3 O -0.943744 -0.961606 4 O -0.789584 -0.800032 5 O -0.765555 -0.783378 6 O -0.643623 -0.666722 7 O -0.613934 -0.609330 8 O -0.552686 -0.577884 9 O -0.528759 -0.535100 10 O -0.508138 -0.473796 11 O -0.486572 -0.479548 12 O -0.478253 -0.493961 13 O -0.472660 -0.473757 14 O -0.418404 -0.440163 15 O -0.411936 -0.427301 16 O -0.401304 -0.410093 17 O -0.345596 -0.370910 18 V 0.055744 -0.251848 19 V 0.151705 -0.185180 20 V 0.153780 -0.180241 21 V 0.169449 -0.180528 22 V 0.173641 -0.189204 23 V 0.182566 -0.194482 24 V 0.209036 -0.223875 25 V 0.213388 -0.229232 26 V 0.218702 -0.234936 27 V 0.224107 -0.217979 28 V 0.228373 -0.225489 29 V 0.233951 -0.211885 30 V 0.237620 -0.187423 31 V 0.239428 -0.235685 32 V 0.241701 -0.235164 33 V 0.244126 -0.229695 34 V 0.246824 -0.202473 Total kinetic energy from orbitals=-2.116767390900D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RPM6|ZDO|C6H10|ZX2015|19-Nov-2017| 0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine po p=full||Title Card Required||0,1|C,-0.6179491025,-1.8939098579,0.03994 90647|C,0.7116743743,-1.9081797293,-0.099065143|H,-1.1778931307,-0.961 4961605,0.0832715755|H,1.287363851,-0.9881173112,-0.1822771038|C,0.738 3112984,-4.4012921101,0.3087085643|H,1.2673143462,-5.3260232077,0.0162 925033|H,0.6964309272,-4.4033396766,1.4149720244|C,1.5212274822,-3.169 7488851,-0.1740563352|H,1.8479351861,-3.319085656,-1.2248050991|H,2.44 96846039,-3.0607418241,0.4205043893|C,-0.6868349517,-4.4015183695,-0.2 604411911|H,-1.2313066038,-5.3036563361,0.0713281137|H,-0.6452838584,- 4.4515842027,-1.3656347759|C,-1.4487586153,-3.1372274068,0.1685994124| H,-1.7776010206,-3.2357767842,1.224694791|H,-2.3753318661,-3.038279442 1,-0.4305577207||Version=EM64W-G09RevD.01|State=1-A|HF=-0.006185|RMSD= 4.655e-009|RMSF=1.914e-005|Dipole=-0.0011538,-0.146307,0.0030941|PG=C0 1 [X(C6H10)]||@ A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 7 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 21:07:36 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_3_product_PM6_jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6179491025,-1.8939098579,0.0399490647 C,0,0.7116743743,-1.9081797293,-0.099065143 H,0,-1.1778931307,-0.9614961605,0.0832715755 H,0,1.287363851,-0.9881173112,-0.1822771038 C,0,0.7383112984,-4.4012921101,0.3087085643 H,0,1.2673143462,-5.3260232077,0.0162925033 H,0,0.6964309272,-4.4033396766,1.4149720244 C,0,1.5212274822,-3.1697488851,-0.1740563352 H,0,1.8479351861,-3.319085656,-1.2248050991 H,0,2.4496846039,-3.0607418241,0.4205043893 C,0,-0.6868349517,-4.4015183695,-0.2604411911 H,0,-1.2313066038,-5.3036563361,0.0713281137 H,0,-0.6452838584,-4.4515842027,-1.3656347759 C,0,-1.4487586153,-3.1372274068,0.1685994124 H,0,-1.7776010206,-3.2357767842,1.224694791 H,0,-2.3753318661,-3.0382794421,-0.4305577207 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3369 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0885 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.5009 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0885 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.5009 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1048 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.1071 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.5371 calculate D2E/DX2 analytically ! ! R9 R(5,11) 1.5346 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.1105 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.1079 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1047 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1071 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5372 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1105 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1078 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.6606 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 123.4073 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 114.9257 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 121.662 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.4087 calculate D2E/DX2 analytically ! ! A6 A(4,2,8) 114.9227 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 106.3238 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 110.0976 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 110.2673 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 109.5481 calculate D2E/DX2 analytically ! ! A11 A(7,5,11) 109.6018 calculate D2E/DX2 analytically ! ! A12 A(8,5,11) 110.8947 calculate D2E/DX2 analytically ! ! A13 A(2,8,5) 112.522 calculate D2E/DX2 analytically ! ! A14 A(2,8,9) 108.6035 calculate D2E/DX2 analytically ! ! A15 A(2,8,10) 110.0303 calculate D2E/DX2 analytically ! ! A16 A(5,8,9) 109.8337 calculate D2E/DX2 analytically ! ! A17 A(5,8,10) 109.7022 calculate D2E/DX2 analytically ! ! A18 A(9,8,10) 105.9309 calculate D2E/DX2 analytically ! ! A19 A(5,11,12) 110.2704 calculate D2E/DX2 analytically ! ! A20 A(5,11,13) 109.5963 calculate D2E/DX2 analytically ! ! A21 A(5,11,14) 110.8957 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 106.3422 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 110.0922 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 109.537 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 112.5212 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 108.5996 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 110.0371 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.8292 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.6979 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.938 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.48 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -179.5027 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,4) -179.5152 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,8) 1.4621 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,11) -15.8971 calculate D2E/DX2 analytically ! ! D6 D(2,1,14,15) 105.9059 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,16) -138.5549 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,11) 165.0085 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,15) -73.1885 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,16) 42.3507 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,5) -15.9098 calculate D2E/DX2 analytically ! ! D12 D(1,2,8,9) 105.902 calculate D2E/DX2 analytically ! ! D13 D(1,2,8,10) -138.5688 calculate D2E/DX2 analytically ! ! D14 D(4,2,8,5) 165.0074 calculate D2E/DX2 analytically ! ! D15 D(4,2,8,9) -73.1807 calculate D2E/DX2 analytically ! ! D16 D(4,2,8,10) 42.3485 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,2) 166.4918 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,9) 45.3809 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,10) -70.6649 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,2) -76.9239 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,9) 161.9651 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,10) 45.9194 calculate D2E/DX2 analytically ! ! D23 D(11,5,8,2) 44.1811 calculate D2E/DX2 analytically ! ! D24 D(11,5,8,9) -76.9299 calculate D2E/DX2 analytically ! ! D25 D(11,5,8,10) 167.0243 calculate D2E/DX2 analytically ! ! D26 D(6,5,11,12) 56.3143 calculate D2E/DX2 analytically ! ! D27 D(6,5,11,13) -60.4213 calculate D2E/DX2 analytically ! ! D28 D(6,5,11,14) 178.5222 calculate D2E/DX2 analytically ! ! D29 D(7,5,11,12) -60.4005 calculate D2E/DX2 analytically ! ! D30 D(7,5,11,13) -177.1361 calculate D2E/DX2 analytically ! ! D31 D(7,5,11,14) 61.8074 calculate D2E/DX2 analytically ! ! D32 D(8,5,11,12) 178.5263 calculate D2E/DX2 analytically ! ! D33 D(8,5,11,13) 61.7906 calculate D2E/DX2 analytically ! ! D34 D(8,5,11,14) -59.2659 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,1) 44.1685 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,15) -76.9339 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,16) 167.0168 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) 166.4801 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 45.3778 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -70.6716 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) -76.923 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 161.9747 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 45.9253 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 -0.617949 -1.893910 0.039949 2 6 0 0.711674 -1.908180 -0.099065 3 1 0 -1.177893 -0.961496 0.083272 4 1 0 1.287364 -0.988117 -0.182277 5 6 0 0.738311 -4.401292 0.308709 6 1 0 1.267314 -5.326023 0.016293 7 1 0 0.696431 -4.403340 1.414972 8 6 0 1.521227 -3.169749 -0.174056 9 1 0 1.847935 -3.319086 -1.224805 10 1 0 2.449685 -3.060742 0.420504 11 6 0 -0.686835 -4.401518 -0.260441 12 1 0 -1.231307 -5.303656 0.071328 13 1 0 -0.645284 -4.451584 -1.365635 14 6 0 -1.448759 -3.137227 0.168599 15 1 0 -1.777601 -3.235777 1.224695 16 1 0 -2.375332 -3.038279 -0.430558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336947 0.000000 3 H 1.088490 2.121302 0.000000 4 H 2.121335 1.088512 2.479661 0.000000 5 C 2.863327 2.526380 3.943965 3.491746 0.000000 6 H 3.915888 3.464635 5.003261 4.342495 1.104753 7 H 3.148892 2.918624 4.139179 3.816301 1.107058 8 C 2.499928 1.500852 3.496834 2.194146 1.537114 9 H 3.116298 2.132847 4.052768 2.614291 2.180390 10 H 3.304042 2.149193 4.204745 2.451552 2.176780 11 C 2.526476 2.863321 3.491852 3.943967 1.534592 12 H 3.464616 3.915798 4.342505 5.003188 2.179451 13 H 2.918580 3.148720 3.816244 4.138969 2.172623 14 C 1.500878 2.499935 2.194187 3.496878 2.529973 15 H 2.132844 3.116303 2.614354 4.052845 2.920149 16 H 2.149268 3.304031 2.451715 4.204777 3.478375 6 7 8 9 10 6 H 0.000000 7 H 1.770186 0.000000 8 C 2.179501 2.174177 0.000000 9 H 2.430070 3.077335 1.110456 0.000000 10 H 2.587061 2.421866 1.107889 1.770844 0.000000 11 C 2.179447 2.172657 2.529873 2.920054 3.478379 12 H 2.499327 2.516371 3.491449 3.885899 4.324614 13 H 2.516426 3.087766 2.785091 2.741993 3.834523 14 C 3.491572 2.785377 2.989864 3.583691 3.907322 15 H 3.885985 2.742306 3.583732 4.376243 4.306658 16 H 4.324618 3.834722 3.907205 4.306468 4.899551 11 12 13 14 15 11 C 0.000000 12 H 1.104705 0.000000 13 H 1.107107 1.770399 0.000000 14 C 1.537217 2.179486 2.174162 0.000000 15 H 2.180448 2.429983 3.077359 1.110489 0.000000 16 H 2.176782 2.587009 2.421748 1.107844 1.770917 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 0.667325 1.306982 -0.044013 2 6 0 -0.666726 1.307247 0.043938 3 1 0 1.237353 2.233353 -0.085426 4 1 0 -1.236414 2.233849 0.085442 5 6 0 -0.701399 -1.193726 -0.311774 6 1 0 -1.249986 -2.107332 -0.020478 7 1 0 -0.617160 -1.219905 -1.415311 8 6 0 -1.490509 0.054657 0.114329 9 1 0 -1.858663 -0.069227 1.154631 10 1 0 -2.394413 0.158922 -0.517735 11 6 0 0.700814 -1.194097 0.311742 12 1 0 1.249008 -2.107848 0.020340 13 1 0 0.616451 -1.220043 1.415325 14 6 0 1.490604 0.054021 -0.114249 15 1 0 1.858741 -0.070048 -1.154570 16 1 0 2.394425 0.157771 0.517939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7108345 4.5411749 2.5444147 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.261061727816 2.469838290007 -0.083172073983 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.259929101016 2.470339453131 0.083030628202 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 2.338257938985 4.220425372007 -0.161431951154 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -2.336483294305 4.221362742537 0.161461075993 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -1.325451481250 -2.255814341114 -0.589166883618 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -2.362131075573 -3.982281286278 -0.038697173725 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -1.166263843030 -2.305286278376 -2.674550968521 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -2.816654645961 0.103287014516 0.216050237187 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -3.512364432664 -0.130819860003 2.181935807895 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.524784746557 0.300318522181 -0.978377691496 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 1.324346844219 -2.256516299414 0.589107634049 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 2.360282625442 -3.983256093289 0.038436721269 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 1.164922721122 -2.305546810741 2.674577352648 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.816834147804 0.102084602417 -0.215898703928 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 3.512511064092 -0.132371767134 -2.181821826974 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 4.524808092814 0.298143141846 0.978763626613 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4388483699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zx2015\Desktop\3rd yr Computational Lab\Excise 1\excise1_3_product_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618502961819E-02 A.U. after 2 cycles NFock= 1 Conv=0.53D-09 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.21D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.44D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.21D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07415 -0.94993 -0.94374 -0.78958 -0.76555 Alpha occ. eigenvalues -- -0.64362 -0.61393 -0.55269 -0.52876 -0.50814 Alpha occ. eigenvalues -- -0.48657 -0.47825 -0.47266 -0.41840 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15378 0.16945 0.17364 Alpha virt. eigenvalues -- 0.18257 0.20904 0.21339 0.21870 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23943 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07415 -0.94993 -0.94374 -0.78958 -0.76555 1 1 C 1S 0.33878 0.20535 0.45352 -0.18051 -0.25645 2 1PX -0.06333 0.16353 -0.13827 0.22756 -0.18881 3 1PY -0.09556 -0.08122 0.05788 -0.17474 -0.01218 4 1PZ 0.00421 -0.00982 0.00671 -0.01881 0.04215 5 2 C 1S 0.33881 -0.20475 0.45376 -0.18039 0.25652 6 1PX 0.06326 0.16376 0.13810 -0.22771 -0.18870 7 1PY -0.09561 0.08121 0.05773 -0.17463 0.01234 8 1PZ -0.00419 -0.00984 -0.00669 0.01885 0.04216 9 3 H 1S 0.10640 0.10349 0.19798 -0.09732 -0.18345 10 4 H 1S 0.10641 -0.10324 0.19810 -0.09723 0.18348 11 5 C 1S 0.37253 -0.22661 -0.36337 -0.20711 -0.36612 12 1PX 0.04601 0.15024 -0.06404 -0.15554 0.16493 13 1PY 0.07603 -0.07421 0.06421 0.15990 0.05107 14 1PZ 0.04216 -0.00836 -0.02663 0.00501 0.11782 15 6 H 1S 0.13761 -0.11158 -0.18047 -0.12504 -0.22120 16 7 H 1S 0.15402 -0.08955 -0.15305 -0.10286 -0.22753 17 8 C 1S 0.35180 -0.47035 0.01466 0.37328 0.06222 18 1PX 0.09825 0.01250 0.01796 -0.14532 -0.01411 19 1PY -0.01021 -0.00201 0.18625 0.02910 0.26161 20 1PZ -0.01704 0.01384 0.01429 0.02720 0.08782 21 9 H 1S 0.13934 -0.20672 -0.00135 0.20600 0.06210 22 10 H 1S 0.12830 -0.22264 0.00421 0.22801 0.01972 23 11 C 1S 0.37248 0.22627 -0.36361 -0.20692 0.36626 24 1PX -0.04601 0.15033 0.06390 0.15569 0.16480 25 1PY 0.07604 0.07420 0.06408 0.15979 -0.05123 26 1PZ -0.04215 -0.00833 0.02665 -0.00491 0.11780 27 12 H 1S 0.13759 0.11142 -0.18060 -0.12493 0.22129 28 13 H 1S 0.15401 0.08941 -0.15313 -0.10270 0.22757 29 14 C 1S 0.35170 0.47042 0.01412 0.37328 -0.06242 30 1PX -0.09825 0.01245 -0.01790 0.14532 -0.01432 31 1PY -0.01016 0.00221 0.18623 0.02890 -0.26162 32 1PZ 0.01703 0.01382 -0.01430 -0.02713 0.08782 33 15 H 1S 0.13930 0.20673 -0.00159 0.20596 -0.06220 34 16 H 1S 0.12827 0.22267 0.00394 0.22802 -0.01984 6 7 8 9 10 O O O O O Eigenvalues -- -0.64362 -0.61393 -0.55269 -0.52876 -0.50814 1 1 C 1S 0.25448 0.01574 -0.14197 0.00066 -0.00385 2 1PX 0.17411 0.18393 -0.06970 0.06698 -0.46451 3 1PY 0.09998 0.36179 -0.11017 -0.01739 0.04215 4 1PZ 0.06530 -0.01101 0.15678 -0.08698 0.01303 5 2 C 1S -0.25450 0.01567 0.14196 0.00076 -0.00383 6 1PX 0.17412 -0.18374 -0.06962 -0.06703 0.46451 7 1PY -0.10007 0.36184 0.11032 -0.01722 0.04201 8 1PZ 0.06530 0.01105 0.15674 0.08708 -0.01307 9 3 H 1S 0.23655 0.27348 -0.17098 0.01761 -0.16164 10 4 H 1S -0.23658 0.27342 0.17103 0.01777 -0.16160 11 5 C 1S -0.13329 0.01377 0.12672 -0.00846 -0.04557 12 1PX -0.06058 -0.12896 -0.14899 0.20591 -0.30955 13 1PY 0.05486 -0.26606 -0.16432 -0.14209 -0.02810 14 1PZ 0.29154 -0.03622 0.23906 0.26215 0.05562 15 6 H 1S -0.02324 0.19004 0.25642 0.05766 0.11950 16 7 H 1S -0.25374 0.03060 -0.11167 -0.17179 -0.07836 17 8 C 1S 0.16410 0.00406 -0.11727 0.00849 0.02498 18 1PX -0.11784 -0.31397 0.20602 0.04376 -0.11095 19 1PY -0.16406 -0.00009 -0.06495 0.06050 -0.30175 20 1PZ 0.19087 0.01232 0.25310 0.44369 0.10616 21 9 H 1S 0.22968 0.08189 0.06677 0.28332 0.13619 22 10 H 1S 0.05864 0.16964 -0.28150 -0.20110 0.01228 23 11 C 1S 0.13332 0.01383 -0.12671 -0.00855 -0.04558 24 1PX -0.06068 0.12885 -0.14891 -0.20605 0.30953 25 1PY -0.05476 -0.26611 0.16447 -0.14185 -0.02826 26 1PZ 0.29147 0.03622 0.23922 -0.26207 -0.05561 27 12 H 1S 0.02318 0.19006 -0.25652 0.05749 0.11951 28 13 H 1S 0.25371 0.03059 0.11181 -0.17178 -0.07838 29 14 C 1S -0.16413 0.00402 0.11726 0.00859 0.02498 30 1PX -0.11786 0.31387 0.20610 -0.04363 0.11084 31 1PY 0.16406 -0.00023 0.06479 0.06057 -0.30178 32 1PZ 0.19079 -0.01222 0.25336 -0.44357 -0.10612 33 15 H 1S -0.22966 0.08180 -0.06692 0.28331 0.13618 34 16 H 1S -0.05872 0.16959 0.28164 -0.20099 0.01232 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47825 -0.47266 -0.41840 -0.41194 1 1 C 1S -0.07108 0.03470 -0.04210 0.00523 -0.02503 2 1PX 0.04397 0.03538 -0.00524 0.11942 -0.23124 3 1PY 0.33653 0.07377 0.28135 -0.00768 0.03110 4 1PZ -0.00880 0.26869 -0.01329 -0.06569 -0.00324 5 2 C 1S -0.07096 -0.03488 0.04218 0.00525 -0.02502 6 1PX -0.04392 0.03530 -0.00537 -0.11943 0.23121 7 1PY 0.33641 -0.07308 -0.28169 -0.00788 0.03038 8 1PZ 0.00815 0.26871 -0.01329 0.06574 0.00304 9 3 H 1S 0.19575 0.07653 0.16562 0.05412 -0.10108 10 4 H 1S 0.19575 -0.07614 -0.16580 0.05395 -0.10153 11 5 C 1S 0.06616 0.01048 0.04028 -0.03220 -0.00520 12 1PX 0.09574 0.15581 -0.00809 -0.27813 0.36106 13 1PY 0.39122 -0.03145 0.28841 0.04197 -0.00628 14 1PZ 0.08611 -0.31729 0.03393 -0.38882 -0.24654 15 6 H 1S -0.23248 -0.09866 -0.15562 -0.01548 -0.20820 16 7 H 1S -0.02966 0.24704 -0.01022 0.28971 0.23182 17 8 C 1S 0.01584 0.01632 0.09655 -0.01721 -0.03030 18 1PX 0.04442 -0.01593 0.45966 0.16764 -0.29045 19 1PY -0.32309 0.09552 -0.00633 -0.00899 0.07701 20 1PZ 0.03139 0.35523 -0.04762 0.24005 0.11582 21 9 H 1S 0.04705 0.25468 -0.09852 0.13921 0.15195 22 10 H 1S -0.05393 -0.12885 -0.21937 -0.23960 0.13630 23 11 C 1S 0.06612 -0.01035 -0.04034 -0.03219 -0.00516 24 1PX -0.09586 0.15556 -0.00811 0.27814 -0.36105 25 1PY 0.39086 0.03228 -0.28891 0.04196 -0.00566 26 1PZ -0.08546 -0.31747 0.03383 0.38886 0.24659 27 12 H 1S -0.23246 0.09811 0.15595 -0.01557 -0.20852 28 13 H 1S -0.02914 -0.24710 0.01008 0.28974 0.23189 29 14 C 1S 0.01577 -0.01628 -0.09655 -0.01724 -0.03034 30 1PX -0.04404 -0.01612 0.45972 -0.16750 0.29061 31 1PY -0.32287 -0.09621 0.00648 -0.00914 0.07624 32 1PZ -0.03230 0.35516 -0.04752 -0.24009 -0.11589 33 15 H 1S 0.04777 -0.25458 0.09845 0.13927 0.15208 34 16 H 1S -0.05399 0.12874 0.21942 -0.23956 0.13624 16 17 18 19 20 O O V V V Eigenvalues -- -0.40130 -0.34560 0.05574 0.15170 0.15378 1 1 C 1S 0.00559 0.00019 0.00083 -0.09781 0.01367 2 1PX 0.02648 0.03986 0.04909 -0.10096 0.11314 3 1PY -0.33268 0.00761 -0.00013 0.27048 -0.02695 4 1PZ 0.03193 0.62641 0.68991 0.03725 0.00033 5 2 C 1S -0.00562 -0.00022 0.00089 -0.09778 -0.01315 6 1PX 0.02690 0.03995 -0.04914 0.10155 0.11263 7 1PY 0.33271 -0.00761 -0.00014 0.27049 0.02549 8 1PZ 0.03195 0.62640 -0.68991 -0.03725 0.00047 9 3 H 1S -0.24177 0.00387 0.00202 -0.15901 -0.07843 10 4 H 1S 0.24165 -0.00389 0.00199 -0.15867 0.07922 11 5 C 1S 0.01652 0.00368 -0.02053 0.11120 0.05643 12 1PX -0.00482 -0.04027 0.01797 -0.12983 0.54909 13 1PY 0.33760 0.03778 -0.03029 0.30773 -0.19320 14 1PZ -0.04222 0.04006 -0.01116 0.08395 0.09596 15 6 H 1S -0.24262 -0.00099 -0.00175 0.14631 0.07972 16 7 H 1S 0.03876 -0.04046 0.00443 0.00865 0.00188 17 8 C 1S -0.00214 0.00038 0.00800 -0.01844 0.11415 18 1PX -0.00747 -0.01553 0.00962 -0.01614 0.23301 19 1PY -0.38135 0.00601 -0.01533 0.47112 -0.17753 20 1PZ 0.03456 -0.21404 0.01016 0.06401 -0.06429 21 9 H 1S 0.06519 -0.18921 0.11214 0.00760 0.03373 22 10 H 1S -0.04330 0.13326 -0.08202 -0.01041 0.13901 23 11 C 1S -0.01653 -0.00367 -0.02052 0.11111 -0.05692 24 1PX -0.00543 -0.04034 -0.01798 0.13244 0.54862 25 1PY -0.33760 -0.03777 -0.03028 0.30876 0.19163 26 1PZ -0.04158 0.04006 0.01116 -0.08373 0.09634 27 12 H 1S 0.24225 0.00097 -0.00175 0.14590 -0.08036 28 13 H 1S -0.03822 0.04047 0.00443 0.00878 -0.00192 29 14 C 1S 0.00207 -0.00039 0.00801 -0.01901 -0.11419 30 1PX -0.00691 -0.01545 -0.00964 0.01751 0.23319 31 1PY 0.38152 -0.00600 -0.01530 0.47219 0.17519 32 1PZ 0.03427 -0.21403 -0.01016 -0.06436 -0.06405 33 15 H 1S -0.06489 0.18921 0.11213 0.00742 -0.03382 34 16 H 1S 0.04339 -0.13323 -0.08202 -0.01103 -0.13892 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17364 0.18257 0.20904 0.21339 1 1 C 1S 0.17010 0.16478 -0.10550 -0.05460 0.03587 2 1PX 0.17917 0.12894 -0.29042 0.17630 0.01792 3 1PY -0.22435 -0.28772 0.15658 0.03083 -0.01966 4 1PZ -0.02113 0.02395 0.00927 -0.03850 -0.08697 5 2 C 1S -0.17055 0.16422 0.10568 0.05454 0.03598 6 1PX 0.17962 -0.12834 -0.29062 0.17631 -0.01735 7 1PY 0.22513 -0.28694 -0.15673 -0.03080 -0.01977 8 1PZ -0.02116 -0.02399 0.00928 -0.03874 0.08686 9 3 H 1S -0.05049 0.05791 0.13514 -0.07801 -0.02201 10 4 H 1S 0.05024 0.05816 -0.13514 0.07799 -0.02170 11 5 C 1S 0.20429 0.12872 0.19103 -0.10858 0.02793 12 1PX 0.07791 -0.12109 0.18690 -0.21461 0.07793 13 1PY 0.25410 0.23957 0.08571 -0.21069 0.07322 14 1PZ 0.23608 0.11068 0.29500 0.10320 -0.15219 15 6 H 1S 0.03359 0.01100 -0.09423 -0.23222 0.12339 16 7 H 1S 0.11197 0.03994 0.18315 0.22360 -0.18729 17 8 C 1S -0.01136 -0.25467 -0.14219 0.01943 -0.01419 18 1PX 0.04379 -0.40692 -0.26222 0.17447 -0.15876 19 1PY 0.43516 -0.04308 -0.12529 -0.04994 0.01445 20 1PZ 0.08164 0.14247 0.14934 0.26797 -0.38529 21 9 H 1S -0.00848 -0.10240 -0.16314 -0.22893 0.33415 22 10 H 1S 0.07347 -0.06484 0.00768 0.29046 -0.34259 23 11 C 1S -0.20451 0.12848 -0.19080 0.10861 0.02830 24 1PX 0.07756 0.12090 0.18706 -0.21416 -0.07844 25 1PY -0.25451 0.23899 -0.08547 0.21045 0.07384 26 1PZ 0.23633 -0.11048 0.29484 0.10264 0.15254 27 12 H 1S -0.03349 0.01089 0.09420 0.23158 0.12396 28 13 H 1S -0.11211 0.03986 -0.18311 -0.22300 -0.18801 29 14 C 1S 0.01194 -0.25479 0.14189 -0.01941 -0.01437 30 1PX 0.04260 0.40725 -0.26167 0.17401 0.15914 31 1PY -0.43480 -0.04455 0.12549 0.04986 0.01450 32 1PZ 0.08189 -0.14240 0.14911 0.26700 0.38608 33 15 H 1S 0.00870 -0.10256 0.16300 0.22808 0.33489 34 16 H 1S -0.07328 -0.06489 -0.00778 -0.28953 -0.34328 26 27 28 29 30 V V V V V Eigenvalues -- 0.21870 0.22411 0.22837 0.23395 0.23762 1 1 C 1S -0.14914 -0.04686 -0.43905 -0.23773 -0.07833 2 1PX -0.10296 -0.01353 0.26868 -0.19599 0.32193 3 1PY -0.15981 0.02615 -0.01144 -0.16086 0.32299 4 1PZ 0.02457 -0.02547 -0.01028 -0.01102 -0.01671 5 2 C 1S -0.14903 0.04743 0.43921 -0.23747 0.07791 6 1PX 0.10286 -0.01397 0.26856 0.19617 0.32220 7 1PY -0.16006 -0.02569 0.01141 -0.16106 -0.32320 8 1PZ -0.02466 -0.02538 -0.01024 0.01098 -0.01682 9 3 H 1S 0.28723 0.02314 0.20982 0.36660 -0.32560 10 4 H 1S 0.28728 -0.02410 -0.21003 0.36659 0.32613 11 5 C 1S -0.12872 0.01863 0.05142 0.03228 -0.14494 12 1PX 0.14931 0.07331 -0.01639 -0.13670 0.03999 13 1PY 0.21212 0.23681 0.08467 -0.07570 0.14665 14 1PZ -0.18883 -0.25248 0.02667 0.23827 0.06337 15 6 H 1S 0.37434 0.27071 0.00205 -0.19454 0.19149 16 7 H 1S -0.12406 -0.26813 -0.01054 0.19531 0.14769 17 8 C 1S -0.12642 -0.04575 -0.28328 -0.06873 0.03495 18 1PX 0.11476 0.02559 0.01737 0.02594 -0.19967 19 1PY -0.02101 -0.04422 -0.01999 0.15810 -0.03630 20 1PZ 0.08191 0.31909 -0.08058 -0.14729 -0.01489 21 9 H 1S 0.03730 -0.25101 0.25744 0.18230 -0.06424 22 10 H 1S 0.21583 0.23374 0.16127 -0.03313 -0.16152 23 11 C 1S -0.12864 -0.01836 -0.05141 0.03176 0.14515 24 1PX -0.14917 0.07356 -0.01655 0.13675 0.03992 25 1PY 0.21158 -0.23735 -0.08457 -0.07582 -0.14681 26 1PZ 0.18824 -0.25301 0.02692 -0.23844 0.06358 27 12 H 1S 0.37366 -0.27159 -0.00186 -0.19434 -0.19166 28 13 H 1S -0.12353 0.26852 0.01031 0.19582 -0.14794 29 14 C 1S -0.12626 0.04599 0.28335 -0.06842 -0.03403 30 1PX -0.11466 0.02591 0.01748 -0.02594 -0.19921 31 1PY -0.02075 0.04412 0.01987 0.15802 0.03659 32 1PZ -0.08091 0.31933 -0.08065 0.14730 -0.01527 33 15 H 1S 0.03811 0.25096 -0.25757 0.18212 0.06330 34 16 H 1S 0.21507 -0.23427 -0.16134 -0.03330 0.16085 31 32 33 34 V V V V Eigenvalues -- 0.23943 0.24170 0.24413 0.24682 1 1 C 1S -0.14753 -0.06227 0.04969 -0.23649 2 1PX -0.14526 -0.09673 0.04328 0.23016 3 1PY -0.02981 -0.23132 0.03630 -0.20100 4 1PZ 0.02341 0.01040 -0.02339 -0.01837 5 2 C 1S -0.14780 0.06206 0.05039 0.23632 6 1PX 0.14423 -0.09650 -0.04285 0.23038 7 1PY -0.02890 0.23113 0.03717 0.20081 8 1PZ -0.02338 0.01038 0.02338 -0.01844 9 3 H 1S 0.18976 0.24421 -0.07356 0.18789 10 4 H 1S 0.18880 -0.24387 -0.07441 -0.18764 11 5 C 1S -0.00635 -0.38423 -0.36202 0.11654 12 1PX 0.05940 0.00707 0.12273 0.05371 13 1PY -0.01831 0.10900 0.09249 -0.10933 14 1PZ -0.08642 0.07662 0.25038 -0.03924 15 6 H 1S 0.04488 0.29707 0.25519 -0.10326 16 7 H 1S -0.05728 0.31176 0.41680 -0.10870 17 8 C 1S 0.37871 0.10723 0.07070 0.30940 18 1PX -0.18780 0.06586 -0.03359 -0.17658 19 1PY 0.04373 -0.05288 -0.08505 0.02573 20 1PZ 0.09205 -0.01173 -0.09181 0.05263 21 9 H 1S -0.34379 -0.04457 -0.00565 -0.25743 22 10 H 1S -0.30941 -0.03043 -0.10627 -0.25758 23 11 C 1S -0.00621 0.38524 -0.36116 -0.11588 24 1PX -0.05953 0.00756 -0.12255 0.05393 25 1PY -0.01809 -0.10932 0.09244 0.10913 26 1PZ 0.08630 0.07691 -0.25009 -0.03865 27 12 H 1S 0.04494 -0.29807 0.25462 0.10286 28 13 H 1S -0.05726 -0.31258 0.41598 0.10783 29 14 C 1S 0.37877 -0.10789 0.06980 -0.30938 30 1PX 0.18852 0.06554 0.03327 -0.17663 31 1PY 0.04364 0.05317 -0.08496 -0.02549 32 1PZ -0.09188 -0.01175 0.09183 0.05232 33 15 H 1S -0.34386 0.04511 -0.00503 0.25723 34 16 H 1S -0.31000 0.03106 -0.10559 0.25777 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10973 2 1PX 0.04117 0.99959 3 1PY 0.04517 0.03501 1.02896 4 1PZ -0.00069 -0.00119 -0.00288 1.01836 5 2 C 1S 0.32665 -0.50996 -0.02042 0.03230 1.10973 6 1PX 0.50995 -0.59495 -0.00827 0.10641 -0.04115 7 1PY -0.02062 0.00856 0.13180 -0.00153 0.04520 8 1PZ -0.03235 0.10637 0.00151 0.96762 0.00068 9 3 H 1S 0.56868 0.41800 0.68292 -0.03007 -0.01953 10 4 H 1S -0.01954 0.01720 0.00672 -0.00172 0.56867 11 5 C 1S -0.02270 0.00739 0.01466 0.01526 -0.00004 12 1PX -0.00674 -0.02200 0.01607 -0.01365 -0.00662 13 1PY -0.01596 0.01602 0.00095 0.01870 -0.00627 14 1PZ -0.01129 0.00227 0.01016 0.00683 0.00627 15 6 H 1S 0.00967 -0.00075 -0.00545 -0.00489 0.03627 16 7 H 1S 0.00057 -0.00332 -0.00145 -0.00953 -0.00160 17 8 C 1S 0.00064 0.00822 0.00950 -0.00393 0.23079 18 1PX -0.00968 0.02026 -0.00431 -0.01092 0.28247 19 1PY -0.00126 0.02485 0.01302 0.00427 0.39310 20 1PZ -0.00111 -0.00460 -0.00015 -0.07087 -0.03087 21 9 H 1S 0.01571 -0.02783 0.00025 -0.10741 -0.00016 22 10 H 1S 0.02907 -0.03369 0.00075 0.08188 -0.00583 23 11 C 1S -0.00004 0.00431 0.00578 0.00311 -0.02271 24 1PX 0.00661 0.01039 0.01066 -0.00757 0.00673 25 1PY -0.00628 -0.01221 0.01737 0.00773 -0.01597 26 1PZ -0.00627 -0.00396 -0.00013 -0.00845 0.01129 27 12 H 1S 0.03626 0.02944 -0.04841 0.00418 0.00967 28 13 H 1S -0.00159 -0.00377 0.00188 -0.00795 0.00057 29 14 C 1S 0.23079 0.21603 -0.37400 -0.01534 0.00064 30 1PX -0.28229 -0.15595 0.38491 0.02503 0.00967 31 1PY 0.39322 0.34596 -0.46669 -0.02607 -0.00127 32 1PZ 0.03083 0.03040 -0.04551 0.14617 0.00111 33 15 H 1S -0.00015 -0.00174 0.00214 -0.04106 0.01570 34 16 H 1S -0.00584 0.00458 0.00487 0.02946 0.02907 6 7 8 9 10 6 1PX 0.99957 7 1PY -0.03499 1.02899 8 1PZ -0.00118 0.00287 1.01836 9 3 H 1S -0.01719 0.00673 0.00173 0.86798 10 4 H 1S -0.41773 0.68309 0.03010 -0.01713 0.86798 11 5 C 1S -0.00430 0.00579 -0.00311 0.00915 0.03288 12 1PX 0.01039 -0.01065 -0.00757 0.00195 -0.03020 13 1PY 0.01221 0.01736 -0.00773 0.00383 0.05195 14 1PZ -0.00396 0.00013 -0.00845 0.00498 0.01595 15 6 H 1S -0.02947 -0.04841 -0.00417 0.00894 -0.01101 16 7 H 1S 0.00378 0.00188 0.00796 -0.00044 0.00234 17 8 C 1S -0.21618 -0.37391 0.01538 0.04600 -0.02031 18 1PX -0.15626 -0.38504 0.02508 0.05111 -0.01855 19 1PY -0.34607 -0.46638 0.02610 0.06768 -0.02247 20 1PZ 0.03045 0.04555 0.14617 -0.00575 0.00531 21 9 H 1S 0.00175 0.00215 0.04106 -0.00385 0.00897 22 10 H 1S -0.00459 0.00487 -0.02946 -0.00800 -0.00879 23 11 C 1S -0.00738 0.01466 -0.01526 0.03288 0.00915 24 1PX -0.02202 -0.01606 -0.01365 0.03023 -0.00195 25 1PY -0.01601 0.00096 -0.01869 0.05194 0.00383 26 1PZ 0.00227 -0.01016 0.00683 -0.01595 -0.00498 27 12 H 1S 0.00075 -0.00545 0.00489 -0.01101 0.00894 28 13 H 1S 0.00332 -0.00145 0.00953 0.00234 -0.00044 29 14 C 1S -0.00822 0.00950 0.00394 -0.02031 0.04600 30 1PX 0.02025 0.00431 -0.01091 0.01854 -0.05109 31 1PY -0.02485 0.01303 -0.00426 -0.02249 0.06770 32 1PZ -0.00461 0.00015 -0.07086 -0.00530 0.00574 33 15 H 1S 0.02784 0.00024 0.10740 0.00897 -0.00385 34 16 H 1S 0.03368 0.00073 -0.08188 -0.00878 -0.00800 11 12 13 14 15 11 5 C 1S 1.08547 12 1PX -0.01505 1.00756 13 1PY -0.03551 0.03967 1.03958 14 1PZ -0.02745 -0.02912 -0.03517 1.11266 15 6 H 1S 0.51235 -0.41672 -0.68735 0.25562 0.87796 16 7 H 1S 0.50636 0.07831 0.00660 -0.84304 0.01562 17 8 C 1S 0.20024 -0.21015 0.36606 0.12916 -0.01011 18 1PX 0.24380 -0.13394 0.36011 0.12667 -0.01047 19 1PY -0.34596 0.33464 -0.45936 -0.19235 0.00312 20 1PZ -0.11784 0.12103 -0.18538 0.00730 0.00169 21 9 H 1S 0.00227 0.00767 -0.00112 -0.00846 -0.01441 22 10 H 1S -0.00942 -0.00299 -0.00845 -0.00447 0.00503 23 11 C 1S 0.20061 0.40148 0.01655 0.18171 -0.00980 24 1PX -0.40147 -0.60120 -0.00790 -0.31573 0.00537 25 1PY 0.01676 0.00827 0.08802 0.00264 -0.00665 26 1PZ -0.18173 -0.31576 -0.00248 -0.06723 0.00637 27 12 H 1S -0.00980 -0.00538 -0.00664 -0.00638 -0.00373 28 13 H 1S 0.00275 -0.00586 0.00614 -0.00808 -0.00655 29 14 C 1S -0.00371 -0.00563 -0.00608 0.01208 0.03533 30 1PX 0.00569 0.01583 -0.00740 0.00722 -0.03329 31 1PY 0.00298 0.01827 0.01372 -0.00463 -0.05111 32 1PZ 0.00950 0.00455 -0.01156 0.00093 0.01381 33 15 H 1S -0.00160 -0.00446 0.00535 0.00144 0.00231 34 16 H 1S 0.03354 0.05797 -0.00133 0.01728 -0.01136 16 17 18 19 20 16 7 H 1S 0.86757 17 8 C 1S 0.00029 1.08175 18 1PX -0.00098 -0.04521 1.05372 19 1PY 0.00636 -0.00927 -0.00679 0.98992 20 1PZ 0.00803 0.01067 0.02101 -0.01997 1.13079 21 9 H 1S 0.06111 0.50234 -0.25413 -0.10159 0.79623 22 10 H 1S -0.01286 0.50836 -0.66905 0.08192 -0.50387 23 11 C 1S 0.00275 -0.00372 -0.00569 0.00298 -0.00951 24 1PX 0.00586 0.00562 0.01583 -0.01827 0.00456 25 1PY 0.00614 -0.00608 0.00741 0.01372 0.01156 26 1PZ 0.00808 -0.01208 0.00723 0.00462 0.00093 27 12 H 1S -0.00654 0.03533 0.03326 -0.05111 -0.01381 28 13 H 1S 0.06391 -0.00900 -0.00385 0.01293 0.00687 29 14 C 1S -0.00900 -0.01993 -0.02069 -0.00820 0.00413 30 1PX 0.00386 0.02069 0.02057 0.00834 -0.00450 31 1PY 0.01293 -0.00821 -0.00836 -0.02742 -0.00058 32 1PZ -0.00686 -0.00413 -0.00450 0.00058 0.00468 33 15 H 1S 0.01036 0.00074 0.00045 0.00324 -0.00864 34 16 H 1S 0.00578 0.00648 0.00512 -0.00096 0.00317 21 22 23 24 25 21 9 H 1S 0.86095 22 10 H 1S 0.02186 0.86747 23 11 C 1S -0.00160 0.03355 1.08549 24 1PX 0.00446 -0.05798 0.01505 1.00751 25 1PY 0.00535 -0.00130 -0.03554 -0.03965 1.03961 26 1PZ -0.00144 -0.01729 0.02746 -0.02910 0.03515 27 12 H 1S 0.00231 -0.01137 0.51240 0.41642 -0.68750 28 13 H 1S 0.01036 0.00578 0.50636 -0.07835 0.00668 29 14 C 1S 0.00074 0.00648 0.20019 0.21030 0.36595 30 1PX -0.00045 -0.00512 -0.24396 -0.13431 -0.36032 31 1PY 0.00324 -0.00095 -0.34580 -0.33480 -0.45909 32 1PZ 0.00864 -0.00317 0.11778 0.12109 0.18527 33 15 H 1S -0.01257 0.01107 0.00227 -0.00767 -0.00111 34 16 H 1S 0.01107 -0.00073 -0.00942 0.00299 -0.00846 26 27 28 29 30 26 1PZ 1.11264 27 12 H 1S -0.25562 0.87796 28 13 H 1S 0.84304 0.01557 0.86757 29 14 C 1S -0.12913 -0.01011 0.00029 1.08177 30 1PX 0.12676 0.01048 0.00098 0.04521 1.05372 31 1PY 0.19226 0.00311 0.00636 -0.00930 0.00676 32 1PZ 0.00731 -0.00169 -0.00802 -0.01065 0.02099 33 15 H 1S 0.00846 -0.01440 0.06110 0.50233 0.25415 34 16 H 1S 0.00447 0.00504 -0.01285 0.50841 0.66900 31 32 33 34 31 1PY 0.98991 32 1PZ 0.01996 1.13078 33 15 H 1S -0.10171 -0.79622 0.86095 34 16 H 1S 0.08157 0.50394 0.02184 0.86747 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10973 2 1PX 0.00000 0.99959 3 1PY 0.00000 0.00000 1.02896 4 1PZ 0.00000 0.00000 0.00000 1.01836 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10973 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 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0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86757 17 8 C 1S 0.00000 1.08175 18 1PX 0.00000 0.00000 1.05372 19 1PY 0.00000 0.00000 0.00000 0.98992 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13079 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86095 22 10 H 1S 0.00000 0.86747 23 11 C 1S 0.00000 0.00000 1.08549 24 1PX 0.00000 0.00000 0.00000 1.00751 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03961 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11264 27 12 H 1S 0.00000 0.87796 28 13 H 1S 0.00000 0.00000 0.86757 29 14 C 1S 0.00000 0.00000 0.00000 1.08177 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05372 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.98991 32 1PZ 0.00000 1.13078 33 15 H 1S 0.00000 0.00000 0.86095 34 16 H 1S 0.00000 0.00000 0.00000 0.86747 Gross orbital populations: 1 1 1 C 1S 1.10973 2 1PX 0.99959 3 1PY 1.02896 4 1PZ 1.01836 5 2 C 1S 1.10973 6 1PX 0.99957 7 1PY 1.02899 8 1PZ 1.01836 9 3 H 1S 0.86798 10 4 H 1S 0.86798 11 5 C 1S 1.08547 12 1PX 1.00756 13 1PY 1.03958 14 1PZ 1.11266 15 6 H 1S 0.87796 16 7 H 1S 0.86757 17 8 C 1S 1.08175 18 1PX 1.05372 19 1PY 0.98992 20 1PZ 1.13079 21 9 H 1S 0.86095 22 10 H 1S 0.86747 23 11 C 1S 1.08549 24 1PX 1.00751 25 1PY 1.03961 26 1PZ 1.11264 27 12 H 1S 0.87796 28 13 H 1S 0.86757 29 14 C 1S 1.08177 30 1PX 1.05372 31 1PY 0.98991 32 1PZ 1.13078 33 15 H 1S 0.86095 34 16 H 1S 0.86747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156641 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156646 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867976 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867976 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.245267 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877965 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867574 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256164 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860951 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867466 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245255 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877964 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867566 0.000000 0.000000 0.000000 14 C 0.000000 4.256173 0.000000 0.000000 15 H 0.000000 0.000000 0.860951 0.000000 16 H 0.000000 0.000000 0.000000 0.867467 Mulliken charges: 1 1 C -0.156641 2 C -0.156646 3 H 0.132024 4 H 0.132024 5 C -0.245267 6 H 0.122035 7 H 0.132426 8 C -0.256164 9 H 0.139049 10 H 0.132534 11 C -0.245255 12 H 0.122036 13 H 0.132434 14 C -0.256173 15 H 0.139049 16 H 0.132533 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024617 2 C -0.024621 5 C 0.009195 8 C 0.015418 11 C 0.009215 14 C 0.015410 APT charges: 1 1 C -0.129116 2 C -0.129107 3 H 0.139656 4 H 0.139654 5 C -0.217298 6 H 0.113937 7 H 0.117530 8 C -0.292134 9 H 0.132879 10 H 0.134520 11 C -0.217261 12 H 0.113935 13 H 0.117523 14 C -0.292136 15 H 0.132871 16 H 0.134519 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010540 2 C 0.010547 5 C 0.014169 8 C -0.024735 11 C 0.014197 14 C -0.024746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.3720 Z= 0.0001 Tot= 0.3720 N-N= 1.464388483699D+02 E-N=-2.509527314396D+02 KE=-2.116767391019D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074150 -1.102591 2 O -0.949931 -0.977664 3 O -0.943744 -0.961606 4 O -0.789584 -0.800032 5 O -0.765555 -0.783378 6 O -0.643623 -0.666722 7 O -0.613934 -0.609330 8 O -0.552686 -0.577884 9 O -0.528759 -0.535100 10 O -0.508138 -0.473796 11 O -0.486572 -0.479548 12 O -0.478253 -0.493961 13 O -0.472660 -0.473757 14 O -0.418404 -0.440163 15 O -0.411936 -0.427301 16 O -0.401304 -0.410093 17 O -0.345596 -0.370910 18 V 0.055744 -0.251848 19 V 0.151705 -0.185180 20 V 0.153780 -0.180241 21 V 0.169449 -0.180528 22 V 0.173641 -0.189204 23 V 0.182566 -0.194482 24 V 0.209036 -0.223875 25 V 0.213388 -0.229232 26 V 0.218702 -0.234936 27 V 0.224107 -0.217979 28 V 0.228373 -0.225489 29 V 0.233951 -0.211885 30 V 0.237620 -0.187423 31 V 0.239428 -0.235685 32 V 0.241701 -0.235164 33 V 0.244126 -0.229695 34 V 0.246824 -0.202473 Total kinetic energy from orbitals=-2.116767391019D+01 Exact polarizability: 59.569 -0.003 39.691 -2.195 0.001 28.853 Approx polarizability: 42.264 -0.002 26.400 -1.784 0.001 20.190 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 --- -2.3628 -0.1330 -0.0134 0.0202 2.1214 3.4210 Low frequencies --- 119.1514 243.3303 343.2210 Diagonal vibrational polarizability: 3.6288106 1.9672132 6.5596619 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 -- 119.1513 243.3303 343.2210 Red. masses -- 1.7419 1.7366 1.8428 Frc consts -- 0.0146 0.0606 0.1279 IR Inten -- 0.8573 0.2420 0.0137 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.09 0.00 0.02 0.06 0.01 0.02 0.18 2 6 0.02 0.00 0.09 0.00 0.02 -0.06 -0.01 0.02 -0.18 3 1 0.03 0.00 0.26 0.00 0.03 0.13 0.05 0.01 0.43 4 1 0.03 0.00 0.26 0.00 0.03 -0.13 -0.05 0.01 -0.43 5 6 0.01 -0.04 0.06 -0.06 -0.05 0.13 0.01 -0.01 -0.02 6 1 0.01 0.00 0.19 -0.04 0.03 0.44 -0.01 -0.01 -0.05 7 1 0.02 -0.21 0.06 -0.25 -0.32 0.12 0.01 0.03 -0.02 8 6 -0.02 0.01 -0.14 -0.01 0.04 -0.05 0.05 -0.01 0.04 9 1 -0.30 0.02 -0.24 -0.12 0.15 -0.08 0.35 0.07 0.17 10 1 0.15 0.05 -0.38 0.05 0.01 -0.16 -0.13 -0.12 0.29 11 6 0.01 0.04 0.06 0.06 -0.05 -0.13 -0.01 -0.01 0.02 12 1 0.01 0.00 0.19 0.04 0.03 -0.44 0.01 -0.01 0.05 13 1 0.02 0.21 0.06 0.25 -0.32 -0.12 -0.01 0.03 0.02 14 6 -0.02 -0.01 -0.14 0.01 0.04 0.05 -0.05 -0.01 -0.04 15 1 -0.30 -0.02 -0.24 0.12 0.15 0.08 -0.35 0.07 -0.17 16 1 0.15 -0.05 -0.38 -0.05 0.01 0.16 0.13 -0.12 -0.29 4 5 6 A A A Frequencies -- 469.4319 480.1022 672.1798 Red. masses -- 2.7740 4.2427 1.7006 Frc consts -- 0.3602 0.5762 0.4527 IR Inten -- 7.2819 0.2502 43.5201 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.10 -0.01 -0.01 0.19 -0.08 -0.09 -0.12 0.00 2 6 -0.11 0.10 -0.01 0.01 0.19 0.08 -0.09 0.12 0.00 3 1 -0.03 -0.14 -0.05 0.12 0.09 -0.24 -0.01 -0.14 0.31 4 1 -0.03 0.14 -0.05 -0.12 0.09 0.24 -0.01 0.14 0.31 5 6 0.14 0.16 0.06 0.04 -0.17 -0.05 0.03 -0.01 -0.03 6 1 0.05 0.13 -0.22 -0.13 -0.04 0.01 0.00 0.09 0.27 7 1 0.31 0.38 0.05 0.07 -0.29 -0.04 -0.10 -0.28 -0.01 8 6 -0.05 0.09 -0.01 0.27 0.00 -0.04 0.05 0.05 -0.04 9 1 -0.20 0.09 -0.08 0.32 -0.07 -0.03 0.34 0.01 0.08 10 1 0.04 -0.04 -0.17 0.24 0.02 -0.01 -0.11 -0.07 0.20 11 6 0.14 -0.16 0.06 -0.04 -0.17 0.05 0.03 0.01 -0.03 12 1 0.05 -0.13 -0.22 0.13 -0.04 -0.01 0.00 -0.09 0.27 13 1 0.31 -0.38 0.05 -0.07 -0.29 0.04 -0.10 0.28 -0.01 14 6 -0.05 -0.09 -0.01 -0.27 0.00 0.04 0.05 -0.05 -0.04 15 1 -0.20 -0.09 -0.08 -0.32 -0.07 0.03 0.34 -0.01 0.08 16 1 0.04 0.04 -0.17 -0.24 0.02 0.01 -0.11 0.07 0.20 7 8 9 A A A Frequencies -- 763.9298 806.0936 918.4016 Red. masses -- 1.3111 1.3467 2.3147 Frc consts -- 0.4508 0.5156 1.1503 IR Inten -- 31.2888 6.5280 18.4918 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.07 0.00 0.03 0.02 0.05 0.12 0.01 2 6 0.03 -0.05 -0.07 0.00 0.03 -0.02 0.05 -0.12 0.01 3 1 0.05 0.07 0.57 0.05 0.01 0.24 0.02 0.12 -0.04 4 1 0.05 -0.07 0.57 -0.05 0.01 -0.24 0.02 -0.12 -0.04 5 6 -0.01 0.01 0.05 0.01 -0.04 0.05 0.09 0.13 -0.04 6 1 -0.03 -0.04 -0.17 -0.01 -0.11 -0.25 0.10 0.24 0.44 7 1 0.15 0.16 0.04 0.05 0.29 0.03 -0.17 -0.21 -0.02 8 6 -0.03 -0.02 -0.03 0.04 -0.01 0.09 -0.12 0.02 -0.01 9 1 0.13 0.11 0.05 -0.33 0.10 -0.06 0.01 -0.07 0.03 10 1 -0.13 -0.08 0.11 0.25 -0.03 -0.27 -0.23 0.03 0.17 11 6 -0.01 -0.01 0.05 -0.01 -0.04 -0.06 0.09 -0.13 -0.04 12 1 -0.03 0.04 -0.17 0.01 -0.11 0.25 0.10 -0.24 0.44 13 1 0.15 -0.16 0.04 -0.05 0.29 -0.03 -0.17 0.21 -0.02 14 6 -0.03 0.02 -0.03 -0.04 -0.01 -0.09 -0.12 -0.02 -0.01 15 1 0.13 -0.11 0.05 0.33 0.10 0.06 0.01 0.06 0.03 16 1 -0.13 0.08 0.11 -0.25 -0.03 0.27 -0.23 -0.03 0.17 10 11 12 A A A Frequencies -- 929.1826 942.4402 960.6863 Red. masses -- 1.6658 1.5036 1.9414 Frc consts -- 0.8474 0.7868 1.0557 IR Inten -- 5.9320 4.4391 0.6151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.06 0.02 0.01 0.08 0.00 0.05 -0.11 2 6 0.01 -0.05 0.06 0.02 -0.01 0.08 0.00 0.05 0.11 3 1 0.05 -0.06 0.48 0.00 0.00 -0.34 -0.01 0.09 0.54 4 1 -0.05 -0.06 -0.48 0.00 0.00 -0.34 0.01 0.09 -0.54 5 6 0.07 0.10 -0.03 -0.02 -0.01 0.05 -0.07 -0.10 -0.05 6 1 0.11 0.14 0.29 -0.13 0.01 -0.14 -0.15 -0.05 -0.12 7 1 -0.05 -0.20 -0.02 0.34 -0.02 0.06 0.02 -0.07 -0.02 8 6 0.08 -0.03 0.03 -0.03 0.00 -0.11 -0.09 0.04 -0.01 9 1 -0.05 -0.20 -0.04 0.32 -0.10 0.03 0.02 -0.12 0.01 10 1 0.15 0.03 -0.09 -0.22 0.03 0.22 -0.15 0.23 0.14 11 6 -0.07 0.10 0.03 -0.02 0.01 0.05 0.07 -0.10 0.05 12 1 -0.11 0.14 -0.29 -0.13 -0.01 -0.14 0.15 -0.05 0.12 13 1 0.05 -0.20 0.02 0.34 0.02 0.06 -0.02 -0.07 0.02 14 6 -0.08 -0.03 -0.03 -0.03 0.00 -0.11 0.09 0.04 0.01 15 1 0.05 -0.20 0.04 0.32 0.10 0.03 -0.02 -0.12 -0.01 16 1 -0.15 0.03 0.09 -0.22 -0.03 0.22 0.15 0.23 -0.14 13 14 15 A A A Frequencies -- 995.0185 1027.9031 1071.6398 Red. masses -- 1.9171 2.1219 2.0044 Frc consts -- 1.1183 1.3209 1.3563 IR Inten -- 15.8069 9.1674 0.9056 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.00 -0.04 -0.15 0.03 -0.02 -0.05 -0.11 2 6 0.05 0.08 0.00 0.04 -0.15 -0.03 0.02 -0.05 0.11 3 1 0.32 -0.23 -0.03 -0.24 -0.01 -0.03 -0.01 -0.04 0.21 4 1 0.32 0.23 -0.03 0.24 -0.01 0.03 0.01 -0.04 -0.21 5 6 0.05 -0.10 -0.02 -0.06 -0.02 -0.03 0.02 0.02 0.12 6 1 0.41 -0.30 -0.05 -0.35 0.17 -0.09 0.01 -0.04 -0.13 7 1 -0.04 0.05 -0.02 0.03 0.02 -0.01 0.08 0.28 0.08 8 6 -0.14 0.02 0.02 0.10 0.10 0.01 0.05 0.01 -0.11 9 1 -0.04 0.03 0.03 0.05 0.17 0.01 0.29 0.33 0.06 10 1 -0.15 0.01 0.09 0.13 0.42 -0.02 -0.09 -0.30 0.07 11 6 0.05 0.10 -0.02 0.06 -0.02 0.03 -0.02 0.02 -0.12 12 1 0.41 0.30 -0.05 0.35 0.17 0.09 -0.01 -0.04 0.13 13 1 -0.04 -0.05 -0.02 -0.03 0.02 0.01 -0.08 0.28 -0.08 14 6 -0.14 -0.02 0.02 -0.10 0.10 -0.01 -0.05 0.01 0.11 15 1 -0.04 -0.03 0.03 -0.05 0.17 -0.01 -0.29 0.33 -0.06 16 1 -0.15 -0.01 0.09 -0.13 0.42 0.02 0.09 -0.30 -0.07 16 17 18 A A A Frequencies -- 1108.9376 1122.3038 1156.1772 Red. masses -- 1.1193 1.2305 1.1447 Frc consts -- 0.8110 0.9132 0.9016 IR Inten -- 4.2222 1.7816 0.9629 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.05 0.01 0.00 -0.01 -0.03 0.03 -0.01 2 6 0.00 -0.02 0.05 -0.01 0.00 0.01 -0.03 -0.03 -0.01 3 1 -0.09 0.06 -0.11 -0.14 0.10 0.01 -0.23 0.14 0.02 4 1 -0.09 -0.06 -0.11 0.14 0.10 -0.01 -0.23 -0.14 0.02 5 6 -0.01 0.01 0.00 0.07 -0.02 -0.02 0.00 -0.01 0.03 6 1 0.13 -0.07 0.01 -0.32 0.22 0.03 0.28 -0.16 0.02 7 1 -0.26 0.18 -0.02 0.27 -0.23 0.01 -0.17 0.19 0.01 8 6 0.02 0.01 -0.04 -0.04 0.03 0.05 0.03 0.05 -0.03 9 1 0.08 0.46 0.05 -0.09 0.17 0.04 0.10 -0.05 -0.01 10 1 -0.03 -0.35 -0.02 -0.02 -0.37 -0.04 0.01 0.48 0.07 11 6 -0.01 -0.01 0.00 -0.07 -0.02 0.02 0.00 0.01 0.03 12 1 0.13 0.07 0.01 0.32 0.22 -0.03 0.28 0.16 0.02 13 1 -0.26 -0.18 -0.02 -0.27 -0.24 -0.01 -0.17 -0.19 0.01 14 6 0.02 -0.01 -0.04 0.04 0.03 -0.05 0.03 -0.05 -0.03 15 1 0.08 -0.46 0.05 0.09 0.17 -0.04 0.10 0.05 -0.01 16 1 -0.03 0.35 -0.02 0.02 -0.37 0.04 0.01 -0.48 0.07 19 20 21 A A A Frequencies -- 1168.7979 1184.4890 1193.3117 Red. masses -- 1.2394 1.4373 1.3885 Frc consts -- 0.9975 1.1881 1.1649 IR Inten -- 0.1103 1.4591 0.1892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 0.00 -0.02 -0.02 0.04 0.01 2 6 0.01 -0.02 0.01 0.00 0.00 0.02 -0.02 -0.04 0.01 3 1 -0.34 0.20 0.03 0.32 -0.20 0.00 -0.17 0.11 0.01 4 1 0.34 0.20 -0.03 -0.32 -0.20 0.00 -0.17 -0.11 0.01 5 6 0.05 -0.04 -0.05 -0.08 0.01 -0.10 0.03 -0.06 -0.06 6 1 0.42 -0.23 0.07 -0.03 0.04 0.04 -0.07 0.02 -0.04 7 1 -0.15 -0.04 -0.06 -0.22 -0.04 -0.09 0.36 -0.25 -0.02 8 6 -0.01 0.04 0.02 0.01 -0.03 0.01 -0.02 0.07 0.05 9 1 0.02 0.26 0.04 -0.07 0.49 0.04 -0.04 0.46 0.08 10 1 0.03 -0.01 -0.04 0.01 -0.16 -0.04 0.03 0.17 -0.01 11 6 -0.05 -0.04 0.05 0.08 0.01 0.10 0.03 0.06 -0.06 12 1 -0.42 -0.23 -0.07 0.03 0.04 -0.04 -0.07 -0.02 -0.04 13 1 0.15 -0.04 0.06 0.22 -0.04 0.09 0.36 0.25 -0.02 14 6 0.01 0.05 -0.02 -0.01 -0.03 -0.01 -0.02 -0.07 0.05 15 1 -0.02 0.27 -0.05 0.07 0.49 -0.04 -0.04 -0.46 0.08 16 1 -0.03 -0.01 0.04 -0.01 -0.16 0.04 0.03 -0.17 -0.01 22 23 24 A A A Frequencies -- 1226.0811 1268.1282 1269.6904 Red. masses -- 1.0653 1.0977 1.1219 Frc consts -- 0.9435 1.0401 1.0656 IR Inten -- 0.9940 58.7099 0.0100 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 -0.23 0.15 0.01 -0.03 0.01 0.00 0.06 -0.03 0.00 4 1 0.23 0.15 -0.01 -0.03 -0.01 0.00 -0.06 -0.03 0.00 5 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 6 1 -0.18 0.10 -0.02 0.01 -0.03 -0.08 -0.07 0.03 -0.07 7 1 -0.43 0.20 -0.06 -0.01 -0.06 0.00 -0.11 -0.03 0.00 8 6 0.02 0.00 -0.01 0.06 0.01 -0.02 -0.07 0.00 0.02 9 1 -0.03 -0.23 -0.06 -0.46 0.03 -0.18 0.45 -0.04 0.18 10 1 -0.01 -0.31 -0.03 -0.26 -0.04 0.42 0.25 0.04 -0.40 11 6 0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 0.18 0.10 0.02 0.01 0.03 -0.08 0.07 0.03 0.07 13 1 0.43 0.20 0.06 -0.01 0.06 0.00 0.11 -0.03 0.00 14 6 -0.02 0.00 0.01 0.06 -0.01 -0.02 0.07 0.00 -0.02 15 1 0.03 -0.23 0.06 -0.45 -0.03 -0.18 -0.45 -0.04 -0.18 16 1 0.01 -0.31 0.03 -0.26 0.04 0.41 -0.25 0.04 0.41 25 26 27 A A A Frequencies -- 1283.5654 1288.9613 1293.2171 Red. masses -- 2.0745 1.1009 1.2380 Frc consts -- 2.0137 1.0777 1.2199 IR Inten -- 0.0427 19.3972 8.7805 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 2 6 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 3 1 -0.38 0.26 0.03 -0.02 0.02 0.00 0.02 0.00 0.00 4 1 0.38 0.26 -0.03 0.02 0.02 0.00 0.01 0.00 0.00 5 6 -0.17 0.08 0.00 -0.03 -0.04 -0.04 0.00 -0.08 -0.03 6 1 0.09 -0.10 -0.11 0.04 0.10 0.48 -0.11 0.15 0.41 7 1 0.33 -0.24 0.05 0.27 0.41 -0.01 0.17 0.47 -0.02 8 6 0.03 -0.10 0.00 -0.01 -0.01 0.00 0.01 0.04 0.00 9 1 0.07 0.04 0.04 0.07 -0.02 0.02 -0.06 -0.10 -0.04 10 1 0.10 -0.09 -0.12 0.04 -0.02 -0.07 -0.03 -0.10 0.04 11 6 0.17 0.08 0.00 0.03 -0.04 0.04 0.00 0.08 -0.03 12 1 -0.09 -0.10 0.11 -0.04 0.10 -0.47 -0.11 -0.15 0.42 13 1 -0.33 -0.25 -0.05 -0.27 0.41 0.01 0.17 -0.48 -0.02 14 6 -0.03 -0.10 0.00 0.01 -0.01 0.00 0.01 -0.04 0.00 15 1 -0.07 0.04 -0.04 -0.07 -0.02 -0.02 -0.06 0.10 -0.04 16 1 -0.10 -0.09 0.12 -0.04 -0.02 0.07 -0.03 0.10 0.03 28 29 30 A A A Frequencies -- 1308.1746 1323.8553 1344.8423 Red. masses -- 1.8284 1.2997 1.7429 Frc consts -- 1.8435 1.3420 1.8572 IR Inten -- 11.5890 4.0185 25.1626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.05 -0.04 -0.01 0.00 -0.05 0.00 2 6 -0.01 -0.06 0.00 0.05 0.04 -0.01 0.00 -0.05 0.00 3 1 -0.05 0.06 0.01 -0.35 0.22 0.03 0.21 -0.17 -0.02 4 1 -0.05 -0.06 0.01 -0.35 -0.22 0.03 -0.21 -0.17 0.02 5 6 0.08 -0.08 0.03 -0.05 0.03 -0.01 -0.08 -0.01 -0.01 6 1 -0.28 0.04 -0.34 0.27 -0.15 0.04 0.24 -0.19 -0.06 7 1 -0.37 -0.06 0.00 0.21 -0.11 0.01 0.16 -0.12 0.02 8 6 -0.02 0.14 0.01 -0.01 0.07 0.02 0.02 0.15 0.02 9 1 0.05 -0.26 -0.02 0.00 -0.24 -0.02 0.02 -0.31 -0.03 10 1 -0.01 -0.21 -0.05 0.00 -0.32 -0.06 0.03 -0.39 -0.09 11 6 0.08 0.08 0.03 -0.05 -0.03 -0.01 0.08 -0.01 0.01 12 1 -0.28 -0.04 -0.34 0.27 0.15 0.04 -0.24 -0.19 0.06 13 1 -0.37 0.07 0.00 0.21 0.11 0.01 -0.16 -0.12 -0.02 14 6 -0.02 -0.14 0.01 -0.01 -0.07 0.02 -0.02 0.15 -0.02 15 1 0.05 0.26 -0.02 0.00 0.24 -0.02 -0.02 -0.31 0.03 16 1 -0.01 0.21 -0.05 0.01 0.32 -0.06 -0.03 -0.39 0.09 31 32 33 A A A Frequencies -- 1354.3365 1801.1771 2663.6543 Red. masses -- 2.0030 9.2579 1.0776 Frc consts -- 2.1646 17.6960 4.5046 IR Inten -- 1.0970 0.6450 1.3222 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.14 -0.01 0.60 -0.07 -0.04 0.00 0.00 0.00 2 6 0.09 0.14 -0.01 -0.60 -0.07 0.04 0.00 0.00 0.00 3 1 -0.45 0.24 0.03 0.10 0.23 0.00 0.01 0.01 0.00 4 1 -0.44 -0.24 0.03 -0.10 0.23 0.00 -0.01 0.01 0.00 5 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 6 1 -0.31 0.18 0.00 0.03 -0.02 -0.01 0.14 0.23 -0.06 7 1 -0.18 0.11 -0.01 0.01 0.00 0.00 0.02 -0.02 -0.37 8 6 -0.07 -0.09 0.00 0.06 0.03 0.00 -0.01 0.01 -0.04 9 1 -0.03 0.07 0.01 0.04 0.11 0.07 -0.15 -0.05 0.37 10 1 -0.05 0.13 0.05 0.02 0.19 -0.06 0.29 -0.03 0.18 11 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 12 1 -0.31 -0.18 0.00 -0.03 -0.02 0.01 -0.14 0.23 0.06 13 1 -0.18 -0.11 -0.01 -0.01 0.00 0.00 -0.02 -0.02 0.37 14 6 -0.07 0.09 0.00 -0.06 0.03 0.00 0.01 0.01 0.04 15 1 -0.03 -0.07 0.01 -0.04 0.11 -0.07 0.15 -0.05 -0.38 16 1 -0.05 -0.13 0.05 -0.02 0.19 0.06 -0.29 -0.03 -0.18 34 35 36 A A A Frequencies -- 2665.6068 2677.9998 2686.5444 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5224 4.5900 4.6341 IR Inten -- 26.3935 10.3025 77.9347 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.00 4 1 0.01 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 5 6 0.01 0.01 -0.02 0.01 0.02 -0.04 -0.02 -0.03 0.04 6 1 -0.10 -0.17 0.04 -0.18 -0.30 0.08 0.25 0.42 -0.11 7 1 -0.01 0.01 0.23 -0.02 0.03 0.39 0.01 -0.03 -0.39 8 6 0.01 -0.01 0.05 -0.01 0.01 -0.04 0.01 -0.01 0.02 9 1 0.18 0.06 -0.44 -0.12 -0.04 0.29 0.08 0.02 -0.17 10 1 -0.35 0.03 -0.22 0.28 -0.03 0.18 -0.21 0.02 -0.13 11 6 0.01 -0.01 -0.02 -0.01 0.02 0.04 -0.02 0.03 0.04 12 1 -0.10 0.17 0.04 0.18 -0.30 -0.08 0.25 -0.42 -0.11 13 1 -0.01 -0.01 0.23 0.02 0.03 -0.39 0.02 0.03 -0.39 14 6 0.01 0.01 0.05 0.01 0.01 0.04 0.01 0.01 0.02 15 1 0.18 -0.06 -0.44 0.12 -0.04 -0.29 0.08 -0.02 -0.18 16 1 -0.35 -0.03 -0.21 -0.28 -0.03 -0.18 -0.21 -0.02 -0.13 37 38 39 A A A Frequencies -- 2738.7000 2740.1395 2743.7226 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6288 4.6407 4.6336 IR Inten -- 57.5040 2.5227 25.3571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.04 0.06 0.00 0.06 0.09 0.00 0.01 0.02 0.00 4 1 0.04 -0.06 0.00 -0.06 0.09 0.00 -0.01 0.03 0.00 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 -0.02 6 1 -0.05 -0.09 0.03 0.02 0.04 -0.01 0.26 0.44 -0.14 7 1 0.00 0.00 -0.05 0.00 0.00 -0.01 -0.04 0.00 0.45 8 6 0.04 0.00 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 9 1 -0.15 -0.06 0.44 0.15 0.06 -0.45 -0.01 0.00 0.04 10 1 -0.41 0.05 -0.30 0.41 -0.05 0.30 0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 0.02 12 1 -0.05 0.09 0.03 -0.02 0.03 0.01 -0.27 0.44 0.15 13 1 0.00 0.00 -0.04 0.00 0.00 0.01 0.04 0.00 -0.46 14 6 0.04 0.00 -0.01 0.04 0.00 -0.01 0.00 0.00 0.00 15 1 -0.15 0.06 0.44 -0.15 0.06 0.44 0.01 0.00 -0.04 16 1 -0.41 -0.05 -0.30 -0.41 -0.05 -0.30 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 2745.8130 2747.7116 2759.5832 Red. masses -- 1.0664 1.0550 1.0771 Frc consts -- 4.7371 4.6932 4.8327 IR Inten -- 83.5650 25.4669 48.9043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 0.04 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 3 1 0.36 0.57 -0.03 -0.11 -0.17 0.01 0.37 0.59 -0.03 4 1 0.36 -0.57 -0.03 -0.11 0.17 0.01 -0.37 0.59 0.03 5 6 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 0.00 0.00 0.00 6 1 0.07 0.12 -0.04 0.21 0.35 -0.12 -0.01 -0.02 0.01 7 1 -0.01 0.00 0.16 -0.04 0.01 0.51 0.00 0.00 -0.02 8 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 -0.01 0.10 -0.02 -0.01 0.06 10 1 0.04 0.00 0.03 -0.05 0.00 -0.04 -0.08 0.01 -0.05 11 6 -0.01 0.01 -0.01 -0.02 0.02 -0.03 0.00 0.00 0.00 12 1 0.07 -0.11 -0.04 0.21 -0.35 -0.12 0.01 -0.02 -0.01 13 1 -0.01 0.00 0.16 -0.04 -0.01 0.50 0.00 0.00 0.02 14 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 15 1 0.00 0.00 0.00 -0.04 0.01 0.10 0.02 -0.01 -0.06 16 1 0.04 0.00 0.03 -0.05 0.00 -0.04 0.08 0.01 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 383.10435 397.41724 709.29523 X 1.00000 -0.00015 -0.00246 Y 0.00015 1.00000 0.00001 Z 0.00246 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22608 0.21794 0.12211 Rotational constants (GHZ): 4.71083 4.54117 2.54441 Zero-point vibrational energy 356536.4 (Joules/Mol) 85.21425 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.43 350.10 493.82 675.41 690.76 (Kelvin) 967.12 1099.12 1159.79 1321.37 1336.88 1355.96 1382.21 1431.61 1478.92 1541.85 1595.51 1614.74 1663.48 1681.64 1704.21 1716.91 1764.06 1824.55 1826.80 1846.76 1854.53 1860.65 1882.17 1904.73 1934.93 1948.59 2591.49 3832.40 3835.21 3853.04 3865.33 3940.37 3942.44 3947.60 3950.61 3953.34 3970.42 Zero-point correction= 0.135798 (Hartree/Particle) Thermal correction to Energy= 0.141494 Thermal correction to Enthalpy= 0.142439 Thermal correction to Gibbs Free Energy= 0.106829 Sum of electronic and zero-point Energies= 0.129613 Sum of electronic and thermal Energies= 0.135309 Sum of electronic and thermal Enthalpies= 0.136254 Sum of electronic and thermal Free Energies= 0.100644 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.789 21.907 74.947 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.945 9.636 Vibration 1 0.609 1.933 3.114 Vibration 2 0.659 1.774 1.778 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.728278D-49 -49.137703 -113.143742 Total V=0 0.211203D+14 13.324700 30.681256 Vib (Bot) 0.211816D-61 -61.674042 -142.009730 Vib (Bot) 1 0.171545D+01 0.234377 0.539673 Vib (Bot) 2 0.804592D+00 -0.094424 -0.217420 Vib (Bot) 3 0.539902D+00 -0.267685 -0.616367 Vib (Bot) 4 0.359488D+00 -0.444316 -1.023076 Vib (Bot) 5 0.348326D+00 -0.458014 -1.054617 Vib (V=0) 0.614272D+01 0.788361 1.815268 Vib (V=0) 1 0.228683D+01 0.359233 0.827166 Vib (V=0) 2 0.144730D+01 0.160557 0.369696 Vib (V=0) 3 0.123586D+01 0.091970 0.211770 Vib (V=0) 4 0.111582D+01 0.047593 0.109587 Vib (V=0) 5 0.110937D+01 0.045076 0.103792 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117636D+06 5.070542 11.675354 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016387 -0.000038556 -0.000023288 2 6 0.000009816 -0.000014675 0.000004398 3 1 -0.000007853 0.000004974 0.000006379 4 1 -0.000001150 -0.000000038 0.000002208 5 6 -0.000010874 -0.000022258 0.000044367 6 1 0.000008849 0.000008388 -0.000012810 7 1 0.000004091 0.000024424 0.000002485 8 6 0.000005085 0.000025553 0.000004204 9 1 -0.000007181 -0.000011702 -0.000016829 10 1 -0.000002515 -0.000010427 0.000008203 11 6 -0.000002740 0.000053784 -0.000053545 12 1 -0.000012483 -0.000007767 0.000002763 13 1 -0.000012826 0.000005118 0.000021903 14 6 0.000049287 -0.000005859 0.000022794 15 1 0.000005150 -0.000009887 -0.000002129 16 1 -0.000008271 -0.000001072 -0.000011102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053784 RMS 0.000019145 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051557 RMS 0.000009822 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 --- 0.00116 0.00301 0.00700 0.01599 0.01692 Eigenvalues --- 0.02777 0.03062 0.03093 0.03284 0.03378 Eigenvalues --- 0.03419 0.03960 0.04493 0.05971 0.06625 Eigenvalues --- 0.06834 0.07626 0.07643 0.07834 0.09215 Eigenvalues --- 0.09509 0.10804 0.10837 0.14153 0.15160 Eigenvalues --- 0.15893 0.24479 0.24780 0.25343 0.25397 Eigenvalues --- 0.25456 0.25485 0.25958 0.27121 0.27345 Eigenvalues --- 0.27977 0.32130 0.36326 0.36529 0.38197 Eigenvalues --- 0.43742 0.71703 Angle between quadratic step and forces= 72.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040732 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52646 0.00000 0.00000 0.00003 0.00003 2.52649 R2 2.05695 0.00001 0.00000 0.00003 0.00003 2.05698 R3 2.83625 -0.00004 0.00000 -0.00007 -0.00007 2.83618 R4 2.05699 0.00000 0.00000 -0.00001 -0.00001 2.05698 R5 2.83620 -0.00002 0.00000 -0.00002 -0.00002 2.83618 R6 2.08768 0.00000 0.00000 -0.00003 -0.00003 2.08765 R7 2.09204 0.00000 0.00000 -0.00002 -0.00002 2.09202 R8 2.90472 -0.00001 0.00000 0.00008 0.00008 2.90481 R9 2.89996 0.00001 0.00000 0.00004 0.00004 2.90000 R10 2.09846 0.00002 0.00000 0.00005 0.00005 2.09851 R11 2.09361 0.00000 0.00000 -0.00002 -0.00002 2.09358 R12 2.08759 0.00001 0.00000 0.00006 0.00006 2.08765 R13 2.09213 -0.00002 0.00000 -0.00011 -0.00011 2.09202 R14 2.90492 -0.00005 0.00000 -0.00011 -0.00011 2.90481 R15 2.09852 0.00000 0.00000 -0.00001 -0.00001 2.09851 R16 2.09352 0.00001 0.00000 0.00006 0.00006 2.09358 A1 2.12338 0.00000 0.00000 0.00002 0.00002 2.12340 A2 2.15386 0.00000 0.00000 -0.00002 -0.00002 2.15385 A3 2.00583 -0.00001 0.00000 -0.00001 -0.00001 2.00583 A4 2.12340 0.00000 0.00000 0.00000 0.00000 2.12340 A5 2.15389 0.00000 0.00000 -0.00004 -0.00004 2.15385 A6 2.00578 0.00000 0.00000 0.00005 0.00005 2.00583 A7 1.85570 0.00001 0.00000 0.00029 0.00029 1.85599 A8 1.92157 -0.00001 0.00000 -0.00009 -0.00009 1.92148 A9 1.92453 0.00000 0.00000 0.00012 0.00012 1.92465 A10 1.91197 -0.00001 0.00000 -0.00014 -0.00014 1.91183 A11 1.91291 0.00001 0.00000 0.00011 0.00011 1.91302 A12 1.93548 0.00000 0.00000 -0.00027 -0.00027 1.93521 A13 1.96388 -0.00001 0.00000 -0.00015 -0.00015 1.96373 A14 1.89549 0.00001 0.00000 0.00004 0.00004 1.89553 A15 1.92039 0.00001 0.00000 0.00014 0.00014 1.92053 A16 1.91696 -0.00001 0.00000 -0.00012 -0.00012 1.91684 A17 1.91466 -0.00001 0.00000 -0.00006 -0.00006 1.91460 A18 1.84884 0.00001 0.00000 0.00017 0.00017 1.84901 A19 1.92458 0.00000 0.00000 0.00007 0.00007 1.92465 A20 1.91282 0.00001 0.00000 0.00020 0.00020 1.91302 A21 1.93549 -0.00001 0.00000 -0.00028 -0.00028 1.93521 A22 1.85602 0.00000 0.00000 -0.00003 -0.00003 1.85599 A23 1.92147 -0.00001 0.00000 0.00000 0.00000 1.92148 A24 1.91178 0.00000 0.00000 0.00005 0.00005 1.91183 A25 1.96387 0.00001 0.00000 -0.00013 -0.00013 1.96373 A26 1.89542 0.00001 0.00000 0.00011 0.00011 1.89553 A27 1.92051 0.00000 0.00000 0.00002 0.00002 1.92053 A28 1.91688 -0.00001 0.00000 -0.00004 -0.00004 1.91684 A29 1.91459 -0.00001 0.00000 0.00001 0.00001 1.91460 A30 1.84897 0.00000 0.00000 0.00004 0.00004 1.84901 D1 -0.00838 0.00000 0.00000 -0.00009 -0.00009 -0.00846 D2 -3.13291 -0.00001 0.00000 -0.00006 -0.00006 -3.13297 D3 -3.13313 0.00000 0.00000 0.00016 0.00016 -3.13297 D4 0.02552 0.00000 0.00000 0.00019 0.00019 0.02570 D5 -0.27746 -0.00001 0.00000 -0.00047 -0.00047 -0.27793 D6 1.84841 -0.00001 0.00000 -0.00053 -0.00053 1.84787 D7 -2.41824 0.00000 0.00000 -0.00041 -0.00041 -2.41865 D8 2.87994 0.00000 0.00000 -0.00024 -0.00024 2.87970 D9 -1.27738 0.00000 0.00000 -0.00030 -0.00030 -1.27768 D10 0.73916 0.00000 0.00000 -0.00018 -0.00018 0.73898 D11 -0.27768 0.00000 0.00000 -0.00025 -0.00025 -0.27793 D12 1.84834 -0.00001 0.00000 -0.00046 -0.00046 1.84788 D13 -2.41848 0.00001 0.00000 -0.00016 -0.00016 -2.41865 D14 2.87992 0.00000 0.00000 -0.00022 -0.00022 2.87970 D15 -1.27724 -0.00001 0.00000 -0.00044 -0.00044 -1.27768 D16 0.73912 0.00001 0.00000 -0.00014 -0.00014 0.73898 D17 2.90583 0.00000 0.00000 0.00048 0.00048 2.90632 D18 0.79205 0.00000 0.00000 0.00061 0.00061 0.79266 D19 -1.23334 0.00000 0.00000 0.00052 0.00052 -1.23282 D20 -1.34257 0.00000 0.00000 0.00071 0.00071 -1.34187 D21 2.82683 0.00000 0.00000 0.00083 0.00083 2.82766 D22 0.80144 0.00000 0.00000 0.00074 0.00074 0.80218 D23 0.77111 0.00000 0.00000 0.00057 0.00057 0.77168 D24 -1.34268 0.00000 0.00000 0.00070 0.00070 -1.34198 D25 2.91512 0.00000 0.00000 0.00061 0.00061 2.91573 D26 0.98287 0.00001 0.00000 -0.00053 -0.00053 0.98234 D27 -1.05455 0.00000 0.00000 -0.00065 -0.00065 -1.05520 D28 3.11580 0.00000 0.00000 -0.00067 -0.00067 3.11513 D29 -1.05419 -0.00001 0.00000 -0.00102 -0.00102 -1.05520 D30 -3.09161 -0.00001 0.00000 -0.00114 -0.00114 -3.09275 D31 1.07874 -0.00002 0.00000 -0.00116 -0.00116 1.07758 D32 3.11587 0.00000 0.00000 -0.00074 -0.00074 3.11513 D33 1.07845 -0.00001 0.00000 -0.00087 -0.00087 1.07758 D34 -1.03438 -0.00001 0.00000 -0.00088 -0.00088 -1.03527 D35 0.77088 0.00001 0.00000 0.00080 0.00080 0.77168 D36 -1.34275 0.00000 0.00000 0.00077 0.00077 -1.34198 D37 2.91499 0.00001 0.00000 0.00074 0.00074 2.91573 D38 2.90563 0.00001 0.00000 0.00069 0.00069 2.90632 D39 0.79199 0.00000 0.00000 0.00067 0.00067 0.79266 D40 -1.23345 0.00000 0.00000 0.00063 0.00063 -1.23282 D41 -1.34256 0.00000 0.00000 0.00069 0.00069 -1.34187 D42 2.82699 -0.00001 0.00000 0.00067 0.00067 2.82766 D43 0.80155 -0.00001 0.00000 0.00064 0.00064 0.80218 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001632 0.001800 YES RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-5.615652D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3369 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5009 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R5 R(2,8) 1.5009 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1048 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1071 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5371 -DE/DX = 0.0 ! ! R9 R(5,11) 1.5346 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1105 -DE/DX = 0.0 ! ! R11 R(8,10) 1.1079 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1047 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1071 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5372 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.1105 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1078 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.6606 -DE/DX = 0.0 ! ! A2 A(2,1,14) 123.4073 -DE/DX = 0.0 ! ! A3 A(3,1,14) 114.9257 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.662 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.4087 -DE/DX = 0.0 ! ! A6 A(4,2,8) 114.9227 -DE/DX = 0.0 ! ! A7 A(6,5,7) 106.3238 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0976 -DE/DX = 0.0 ! ! A9 A(6,5,11) 110.2673 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.5481 -DE/DX = 0.0 ! ! A11 A(7,5,11) 109.6018 -DE/DX = 0.0 ! ! A12 A(8,5,11) 110.8947 -DE/DX = 0.0 ! ! A13 A(2,8,5) 112.522 -DE/DX = 0.0 ! ! A14 A(2,8,9) 108.6035 -DE/DX = 0.0 ! ! A15 A(2,8,10) 110.0303 -DE/DX = 0.0 ! ! A16 A(5,8,9) 109.8337 -DE/DX = 0.0 ! ! A17 A(5,8,10) 109.7022 -DE/DX = 0.0 ! ! A18 A(9,8,10) 105.9309 -DE/DX = 0.0 ! ! A19 A(5,11,12) 110.2704 -DE/DX = 0.0 ! ! A20 A(5,11,13) 109.5963 -DE/DX = 0.0 ! ! A21 A(5,11,14) 110.8957 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3422 -DE/DX = 0.0 ! ! A23 A(12,11,14) 110.0922 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.537 -DE/DX = 0.0 ! ! A25 A(1,14,11) 112.5212 -DE/DX = 0.0 ! ! A26 A(1,14,15) 108.5996 -DE/DX = 0.0 ! ! A27 A(1,14,16) 110.0371 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.8292 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6979 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.938 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.48 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -179.5027 -DE/DX = 0.0 ! ! D3 D(14,1,2,4) -179.5152 -DE/DX = 0.0 ! ! D4 D(14,1,2,8) 1.4621 -DE/DX = 0.0 ! ! D5 D(2,1,14,11) -15.8971 -DE/DX = 0.0 ! ! D6 D(2,1,14,15) 105.9059 -DE/DX = 0.0 ! ! D7 D(2,1,14,16) -138.5549 -DE/DX = 0.0 ! ! D8 D(3,1,14,11) 165.0085 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) -73.1885 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 42.3507 -DE/DX = 0.0 ! ! D11 D(1,2,8,5) -15.9098 -DE/DX = 0.0 ! ! D12 D(1,2,8,9) 105.902 -DE/DX = 0.0 ! ! D13 D(1,2,8,10) -138.5688 -DE/DX = 0.0 ! ! D14 D(4,2,8,5) 165.0074 -DE/DX = 0.0 ! ! D15 D(4,2,8,9) -73.1807 -DE/DX = 0.0 ! ! D16 D(4,2,8,10) 42.3485 -DE/DX = 0.0 ! ! D17 D(6,5,8,2) 166.4918 -DE/DX = 0.0 ! ! D18 D(6,5,8,9) 45.3809 -DE/DX = 0.0 ! ! D19 D(6,5,8,10) -70.6649 -DE/DX = 0.0 ! ! D20 D(7,5,8,2) -76.9239 -DE/DX = 0.0 ! ! D21 D(7,5,8,9) 161.9651 -DE/DX = 0.0 ! ! D22 D(7,5,8,10) 45.9194 -DE/DX = 0.0 ! ! D23 D(11,5,8,2) 44.1811 -DE/DX = 0.0 ! ! D24 D(11,5,8,9) -76.9299 -DE/DX = 0.0 ! ! D25 D(11,5,8,10) 167.0243 -DE/DX = 0.0 ! ! D26 D(6,5,11,12) 56.3143 -DE/DX = 0.0 ! ! D27 D(6,5,11,13) -60.4213 -DE/DX = 0.0 ! ! D28 D(6,5,11,14) 178.5222 -DE/DX = 0.0 ! ! D29 D(7,5,11,12) -60.4005 -DE/DX = 0.0 ! ! D30 D(7,5,11,13) -177.1361 -DE/DX = 0.0 ! ! D31 D(7,5,11,14) 61.8074 -DE/DX = 0.0 ! ! D32 D(8,5,11,12) 178.5263 -DE/DX = 0.0 ! ! D33 D(8,5,11,13) 61.7906 -DE/DX = 0.0 ! ! D34 D(8,5,11,14) -59.2659 -DE/DX = 0.0 ! ! D35 D(5,11,14,1) 44.1685 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) -76.9339 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) 167.0168 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 166.4801 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 45.3778 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -70.6716 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -76.923 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 161.9747 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 21:08:07 2017.