Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8148. 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 14-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS f inal opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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 -0.88099 0.72032 0.39781 H -1.14765 0.76996 -0.67614 H -1.67357 1.27425 0.93395 C -0.88663 -0.75516 0.84201 H -1.68176 -0.9154 1.59339 H -1.15618 -1.38754 -0.02653 C 1.62301 0.55909 0.24592 H 2.43078 1.0098 -0.31957 C 1.61814 -0.722 0.63141 H 2.42157 -1.41555 0.41024 C 0.42092 -1.55796 0.97861 H 0.36936 -2.46476 0.34723 H 0.52828 -1.91778 2.02449 C 0.46376 1.44317 0.60264 H 0.56264 1.74927 1.66631 H 0.47775 2.37883 0.01281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1077 estimate D2E/DX2 ! ! R2 R(1,3) 1.1057 estimate D2E/DX2 ! ! R3 R(1,4) 1.5409 estimate D2E/DX2 ! ! R4 R(1,14) 1.5404 estimate D2E/DX2 ! ! R5 R(4,5) 1.1057 estimate D2E/DX2 ! ! R6 R(4,6) 1.1077 estimate D2E/DX2 ! ! R7 R(4,11) 1.5404 estimate D2E/DX2 ! ! R8 R(7,8) 1.0842 estimate D2E/DX2 ! ! R9 R(7,9) 1.3378 estimate D2E/DX2 ! ! R10 R(7,14) 1.5009 estimate D2E/DX2 ! ! R11 R(9,10) 1.0842 estimate D2E/DX2 ! ! R12 R(9,11) 1.5009 estimate D2E/DX2 ! ! R13 R(11,12) 1.1062 estimate D2E/DX2 ! ! R14 R(11,13) 1.1112 estimate D2E/DX2 ! ! R15 R(14,15) 1.1112 estimate D2E/DX2 ! ! R16 R(14,16) 1.1062 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.9694 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.7554 estimate D2E/DX2 ! ! A3 A(2,1,14) 108.5459 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.7131 estimate D2E/DX2 ! ! A5 A(3,1,14) 109.0391 estimate D2E/DX2 ! ! A6 A(4,1,14) 114.4689 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.713 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.755 estimate D2E/DX2 ! ! A9 A(1,4,11) 121.4322 estimate D2E/DX2 ! ! A10 A(5,4,6) 105.9691 estimate D2E/DX2 ! ! A11 A(5,4,11) 118.3368 estimate D2E/DX2 ! ! A12 A(6,4,11) 88.7712 estimate D2E/DX2 ! ! A13 A(8,7,9) 123.4423 estimate D2E/DX2 ! ! A14 A(8,7,14) 117.0359 estimate D2E/DX2 ! ! A15 A(9,7,14) 119.5217 estimate D2E/DX2 ! ! A16 A(7,9,10) 123.4419 estimate D2E/DX2 ! ! A17 A(7,9,11) 127.0782 estimate D2E/DX2 ! ! A18 A(10,9,11) 106.3797 estimate D2E/DX2 ! ! A19 A(4,11,9) 111.4877 estimate D2E/DX2 ! ! A20 A(4,11,12) 109.6976 estimate D2E/DX2 ! ! A21 A(4,11,13) 109.5247 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.2072 estimate D2E/DX2 ! ! A23 A(9,11,13) 108.7237 estimate D2E/DX2 ! ! A24 A(12,11,13) 106.0377 estimate D2E/DX2 ! ! A25 A(1,14,7) 111.4845 estimate D2E/DX2 ! ! A26 A(1,14,15) 109.5255 estimate D2E/DX2 ! ! A27 A(1,14,16) 109.6982 estimate D2E/DX2 ! ! A28 A(7,14,15) 108.725 estimate D2E/DX2 ! ! A29 A(7,14,16) 111.2077 estimate D2E/DX2 ! ! A30 A(15,14,16) 106.038 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -115.5024 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0158 estimate D2E/DX2 ! ! D3 D(2,1,4,11) 100.4111 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -0.0152 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 115.4713 estimate D2E/DX2 ! ! D6 D(3,1,4,11) -144.1017 estimate D2E/DX2 ! ! D7 D(14,1,4,5) 122.9256 estimate D2E/DX2 ! ! D8 D(14,1,4,6) -121.5879 estimate D2E/DX2 ! ! D9 D(14,1,4,11) -21.1609 estimate D2E/DX2 ! ! D10 D(2,1,14,7) -81.2246 estimate D2E/DX2 ! ! D11 D(2,1,14,15) 158.4026 estimate D2E/DX2 ! ! D12 D(2,1,14,16) 42.4064 estimate D2E/DX2 ! ! D13 D(3,1,14,7) 163.7664 estimate D2E/DX2 ! ! D14 D(3,1,14,15) 43.3936 estimate D2E/DX2 ! ! D15 D(3,1,14,16) -72.6026 estimate D2E/DX2 ! ! D16 D(4,1,14,7) 40.4623 estimate D2E/DX2 ! ! D17 D(4,1,14,15) -79.9105 estimate D2E/DX2 ! ! D18 D(4,1,14,16) 164.0933 estimate D2E/DX2 ! ! D19 D(1,4,11,9) 0.0091 estimate D2E/DX2 ! ! D20 D(1,4,11,12) -123.623 estimate D2E/DX2 ! ! D21 D(1,4,11,13) 120.3819 estimate D2E/DX2 ! ! D22 D(5,4,11,9) -141.1352 estimate D2E/DX2 ! ! D23 D(5,4,11,12) 95.2328 estimate D2E/DX2 ! ! D24 D(5,4,11,13) -20.7623 estimate D2E/DX2 ! ! D25 D(6,4,11,9) 111.3424 estimate D2E/DX2 ! ! D26 D(6,4,11,12) -12.2896 estimate D2E/DX2 ! ! D27 D(6,4,11,13) -128.2847 estimate D2E/DX2 ! ! D28 D(8,7,9,10) 0.0 estimate D2E/DX2 ! ! D29 D(8,7,9,11) -157.3209 estimate D2E/DX2 ! ! D30 D(14,7,9,10) -179.8977 estimate D2E/DX2 ! ! D31 D(14,7,9,11) 22.7815 estimate D2E/DX2 ! ! D32 D(8,7,14,1) 137.3565 estimate D2E/DX2 ! ! D33 D(8,7,14,15) -101.8014 estimate D2E/DX2 ! ! D34 D(8,7,14,16) 14.5858 estimate D2E/DX2 ! ! D35 D(9,7,14,1) -42.7394 estimate D2E/DX2 ! ! D36 D(9,7,14,15) 78.1027 estimate D2E/DX2 ! ! D37 D(9,7,14,16) -165.5101 estimate D2E/DX2 ! ! D38 D(7,9,11,4) 0.0 estimate D2E/DX2 ! ! D39 D(7,9,11,12) 122.7718 estimate D2E/DX2 ! ! D40 D(7,9,11,13) -120.8424 estimate D2E/DX2 ! ! D41 D(10,9,11,4) -160.4063 estimate D2E/DX2 ! ! D42 D(10,9,11,12) -37.6345 estimate D2E/DX2 ! ! D43 D(10,9,11,13) 78.7513 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 -0.880988 0.720319 0.397805 2 1 0 -1.147648 0.769957 -0.676137 3 1 0 -1.673568 1.274249 0.933951 4 6 0 -0.886629 -0.755160 0.842013 5 1 0 -1.681764 -0.915397 1.593387 6 1 0 -1.156179 -1.387543 -0.026525 7 6 0 1.623009 0.559086 0.245923 8 1 0 2.430779 1.009802 -0.319572 9 6 0 1.618141 -0.721999 0.631415 10 1 0 2.421565 -1.415552 0.410239 11 6 0 0.420923 -1.557962 0.978606 12 1 0 0.369360 -2.464759 0.347233 13 1 0 0.528276 -1.917784 2.024490 14 6 0 0.463763 1.443171 0.602644 15 1 0 0.562642 1.749274 1.666312 16 1 0 0.477748 2.378834 0.012808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107666 0.000000 3 H 1.105655 1.767282 0.000000 4 C 1.540906 2.167693 2.178584 0.000000 5 H 2.178583 2.876880 2.286804 1.105657 0.000000 6 H 2.167687 2.253192 2.876689 1.107666 1.767280 7 C 2.513775 2.927662 3.442711 2.894970 3.861513 8 H 3.400916 3.604138 4.299641 3.933138 4.927354 9 C 2.894909 3.403706 3.861590 2.513827 3.442697 10 H 3.933059 4.323881 4.927415 3.400985 4.299686 11 C 2.687539 3.258496 3.522826 1.540403 2.283010 12 H 3.422082 3.716448 4.300927 2.178312 2.856665 13 H 3.404660 4.162458 4.028209 2.179886 2.464732 14 C 1.540399 2.164520 2.169443 2.591046 3.338817 15 H 2.179891 3.061245 2.400549 3.008662 3.484701 16 H 2.178316 2.388524 2.587812 3.517248 4.244253 6 7 8 9 10 6 H 0.000000 7 C 3.404039 0.000000 8 H 4.324281 1.084169 0.000000 9 C 2.927914 1.337837 2.136327 0.000000 10 H 3.604414 2.136325 2.532795 1.084170 0.000000 11 C 1.877919 2.542387 3.509730 1.500902 2.084681 12 H 1.904563 3.274987 4.094710 2.162735 2.305721 13 H 2.706512 3.239850 4.205343 2.135033 2.538226 14 C 3.321597 1.500903 2.215275 2.453850 3.470203 15 H 3.957229 2.135049 2.824977 2.879632 3.879360 16 H 4.105711 2.162742 2.408123 3.361301 4.281792 11 12 13 14 15 11 C 0.000000 12 H 1.106151 0.000000 13 H 1.111247 1.771335 0.000000 14 C 3.024894 3.917405 3.649908 0.000000 15 H 3.380952 4.419887 3.684669 1.111245 0.000000 16 H 4.053932 4.856334 4.744507 1.106150 1.771336 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 -0.848571 -1.172123 -0.183912 2 1 0 -1.084444 -1.339001 -1.253230 3 1 0 -1.334274 -1.998414 0.367278 4 6 0 0.678863 -1.248884 0.004356 5 1 0 0.932517 -2.112172 0.646904 6 1 0 1.149028 -1.451529 -0.977888 7 6 0 -0.625288 1.331406 -0.144486 8 1 0 -1.134082 2.196444 -0.554679 9 6 0 0.700877 1.264805 0.018791 10 1 0 1.376615 2.070360 -0.245564 11 6 0 1.539396 0.023815 0.116440 12 1 0 2.326996 0.010932 -0.660149 13 1 0 2.070663 0.028158 1.092455 14 6 0 -1.479137 0.163236 0.254301 15 1 0 -1.601578 0.171417 1.358749 16 1 0 -2.498283 0.250276 -0.166810 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7555881 4.3909561 2.4753152 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.603566936720 -2.214991761806 -0.347543358946 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 H2 Shell 2 S 6 bf 5 - 5 -2.049302849090 -2.530344706829 -2.368261002836 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 H3 Shell 3 S 6 bf 6 - 6 -2.521411541721 -3.776455377970 0.694054473808 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 C4 Shell 4 SP 6 bf 7 - 10 1.282864936639 -2.360047835872 0.008230744881 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 H5 Shell 5 S 6 bf 11 - 11 1.762202346900 -3.991427374190 1.222472147669 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 H6 Shell 6 S 6 bf 12 - 12 2.171348271371 -2.742992639655 -1.847941046970 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 C7 Shell 7 SP 6 bf 13 - 16 -1.181622436256 2.515991806411 -0.273039761135 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 H8 Shell 8 S 6 bf 17 - 17 -2.143104961871 4.150677999172 -1.048190810713 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 C9 Shell 9 SP 6 bf 18 - 21 1.324465555978 2.390135344827 0.035510159889 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.601425464650 3.912414323625 -0.464047824869 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 2.909036608665 0.045003494632 0.220039590401 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 4.397385061197 0.020658649458 -1.247501648070 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 3.912985533841 0.053209983608 2.064440963947 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 -2.795163379984 0.308471518018 0.480558612118 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 -3.026543212485 0.323931446362 2.567663987824 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 -4.721070202722 0.472952299154 -0.315225163035 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 145.9515972119 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) = 0.226274634029E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 1.0011 ********************************************************************** 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 -- -1.07071 -0.96150 -0.94367 -0.79305 -0.76542 Alpha occ. eigenvalues -- -0.62867 -0.60699 -0.58451 -0.52413 -0.51025 Alpha occ. eigenvalues -- -0.48700 -0.47441 -0.46937 -0.42229 -0.39993 Alpha occ. eigenvalues -- -0.39339 -0.34366 Alpha virt. eigenvalues -- 0.05178 0.14295 0.15888 0.16715 0.16913 Alpha virt. eigenvalues -- 0.18748 0.20158 0.21033 0.21609 0.22333 Alpha virt. eigenvalues -- 0.23119 0.23411 0.23824 0.24053 0.24174 Alpha virt. eigenvalues -- 0.24350 0.24581 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07071 -0.96150 -0.94367 -0.79305 -0.76542 1 1 C 1S 0.35030 0.22337 -0.40020 -0.20214 0.34715 2 1PX 0.05203 -0.13556 -0.05061 -0.15862 -0.18013 3 1PY 0.06945 0.09027 0.06223 0.17412 -0.05211 4 1PZ 0.01766 0.02347 -0.00162 0.05885 -0.02034 5 2 H 1S 0.14459 0.09698 -0.18071 -0.11941 0.19373 6 3 H 1S 0.13166 0.10392 -0.19628 -0.11004 0.22002 7 4 C 1S 0.37125 -0.25227 -0.35086 -0.20051 -0.33661 8 1PX -0.02560 -0.16408 0.08272 0.16846 -0.19323 9 1PY 0.07986 -0.06249 0.07119 0.14911 0.06130 10 1PZ -0.02229 0.01159 0.02832 0.04443 0.01063 11 5 H 1S 0.13423 -0.10550 -0.17041 -0.12101 -0.20136 12 6 H 1S 0.17417 -0.15618 -0.16257 -0.08314 -0.20964 13 7 C 1S 0.33996 0.26333 0.41266 -0.19039 -0.28801 14 1PX 0.06432 -0.12912 0.15389 -0.23710 0.18756 15 1PY -0.09375 -0.07019 0.05218 -0.15476 -0.02452 16 1PZ 0.02721 0.02525 0.00991 0.05431 0.00104 17 8 H 1S 0.10731 0.12000 0.17471 -0.10469 -0.19742 18 9 C 1S 0.35607 -0.12813 0.45981 -0.19654 0.27729 19 1PX -0.05721 -0.18813 -0.10596 0.20854 0.23548 20 1PY -0.09124 0.08589 0.05079 -0.16369 0.00408 21 1PZ -0.01332 -0.00372 -0.03153 0.06348 -0.00248 22 10 H 1S 0.12172 -0.08530 0.20390 -0.09275 0.21644 23 11 C 1S 0.36817 -0.45804 0.06202 0.34648 0.07312 24 1PX -0.09207 -0.01665 -0.01453 0.13685 0.02460 25 1PY -0.00709 0.02823 0.18535 0.01141 0.30222 26 1PZ -0.02127 0.01592 0.00411 0.03565 0.01547 27 12 H 1S 0.14848 -0.22251 0.01931 0.19651 0.03290 28 13 H 1S 0.13746 -0.20162 0.02628 0.20881 0.04725 29 14 C 1S 0.33910 0.46256 -0.03242 0.39561 -0.06051 30 1PX 0.09057 0.00121 0.03514 -0.13887 -0.01301 31 1PY -0.01125 0.00990 0.18228 0.02646 -0.27411 32 1PZ -0.03123 -0.02331 0.00435 0.05977 -0.01388 33 15 H 1S 0.13609 0.19528 -0.01414 0.21877 -0.03419 34 16 H 1S 0.12277 0.21499 -0.02460 0.23937 -0.02955 6 7 8 9 10 O O O O O Eigenvalues -- -0.62867 -0.60699 -0.58451 -0.52413 -0.51025 1 1 C 1S 0.14861 -0.07912 0.08835 -0.02332 -0.04732 2 1PX -0.14555 -0.08804 -0.03782 0.23934 -0.31014 3 1PY -0.11469 -0.19486 -0.17262 0.05546 0.14725 4 1PZ -0.25850 0.11286 0.26143 -0.21349 -0.16644 5 2 H 1S 0.26571 -0.07524 -0.10854 0.09452 0.12617 6 3 H 1S 0.08235 0.12577 0.23428 -0.19633 -0.06781 7 4 C 1S -0.17633 0.09128 -0.04782 0.09683 0.02406 8 1PX 0.04951 0.10233 -0.08452 -0.19902 0.34042 9 1PY 0.04589 -0.32332 -0.05070 -0.08702 0.03292 10 1PZ -0.14060 0.07319 0.40297 0.11735 0.14503 11 5 H 1S -0.15569 0.25406 0.15439 0.11629 0.11470 12 6 H 1S 0.02294 0.07677 -0.29453 -0.09554 -0.00243 13 7 C 1S 0.21549 -0.07342 0.13831 -0.02710 -0.05564 14 1PX -0.23663 -0.08157 -0.03881 -0.31430 0.30591 15 1PY 0.22235 0.28902 0.10790 -0.09618 0.01694 16 1PZ -0.19724 -0.05249 0.06083 -0.04683 -0.05173 17 8 H 1S 0.34238 0.15304 0.12838 0.05304 -0.11502 18 9 C 1S -0.20973 0.10526 -0.10373 0.05593 0.07199 19 1PX -0.00307 0.23815 -0.12649 0.34582 -0.23923 20 1PY 0.04292 0.36509 -0.04957 -0.09046 0.07252 21 1PZ -0.07749 -0.05551 0.15858 0.08601 0.01294 22 10 H 1S -0.07068 0.34183 -0.15600 0.12074 -0.03749 23 11 C 1S 0.16003 -0.09677 0.12822 -0.03036 -0.01525 24 1PX 0.28568 0.18915 0.12269 -0.19227 -0.10251 25 1PY -0.05733 0.03566 -0.01923 0.25310 -0.24200 26 1PZ -0.07776 -0.00689 0.41804 0.28796 0.27808 27 12 H 1S 0.24608 0.05068 -0.08317 -0.26692 -0.20647 28 13 H 1S 0.11946 0.01329 0.35079 0.10177 0.13526 29 14 C 1S -0.14622 0.08166 -0.10437 0.01849 0.01712 30 1PX -0.04354 -0.35192 0.13696 -0.05022 -0.24015 31 1PY 0.06313 -0.00609 0.00672 0.23229 -0.23505 32 1PZ -0.27698 0.13606 0.12215 -0.31462 -0.29211 33 15 H 1S -0.24094 0.15527 0.02407 -0.20765 -0.18284 34 16 H 1S 0.03080 0.22252 -0.16741 0.14492 0.24141 11 12 13 14 15 O O O O O Eigenvalues -- -0.48700 -0.47441 -0.46937 -0.42229 -0.39993 1 1 C 1S 0.05670 0.02543 0.06114 -0.00951 0.01423 2 1PX 0.06398 -0.00068 0.17450 -0.42776 0.07302 3 1PY 0.29462 0.33979 0.25258 -0.01864 -0.22865 4 1PZ 0.34202 0.07470 -0.22601 -0.00471 0.30755 5 2 H 1S -0.26311 -0.08217 0.14584 0.07463 -0.23299 6 3 H 1S -0.02927 -0.15298 -0.26453 0.16155 0.26078 7 4 C 1S 0.08901 -0.01411 0.02750 -0.03263 0.01815 8 1PX -0.09169 -0.02409 -0.08455 0.44677 -0.05531 9 1PY 0.33443 -0.28596 0.17899 0.02035 0.23594 10 1PZ 0.15386 0.15658 -0.19378 -0.01147 -0.21162 11 5 H 1S -0.09062 0.22479 -0.20233 0.05059 -0.26655 12 6 H 1S -0.13940 -0.05678 0.08211 0.12230 0.10270 13 7 C 1S -0.03381 0.02358 -0.04829 0.03230 0.01008 14 1PX -0.10566 0.01238 -0.01247 -0.29411 -0.04162 15 1PY 0.25608 -0.26370 0.19343 -0.08760 -0.23447 16 1PZ -0.29938 -0.03084 0.12801 0.06171 0.14961 17 8 H 1S 0.26131 -0.15120 0.05858 0.05977 -0.19627 18 9 C 1S -0.05352 -0.03918 -0.04144 0.01815 0.00703 19 1PX 0.15309 0.00021 0.03016 0.27649 -0.01403 20 1PY 0.04507 0.22427 0.36779 0.03941 0.29172 21 1PZ -0.17615 -0.12710 0.12971 0.05390 0.05000 22 10 H 1S 0.09373 0.14335 0.18497 0.16965 0.18715 23 11 C 1S 0.03997 -0.08381 -0.03971 -0.02835 -0.03245 24 1PX -0.22603 0.40999 0.13634 -0.25562 0.06594 25 1PY -0.14187 0.00179 -0.19262 -0.06748 -0.24926 26 1PZ -0.09815 -0.08507 0.30882 0.02220 0.12130 27 12 H 1S -0.05016 0.22583 -0.11092 -0.17823 -0.04715 28 13 H 1S -0.12603 0.04860 0.23837 -0.10136 0.09795 29 14 C 1S -0.00009 0.09715 0.02881 0.01020 0.01500 30 1PX 0.00711 0.36210 0.12956 0.38288 -0.02474 31 1PY -0.32968 -0.11112 -0.11508 0.04029 0.24972 32 1PZ -0.12756 -0.25801 0.25928 0.03998 -0.27427 33 15 H 1S -0.09683 -0.17347 0.20125 0.00659 -0.22086 34 16 H 1S 0.01283 -0.13954 -0.15971 -0.30061 0.13423 16 17 18 19 20 O O V V V Eigenvalues -- -0.39339 -0.34366 0.05178 0.14295 0.15888 1 1 C 1S 0.01373 0.04160 -0.03986 0.03284 0.14857 2 1PX 0.07731 -0.02884 0.05142 -0.19609 0.55555 3 1PY -0.15149 0.13014 -0.08226 0.26420 -0.05811 4 1PZ -0.25735 0.03451 -0.02562 0.07438 0.05502 5 2 H 1S 0.22852 -0.02142 0.00454 0.06986 0.06487 6 3 H 1S -0.03266 -0.04120 0.01084 0.09334 0.09076 7 4 C 1S 0.03224 0.02183 0.00360 0.19582 -0.12620 8 1PX -0.01748 -0.01092 0.02057 0.04138 0.58479 9 1PY 0.28120 0.01763 0.02316 0.39553 0.06439 10 1PZ 0.46588 0.08848 0.01833 0.17207 0.10159 11 5 H 1S 0.07382 0.05042 -0.01613 0.04293 -0.07968 12 6 H 1S -0.37768 -0.05131 -0.00882 0.19543 -0.01894 13 7 C 1S -0.02423 -0.00566 -0.00744 -0.03076 -0.07494 14 1PX -0.01884 -0.07853 0.05105 0.08942 0.17707 15 1PY -0.11083 0.27122 -0.25522 0.12097 0.13073 16 1PZ 0.06270 0.55669 -0.63686 -0.11756 0.01326 17 8 H 1S -0.11333 0.05287 0.04340 -0.12537 0.06299 18 9 C 1S -0.01796 0.05120 0.08115 -0.10689 0.03977 19 1PX 0.00455 -0.01116 0.00732 -0.07318 0.13966 20 1PY 0.19866 0.06975 0.11066 0.25228 -0.08064 21 1PZ -0.13270 0.61514 0.67080 -0.01019 -0.02042 22 10 H 1S 0.15707 -0.05697 -0.01260 -0.13855 -0.09319 23 11 C 1S 0.05134 0.02167 -0.03613 -0.08804 -0.07068 24 1PX -0.06319 -0.02690 0.04002 0.09884 0.22758 25 1PY -0.33745 0.03319 -0.06340 0.53532 0.08602 26 1PZ -0.21891 -0.22529 -0.00853 0.03166 0.02746 27 12 H 1S 0.12178 0.15498 0.09769 0.02817 -0.11464 28 13 H 1S -0.16435 -0.19041 -0.10531 -0.01987 -0.11698 29 14 C 1S -0.02012 -0.01991 0.00461 -0.05797 0.08384 30 1PX -0.03400 -0.02800 0.00344 -0.04626 0.21179 31 1PY 0.25738 -0.08823 -0.03847 0.37230 0.03019 32 1PZ 0.09780 -0.16392 0.01204 0.03399 -0.06346 33 15 H 1S 0.07807 -0.16655 0.10994 0.00845 0.01536 34 16 H 1S 0.00209 0.06801 -0.02991 -0.03056 0.16628 21 22 23 24 25 V V V V V Eigenvalues -- 0.16715 0.16913 0.18748 0.20158 0.21033 1 1 C 1S 0.13374 -0.17362 -0.23541 0.00848 0.06013 2 1PX -0.03526 0.09926 -0.25183 -0.00660 0.12376 3 1PY 0.27692 -0.35747 -0.21305 -0.12293 0.10268 4 1PZ 0.05349 -0.17652 -0.16918 0.29216 -0.23969 5 2 H 1S -0.03450 -0.09917 -0.08548 0.28552 -0.25250 6 3 H 1S 0.09213 0.00365 0.01209 -0.27122 0.21735 7 4 C 1S -0.18033 -0.00651 0.20476 -0.08107 -0.02069 8 1PX -0.07376 -0.00819 -0.28129 -0.03564 0.08351 9 1PY -0.29815 -0.01368 0.13320 -0.23087 -0.04394 10 1PZ -0.18956 -0.07554 0.11705 0.30694 0.06115 11 5 H 1S 0.07737 0.05938 -0.08767 -0.32124 -0.07693 12 6 H 1S -0.13310 -0.08608 0.11592 0.31695 0.03676 13 7 C 1S -0.21434 -0.03490 -0.12897 -0.05512 -0.05194 14 1PX 0.22411 0.04512 0.31987 -0.00823 -0.16658 15 1PY 0.32131 0.13570 0.16630 0.06233 0.09241 16 1PZ -0.15320 -0.03410 0.03961 -0.03125 0.02418 17 8 H 1S -0.04959 -0.09448 0.16518 -0.02378 -0.09815 18 9 C 1S 0.02972 -0.21051 0.06983 -0.03572 0.09558 19 1PX 0.04330 -0.14469 0.27181 -0.06830 -0.13996 20 1PY 0.05551 0.41003 -0.21431 0.04932 -0.08115 21 1PZ 0.04077 -0.04379 -0.00821 -0.04129 -0.07145 22 10 H 1S -0.10052 -0.09494 -0.07739 0.02346 0.05279 23 11 C 1S 0.16422 0.21513 -0.15633 0.00945 -0.06817 24 1PX -0.22582 -0.32414 0.25178 -0.26627 -0.06795 25 1PY -0.25422 0.29568 -0.13556 -0.01975 -0.00882 26 1PZ -0.07000 -0.08441 0.10430 0.28002 0.35565 27 12 H 1S -0.01458 0.01359 0.01979 0.36094 0.34137 28 13 H 1S 0.06449 0.09493 -0.10893 -0.15206 -0.24206 29 14 C 1S 0.07208 0.23327 0.18476 0.04259 0.01287 30 1PX 0.13981 0.27878 0.31102 0.13015 -0.22007 31 1PY 0.52586 -0.22448 0.04287 0.03975 0.00463 32 1PZ -0.07747 -0.22109 -0.20514 0.09164 -0.32759 33 15 H 1S 0.05537 0.10734 0.11159 -0.13113 0.31801 34 16 H 1S 0.00423 0.01383 0.05738 0.13058 -0.34831 26 27 28 29 30 V V V V V Eigenvalues -- 0.21609 0.22333 0.23119 0.23411 0.23824 1 1 C 1S -0.07019 -0.09934 0.02198 -0.05459 0.01446 2 1PX 0.03061 0.10290 -0.04711 -0.00948 0.00995 3 1PY 0.14933 0.04459 -0.17122 -0.11525 0.03836 4 1PZ -0.21066 -0.04283 0.11996 0.35466 0.03944 5 2 H 1S -0.13450 0.04290 0.07850 0.31978 0.03579 6 3 H 1S 0.27425 0.15932 -0.19121 -0.21802 0.00661 7 4 C 1S -0.06365 -0.12006 0.07612 -0.12119 0.07771 8 1PX -0.01773 -0.00946 0.05710 -0.00945 0.04233 9 1PY 0.11033 0.07956 0.15133 0.21749 -0.13326 10 1PZ -0.19439 0.17648 -0.26149 -0.23753 0.03025 11 5 H 1S 0.25029 0.01906 0.19084 0.35593 -0.15429 12 6 H 1S -0.10298 0.21783 -0.24840 -0.07515 -0.04882 13 7 C 1S -0.04544 -0.38304 -0.31079 -0.03360 -0.18039 14 1PX 0.10874 -0.13340 -0.19503 0.06584 0.35426 15 1PY -0.12074 -0.06660 0.01289 0.06907 -0.33342 16 1PZ 0.03930 0.02077 -0.02512 0.01540 0.15913 17 8 H 1S 0.18462 0.28668 0.13514 0.00310 0.54245 18 9 C 1S -0.18484 0.15764 0.38478 -0.19686 -0.25827 19 1PX -0.04585 -0.28807 -0.13231 -0.14354 -0.00972 20 1PY -0.04461 -0.10045 0.09870 -0.22027 0.10268 21 1PZ 0.00014 0.01437 -0.09746 0.05149 0.00286 22 10 H 1S 0.19663 0.10688 -0.29390 0.36734 0.11306 23 11 C 1S -0.05419 -0.32052 -0.07383 -0.01852 0.19748 24 1PX -0.13814 -0.14389 0.08850 0.03535 -0.03207 25 1PY 0.05488 -0.00553 -0.00242 0.03536 0.11457 26 1PZ 0.29104 -0.27323 0.16839 0.07864 0.00500 27 12 H 1S 0.32532 0.09630 0.12613 0.03529 -0.09476 28 13 H 1S -0.15992 0.49562 -0.11342 -0.06804 -0.10927 29 14 C 1S -0.08937 0.02167 0.29517 -0.09023 0.14891 30 1PX 0.20442 0.08027 -0.03450 0.02685 -0.24210 31 1PY -0.02019 0.02764 0.04208 0.04289 0.08995 32 1PZ 0.29891 -0.06670 0.10499 -0.28414 -0.06064 33 15 H 1S -0.22721 0.04750 -0.28521 0.30647 -0.05849 34 16 H 1S 0.36505 0.01295 -0.18623 -0.03200 -0.30603 31 32 33 34 V V V V Eigenvalues -- 0.24053 0.24174 0.24350 0.24581 1 1 C 1S -0.20524 0.49934 0.08599 0.08903 2 1PX 0.13052 -0.15854 0.08043 0.05551 3 1PY 0.10227 -0.18323 -0.05426 -0.12281 4 1PZ 0.14112 -0.05829 -0.08888 -0.06765 5 2 H 1S 0.26947 -0.40059 -0.13017 -0.10091 6 3 H 1S 0.15963 -0.44576 -0.02898 -0.06932 7 4 C 1S -0.15196 -0.05640 -0.49764 -0.06164 8 1PX -0.05379 0.12420 -0.19970 0.06596 9 1PY 0.07832 0.07039 0.17162 0.09741 10 1PZ -0.06944 -0.01070 0.15859 0.01878 11 5 H 1S 0.18307 0.07424 0.37003 0.07358 12 6 H 1S 0.04315 0.00505 0.50558 0.03485 13 7 C 1S 0.21741 0.00949 -0.04203 0.20174 14 1PX 0.16137 0.10268 -0.01702 0.20653 15 1PY -0.15531 -0.15196 -0.02772 0.20527 16 1PZ 0.11166 0.06565 0.00244 -0.07774 17 8 H 1S 0.05624 0.15072 0.04199 -0.20314 18 9 C 1S 0.04987 -0.01007 0.04189 -0.22210 19 1PX 0.43932 0.13355 -0.02050 0.14172 20 1PY 0.20218 0.07454 0.07680 -0.20863 21 1PZ -0.06517 -0.02164 -0.01631 0.09628 22 10 H 1S -0.39815 -0.11623 -0.05907 0.21742 23 11 C 1S -0.18386 -0.16520 0.26409 -0.24473 24 1PX -0.19167 -0.12339 0.08302 -0.11282 25 1PY -0.09973 0.02883 -0.09890 -0.00367 26 1PZ 0.04656 -0.00501 0.02936 -0.06268 27 12 H 1S 0.23822 0.15903 -0.21792 0.15477 28 13 H 1S 0.14417 0.14423 -0.21497 0.22184 29 14 C 1S -0.07073 -0.22382 0.08941 0.40463 30 1PX -0.14160 0.00977 -0.04926 -0.17778 31 1PY -0.10894 0.08726 -0.01350 0.03533 32 1PZ -0.09996 -0.04791 0.04100 0.12529 33 15 H 1S 0.11077 0.18883 -0.09051 -0.35462 34 16 H 1S -0.09212 0.12935 -0.07052 -0.31572 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08576 2 1PX -0.02386 0.98950 3 1PY -0.03558 0.03297 1.02826 4 1PZ -0.01696 -0.00710 -0.03393 1.12320 5 2 H 1S 0.50766 -0.15774 -0.10143 -0.82645 0.87488 6 3 H 1S 0.51114 -0.35337 -0.62010 0.45253 0.01326 7 4 C 1S 0.21006 0.45301 0.01240 0.07265 -0.00602 8 1PX -0.43249 -0.71641 0.01003 -0.11430 0.00579 9 1PY 0.07089 0.09916 0.09112 0.02426 -0.00664 10 1PZ -0.02898 -0.06480 0.01547 0.05848 0.00747 11 5 H 1S -0.00895 -0.01204 -0.00477 -0.01088 0.04234 12 6 H 1S -0.00496 0.00252 -0.00584 0.00308 -0.03002 13 7 C 1S -0.00084 -0.00314 -0.00636 0.00697 -0.00038 14 1PX -0.00380 0.00902 0.01247 -0.00716 0.00014 15 1PY 0.00283 -0.00985 0.00696 -0.00117 0.00412 16 1PZ -0.00006 0.00216 -0.02488 -0.00205 0.00884 17 8 H 1S 0.02652 -0.02059 0.04838 0.01524 0.00246 18 9 C 1S -0.02008 -0.02129 -0.00771 -0.00603 0.00181 19 1PX 0.00003 -0.01989 0.00986 0.00240 0.00027 20 1PY 0.02668 0.02062 0.01588 0.00971 -0.00312 21 1PZ 0.03275 -0.03486 0.06473 0.01933 -0.00786 22 10 H 1S 0.00920 0.00597 0.00298 0.00364 0.00262 23 11 C 1S 0.00101 -0.00680 -0.00940 -0.00224 0.01757 24 1PX 0.01143 0.02811 0.00020 0.00513 -0.01852 25 1PY -0.00233 0.02534 0.01005 0.00323 -0.02547 26 1PZ -0.00207 0.00696 -0.00698 -0.00266 -0.00142 27 12 H 1S 0.02550 0.03570 0.00949 0.01022 -0.00142 28 13 H 1S 0.01313 0.03779 -0.01041 0.00009 -0.00158 29 14 C 1S 0.19740 -0.15482 0.38968 0.12823 0.00074 30 1PX 0.19882 -0.04570 0.30950 0.10053 0.00073 31 1PY -0.36908 0.27192 -0.54175 -0.21313 0.00711 32 1PZ -0.12493 0.09153 -0.20622 0.00101 0.00849 33 15 H 1S 0.00346 0.00243 0.00219 -0.00784 0.05971 34 16 H 1S -0.01071 -0.00490 -0.01063 -0.00245 -0.01476 6 7 8 9 10 6 3 H 1S 0.87783 7 4 C 1S -0.01113 1.08306 8 1PX 0.00587 0.00235 0.98983 9 1PY -0.01055 -0.04223 -0.03721 1.04065 10 1PZ -0.00754 0.02614 -0.01019 0.01039 1.16271 11 5 H 1S -0.02034 0.53150 0.18989 -0.59936 0.54313 12 6 H 1S 0.03026 0.46261 0.29923 -0.21965 -0.78790 13 7 C 1S 0.03549 -0.02321 0.00939 -0.01880 -0.00397 14 1PX -0.03138 -0.00695 -0.02294 -0.01678 -0.00683 15 1PY -0.04349 0.01954 -0.01481 0.01687 0.00755 16 1PZ 0.01248 0.00500 0.01169 0.02457 0.01639 17 8 H 1S -0.00944 0.00906 -0.00347 0.00440 -0.00111 18 9 C 1S 0.00703 0.00535 0.00523 -0.00051 -0.00332 19 1PX -0.00040 0.00691 0.01119 -0.00717 -0.00139 20 1PY -0.00662 0.00420 0.01411 0.01400 0.01033 21 1PZ -0.01287 0.00558 -0.00192 -0.01479 -0.01175 22 10 H 1S 0.00851 0.03182 0.02761 0.05128 0.01736 23 11 C 1S 0.02250 0.19202 0.18568 0.37934 0.10894 24 1PX -0.02597 -0.27181 -0.13688 -0.40531 -0.09274 25 1PY -0.03716 -0.35253 -0.31498 -0.49801 -0.15599 26 1PZ -0.00270 -0.01518 -0.01363 -0.04851 0.03885 27 12 H 1S -0.00676 -0.02007 -0.00803 -0.00994 0.01933 28 13 H 1S -0.00094 0.00334 0.01136 -0.00685 -0.01747 29 14 C 1S -0.00844 0.00065 0.00539 -0.00527 -0.00373 30 1PX -0.00851 -0.00797 0.02201 0.00676 0.00544 31 1PY 0.00167 -0.00037 -0.01972 0.01332 0.00662 32 1PZ 0.00118 -0.00785 -0.00021 0.00089 0.00054 33 15 H 1S -0.01641 -0.00223 -0.00113 -0.00391 -0.00103 34 16 H 1S 0.00752 0.03434 -0.05891 0.00948 -0.00200 11 12 13 14 15 11 5 H 1S 0.86792 12 6 H 1S 0.02100 0.86899 13 7 C 1S 0.00638 0.00468 1.10997 14 1PX 0.00272 -0.00065 -0.04187 0.99727 15 1PY -0.00447 -0.00576 0.04546 -0.03647 1.03233 16 1PZ -0.00372 -0.00551 -0.02939 -0.00960 -0.00257 17 8 H 1S 0.00578 0.00571 0.57880 -0.37178 0.64928 18 9 C 1S 0.02755 0.01434 0.33101 0.50940 -0.01418 19 1PX 0.01875 0.01060 -0.49966 -0.58626 0.02539 20 1PY -0.04085 -0.01074 0.00311 0.00703 0.19728 21 1PZ 0.00498 0.02067 -0.04991 -0.15086 0.28898 22 10 H 1S -0.00908 0.00077 -0.01910 -0.01664 -0.00272 23 11 C 1S -0.01359 0.02297 0.00018 -0.00777 0.00900 24 1PX 0.01458 -0.00773 0.01111 0.02088 0.00492 25 1PY 0.02192 -0.04168 -0.00259 -0.02478 0.00582 26 1PZ -0.00765 -0.02683 0.00125 0.00933 -0.02432 27 12 H 1S 0.02962 -0.00249 0.02361 0.02365 0.03081 28 13 H 1S -0.02421 0.03634 0.02159 0.03885 -0.03316 29 14 C 1S 0.01622 0.02401 0.22881 -0.23494 -0.35000 30 1PX 0.01435 0.01766 0.28212 -0.17809 -0.36190 31 1PY -0.02741 -0.03955 0.36369 -0.35304 -0.38548 32 1PZ -0.01056 -0.00753 -0.13510 0.12372 0.20629 33 15 H 1S 0.00334 0.00225 0.00473 0.00052 0.01564 34 16 H 1S -0.00442 -0.00696 -0.00776 -0.00047 0.00262 16 17 18 19 20 16 1PZ 1.00331 17 8 H 1S -0.26384 0.86370 18 9 C 1S 0.13056 -0.02273 1.10744 19 1PX -0.10428 0.01877 0.03017 0.99903 20 1PY 0.17036 0.00494 0.04844 0.03985 1.02943 21 1PZ 0.88803 -0.00676 0.02403 -0.01057 -0.00978 22 10 H 1S -0.02208 -0.01903 0.55533 0.47354 0.63352 23 11 C 1S -0.00860 0.04409 0.22574 0.19783 -0.37971 24 1PX 0.01504 -0.05009 -0.28460 -0.14208 0.39154 25 1PY -0.02832 0.07006 0.39088 0.32185 -0.46804 26 1PZ -0.06603 -0.00288 -0.02531 -0.02427 0.06484 27 12 H 1S 0.09192 -0.00859 -0.01213 -0.00360 0.00092 28 13 H 1S -0.09108 -0.00254 0.00265 0.00620 0.00443 29 14 C 1S 0.09941 -0.01865 -0.00194 0.00857 0.00438 30 1PX 0.10190 -0.01660 -0.00851 0.01874 -0.01074 31 1PY 0.17345 -0.02491 -0.00213 0.02065 0.01017 32 1PZ 0.08451 0.01402 -0.01154 -0.00159 -0.01691 33 15 H 1S 0.04000 0.02519 -0.00732 -0.00101 -0.02233 34 16 H 1S -0.01235 -0.01476 0.03952 -0.04819 0.00997 21 22 23 24 25 21 1PZ 1.02488 22 10 H 1S -0.18123 0.87308 23 11 C 1S 0.05796 -0.01387 1.08464 24 1PX -0.06784 0.01845 0.05010 1.04078 25 1PY 0.12210 -0.00782 -0.00370 -0.00316 0.98623 26 1PZ 0.13854 -0.00031 -0.00458 0.00484 -0.00570 27 12 H 1S -0.03422 -0.00662 0.52601 0.55802 -0.00629 28 13 H 1S 0.03685 0.00830 0.49321 0.39017 -0.00323 29 14 C 1S -0.00953 0.04660 -0.02685 0.02745 0.00211 30 1PX 0.00464 0.05124 -0.02375 0.02357 -0.00266 31 1PY -0.01265 0.06669 0.00520 -0.00443 -0.04538 32 1PZ -0.05969 -0.02062 0.01357 -0.01721 0.00244 33 15 H 1S -0.10554 0.00457 0.00348 -0.00564 0.00413 34 16 H 1S 0.02948 -0.01264 0.00824 -0.00582 -0.00167 26 27 28 29 30 26 1PZ 1.13892 27 12 H 1S -0.61486 0.86840 28 13 H 1S 0.75337 0.01790 0.86085 29 14 C 1S 0.00403 0.00321 0.00516 1.08229 30 1PX 0.00534 0.00136 0.00273 -0.04408 1.06139 31 1PY -0.00338 -0.00011 -0.00183 -0.00320 -0.00828 32 1PZ -0.00052 -0.00705 0.00390 0.02203 0.03731 33 15 H 1S 0.00942 -0.01121 0.01443 0.50286 -0.06364 34 16 H 1S -0.00229 0.00768 0.00127 0.51141 -0.76339 31 32 33 34 31 1PY 0.98971 32 1PZ -0.00395 1.12619 33 15 H 1S -0.00066 0.83859 0.85560 34 16 H 1S 0.06536 -0.35175 0.01863 0.87199 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08576 2 1PX 0.00000 0.98950 3 1PY 0.00000 0.00000 1.02826 4 1PZ 0.00000 0.00000 0.00000 1.12320 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.87488 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 3 H 1S 0.87783 7 4 C 1S 0.00000 1.08306 8 1PX 0.00000 0.00000 0.98983 9 1PY 0.00000 0.00000 0.00000 1.04065 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.16271 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 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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 1PZ 1.00331 17 8 H 1S 0.00000 0.86370 18 9 C 1S 0.00000 0.00000 1.10744 19 1PX 0.00000 0.00000 0.00000 0.99903 20 1PY 0.00000 0.00000 0.00000 0.00000 1.02943 21 1PZ 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 1PZ 1.02488 22 10 H 1S 0.00000 0.87308 23 11 C 1S 0.00000 0.00000 1.08464 24 1PX 0.00000 0.00000 0.00000 1.04078 25 1PY 0.00000 0.00000 0.00000 0.00000 0.98623 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 1.13892 27 12 H 1S 0.00000 0.86840 28 13 H 1S 0.00000 0.00000 0.86085 29 14 C 1S 0.00000 0.00000 0.00000 1.08229 30 1PX 0.00000 0.00000 0.00000 0.00000 1.06139 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 0.98971 32 1PZ 0.00000 1.12619 33 15 H 1S 0.00000 0.00000 0.85560 34 16 H 1S 0.00000 0.00000 0.00000 0.87199 Gross orbital populations: 1 1 1 C 1S 1.08576 2 1PX 0.98950 3 1PY 1.02826 4 1PZ 1.12320 5 2 H 1S 0.87488 6 3 H 1S 0.87783 7 4 C 1S 1.08306 8 1PX 0.98983 9 1PY 1.04065 10 1PZ 1.16271 11 5 H 1S 0.86792 12 6 H 1S 0.86899 13 7 C 1S 1.10997 14 1PX 0.99727 15 1PY 1.03233 16 1PZ 1.00331 17 8 H 1S 0.86370 18 9 C 1S 1.10744 19 1PX 0.99903 20 1PY 1.02943 21 1PZ 1.02488 22 10 H 1S 0.87308 23 11 C 1S 1.08464 24 1PX 1.04078 25 1PY 0.98623 26 1PZ 1.13892 27 12 H 1S 0.86840 28 13 H 1S 0.86085 29 14 C 1S 1.08229 30 1PX 1.06139 31 1PY 0.98971 32 1PZ 1.12619 33 15 H 1S 0.85560 34 16 H 1S 0.87199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.226709 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.874878 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877825 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.276256 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867917 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868990 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 4.142880 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863703 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.160775 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.873083 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.250570 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868402 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.860846 0.000000 0.000000 0.000000 14 C 0.000000 4.259579 0.000000 0.000000 15 H 0.000000 0.000000 0.855599 0.000000 16 H 0.000000 0.000000 0.000000 0.871988 Mulliken charges: 1 1 C -0.226709 2 H 0.125122 3 H 0.122175 4 C -0.276256 5 H 0.132083 6 H 0.131010 7 C -0.142880 8 H 0.136297 9 C -0.160775 10 H 0.126917 11 C -0.250570 12 H 0.131598 13 H 0.139154 14 C -0.259579 15 H 0.144401 16 H 0.128012 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020588 4 C -0.013163 7 C -0.006583 9 C -0.033858 11 C 0.020182 14 C 0.012834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1913 Y= -0.4566 Z= -0.3622 Tot= 0.6134 N-N= 1.459515972119D+02 E-N=-2.499606691994D+02 KE=-2.113935932785D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.070710 -1.099420 2 O -0.961500 -0.987979 3 O -0.943675 -0.963085 4 O -0.793054 -0.802321 5 O -0.765419 -0.778484 6 O -0.628670 -0.649237 7 O -0.606985 -0.609639 8 O -0.584512 -0.603634 9 O -0.524130 -0.511295 10 O -0.510249 -0.495484 11 O -0.486998 -0.483823 12 O -0.474406 -0.476555 13 O -0.469374 -0.483741 14 O -0.422287 -0.419495 15 O -0.399928 -0.426222 16 O -0.393394 -0.411490 17 O -0.343664 -0.367773 18 V 0.051777 -0.255094 19 V 0.142948 -0.194292 20 V 0.158880 -0.183671 21 V 0.167149 -0.182151 22 V 0.169134 -0.189167 23 V 0.187482 -0.183092 24 V 0.201581 -0.235694 25 V 0.210334 -0.225858 26 V 0.216092 -0.229150 27 V 0.223332 -0.227173 28 V 0.231189 -0.221777 29 V 0.234112 -0.214085 30 V 0.238242 -0.205920 31 V 0.240535 -0.193613 32 V 0.241744 -0.233213 33 V 0.243498 -0.236945 34 V 0.245808 -0.208769 Total kinetic energy from orbitals=-2.113935932785D+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 0.006596804 -0.003357086 0.004793126 2 1 0.000069822 -0.000337996 0.000187578 3 1 -0.000036683 -0.000764208 0.000322958 4 6 -0.009120543 -0.011573137 -0.023030517 5 1 0.012217430 -0.000586728 0.004322383 6 1 -0.029626567 0.006805885 -0.013131478 7 6 -0.006576823 -0.003094931 0.009830564 8 1 0.002967204 0.001001395 0.005696380 9 6 -0.000712710 -0.017621030 -0.028274231 10 1 0.013737414 0.004986206 0.001558520 11 6 0.009238029 0.026665349 0.040249580 12 1 0.002855432 0.001184435 -0.000500306 13 1 -0.000211805 -0.001253292 0.000347102 14 6 -0.001751662 -0.001619600 -0.002105788 15 1 0.000419679 -0.000356511 -0.000391209 16 1 -0.000065021 -0.000078751 0.000125337 ------------------------------------------------------------------- Cartesian Forces: Max 0.040249580 RMS 0.011224651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025789070 RMS 0.006220872 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 --- 0.00272 0.00550 0.01331 0.01450 0.01966 Eigenvalues --- 0.02189 0.02854 0.03475 0.04250 0.04827 Eigenvalues --- 0.04974 0.05631 0.05802 0.07944 0.08592 Eigenvalues --- 0.09233 0.09255 0.09462 0.10500 0.11904 Eigenvalues --- 0.13447 0.15193 0.16000 0.20001 0.20099 Eigenvalues --- 0.21963 0.27626 0.27645 0.28370 0.31275 Eigenvalues --- 0.31834 0.32468 0.32469 0.32848 0.32848 Eigenvalues --- 0.33011 0.33011 0.33064 0.33064 0.35495 Eigenvalues --- 0.35495 0.55582 RFO step: Lambda=-2.90335874D-02 EMin= 2.72064740D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.978 Iteration 1 RMS(Cart)= 0.06218658 RMS(Int)= 0.00557846 Iteration 2 RMS(Cart)= 0.00529188 RMS(Int)= 0.00204493 Iteration 3 RMS(Cart)= 0.00005560 RMS(Int)= 0.00204433 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00204433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09319 -0.00021 0.00000 -0.00058 -0.00058 2.09260 R2 2.08939 -0.00020 0.00000 -0.00054 -0.00054 2.08884 R3 2.91189 -0.00667 0.00000 -0.01896 -0.01836 2.89353 R4 2.91093 -0.00155 0.00000 -0.00464 -0.00404 2.90689 R5 2.08939 -0.00576 0.00000 -0.01567 -0.01567 2.07371 R6 2.09318 0.01362 0.00000 0.03726 0.03726 2.13045 R7 2.91094 0.01526 0.00000 0.04792 0.04837 2.95931 R8 2.04878 -0.00034 0.00000 -0.00088 -0.00088 2.04791 R9 2.52815 -0.00689 0.00000 -0.01208 -0.01268 2.51547 R10 2.83630 -0.00218 0.00000 -0.00528 -0.00649 2.82981 R11 2.04878 0.00667 0.00000 0.01700 0.01700 2.06578 R12 2.83629 0.00222 0.00000 0.00466 0.00471 2.84100 R13 2.09032 -0.00082 0.00000 -0.00223 -0.00223 2.08809 R14 2.09995 0.00071 0.00000 0.00197 0.00197 2.10192 R15 2.09995 -0.00044 0.00000 -0.00120 -0.00120 2.09874 R16 2.09032 -0.00013 0.00000 -0.00037 -0.00037 2.08996 A1 1.84951 0.00048 0.00000 0.00131 0.00146 1.85098 A2 1.89814 -0.00167 0.00000 -0.00086 -0.00165 1.89649 A3 1.89448 0.00194 0.00000 0.01547 0.01644 1.91092 A4 1.91486 -0.00028 0.00000 -0.01082 -0.01054 1.90432 A5 1.90309 -0.00269 0.00000 -0.01680 -0.01807 1.88502 A6 1.99786 0.00215 0.00000 0.01140 0.01177 2.00963 A7 1.91485 0.00986 0.00000 0.00003 -0.01166 1.90319 A8 1.89813 -0.01171 0.00000 -0.04137 -0.04056 1.85757 A9 2.11939 -0.01148 0.00000 -0.04267 -0.04795 2.07144 A10 1.84951 -0.00495 0.00000 -0.01718 -0.01298 1.83653 A11 2.06537 -0.00565 0.00000 -0.07563 -0.07964 1.98572 A12 1.54935 0.02579 0.00000 0.23428 0.23628 1.78563 A13 2.15447 -0.00192 0.00000 -0.00680 -0.00674 2.14774 A14 2.04266 -0.00074 0.00000 -0.00073 -0.00067 2.04199 A15 2.08605 0.00266 0.00000 0.00745 0.00619 2.09224 A16 2.15447 -0.00508 0.00000 -0.01513 -0.01878 2.13568 A17 2.21793 -0.01005 0.00000 -0.03609 -0.03952 2.17841 A18 1.85668 0.01698 0.00000 0.09714 0.09468 1.95135 A19 1.94583 0.01202 0.00000 0.04690 0.04674 1.99257 A20 1.91458 -0.00315 0.00000 -0.02021 -0.01893 1.89565 A21 1.91157 -0.00173 0.00000 0.01284 0.01103 1.92259 A22 1.94093 -0.00760 0.00000 -0.04607 -0.04717 1.89376 A23 1.89759 -0.00142 0.00000 0.00935 0.00940 1.90699 A24 1.85071 0.00136 0.00000 -0.00445 -0.00437 1.84634 A25 1.94577 0.00700 0.00000 0.02531 0.02617 1.97194 A26 1.91158 -0.00233 0.00000 -0.01368 -0.01400 1.89758 A27 1.91460 -0.00143 0.00000 0.00322 0.00291 1.91750 A28 1.89761 -0.00343 0.00000 -0.01726 -0.01781 1.87980 A29 1.94094 -0.00118 0.00000 0.00203 0.00184 1.94278 A30 1.85071 0.00097 0.00000 -0.00163 -0.00152 1.84920 D1 -2.01590 -0.00259 0.00000 -0.08526 -0.08604 -2.10194 D2 -0.00028 -0.00966 0.00000 -0.12889 -0.12865 -0.12893 D3 1.75250 0.00952 0.00000 0.11806 0.11698 1.86949 D4 -0.00027 -0.00310 0.00000 -0.09009 -0.09092 -0.09119 D5 2.01535 -0.01017 0.00000 -0.13372 -0.13353 1.88183 D6 -2.51505 0.00901 0.00000 0.11322 0.11210 -2.40294 D7 2.14546 -0.00531 0.00000 -0.11232 -0.11436 2.03109 D8 -2.12211 -0.01238 0.00000 -0.15595 -0.15697 -2.27908 D9 -0.36933 0.00680 0.00000 0.09100 0.08866 -0.28066 D10 -1.41764 -0.00212 0.00000 -0.02822 -0.02927 -1.44690 D11 2.76465 -0.00078 0.00000 -0.01377 -0.01418 2.75047 D12 0.74013 0.00020 0.00000 -0.00582 -0.00605 0.73408 D13 2.85826 -0.00230 0.00000 -0.02916 -0.03002 2.82824 D14 0.75736 -0.00096 0.00000 -0.01471 -0.01493 0.74243 D15 -1.26715 0.00002 0.00000 -0.00676 -0.00680 -1.27395 D16 0.70620 -0.00138 0.00000 -0.01016 -0.01065 0.69555 D17 -1.39470 -0.00004 0.00000 0.00429 0.00444 -1.39026 D18 2.86397 0.00094 0.00000 0.01224 0.01257 2.87654 D19 0.00016 -0.00657 0.00000 -0.13801 -0.13874 -0.13858 D20 -2.15763 -0.00293 0.00000 -0.09721 -0.09646 -2.25409 D21 2.10106 -0.00179 0.00000 -0.08768 -0.08663 2.01443 D22 -2.46327 0.00160 0.00000 0.05529 0.04965 -2.41362 D23 1.66213 0.00524 0.00000 0.09609 0.09193 1.75405 D24 -0.36237 0.00638 0.00000 0.10562 0.10176 -0.26061 D25 1.94329 -0.00630 0.00000 -0.04476 -0.04498 1.89831 D26 -0.21449 -0.00266 0.00000 -0.00396 -0.00270 -0.21720 D27 -2.23899 -0.00152 0.00000 0.00557 0.00713 -2.23186 D28 0.00000 0.00221 0.00000 0.03895 0.03670 0.03670 D29 -2.74577 -0.00789 0.00000 -0.14350 -0.14113 -2.88690 D30 -3.13981 0.00494 0.00000 0.09240 0.08967 -3.05013 D31 0.39761 -0.00517 0.00000 -0.09005 -0.08816 0.30945 D32 2.39732 0.00293 0.00000 0.05812 0.05859 2.45591 D33 -1.77677 0.00218 0.00000 0.04561 0.04553 -1.73124 D34 0.25457 0.00062 0.00000 0.03440 0.03413 0.28870 D35 -0.74594 0.00038 0.00000 0.00803 0.00875 -0.73719 D36 1.36315 -0.00037 0.00000 -0.00448 -0.00431 1.35884 D37 -2.88870 -0.00193 0.00000 -0.01568 -0.01570 -2.90440 D38 0.00000 0.00605 0.00000 0.14257 0.14319 0.14319 D39 2.14277 0.00512 0.00000 0.11694 0.11698 2.25975 D40 -2.10910 0.00158 0.00000 0.09085 0.09086 -2.01823 D41 -2.79962 0.00041 0.00000 0.00087 -0.00074 -2.80036 D42 -0.65685 -0.00052 0.00000 -0.02476 -0.02695 -0.68380 D43 1.37447 -0.00406 0.00000 -0.05085 -0.05307 1.32140 Item Value Threshold Converged? Maximum Force 0.025789 0.000450 NO RMS Force 0.006221 0.000300 NO Maximum Displacement 0.412330 0.001800 NO RMS Displacement 0.064828 0.001200 NO Predicted change in Energy=-1.954936D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887848 0.700527 0.378780 2 1 0 -1.184751 0.784454 -0.684726 3 1 0 -1.654322 1.250931 0.954463 4 6 0 -0.922497 -0.776200 0.782047 5 1 0 -1.633434 -0.905267 1.607949 6 1 0 -1.374375 -1.333692 -0.087439 7 6 0 1.634342 0.543283 0.232466 8 1 0 2.464119 1.025918 -0.270475 9 6 0 1.646605 -0.740072 0.585667 10 1 0 2.513793 -1.384535 0.419354 11 6 0 0.433946 -1.529768 0.993130 12 1 0 0.412068 -2.466226 0.407016 13 1 0 0.538465 -1.840393 2.056038 14 6 0 0.463177 1.404606 0.591507 15 1 0 0.559185 1.675118 1.664379 16 1 0 0.480957 2.359852 0.034435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107357 0.000000 3 H 1.105368 1.767778 0.000000 4 C 1.531192 2.157740 2.162072 0.000000 5 H 2.155303 2.883198 2.253146 1.097362 0.000000 6 H 2.142923 2.208903 2.800752 1.127385 1.767767 7 C 2.531319 2.974338 3.440546 2.929249 3.829962 8 H 3.429737 3.680238 4.302634 3.978014 4.903865 9 C 2.922598 3.457550 3.872496 2.576849 3.439623 10 H 3.990025 4.427497 4.960364 3.508519 4.340732 11 C 2.664354 3.284966 3.477736 1.566000 2.245454 12 H 3.423289 3.782678 4.287998 2.185841 2.839527 13 H 3.362119 4.167863 3.946906 2.211328 2.406739 14 C 1.538261 2.174631 2.153870 2.590813 3.280921 15 H 2.167140 3.058249 2.362949 2.997140 3.386613 16 H 2.178431 2.402843 2.575961 3.516167 4.196141 6 7 8 9 10 6 H 0.000000 7 C 3.560583 0.000000 8 H 4.509467 1.083705 0.000000 9 C 3.151472 1.331128 2.126036 0.000000 10 H 3.921387 2.127168 2.507711 1.093164 0.000000 11 C 2.115679 2.513384 3.499976 1.503392 2.162424 12 H 2.172210 3.252932 4.106699 2.129696 2.363780 13 H 2.917224 3.195038 4.163717 2.144917 2.605468 14 C 3.366874 1.497469 2.211376 2.449526 3.466117 15 H 3.982519 2.118346 2.791755 2.859938 3.838236 16 H 4.135140 2.160888 2.409415 3.357398 4.277969 11 12 13 14 15 11 C 0.000000 12 H 1.104972 0.000000 13 H 1.112289 1.768309 0.000000 14 C 2.961875 3.875563 3.560974 0.000000 15 H 3.276821 4.330512 3.537321 1.110608 0.000000 16 H 4.006301 4.840929 4.661785 1.105957 1.769660 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 -0.931076 -1.111670 -0.172643 2 1 0 -1.220976 -1.298942 -1.224843 3 1 0 -1.464591 -1.868694 0.430775 4 6 0 0.577752 -1.332182 -0.033493 5 1 0 0.757246 -2.125843 0.702773 6 1 0 0.930204 -1.755589 -1.017110 7 6 0 -0.510898 1.384479 -0.156328 8 1 0 -0.970487 2.301635 -0.505641 9 6 0 0.805672 1.234565 -0.029564 10 1 0 1.509728 2.044005 -0.239609 11 6 0 1.506545 -0.083999 0.144663 12 1 0 2.326010 -0.145870 -0.593992 13 1 0 1.996366 -0.110101 1.142951 14 6 0 -1.430952 0.277957 0.257829 15 1 0 -1.509926 0.301093 1.365384 16 1 0 -2.455827 0.443411 -0.123479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5962184 4.5042702 2.4716717 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 145.7493589919 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS final opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999208 0.004781 -0.002373 0.039427 Ang= 4.56 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) = 0.519234629562E-02 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 1.0002 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 0.005171225 0.002771325 0.001379312 2 1 0.001353026 0.000864214 -0.000274229 3 1 -0.001796807 0.000615566 -0.000245153 4 6 0.006578885 -0.017038965 -0.016900424 5 1 0.005340764 -0.002860727 0.005184421 6 1 -0.002901332 0.003773258 0.005675764 7 6 -0.002938119 0.004272706 0.005911309 8 1 0.001868894 0.001394937 0.002765405 9 6 -0.002527114 -0.017964299 -0.013964675 10 1 0.001889179 0.003214493 0.001321201 11 6 -0.007833634 0.018727180 0.012622333 12 1 -0.000444714 -0.000958643 -0.000316383 13 1 -0.001693761 0.001964440 -0.001747875 14 6 -0.002239640 0.000535841 -0.001858412 15 1 0.000490374 0.000928051 0.000953850 16 1 -0.000317226 -0.000239376 -0.000506444 ------------------------------------------------------------------- Cartesian Forces: Max 0.018727180 RMS 0.006436535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013817715 RMS 0.002567459 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= -1.74D-02 DEPred=-1.95D-02 R= 8.92D-01 TightC=F SS= 1.41D+00 RLast= 6.03D-01 DXNew= 5.0454D-01 1.8080D+00 Trust test= 8.92D-01 RLast= 6.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.00553 0.01276 0.01408 0.01903 Eigenvalues --- 0.02756 0.02794 0.03414 0.04078 0.04750 Eigenvalues --- 0.04994 0.05564 0.05773 0.08045 0.08695 Eigenvalues --- 0.09463 0.09621 0.10131 0.10336 0.11810 Eigenvalues --- 0.12290 0.15367 0.15979 0.20145 0.20556 Eigenvalues --- 0.20885 0.27607 0.27792 0.30641 0.31142 Eigenvalues --- 0.31895 0.32468 0.32472 0.32848 0.33006 Eigenvalues --- 0.33011 0.33040 0.33055 0.34840 0.35490 Eigenvalues --- 0.36002 0.56015 RFO step: Lambda=-7.60906490D-03 EMin= 2.67693732D-03 Quartic linear search produced a step of 0.36252. Iteration 1 RMS(Cart)= 0.05374009 RMS(Int)= 0.00379292 Iteration 2 RMS(Cart)= 0.00346609 RMS(Int)= 0.00241201 Iteration 3 RMS(Cart)= 0.00000846 RMS(Int)= 0.00241199 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00241199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09260 -0.00003 -0.00021 0.00003 -0.00018 2.09242 R2 2.08884 0.00142 -0.00020 0.00565 0.00546 2.09430 R3 2.89353 0.00452 -0.00665 0.02403 0.01837 2.91191 R4 2.90689 -0.00236 -0.00146 -0.00746 -0.00829 2.89860 R5 2.07371 0.00078 -0.00568 0.00731 0.00162 2.07534 R6 2.13045 -0.00508 0.01351 -0.02998 -0.01647 2.11398 R7 2.95931 -0.01382 0.01754 -0.07902 -0.06081 2.89850 R8 2.04791 0.00077 -0.00032 0.00301 0.00269 2.05060 R9 2.51547 0.00411 -0.00460 0.01317 0.00745 2.52292 R10 2.82981 -0.00120 -0.00235 0.00105 -0.00265 2.82716 R11 2.06578 -0.00060 0.00616 -0.00680 -0.00064 2.06515 R12 2.84100 -0.00334 0.00171 -0.01668 -0.01500 2.82600 R13 2.08809 0.00099 -0.00081 0.00444 0.00363 2.09172 R14 2.10192 -0.00238 0.00071 -0.00989 -0.00918 2.09274 R15 2.09874 0.00119 -0.00044 0.00501 0.00457 2.10332 R16 2.08996 0.00004 -0.00013 0.00027 0.00014 2.09009 A1 1.85098 -0.00015 0.00053 -0.00349 -0.00304 1.84794 A2 1.89649 0.00036 -0.00060 0.01161 0.01092 1.90741 A3 1.91092 0.00041 0.00596 -0.01040 -0.00312 1.90781 A4 1.90432 0.00043 -0.00382 0.00149 -0.00191 1.90241 A5 1.88502 -0.00093 -0.00655 0.00210 -0.00542 1.87960 A6 2.00963 -0.00013 0.00427 -0.00160 0.00192 2.01155 A7 1.90319 0.00348 -0.00423 0.01352 -0.00218 1.90101 A8 1.85757 0.00005 -0.01470 0.04783 0.03313 1.89070 A9 2.07144 -0.00115 -0.01738 -0.00496 -0.02745 2.04399 A10 1.83653 -0.00036 -0.00470 0.01304 0.01257 1.84910 A11 1.98572 -0.00518 -0.02887 -0.06603 -0.09721 1.88851 A12 1.78563 0.00358 0.08565 0.00907 0.09545 1.88108 A13 2.14774 -0.00001 -0.00244 -0.00175 -0.00319 2.14455 A14 2.04199 -0.00068 -0.00024 -0.00809 -0.00741 2.03458 A15 2.09224 0.00067 0.00224 0.01078 0.01070 2.10294 A16 2.13568 -0.00083 -0.00681 0.00790 -0.00552 2.13017 A17 2.17841 -0.00394 -0.01433 -0.00443 -0.02742 2.15098 A18 1.95135 0.00540 0.03432 0.02299 0.05068 2.00203 A19 1.99257 0.00539 0.01694 0.01139 0.02712 2.01969 A20 1.89565 -0.00272 -0.00686 -0.01425 -0.01980 1.87585 A21 1.92259 -0.00191 0.00400 -0.01553 -0.01265 1.90994 A22 1.89376 -0.00202 -0.01710 0.00850 -0.00944 1.88432 A23 1.90699 -0.00023 0.00341 0.00389 0.00866 1.91564 A24 1.84634 0.00117 -0.00158 0.00591 0.00404 1.85038 A25 1.97194 -0.00068 0.00949 -0.01381 -0.00417 1.96777 A26 1.89758 -0.00026 -0.00507 0.00598 0.00015 1.89773 A27 1.91750 0.00070 0.00105 0.00098 0.00262 1.92012 A28 1.87980 -0.00023 -0.00646 0.00855 0.00191 1.88171 A29 1.94278 0.00059 0.00067 -0.00157 -0.00091 1.94186 A30 1.84920 -0.00012 -0.00055 0.00124 0.00072 1.84991 D1 -2.10194 -0.00358 -0.03119 -0.12099 -0.15297 -2.25491 D2 -0.12893 -0.00235 -0.04664 -0.07564 -0.12230 -0.25123 D3 1.86949 0.00160 0.04241 -0.03172 0.00982 1.87930 D4 -0.09119 -0.00333 -0.03296 -0.11804 -0.15168 -0.24286 D5 1.88183 -0.00210 -0.04841 -0.07269 -0.12101 1.76081 D6 -2.40294 0.00185 0.04064 -0.02876 0.01111 -2.39184 D7 2.03109 -0.00431 -0.04146 -0.11527 -0.15887 1.87223 D8 -2.27908 -0.00307 -0.05690 -0.06992 -0.12820 -2.40728 D9 -0.28066 0.00088 0.03214 -0.02599 0.00392 -0.27674 D10 -1.44690 -0.00131 -0.01061 0.01896 0.00749 -1.43941 D11 2.75047 -0.00042 -0.00514 0.01286 0.00761 2.75808 D12 0.73408 -0.00051 -0.00219 0.00747 0.00523 0.73931 D13 2.82824 -0.00084 -0.01088 0.02739 0.01560 2.84384 D14 0.74243 0.00005 -0.00541 0.02130 0.01572 0.75815 D15 -1.27395 -0.00004 -0.00247 0.01591 0.01333 -1.26062 D16 0.69555 -0.00061 -0.00386 0.02495 0.02087 0.71642 D17 -1.39026 0.00029 0.00161 0.01885 0.02099 -1.36927 D18 2.87654 0.00020 0.00456 0.01347 0.01861 2.89515 D19 -0.13858 -0.00294 -0.05029 -0.05240 -0.10348 -0.24206 D20 -2.25409 -0.00196 -0.03497 -0.06049 -0.09460 -2.34869 D21 2.01443 -0.00077 -0.03141 -0.05099 -0.08184 1.93259 D22 -2.41362 -0.00146 0.01800 0.00400 0.01620 -2.39742 D23 1.75405 -0.00047 0.03333 -0.00409 0.02508 1.77913 D24 -0.26061 0.00071 0.03689 0.00541 0.03784 -0.22277 D25 1.89831 -0.00088 -0.01631 0.01150 -0.00486 1.89345 D26 -0.21720 0.00010 -0.00098 0.00341 0.00401 -0.21318 D27 -2.23186 0.00129 0.00258 0.01291 0.01678 -2.21508 D28 0.03670 0.00113 0.01330 0.03826 0.04909 0.08578 D29 -2.88690 -0.00336 -0.05116 -0.12518 -0.17261 -3.05951 D30 -3.05013 0.00165 0.03251 0.01747 0.04685 -3.00328 D31 0.30945 -0.00285 -0.03196 -0.14597 -0.17484 0.13461 D32 2.45591 0.00193 0.02124 0.04015 0.06260 2.51851 D33 -1.73124 0.00104 0.01650 0.04490 0.06151 -1.66973 D34 0.28870 0.00107 0.01237 0.05056 0.06300 0.35170 D35 -0.73719 0.00147 0.00317 0.05986 0.06478 -0.67241 D36 1.35884 0.00057 -0.00156 0.06460 0.06369 1.42253 D37 -2.90440 0.00061 -0.00569 0.07027 0.06518 -2.83922 D38 0.14319 0.00401 0.05191 0.14512 0.19743 0.34062 D39 2.25975 0.00264 0.04241 0.14061 0.18293 2.44268 D40 -2.01823 0.00281 0.03294 0.15427 0.18716 -1.83108 D41 -2.80036 0.00048 -0.00027 -0.00211 -0.00406 -2.80442 D42 -0.68380 -0.00090 -0.00977 -0.00662 -0.01856 -0.70236 D43 1.32140 -0.00072 -0.01924 0.00704 -0.01434 1.30707 Item Value Threshold Converged? Maximum Force 0.013818 0.000450 NO RMS Force 0.002567 0.000300 NO Maximum Displacement 0.203948 0.001800 NO RMS Displacement 0.054243 0.001200 NO Predicted change in Energy=-5.496669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878777 0.688050 0.349409 2 1 0 -1.150198 0.790610 -0.719159 3 1 0 -1.659736 1.234895 0.914468 4 6 0 -0.922887 -0.800535 0.745121 5 1 0 -1.530927 -0.909762 1.653112 6 1 0 -1.464481 -1.361817 -0.056792 7 6 0 1.637852 0.543938 0.243338 8 1 0 2.495403 1.057314 -0.179224 9 6 0 1.629787 -0.767176 0.494994 10 1 0 2.518757 -1.388699 0.361900 11 6 0 0.420975 -1.501174 0.981216 12 1 0 0.382580 -2.477726 0.461519 13 1 0 0.531617 -1.732469 2.058559 14 6 0 0.459704 1.393099 0.602663 15 1 0 0.534864 1.639059 1.685569 16 1 0 0.484897 2.360928 0.067900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107260 0.000000 3 H 1.108255 1.767981 0.000000 4 C 1.540914 2.174287 2.171312 0.000000 5 H 2.162855 2.943448 2.271946 1.098222 0.000000 6 H 2.170254 2.273861 2.779278 1.118671 1.769899 7 C 2.522983 2.959810 3.435393 2.935436 3.760568 8 H 3.435244 3.695006 4.300334 3.998840 4.841299 9 C 2.903751 3.410158 3.873655 2.565116 3.369225 10 H 3.981994 4.402193 4.964713 3.512507 4.277447 11 C 2.623212 3.257627 3.438006 1.533820 2.147356 12 H 3.409651 3.798081 4.261428 2.144211 2.745890 13 H 3.281663 4.112194 3.862152 2.170070 2.257283 14 C 1.533873 2.168408 2.148087 2.596899 3.220128 15 H 2.165208 3.056472 2.360977 2.993510 3.281011 16 H 2.176551 2.399770 2.565946 3.526376 4.156182 6 7 8 9 10 6 H 0.000000 7 C 3.653280 0.000000 8 H 4.641968 1.085129 0.000000 9 C 3.198837 1.335072 2.128996 0.000000 10 H 4.005273 2.127237 2.505262 1.092828 0.000000 11 C 2.156809 2.491534 3.492239 1.495457 2.190180 12 H 2.219354 3.279293 4.167862 2.117221 2.399824 13 H 2.931979 3.114612 4.080075 2.140677 2.635441 14 C 3.424461 1.496069 2.206393 2.459161 3.469303 15 H 4.004805 2.120355 2.767598 2.899361 3.854251 16 H 4.204099 2.159059 2.408862 3.358305 4.275830 11 12 13 14 15 11 C 0.000000 12 H 1.106893 0.000000 13 H 1.107432 1.768659 0.000000 14 C 2.919182 3.874165 3.448765 0.000000 15 H 3.220272 4.297605 3.392099 1.113028 0.000000 16 H 3.969139 4.855715 4.552010 1.106028 1.772130 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 -0.678928 -1.265002 -0.195791 2 1 0 -0.933083 -1.482693 -1.251272 3 1 0 -1.051462 -2.128771 0.390168 4 6 0 0.852597 -1.181525 -0.047874 5 1 0 1.165790 -1.827272 0.783398 6 1 0 1.319014 -1.616036 -0.967157 7 6 0 -0.781785 1.255199 -0.137034 8 1 0 -1.433479 2.079667 -0.407317 9 6 0 0.548248 1.364941 -0.099833 10 1 0 1.056296 2.318369 -0.264562 11 6 0 1.458818 0.210181 0.171795 12 1 0 2.334651 0.300938 -0.498944 13 1 0 1.855324 0.280680 1.203405 14 6 0 -1.449641 -0.021601 0.265425 15 1 0 -1.517638 -0.034865 1.376295 16 1 0 -2.491271 -0.063175 -0.104138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6121502 4.5515345 2.4990638 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 146.0535746454 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS final opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994768 0.000750 0.002823 -0.102115 Ang= 11.73 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) = 0.130894260309E-03 A.U. after 13 cycles NFock= 12 Conv=0.22D-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 -0.001280170 -0.000644703 0.000035319 2 1 0.001192476 -0.000688021 -0.000042109 3 1 -0.001485955 -0.000767472 -0.001086473 4 6 -0.003113514 0.002412443 -0.006031947 5 1 -0.003187241 -0.000174483 0.003241476 6 1 0.001196291 0.003439260 0.003375186 7 6 0.000065268 0.000176890 0.002678272 8 1 0.000578452 0.000262498 0.000831960 9 6 0.003814229 -0.002054456 -0.001102312 10 1 -0.002040050 0.001018307 -0.002156345 11 6 0.001906510 -0.000832576 -0.001501322 12 1 0.000869722 -0.003877372 0.000538175 13 1 0.001459898 0.000784030 0.001136411 14 6 -0.000294745 0.000326833 0.000586400 15 1 0.000652860 0.000767611 -0.000036549 16 1 -0.000334031 -0.000148791 -0.000466145 ------------------------------------------------------------------- Cartesian Forces: Max 0.006031947 RMS 0.001892519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006551781 RMS 0.001282405 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= -5.06D-03 DEPred=-5.50D-03 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 6.14D-01 DXNew= 8.4853D-01 1.8413D+00 Trust test= 9.21D-01 RLast= 6.14D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00271 0.00557 0.01076 0.01430 0.01888 Eigenvalues --- 0.02764 0.03060 0.03656 0.04073 0.04705 Eigenvalues --- 0.05004 0.05567 0.05774 0.07929 0.08746 Eigenvalues --- 0.09425 0.09617 0.10102 0.10216 0.12047 Eigenvalues --- 0.12347 0.15563 0.15982 0.20222 0.20817 Eigenvalues --- 0.20910 0.27501 0.27710 0.30994 0.31541 Eigenvalues --- 0.32301 0.32468 0.32747 0.32850 0.33011 Eigenvalues --- 0.33015 0.33054 0.33575 0.35467 0.35551 Eigenvalues --- 0.36221 0.55914 RFO step: Lambda=-1.98871400D-03 EMin= 2.70536467D-03 Quartic linear search produced a step of 0.06785. Iteration 1 RMS(Cart)= 0.04495726 RMS(Int)= 0.00122445 Iteration 2 RMS(Cart)= 0.00145986 RMS(Int)= 0.00039537 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00039537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09242 -0.00032 -0.00001 -0.00100 -0.00102 2.09140 R2 2.09430 0.00011 0.00037 0.00074 0.00111 2.09541 R3 2.91191 -0.00175 0.00125 -0.00679 -0.00531 2.90659 R4 2.89860 0.00127 -0.00056 0.00337 0.00292 2.90152 R5 2.07534 0.00446 0.00011 0.01398 0.01409 2.08943 R6 2.11398 -0.00472 -0.00112 -0.01591 -0.01703 2.09696 R7 2.89850 0.00655 -0.00413 0.01833 0.01430 2.91280 R8 2.05060 0.00026 0.00018 0.00094 0.00112 2.05172 R9 2.52292 0.00060 0.00051 0.00244 0.00272 2.52564 R10 2.82716 0.00103 -0.00018 0.00431 0.00402 2.83118 R11 2.06515 -0.00198 -0.00004 -0.00575 -0.00579 2.05936 R12 2.82600 0.00131 -0.00102 0.00363 0.00248 2.82848 R13 2.09172 0.00314 0.00025 0.01004 0.01029 2.10201 R14 2.09274 0.00109 -0.00062 0.00280 0.00218 2.09492 R15 2.10332 0.00018 0.00031 0.00089 0.00120 2.10452 R16 2.09009 0.00009 0.00001 0.00028 0.00029 2.09038 A1 1.84794 -0.00004 -0.00021 0.00048 0.00014 1.84808 A2 1.90741 -0.00019 0.00074 -0.00603 -0.00498 1.90243 A3 1.90781 0.00011 -0.00021 -0.00624 -0.00621 1.90160 A4 1.90241 -0.00055 -0.00013 0.00021 0.00030 1.90270 A5 1.87960 0.00081 -0.00037 0.01863 0.01858 1.89818 A6 2.01155 -0.00013 0.00013 -0.00615 -0.00708 2.00447 A7 1.90101 -0.00074 -0.00015 0.00222 0.00177 1.90278 A8 1.89070 -0.00072 0.00225 -0.01174 -0.00913 1.88157 A9 2.04399 0.00032 -0.00186 -0.00658 -0.00947 2.03452 A10 1.84910 -0.00023 0.00085 -0.00412 -0.00324 1.84586 A11 1.88851 0.00120 -0.00660 0.00964 0.00317 1.89167 A12 1.88108 0.00011 0.00648 0.01066 0.01739 1.89848 A13 2.14455 -0.00078 -0.00022 -0.00366 -0.00366 2.14089 A14 2.03458 -0.00072 -0.00050 -0.00340 -0.00369 2.03089 A15 2.10294 0.00153 0.00073 0.00919 0.00847 2.11141 A16 2.13017 0.00013 -0.00037 -0.00093 -0.00138 2.12878 A17 2.15098 -0.00111 -0.00186 -0.00777 -0.01145 2.13953 A18 2.00203 0.00098 0.00344 0.00862 0.01195 2.01398 A19 2.01969 -0.00074 0.00184 -0.00253 -0.00195 2.01774 A20 1.87585 0.00099 -0.00134 0.01914 0.01819 1.89404 A21 1.90994 0.00122 -0.00086 -0.00045 -0.00136 1.90858 A22 1.88432 0.00027 -0.00064 0.01329 0.01271 1.89703 A23 1.91564 -0.00109 0.00059 -0.02289 -0.02184 1.89380 A24 1.85038 -0.00063 0.00027 -0.00564 -0.00545 1.84493 A25 1.96777 0.00011 -0.00028 -0.00675 -0.00800 1.95976 A26 1.89773 0.00050 0.00001 0.01366 0.01364 1.91137 A27 1.92012 -0.00028 0.00018 -0.00728 -0.00666 1.91347 A28 1.88171 -0.00005 0.00013 0.00865 0.00914 1.89085 A29 1.94186 -0.00016 -0.00006 -0.00684 -0.00682 1.93504 A30 1.84991 -0.00010 0.00005 -0.00003 -0.00005 1.84986 D1 -2.25491 0.00013 -0.01038 -0.08535 -0.09589 -2.35080 D2 -0.25123 -0.00091 -0.00830 -0.09528 -0.10361 -0.35484 D3 1.87930 -0.00112 0.00067 -0.09531 -0.09460 1.78470 D4 -0.24286 -0.00032 -0.01029 -0.08796 -0.09827 -0.34113 D5 1.76081 -0.00136 -0.00821 -0.09789 -0.10599 1.65483 D6 -2.39184 -0.00157 0.00075 -0.09792 -0.09698 -2.48881 D7 1.87223 0.00023 -0.01078 -0.06777 -0.07873 1.79350 D8 -2.40728 -0.00081 -0.00870 -0.07769 -0.08644 -2.49372 D9 -0.27674 -0.00102 0.00027 -0.07773 -0.07744 -0.35418 D10 -1.43941 0.00059 0.00051 0.06909 0.06961 -1.36980 D11 2.75808 0.00025 0.00052 0.05329 0.05398 2.81206 D12 0.73931 0.00024 0.00035 0.04959 0.05002 0.78933 D13 2.84384 0.00015 0.00106 0.06182 0.06276 2.90660 D14 0.75815 -0.00019 0.00107 0.04602 0.04714 0.80528 D15 -1.26062 -0.00020 0.00090 0.04232 0.04318 -1.21744 D16 0.71642 0.00033 0.00142 0.05161 0.05311 0.76953 D17 -1.36927 -0.00001 0.00142 0.03582 0.03748 -1.33179 D18 2.89515 -0.00001 0.00126 0.03212 0.03352 2.92867 D19 -0.24206 0.00055 -0.00702 0.02410 0.01692 -0.22513 D20 -2.34869 -0.00006 -0.00642 -0.00566 -0.01216 -2.36085 D21 1.93259 -0.00047 -0.00555 -0.00901 -0.01480 1.91780 D22 -2.39742 0.00030 0.00110 0.01792 0.01887 -2.37855 D23 1.77913 -0.00031 0.00170 -0.01184 -0.01022 1.76891 D24 -0.22277 -0.00072 0.00257 -0.01518 -0.01285 -0.23562 D25 1.89345 -0.00008 -0.00033 0.01253 0.01213 1.90559 D26 -0.21318 -0.00069 0.00027 -0.01723 -0.01695 -0.23014 D27 -2.21508 -0.00110 0.00114 -0.02057 -0.01959 -2.23467 D28 0.08578 -0.00067 0.00333 -0.01768 -0.01451 0.07127 D29 -3.05951 -0.00066 -0.01171 -0.04691 -0.05806 -3.11757 D30 -3.00328 -0.00136 0.00318 -0.06756 -0.06482 -3.06810 D31 0.13461 -0.00134 -0.01186 -0.09679 -0.10837 0.02624 D32 2.51851 -0.00022 0.00425 -0.01104 -0.00644 2.51207 D33 -1.66973 0.00043 0.00417 0.00763 0.01177 -1.65796 D34 0.35170 0.00019 0.00427 0.00894 0.01332 0.36502 D35 -0.67241 0.00042 0.00440 0.03576 0.04080 -0.63161 D36 1.42253 0.00107 0.00432 0.05443 0.05901 1.48154 D37 -2.83922 0.00083 0.00442 0.05574 0.06056 -2.77866 D38 0.34062 0.00049 0.01340 0.06654 0.07962 0.42024 D39 2.44268 0.00148 0.01241 0.09953 0.11169 2.55437 D40 -1.83108 0.00031 0.01270 0.08809 0.10058 -1.73049 D41 -2.80442 0.00050 -0.00028 0.03925 0.03870 -2.76572 D42 -0.70236 0.00150 -0.00126 0.07225 0.07077 -0.63159 D43 1.30707 0.00033 -0.00097 0.06080 0.05967 1.36673 Item Value Threshold Converged? Maximum Force 0.006552 0.000450 NO RMS Force 0.001282 0.000300 NO Maximum Displacement 0.193180 0.001800 NO RMS Displacement 0.045115 0.001200 NO Predicted change in Energy=-1.174473D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873312 0.680581 0.329387 2 1 0 -1.078584 0.747945 -0.756044 3 1 0 -1.694577 1.233687 0.828521 4 6 0 -0.929440 -0.795232 0.759024 5 1 0 -1.515384 -0.876580 1.693141 6 1 0 -1.507347 -1.350366 -0.008568 7 6 0 1.641951 0.548772 0.275286 8 1 0 2.503881 1.075138 -0.123223 9 6 0 1.622808 -0.776270 0.448935 10 1 0 2.499180 -1.395737 0.259674 11 6 0 0.423079 -1.503704 0.970280 12 1 0 0.376329 -2.505273 0.488650 13 1 0 0.571419 -1.697351 2.051693 14 6 0 0.454472 1.390255 0.630810 15 1 0 0.508879 1.632151 1.716522 16 1 0 0.486075 2.360521 0.100504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106722 0.000000 3 H 1.108845 1.768118 0.000000 4 C 1.538104 2.167734 2.169510 0.000000 5 H 2.167218 2.971260 2.287554 1.105678 0.000000 6 H 2.154289 2.268362 2.722701 1.109661 1.766452 7 C 2.519296 2.916269 3.450739 2.941496 3.743088 8 H 3.430155 3.652612 4.307899 4.008033 4.823160 9 C 2.892633 3.327571 3.897314 2.571086 3.377331 10 H 3.961018 4.292721 4.982475 3.516446 4.294308 11 C 2.619633 3.210158 3.463794 1.541385 2.161817 12 H 3.425878 3.774846 4.287655 2.168496 2.771646 13 H 3.272331 4.072514 3.901522 2.176555 2.270897 14 C 1.535417 2.164761 2.163796 2.589981 3.185502 15 H 2.177173 3.068460 2.408845 2.979555 3.223650 16 H 2.173135 2.404628 2.560274 3.520810 4.125670 6 7 8 9 10 6 H 0.000000 7 C 3.688547 0.000000 8 H 4.688941 1.085722 0.000000 9 C 3.215085 1.336509 2.128701 0.000000 10 H 4.015753 2.125135 2.500371 1.089764 0.000000 11 C 2.169839 2.486227 3.489400 1.496767 2.197001 12 H 2.264790 3.312780 4.209538 2.131839 2.406241 13 H 2.947261 3.057242 4.018876 2.126651 2.649258 14 C 3.430531 1.498198 2.206341 2.468181 3.475676 15 H 3.992056 2.129489 2.770371 2.940767 3.905357 16 H 4.213823 2.156162 2.402874 3.354553 4.264668 11 12 13 14 15 11 C 0.000000 12 H 1.112337 0.000000 13 H 1.108583 1.770282 0.000000 14 C 2.913970 3.898904 3.400867 0.000000 15 H 3.224565 4.317814 3.346914 1.113662 0.000000 16 H 3.961402 4.882484 4.503415 1.106182 1.772726 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 -0.659610 -1.263999 -0.227609 2 1 0 -0.874671 -1.410039 -1.303367 3 1 0 -1.040660 -2.170983 0.283974 4 6 0 0.863152 -1.178667 -0.028414 5 1 0 1.149335 -1.806675 0.835432 6 1 0 1.347533 -1.643007 -0.912219 7 6 0 -0.796321 1.248729 -0.107774 8 1 0 -1.464095 2.068006 -0.356079 9 6 0 0.534468 1.369069 -0.135627 10 1 0 1.023570 2.319605 -0.347393 11 6 0 1.453600 0.230118 0.177899 12 1 0 2.366875 0.325857 -0.449840 13 1 0 1.797920 0.334207 1.226501 14 6 0 -1.445614 -0.045429 0.277157 15 1 0 -1.518849 -0.083983 1.387740 16 1 0 -2.485002 -0.091907 -0.098545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6001677 4.5553892 2.5055074 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 146.0303414216 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS final opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.001302 0.002542 -0.005789 Ang= -0.74 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) = -0.129642956873E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-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 -0.000048165 0.000310063 0.000326782 2 1 0.000810434 -0.000129889 -0.000614969 3 1 0.000152649 -0.000384667 -0.000963702 4 6 0.000274821 0.000572089 -0.000160867 5 1 -0.000263666 -0.000052626 0.000623671 6 1 0.000466043 -0.000159528 0.000958059 7 6 -0.001289668 -0.000850211 -0.000669582 8 1 0.000378947 0.000175452 0.000909837 9 6 0.001741495 0.001539373 0.001439586 10 1 -0.001504352 0.000067835 -0.001699239 11 6 -0.000764151 -0.002060390 -0.003123124 12 1 -0.000196609 0.000399158 0.001199723 13 1 0.000273574 0.000400348 0.000988855 14 6 0.000080666 0.000074564 0.001872823 15 1 0.000016021 -0.000168298 -0.000974010 16 1 -0.000128040 0.000266725 -0.000113846 ------------------------------------------------------------------- Cartesian Forces: Max 0.003123124 RMS 0.000945436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000985337 RMS 0.000453557 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= -1.43D-03 DEPred=-1.17D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 1.4270D+00 1.2584D+00 Trust test= 1.22D+00 RLast= 4.19D-01 DXMaxT set to 1.26D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00482 0.00997 0.01435 0.01928 Eigenvalues --- 0.02783 0.03092 0.03563 0.04146 0.04704 Eigenvalues --- 0.05016 0.05550 0.05755 0.07883 0.08689 Eigenvalues --- 0.09381 0.09586 0.09983 0.10490 0.11974 Eigenvalues --- 0.12240 0.15590 0.16005 0.20042 0.20581 Eigenvalues --- 0.21154 0.27440 0.27639 0.30917 0.31610 Eigenvalues --- 0.32254 0.32412 0.32635 0.32853 0.32955 Eigenvalues --- 0.33013 0.33046 0.34285 0.35434 0.35500 Eigenvalues --- 0.39129 0.55969 RFO step: Lambda=-7.58508048D-04 EMin= 2.23650620D-03 Quartic linear search produced a step of 0.68116. Iteration 1 RMS(Cart)= 0.06517498 RMS(Int)= 0.00239238 Iteration 2 RMS(Cart)= 0.00282408 RMS(Int)= 0.00079102 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00079102 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09140 0.00044 -0.00069 0.00249 0.00180 2.09320 R2 2.09541 -0.00074 0.00076 -0.00381 -0.00305 2.09236 R3 2.90659 0.00020 -0.00362 0.00148 -0.00225 2.90435 R4 2.90152 -0.00038 0.00199 -0.00500 -0.00319 2.89833 R5 2.08943 0.00067 0.00960 -0.00171 0.00789 2.09731 R6 2.09696 -0.00083 -0.01160 0.00187 -0.00972 2.08723 R7 2.91280 -0.00054 0.00974 -0.00825 0.00156 2.91436 R8 2.05172 0.00005 0.00076 -0.00008 0.00068 2.05240 R9 2.52564 -0.00078 0.00185 -0.00240 -0.00044 2.52520 R10 2.83118 -0.00053 0.00274 -0.00458 -0.00189 2.82929 R11 2.05936 -0.00095 -0.00394 -0.00209 -0.00603 2.05332 R12 2.82848 0.00038 0.00169 0.00251 0.00435 2.83283 R13 2.10201 -0.00087 0.00701 -0.00762 -0.00061 2.10140 R14 2.09492 0.00093 0.00148 0.00364 0.00512 2.10004 R15 2.10452 -0.00099 0.00082 -0.00515 -0.00434 2.10018 R16 2.09038 0.00028 0.00020 0.00128 0.00148 2.09186 A1 1.84808 0.00005 0.00010 0.00300 0.00265 1.85073 A2 1.90243 0.00019 -0.00339 0.00491 0.00226 1.90470 A3 1.90160 -0.00018 -0.00423 -0.00219 -0.00571 1.89589 A4 1.90270 -0.00015 0.00020 0.00360 0.00481 1.90751 A5 1.89818 0.00002 0.01266 0.00103 0.01480 1.91299 A6 2.00447 0.00008 -0.00483 -0.00939 -0.01742 1.98705 A7 1.90278 -0.00021 0.00120 0.00141 0.00324 1.90602 A8 1.88157 0.00053 -0.00622 0.01095 0.00573 1.88730 A9 2.03452 0.00021 -0.00645 -0.00588 -0.01492 2.01960 A10 1.84586 -0.00005 -0.00221 0.00007 -0.00258 1.84328 A11 1.89167 0.00038 0.00216 0.00010 0.00292 1.89459 A12 1.89848 -0.00089 0.01185 -0.00614 0.00658 1.90506 A13 2.14089 -0.00024 -0.00250 0.00215 0.00036 2.14124 A14 2.03089 -0.00033 -0.00252 0.00149 -0.00031 2.03058 A15 2.11141 0.00057 0.00577 -0.00367 -0.00018 2.11122 A16 2.12878 0.00018 -0.00094 0.00295 0.00269 2.13147 A17 2.13953 0.00014 -0.00780 0.00088 -0.00876 2.13077 A18 2.01398 -0.00030 0.00814 -0.00280 0.00600 2.01998 A19 2.01774 -0.00070 -0.00133 -0.00451 -0.00825 2.00948 A20 1.89404 -0.00016 0.01239 -0.00033 0.01284 1.90688 A21 1.90858 0.00047 -0.00093 -0.00419 -0.00520 1.90339 A22 1.89703 0.00083 0.00866 0.01301 0.02208 1.91911 A23 1.89380 -0.00023 -0.01488 -0.00378 -0.01799 1.87581 A24 1.84493 -0.00017 -0.00371 0.00033 -0.00346 1.84147 A25 1.95976 -0.00074 -0.00545 -0.01776 -0.02577 1.93399 A26 1.91137 0.00022 0.00929 0.00453 0.01415 1.92552 A27 1.91347 0.00016 -0.00453 0.00200 -0.00166 1.91180 A28 1.89085 0.00046 0.00623 0.00810 0.01522 1.90607 A29 1.93504 0.00006 -0.00465 0.00154 -0.00267 1.93237 A30 1.84986 -0.00012 -0.00004 0.00297 0.00262 1.85248 D1 -2.35080 -0.00033 -0.06532 -0.08487 -0.15065 -2.50146 D2 -0.35484 -0.00021 -0.07057 -0.07834 -0.14900 -0.50384 D3 1.78470 -0.00082 -0.06444 -0.08182 -0.14626 1.63844 D4 -0.34113 -0.00025 -0.06694 -0.07669 -0.14363 -0.48476 D5 1.65483 -0.00013 -0.07219 -0.07016 -0.14197 1.51285 D6 -2.48881 -0.00074 -0.06606 -0.07364 -0.13923 -2.62805 D7 1.79350 -0.00029 -0.05363 -0.07917 -0.13291 1.66059 D8 -2.49372 -0.00017 -0.05888 -0.07264 -0.13126 -2.62498 D9 -0.35418 -0.00078 -0.05275 -0.07612 -0.12852 -0.48270 D10 -1.36980 0.00036 0.04742 0.07186 0.11922 -1.25058 D11 2.81206 0.00011 0.03677 0.07012 0.10742 2.91948 D12 0.78933 0.00003 0.03407 0.06284 0.09708 0.88641 D13 2.90660 0.00039 0.04275 0.06893 0.11119 3.01779 D14 0.80528 0.00014 0.03211 0.06718 0.09939 0.90467 D15 -1.21744 0.00006 0.02941 0.05990 0.08905 -1.12840 D16 0.76953 0.00052 0.03617 0.06999 0.10591 0.87544 D17 -1.33179 0.00027 0.02553 0.06825 0.09411 -1.23768 D18 2.92867 0.00020 0.02283 0.06097 0.08377 3.01243 D19 -0.22513 0.00031 0.01153 0.03778 0.04906 -0.17607 D20 -2.36085 -0.00017 -0.00828 0.02412 0.01567 -2.34519 D21 1.91780 -0.00013 -0.01008 0.02614 0.01562 1.93341 D22 -2.37855 0.00012 0.01285 0.04010 0.05317 -2.32538 D23 1.76891 -0.00035 -0.00696 0.02645 0.01978 1.78869 D24 -0.23562 -0.00032 -0.00876 0.02847 0.01973 -0.21590 D25 1.90559 0.00044 0.00826 0.04317 0.05121 1.95680 D26 -0.23014 -0.00003 -0.01155 0.02952 0.01782 -0.21232 D27 -2.23467 0.00001 -0.01334 0.03154 0.01777 -2.21690 D28 0.07127 -0.00086 -0.00988 -0.05538 -0.06525 0.00602 D29 -3.11757 -0.00045 -0.03955 -0.02824 -0.06714 3.09847 D30 -3.06810 -0.00075 -0.04415 -0.04172 -0.08629 3.12879 D31 0.02624 -0.00033 -0.07382 -0.01457 -0.08819 -0.06194 D32 2.51207 0.00001 -0.00439 -0.01089 -0.01459 2.49748 D33 -1.65796 0.00013 0.00802 -0.01098 -0.00317 -1.66114 D34 0.36502 0.00029 0.00907 -0.00182 0.00748 0.37250 D35 -0.63161 -0.00009 0.02779 -0.02372 0.00517 -0.62644 D36 1.48154 0.00003 0.04019 -0.02381 0.01659 1.49813 D37 -2.77866 0.00018 0.04125 -0.01465 0.02725 -2.75141 D38 0.42024 0.00029 0.05423 0.00978 0.06331 0.48355 D39 2.55437 0.00025 0.07608 0.01633 0.09186 2.64623 D40 -1.73049 0.00036 0.06851 0.02153 0.08958 -1.64091 D41 -2.76572 0.00069 0.02636 0.03540 0.06148 -2.70424 D42 -0.63159 0.00065 0.04821 0.04195 0.09003 -0.54156 D43 1.36673 0.00076 0.04064 0.04715 0.08775 1.45449 Item Value Threshold Converged? Maximum Force 0.000985 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.267411 0.001800 NO RMS Displacement 0.065611 0.001200 NO Predicted change in Energy=-6.908861D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.856261 0.667596 0.291432 2 1 0 -0.959433 0.681884 -0.811337 3 1 0 -1.721704 1.233710 0.687013 4 6 0 -0.931445 -0.785774 0.785568 5 1 0 -1.473245 -0.814679 1.753756 6 1 0 -1.557243 -1.357655 0.077554 7 6 0 1.636398 0.557639 0.300179 8 1 0 2.504019 1.098800 -0.065820 9 6 0 1.606617 -0.774479 0.401242 10 1 0 2.455940 -1.393920 0.126329 11 6 0 0.422021 -1.504421 0.959036 12 1 0 0.357553 -2.520686 0.512241 13 1 0 0.610107 -1.667386 2.042104 14 6 0 0.445039 1.385127 0.671028 15 1 0 0.468148 1.590643 1.762984 16 1 0 0.482918 2.372138 0.171282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107676 0.000000 3 H 1.107231 1.769356 0.000000 4 C 1.536915 2.169080 2.170837 0.000000 5 H 2.171681 3.013869 2.322837 1.109851 0.000000 6 H 2.153778 2.303741 2.667144 1.104516 1.763953 7 C 2.495099 2.826525 3.447254 2.938398 3.696758 8 H 3.406618 3.567227 4.294378 4.009849 4.773979 9 C 2.856117 3.189977 3.897717 2.567020 3.363994 10 H 3.904841 4.105235 4.967043 3.504115 4.292147 11 C 2.607175 3.134097 3.488111 1.542212 2.167800 12 H 3.418661 3.707124 4.295270 2.178565 2.793499 13 H 3.266073 4.015551 3.961057 2.175432 2.269495 14 C 1.533730 2.159745 2.172086 2.573061 3.113079 15 H 2.184386 3.080740 2.465880 2.926015 3.091063 16 H 2.171014 2.429583 2.534237 3.514282 4.060370 6 7 8 9 10 6 H 0.000000 7 C 3.730584 0.000000 8 H 4.748534 1.086082 0.000000 9 C 3.233400 1.336278 2.129002 0.000000 10 H 4.013644 2.123784 2.500577 1.086571 0.000000 11 C 2.171644 2.482115 3.487377 1.499072 2.200554 12 H 2.282113 3.340135 4.247605 2.149819 2.412832 13 H 2.941564 3.006379 3.960054 2.117249 2.674337 14 C 3.447347 1.497198 2.205521 2.466971 3.473259 15 H 3.954156 2.138155 2.780504 2.957069 3.941774 16 H 4.252340 2.153958 2.400511 3.349145 4.251827 11 12 13 14 15 11 C 0.000000 12 H 1.112014 0.000000 13 H 1.111292 1.769854 0.000000 14 C 2.903958 3.910019 3.350363 0.000000 15 H 3.198107 4.298793 3.273044 1.111368 0.000000 16 H 3.956258 4.906291 4.453528 1.106965 1.773265 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 -0.532632 -1.295491 -0.279174 2 1 0 -0.694621 -1.341645 -1.373969 3 1 0 -0.851148 -2.278364 0.118907 4 6 0 0.965381 -1.095695 0.000371 5 1 0 1.247287 -1.669770 0.907419 6 1 0 1.533813 -1.552559 -0.829156 7 6 0 -0.912915 1.162513 -0.081380 8 1 0 -1.662906 1.918111 -0.296227 9 6 0 0.398745 1.402257 -0.169185 10 1 0 0.790497 2.374049 -0.456910 11 6 0 1.422958 0.365740 0.182715 12 1 0 2.351812 0.535210 -0.404727 13 1 0 1.709332 0.526496 1.244373 14 6 0 -1.424572 -0.191341 0.301881 15 1 0 -1.461476 -0.268092 1.409981 16 1 0 -2.464382 -0.331330 -0.051062 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6369440 4.5555219 2.5359598 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 146.2423976871 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS final opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998876 -0.002659 0.002141 -0.047284 Ang= -5.43 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) = -0.210550866527E-02 A.U. after 12 cycles NFock= 11 Conv=0.69D-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 -0.001359906 -0.000306799 -0.000197471 2 1 0.000213350 -0.000224141 -0.000403200 3 1 0.000304165 -0.000112814 -0.000443490 4 6 0.000057141 0.000482598 0.002612358 5 1 0.000971818 0.000246746 -0.000964347 6 1 -0.000613395 -0.001268890 -0.000612718 7 6 0.000861747 0.000006046 -0.001717424 8 1 0.000043654 -0.000112842 0.000026331 9 6 0.000097642 0.000098860 0.001739118 10 1 -0.000129332 -0.000591248 -0.000361717 11 6 -0.000297822 -0.001641154 -0.001915125 12 1 0.000035186 0.001992687 0.000474374 13 1 -0.000188599 -0.000179951 0.000345017 14 6 0.000256786 0.001587963 0.001588000 15 1 -0.000294136 -0.000396237 -0.000606776 16 1 0.000041702 0.000419176 0.000437071 ------------------------------------------------------------------- Cartesian Forces: Max 0.002612358 RMS 0.000890601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002013745 RMS 0.000443321 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= -8.09D-04 DEPred=-6.91D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.91D-01 DXNew= 2.1163D+00 1.7722D+00 Trust test= 1.17D+00 RLast= 5.91D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00162 0.00518 0.01166 0.01447 0.01886 Eigenvalues --- 0.02818 0.03168 0.03584 0.04293 0.04719 Eigenvalues --- 0.05058 0.05582 0.05789 0.07736 0.08526 Eigenvalues --- 0.09170 0.09471 0.09717 0.10396 0.11865 Eigenvalues --- 0.12117 0.15592 0.16007 0.19702 0.20289 Eigenvalues --- 0.21152 0.27492 0.27716 0.31208 0.31618 Eigenvalues --- 0.32249 0.32470 0.32670 0.32868 0.33007 Eigenvalues --- 0.33018 0.33087 0.34725 0.35494 0.35803 Eigenvalues --- 0.39015 0.56026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.63859856D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29347 -0.29347 Iteration 1 RMS(Cart)= 0.04471539 RMS(Int)= 0.00124298 Iteration 2 RMS(Cart)= 0.00142174 RMS(Int)= 0.00047069 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00047069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09320 0.00038 0.00053 0.00116 0.00169 2.09489 R2 2.09236 -0.00045 -0.00089 -0.00145 -0.00235 2.09002 R3 2.90435 0.00042 -0.00066 -0.00073 -0.00178 2.90257 R4 2.89833 0.00141 -0.00094 0.00567 0.00449 2.90282 R5 2.09731 -0.00132 0.00231 -0.00384 -0.00153 2.09578 R6 2.08723 0.00140 -0.00285 0.00433 0.00148 2.08871 R7 2.91436 -0.00071 0.00046 0.00126 0.00164 2.91600 R8 2.05240 -0.00003 0.00020 -0.00008 0.00012 2.05252 R9 2.52520 0.00066 -0.00013 0.00244 0.00269 2.52789 R10 2.82929 0.00142 -0.00055 0.00587 0.00540 2.83469 R11 2.05332 0.00033 -0.00177 0.00093 -0.00084 2.05248 R12 2.83283 -0.00027 0.00128 0.00121 0.00280 2.83563 R13 2.10140 -0.00201 -0.00018 -0.00635 -0.00653 2.09487 R14 2.10004 0.00033 0.00150 0.00140 0.00290 2.10294 R15 2.10018 -0.00068 -0.00127 -0.00220 -0.00348 2.09671 R16 2.09186 0.00018 0.00043 0.00059 0.00102 2.09289 A1 1.85073 0.00000 0.00078 0.00168 0.00211 1.85284 A2 1.90470 0.00000 0.00066 0.00011 0.00123 1.90593 A3 1.89589 0.00009 -0.00168 0.00230 0.00112 1.89701 A4 1.90751 0.00005 0.00141 0.00313 0.00535 1.91286 A5 1.91299 -0.00006 0.00434 0.00346 0.00856 1.92155 A6 1.98705 -0.00008 -0.00511 -0.00991 -0.01720 1.96985 A7 1.90602 -0.00002 0.00095 0.00022 0.00168 1.90770 A8 1.88730 0.00035 0.00168 0.00452 0.00685 1.89415 A9 2.01960 0.00008 -0.00438 -0.00442 -0.01075 2.00885 A10 1.84328 0.00008 -0.00076 0.00161 0.00055 1.84383 A11 1.89459 0.00004 0.00086 0.00225 0.00363 1.89823 A12 1.90506 -0.00052 0.00193 -0.00366 -0.00107 1.90399 A13 2.14124 0.00008 0.00010 0.00086 0.00131 2.14255 A14 2.03058 0.00031 -0.00009 0.00294 0.00319 2.03377 A15 2.11122 -0.00039 -0.00005 -0.00379 -0.00461 2.10662 A16 2.13147 0.00034 0.00079 0.00246 0.00343 2.13490 A17 2.13077 0.00025 -0.00257 0.00304 -0.00003 2.13075 A18 2.01998 -0.00058 0.00176 -0.00473 -0.00279 2.01718 A19 2.00948 0.00041 -0.00242 0.00310 -0.00053 2.00896 A20 1.90688 -0.00031 0.00377 0.00016 0.00437 1.91125 A21 1.90339 -0.00016 -0.00153 -0.00222 -0.00367 1.89972 A22 1.91911 -0.00004 0.00648 -0.00103 0.00571 1.92482 A23 1.87581 -0.00006 -0.00528 -0.00045 -0.00536 1.87045 A24 1.84147 0.00014 -0.00102 0.00017 -0.00094 1.84053 A25 1.93399 -0.00045 -0.00756 -0.00961 -0.01855 1.91545 A26 1.92552 -0.00017 0.00415 -0.00232 0.00206 1.92758 A27 1.91180 0.00031 -0.00049 0.00563 0.00565 1.91746 A28 1.90607 0.00035 0.00447 0.00237 0.00718 1.91325 A29 1.93237 0.00011 -0.00078 0.00489 0.00454 1.93691 A30 1.85248 -0.00014 0.00077 -0.00053 0.00002 1.85250 D1 -2.50146 -0.00018 -0.04421 -0.06743 -0.11199 -2.61344 D2 -0.50384 0.00009 -0.04373 -0.06301 -0.10679 -0.61063 D3 1.63844 -0.00026 -0.04292 -0.06737 -0.11037 1.52808 D4 -0.48476 -0.00015 -0.04215 -0.06363 -0.10580 -0.59057 D5 1.51285 0.00012 -0.04166 -0.05922 -0.10060 1.41225 D6 -2.62805 -0.00023 -0.04086 -0.06358 -0.10418 -2.73223 D7 1.66059 -0.00024 -0.03900 -0.06374 -0.10280 1.55779 D8 -2.62498 0.00003 -0.03852 -0.05933 -0.09760 -2.72258 D9 -0.48270 -0.00033 -0.03772 -0.06369 -0.10118 -0.58387 D10 -1.25058 0.00014 0.03499 0.04770 0.08265 -1.16794 D11 2.91948 0.00011 0.03152 0.05263 0.08448 3.00395 D12 0.88641 0.00020 0.02849 0.05129 0.07988 0.96629 D13 3.01779 0.00012 0.03263 0.04254 0.07480 3.09260 D14 0.90467 0.00010 0.02917 0.04747 0.07663 0.98130 D15 -1.12840 0.00018 0.02613 0.04614 0.07204 -1.05636 D16 0.87544 0.00015 0.03108 0.04287 0.07364 0.94908 D17 -1.23768 0.00013 0.02762 0.04780 0.07547 -1.16221 D18 3.01243 0.00021 0.02458 0.04646 0.07087 3.08331 D19 -0.17607 0.00014 0.01440 0.05385 0.06809 -0.10798 D20 -2.34519 0.00014 0.00460 0.05279 0.05731 -2.28788 D21 1.93341 0.00022 0.00458 0.05371 0.05806 1.99147 D22 -2.32538 0.00008 0.01560 0.05494 0.07068 -2.25471 D23 1.78869 0.00008 0.00580 0.05388 0.05989 1.84858 D24 -0.21590 0.00016 0.00579 0.05481 0.06064 -0.15525 D25 1.95680 0.00024 0.01503 0.05376 0.06864 2.02544 D26 -0.21232 0.00024 0.00523 0.05271 0.05786 -0.15446 D27 -2.21690 0.00033 0.00521 0.05363 0.05861 -2.15829 D28 0.00602 -0.00022 -0.01915 -0.01585 -0.03500 -0.02898 D29 3.09847 0.00005 -0.01970 0.00385 -0.01558 3.08289 D30 3.12879 0.00001 -0.02532 -0.01547 -0.04097 3.08782 D31 -0.06194 0.00028 -0.02588 0.00423 -0.02156 -0.08350 D32 2.49748 0.00011 -0.00428 -0.01148 -0.01545 2.48203 D33 -1.66114 -0.00017 -0.00093 -0.01901 -0.02011 -1.68124 D34 0.37250 -0.00006 0.00219 -0.01541 -0.01309 0.35941 D35 -0.62644 -0.00011 0.00152 -0.01182 -0.00982 -0.63626 D36 1.49813 -0.00038 0.00487 -0.01935 -0.01448 1.48366 D37 -2.75141 -0.00028 0.00800 -0.01575 -0.00746 -2.75887 D38 0.48355 -0.00004 0.01858 -0.02405 -0.00579 0.47776 D39 2.64623 -0.00017 0.02696 -0.02234 0.00434 2.65057 D40 -1.64091 -0.00006 0.02629 -0.02291 0.00322 -1.63768 D41 -2.70424 0.00024 0.01804 -0.00535 0.01255 -2.69168 D42 -0.54156 0.00011 0.02642 -0.00364 0.02268 -0.51888 D43 1.45449 0.00022 0.02575 -0.00421 0.02157 1.47606 Item Value Threshold Converged? Maximum Force 0.002014 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.194123 0.001800 NO RMS Displacement 0.044966 0.001200 NO Predicted change in Energy=-1.925296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846234 0.657412 0.262654 2 1 0 -0.883650 0.625624 -0.844829 3 1 0 -1.734704 1.232203 0.584288 4 6 0 -0.932116 -0.774269 0.812318 5 1 0 -1.428531 -0.757114 1.803907 6 1 0 -1.598216 -1.363197 0.155692 7 6 0 1.634913 0.566193 0.311922 8 1 0 2.504280 1.113060 -0.041419 9 6 0 1.601009 -0.768961 0.387111 10 1 0 2.435193 -1.389640 0.073161 11 6 0 0.419783 -1.505981 0.946719 12 1 0 0.342903 -2.512720 0.489039 13 1 0 0.625621 -1.685593 2.025493 14 6 0 0.436815 1.385284 0.691152 15 1 0 0.436112 1.559236 1.786960 16 1 0 0.476251 2.386998 0.220425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108570 0.000000 3 H 1.105989 1.770481 0.000000 4 C 1.535974 2.169835 2.173034 0.000000 5 H 2.171501 3.037213 2.353422 1.109042 0.000000 6 H 2.158652 2.338173 2.634089 1.105297 1.764297 7 C 2.483311 2.772140 3.445586 2.938855 3.655386 8 H 3.394998 3.515839 4.286570 4.012442 4.729670 9 C 2.835317 3.104202 3.894934 2.568569 3.344483 10 H 3.872220 3.989826 4.952105 3.501971 4.280647 11 C 2.598271 3.074462 3.502973 1.543080 2.170678 12 H 3.393381 3.623926 4.283687 2.179999 2.819399 13 H 3.280798 3.982257 4.020167 2.174592 2.265109 14 C 1.536106 2.163319 2.179529 2.559750 3.050837 15 H 2.186597 3.088643 2.503160 2.875278 2.973661 16 H 2.177664 2.467091 2.520768 3.511046 4.002631 6 7 8 9 10 6 H 0.000000 7 C 3.768298 0.000000 8 H 4.795953 1.086146 0.000000 9 C 3.262163 1.337699 2.131088 0.000000 10 H 4.034339 2.126673 2.506273 1.086126 0.000000 11 C 2.172195 2.484635 3.490117 1.500551 2.199662 12 H 2.280453 3.343706 4.254318 2.152654 2.410797 13 H 2.923277 3.004253 3.953978 2.115630 2.678383 14 C 3.461533 1.500054 2.210244 2.467500 3.475000 15 H 3.916649 2.144526 2.796312 2.955852 3.953391 16 H 4.286207 2.160138 2.409228 3.354540 4.257010 11 12 13 14 15 11 C 0.000000 12 H 1.108560 0.000000 13 H 1.112827 1.767699 0.000000 14 C 2.902588 3.904370 3.353565 0.000000 15 H 3.178337 4.274824 3.259100 1.109529 0.000000 16 H 3.960553 4.908888 4.457195 1.107507 1.772239 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 -0.469459 -1.301928 -0.314969 2 1 0 -0.598261 -1.275803 -1.415721 3 1 0 -0.759155 -2.320291 0.004759 4 6 0 1.007545 -1.055238 0.026819 5 1 0 1.260546 -1.588352 0.965836 6 1 0 1.631993 -1.520495 -0.757581 7 6 0 -0.968358 1.118171 -0.067879 8 1 0 -1.754550 1.840115 -0.268909 9 6 0 0.331559 1.414386 -0.177017 10 1 0 0.679420 2.391300 -0.499974 11 6 0 1.406081 0.428062 0.175435 12 1 0 2.320393 0.627045 -0.418994 13 1 0 1.692938 0.618925 1.233578 14 6 0 -1.409472 -0.263371 0.315425 15 1 0 -1.409653 -0.361217 1.420631 16 1 0 -2.451041 -0.451720 -0.010505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6534255 4.5509463 2.5517329 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 146.3278665074 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS final opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999744 -0.001818 0.000758 -0.022553 Ang= -2.59 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) = -0.237207231964E-02 A.U. after 12 cycles NFock= 11 Conv=0.62D-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 -0.000584554 -0.000050348 -0.000382165 2 1 0.000058336 0.000030449 0.000061306 3 1 0.000397420 0.000007962 -0.000090674 4 6 0.000058680 -0.000080932 0.001824562 5 1 0.000855427 0.000247921 -0.000761541 6 1 -0.000551293 -0.000644292 -0.000348741 7 6 0.000275946 -0.000492429 -0.000841498 8 1 -0.000406626 -0.000241510 -0.000145167 9 6 -0.000917534 0.001027660 0.000671636 10 1 0.000520114 -0.000273015 0.000582069 11 6 0.000231729 -0.000035581 -0.000318282 12 1 0.000063907 0.001020299 -0.000411878 13 1 -0.000296784 -0.000369140 -0.000141713 14 6 0.000400285 0.000621038 0.000047727 15 1 -0.000199337 -0.000331208 -0.000195816 16 1 0.000094284 -0.000436875 0.000450174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824562 RMS 0.000525905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001059952 RMS 0.000285965 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -2.67D-04 DEPred=-1.93D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 4.41D-01 DXNew= 2.9804D+00 1.3218D+00 Trust test= 1.38D+00 RLast= 4.41D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.00651 0.01140 0.01449 0.01966 Eigenvalues --- 0.02854 0.03237 0.03632 0.04373 0.04735 Eigenvalues --- 0.05096 0.05601 0.05842 0.07621 0.08387 Eigenvalues --- 0.09015 0.09407 0.09528 0.10346 0.11852 Eigenvalues --- 0.12184 0.15568 0.16004 0.19473 0.20135 Eigenvalues --- 0.21089 0.27388 0.27584 0.31012 0.31834 Eigenvalues --- 0.32349 0.32440 0.32702 0.32859 0.33009 Eigenvalues --- 0.33030 0.33405 0.34053 0.35480 0.35589 Eigenvalues --- 0.38559 0.56731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.72954155D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.79751 -1.21076 0.41325 Iteration 1 RMS(Cart)= 0.04541206 RMS(Int)= 0.00119367 Iteration 2 RMS(Cart)= 0.00146571 RMS(Int)= 0.00019208 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00019208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09489 -0.00006 0.00060 -0.00055 0.00006 2.09495 R2 2.09002 -0.00034 -0.00061 -0.00203 -0.00265 2.08737 R3 2.90257 0.00018 -0.00049 -0.00156 -0.00219 2.90038 R4 2.90282 0.00016 0.00490 -0.00400 0.00116 2.90398 R5 2.09578 -0.00106 -0.00448 -0.00080 -0.00528 2.09051 R6 2.08871 0.00088 0.00520 -0.00055 0.00465 2.09336 R7 2.91600 -0.00060 0.00066 0.00015 0.00043 2.91643 R8 2.05252 -0.00040 -0.00019 -0.00184 -0.00203 2.05049 R9 2.52789 -0.00088 0.00232 -0.00338 -0.00092 2.52697 R10 2.83469 -0.00011 0.00509 -0.00458 0.00085 2.83554 R11 2.05248 0.00039 0.00182 -0.00051 0.00131 2.05379 R12 2.83563 -0.00062 0.00043 -0.00014 0.00010 2.83573 R13 2.09487 -0.00076 -0.00495 -0.00047 -0.00543 2.08945 R14 2.10294 -0.00013 0.00020 0.00037 0.00057 2.10351 R15 2.09671 -0.00025 -0.00098 -0.00143 -0.00241 2.09429 R16 2.09289 -0.00058 0.00021 -0.00309 -0.00288 2.09001 A1 1.85284 -0.00001 0.00059 0.00187 0.00247 1.85530 A2 1.90593 0.00008 0.00005 0.00404 0.00404 1.90997 A3 1.89701 0.00000 0.00325 0.00039 0.00361 1.90062 A4 1.91286 0.00017 0.00228 0.00323 0.00537 1.91823 A5 1.92155 -0.00008 0.00071 0.00074 0.00131 1.92286 A6 1.96985 -0.00016 -0.00652 -0.00954 -0.01574 1.95411 A7 1.90770 0.00021 0.00000 0.00017 0.00038 1.90809 A8 1.89415 0.00004 0.00310 0.00218 0.00539 1.89954 A9 2.00885 -0.00028 -0.00241 -0.00534 -0.00836 2.00049 A10 1.84383 0.00005 0.00150 0.00143 0.00285 1.84668 A11 1.89823 -0.00010 0.00169 0.00118 0.00307 1.90130 A12 1.90399 0.00011 -0.00357 0.00094 -0.00246 1.90152 A13 2.14255 0.00009 0.00089 -0.00024 0.00046 2.14300 A14 2.03377 0.00015 0.00268 -0.00068 0.00179 2.03556 A15 2.10662 -0.00025 -0.00360 0.00090 -0.00220 2.10442 A16 2.13490 -0.00004 0.00163 -0.00241 -0.00083 2.13407 A17 2.13075 0.00030 0.00360 0.00505 0.00846 2.13921 A18 2.01718 -0.00027 -0.00471 -0.00256 -0.00732 2.00986 A19 2.00896 0.00036 0.00299 0.00142 0.00387 2.01283 A20 1.91125 -0.00008 -0.00182 0.00210 0.00053 1.91178 A21 1.89972 -0.00029 -0.00078 -0.00280 -0.00327 1.89644 A22 1.92482 -0.00023 -0.00457 -0.00067 -0.00499 1.91983 A23 1.87045 0.00006 0.00316 -0.00087 0.00255 1.87300 A24 1.84053 0.00017 0.00069 0.00064 0.00116 1.84169 A25 1.91545 0.00011 -0.00414 -0.00479 -0.00819 1.90725 A26 1.92758 -0.00020 -0.00420 -0.00070 -0.00508 1.92250 A27 1.91746 0.00008 0.00520 0.00249 0.00751 1.92497 A28 1.91325 0.00002 -0.00056 0.00143 0.00044 1.91369 A29 1.93691 -0.00005 0.00472 -0.00004 0.00466 1.94156 A30 1.85250 0.00004 -0.00107 0.00186 0.00092 1.85343 D1 -2.61344 -0.00016 -0.02706 -0.07324 -0.10033 -2.71377 D2 -0.61063 0.00004 -0.02359 -0.07028 -0.09380 -0.70443 D3 1.52808 0.00002 -0.02758 -0.07109 -0.09870 1.42938 D4 -0.59057 -0.00002 -0.02503 -0.06691 -0.09200 -0.68257 D5 1.41225 0.00017 -0.02156 -0.06395 -0.08547 1.32678 D6 -2.73223 0.00015 -0.02555 -0.06477 -0.09037 -2.82260 D7 1.55779 -0.00011 -0.02706 -0.07027 -0.09737 1.46042 D8 -2.72258 0.00008 -0.02359 -0.06730 -0.09085 -2.81343 D9 -0.58387 0.00006 -0.02758 -0.06812 -0.09574 -0.67962 D10 -1.16794 -0.00002 0.01664 0.03108 0.04780 -1.12014 D11 3.00395 0.00001 0.02298 0.03287 0.05572 3.05967 D12 0.96629 0.00003 0.02359 0.02952 0.05312 1.01941 D13 3.09260 0.00003 0.01371 0.02821 0.04203 3.13463 D14 0.98130 0.00007 0.02004 0.03000 0.04995 1.03125 D15 -1.05636 0.00009 0.02065 0.02665 0.04735 -1.00901 D16 0.94908 -0.00002 0.01496 0.03024 0.04519 0.99427 D17 -1.16221 0.00001 0.02130 0.03202 0.05311 -1.10910 D18 3.08331 0.00003 0.02191 0.02867 0.05051 3.13382 D19 -0.10798 0.00020 0.03403 0.07253 0.10663 -0.00135 D20 -2.28788 0.00031 0.03923 0.07064 0.10995 -2.17793 D21 1.99147 0.00030 0.03985 0.07027 0.11007 2.10155 D22 -2.25471 0.00020 0.03439 0.07518 0.10965 -2.14505 D23 1.84858 0.00031 0.03959 0.07328 0.11297 1.96155 D24 -0.15525 0.00031 0.04021 0.07292 0.11310 -0.04215 D25 2.02544 0.00014 0.03358 0.07235 0.10594 2.13138 D26 -0.15446 0.00025 0.03878 0.07045 0.10926 -0.04520 D27 -2.15829 0.00025 0.03940 0.07009 0.10939 -2.04891 D28 -0.02898 0.00018 -0.00095 -0.00160 -0.00267 -0.03165 D29 3.08289 0.00011 0.01532 0.00187 0.01707 3.09996 D30 3.08782 0.00035 0.00298 -0.00294 0.00002 3.08784 D31 -0.08350 0.00029 0.01925 0.00054 0.01976 -0.06374 D32 2.48203 0.00002 -0.00629 0.00330 -0.00321 2.47882 D33 -1.68124 -0.00015 -0.01472 0.00029 -0.01438 -1.69562 D34 0.35941 -0.00011 -0.01353 0.00342 -0.01019 0.34923 D35 -0.63626 -0.00014 -0.00997 0.00455 -0.00573 -0.64199 D36 1.48366 -0.00031 -0.01840 0.00154 -0.01689 1.46676 D37 -2.75887 -0.00028 -0.01721 0.00467 -0.01270 -2.77158 D38 0.47776 -0.00022 -0.03078 -0.04043 -0.07117 0.40659 D39 2.65057 -0.00024 -0.03450 -0.03706 -0.07160 2.57897 D40 -1.63768 -0.00013 -0.03445 -0.03711 -0.07137 -1.70905 D41 -2.69168 -0.00028 -0.01539 -0.03718 -0.05265 -2.74433 D42 -0.51888 -0.00030 -0.01911 -0.03381 -0.05307 -0.57195 D43 1.47606 -0.00019 -0.01906 -0.03386 -0.05284 1.42321 Item Value Threshold Converged? Maximum Force 0.001060 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.174361 0.001800 NO RMS Displacement 0.045505 0.001200 NO Predicted change in Energy=-1.406312D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841186 0.647441 0.239781 2 1 0 -0.839621 0.574038 -0.866384 3 1 0 -1.739366 1.230607 0.510534 4 6 0 -0.930108 -0.760272 0.844840 5 1 0 -1.365628 -0.695706 1.859698 6 1 0 -1.643665 -1.361685 0.247959 7 6 0 1.633358 0.574703 0.322766 8 1 0 2.503854 1.123868 -0.020800 9 6 0 1.602945 -0.759978 0.399181 10 1 0 2.442806 -1.378065 0.092942 11 6 0 0.415317 -1.512163 0.924126 12 1 0 0.325830 -2.485703 0.407638 13 1 0 0.623500 -1.758238 1.989565 14 6 0 0.427399 1.387969 0.691241 15 1 0 0.406474 1.547618 1.787735 16 1 0 0.467521 2.394103 0.233767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108599 0.000000 3 H 1.104589 1.771024 0.000000 4 C 1.534816 2.171833 2.174915 0.000000 5 H 2.168690 3.052943 2.381303 1.106248 0.000000 6 H 2.163476 2.373873 2.607313 1.107758 1.765937 7 C 2.477002 2.744030 3.441036 2.937018 3.601391 8 H 3.388831 3.492299 4.277689 4.011410 4.671190 9 C 2.824891 3.057349 3.891769 2.571958 3.309029 10 H 3.861196 3.937682 4.946727 3.510493 4.253376 11 C 2.590563 3.022090 3.512335 1.543306 2.171097 12 H 3.347640 3.513322 4.252832 2.178449 2.858951 13 H 3.315771 3.966949 4.087035 2.172563 2.258865 14 C 1.536719 2.166569 2.179974 2.545851 2.986962 15 H 2.182460 3.089492 2.517214 2.828755 2.859725 16 H 2.182562 2.496315 2.510114 3.503834 3.943477 6 7 8 9 10 6 H 0.000000 7 C 3.807108 0.000000 8 H 4.842739 1.085073 0.000000 9 C 3.305359 1.337212 2.129999 0.000000 10 H 4.089443 2.126342 2.505262 1.086821 0.000000 11 C 2.172384 2.490033 3.493355 1.500603 2.195349 12 H 2.273285 3.329102 4.237494 2.146910 2.409871 13 H 2.886257 3.039843 3.985453 2.117819 2.655482 14 C 3.470793 1.500504 2.210976 2.465944 3.474301 15 H 3.877889 2.144281 2.801672 2.946968 3.946973 16 H 4.308509 2.162709 2.413493 3.356303 4.260379 11 12 13 14 15 11 C 0.000000 12 H 1.105689 0.000000 13 H 1.113128 1.766439 0.000000 14 C 2.909492 3.885368 3.409211 0.000000 15 H 3.179333 4.263666 3.319114 1.108253 0.000000 16 H 3.967144 4.884958 4.510997 1.105983 1.770616 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 -0.458986 -1.293845 -0.339056 2 1 0 -0.557586 -1.220500 -1.440823 3 1 0 -0.758734 -2.322040 -0.068716 4 6 0 1.003536 -1.053918 0.059846 5 1 0 1.201893 -1.540040 1.033563 6 1 0 1.661805 -1.563101 -0.671278 7 6 0 -0.976549 1.112078 -0.057619 8 1 0 -1.766103 1.831447 -0.248658 9 6 0 0.321263 1.415616 -0.165713 10 1 0 0.663202 2.397964 -0.480752 11 6 0 1.409856 0.432207 0.150014 12 1 0 2.285629 0.616149 -0.499398 13 1 0 1.757502 0.644114 1.186012 14 6 0 -1.407258 -0.276319 0.314341 15 1 0 -1.388074 -0.389661 1.416616 16 1 0 -2.450698 -0.469243 0.002551 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6667778 4.5537045 2.5581737 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 146.4099437276 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS final opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000594 0.000034 -0.002024 Ang= -0.24 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) = -0.271464041904E-02 A.U. after 11 cycles NFock= 10 Conv=0.49D-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 -0.000234241 0.000200481 -0.000591131 2 1 -0.000088115 0.000074958 0.000206354 3 1 -0.000172088 0.000033905 0.000053582 4 6 -0.000186789 -0.000898811 -0.000196828 5 1 0.000203397 0.000259018 0.000276862 6 1 -0.000051047 0.000314729 0.000416591 7 6 0.000027628 -0.000117165 0.000070854 8 1 0.000023238 0.000063435 -0.000109926 9 6 -0.000861156 0.000096837 -0.000499094 10 1 0.000731264 -0.000020169 0.000861109 11 6 0.000400417 0.000831219 0.001039662 12 1 -0.000039496 -0.000349646 -0.001037971 13 1 -0.000141035 -0.000471112 -0.000356586 14 6 0.000276664 0.000073096 -0.000610417 15 1 0.000085935 0.000179122 0.000515463 16 1 0.000025424 -0.000269897 -0.000038522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039662 RMS 0.000421450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000795909 RMS 0.000207787 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -3.43D-04 DEPred=-1.41D-04 R= 2.44D+00 TightC=F SS= 1.41D+00 RLast= 4.86D-01 DXNew= 2.9804D+00 1.4572D+00 Trust test= 2.44D+00 RLast= 4.86D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00017 0.00437 0.01144 0.01553 0.02052 Eigenvalues --- 0.02866 0.03271 0.03678 0.04399 0.04751 Eigenvalues --- 0.05124 0.05593 0.05905 0.07555 0.08252 Eigenvalues --- 0.08966 0.09356 0.09623 0.10408 0.11810 Eigenvalues --- 0.12008 0.15638 0.16010 0.19418 0.19671 Eigenvalues --- 0.21001 0.27403 0.27626 0.31247 0.31800 Eigenvalues --- 0.32264 0.32475 0.32742 0.32869 0.32984 Eigenvalues --- 0.33061 0.33233 0.35279 0.35553 0.36815 Eigenvalues --- 0.43783 0.57213 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-5.17026568D-05. DidBck=F Rises=F En-DIIS coefs: 0.82737 0.00000 0.00000 0.17263 Iteration 1 RMS(Cart)= 0.10532758 RMS(Int)= 0.26194651 Iteration 2 RMS(Cart)= 0.10303142 RMS(Int)= 0.15938926 Iteration 3 RMS(Cart)= 0.09942365 RMS(Int)= 0.06677223 Iteration 4 RMS(Cart)= 0.06074052 RMS(Int)= 0.01955209 Iteration 5 RMS(Cart)= 0.00361595 RMS(Int)= 0.01920625 Iteration 6 RMS(Cart)= 0.00003473 RMS(Int)= 0.01920624 Iteration 7 RMS(Cart)= 0.00000060 RMS(Int)= 0.01920624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09495 -0.00021 -0.00061 -0.00060 -0.00121 2.09374 R2 2.08737 0.00017 0.00139 -0.01471 -0.01333 2.07404 R3 2.90038 0.00044 0.00107 -0.01172 -0.02751 2.87287 R4 2.90398 0.00029 -0.00042 0.01271 0.01577 2.91975 R5 2.09051 0.00019 -0.00019 -0.02730 -0.02748 2.06303 R6 2.09336 -0.00036 0.00062 0.02198 0.02260 2.11596 R7 2.91643 0.00017 -0.00063 0.00179 -0.01849 2.89794 R8 2.05049 0.00009 0.00021 -0.00991 -0.00969 2.04080 R9 2.52697 -0.00009 -0.00023 -0.00123 0.01566 2.54263 R10 2.83554 -0.00010 -0.00075 0.01025 0.02946 2.86500 R11 2.05379 0.00033 0.00096 0.00969 0.01065 2.06444 R12 2.83573 -0.00010 -0.00125 0.00336 0.00015 2.83588 R13 2.08945 0.00080 0.00217 -0.02562 -0.02345 2.06600 R14 2.10351 -0.00026 -0.00148 0.00286 0.00138 2.10489 R15 2.09429 0.00053 0.00176 -0.00990 -0.00814 2.08616 R16 2.09001 -0.00023 0.00007 -0.01729 -0.01723 2.07278 A1 1.85530 -0.00005 -0.00125 0.01487 0.00345 1.85875 A2 1.90997 -0.00004 -0.00130 0.02708 0.03295 1.94292 A3 1.90062 0.00006 0.00017 0.02722 0.03745 1.93807 A4 1.91823 0.00008 -0.00268 0.03394 0.05407 1.97230 A5 1.92286 0.00006 -0.00426 0.01443 0.03225 1.95511 A6 1.95411 -0.00012 0.00869 -0.11064 -0.15529 1.79882 A7 1.90809 0.00014 -0.00092 0.00172 0.01840 1.92649 A8 1.89954 -0.00022 -0.00310 0.03744 0.06742 1.96696 A9 2.00049 -0.00010 0.00587 -0.06464 -0.14606 1.85443 A10 1.84668 0.00000 -0.00014 0.01780 0.00342 1.85010 A11 1.90130 -0.00012 -0.00166 0.02001 0.03828 1.93957 A12 1.90152 0.00032 -0.00053 -0.00603 0.02642 1.92794 A13 2.14300 0.00005 -0.00037 -0.00389 0.00480 2.14780 A14 2.03556 -0.00001 -0.00081 0.00329 0.01160 2.04716 A15 2.10442 -0.00004 0.00121 0.00065 -0.01628 2.08814 A16 2.13407 -0.00021 -0.00091 -0.01338 0.00495 2.13902 A17 2.13921 0.00013 0.00006 0.06415 0.02126 2.16047 A18 2.00986 0.00008 0.00071 -0.04988 -0.03010 1.97977 A19 2.01283 0.00014 0.00085 0.01920 -0.06027 1.95256 A20 1.91178 0.00006 -0.00306 0.00660 0.02661 1.93839 A21 1.89644 -0.00012 0.00210 -0.01998 0.00403 1.90047 A22 1.91983 -0.00019 -0.00394 -0.03327 -0.01905 1.90079 A23 1.87300 0.00004 0.00359 0.01881 0.05486 1.92787 A24 1.84169 0.00007 0.00056 0.00822 -0.00103 1.84067 A25 1.90725 0.00022 0.00907 -0.04484 -0.05139 1.85586 A26 1.92250 0.00000 -0.00192 -0.03022 -0.03033 1.89217 A27 1.92497 -0.00006 -0.00199 0.04618 0.05017 1.97514 A28 1.91369 -0.00019 -0.00394 0.00009 -0.00953 1.90416 A29 1.94156 -0.00003 -0.00113 0.02631 0.03832 1.97988 A30 1.85343 0.00004 -0.00062 0.00348 0.00134 1.85476 D1 -2.71377 -0.00003 0.06266 -0.74888 -0.70167 2.86774 D2 -0.70443 -0.00008 0.06035 -0.70627 -0.64619 -1.35062 D3 1.42938 0.00010 0.06134 -0.73052 -0.66627 0.76311 D4 -0.68257 -0.00006 0.05894 -0.69576 -0.64206 -1.32462 D5 1.32678 -0.00011 0.05663 -0.65316 -0.58657 0.74020 D6 -2.82260 0.00007 0.05762 -0.67741 -0.60665 2.85393 D7 1.46042 0.00000 0.05750 -0.72948 -0.67129 0.78913 D8 -2.81343 -0.00005 0.05519 -0.68688 -0.61581 2.85395 D9 -0.67962 0.00012 0.05618 -0.71113 -0.63589 -1.31550 D10 -1.12014 -0.00012 -0.04310 0.28008 0.23348 -0.88666 D11 3.05967 -0.00003 -0.04274 0.32711 0.29150 -2.93201 D12 1.01941 -0.00004 -0.03972 0.31334 0.27886 1.29827 D13 3.13463 -0.00013 -0.03936 0.23832 0.18609 -2.96247 D14 1.03125 -0.00004 -0.03901 0.28535 0.24412 1.27537 D15 -1.00901 -0.00005 -0.03598 0.27157 0.23148 -0.77754 D16 0.99427 -0.00020 -0.03880 0.26131 0.20104 1.19531 D17 -1.10910 -0.00010 -0.03844 0.30834 0.25907 -0.85004 D18 3.13382 -0.00012 -0.03541 0.29457 0.24643 -2.90294 D19 -0.00135 0.00022 -0.03863 0.84561 0.78438 0.78303 D20 -2.17793 0.00032 -0.03158 0.87026 0.83302 -1.34491 D21 2.10155 0.00027 -0.03172 0.86788 0.81731 2.91886 D22 -2.14505 0.00020 -0.04031 0.87352 0.83192 -1.31313 D23 1.96155 0.00031 -0.03326 0.89817 0.88056 2.84211 D24 -0.04215 0.00026 -0.03340 0.89578 0.86485 0.82269 D25 2.13138 0.00010 -0.03898 0.84487 0.79026 2.92163 D26 -0.04520 0.00020 -0.03193 0.86952 0.83889 0.79369 D27 -2.04891 0.00016 -0.03207 0.86714 0.82318 -1.22572 D28 -0.03165 0.00030 0.01777 -0.00129 0.01595 -0.01570 D29 3.09996 0.00007 0.01133 0.11119 0.12733 -3.05589 D30 3.08784 0.00031 0.02197 0.00137 0.02467 3.11251 D31 -0.06374 0.00008 0.01553 0.11385 0.13605 0.07231 D32 2.47882 0.00009 0.00574 0.04869 0.05975 2.53857 D33 -1.69562 0.00011 0.00650 -0.01641 -0.01165 -1.70727 D34 0.34923 0.00002 0.00273 0.00374 0.00732 0.35654 D35 -0.64199 0.00007 0.00179 0.04628 0.05159 -0.59040 D36 1.46676 0.00010 0.00255 -0.01882 -0.01982 1.44695 D37 -2.77158 0.00001 -0.00122 0.00133 -0.00085 -2.77243 D38 0.40659 -0.00025 0.00236 -0.57358 -0.57028 -0.16369 D39 2.57897 -0.00022 -0.00425 -0.57740 -0.59328 1.98569 D40 -1.70905 -0.00021 -0.00370 -0.57440 -0.57475 -2.28380 D41 -2.74433 -0.00046 -0.00369 -0.46836 -0.46784 3.07102 D42 -0.57195 -0.00044 -0.01030 -0.47218 -0.49084 -1.06279 D43 1.42321 -0.00043 -0.00975 -0.46918 -0.47230 0.95091 Item Value Threshold Converged? Maximum Force 0.000796 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.421768 0.001800 NO RMS Displacement 0.344425 0.001200 NO Predicted change in Energy=-1.940028D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808145 0.525659 0.103324 2 1 0 -0.583286 0.186834 -0.927311 3 1 0 -1.756767 1.075152 0.050784 4 6 0 -0.852353 -0.644658 1.072650 5 1 0 -0.796191 -0.287459 2.102735 6 1 0 -1.804215 -1.229885 1.000327 7 6 0 1.616936 0.617261 0.440719 8 1 0 2.508935 1.181735 0.212720 9 6 0 1.598133 -0.725854 0.518565 10 1 0 2.485777 -1.337493 0.341234 11 6 0 0.350094 -1.532188 0.728991 12 1 0 0.156449 -2.125956 -0.168338 13 1 0 0.498094 -2.272007 1.548407 14 6 0 0.337101 1.399185 0.662425 15 1 0 0.177587 1.531042 1.746799 16 1 0 0.361280 2.407166 0.230561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107958 0.000000 3 H 1.097537 1.767154 0.000000 4 C 1.520259 2.182571 2.195432 0.000000 5 H 2.158460 3.074323 2.643846 1.091706 0.000000 6 H 2.208779 2.685805 2.493408 1.119716 1.766235 7 C 2.450151 2.626357 3.426891 2.844145 3.066594 8 H 3.383108 3.442576 4.270105 3.920899 4.080998 9 C 2.743881 2.771668 3.836378 2.513659 2.904234 10 H 3.791814 3.654029 4.889213 3.486847 3.869984 11 C 2.442890 2.563117 3.420095 1.533522 2.179562 12 H 2.834661 2.544061 3.735707 2.179903 3.073332 13 H 3.409026 3.653007 4.304736 2.167560 2.433287 14 C 1.545066 2.200947 2.205308 2.400078 2.490705 15 H 2.164133 3.088153 2.612667 2.499784 2.093294 16 H 2.218966 2.676331 2.508526 3.390523 3.479336 6 7 8 9 10 6 H 0.000000 7 C 3.928025 0.000000 8 H 5.003949 1.079943 0.000000 9 C 3.473056 1.345500 2.135883 0.000000 10 H 4.341661 2.141459 2.522610 1.092456 0.000000 11 C 2.192272 2.511597 3.506068 1.500685 2.179313 12 H 2.452127 3.166893 4.076789 2.123811 2.511395 13 H 2.585931 3.290388 4.213773 2.158993 2.506286 14 C 3.407553 1.516093 2.228539 2.475215 3.494192 15 H 3.479580 2.147688 2.812578 2.935999 3.941046 16 H 4.302331 2.196497 2.472736 3.380617 4.306763 11 12 13 14 15 11 C 0.000000 12 H 1.093278 0.000000 13 H 1.113858 1.756492 0.000000 14 C 2.932157 3.626213 3.780018 0.000000 15 H 3.232502 4.128175 3.821683 1.103946 0.000000 16 H 3.970777 4.555246 4.863137 1.096867 1.760771 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 -0.479307 -1.179906 -0.489855 2 1 0 -0.311814 -0.856795 -1.536333 3 1 0 -0.887185 -2.197635 -0.539372 4 6 0 0.799570 -1.091493 0.327362 5 1 0 0.573122 -1.139979 1.394223 6 1 0 1.502812 -1.938339 0.122263 7 6 0 -0.878491 1.183789 0.016936 8 1 0 -1.591194 1.989120 -0.081930 9 6 0 0.451855 1.366421 -0.067909 10 1 0 0.900077 2.344468 -0.257597 11 6 0 1.451341 0.247379 -0.039117 12 1 0 1.946888 0.189878 -1.011940 13 1 0 2.260714 0.467036 0.693921 14 6 0 -1.431050 -0.209510 0.244818 15 1 0 -1.398111 -0.439118 1.324120 16 1 0 -2.478817 -0.318715 -0.060760 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8062567 4.6365856 2.6850801 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 147.5537664146 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS final opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998833 -0.002277 0.010974 0.046977 Ang= -5.54 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) = 0.286907821626E-02 A.U. after 13 cycles NFock= 12 Conv=0.68D-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 -0.003766532 0.014613594 0.001939112 2 1 -0.001696864 0.002077086 0.000140819 3 1 -0.001419628 0.001126213 0.000969037 4 6 -0.014262939 -0.019665652 -0.009757233 5 1 -0.000832962 -0.000136826 0.008012903 6 1 0.005931829 0.004239059 -0.000751047 7 6 -0.006256406 -0.006046135 0.004272951 8 1 0.001052509 0.001081228 0.001351885 9 6 0.006884203 0.005128716 -0.006152326 10 1 0.000198916 0.003268639 0.002110583 11 6 0.004054655 -0.004069509 0.016065626 12 1 -0.002295020 -0.003809148 -0.006614300 13 1 0.001691100 0.000985415 -0.001504998 14 6 0.007905476 -0.003112817 -0.010312789 15 1 0.001663634 0.004528737 0.003451680 16 1 0.001148031 -0.000208600 -0.003221904 ------------------------------------------------------------------- Cartesian Forces: Max 0.019665652 RMS 0.006221500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014265686 RMS 0.003256576 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 5.58D-03 DEPred=-1.94D-03 R=-2.88D+00 Trust test=-2.88D+00 RLast= 3.50D+00 DXMaxT set to 8.86D-01 ITU= -1 1 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 -0.60567. Iteration 1 RMS(Cart)= 0.11249368 RMS(Int)= 0.11727561 Iteration 2 RMS(Cart)= 0.09104956 RMS(Int)= 0.02819258 Iteration 3 RMS(Cart)= 0.02575664 RMS(Int)= 0.00479261 Iteration 4 RMS(Cart)= 0.00059406 RMS(Int)= 0.00475798 Iteration 5 RMS(Cart)= 0.00000042 RMS(Int)= 0.00475798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09374 -0.00111 0.00073 0.00000 0.00073 2.09447 R2 2.07404 0.00174 0.00807 0.00000 0.00807 2.08212 R3 2.87287 0.01427 0.01666 0.00000 0.02038 2.89325 R4 2.91975 0.00296 -0.00955 0.00000 -0.01056 2.90919 R5 2.06303 0.00747 0.01664 0.00000 0.01664 2.07967 R6 2.11596 -0.00721 -0.01369 0.00000 -0.01369 2.10227 R7 2.89794 0.00771 0.01120 0.00000 0.01568 2.91362 R8 2.04080 0.00115 0.00587 0.00000 0.00587 2.04667 R9 2.54263 -0.00335 -0.00949 0.00000 -0.01320 2.52943 R10 2.86500 -0.00358 -0.01784 0.00000 -0.02206 2.84294 R11 2.06444 -0.00201 -0.00645 0.00000 -0.00645 2.05799 R12 2.83588 0.00838 -0.00009 0.00000 0.00008 2.83597 R13 2.06600 0.00790 0.01420 0.00000 0.01420 2.08020 R14 2.10489 -0.00154 -0.00084 0.00000 -0.00084 2.10405 R15 2.08616 0.00369 0.00493 0.00000 0.00493 2.09109 R16 2.07278 0.00110 0.01043 0.00000 0.01043 2.08321 A1 1.85875 0.00020 -0.00209 0.00000 0.00087 1.85962 A2 1.94292 -0.00246 -0.01995 0.00000 -0.02219 1.92073 A3 1.93807 -0.00327 -0.02268 0.00000 -0.02618 1.91189 A4 1.97230 0.00137 -0.03275 0.00000 -0.03863 1.93367 A5 1.95511 0.00111 -0.01954 0.00000 -0.02468 1.93043 A6 1.79882 0.00290 0.09405 0.00000 0.10827 1.90710 A7 1.92649 -0.00010 -0.01115 0.00000 -0.01678 1.90971 A8 1.96696 0.00058 -0.04084 0.00000 -0.04864 1.91832 A9 1.85443 0.00036 0.08847 0.00000 0.11142 1.96584 A10 1.85010 -0.00030 -0.00207 0.00000 0.00205 1.85215 A11 1.93957 -0.00328 -0.02318 0.00000 -0.02917 1.91041 A12 1.92794 0.00265 -0.01600 0.00000 -0.02402 1.90392 A13 2.14780 -0.00202 -0.00291 0.00000 -0.00536 2.14244 A14 2.04716 -0.00291 -0.00703 0.00000 -0.00951 2.03765 A15 2.08814 0.00493 0.00986 0.00000 0.01480 2.10295 A16 2.13902 -0.00323 -0.00300 0.00000 -0.00734 2.13168 A17 2.16047 0.00104 -0.01288 0.00000 -0.00302 2.15745 A18 1.97977 0.00215 0.01823 0.00000 0.01389 1.99365 A19 1.95256 -0.00142 0.03651 0.00000 0.05651 2.00907 A20 1.93839 0.00038 -0.01612 0.00000 -0.02218 1.91621 A21 1.90047 0.00104 -0.00244 0.00000 -0.00759 1.89288 A22 1.90079 -0.00107 0.01154 0.00000 0.00611 1.90690 A23 1.92787 0.00123 -0.03323 0.00000 -0.04038 1.88749 A24 1.84067 -0.00005 0.00062 0.00000 0.00319 1.84386 A25 1.85586 0.00167 0.03113 0.00000 0.03529 1.89115 A26 1.89217 0.00188 0.01837 0.00000 0.01819 1.91036 A27 1.97514 -0.00075 -0.03039 0.00000 -0.03224 1.94290 A28 1.90416 -0.00328 0.00577 0.00000 0.00687 1.91103 A29 1.97988 0.00064 -0.02321 0.00000 -0.02631 1.95357 A30 1.85476 -0.00025 -0.00081 0.00000 -0.00039 1.85437 D1 2.86774 -0.00010 0.42499 0.00000 0.42866 -2.98678 D2 -1.35062 -0.00018 0.39138 0.00000 0.39114 -0.95948 D3 0.76311 0.00368 0.40354 0.00000 0.40428 1.16739 D4 -1.32462 -0.00065 0.38888 0.00000 0.38988 -0.93474 D5 0.74020 -0.00072 0.35527 0.00000 0.35236 1.09257 D6 2.85393 0.00314 0.36743 0.00000 0.36549 -3.06376 D7 0.78913 0.00326 0.40658 0.00000 0.40731 1.19644 D8 2.85395 0.00319 0.37298 0.00000 0.36979 -3.05944 D9 -1.31550 0.00705 0.38514 0.00000 0.38292 -0.93258 D10 -0.88666 -0.00303 -0.14141 0.00000 -0.14063 -1.02729 D11 -2.93201 -0.00102 -0.17655 0.00000 -0.17827 -3.11028 D12 1.29827 -0.00149 -0.16890 0.00000 -0.17010 1.12817 D13 -2.96247 -0.00182 -0.11271 0.00000 -0.10951 -3.07198 D14 1.27537 0.00019 -0.14785 0.00000 -0.14715 1.12822 D15 -0.77754 -0.00028 -0.14020 0.00000 -0.13898 -0.91652 D16 1.19531 -0.00584 -0.12177 0.00000 -0.11724 1.07808 D17 -0.85004 -0.00384 -0.15691 0.00000 -0.15487 -1.00491 D18 -2.90294 -0.00430 -0.14926 0.00000 -0.14671 -3.04965 D19 0.78303 -0.00436 -0.47508 0.00000 -0.47233 0.31070 D20 -1.34491 -0.00226 -0.50454 0.00000 -0.50444 -1.84935 D21 2.91886 -0.00303 -0.49503 0.00000 -0.49172 2.42714 D22 -1.31313 -0.00263 -0.50387 0.00000 -0.50479 -1.81792 D23 2.84211 -0.00052 -0.53333 0.00000 -0.53690 2.30521 D24 0.82269 -0.00129 -0.52382 0.00000 -0.52418 0.29852 D25 2.92163 -0.00188 -0.47864 0.00000 -0.47594 2.44570 D26 0.79369 0.00022 -0.50810 0.00000 -0.50805 0.28564 D27 -1.22572 -0.00055 -0.49858 0.00000 -0.49533 -1.72105 D28 -0.01570 0.00048 -0.00966 0.00000 -0.00951 -0.02521 D29 -3.05589 0.00083 -0.07712 0.00000 -0.07865 -3.13455 D30 3.11251 0.00040 -0.01494 0.00000 -0.01492 3.09759 D31 0.07231 0.00075 -0.08240 0.00000 -0.08406 -0.01175 D32 2.53857 0.00119 -0.03619 0.00000 -0.03774 2.50083 D33 -1.70727 0.00264 0.00706 0.00000 0.00748 -1.69979 D34 0.35654 0.00050 -0.00443 0.00000 -0.00474 0.35181 D35 -0.59040 0.00127 -0.03125 0.00000 -0.03266 -0.62306 D36 1.44695 0.00271 0.01200 0.00000 0.01256 1.45951 D37 -2.77243 0.00057 0.00051 0.00000 0.00034 -2.77208 D38 -0.16369 -0.00085 0.34541 0.00000 0.34665 0.18296 D39 1.98569 -0.00207 0.35934 0.00000 0.36223 2.34792 D40 -2.28380 -0.00206 0.34811 0.00000 0.34739 -1.93641 D41 3.07102 -0.00025 0.28336 0.00000 0.28348 -2.92869 D42 -1.06279 -0.00147 0.29729 0.00000 0.29907 -0.76372 D43 0.95091 -0.00146 0.28606 0.00000 0.28422 1.23513 Item Value Threshold Converged? Maximum Force 0.014266 0.000450 NO RMS Force 0.003257 0.000300 NO Maximum Displacement 0.905131 0.001800 NO RMS Displacement 0.213554 0.001200 NO Predicted change in Energy=-5.568770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831118 0.610528 0.181861 2 1 0 -0.738254 0.428740 -0.907525 3 1 0 -1.752940 1.196888 0.324714 4 6 0 -0.913047 -0.722045 0.931279 5 1 0 -1.163482 -0.533730 1.986244 6 1 0 -1.744723 -1.336757 0.521352 7 6 0 1.629750 0.596463 0.371192 8 1 0 2.510215 1.152407 0.073358 9 6 0 1.608940 -0.739623 0.449048 10 1 0 2.475081 -1.348355 0.193589 11 6 0 0.397889 -1.529625 0.850847 12 1 0 0.271690 -2.377246 0.159933 13 1 0 0.594688 -1.982433 1.848810 14 6 0 0.394590 1.398342 0.678834 15 1 0 0.316184 1.550952 1.772006 16 1 0 0.433967 2.404028 0.229049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108347 0.000000 3 H 1.101808 1.771455 0.000000 4 C 1.531042 2.176248 2.180744 0.000000 5 H 2.162311 3.079133 2.470461 1.100514 0.000000 6 H 2.177579 2.484281 2.541278 1.112473 1.768785 7 C 2.468181 2.696422 3.435879 2.918558 3.418754 8 H 3.386726 3.469637 4.270790 3.996039 4.471940 9 C 2.801460 2.952064 3.881722 2.567737 3.176742 10 H 3.842956 3.833542 4.936762 3.523616 4.137194 11 C 2.557000 2.866686 3.512371 1.541820 2.172282 12 H 3.184879 3.167493 4.111048 2.176756 2.965414 13 H 3.396334 3.897162 4.235836 2.168803 2.282277 14 C 1.539478 2.177154 2.185833 2.503934 2.805318 15 H 2.174687 3.090484 2.549763 2.717415 2.565387 16 H 2.195292 2.562746 2.499780 3.475615 3.777565 6 7 8 9 10 6 H 0.000000 7 C 3.891910 0.000000 8 H 4.949863 1.083050 0.000000 9 C 3.407177 1.338515 2.129136 0.000000 10 H 4.232531 2.128014 2.503897 1.089043 0.000000 11 C 2.176362 2.503558 3.501387 1.500730 2.186225 12 H 2.297643 3.275958 4.180543 2.133924 2.432012 13 H 2.766204 3.147287 4.080282 2.128995 2.584123 14 C 3.475950 1.504419 2.214262 2.469483 3.479692 15 H 3.761694 2.144478 2.803216 2.944176 3.944391 16 H 4.338849 2.171956 2.429321 3.363258 4.271742 11 12 13 14 15 11 C 0.000000 12 H 1.100795 0.000000 13 H 1.113416 1.764231 0.000000 14 C 2.933017 3.813060 3.583089 0.000000 15 H 3.216390 4.246351 3.545176 1.106555 0.000000 16 H 3.982657 4.784526 4.678728 1.102389 1.767011 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 -0.483123 -1.252780 -0.396974 2 1 0 -0.485141 -1.073101 -1.490658 3 1 0 -0.843541 -2.283197 -0.247569 4 6 0 0.933406 -1.086430 0.159677 5 1 0 0.955950 -1.419735 1.208261 6 1 0 1.636992 -1.749689 -0.390462 7 6 0 -0.939693 1.144120 -0.025050 8 1 0 -1.699712 1.900323 -0.178429 9 6 0 0.369695 1.402111 -0.127843 10 1 0 0.746578 2.388119 -0.395728 11 6 0 1.438445 0.367686 0.071981 12 1 0 2.183759 0.455451 -0.733348 13 1 0 1.983003 0.608985 1.012686 14 6 0 -1.421324 -0.245372 0.292156 15 1 0 -1.393423 -0.404953 1.386788 16 1 0 -2.468899 -0.398223 -0.015223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7031593 4.5663327 2.5797727 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 146.6463700310 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS final opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999814 -0.000794 0.002162 0.019123 Ang= -2.21 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999568 0.000595 -0.008848 -0.028024 Ang= 3.37 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) = -0.337950586604E-02 A.U. after 11 cycles NFock= 10 Conv=0.69D-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 0.000245728 0.002306789 -0.000271110 2 1 -0.000513032 0.000349410 0.000457194 3 1 -0.000922092 0.000230756 0.000368625 4 6 -0.002195831 -0.004338392 -0.003998745 5 1 -0.000847157 0.000394627 0.002844443 6 1 0.001825238 0.002087184 0.001244823 7 6 -0.002031904 -0.001131161 0.001791754 8 1 0.000758871 0.000630146 0.000337573 9 6 0.000465918 0.000848048 -0.002267713 10 1 0.000722754 0.000876289 0.001331048 11 6 0.000677814 0.001305806 0.004394135 12 1 -0.000512104 -0.002395392 -0.002919905 13 1 0.000203314 -0.000377493 -0.000956779 14 6 0.001266090 -0.002153743 -0.002679962 15 1 0.000710150 0.001456854 0.001584568 16 1 0.000146243 -0.000089728 -0.001259950 ------------------------------------------------------------------- Cartesian Forces: Max 0.004394135 RMS 0.001714197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003735859 RMS 0.000877847 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 Update second derivatives using D2CorX and points 7 9 ITU= 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00038 0.00525 0.01178 0.01600 0.02041 Eigenvalues --- 0.02904 0.03378 0.04000 0.04458 0.04775 Eigenvalues --- 0.05145 0.05451 0.06056 0.07281 0.07818 Eigenvalues --- 0.08861 0.09094 0.09384 0.10311 0.11597 Eigenvalues --- 0.11932 0.15608 0.16014 0.18611 0.18808 Eigenvalues --- 0.20888 0.27482 0.27709 0.31625 0.31763 Eigenvalues --- 0.32215 0.32478 0.32764 0.32871 0.33012 Eigenvalues --- 0.33080 0.33235 0.35271 0.35570 0.37147 Eigenvalues --- 0.47003 0.56773 RFO step: Lambda=-7.19364822D-04 EMin= 3.75366786D-04 Quartic linear search produced a step of -0.02744. Iteration 1 RMS(Cart)= 0.04231196 RMS(Int)= 0.00106729 Iteration 2 RMS(Cart)= 0.00128692 RMS(Int)= 0.00018957 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00018957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09447 -0.00055 0.00001 -0.00131 -0.00130 2.09317 R2 2.08212 0.00094 0.00014 -0.00030 -0.00015 2.08197 R3 2.89325 0.00229 0.00020 0.00506 0.00544 2.89868 R4 2.90919 0.00015 -0.00014 0.00314 0.00310 2.91229 R5 2.07967 0.00299 0.00030 -0.00295 -0.00265 2.07702 R6 2.10227 -0.00298 -0.00024 0.00312 0.00287 2.10514 R7 2.91362 0.00176 0.00008 -0.00156 -0.00154 2.91207 R8 2.04667 0.00085 0.00010 -0.00098 -0.00088 2.04579 R9 2.52943 -0.00096 -0.00007 -0.00301 -0.00319 2.52623 R10 2.84294 -0.00168 -0.00020 -0.00183 -0.00196 2.84098 R11 2.05799 -0.00023 -0.00012 0.00261 0.00249 2.06049 R12 2.83597 0.00156 -0.00001 -0.00132 -0.00152 2.83445 R13 2.08020 0.00374 0.00025 0.00068 0.00093 2.08113 R14 2.10405 -0.00067 -0.00001 -0.00235 -0.00237 2.10169 R15 2.09109 0.00172 0.00009 0.00152 0.00161 2.09269 R16 2.08321 0.00044 0.00019 -0.00244 -0.00225 2.08096 A1 1.85962 -0.00006 -0.00012 -0.00212 -0.00227 1.85735 A2 1.92073 -0.00044 -0.00030 0.00013 -0.00006 1.92067 A3 1.91189 -0.00018 -0.00031 0.00225 0.00193 1.91382 A4 1.93367 0.00017 -0.00042 0.00182 0.00143 1.93510 A5 1.93043 0.00031 -0.00021 -0.00599 -0.00605 1.92438 A6 1.90710 0.00018 0.00129 0.00377 0.00482 1.91192 A7 1.90971 0.00034 -0.00004 0.00061 0.00067 1.91039 A8 1.91832 -0.00035 -0.00052 0.00230 0.00189 1.92021 A9 1.96584 -0.00039 0.00095 -0.00016 0.00045 1.96630 A10 1.85215 -0.00020 -0.00015 0.00009 -0.00011 1.85204 A11 1.91041 -0.00027 -0.00025 0.00037 0.00016 1.91056 A12 1.90392 0.00088 -0.00007 -0.00321 -0.00310 1.90081 A13 2.14244 -0.00028 0.00002 -0.00211 -0.00186 2.14058 A14 2.03765 -0.00064 -0.00006 -0.00246 -0.00229 2.03536 A15 2.10295 0.00092 0.00004 0.00481 0.00429 2.10724 A16 2.13168 -0.00096 0.00007 -0.00451 -0.00405 2.12764 A17 2.15745 0.00018 -0.00050 0.00947 0.00815 2.16560 A18 1.99365 0.00079 0.00044 -0.00527 -0.00443 1.98922 A19 2.00907 -0.00046 0.00010 0.00029 -0.00048 2.00859 A20 1.91621 0.00031 -0.00012 -0.00398 -0.00392 1.91229 A21 1.89288 0.00024 0.00010 0.00199 0.00229 1.89517 A22 1.90690 -0.00004 0.00035 -0.01109 -0.01050 1.89640 A23 1.88749 0.00005 -0.00040 0.01114 0.01099 1.89847 A24 1.84386 -0.00007 -0.00006 0.00227 0.00214 1.84600 A25 1.89115 0.00067 0.00044 0.01481 0.01497 1.90612 A26 1.91036 0.00052 0.00033 -0.00583 -0.00552 1.90484 A27 1.94290 -0.00032 -0.00049 0.00146 0.00113 1.94403 A28 1.91103 -0.00081 0.00007 -0.00821 -0.00799 1.90304 A29 1.95357 -0.00010 -0.00033 -0.00126 -0.00162 1.95196 A30 1.85437 0.00002 -0.00003 -0.00185 -0.00193 1.85244 D1 -2.98678 0.00016 0.00749 -0.00850 -0.00104 -2.98783 D2 -0.95948 -0.00009 0.00700 -0.00672 0.00029 -0.95919 D3 1.16739 0.00051 0.00719 -0.00930 -0.00203 1.16536 D4 -0.93474 -0.00008 0.00692 -0.00992 -0.00300 -0.93774 D5 1.09257 -0.00033 0.00643 -0.00814 -0.00167 1.09090 D6 -3.06376 0.00028 0.00662 -0.01071 -0.00398 -3.06774 D7 1.19644 0.00054 0.00724 -0.01371 -0.00643 1.19001 D8 -3.05944 0.00029 0.00675 -0.01194 -0.00509 -3.06453 D9 -0.93258 0.00089 0.00694 -0.01451 -0.00741 -0.93999 D10 -1.02729 -0.00045 -0.00255 -0.04166 -0.04420 -1.07149 D11 -3.11028 -0.00016 -0.00311 -0.03712 -0.04015 3.13276 D12 1.12817 -0.00032 -0.00298 -0.03211 -0.03504 1.09312 D13 -3.07198 -0.00045 -0.00210 -0.03689 -0.03902 -3.11100 D14 1.12822 -0.00016 -0.00266 -0.03236 -0.03498 1.09324 D15 -0.91652 -0.00032 -0.00254 -0.02734 -0.02987 -0.94639 D16 1.07808 -0.00098 -0.00230 -0.03778 -0.04007 1.03801 D17 -1.00491 -0.00070 -0.00286 -0.03324 -0.03602 -1.04093 D18 -3.04965 -0.00086 -0.00274 -0.02823 -0.03091 -3.08056 D19 0.31070 0.00010 -0.00856 0.08088 0.07228 0.38298 D20 -1.84935 0.00024 -0.00902 0.09865 0.08967 -1.75968 D21 2.42714 0.00003 -0.00894 0.09699 0.08796 2.51510 D22 -1.81792 0.00011 -0.00898 0.07994 0.07100 -1.74692 D23 2.30521 0.00026 -0.00943 0.09771 0.08839 2.39360 D24 0.29852 0.00005 -0.00935 0.09605 0.08668 0.38520 D25 2.44570 0.00001 -0.00863 0.08142 0.07278 2.51848 D26 0.28564 0.00016 -0.00908 0.09919 0.09017 0.37581 D27 -1.72105 -0.00005 -0.00900 0.09753 0.08846 -1.63259 D28 -0.02521 0.00039 -0.00018 0.02315 0.02307 -0.00214 D29 -3.13455 0.00010 -0.00134 0.03553 0.03438 -3.10017 D30 3.09759 0.00015 -0.00027 0.03869 0.03847 3.13606 D31 -0.01175 -0.00013 -0.00143 0.05108 0.04978 0.03803 D32 2.50083 0.00034 -0.00060 0.03340 0.03300 2.53383 D33 -1.69979 0.00090 0.00011 0.03037 0.03049 -1.66930 D34 0.35181 0.00034 -0.00007 0.02207 0.02208 0.37389 D35 -0.62306 0.00056 -0.00052 0.01876 0.01850 -0.60457 D36 1.45951 0.00111 0.00020 0.01573 0.01599 1.47549 D37 -2.77208 0.00056 0.00001 0.00742 0.00758 -2.76450 D38 0.18296 -0.00052 0.00614 -0.10432 -0.09821 0.08474 D39 2.34792 -0.00048 0.00634 -0.11829 -0.11204 2.23589 D40 -1.93641 -0.00056 0.00624 -0.11544 -0.10919 -2.04559 D41 -2.92869 -0.00076 0.00506 -0.09281 -0.08769 -3.01637 D42 -0.76372 -0.00072 0.00526 -0.10677 -0.10151 -0.86523 D43 1.23513 -0.00080 0.00516 -0.10392 -0.09866 1.13648 Item Value Threshold Converged? Maximum Force 0.003736 0.000450 NO RMS Force 0.000878 0.000300 NO Maximum Displacement 0.178943 0.001800 NO RMS Displacement 0.042219 0.001200 NO Predicted change in Energy=-4.152307D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842195 0.609085 0.188996 2 1 0 -0.779711 0.423461 -0.901209 3 1 0 -1.758120 1.199152 0.352418 4 6 0 -0.907997 -0.723239 0.946286 5 1 0 -1.127591 -0.531546 2.006039 6 1 0 -1.752981 -1.339065 0.561914 7 6 0 1.632487 0.596237 0.378314 8 1 0 2.518579 1.148241 0.091746 9 6 0 1.616424 -0.736105 0.486529 10 1 0 2.501632 -1.341081 0.288281 11 6 0 0.395701 -1.536723 0.830938 12 1 0 0.270183 -2.329640 0.077041 13 1 0 0.572357 -2.061825 1.795287 14 6 0 0.394408 1.404258 0.651117 15 1 0 0.318792 1.592897 1.739715 16 1 0 0.437460 2.394428 0.171178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107659 0.000000 3 H 1.101729 1.769340 0.000000 4 C 1.533918 2.178214 2.184257 0.000000 5 H 2.164286 3.079797 2.475347 1.099110 0.000000 6 H 2.182633 2.488871 2.546853 1.113994 1.768812 7 C 2.481946 2.736006 3.443893 2.918504 3.396972 8 H 3.405136 3.519941 4.284939 3.996761 4.447557 9 C 2.818310 3.001978 3.892397 2.565978 3.143306 10 H 3.872232 3.910973 4.960080 3.527076 4.096010 11 C 2.559095 2.867794 3.514675 1.541002 2.170636 12 H 3.144205 3.104644 4.079488 2.173527 2.984618 13 H 3.422701 3.908430 4.259925 2.168885 2.296953 14 C 1.541117 2.179503 2.182812 2.511896 2.810628 15 H 2.172672 3.090108 2.528476 2.738435 2.583837 16 H 2.196653 2.552691 2.506413 3.482943 3.791758 6 7 8 9 10 6 H 0.000000 7 C 3.903908 0.000000 8 H 4.965277 1.082584 0.000000 9 C 3.423761 1.336825 2.126146 0.000000 10 H 4.263404 2.125257 2.497126 1.090363 0.000000 11 C 2.174460 2.506796 3.501721 1.499924 2.183506 12 H 2.304242 3.241511 4.141396 2.125889 2.449743 13 H 2.729613 3.193271 4.122422 2.135523 2.551988 14 C 3.484976 1.503383 2.211457 2.470134 3.479788 15 H 3.778341 2.138349 2.784346 2.945941 3.934422 16 H 4.346226 2.168983 2.427004 3.360006 4.269490 11 12 13 14 15 11 C 0.000000 12 H 1.101287 0.000000 13 H 1.112164 1.765050 0.000000 14 C 2.946473 3.779813 3.654383 0.000000 15 H 3.259802 4.260651 3.663929 1.107406 0.000000 16 H 3.986348 4.727966 4.744904 1.101196 1.765458 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 -0.508253 -1.255667 -0.381670 2 1 0 -0.500245 -1.113686 -1.480163 3 1 0 -0.893015 -2.272248 -0.201871 4 6 0 0.911262 -1.101496 0.178787 5 1 0 0.921133 -1.397507 1.237240 6 1 0 1.605405 -1.798715 -0.343741 7 6 0 -0.913266 1.167119 -0.026521 8 1 0 -1.651987 1.944839 -0.172915 9 6 0 0.401304 1.397346 -0.104008 10 1 0 0.800943 2.388050 -0.322379 11 6 0 1.450593 0.335584 0.042366 12 1 0 2.132771 0.393164 -0.820277 13 1 0 2.072082 0.567190 0.935125 14 6 0 -1.435807 -0.211155 0.269236 15 1 0 -1.444621 -0.366522 1.365653 16 1 0 -2.477466 -0.334954 -0.065807 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6948205 4.5605224 2.5632275 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 146.5485247994 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS final opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.002796 -0.000292 0.011026 Ang= 1.30 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) = -0.395695528030E-02 A.U. after 11 cycles NFock= 10 Conv=0.62D-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 0.001688059 0.001354068 0.000085018 2 1 -0.000054967 0.000137820 0.000458927 3 1 -0.001140462 -0.000085046 0.000528371 4 6 -0.002355148 -0.003044928 -0.004821329 5 1 -0.000823606 0.000759172 0.003410453 6 1 0.002257784 0.002829484 0.001328836 7 6 -0.002772534 -0.000000547 0.002071379 8 1 0.001215488 0.000968886 0.000561566 9 6 0.001478629 -0.001358559 -0.002555471 10 1 0.000292548 0.000958758 0.000833506 11 6 0.000058561 0.001605634 0.003987228 12 1 -0.000521792 -0.002721252 -0.003051675 13 1 0.000385090 -0.000174950 -0.000756774 14 6 -0.000176154 -0.003098407 -0.001858755 15 1 0.000647616 0.001552264 0.001540534 16 1 -0.000179111 0.000317603 -0.001761813 ------------------------------------------------------------------- Cartesian Forces: Max 0.004821329 RMS 0.001808811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004107804 RMS 0.000920408 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= -5.77D-04 DEPred=-4.15D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 1.4902D+00 1.1488D+00 Trust test= 1.39D+00 RLast= 3.83D-01 DXMaxT set to 1.15D+00 ITU= 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00386 0.01209 0.01525 0.01964 Eigenvalues --- 0.02894 0.03322 0.03937 0.04458 0.04765 Eigenvalues --- 0.05116 0.05457 0.05981 0.07344 0.07876 Eigenvalues --- 0.08919 0.09128 0.09322 0.10333 0.11670 Eigenvalues --- 0.11903 0.15448 0.16011 0.18474 0.18778 Eigenvalues --- 0.21068 0.27258 0.29552 0.31218 0.31908 Eigenvalues --- 0.32345 0.32482 0.32742 0.32868 0.33002 Eigenvalues --- 0.33175 0.33230 0.35022 0.35536 0.36231 Eigenvalues --- 0.41042 0.57806 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-2.01650492D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.53391 -1.53391 Iteration 1 RMS(Cart)= 0.11710931 RMS(Int)= 0.12193569 Iteration 2 RMS(Cart)= 0.08927819 RMS(Int)= 0.03852450 Iteration 3 RMS(Cart)= 0.03430124 RMS(Int)= 0.00784944 Iteration 4 RMS(Cart)= 0.00117356 RMS(Int)= 0.00776220 Iteration 5 RMS(Cart)= 0.00000165 RMS(Int)= 0.00776220 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00776220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09317 -0.00048 -0.00199 -0.00255 -0.00454 2.08863 R2 2.08197 0.00098 -0.00023 -0.00296 -0.00319 2.07877 R3 2.89868 0.00021 0.00834 -0.00642 0.00052 2.89920 R4 2.91229 -0.00142 0.00475 -0.00393 0.00467 2.91696 R5 2.07702 0.00359 -0.00407 0.00025 -0.00382 2.07320 R6 2.10514 -0.00374 0.00441 -0.00287 0.00154 2.10668 R7 2.91207 0.00172 -0.00237 -0.00974 -0.01999 2.89208 R8 2.04579 0.00134 -0.00135 0.00089 -0.00046 2.04532 R9 2.52623 0.00055 -0.00490 0.00099 -0.00133 2.52490 R10 2.84098 -0.00143 -0.00300 0.00142 0.00626 2.84724 R11 2.06049 -0.00045 0.00383 0.00312 0.00695 2.06743 R12 2.83445 0.00142 -0.00234 -0.00013 -0.00714 2.82731 R13 2.08113 0.00411 0.00143 0.00385 0.00527 2.08640 R14 2.10169 -0.00051 -0.00363 -0.00343 -0.00706 2.09462 R15 2.09269 0.00173 0.00247 0.00210 0.00457 2.09726 R16 2.08096 0.00105 -0.00346 -0.00241 -0.00587 2.07509 A1 1.85735 0.00012 -0.00348 0.00424 -0.00163 1.85572 A2 1.92067 -0.00039 -0.00009 0.00608 0.00915 1.92982 A3 1.91382 -0.00005 0.00296 0.00761 0.01194 1.92577 A4 1.93510 -0.00025 0.00220 0.00921 0.01649 1.95159 A5 1.92438 0.00021 -0.00928 0.00367 0.00172 1.92609 A6 1.91192 0.00033 0.00739 -0.02950 -0.03631 1.87560 A7 1.91039 -0.00003 0.00103 0.00612 0.01442 1.92481 A8 1.92021 -0.00060 0.00290 0.01466 0.02783 1.94804 A9 1.96630 0.00002 0.00069 -0.04516 -0.07436 1.89193 A10 1.85204 -0.00008 -0.00017 0.00444 -0.00077 1.85127 A11 1.91056 0.00006 0.00024 0.01006 0.01627 1.92683 A12 1.90081 0.00063 -0.00476 0.01293 0.02037 1.92118 A13 2.14058 -0.00025 -0.00286 -0.00683 -0.00336 2.13722 A14 2.03536 -0.00076 -0.00351 -0.00999 -0.00729 2.02807 A15 2.10724 0.00102 0.00658 0.01686 0.01021 2.11745 A16 2.12764 -0.00041 -0.00621 -0.00531 0.00103 2.12867 A17 2.16560 -0.00084 0.01251 0.00722 -0.00587 2.15973 A18 1.98922 0.00126 -0.00680 -0.00294 0.00234 1.99156 A19 2.00859 -0.00049 -0.00073 -0.02208 -0.05993 1.94866 A20 1.91229 0.00025 -0.00601 0.00521 0.00578 1.91808 A21 1.89517 0.00041 0.00352 0.00448 0.02100 1.91617 A22 1.89640 0.00007 -0.01610 -0.01276 -0.01971 1.87669 A23 1.89847 -0.00008 0.01685 0.02271 0.05293 1.95140 A24 1.84600 -0.00013 0.00328 0.00483 0.00372 1.84972 A25 1.90612 0.00055 0.02296 0.01236 0.02754 1.93366 A26 1.90484 0.00049 -0.00846 -0.00463 -0.01186 1.89298 A27 1.94403 -0.00053 0.00173 0.00028 0.00499 1.94902 A28 1.90304 -0.00058 -0.01225 -0.00584 -0.01683 1.88621 A29 1.95196 -0.00002 -0.00248 -0.00150 -0.00088 1.95107 A30 1.85244 0.00008 -0.00297 -0.00148 -0.00557 1.84687 D1 -2.98783 0.00014 -0.00160 -0.24354 -0.24950 3.04586 D2 -0.95919 -0.00032 0.00044 -0.22622 -0.22498 -1.18417 D3 1.16536 0.00007 -0.00311 -0.23014 -0.23080 0.93456 D4 -0.93774 -0.00010 -0.00460 -0.22893 -0.23537 -1.17312 D5 1.09090 -0.00056 -0.00255 -0.21161 -0.21086 0.88004 D6 -3.06774 -0.00016 -0.00611 -0.21553 -0.21668 2.99876 D7 1.19001 0.00023 -0.00986 -0.23806 -0.24693 0.94309 D8 -3.06453 -0.00023 -0.00781 -0.22074 -0.22241 2.99624 D9 -0.93999 0.00016 -0.01137 -0.22466 -0.22823 -1.16822 D10 -1.07149 -0.00023 -0.06779 -0.01722 -0.08507 -1.15656 D11 3.13276 -0.00014 -0.06159 -0.01470 -0.07366 3.05909 D12 1.09312 -0.00023 -0.05375 -0.01020 -0.06250 1.03062 D13 -3.11100 -0.00048 -0.05986 -0.02907 -0.09128 3.08090 D14 1.09324 -0.00039 -0.05365 -0.02654 -0.07987 1.01337 D15 -0.94639 -0.00047 -0.04582 -0.02204 -0.06871 -1.01510 D16 1.03801 -0.00053 -0.06146 -0.02348 -0.08923 0.94878 D17 -1.04093 -0.00044 -0.05525 -0.02096 -0.07783 -1.11875 D18 -3.08056 -0.00052 -0.04742 -0.01646 -0.06666 3.13596 D19 0.38298 0.00014 0.11087 0.37171 0.47662 0.85960 D20 -1.75968 0.00021 0.13754 0.40046 0.53841 -1.22127 D21 2.51510 0.00001 0.13492 0.38946 0.51885 3.03395 D22 -1.74692 0.00013 0.10891 0.38734 0.49647 -1.25045 D23 2.39360 0.00020 0.13558 0.41609 0.55826 2.95186 D24 0.38520 -0.00001 0.13296 0.40509 0.53870 0.92390 D25 2.51848 -0.00016 0.11164 0.36933 0.47630 2.99478 D26 0.37581 -0.00009 0.13831 0.39808 0.53809 0.91390 D27 -1.63259 -0.00029 0.13569 0.38708 0.51853 -1.11406 D28 -0.00214 0.00022 0.03538 0.01272 0.04980 0.04766 D29 -3.10017 -0.00006 0.05274 0.04325 0.09759 -3.00258 D30 3.13606 -0.00011 0.05901 0.02507 0.08666 -3.06047 D31 0.03803 -0.00039 0.07636 0.05560 0.13445 0.17248 D32 2.53383 0.00034 0.05062 0.12146 0.17463 2.70846 D33 -1.66930 0.00091 0.04677 0.11967 0.16620 -1.50309 D34 0.37389 0.00063 0.03388 0.11330 0.14854 0.52243 D35 -0.60457 0.00064 0.02837 0.10983 0.13996 -0.46460 D36 1.47549 0.00121 0.02452 0.10804 0.13153 1.60703 D37 -2.76450 0.00094 0.01163 0.10167 0.11387 -2.65063 D38 0.08474 -0.00028 -0.15065 -0.30936 -0.45621 -0.37147 D39 2.23589 -0.00025 -0.17185 -0.32819 -0.50213 1.73376 D40 -2.04559 -0.00041 -0.16748 -0.31725 -0.48040 -2.52599 D41 -3.01637 -0.00051 -0.13450 -0.28092 -0.41179 2.85502 D42 -0.86523 -0.00047 -0.15571 -0.29974 -0.45771 -1.32294 D43 1.13648 -0.00064 -0.15133 -0.28881 -0.43598 0.70050 Item Value Threshold Converged? Maximum Force 0.004108 0.000450 NO RMS Force 0.000920 0.000300 NO Maximum Displacement 0.759342 0.001800 NO RMS Displacement 0.223570 0.001200 NO Predicted change in Energy=-9.141256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863392 0.551153 0.176157 2 1 0 -0.818103 0.265026 -0.890459 3 1 0 -1.788427 1.133198 0.301143 4 6 0 -0.849161 -0.695786 1.069848 5 1 0 -0.795783 -0.405762 2.126559 6 1 0 -1.785691 -1.290464 0.959989 7 6 0 1.629924 0.593227 0.468420 8 1 0 2.544083 1.148084 0.301377 9 6 0 1.615327 -0.733230 0.628159 10 1 0 2.535353 -1.325078 0.641963 11 6 0 0.362778 -1.549241 0.689036 12 1 0 0.208705 -1.996775 -0.308442 13 1 0 0.459166 -2.399596 1.393461 14 6 0 0.364502 1.406480 0.554773 15 1 0 0.245248 1.747327 1.604207 16 1 0 0.424899 2.319973 -0.051599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105255 0.000000 3 H 1.100039 1.764983 0.000000 4 C 1.534192 2.183330 2.195065 0.000000 5 H 2.173552 3.090769 2.585708 1.097088 0.000000 6 H 2.203765 2.603830 2.511617 1.114810 1.767343 7 C 2.510740 2.819061 3.464776 2.858169 3.103459 8 H 3.461632 3.674855 4.332536 3.937577 4.111014 9 C 2.828073 3.037153 3.895643 2.504035 2.857602 10 H 3.910075 4.015273 4.985413 3.469009 3.761068 11 C 2.485597 2.679710 3.460291 1.530424 2.171700 12 H 2.806451 2.551239 3.762560 2.170561 3.077263 13 H 3.455128 3.734691 4.327293 2.172421 2.467327 14 C 1.543587 2.188645 2.184975 2.481492 2.664769 15 H 2.167774 3.090516 2.492181 2.729848 2.447936 16 H 2.200066 2.543924 2.536075 3.460589 3.696495 6 7 8 9 10 6 H 0.000000 7 C 3.931458 0.000000 8 H 5.012707 1.082338 0.000000 9 C 3.462303 1.336121 2.123375 0.000000 10 H 4.332870 2.128336 2.496518 1.094039 0.000000 11 C 2.180894 2.498900 3.490550 1.496148 2.184617 12 H 2.466862 3.054749 3.964342 2.110060 2.601488 13 H 2.541152 3.344154 4.257413 2.167757 2.455584 14 C 3.472901 1.506695 2.209423 2.479578 3.490215 15 H 3.710513 2.130560 2.709447 2.997157 3.950970 16 H 4.352618 2.168907 2.447214 3.346826 4.268658 11 12 13 14 15 11 C 0.000000 12 H 1.104078 0.000000 13 H 1.108427 1.766768 0.000000 14 C 2.958769 3.514478 3.898535 0.000000 15 H 3.423260 4.204505 4.157782 1.109824 0.000000 16 H 3.939951 4.329783 4.935961 1.098092 1.761219 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 -0.582424 -1.222558 -0.373565 2 1 0 -0.454971 -1.128726 -1.467429 3 1 0 -1.065805 -2.195505 -0.200925 4 6 0 0.773593 -1.125415 0.337439 5 1 0 0.633081 -1.121042 1.425482 6 1 0 1.418908 -2.006362 0.113161 7 6 0 -0.779805 1.251097 0.008385 8 1 0 -1.423334 2.119534 -0.047697 9 6 0 0.552851 1.343266 -0.019036 10 1 0 1.065987 2.308801 -0.055867 11 6 0 1.465787 0.161928 -0.116227 12 1 0 1.778088 0.068969 -1.171128 13 1 0 2.397139 0.312317 0.465646 14 6 0 -1.469865 -0.079310 0.163180 15 1 0 -1.647895 -0.250985 1.245096 16 1 0 -2.462016 -0.081046 -0.307392 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7453597 4.6027779 2.6027055 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 146.9647424065 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS final opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998687 0.011226 0.004381 0.049794 Ang= 5.87 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) = -0.375131802150E-02 A.U. after 13 cycles NFock= 12 Conv=0.50D-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 0.001801464 0.004946230 0.002857811 2 1 -0.000076734 0.000284776 -0.000089704 3 1 -0.001450930 0.000103008 0.000939908 4 6 -0.009828576 -0.004964571 -0.006618454 5 1 -0.000260974 0.000794167 0.004421344 6 1 0.003491981 0.003630623 -0.000436771 7 6 -0.004847331 0.001996807 0.002563271 8 1 0.001430780 0.001506459 0.001705611 9 6 0.008989385 -0.004993520 -0.004171215 10 1 -0.001057031 0.002199102 -0.000315169 11 6 0.000157876 -0.003229613 0.006458084 12 1 -0.001096731 -0.002934453 -0.003286378 13 1 0.001578922 0.000863390 -0.000076637 14 6 0.000357657 -0.003099426 -0.001655163 15 1 0.000909318 0.002011166 0.000892309 16 1 -0.000099077 0.000885854 -0.003188850 ------------------------------------------------------------------- Cartesian Forces: Max 0.009828576 RMS 0.003308570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006762426 RMS 0.001678929 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 DE= 2.06D-04 DEPred=-9.14D-04 R=-2.25D-01 Trust test=-2.25D-01 RLast= 2.10D+00 DXMaxT set to 5.74D-01 ITU= -1 1 0 -1 1 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 -0.45074. Iteration 1 RMS(Cart)= 0.09457616 RMS(Int)= 0.01260959 Iteration 2 RMS(Cart)= 0.01149195 RMS(Int)= 0.00187144 Iteration 3 RMS(Cart)= 0.00014215 RMS(Int)= 0.00186590 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00186590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08863 0.00001 0.00205 0.00000 0.00205 2.09068 R2 2.07877 0.00138 0.00144 0.00000 0.00144 2.08021 R3 2.89920 0.00232 -0.00023 0.00000 0.00010 2.89930 R4 2.91696 -0.00106 -0.00210 0.00000 -0.00292 2.91403 R5 2.07320 0.00446 0.00172 0.00000 0.00172 2.07492 R6 2.10668 -0.00483 -0.00069 0.00000 -0.00069 2.10599 R7 2.89208 0.00676 0.00901 0.00000 0.01083 2.90291 R8 2.04532 0.00172 0.00021 0.00000 0.00021 2.04553 R9 2.52490 0.00416 0.00060 0.00000 -0.00005 2.52486 R10 2.84724 -0.00051 -0.00282 0.00000 -0.00463 2.84261 R11 2.06743 -0.00208 -0.00313 0.00000 -0.00313 2.06430 R12 2.82731 0.00571 0.00322 0.00000 0.00425 2.83156 R13 2.08640 0.00431 -0.00238 0.00000 -0.00238 2.08403 R14 2.09462 -0.00057 0.00318 0.00000 0.00318 2.09781 R15 2.09726 0.00136 -0.00206 0.00000 -0.00206 2.09520 R16 2.07509 0.00249 0.00264 0.00000 0.00264 2.07774 A1 1.85572 0.00033 0.00074 0.00000 0.00133 1.85705 A2 1.92982 -0.00078 -0.00413 0.00000 -0.00481 1.92501 A3 1.92577 -0.00087 -0.00538 0.00000 -0.00578 1.91999 A4 1.95159 -0.00036 -0.00743 0.00000 -0.00872 1.94288 A5 1.92609 0.00038 -0.00077 0.00000 -0.00247 1.92363 A6 1.87560 0.00124 0.01637 0.00000 0.01975 1.89535 A7 1.92481 -0.00085 -0.00650 0.00000 -0.00853 1.91628 A8 1.94804 -0.00031 -0.01254 0.00000 -0.01494 1.93310 A9 1.89193 0.00074 0.03352 0.00000 0.04103 1.93296 A10 1.85127 0.00014 0.00035 0.00000 0.00170 1.85297 A11 1.92683 -0.00058 -0.00733 0.00000 -0.00892 1.91792 A12 1.92118 0.00083 -0.00918 0.00000 -0.01219 1.90899 A13 2.13722 -0.00088 0.00151 0.00000 0.00002 2.13724 A14 2.02807 -0.00192 0.00329 0.00000 0.00181 2.02988 A15 2.11745 0.00280 -0.00460 0.00000 -0.00150 2.11595 A16 2.12867 0.00006 -0.00047 0.00000 -0.00338 2.12529 A17 2.15973 -0.00276 0.00265 0.00000 0.00864 2.16836 A18 1.99156 0.00273 -0.00106 0.00000 -0.00390 1.98767 A19 1.94866 -0.00051 0.02701 0.00000 0.03603 1.98469 A20 1.91808 -0.00034 -0.00261 0.00000 -0.00427 1.91381 A21 1.91617 0.00140 -0.00947 0.00000 -0.01261 1.90356 A22 1.87669 0.00009 0.00888 0.00000 0.00653 1.88322 A23 1.95140 -0.00037 -0.02386 0.00000 -0.02696 1.92444 A24 1.84972 -0.00031 -0.00168 0.00000 -0.00053 1.84919 A25 1.93366 0.00090 -0.01241 0.00000 -0.01066 1.92300 A26 1.89298 0.00063 0.00535 0.00000 0.00511 1.89809 A27 1.94902 -0.00083 -0.00225 0.00000 -0.00295 1.94607 A28 1.88621 -0.00107 0.00759 0.00000 0.00738 1.89360 A29 1.95107 0.00013 0.00040 0.00000 -0.00040 1.95068 A30 1.84687 0.00020 0.00251 0.00000 0.00275 1.84962 D1 3.04586 0.00010 0.11246 0.00000 0.11349 -3.12383 D2 -1.18417 -0.00046 0.10141 0.00000 0.10115 -1.08302 D3 0.93456 0.00087 0.10403 0.00000 0.10363 1.03819 D4 -1.17312 -0.00023 0.10609 0.00000 0.10652 -1.06660 D5 0.88004 -0.00079 0.09504 0.00000 0.09418 0.97421 D6 2.99876 0.00053 0.09766 0.00000 0.09666 3.09542 D7 0.94309 0.00084 0.11130 0.00000 0.11110 1.05418 D8 2.99624 0.00028 0.10025 0.00000 0.09875 3.09499 D9 -1.16822 0.00161 0.10287 0.00000 0.10124 -1.06698 D10 -1.15656 -0.00062 0.03834 0.00000 0.03844 -1.11812 D11 3.05909 -0.00024 0.03320 0.00000 0.03259 3.09169 D12 1.03062 -0.00039 0.02817 0.00000 0.02783 1.05845 D13 3.08090 -0.00072 0.04114 0.00000 0.04179 3.12269 D14 1.01337 -0.00034 0.03600 0.00000 0.03594 1.04931 D15 -1.01510 -0.00049 0.03097 0.00000 0.03117 -0.98393 D16 0.94878 -0.00131 0.04022 0.00000 0.04138 0.99016 D17 -1.11875 -0.00093 0.03508 0.00000 0.03553 -1.08322 D18 3.13596 -0.00108 0.03005 0.00000 0.03076 -3.11646 D19 0.85960 -0.00167 -0.21483 0.00000 -0.21402 0.64558 D20 -1.22127 -0.00123 -0.24268 0.00000 -0.24303 -1.46430 D21 3.03395 -0.00148 -0.23386 0.00000 -0.23278 2.80117 D22 -1.25045 -0.00074 -0.22377 0.00000 -0.22417 -1.47462 D23 2.95186 -0.00031 -0.25163 0.00000 -0.25318 2.69868 D24 0.92390 -0.00055 -0.24281 0.00000 -0.24293 0.68097 D25 2.99478 -0.00106 -0.21468 0.00000 -0.21385 2.78092 D26 0.91390 -0.00063 -0.24254 0.00000 -0.24287 0.67104 D27 -1.11406 -0.00088 -0.23372 0.00000 -0.23261 -1.34667 D28 0.04766 0.00001 -0.02245 0.00000 -0.02281 0.02484 D29 -3.00258 -0.00053 -0.04399 0.00000 -0.04445 -3.04703 D30 -3.06047 -0.00005 -0.03906 0.00000 -0.03964 -3.10011 D31 0.17248 -0.00059 -0.06060 0.00000 -0.06128 0.11120 D32 2.70846 0.00072 -0.07871 0.00000 -0.07936 2.62910 D33 -1.50309 0.00135 -0.07491 0.00000 -0.07487 -1.57796 D34 0.52243 0.00103 -0.06695 0.00000 -0.06726 0.45518 D35 -0.46460 0.00078 -0.06309 0.00000 -0.06355 -0.52815 D36 1.60703 0.00142 -0.05929 0.00000 -0.05905 1.54797 D37 -2.65063 0.00110 -0.05133 0.00000 -0.05144 -2.70207 D38 -0.37147 0.00114 0.20563 0.00000 0.20514 -0.16633 D39 1.73376 0.00048 0.22633 0.00000 0.22685 1.96061 D40 -2.52599 -0.00004 0.21653 0.00000 0.21548 -2.31051 D41 2.85502 0.00074 0.18561 0.00000 0.18506 3.04008 D42 -1.32294 0.00008 0.20630 0.00000 0.20677 -1.11616 D43 0.70050 -0.00044 0.19651 0.00000 0.19540 0.89590 Item Value Threshold Converged? Maximum Force 0.006762 0.000450 NO RMS Force 0.001679 0.000300 NO Maximum Displacement 0.376425 0.001800 NO RMS Displacement 0.102113 0.001200 NO Predicted change in Energy=-1.251334D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.853867 0.580575 0.181304 2 1 0 -0.801171 0.339514 -0.897166 3 1 0 -1.773704 1.168233 0.323854 4 6 0 -0.880446 -0.707824 1.013904 5 1 0 -0.951056 -0.459497 2.081120 6 1 0 -1.785134 -1.313452 0.775712 7 6 0 1.632144 0.596708 0.427259 8 1 0 2.535776 1.149731 0.205197 9 6 0 1.620217 -0.732326 0.563929 10 1 0 2.532471 -1.327348 0.480020 11 6 0 0.378619 -1.549036 0.755286 12 1 0 0.234642 -2.163893 -0.148834 13 1 0 0.514682 -2.265027 1.592656 14 6 0 0.377968 1.409631 0.597405 15 1 0 0.278623 1.683264 1.667239 16 1 0 0.429664 2.359281 0.045706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106339 0.000000 3 H 1.100801 1.767339 0.000000 4 C 1.534243 2.180685 2.189445 0.000000 5 H 2.168063 3.087244 2.532635 1.097999 0.000000 6 H 2.192696 2.549314 2.522512 1.114442 1.768902 7 C 2.498201 2.782314 3.455016 2.891205 3.244033 8 H 3.437178 3.606504 4.311153 3.971787 4.273956 9 C 2.826872 3.024361 3.897238 2.540943 2.997958 10 H 3.898293 3.973442 4.979504 3.509536 3.930859 11 C 2.526602 2.772926 3.493162 1.536152 2.170937 12 H 2.970850 2.810686 3.919178 2.171524 3.046890 13 H 3.458655 3.835925 4.316694 2.169382 2.376326 14 C 1.542041 2.183863 2.182383 2.498137 2.731548 15 H 2.169438 3.089950 2.506390 2.736346 2.504962 16 H 2.197643 2.546256 2.520078 3.472885 3.740964 6 7 8 9 10 6 H 0.000000 7 C 3.930384 0.000000 8 H 5.006298 1.082449 0.000000 9 C 3.461066 1.336096 2.123459 0.000000 10 H 4.327741 2.124939 2.492280 1.092382 0.000000 11 C 2.176636 2.506620 3.498466 1.498399 2.182658 12 H 2.378556 3.147351 4.049774 2.115948 2.524933 13 H 2.619550 3.285788 4.203623 2.151665 2.487705 14 C 3.482238 1.504244 2.208509 2.476345 3.485214 15 H 3.746228 2.133114 2.741708 2.975272 3.943742 16 H 4.350541 2.167534 2.433959 3.353209 4.266341 11 12 13 14 15 11 C 0.000000 12 H 1.102820 0.000000 13 H 1.110111 1.766759 0.000000 14 C 2.962876 3.653422 3.809505 0.000000 15 H 3.359973 4.254489 3.956045 1.108734 0.000000 16 H 3.972537 4.531555 4.876937 1.099491 1.763288 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 -0.559330 -1.234341 -0.379029 2 1 0 -0.484187 -1.115297 -1.476374 3 1 0 -1.006792 -2.224702 -0.203743 4 6 0 0.829535 -1.128041 0.264132 5 1 0 0.747761 -1.265374 1.350436 6 1 0 1.497690 -1.941349 -0.102038 7 6 0 -0.835167 1.220363 -0.005737 8 1 0 -1.517842 2.054847 -0.102106 9 6 0 0.491590 1.369934 -0.055723 10 1 0 0.955639 2.351701 -0.174426 11 6 0 1.469050 0.234316 -0.043709 12 1 0 1.959909 0.199114 -1.030638 13 1 0 2.276941 0.430211 0.692011 14 6 0 -1.460220 -0.130605 0.210930 15 1 0 -1.563064 -0.299680 1.301860 16 1 0 -2.478804 -0.179228 -0.200170 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7167305 4.5753848 2.5727633 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 146.6928441667 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS final opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999521 0.005392 0.002341 0.030384 Ang= 3.55 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 -0.005952 -0.001750 -0.019457 Ang= -2.34 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) = -0.470812821067E-02 A.U. after 11 cycles NFock= 10 Conv=0.22D-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 0.001998099 0.002382459 0.001152141 2 1 0.000021791 0.000090483 0.000187748 3 1 -0.001438728 -0.000050314 0.000712264 4 6 -0.005088514 -0.003669736 -0.005616277 5 1 -0.000503266 0.000863803 0.003984381 6 1 0.002948144 0.003196039 0.000624179 7 6 -0.003754219 0.000991621 0.002251077 8 1 0.001520903 0.001297934 0.001123440 9 6 0.004561161 -0.003291880 -0.003029095 10 1 -0.000436813 0.001432290 0.000270594 11 6 -0.000253382 -0.000203378 0.004833096 12 1 -0.000786148 -0.002648210 -0.003278978 13 1 0.000843431 0.000274466 -0.000503479 14 6 -0.000237602 -0.003283505 -0.001439020 15 1 0.000791722 0.001856275 0.001250546 16 1 -0.000186578 0.000761652 -0.002522616 ------------------------------------------------------------------- Cartesian Forces: Max 0.005616277 RMS 0.002316786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004267286 RMS 0.001168669 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 12 ITU= 0 -1 1 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00081 0.00304 0.01212 0.01514 0.01958 Eigenvalues --- 0.02920 0.03350 0.04058 0.04435 0.04781 Eigenvalues --- 0.05157 0.05503 0.05960 0.07203 0.07720 Eigenvalues --- 0.08808 0.08968 0.09227 0.10116 0.11655 Eigenvalues --- 0.11739 0.15301 0.16006 0.17653 0.18276 Eigenvalues --- 0.21180 0.27152 0.29643 0.31278 0.31843 Eigenvalues --- 0.32386 0.32491 0.32749 0.32866 0.32994 Eigenvalues --- 0.33158 0.33316 0.34627 0.35524 0.35798 Eigenvalues --- 0.40354 0.58230 RFO step: Lambda=-1.53312147D-03 EMin= 8.12712519D-04 Quartic linear search produced a step of 0.00008. Iteration 1 RMS(Cart)= 0.05521352 RMS(Int)= 0.00174652 Iteration 2 RMS(Cart)= 0.00203673 RMS(Int)= 0.00041279 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00041278 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09068 -0.00020 0.00000 -0.00173 -0.00173 2.08895 R2 2.08021 0.00127 0.00000 0.00384 0.00384 2.08405 R3 2.89930 0.00072 0.00000 0.00900 0.00887 2.90817 R4 2.91403 -0.00136 0.00000 -0.00984 -0.01028 2.90375 R5 2.07492 0.00410 0.00000 0.01301 0.01301 2.08793 R6 2.10599 -0.00426 0.00000 -0.01402 -0.01402 2.09197 R7 2.90291 0.00337 0.00000 0.00121 0.00131 2.90421 R8 2.04553 0.00170 0.00000 0.00575 0.00575 2.05129 R9 2.52486 0.00232 0.00000 -0.00334 -0.00310 2.52176 R10 2.84261 -0.00101 0.00000 -0.01002 -0.01015 2.83246 R11 2.06430 -0.00117 0.00000 -0.00233 -0.00233 2.06197 R12 2.83156 0.00300 0.00000 0.00362 0.00402 2.83558 R13 2.08403 0.00427 0.00000 0.01537 0.01537 2.09940 R14 2.09781 -0.00045 0.00000 -0.00455 -0.00455 2.09325 R15 2.09520 0.00159 0.00000 0.00625 0.00625 2.10145 R16 2.07774 0.00191 0.00000 0.00630 0.00630 2.08404 A1 1.85705 0.00024 0.00000 0.00112 0.00074 1.85778 A2 1.92501 -0.00060 0.00000 -0.00934 -0.00881 1.91621 A3 1.91999 -0.00027 0.00000 -0.00934 -0.00899 1.91100 A4 1.94288 -0.00037 0.00000 -0.00963 -0.00918 1.93369 A5 1.92363 0.00023 0.00000 -0.00511 -0.00436 1.91926 A6 1.89535 0.00074 0.00000 0.03110 0.02937 1.92472 A7 1.91628 -0.00028 0.00000 0.00117 0.00141 1.91770 A8 1.93310 -0.00050 0.00000 -0.01238 -0.01213 1.92097 A9 1.93296 0.00025 0.00000 0.01181 0.01094 1.94390 A10 1.85297 -0.00001 0.00000 -0.00030 -0.00044 1.85252 A11 1.91792 -0.00005 0.00000 -0.00683 -0.00677 1.91115 A12 1.90899 0.00058 0.00000 0.00590 0.00641 1.91540 A13 2.13724 -0.00047 0.00000 -0.00687 -0.00636 2.13088 A14 2.02988 -0.00119 0.00000 -0.01408 -0.01359 2.01629 A15 2.11595 0.00166 0.00000 0.02080 0.01976 2.13571 A16 2.12529 -0.00011 0.00000 -0.00598 -0.00579 2.11950 A17 2.16836 -0.00171 0.00000 -0.00585 -0.00650 2.16187 A18 1.98767 0.00184 0.00000 0.01325 0.01344 2.00110 A19 1.98469 -0.00053 0.00000 0.00150 0.00089 1.98558 A20 1.91381 0.00004 0.00000 -0.00680 -0.00664 1.90717 A21 1.90356 0.00078 0.00000 0.00621 0.00639 1.90995 A22 1.88322 0.00017 0.00000 -0.00109 -0.00094 1.88228 A23 1.92444 -0.00024 0.00000 -0.00085 -0.00064 1.92380 A24 1.84919 -0.00021 0.00000 0.00079 0.00073 1.84992 A25 1.92300 0.00057 0.00000 0.02693 0.02502 1.94802 A26 1.89809 0.00058 0.00000 0.01006 0.01018 1.90827 A27 1.94607 -0.00062 0.00000 -0.01826 -0.01738 1.92869 A28 1.89360 -0.00073 0.00000 -0.00276 -0.00256 1.89104 A29 1.95068 0.00008 0.00000 -0.01477 -0.01408 1.93660 A30 1.84962 0.00010 0.00000 -0.00143 -0.00166 1.84796 D1 -3.12383 0.00012 -0.00001 0.05905 0.05878 -3.06505 D2 -1.08302 -0.00036 -0.00001 0.05201 0.05192 -1.03111 D3 1.03819 0.00021 -0.00001 0.05909 0.05914 1.09733 D4 -1.06660 -0.00019 -0.00001 0.04847 0.04856 -1.01803 D5 0.97421 -0.00067 -0.00001 0.04144 0.04169 1.01591 D6 3.09542 -0.00011 -0.00001 0.04852 0.04892 -3.13884 D7 1.05418 0.00035 -0.00001 0.05665 0.05680 1.11098 D8 3.09499 -0.00013 -0.00001 0.04962 0.04993 -3.13826 D9 -1.06698 0.00044 -0.00001 0.05670 0.05716 -1.00983 D10 -1.11812 -0.00034 0.00000 -0.10590 -0.10567 -1.22379 D11 3.09169 -0.00014 0.00000 -0.12451 -0.12423 2.96746 D12 1.05845 -0.00026 0.00000 -0.11839 -0.11831 0.94014 D13 3.12269 -0.00061 0.00000 -0.09863 -0.09869 3.02400 D14 1.04931 -0.00041 0.00000 -0.11724 -0.11724 0.93207 D15 -0.98393 -0.00053 0.00000 -0.11112 -0.11133 -1.09526 D16 0.99016 -0.00077 0.00000 -0.10362 -0.10368 0.88648 D17 -1.08322 -0.00057 0.00000 -0.12223 -0.12223 -1.20545 D18 -3.11646 -0.00070 0.00000 -0.11610 -0.11632 3.05041 D19 0.64558 -0.00037 0.00002 0.01427 0.01411 0.65969 D20 -1.46430 -0.00026 0.00002 0.01959 0.01951 -1.44479 D21 2.80117 -0.00047 0.00002 0.01892 0.01876 2.81994 D22 -1.47462 -0.00015 0.00002 0.00960 0.00969 -1.46493 D23 2.69868 -0.00003 0.00002 0.01491 0.01510 2.71377 D24 0.68097 -0.00024 0.00002 0.01425 0.01435 0.69532 D25 2.78092 -0.00044 0.00002 0.01045 0.01043 2.79135 D26 0.67104 -0.00033 0.00002 0.01577 0.01583 0.68687 D27 -1.34667 -0.00054 0.00002 0.01510 0.01508 -1.33159 D28 0.02484 0.00005 0.00000 0.00929 0.00935 0.03419 D29 -3.04703 -0.00022 0.00000 -0.01779 -0.01747 -3.06450 D30 -3.10011 -0.00024 0.00000 0.02026 0.02022 -3.07990 D31 0.11120 -0.00050 0.00001 -0.00682 -0.00660 0.10460 D32 2.62910 0.00055 0.00001 0.09009 0.09036 2.71946 D33 -1.57796 0.00114 0.00001 0.11642 0.11630 -1.46166 D34 0.45518 0.00087 0.00001 0.10453 0.10482 0.56000 D35 -0.52815 0.00082 0.00001 0.07981 0.08019 -0.44796 D36 1.54797 0.00141 0.00001 0.10614 0.10613 1.65411 D37 -2.70207 0.00114 0.00001 0.09425 0.09465 -2.60742 D38 -0.16633 0.00015 -0.00002 -0.04460 -0.04460 -0.21093 D39 1.96061 -0.00002 -0.00002 -0.05305 -0.05313 1.90748 D40 -2.31051 -0.00031 -0.00002 -0.05317 -0.05314 -2.36365 D41 3.04008 -0.00004 -0.00002 -0.06915 -0.06914 2.97094 D42 -1.11616 -0.00021 -0.00002 -0.07760 -0.07768 -1.19384 D43 0.89590 -0.00049 -0.00002 -0.07772 -0.07768 0.81821 Item Value Threshold Converged? Maximum Force 0.004267 0.000450 NO RMS Force 0.001169 0.000300 NO Maximum Displacement 0.229816 0.001800 NO RMS Displacement 0.055082 0.001200 NO Predicted change in Energy=-9.459400D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.867995 0.589566 0.213840 2 1 0 -0.876744 0.370393 -0.869602 3 1 0 -1.775775 1.180874 0.420056 4 6 0 -0.880186 -0.726300 1.011760 5 1 0 -0.950944 -0.509421 2.092839 6 1 0 -1.781173 -1.316775 0.756700 7 6 0 1.631840 0.589268 0.448991 8 1 0 2.545508 1.148146 0.272454 9 6 0 1.628188 -0.737980 0.587459 10 1 0 2.553485 -1.315617 0.559839 11 6 0 0.381581 -1.559636 0.737200 12 1 0 0.241341 -2.139442 -0.200015 13 1 0 0.511096 -2.308637 1.542946 14 6 0 0.383359 1.411126 0.560667 15 1 0 0.301565 1.783354 1.605364 16 1 0 0.444284 2.309615 -0.075908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105423 0.000000 3 H 1.102831 1.768715 0.000000 4 C 1.538937 2.177675 2.188494 0.000000 5 H 2.178368 3.091218 2.517071 1.104886 0.000000 6 H 2.182367 2.511849 2.520240 1.107020 1.768153 7 C 2.510871 2.842462 3.458710 2.890970 3.252712 8 H 3.459400 3.690664 4.323927 3.974355 4.276273 9 C 2.851823 3.102612 3.911137 2.544034 2.995051 10 H 3.931407 4.080736 4.999450 3.513065 3.909101 11 C 2.540554 2.808952 3.502166 1.536844 2.171712 12 H 2.974792 2.828027 3.934177 2.173291 3.055436 13 H 3.473902 3.863119 4.320573 2.172928 2.382671 14 C 1.536599 2.171786 2.175924 2.523612 2.795786 15 H 2.174704 3.083882 2.466431 2.836770 2.657674 16 H 2.182797 2.477024 2.539429 3.486262 3.820614 6 7 8 9 10 6 H 0.000000 7 C 3.921269 0.000000 8 H 5.003049 1.085494 0.000000 9 C 3.462281 1.334456 2.120890 0.000000 10 H 4.339127 2.119034 2.480480 1.091147 0.000000 11 C 2.176435 2.502799 3.497235 1.500524 2.192754 12 H 2.383831 3.130584 4.042357 2.123101 2.569451 13 H 2.618487 3.294034 4.207414 2.151236 2.474660 14 C 3.487846 1.498876 2.197069 2.483742 3.484907 15 H 3.829990 2.129007 2.686153 3.025422 3.970879 16 H 4.335505 2.155319 2.426006 3.336093 4.242076 11 12 13 14 15 11 C 0.000000 12 H 1.110952 0.000000 13 H 1.107701 1.771809 0.000000 14 C 2.976004 3.633916 3.849393 0.000000 15 H 3.454807 4.318721 4.097827 1.112041 0.000000 16 H 3.954262 4.455413 4.894222 1.102825 1.767483 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 -0.617939 -1.228954 -0.337897 2 1 0 -0.555976 -1.184883 -1.440702 3 1 0 -1.102124 -2.188440 -0.090536 4 6 0 0.795532 -1.158471 0.266634 5 1 0 0.741607 -1.281475 1.363328 6 1 0 1.410943 -1.999192 -0.107467 7 6 0 -0.776165 1.253600 0.003219 8 1 0 -1.423107 2.123397 -0.053488 9 6 0 0.553554 1.354682 -0.045800 10 1 0 1.048449 2.324762 -0.113820 11 6 0 1.481548 0.175718 -0.066849 12 1 0 1.930380 0.113782 -1.081210 13 1 0 2.325904 0.340480 0.630946 14 6 0 -1.475174 -0.061186 0.174548 15 1 0 -1.686742 -0.206792 1.256525 16 1 0 -2.457476 -0.053973 -0.326703 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7011308 4.5570343 2.5458560 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 146.4797475882 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS final opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999773 0.003519 -0.000413 0.021028 Ang= 2.44 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) = -0.563758842995E-02 A.U. after 12 cycles NFock= 11 Conv=0.33D-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 0.000841178 -0.001628404 0.001434204 2 1 -0.000225517 -0.000419138 -0.000587639 3 1 -0.000947449 -0.000482289 0.000499059 4 6 -0.001099627 0.001640699 -0.001761734 5 1 -0.000018648 0.000884815 0.000559385 6 1 0.000558038 0.000716676 0.000217751 7 6 -0.000403056 0.002049615 0.001290977 8 1 0.001121618 0.000669295 0.000931658 9 6 0.001662423 -0.004331074 -0.000850862 10 1 -0.000904722 0.000170115 -0.000496663 11 6 -0.000163084 -0.000293089 -0.000433094 12 1 0.000131757 -0.000592258 -0.000159942 13 1 0.000441735 -0.000036296 0.000090272 14 6 -0.001136363 0.000156020 0.001012186 15 1 0.000350767 0.000592808 -0.000181410 16 1 -0.000209052 0.000902505 -0.001564146 ------------------------------------------------------------------- Cartesian Forces: Max 0.004331074 RMS 0.001073695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003524403 RMS 0.000668024 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 Update second derivatives using D2CorX and points 12 13 DE= -9.29D-04 DEPred=-9.46D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 4.82D-01 DXNew= 9.6602D-01 1.4459D+00 Trust test= 9.83D-01 RLast= 4.82D-01 DXMaxT set to 9.66D-01 ITU= 1 0 -1 1 0 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00079 0.00379 0.01024 0.01402 0.01948 Eigenvalues --- 0.02948 0.03289 0.04099 0.04391 0.04770 Eigenvalues --- 0.05123 0.05508 0.05808 0.07387 0.07972 Eigenvalues --- 0.08997 0.09101 0.09392 0.10109 0.11767 Eigenvalues --- 0.11846 0.15450 0.16003 0.17875 0.18554 Eigenvalues --- 0.21037 0.28213 0.29757 0.31288 0.32000 Eigenvalues --- 0.32466 0.32491 0.32745 0.32860 0.32952 Eigenvalues --- 0.33091 0.33349 0.34626 0.35325 0.35651 Eigenvalues --- 0.38589 0.57382 RFO step: Lambda=-5.84782218D-04 EMin= 7.94785502D-04 Quartic linear search produced a step of 0.36979. Iteration 1 RMS(Cart)= 0.05636555 RMS(Int)= 0.00162195 Iteration 2 RMS(Cart)= 0.00197691 RMS(Int)= 0.00054997 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00054997 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08895 0.00066 -0.00064 0.00266 0.00202 2.09096 R2 2.08405 0.00061 0.00142 0.00063 0.00204 2.08609 R3 2.90817 -0.00232 0.00328 -0.00774 -0.00446 2.90371 R4 2.90375 0.00051 -0.00380 0.00571 0.00157 2.90532 R5 2.08793 0.00072 0.00481 0.00028 0.00509 2.09302 R6 2.09197 -0.00089 -0.00519 -0.00149 -0.00668 2.08529 R7 2.90421 0.00144 0.00048 -0.00163 -0.00113 2.90309 R8 2.05129 0.00114 0.00213 0.00294 0.00506 2.05635 R9 2.52176 0.00352 -0.00115 0.00566 0.00467 2.52642 R10 2.83246 0.00143 -0.00375 0.00711 0.00328 2.83574 R11 2.06197 -0.00084 -0.00086 -0.00303 -0.00389 2.05808 R12 2.83558 0.00001 0.00149 -0.00220 -0.00044 2.83514 R13 2.09940 0.00043 0.00568 -0.00153 0.00415 2.10354 R14 2.09325 0.00014 -0.00168 0.00006 -0.00163 2.09162 R15 2.10145 0.00000 0.00231 -0.00176 0.00055 2.10201 R16 2.08404 0.00163 0.00233 0.00487 0.00720 2.09123 A1 1.85778 0.00012 0.00027 -0.00018 -0.00026 1.85752 A2 1.91621 -0.00041 -0.00326 -0.00139 -0.00413 1.91208 A3 1.91100 0.00034 -0.00332 0.00577 0.00268 1.91368 A4 1.93369 -0.00063 -0.00340 -0.00581 -0.00874 1.92496 A5 1.91926 0.00017 -0.00161 0.00418 0.00344 1.92271 A6 1.92472 0.00041 0.01086 -0.00235 0.00674 1.93147 A7 1.91770 -0.00067 0.00052 -0.00398 -0.00305 1.91464 A8 1.92097 -0.00040 -0.00449 0.00543 0.00131 1.92228 A9 1.94390 0.00081 0.00404 -0.01052 -0.00777 1.93613 A10 1.85252 0.00022 -0.00016 0.00240 0.00202 1.85454 A11 1.91115 0.00035 -0.00250 0.00356 0.00110 1.91224 A12 1.91540 -0.00033 0.00237 0.00378 0.00687 1.92226 A13 2.13088 -0.00002 -0.00235 -0.00382 -0.00533 2.12555 A14 2.01629 0.00001 -0.00502 -0.00367 -0.00787 2.00843 A15 2.13571 0.00002 0.00731 0.00772 0.01333 2.14904 A16 2.11950 0.00072 -0.00214 0.00434 0.00281 2.12231 A17 2.16187 -0.00087 -0.00240 -0.00446 -0.00826 2.15361 A18 2.00110 0.00016 0.00497 0.00024 0.00582 2.00693 A19 1.98558 -0.00008 0.00033 -0.01118 -0.01231 1.97327 A20 1.90717 0.00000 -0.00245 0.00753 0.00539 1.91256 A21 1.90995 0.00051 0.00236 0.00158 0.00441 1.91436 A22 1.88228 0.00024 -0.00035 0.00533 0.00547 1.88774 A23 1.92380 -0.00053 -0.00024 -0.00187 -0.00169 1.92211 A24 1.84992 -0.00016 0.00027 -0.00049 -0.00042 1.84950 A25 1.94802 -0.00026 0.00925 0.00422 0.01115 1.95917 A26 1.90827 0.00013 0.00377 0.00179 0.00591 1.91418 A27 1.92869 -0.00002 -0.00643 -0.00216 -0.00768 1.92101 A28 1.89104 -0.00011 -0.00095 -0.00112 -0.00157 1.88947 A29 1.93660 0.00027 -0.00521 -0.00187 -0.00630 1.93030 A30 1.84796 -0.00001 -0.00061 -0.00107 -0.00198 1.84597 D1 -3.06505 0.00037 0.02174 -0.04117 -0.01970 -3.08475 D2 -1.03111 0.00000 0.01920 -0.03742 -0.01828 -1.04939 D3 1.09733 -0.00014 0.02187 -0.03597 -0.01393 1.08340 D4 -1.01803 -0.00012 0.01796 -0.04573 -0.02769 -1.04572 D5 1.01591 -0.00049 0.01542 -0.04197 -0.02627 0.98964 D6 -3.13884 -0.00063 0.01809 -0.04053 -0.02191 3.12243 D7 1.11098 -0.00005 0.02100 -0.04595 -0.02468 1.08631 D8 -3.13826 -0.00042 0.01846 -0.04219 -0.02326 3.12166 D9 -1.00983 -0.00057 0.02114 -0.04075 -0.01890 -1.02873 D10 -1.22379 -0.00013 -0.03908 -0.03696 -0.07581 -1.29960 D11 2.96746 0.00008 -0.04594 -0.03941 -0.08498 2.88248 D12 0.94014 0.00002 -0.04375 -0.03792 -0.08162 0.85851 D13 3.02400 -0.00057 -0.03649 -0.04253 -0.07908 2.94493 D14 0.93207 -0.00036 -0.04336 -0.04498 -0.08824 0.84382 D15 -1.09526 -0.00042 -0.04117 -0.04349 -0.08488 -1.18014 D16 0.88648 -0.00016 -0.03834 -0.03646 -0.07490 0.81158 D17 -1.20545 0.00005 -0.04520 -0.03891 -0.08407 -1.28952 D18 3.05041 -0.00001 -0.04301 -0.03742 -0.08071 2.96970 D19 0.65969 0.00035 0.00522 0.07921 0.08430 0.74399 D20 -1.44479 0.00010 0.00722 0.07444 0.08169 -1.36310 D21 2.81994 0.00000 0.00694 0.06993 0.07666 2.89659 D22 -1.46493 0.00043 0.00358 0.08873 0.09247 -1.37245 D23 2.71377 0.00018 0.00558 0.08396 0.08986 2.80363 D24 0.69532 0.00008 0.00531 0.07945 0.08483 0.78014 D25 2.79135 0.00016 0.00386 0.08164 0.08544 2.87679 D26 0.68687 -0.00009 0.00585 0.07687 0.08283 0.76969 D27 -1.33159 -0.00020 0.00558 0.07236 0.07779 -1.25379 D28 0.03419 -0.00012 0.00346 -0.01888 -0.01530 0.01889 D29 -3.06450 -0.00029 -0.00646 -0.02240 -0.02864 -3.09314 D30 -3.07990 -0.00030 0.00748 -0.02961 -0.02206 -3.10196 D31 0.10460 -0.00047 -0.00244 -0.03312 -0.03540 0.06919 D32 2.71946 0.00057 0.03341 0.06430 0.09794 2.81740 D33 -1.46166 0.00050 0.04301 0.06839 0.11123 -1.35043 D34 0.56000 0.00059 0.03876 0.06540 0.10448 0.66448 D35 -0.44796 0.00075 0.02966 0.07435 0.10430 -0.34366 D36 1.65411 0.00068 0.03925 0.07844 0.11759 1.77170 D37 -2.60742 0.00076 0.03500 0.07546 0.11084 -2.49658 D38 -0.21093 0.00041 -0.01649 -0.04576 -0.06210 -0.27303 D39 1.90748 0.00053 -0.01965 -0.03963 -0.05936 1.84812 D40 -2.36365 0.00020 -0.01965 -0.03823 -0.05769 -2.42134 D41 2.97094 0.00023 -0.02557 -0.04916 -0.07459 2.89635 D42 -1.19384 0.00035 -0.02873 -0.04303 -0.07185 -1.26569 D43 0.81821 0.00002 -0.02873 -0.04163 -0.07018 0.74803 Item Value Threshold Converged? Maximum Force 0.003524 0.000450 NO RMS Force 0.000668 0.000300 NO Maximum Displacement 0.214467 0.001800 NO RMS Displacement 0.056290 0.001200 NO Predicted change in Energy=-3.683322D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.876788 0.582270 0.226167 2 1 0 -0.918608 0.353347 -0.855575 3 1 0 -1.784572 1.166462 0.456973 4 6 0 -0.867688 -0.727793 1.029114 5 1 0 -0.885108 -0.501423 2.113175 6 1 0 -1.782742 -1.307965 0.819931 7 6 0 1.631401 0.586304 0.494069 8 1 0 2.555020 1.151423 0.385945 9 6 0 1.630117 -0.745738 0.608240 10 1 0 2.556224 -1.318793 0.615062 11 6 0 0.376863 -1.565544 0.698476 12 1 0 0.230028 -2.083230 -0.275967 13 1 0 0.498803 -2.365951 1.453177 14 6 0 0.380091 1.413793 0.530319 15 1 0 0.292405 1.868892 1.541498 16 1 0 0.453982 2.262483 -0.176012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106490 0.000000 3 H 1.103912 1.770263 0.000000 4 C 1.536578 2.173363 2.180876 0.000000 5 H 2.176065 3.089535 2.516720 1.107580 0.000000 6 H 2.178600 2.512768 2.500906 1.103486 1.768824 7 C 2.522458 2.894538 3.465087 2.873772 3.183939 8 H 3.482351 3.774173 4.340199 3.957277 4.189236 9 C 2.862544 3.137951 3.916566 2.533078 2.941237 10 H 3.943456 4.127139 5.004397 3.499127 3.841250 11 C 2.531368 2.788451 3.491988 1.536248 2.174006 12 H 2.929517 2.755397 3.893110 2.178400 3.074677 13 H 3.477041 3.838485 4.322518 2.175015 2.413975 14 C 1.537427 2.175285 2.179981 2.528267 2.788227 15 H 2.180023 3.083729 2.446106 2.889831 2.707719 16 H 2.180782 2.447572 2.571586 3.484378 3.830498 6 7 8 9 10 6 H 0.000000 7 C 3.918011 0.000000 8 H 5.005308 1.088174 0.000000 9 C 3.465331 1.336926 2.122281 0.000000 10 H 4.343813 2.121162 2.480818 1.089088 0.000000 11 C 2.178300 2.499219 3.496277 1.500290 2.194870 12 H 2.419353 3.111786 4.038154 2.128604 2.605664 13 H 2.593411 3.304311 4.211761 2.149158 2.456004 14 C 3.488508 1.500609 2.195449 2.496439 3.494246 15 H 3.862552 2.129566 2.639980 3.081677 4.018021 16 H 4.329311 2.155203 2.442255 3.323813 4.227381 11 12 13 14 15 11 C 0.000000 12 H 1.113147 0.000000 13 H 1.106839 1.772599 0.000000 14 C 2.984080 3.591905 3.892585 0.000000 15 H 3.537396 4.350441 4.240789 1.112334 0.000000 16 H 3.927399 4.352627 4.907001 1.106634 1.769424 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 -0.678566 -1.204170 -0.320385 2 1 0 -0.597654 -1.208364 -1.423904 3 1 0 -1.207335 -2.132531 -0.042588 4 6 0 0.727825 -1.186412 0.298342 5 1 0 0.650971 -1.241419 1.401883 6 1 0 1.292892 -2.080275 -0.016918 7 6 0 -0.697615 1.294149 0.027228 8 1 0 -1.290980 2.206312 0.026500 9 6 0 0.637348 1.322411 -0.039459 10 1 0 1.186938 2.261790 -0.079828 11 6 0 1.487320 0.087680 -0.101552 12 1 0 1.870968 -0.017485 -1.141193 13 1 0 2.380016 0.207025 0.541833 14 6 0 -1.486731 0.022250 0.133978 15 1 0 -1.798597 -0.106472 1.193911 16 1 0 -2.424706 0.095969 -0.448608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7027185 4.5497918 2.5440840 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 146.4410623581 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS final opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999592 0.003887 0.001976 0.028245 Ang= 3.28 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) = -0.608023592440E-02 A.U. after 11 cycles NFock= 10 Conv=0.99D-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 0.000600089 -0.000614944 0.000759760 2 1 0.000057262 0.000125704 -0.000197164 3 1 -0.000218174 0.000139917 0.000074580 4 6 0.000344026 0.001580269 0.000101160 5 1 0.000083714 0.000176439 -0.000377316 6 1 -0.000473720 -0.000439233 -0.000088859 7 6 -0.000015449 0.000290071 0.000158643 8 1 0.000088212 0.000027747 0.000716977 9 6 0.000293755 0.000187947 -0.000593080 10 1 -0.000334765 -0.000027042 -0.000371184 11 6 -0.000046048 -0.001024519 -0.001056441 12 1 0.000121489 0.000187357 0.000877377 13 1 0.000072270 -0.000350048 0.000320586 14 6 -0.000525156 0.000068426 0.000718753 15 1 -0.000050766 -0.000030183 -0.000533810 16 1 0.000003261 -0.000297907 -0.000509982 ------------------------------------------------------------------- Cartesian Forces: Max 0.001580269 RMS 0.000471837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000871209 RMS 0.000242443 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 13 14 DE= -4.43D-04 DEPred=-3.68D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-01 DXNew= 1.6246D+00 1.4342D+00 Trust test= 1.20D+00 RLast= 4.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 -1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00302 0.00795 0.01386 0.01953 Eigenvalues --- 0.02948 0.03278 0.04129 0.04365 0.04770 Eigenvalues --- 0.05108 0.05509 0.05746 0.07389 0.08111 Eigenvalues --- 0.08932 0.09161 0.09466 0.10074 0.11658 Eigenvalues --- 0.11895 0.15400 0.16007 0.17754 0.18615 Eigenvalues --- 0.21248 0.28473 0.29487 0.31295 0.31988 Eigenvalues --- 0.32297 0.32511 0.32725 0.32880 0.32963 Eigenvalues --- 0.33176 0.33630 0.34855 0.35299 0.35726 Eigenvalues --- 0.38751 0.58063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-2.03607989D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44486 -0.44486 Iteration 1 RMS(Cart)= 0.02266398 RMS(Int)= 0.00041739 Iteration 2 RMS(Cart)= 0.00040554 RMS(Int)= 0.00025564 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00025564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09096 0.00016 0.00090 0.00032 0.00122 2.09218 R2 2.08609 0.00027 0.00091 0.00070 0.00161 2.08770 R3 2.90371 -0.00069 -0.00198 -0.00048 -0.00240 2.90131 R4 2.90532 -0.00058 0.00070 -0.00284 -0.00226 2.90306 R5 2.09302 -0.00033 0.00226 -0.00132 0.00095 2.09397 R6 2.08529 0.00064 -0.00297 0.00286 -0.00011 2.08518 R7 2.90309 0.00058 -0.00050 0.00249 0.00203 2.90512 R8 2.05635 0.00002 0.00225 -0.00083 0.00142 2.05777 R9 2.52642 0.00017 0.00208 -0.00180 0.00028 2.52670 R10 2.83574 -0.00003 0.00146 -0.00162 -0.00025 2.83549 R11 2.05808 -0.00027 -0.00173 -0.00101 -0.00274 2.05533 R12 2.83514 0.00024 -0.00020 0.00147 0.00136 2.83650 R13 2.10354 -0.00087 0.00185 -0.00418 -0.00233 2.10121 R14 2.09162 0.00048 -0.00072 0.00241 0.00169 2.09331 R15 2.10201 -0.00049 0.00025 -0.00244 -0.00219 2.09981 R16 2.09123 0.00010 0.00320 -0.00079 0.00242 2.09365 A1 1.85752 0.00001 -0.00012 -0.00036 -0.00060 1.85692 A2 1.91208 0.00003 -0.00184 0.00185 0.00023 1.91231 A3 1.91368 0.00000 0.00119 -0.00316 -0.00189 1.91179 A4 1.92496 0.00004 -0.00389 0.00190 -0.00180 1.92316 A5 1.92271 -0.00013 0.00153 -0.00162 0.00027 1.92298 A6 1.93147 0.00005 0.00300 0.00131 0.00360 1.93507 A7 1.91464 -0.00027 -0.00136 -0.00187 -0.00308 1.91156 A8 1.92228 0.00005 0.00058 0.00101 0.00173 1.92401 A9 1.93613 0.00027 -0.00345 0.00363 -0.00030 1.93583 A10 1.85454 0.00009 0.00090 0.00085 0.00167 1.85621 A11 1.91224 0.00014 0.00049 -0.00050 -0.00002 1.91222 A12 1.92226 -0.00030 0.00305 -0.00328 0.00005 1.92231 A13 2.12555 -0.00001 -0.00237 -0.00098 -0.00290 2.12264 A14 2.00843 0.00007 -0.00350 0.00001 -0.00305 2.00538 A15 2.14904 -0.00006 0.00593 0.00100 0.00602 2.15507 A16 2.12231 0.00012 0.00125 -0.00052 0.00106 2.12337 A17 2.15361 0.00011 -0.00367 0.00321 -0.00124 2.15237 A18 2.00693 -0.00023 0.00259 -0.00249 0.00043 2.00736 A19 1.97327 -0.00052 -0.00548 -0.00108 -0.00724 1.96603 A20 1.91256 0.00006 0.00240 0.00122 0.00378 1.91635 A21 1.91436 0.00029 0.00196 -0.00083 0.00132 1.91568 A22 1.88774 0.00027 0.00243 0.00369 0.00636 1.89410 A23 1.92211 0.00008 -0.00075 -0.00211 -0.00267 1.91944 A24 1.84950 -0.00015 -0.00018 -0.00079 -0.00106 1.84844 A25 1.95917 0.00009 0.00496 -0.00066 0.00319 1.96236 A26 1.91418 -0.00017 0.00263 0.00084 0.00366 1.91785 A27 1.92101 -0.00005 -0.00341 -0.00276 -0.00579 1.91522 A28 1.88947 0.00011 -0.00070 0.00517 0.00475 1.89423 A29 1.93030 -0.00012 -0.00280 -0.00468 -0.00714 1.92315 A30 1.84597 0.00014 -0.00088 0.00245 0.00144 1.84742 D1 -3.08475 -0.00004 -0.00876 0.00189 -0.00698 -3.09173 D2 -1.04939 -0.00006 -0.00813 0.00241 -0.00576 -1.05515 D3 1.08340 -0.00021 -0.00620 0.00139 -0.00472 1.07868 D4 -1.04572 0.00001 -0.01232 0.00366 -0.00863 -1.05435 D5 0.98964 -0.00001 -0.01169 0.00418 -0.00741 0.98223 D6 3.12243 -0.00016 -0.00975 0.00316 -0.00636 3.11606 D7 1.08631 -0.00009 -0.01098 0.00377 -0.00708 1.07922 D8 3.12166 -0.00011 -0.01035 0.00429 -0.00586 3.11580 D9 -1.02873 -0.00027 -0.00841 0.00328 -0.00482 -1.03355 D10 -1.29960 -0.00005 -0.03373 -0.00086 -0.03450 -1.33410 D11 2.88248 -0.00013 -0.03780 -0.00753 -0.04517 2.83731 D12 0.85851 -0.00017 -0.03631 -0.00940 -0.04570 0.81282 D13 2.94493 0.00002 -0.03518 0.00240 -0.03281 2.91212 D14 0.84382 -0.00007 -0.03926 -0.00428 -0.04348 0.80034 D15 -1.18014 -0.00010 -0.03776 -0.00614 -0.04400 -1.22415 D16 0.81158 0.00002 -0.03332 0.00023 -0.03314 0.77844 D17 -1.28952 -0.00006 -0.03740 -0.00645 -0.04381 -1.33334 D18 2.96970 -0.00010 -0.03590 -0.00832 -0.04434 2.92536 D19 0.74399 0.00001 0.03750 -0.01774 0.01971 0.76371 D20 -1.36310 -0.00002 0.03634 -0.02258 0.01378 -1.34932 D21 2.89659 -0.00004 0.03410 -0.02186 0.01215 2.90874 D22 -1.37245 0.00008 0.04114 -0.01742 0.02378 -1.34868 D23 2.80363 0.00004 0.03997 -0.02226 0.01785 2.82148 D24 0.78014 0.00002 0.03774 -0.02154 0.01621 0.79635 D25 2.87679 0.00005 0.03801 -0.01626 0.02173 2.89852 D26 0.76969 0.00002 0.03685 -0.02110 0.01580 0.78550 D27 -1.25379 0.00000 0.03461 -0.02038 0.01417 -1.23963 D28 0.01889 -0.00019 -0.00681 -0.01444 -0.02119 -0.00230 D29 -3.09314 -0.00032 -0.01274 -0.02314 -0.03581 -3.12895 D30 -3.10196 -0.00017 -0.00982 -0.01634 -0.02612 -3.12808 D31 0.06919 -0.00029 -0.01575 -0.02504 -0.04075 0.02845 D32 2.81740 0.00026 0.04357 0.00804 0.05168 2.86908 D33 -1.35043 0.00018 0.04948 0.01218 0.06160 -1.28883 D34 0.66448 0.00035 0.04648 0.01554 0.06214 0.72662 D35 -0.34366 0.00024 0.04640 0.00981 0.05631 -0.28735 D36 1.77170 0.00016 0.05231 0.01395 0.06622 1.83792 D37 -2.49658 0.00033 0.04931 0.01731 0.06677 -2.42981 D38 -0.27303 0.00028 -0.02762 0.02868 0.00112 -0.27191 D39 1.84812 0.00020 -0.02640 0.03210 0.00565 1.85377 D40 -2.42134 0.00021 -0.02566 0.03210 0.00650 -2.41483 D41 2.89635 0.00016 -0.03318 0.02048 -0.01263 2.88371 D42 -1.26569 0.00008 -0.03196 0.02390 -0.00810 -1.27379 D43 0.74803 0.00010 -0.03122 0.02391 -0.00724 0.74079 Item Value Threshold Converged? Maximum Force 0.000871 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.120723 0.001800 NO RMS Displacement 0.022658 0.001200 NO Predicted change in Energy=-9.002125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879033 0.581284 0.232639 2 1 0 -0.931996 0.353539 -0.849522 3 1 0 -1.786200 1.164031 0.473391 4 6 0 -0.862574 -0.728472 1.033535 5 1 0 -0.861620 -0.499601 2.117724 6 1 0 -1.782102 -1.306502 0.838839 7 6 0 1.628951 0.585741 0.516919 8 1 0 2.555595 1.153711 0.449829 9 6 0 1.629366 -0.748391 0.605583 10 1 0 2.554783 -1.319803 0.612128 11 6 0 0.375606 -1.569957 0.683992 12 1 0 0.223124 -2.076024 -0.294271 13 1 0 0.500148 -2.380322 1.428888 14 6 0 0.378528 1.415111 0.521221 15 1 0 0.285517 1.908654 1.512417 16 1 0 0.461335 2.235537 -0.218722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107134 0.000000 3 H 1.104766 1.771062 0.000000 4 C 1.535307 2.172894 2.179086 0.000000 5 H 2.173053 3.088259 2.515224 1.108083 0.000000 6 H 2.178703 2.515746 2.497419 1.103430 1.770289 7 C 2.524048 2.911963 3.464040 2.863869 3.153329 8 H 3.488770 3.806820 4.341872 3.945530 4.146405 9 C 2.863423 3.145179 3.916749 2.528498 2.924633 10 H 3.943252 4.134504 5.003281 3.493649 3.822480 11 C 2.530944 2.785915 3.491769 1.537325 2.175310 12 H 2.924666 2.746885 3.889042 2.181216 3.078879 13 H 3.479119 3.836168 4.324674 2.177596 2.421986 14 C 1.536231 2.173326 2.179765 2.529377 2.784405 15 H 2.180807 3.078876 2.434348 2.915798 2.735327 16 H 2.176434 2.425117 2.584290 3.479401 3.832776 6 7 8 9 10 6 H 0.000000 7 C 3.914013 0.000000 8 H 5.001959 1.088926 0.000000 9 C 3.464681 1.337075 2.121356 0.000000 10 H 4.342828 2.120690 2.478833 1.087636 0.000000 11 C 2.179241 2.499164 3.496506 1.501011 2.194665 12 H 2.428381 3.117591 4.052813 2.133041 2.613439 13 H 2.590351 3.302031 4.203904 2.148526 2.452207 14 C 3.489467 1.500477 2.193866 2.500491 3.496299 15 H 3.881493 2.132119 2.617688 3.112582 4.047595 16 H 4.324058 2.150889 2.450150 3.308716 4.208715 11 12 13 14 15 11 C 0.000000 12 H 1.111914 0.000000 13 H 1.107733 1.771614 0.000000 14 C 2.989504 3.588482 3.904352 0.000000 15 H 3.577029 4.375577 4.295155 1.111173 0.000000 16 H 3.912036 4.318797 4.901253 1.107913 1.770483 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 -0.707598 -1.189162 -0.313909 2 1 0 -0.623372 -1.210299 -1.417631 3 1 0 -1.258919 -2.102128 -0.025733 4 6 0 0.695577 -1.198674 0.309131 5 1 0 0.610213 -1.229581 1.413489 6 1 0 1.238164 -2.112955 0.013756 7 6 0 -0.661078 1.309265 0.041788 8 1 0 -1.227830 2.238426 0.076627 9 6 0 0.673192 1.304852 -0.044646 10 1 0 1.245661 2.228726 -0.085737 11 6 0 1.491040 0.047968 -0.110975 12 1 0 1.864216 -0.076191 -1.151012 13 1 0 2.392389 0.148975 0.524980 14 6 0 -1.489670 0.060631 0.117820 15 1 0 -1.850094 -0.061000 1.161853 16 1 0 -2.399204 0.166749 -0.505845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7109568 4.5410342 2.5443970 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 146.4370259852 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS final opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.001319 0.001237 0.013000 Ang= 1.50 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) = -0.617779515954E-02 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 -0.000368968 -0.000562901 0.000074087 2 1 -0.000053968 0.000050947 0.000015686 3 1 0.000059979 0.000076324 -0.000070843 4 6 0.000717513 0.000631534 0.000417808 5 1 0.000058809 -0.000182439 -0.000466156 6 1 -0.000433209 -0.000380223 -0.000076112 7 6 0.000597783 0.000121452 -0.000227594 8 1 -0.000116008 -0.000083305 0.000131571 9 6 -0.000741730 0.000546675 0.000201969 10 1 0.000256156 -0.000289739 -0.000128129 11 6 0.000010881 -0.000330420 -0.000622765 12 1 0.000035928 0.000307357 0.000570987 13 1 -0.000132941 -0.000014370 0.000067632 14 6 0.000073180 0.000364361 0.000360492 15 1 -0.000067255 -0.000123368 -0.000205853 16 1 0.000103850 -0.000131884 -0.000042779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741730 RMS 0.000322036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000647170 RMS 0.000148514 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 14 15 DE= -9.76D-05 DEPred=-9.00D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 2.4120D+00 6.4023D-01 Trust test= 1.08D+00 RLast= 2.13D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 -1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.00303 0.00770 0.01390 0.01956 Eigenvalues --- 0.02960 0.03274 0.04147 0.04329 0.04770 Eigenvalues --- 0.05091 0.05506 0.05722 0.07391 0.08136 Eigenvalues --- 0.08914 0.09144 0.09478 0.10042 0.11625 Eigenvalues --- 0.11951 0.15320 0.16008 0.17783 0.18715 Eigenvalues --- 0.21260 0.28697 0.29580 0.31472 0.31947 Eigenvalues --- 0.32282 0.32528 0.32748 0.32887 0.32966 Eigenvalues --- 0.33149 0.33649 0.34338 0.35506 0.35731 Eigenvalues --- 0.38841 0.58063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-3.99213671D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07133 -0.04808 -0.02325 Iteration 1 RMS(Cart)= 0.00687150 RMS(Int)= 0.00003641 Iteration 2 RMS(Cart)= 0.00002989 RMS(Int)= 0.00002761 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09218 -0.00002 0.00013 -0.00025 -0.00011 2.09206 R2 2.08770 -0.00002 0.00016 -0.00015 0.00001 2.08771 R3 2.90131 -0.00020 -0.00027 -0.00077 -0.00104 2.90027 R4 2.90306 0.00037 -0.00012 0.00153 0.00140 2.90446 R5 2.09397 -0.00049 0.00019 -0.00157 -0.00138 2.09259 R6 2.08518 0.00057 -0.00016 0.00189 0.00173 2.08691 R7 2.90512 -0.00030 0.00012 -0.00097 -0.00085 2.90427 R8 2.05777 -0.00015 0.00022 -0.00056 -0.00034 2.05743 R9 2.52670 -0.00008 0.00013 -0.00016 -0.00003 2.52667 R10 2.83549 0.00008 0.00006 0.00051 0.00056 2.83605 R11 2.05533 0.00037 -0.00029 0.00127 0.00098 2.05632 R12 2.83650 -0.00006 0.00009 -0.00012 -0.00002 2.83648 R13 2.10121 -0.00065 -0.00007 -0.00188 -0.00195 2.09926 R14 2.09331 0.00004 0.00008 0.00009 0.00017 2.09349 R15 2.09981 -0.00023 -0.00014 -0.00065 -0.00079 2.09902 R16 2.09365 -0.00006 0.00034 -0.00044 -0.00010 2.09355 A1 1.85692 -0.00004 -0.00005 -0.00070 -0.00076 1.85615 A2 1.91231 0.00000 -0.00008 0.00054 0.00048 1.91278 A3 1.91179 0.00004 -0.00007 0.00020 0.00014 1.91193 A4 1.92316 0.00011 -0.00033 0.00151 0.00120 1.92436 A5 1.92298 -0.00007 0.00010 -0.00061 -0.00047 1.92250 A6 1.93507 -0.00004 0.00041 -0.00092 -0.00059 1.93448 A7 1.91156 0.00008 -0.00029 0.00123 0.00095 1.91252 A8 1.92401 0.00002 0.00015 0.00087 0.00105 1.92505 A9 1.93583 0.00003 -0.00020 -0.00139 -0.00166 1.93417 A10 1.85621 0.00000 0.00017 -0.00019 -0.00004 1.85618 A11 1.91222 -0.00007 0.00002 -0.00013 -0.00010 1.91212 A12 1.92231 -0.00006 0.00016 -0.00032 -0.00013 1.92218 A13 2.12264 0.00014 -0.00033 0.00060 0.00032 2.12296 A14 2.00538 0.00017 -0.00040 0.00073 0.00037 2.00575 A15 2.15507 -0.00031 0.00074 -0.00135 -0.00070 2.15436 A16 2.12337 -0.00004 0.00014 0.00014 0.00032 2.12369 A17 2.15237 0.00029 -0.00028 0.00099 0.00062 2.15300 A18 2.00736 -0.00025 0.00017 -0.00118 -0.00097 2.00638 A19 1.96603 -0.00004 -0.00080 -0.00214 -0.00302 1.96301 A20 1.91635 -0.00003 0.00040 0.00020 0.00061 1.91696 A21 1.91568 -0.00008 0.00020 -0.00059 -0.00037 1.91531 A22 1.89410 0.00007 0.00058 0.00053 0.00113 1.89523 A23 1.91944 0.00008 -0.00023 0.00185 0.00164 1.92109 A24 1.84844 0.00002 -0.00009 0.00032 0.00022 1.84866 A25 1.96236 0.00004 0.00049 0.00067 0.00104 1.96340 A26 1.91785 -0.00010 0.00040 -0.00075 -0.00033 1.91752 A27 1.91522 0.00006 -0.00059 0.00021 -0.00034 1.91488 A28 1.89423 0.00007 0.00030 0.00070 0.00103 1.89525 A29 1.92315 -0.00012 -0.00066 -0.00153 -0.00215 1.92100 A30 1.84742 0.00005 0.00006 0.00069 0.00074 1.84815 D1 -3.09173 -0.00003 -0.00096 -0.00435 -0.00532 -3.09704 D2 -1.05515 0.00004 -0.00084 -0.00335 -0.00419 -1.05933 D3 1.07868 -0.00001 -0.00066 -0.00410 -0.00476 1.07393 D4 -1.05435 -0.00001 -0.00126 -0.00400 -0.00526 -1.05961 D5 0.98223 0.00005 -0.00114 -0.00300 -0.00413 0.97810 D6 3.11606 0.00000 -0.00096 -0.00376 -0.00470 3.11136 D7 1.07922 -0.00005 -0.00108 -0.00436 -0.00543 1.07379 D8 3.11580 0.00001 -0.00096 -0.00336 -0.00430 3.11150 D9 -1.03355 -0.00003 -0.00078 -0.00412 -0.00487 -1.03842 D10 -1.33410 0.00000 -0.00422 -0.00257 -0.00678 -1.34088 D11 2.83731 -0.00004 -0.00520 -0.00338 -0.00856 2.82874 D12 0.81282 -0.00007 -0.00516 -0.00391 -0.00907 0.80375 D13 2.91212 0.00007 -0.00418 -0.00149 -0.00567 2.90645 D14 0.80034 0.00003 -0.00515 -0.00230 -0.00745 0.79289 D15 -1.22415 -0.00001 -0.00511 -0.00283 -0.00795 -1.23210 D16 0.77844 0.00001 -0.00411 -0.00236 -0.00647 0.77197 D17 -1.33334 -0.00003 -0.00508 -0.00317 -0.00825 -1.34159 D18 2.92536 -0.00007 -0.00504 -0.00370 -0.00876 2.91660 D19 0.76371 0.00006 0.00337 0.00924 0.01260 0.77630 D20 -1.34932 0.00003 0.00288 0.00986 0.01275 -1.33657 D21 2.90874 0.00007 0.00265 0.00970 0.01234 2.92108 D22 -1.34868 -0.00001 0.00385 0.00869 0.01254 -1.33614 D23 2.82148 -0.00005 0.00336 0.00931 0.01269 2.83417 D24 0.79635 0.00000 0.00313 0.00915 0.01228 0.80863 D25 2.89852 0.00006 0.00354 0.00919 0.01272 2.91124 D26 0.78550 0.00002 0.00305 0.00981 0.01286 0.79836 D27 -1.23963 0.00007 0.00282 0.00965 0.01246 -1.22717 D28 -0.00230 -0.00008 -0.00187 -0.00293 -0.00479 -0.00709 D29 -3.12895 -0.00004 -0.00322 0.00084 -0.00237 -3.13132 D30 -3.12808 -0.00004 -0.00238 -0.00172 -0.00409 -3.13218 D31 0.02845 -0.00001 -0.00373 0.00205 -0.00167 0.02678 D32 2.86908 0.00006 0.00596 0.00476 0.01073 2.87981 D33 -1.28883 0.00000 0.00698 0.00473 0.01170 -1.27713 D34 0.72662 0.00004 0.00686 0.00512 0.01200 0.73862 D35 -0.28735 0.00003 0.00644 0.00362 0.01008 -0.27728 D36 1.83792 -0.00003 0.00746 0.00360 0.01105 1.84897 D37 -2.42981 0.00001 0.00734 0.00399 0.01134 -2.41847 D38 -0.27191 -0.00001 -0.00136 -0.00845 -0.00981 -0.28172 D39 1.85377 -0.00003 -0.00098 -0.00923 -0.01021 1.84356 D40 -2.41483 0.00007 -0.00088 -0.00754 -0.00841 -2.42324 D41 2.88371 0.00002 -0.00264 -0.00492 -0.00754 2.87617 D42 -1.27379 0.00000 -0.00225 -0.00569 -0.00795 -1.28174 D43 0.74079 0.00010 -0.00215 -0.00401 -0.00615 0.73464 Item Value Threshold Converged? Maximum Force 0.000647 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.024766 0.001800 NO RMS Displacement 0.006874 0.001200 NO Predicted change in Energy=-6.198280D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880053 0.579613 0.233520 2 1 0 -0.935375 0.350267 -0.848123 3 1 0 -1.786843 1.162846 0.474539 4 6 0 -0.860293 -0.728119 1.036591 5 1 0 -0.851410 -0.498296 2.119795 6 1 0 -1.782012 -1.306784 0.849094 7 6 0 1.629215 0.586224 0.521909 8 1 0 2.556121 1.154320 0.462934 9 6 0 1.628703 -0.748006 0.608816 10 1 0 2.554078 -1.320448 0.617579 11 6 0 0.374783 -1.570035 0.679173 12 1 0 0.221248 -2.066483 -0.302673 13 1 0 0.496843 -2.387246 1.417104 14 6 0 0.378141 1.415154 0.518303 15 1 0 0.282854 1.916735 1.504765 16 1 0 0.463430 2.228794 -0.228736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107073 0.000000 3 H 1.104771 1.770513 0.000000 4 C 1.534756 2.172717 2.179482 0.000000 5 H 2.172727 3.087984 2.518193 1.107352 0.000000 6 H 2.179669 2.518563 2.497876 1.104344 1.770410 7 C 2.525794 2.917153 3.464706 2.861825 3.143712 8 H 3.491449 3.815222 4.342988 3.942657 4.133715 9 C 2.863089 3.146963 3.916037 2.525568 2.914855 10 H 3.943474 4.137131 5.003079 3.490610 3.811816 11 C 2.528677 2.781494 3.490435 1.536875 2.174297 12 H 2.915852 2.734223 3.881372 2.180500 3.078662 13 H 3.478357 3.830990 4.325136 2.176996 2.424808 14 C 1.536972 2.174034 2.180075 2.529023 2.781702 15 H 2.180898 3.077984 2.431741 2.919113 2.738100 16 H 2.176793 2.422635 2.587387 3.478021 3.831635 6 7 8 9 10 6 H 0.000000 7 C 3.914971 0.000000 8 H 5.002555 1.088746 0.000000 9 C 3.464527 1.337058 2.121375 0.000000 10 H 4.342288 2.121302 2.479596 1.088156 0.000000 11 C 2.179436 2.499556 3.496728 1.500999 2.194405 12 H 2.432440 3.114347 4.051094 2.133102 2.616396 13 H 2.585192 3.305324 4.206395 2.149778 2.451432 14 C 3.490649 1.500774 2.194242 2.500272 3.496866 15 H 3.883896 2.132827 2.614274 3.116870 4.052765 16 H 4.324817 2.149548 2.451991 3.304648 4.205256 11 12 13 14 15 11 C 0.000000 12 H 1.110880 0.000000 13 H 1.107825 1.771010 0.000000 14 C 2.989522 3.580560 3.908987 0.000000 15 H 3.584357 4.374546 4.310189 1.110753 0.000000 16 H 3.906822 4.302735 4.900789 1.107859 1.770598 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 -0.702802 -1.192356 -0.312465 2 1 0 -0.616392 -1.217129 -1.415883 3 1 0 -1.252389 -2.105955 -0.022968 4 6 0 0.698404 -1.194254 0.313710 5 1 0 0.611586 -1.215945 1.417440 6 1 0 1.244988 -2.109949 0.026788 7 6 0 -0.664343 1.307821 0.044292 8 1 0 -1.232521 2.235628 0.085707 9 6 0 0.669839 1.305785 -0.043334 10 1 0 1.241301 2.230941 -0.083350 11 6 0 1.490295 0.050947 -0.115667 12 1 0 1.854234 -0.074619 -1.157702 13 1 0 2.396981 0.152801 0.512681 14 6 0 -1.490407 0.056773 0.113724 15 1 0 -1.859575 -0.066516 1.154054 16 1 0 -2.394122 0.162445 -0.518325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7126453 4.5416590 2.5458831 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 146.4499406833 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS final opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000494 0.000158 -0.001325 Ang= 0.16 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) = -0.618387751382E-02 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 -0.000131226 -0.000078529 0.000049586 2 1 -0.000021814 0.000037803 -0.000000012 3 1 0.000072482 0.000041729 -0.000012680 4 6 0.000036145 0.000194000 0.000135296 5 1 -0.000011101 -0.000079396 -0.000111735 6 1 -0.000122182 -0.000094058 -0.000038172 7 6 0.000229915 -0.000015210 -0.000063126 8 1 -0.000092114 -0.000039858 0.000047474 9 6 -0.000241257 0.000152334 -0.000014894 10 1 0.000108833 -0.000081347 -0.000012969 11 6 0.000156633 -0.000168911 -0.000133431 12 1 0.000015532 0.000072888 0.000155774 13 1 -0.000001203 0.000032947 0.000021945 14 6 0.000022852 0.000142498 0.000103948 15 1 -0.000039339 -0.000089439 -0.000088334 16 1 0.000017844 -0.000027450 -0.000038669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241257 RMS 0.000097870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172400 RMS 0.000044764 Search for a local minimum. Step number 16 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 14 15 16 DE= -6.08D-06 DEPred=-6.20D-06 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 5.87D-02 DXNew= 2.4120D+00 1.7600D-01 Trust test= 9.81D-01 RLast= 5.87D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 -1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00265 0.00786 0.01396 0.01936 Eigenvalues --- 0.02960 0.03284 0.04153 0.04343 0.04771 Eigenvalues --- 0.05047 0.05526 0.05717 0.07359 0.08083 Eigenvalues --- 0.08856 0.09066 0.09472 0.09850 0.11579 Eigenvalues --- 0.11805 0.15168 0.16018 0.17765 0.18686 Eigenvalues --- 0.20281 0.28291 0.29603 0.30664 0.31677 Eigenvalues --- 0.32172 0.32517 0.32685 0.32785 0.32944 Eigenvalues --- 0.32980 0.33351 0.33719 0.35238 0.35769 Eigenvalues --- 0.38986 0.57966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-4.64475891D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99816 0.10916 -0.17154 0.06422 Iteration 1 RMS(Cart)= 0.00312871 RMS(Int)= 0.00004030 Iteration 2 RMS(Cart)= 0.00000715 RMS(Int)= 0.00003986 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09206 -0.00001 0.00000 0.00004 0.00004 2.09210 R2 2.08771 -0.00004 0.00004 -0.00009 -0.00005 2.08766 R3 2.90027 0.00002 0.00003 -0.00047 -0.00044 2.89983 R4 2.90446 0.00006 -0.00035 0.00078 0.00045 2.90491 R5 2.09259 -0.00013 -0.00022 -0.00036 -0.00058 2.09201 R6 2.08691 0.00016 0.00041 0.00035 0.00077 2.08767 R7 2.90427 0.00011 0.00029 0.00020 0.00049 2.90477 R8 2.05743 -0.00010 -0.00017 -0.00013 -0.00030 2.05713 R9 2.52667 -0.00005 -0.00027 0.00022 -0.00006 2.52662 R10 2.83605 0.00006 -0.00024 0.00045 0.00022 2.83627 R11 2.05632 0.00014 -0.00005 0.00055 0.00050 2.05682 R12 2.83648 -0.00004 0.00017 -0.00038 -0.00022 2.83626 R13 2.09926 -0.00017 -0.00051 -0.00042 -0.00093 2.09833 R14 2.09349 -0.00001 0.00029 -0.00018 0.00010 2.09359 R15 2.09902 -0.00012 -0.00027 -0.00026 -0.00053 2.09849 R16 2.09355 0.00001 -0.00020 0.00033 0.00013 2.09368 A1 1.85615 -0.00001 -0.00005 -0.00018 -0.00020 1.85595 A2 1.91278 0.00002 0.00029 -0.00007 0.00018 1.91296 A3 1.91193 -0.00001 -0.00038 0.00035 -0.00003 1.91190 A4 1.92436 0.00005 0.00037 -0.00032 0.00002 1.92438 A5 1.92250 -0.00003 -0.00019 -0.00058 -0.00083 1.92167 A6 1.93448 -0.00002 -0.00005 0.00076 0.00083 1.93531 A7 1.91252 0.00003 -0.00014 0.00034 0.00017 1.91269 A8 1.92505 0.00001 0.00010 -0.00060 -0.00052 1.92453 A9 1.93417 -0.00001 0.00047 0.00100 0.00156 1.93573 A10 1.85618 -0.00001 0.00005 -0.00014 -0.00008 1.85610 A11 1.91212 -0.00004 -0.00007 -0.00030 -0.00037 1.91175 A12 1.92218 0.00001 -0.00044 -0.00034 -0.00083 1.92135 A13 2.12296 0.00004 0.00003 0.00026 0.00023 2.12319 A14 2.00575 0.00001 0.00018 0.00008 0.00019 2.00594 A15 2.15436 -0.00005 -0.00021 -0.00034 -0.00042 2.15395 A16 2.12369 -0.00002 -0.00007 -0.00002 -0.00014 2.12355 A17 2.15300 0.00007 0.00040 0.00043 0.00094 2.15393 A18 2.00638 -0.00005 -0.00033 -0.00042 -0.00079 2.00559 A19 1.96301 -0.00001 0.00002 0.00076 0.00089 1.96390 A20 1.91696 0.00000 0.00006 -0.00003 0.00000 1.91696 A21 1.91531 -0.00001 -0.00014 -0.00059 -0.00077 1.91454 A22 1.89523 0.00000 0.00033 0.00022 0.00051 1.89574 A23 1.92109 0.00001 -0.00018 -0.00061 -0.00082 1.92026 A24 1.84866 0.00001 -0.00009 0.00023 0.00016 1.84882 A25 1.96340 0.00004 -0.00038 0.00038 0.00017 1.96357 A26 1.91752 -0.00006 0.00001 -0.00046 -0.00048 1.91704 A27 1.91488 0.00000 -0.00013 -0.00005 -0.00024 1.91464 A28 1.89525 0.00002 0.00061 0.00000 0.00056 1.89582 A29 1.92100 -0.00003 -0.00036 -0.00021 -0.00062 1.92039 A30 1.84815 0.00003 0.00028 0.00034 0.00064 1.84879 D1 -3.09704 -0.00001 0.00053 0.00439 0.00493 -3.09211 D2 -1.05933 0.00001 0.00056 0.00407 0.00463 -1.05470 D3 1.07393 0.00002 0.00040 0.00390 0.00428 1.07821 D4 -1.05961 0.00002 0.00086 0.00394 0.00480 -1.05481 D5 0.97810 0.00003 0.00090 0.00362 0.00450 0.98260 D6 3.11136 0.00005 0.00073 0.00345 0.00415 3.11551 D7 1.07379 0.00000 0.00083 0.00351 0.00432 1.07811 D8 3.11150 0.00002 0.00087 0.00318 0.00402 3.11552 D9 -1.03842 0.00003 0.00071 0.00302 0.00367 -1.03475 D10 -1.34088 -0.00001 0.00118 -0.00205 -0.00089 -1.34177 D11 2.82874 -0.00002 0.00063 -0.00198 -0.00138 2.82736 D12 0.80375 -0.00002 0.00035 -0.00210 -0.00174 0.80201 D13 2.90645 0.00002 0.00157 -0.00171 -0.00014 2.90631 D14 0.79289 0.00002 0.00101 -0.00164 -0.00063 0.79226 D15 -1.23210 0.00001 0.00074 -0.00175 -0.00099 -1.23309 D16 0.77197 -0.00001 0.00127 -0.00143 -0.00016 0.77181 D17 -1.34159 -0.00001 0.00071 -0.00135 -0.00065 -1.34224 D18 2.91660 -0.00002 0.00044 -0.00147 -0.00101 2.91559 D19 0.77630 -0.00001 -0.00332 -0.00308 -0.00639 0.76991 D20 -1.33657 -0.00001 -0.00379 -0.00384 -0.00764 -1.34421 D21 2.92108 -0.00001 -0.00364 -0.00377 -0.00739 2.91369 D22 -1.33614 -0.00002 -0.00341 -0.00395 -0.00737 -1.34351 D23 2.83417 -0.00002 -0.00388 -0.00471 -0.00861 2.82555 D24 0.80863 -0.00002 -0.00373 -0.00463 -0.00837 0.80027 D25 2.91124 0.00000 -0.00318 -0.00339 -0.00657 2.90467 D26 0.79836 0.00000 -0.00365 -0.00416 -0.00781 0.79055 D27 -1.22717 0.00000 -0.00350 -0.00408 -0.00757 -1.23474 D28 -0.00709 -0.00002 -0.00128 -0.00091 -0.00221 -0.00930 D29 -3.13132 -0.00003 -0.00200 -0.00079 -0.00281 -3.13413 D30 -3.13218 0.00000 -0.00138 -0.00078 -0.00217 -3.13435 D31 0.02678 -0.00001 -0.00210 -0.00066 -0.00278 0.02400 D32 2.87981 0.00003 -0.00076 0.00048 -0.00030 2.87951 D33 -1.27713 -0.00001 -0.00055 0.00015 -0.00040 -1.27753 D34 0.73862 0.00002 -0.00006 0.00043 0.00035 0.73896 D35 -0.27728 0.00001 -0.00067 0.00036 -0.00033 -0.27761 D36 1.84897 -0.00003 -0.00047 0.00003 -0.00043 1.84854 D37 -2.41847 0.00000 0.00003 0.00031 0.00032 -2.41816 D38 -0.28172 0.00001 0.00413 0.00216 0.00627 -0.27545 D39 1.84356 0.00000 0.00444 0.00276 0.00721 1.85077 D40 -2.42324 0.00002 0.00442 0.00283 0.00724 -2.41601 D41 2.87617 0.00000 0.00345 0.00227 0.00570 2.88187 D42 -1.28174 -0.00001 0.00376 0.00287 0.00664 -1.27510 D43 0.73464 0.00001 0.00374 0.00294 0.00667 0.74131 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.011673 0.001800 NO RMS Displacement 0.003128 0.001200 NO Predicted change in Energy=-1.380335D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880085 0.580413 0.234085 2 1 0 -0.936558 0.353150 -0.847959 3 1 0 -1.786070 1.164170 0.476726 4 6 0 -0.861097 -0.728497 1.034803 5 1 0 -0.856205 -0.500817 2.118169 6 1 0 -1.781983 -1.307849 0.842994 7 6 0 1.629785 0.586492 0.521056 8 1 0 2.556633 1.154363 0.461929 9 6 0 1.628752 -0.747783 0.606797 10 1 0 2.554119 -1.320780 0.612366 11 6 0 0.375447 -1.570214 0.680885 12 1 0 0.222219 -2.071814 -0.297830 13 1 0 0.498608 -2.383280 1.423281 14 6 0 0.378630 1.415516 0.519137 15 1 0 0.283363 1.916011 1.505836 16 1 0 0.463872 2.229454 -0.227684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107094 0.000000 3 H 1.104743 1.770372 0.000000 4 C 1.534522 2.172659 2.179269 0.000000 5 H 2.172419 3.087658 2.516181 1.107043 0.000000 6 H 2.179387 2.516542 2.499010 1.104749 1.770434 7 C 2.526230 2.918008 3.464642 2.863150 3.148517 8 H 3.491756 3.815774 4.342739 3.943884 4.138866 9 C 2.863090 3.147886 3.915801 2.526443 2.918947 10 H 3.943525 4.137562 5.003061 3.491841 3.817079 11 C 2.530057 2.785327 3.491518 1.537136 2.174020 12 H 2.921013 2.743329 3.886484 2.180364 3.077025 13 H 3.478284 3.834877 4.324364 2.176700 2.421168 14 C 1.537210 2.174234 2.179656 2.529749 2.784611 15 H 2.180546 3.077514 2.430408 2.919774 2.741281 16 H 2.176875 2.422078 2.587134 3.478346 3.834059 6 7 8 9 10 6 H 0.000000 7 C 3.915652 0.000000 8 H 5.003127 1.088586 0.000000 9 C 3.464473 1.337028 2.121346 0.000000 10 H 4.342250 2.121419 2.479711 1.088421 0.000000 11 C 2.179362 2.500058 3.496974 1.500885 2.193974 12 H 2.429392 3.117436 4.054002 2.133012 2.613478 13 H 2.587350 3.303501 4.204114 2.149121 2.451859 14 C 3.491397 1.500891 2.194349 2.500071 3.496964 15 H 3.885651 2.133135 2.614881 3.116752 4.053570 16 H 4.324665 2.149252 2.451741 3.304125 4.204637 11 12 13 14 15 11 C 0.000000 12 H 1.110389 0.000000 13 H 1.107880 1.770770 0.000000 14 C 2.990110 3.585160 3.906754 0.000000 15 H 3.583683 4.377179 4.305467 1.110471 0.000000 16 H 3.907786 4.308622 4.899409 1.107927 1.770854 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 -0.701483 -1.193480 -0.312222 2 1 0 -0.617049 -1.218796 -1.415802 3 1 0 -1.249973 -2.107304 -0.021464 4 6 0 0.700526 -1.194149 0.311577 5 1 0 0.615778 -1.220431 1.415058 6 1 0 1.248694 -2.107907 0.019981 7 6 0 -0.666632 1.307247 0.044135 8 1 0 -1.236063 2.234090 0.085705 9 6 0 0.667452 1.306850 -0.044542 10 1 0 1.237601 2.233002 -0.087352 11 6 0 1.490765 0.053841 -0.113665 12 1 0 1.860514 -0.070486 -1.153276 13 1 0 2.393704 0.157816 0.519809 14 6 0 -1.490616 0.054748 0.114643 15 1 0 -1.858578 -0.069544 1.154980 16 1 0 -2.394701 0.159216 -0.517194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112445 4.5407157 2.5444515 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 146.4386294990 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS final opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000143 -0.000007 -0.000780 Ang= -0.09 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) = -0.618488258189E-02 A.U. after 10 cycles NFock= 9 Conv=0.71D-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 0.000026236 0.000029219 -0.000050894 2 1 0.000014771 0.000015047 0.000016927 3 1 0.000014651 0.000025487 -0.000006777 4 6 -0.000006426 -0.000030142 0.000049563 5 1 -0.000004487 -0.000016714 0.000021756 6 1 -0.000003387 -0.000003331 0.000009759 7 6 0.000009990 -0.000062330 -0.000024289 8 1 -0.000044672 -0.000009356 -0.000010819 9 6 -0.000082112 0.000095201 0.000020873 10 1 0.000045433 -0.000002223 0.000019762 11 6 0.000032180 0.000041771 -0.000011605 12 1 -0.000004835 0.000002382 -0.000043492 13 1 -0.000002029 -0.000007744 0.000012008 14 6 0.000013966 -0.000028802 -0.000012305 15 1 -0.000001714 -0.000026440 0.000001597 16 1 -0.000007566 -0.000022029 0.000007936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095201 RMS 0.000029957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104804 RMS 0.000021138 Search for a local minimum. Step number 17 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 14 15 16 17 DE= -1.01D-06 DEPred=-1.38D-06 R= 7.28D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-02 DXNew= 2.4120D+00 9.4856D-02 Trust test= 7.28D-01 RLast= 3.16D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 -1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00131 0.00341 0.00799 0.01394 0.01921 Eigenvalues --- 0.02962 0.03287 0.04142 0.04321 0.04770 Eigenvalues --- 0.04992 0.05515 0.05693 0.07286 0.07859 Eigenvalues --- 0.08732 0.09155 0.09394 0.09803 0.11636 Eigenvalues --- 0.11665 0.15366 0.16013 0.17824 0.18628 Eigenvalues --- 0.19761 0.28818 0.29494 0.29999 0.31650 Eigenvalues --- 0.32206 0.32472 0.32720 0.32846 0.32938 Eigenvalues --- 0.33033 0.33285 0.33927 0.35313 0.35881 Eigenvalues --- 0.39092 0.58037 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.03239956D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77488 0.27894 -0.05837 -0.00728 0.01184 Iteration 1 RMS(Cart)= 0.00081583 RMS(Int)= 0.00000984 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09210 -0.00002 -0.00004 -0.00003 -0.00008 2.09203 R2 2.08766 0.00000 -0.00002 -0.00001 -0.00003 2.08764 R3 2.89983 0.00005 0.00011 0.00007 0.00018 2.90000 R4 2.90491 -0.00006 -0.00003 -0.00014 -0.00017 2.90474 R5 2.09201 0.00002 -0.00001 0.00001 0.00001 2.09201 R6 2.08767 0.00000 0.00000 0.00004 0.00004 2.08771 R7 2.90477 0.00000 -0.00015 0.00017 0.00002 2.90478 R8 2.05713 -0.00004 -0.00002 -0.00010 -0.00012 2.05701 R9 2.52662 -0.00010 -0.00005 -0.00008 -0.00013 2.52649 R10 2.83627 -0.00006 -0.00006 -0.00005 -0.00010 2.83617 R11 2.05682 0.00004 0.00000 0.00015 0.00015 2.05697 R12 2.83626 -0.00002 0.00005 -0.00014 -0.00009 2.83617 R13 2.09833 0.00004 0.00007 0.00005 0.00012 2.09845 R14 2.09359 0.00001 0.00000 -0.00001 -0.00001 2.09358 R15 2.09849 -0.00001 0.00008 -0.00008 0.00000 2.09848 R16 2.09368 -0.00002 -0.00013 0.00005 -0.00008 2.09359 A1 1.85595 0.00000 0.00001 0.00001 0.00003 1.85598 A2 1.91296 0.00002 0.00003 0.00010 0.00013 1.91309 A3 1.91190 -0.00001 -0.00001 -0.00007 -0.00008 1.91182 A4 1.92438 0.00002 0.00017 0.00012 0.00029 1.92467 A5 1.92167 -0.00001 0.00012 -0.00029 -0.00018 1.92149 A6 1.93531 -0.00001 -0.00031 0.00011 -0.00017 1.93514 A7 1.91269 0.00003 0.00006 0.00024 0.00029 1.91298 A8 1.92453 0.00001 0.00015 -0.00003 0.00011 1.92465 A9 1.93573 -0.00004 -0.00035 -0.00015 -0.00047 1.93526 A10 1.85610 -0.00001 -0.00002 -0.00008 -0.00010 1.85600 A11 1.91175 0.00000 0.00007 0.00001 0.00008 1.91183 A12 1.92135 0.00002 0.00010 0.00002 0.00011 1.92146 A13 2.12319 0.00001 0.00004 0.00011 0.00014 2.12333 A14 2.00594 -0.00002 0.00008 -0.00012 -0.00005 2.00589 A15 2.15395 0.00001 -0.00013 0.00000 -0.00009 2.15385 A16 2.12355 -0.00003 0.00001 -0.00008 -0.00008 2.12347 A17 2.15393 0.00001 -0.00007 -0.00002 -0.00007 2.15386 A18 2.00559 0.00002 0.00006 0.00010 0.00015 2.00573 A19 1.96390 0.00000 -0.00018 -0.00005 -0.00021 1.96369 A20 1.91696 0.00001 -0.00005 0.00003 -0.00002 1.91694 A21 1.91454 -0.00002 0.00010 -0.00001 0.00008 1.91462 A22 1.89574 -0.00001 -0.00015 -0.00006 -0.00021 1.89553 A23 1.92026 0.00000 0.00031 -0.00004 0.00026 1.92052 A24 1.84882 0.00001 -0.00002 0.00013 0.00012 1.84894 A25 1.96357 0.00002 -0.00013 0.00022 0.00013 1.96370 A26 1.91704 -0.00001 0.00000 -0.00020 -0.00020 1.91684 A27 1.91464 -0.00001 0.00015 -0.00014 0.00000 1.91464 A28 1.89582 0.00000 -0.00007 -0.00010 -0.00019 1.89563 A29 1.92039 -0.00001 0.00013 0.00000 0.00012 1.92051 A30 1.84879 0.00001 -0.00009 0.00022 0.00014 1.84893 D1 -3.09211 -0.00001 -0.00113 0.00035 -0.00078 -3.09289 D2 -1.05470 0.00000 -0.00103 0.00037 -0.00065 -1.05536 D3 1.07821 0.00000 -0.00103 0.00027 -0.00076 1.07744 D4 -1.05481 0.00001 -0.00100 0.00050 -0.00050 -1.05531 D5 0.98260 0.00001 -0.00089 0.00052 -0.00038 0.98222 D6 3.11551 0.00002 -0.00090 0.00042 -0.00049 3.11502 D7 1.07811 0.00000 -0.00094 0.00029 -0.00066 1.07746 D8 3.11552 0.00001 -0.00084 0.00031 -0.00053 3.11499 D9 -1.03475 0.00001 -0.00084 0.00021 -0.00064 -1.03539 D10 -1.34177 0.00000 0.00089 -0.00086 0.00003 -1.34175 D11 2.82736 0.00000 0.00106 -0.00074 0.00032 2.82768 D12 0.80201 0.00000 0.00108 -0.00081 0.00027 0.80228 D13 2.90631 0.00001 0.00081 -0.00067 0.00014 2.90646 D14 0.79226 0.00001 0.00098 -0.00054 0.00044 0.79270 D15 -1.23309 0.00001 0.00100 -0.00061 0.00039 -1.23271 D16 0.77181 0.00001 0.00072 -0.00070 0.00002 0.77184 D17 -1.34224 0.00001 0.00090 -0.00058 0.00031 -1.34192 D18 2.91559 0.00000 0.00091 -0.00065 0.00027 2.91586 D19 0.76991 0.00001 0.00103 0.00063 0.00166 0.77157 D20 -1.34421 0.00001 0.00138 0.00072 0.00209 -1.34212 D21 2.91369 0.00000 0.00137 0.00054 0.00191 2.91560 D22 -1.34351 0.00000 0.00113 0.00042 0.00155 -1.34196 D23 2.82555 0.00000 0.00148 0.00051 0.00198 2.82753 D24 0.80027 -0.00001 0.00147 0.00034 0.00180 0.80207 D25 2.90467 0.00000 0.00105 0.00050 0.00156 2.90623 D26 0.79055 0.00000 0.00140 0.00059 0.00199 0.79254 D27 -1.23474 0.00000 0.00139 0.00042 0.00181 -1.23293 D28 -0.00930 0.00000 0.00052 0.00007 0.00058 -0.00871 D29 -3.13413 0.00001 0.00101 -0.00011 0.00089 -3.13324 D30 -3.13435 0.00000 0.00065 0.00052 0.00116 -3.13318 D31 0.02400 0.00000 0.00114 0.00034 0.00147 0.02547 D32 2.87951 -0.00001 -0.00075 0.00095 0.00020 2.87971 D33 -1.27753 -0.00001 -0.00088 0.00077 -0.00010 -1.27763 D34 0.73896 0.00000 -0.00095 0.00098 0.00002 0.73899 D35 -0.27761 0.00000 -0.00087 0.00053 -0.00035 -0.27795 D36 1.84854 -0.00001 -0.00100 0.00035 -0.00065 1.84789 D37 -2.41816 0.00000 -0.00108 0.00056 -0.00052 -2.41868 D38 -0.27545 -0.00003 -0.00121 -0.00096 -0.00218 -0.27763 D39 1.85077 -0.00002 -0.00149 -0.00100 -0.00249 1.84827 D40 -2.41601 -0.00001 -0.00143 -0.00089 -0.00233 -2.41833 D41 2.88187 -0.00002 -0.00075 -0.00113 -0.00188 2.87998 D42 -1.27510 -0.00001 -0.00103 -0.00117 -0.00220 -1.27730 D43 0.74131 0.00000 -0.00097 -0.00106 -0.00203 0.73928 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003638 0.001800 NO RMS Displacement 0.000816 0.001200 YES Predicted change in Energy=-1.907525D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880126 0.580240 0.234026 2 1 0 -0.936558 0.352682 -0.847917 3 1 0 -1.785950 1.164318 0.476435 4 6 0 -0.860961 -0.728430 1.035316 5 1 0 -0.855293 -0.500625 2.118655 6 1 0 -1.782045 -1.307773 0.844324 7 6 0 1.629741 0.586423 0.520936 8 1 0 2.556465 1.154373 0.461816 9 6 0 1.628707 -0.747734 0.607485 10 1 0 2.554217 -1.320638 0.614291 11 6 0 0.375358 -1.570106 0.680471 12 1 0 0.222178 -2.070176 -0.299105 13 1 0 0.498160 -2.384259 1.421725 14 6 0 0.378567 1.415317 0.518769 15 1 0 0.283285 1.915778 1.505483 16 1 0 0.463682 2.229145 -0.228119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107054 0.000000 3 H 1.104729 1.770347 0.000000 4 C 1.534617 2.172805 2.179552 0.000000 5 H 2.172719 3.087926 2.516952 1.107046 0.000000 6 H 2.179567 2.517070 2.499319 1.104768 1.770389 7 C 2.526221 2.917925 3.464519 2.863044 3.147979 8 H 3.491658 3.815668 4.342451 3.943685 4.138143 9 C 2.863081 3.147967 3.915738 2.526234 2.918039 10 H 3.943685 4.138063 5.003105 3.491620 3.815795 11 C 2.529731 2.784638 3.491412 1.537146 2.174089 12 H 2.919590 2.741186 3.885356 2.180401 3.077336 13 H 3.478298 3.834128 4.324712 2.176762 2.421905 14 C 1.537121 2.174069 2.179432 2.529604 2.784398 15 H 2.180319 3.077300 2.430095 2.919279 2.740683 16 H 2.176761 2.421969 2.586715 3.478246 3.833886 6 7 8 9 10 6 H 0.000000 7 C 3.915717 0.000000 8 H 5.003114 1.088522 0.000000 9 C 3.464530 1.336962 2.121313 0.000000 10 H 4.342378 2.121380 2.479705 1.088501 0.000000 11 C 2.179461 2.499909 3.496831 1.500835 2.194093 12 H 2.430143 3.116283 4.052853 2.132858 2.614289 13 H 2.586802 3.304065 4.204755 2.149265 2.451655 14 C 3.491339 1.500836 2.194214 2.499902 3.496860 15 H 3.885100 2.132947 2.614637 3.116225 4.052869 16 H 4.324721 2.149259 2.451711 3.304138 4.204872 11 12 13 14 15 11 C 0.000000 12 H 1.110452 0.000000 13 H 1.107873 1.770896 0.000000 14 C 2.989801 3.583578 3.907226 0.000000 15 H 3.583365 4.375854 4.306217 1.110470 0.000000 16 H 3.907383 4.306683 4.899661 1.107882 1.770908 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 -0.701467 -1.193479 -0.312145 2 1 0 -0.616892 -1.218833 -1.415673 3 1 0 -1.250319 -2.107082 -0.021430 4 6 0 0.700471 -1.194034 0.312049 5 1 0 0.615758 -1.219462 1.415556 6 1 0 1.248635 -2.108067 0.021238 7 6 0 -0.666517 1.307268 0.043997 8 1 0 -1.235963 2.234026 0.085605 9 6 0 0.667541 1.306758 -0.044061 10 1 0 1.237812 2.232978 -0.085774 11 6 0 1.490564 0.053679 -0.114309 12 1 0 1.858521 -0.070669 -1.154621 13 1 0 2.394532 0.157314 0.517740 14 6 0 -1.490472 0.054813 0.114445 15 1 0 -1.858254 -0.069403 1.154854 16 1 0 -2.394545 0.159172 -0.517349 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7114041 4.5412641 2.5448024 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 146.4421495739 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS final opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 -0.000040 0.000029 Ang= 0.01 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) = -0.618507607939E-02 A.U. after 9 cycles NFock= 8 Conv=0.22D-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 -0.000008526 -0.000010781 -0.000006218 2 1 -0.000001721 -0.000005688 0.000003635 3 1 -0.000004893 0.000000216 0.000001695 4 6 -0.000026466 -0.000012810 -0.000007122 5 1 -0.000001536 -0.000001884 0.000002594 6 1 0.000011301 0.000008603 0.000002635 7 6 0.000016000 -0.000001299 0.000007221 8 1 -0.000009741 0.000002010 -0.000006237 9 6 -0.000000262 -0.000004556 0.000002660 10 1 0.000008381 0.000006163 0.000003610 11 6 0.000003378 0.000007562 0.000003345 12 1 -0.000009355 -0.000002484 -0.000014457 13 1 -0.000000040 -0.000000273 0.000005128 14 6 0.000018644 0.000017771 -0.000005010 15 1 0.000005335 -0.000000921 0.000009209 16 1 -0.000000498 -0.000001629 -0.000002685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026466 RMS 0.000008239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026992 RMS 0.000005233 Search for a local minimum. Step number 18 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 14 15 16 17 18 DE= -1.93D-07 DEPred=-1.91D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 8.34D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 -1 1 0 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00136 0.00347 0.00749 0.01402 0.01934 Eigenvalues --- 0.02962 0.03264 0.04142 0.04366 0.04773 Eigenvalues --- 0.04996 0.05483 0.05655 0.07300 0.08116 Eigenvalues --- 0.08735 0.09079 0.09332 0.09786 0.11629 Eigenvalues --- 0.11683 0.15189 0.15860 0.17669 0.18570 Eigenvalues --- 0.19900 0.28779 0.29506 0.30823 0.31803 Eigenvalues --- 0.32223 0.32458 0.32654 0.32921 0.32944 Eigenvalues --- 0.33034 0.33388 0.34508 0.35347 0.36050 Eigenvalues --- 0.39409 0.58944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.42432120D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.98331 -0.00196 0.01828 -0.00458 0.00495 Iteration 1 RMS(Cart)= 0.00009888 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09203 0.00000 -0.00001 -0.00001 -0.00001 2.09202 R2 2.08764 0.00000 -0.00001 0.00002 0.00001 2.08765 R3 2.90000 0.00000 0.00002 -0.00002 0.00000 2.90000 R4 2.90474 0.00003 0.00001 0.00007 0.00007 2.90481 R5 2.09201 0.00000 0.00001 0.00000 0.00000 2.09202 R6 2.08771 -0.00001 -0.00001 -0.00003 -0.00004 2.08767 R7 2.90478 0.00000 -0.00002 0.00002 0.00000 2.90479 R8 2.05701 -0.00001 0.00000 -0.00002 -0.00002 2.05699 R9 2.52649 0.00000 0.00000 -0.00001 -0.00001 2.52649 R10 2.83617 0.00000 0.00000 -0.00001 -0.00001 2.83615 R11 2.05697 0.00000 0.00000 0.00002 0.00002 2.05699 R12 2.83617 0.00001 0.00000 0.00003 0.00003 2.83620 R13 2.09845 0.00002 0.00003 0.00003 0.00006 2.09851 R14 2.09358 0.00000 -0.00001 0.00001 0.00000 2.09358 R15 2.09848 0.00001 0.00002 0.00001 0.00003 2.09851 R16 2.09359 0.00000 -0.00001 0.00001 0.00000 2.09359 A1 1.85598 0.00000 0.00001 0.00000 0.00001 1.85599 A2 1.91309 0.00000 -0.00001 -0.00006 -0.00007 1.91302 A3 1.91182 0.00000 0.00001 0.00001 0.00002 1.91184 A4 1.92467 0.00000 0.00000 -0.00001 -0.00001 1.92465 A5 1.92149 0.00000 0.00002 -0.00001 0.00000 1.92149 A6 1.93514 0.00000 -0.00003 0.00007 0.00004 1.93518 A7 1.91298 0.00000 0.00001 0.00003 0.00004 1.91302 A8 1.92465 0.00000 0.00000 0.00000 0.00000 1.92465 A9 1.93526 -0.00001 -0.00002 -0.00004 -0.00006 1.93521 A10 1.85600 0.00000 -0.00001 0.00000 -0.00001 1.85599 A11 1.91183 0.00000 0.00001 0.00000 0.00000 1.91183 A12 1.92146 0.00001 0.00001 0.00001 0.00003 1.92149 A13 2.12333 0.00001 0.00001 0.00005 0.00006 2.12339 A14 2.00589 -0.00001 0.00001 -0.00005 -0.00004 2.00585 A15 2.15385 0.00000 -0.00002 0.00000 -0.00002 2.15384 A16 2.12347 -0.00001 0.00000 -0.00006 -0.00006 2.12341 A17 2.15386 0.00000 -0.00001 -0.00001 -0.00002 2.15385 A18 2.00573 0.00001 0.00001 0.00006 0.00007 2.00581 A19 1.96369 0.00001 0.00002 0.00002 0.00005 1.96374 A20 1.91694 -0.00001 -0.00002 -0.00007 -0.00008 1.91686 A21 1.91462 0.00000 0.00001 -0.00002 -0.00002 1.91460 A22 1.89553 0.00000 -0.00004 0.00004 0.00000 1.89552 A23 1.92052 0.00000 0.00002 -0.00001 0.00002 1.92054 A24 1.84894 0.00000 0.00000 0.00004 0.00004 1.84898 A25 1.96370 0.00000 -0.00002 0.00004 0.00002 1.96372 A26 1.91684 0.00000 -0.00001 0.00002 0.00001 1.91685 A27 1.91464 0.00000 0.00003 -0.00004 -0.00001 1.91463 A28 1.89563 0.00000 -0.00003 -0.00005 -0.00008 1.89554 A29 1.92051 0.00000 0.00005 -0.00002 0.00002 1.92053 A30 1.84893 0.00000 -0.00002 0.00007 0.00004 1.84897 D1 -3.09289 0.00000 -0.00004 0.00011 0.00007 -3.09282 D2 -1.05536 0.00000 -0.00005 0.00013 0.00008 -1.05528 D3 1.07744 0.00000 -0.00004 0.00012 0.00008 1.07752 D4 -1.05531 0.00000 -0.00004 0.00007 0.00003 -1.05528 D5 0.98222 0.00000 -0.00004 0.00008 0.00005 0.98227 D6 3.11502 0.00000 -0.00004 0.00008 0.00004 3.11507 D7 1.07746 0.00000 -0.00003 0.00009 0.00006 1.07752 D8 3.11499 0.00000 -0.00004 0.00011 0.00007 3.11507 D9 -1.03539 0.00000 -0.00003 0.00010 0.00007 -1.03532 D10 -1.34175 0.00000 0.00019 -0.00017 0.00002 -1.34173 D11 2.82768 0.00001 0.00025 -0.00014 0.00011 2.82779 D12 0.80228 0.00000 0.00026 -0.00021 0.00005 0.80233 D13 2.90646 0.00000 0.00016 -0.00017 -0.00001 2.90645 D14 0.79270 0.00000 0.00022 -0.00014 0.00008 0.79278 D15 -1.23271 0.00000 0.00023 -0.00021 0.00003 -1.23268 D16 0.77184 0.00000 0.00017 -0.00019 -0.00002 0.77181 D17 -1.34192 0.00000 0.00023 -0.00016 0.00006 -1.34186 D18 2.91586 0.00000 0.00024 -0.00023 0.00001 2.91587 D19 0.77157 0.00000 -0.00001 0.00008 0.00007 0.77164 D20 -1.34212 0.00000 0.00003 0.00006 0.00010 -1.34202 D21 2.91560 0.00000 0.00004 0.00007 0.00011 2.91571 D22 -1.34196 0.00000 -0.00001 0.00006 0.00005 -1.34191 D23 2.82753 0.00000 0.00003 0.00005 0.00008 2.82762 D24 0.80207 0.00000 0.00004 0.00005 0.00009 0.80216 D25 2.90623 0.00000 -0.00002 0.00006 0.00005 2.90627 D26 0.79254 0.00000 0.00003 0.00005 0.00008 0.79261 D27 -1.23293 0.00000 0.00004 0.00005 0.00009 -1.23284 D28 -0.00871 0.00000 0.00014 0.00007 0.00021 -0.00850 D29 -3.13324 0.00001 0.00022 0.00005 0.00026 -3.13298 D30 -3.13318 0.00000 0.00015 0.00004 0.00019 -3.13300 D31 0.02547 0.00000 0.00023 0.00001 0.00024 0.02571 D32 2.87971 0.00000 -0.00026 0.00015 -0.00011 2.87960 D33 -1.27763 0.00000 -0.00030 0.00016 -0.00014 -1.27777 D34 0.73899 0.00000 -0.00032 0.00019 -0.00013 0.73886 D35 -0.27795 0.00000 -0.00027 0.00018 -0.00009 -0.27804 D36 1.84789 0.00000 -0.00031 0.00019 -0.00012 1.84777 D37 -2.41868 0.00000 -0.00033 0.00023 -0.00011 -2.41878 D38 -0.27763 0.00000 -0.00008 -0.00015 -0.00023 -0.27786 D39 1.84827 -0.00001 -0.00012 -0.00019 -0.00031 1.84796 D40 -2.41833 0.00000 -0.00013 -0.00013 -0.00025 -2.41859 D41 2.87998 0.00000 -0.00001 -0.00017 -0.00018 2.87980 D42 -1.27730 0.00000 -0.00004 -0.00022 -0.00026 -1.27756 D43 0.73928 0.00000 -0.00005 -0.00015 -0.00020 0.73907 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000500 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-8.821428D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1071 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1047 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5346 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5371 -DE/DX = 0.0 ! ! R5 R(4,5) 1.107 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1048 -DE/DX = 0.0 ! ! R7 R(4,11) 1.5371 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0885 -DE/DX = 0.0 ! ! R9 R(7,9) 1.337 -DE/DX = 0.0 ! ! R10 R(7,14) 1.5008 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0885 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5008 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1105 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1079 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1105 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1079 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.3397 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6119 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.5394 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2753 -DE/DX = 0.0 ! ! A5 A(3,1,14) 110.0932 -DE/DX = 0.0 ! ! A6 A(4,1,14) 110.8753 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.6057 -DE/DX = 0.0 ! ! A8 A(1,4,6) 110.2742 -DE/DX = 0.0 ! ! A9 A(1,4,11) 110.8823 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.3412 -DE/DX = 0.0 ! ! A11 A(5,4,11) 109.5397 -DE/DX = 0.0 ! ! A12 A(6,4,11) 110.0914 -DE/DX = 0.0 ! ! A13 A(8,7,9) 121.6577 -DE/DX = 0.0 ! ! A14 A(8,7,14) 114.929 -DE/DX = 0.0 ! ! A15 A(9,7,14) 123.4067 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.666 -DE/DX = 0.0 ! ! A17 A(7,9,11) 123.4073 -DE/DX = 0.0 ! ! A18 A(10,9,11) 114.9202 -DE/DX = 0.0 ! ! A19 A(4,11,9) 112.5112 -DE/DX = 0.0 ! ! A20 A(4,11,12) 109.8326 -DE/DX = 0.0 ! ! A21 A(4,11,13) 109.6995 -DE/DX = 0.0 ! ! A22 A(9,11,12) 108.6057 -DE/DX = 0.0 ! ! A23 A(9,11,13) 110.0379 -DE/DX = 0.0 ! ! A24 A(12,11,13) 105.9367 -DE/DX = 0.0 ! ! A25 A(1,14,7) 112.5116 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.8268 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.7006 -DE/DX = 0.0 ! ! A28 A(7,14,15) 108.6115 -DE/DX = 0.0 ! ! A29 A(7,14,16) 110.037 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9359 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.2096 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -60.4674 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) 61.733 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -60.4649 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 56.2773 -DE/DX = 0.0 ! ! D6 D(3,1,4,11) 178.4778 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 61.7337 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) 178.476 -DE/DX = 0.0 ! ! D9 D(14,1,4,11) -59.3236 -DE/DX = 0.0 ! ! D10 D(2,1,14,7) -76.8764 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) 162.0141 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) 45.967 -DE/DX = 0.0 ! ! D13 D(3,1,14,7) 166.5277 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) 45.4182 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) -70.6288 -DE/DX = 0.0 ! ! D16 D(4,1,14,7) 44.223 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) -76.8865 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) 167.0665 -DE/DX = 0.0 ! ! D19 D(1,4,11,9) 44.2078 -DE/DX = 0.0 ! ! D20 D(1,4,11,12) -76.8979 -DE/DX = 0.0 ! ! D21 D(1,4,11,13) 167.0515 -DE/DX = 0.0 ! ! D22 D(5,4,11,9) -76.8885 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) 162.0057 -DE/DX = 0.0 ! ! D24 D(5,4,11,13) 45.9551 -DE/DX = 0.0 ! ! D25 D(6,4,11,9) 166.5147 -DE/DX = 0.0 ! ! D26 D(6,4,11,12) 45.409 -DE/DX = 0.0 ! ! D27 D(6,4,11,13) -70.6417 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) -0.4992 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) -179.5215 -DE/DX = 0.0 ! ! D30 D(14,7,9,10) -179.5183 -DE/DX = 0.0 ! ! D31 D(14,7,9,11) 1.4595 -DE/DX = 0.0 ! ! D32 D(8,7,14,1) 164.9952 -DE/DX = 0.0 ! ! D33 D(8,7,14,15) -73.2027 -DE/DX = 0.0 ! ! D34 D(8,7,14,16) 42.3408 -DE/DX = 0.0 ! ! D35 D(9,7,14,1) -15.9256 -DE/DX = 0.0 ! ! D36 D(9,7,14,15) 105.8765 -DE/DX = 0.0 ! ! D37 D(9,7,14,16) -138.58 -DE/DX = 0.0 ! ! D38 D(7,9,11,4) -15.9068 -DE/DX = 0.0 ! ! D39 D(7,9,11,12) 105.8982 -DE/DX = 0.0 ! ! D40 D(7,9,11,13) -138.5602 -DE/DX = 0.0 ! ! D41 D(10,9,11,4) 165.0109 -DE/DX = 0.0 ! ! D42 D(10,9,11,12) -73.1842 -DE/DX = 0.0 ! ! D43 D(10,9,11,13) 42.3574 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880126 0.580240 0.234026 2 1 0 -0.936558 0.352682 -0.847917 3 1 0 -1.785950 1.164318 0.476435 4 6 0 -0.860961 -0.728430 1.035316 5 1 0 -0.855293 -0.500625 2.118655 6 1 0 -1.782045 -1.307773 0.844324 7 6 0 1.629741 0.586423 0.520936 8 1 0 2.556465 1.154373 0.461816 9 6 0 1.628707 -0.747734 0.607485 10 1 0 2.554217 -1.320638 0.614291 11 6 0 0.375358 -1.570106 0.680471 12 1 0 0.222178 -2.070176 -0.299105 13 1 0 0.498160 -2.384259 1.421725 14 6 0 0.378567 1.415317 0.518769 15 1 0 0.283285 1.915778 1.505483 16 1 0 0.463682 2.229145 -0.228119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107054 0.000000 3 H 1.104729 1.770347 0.000000 4 C 1.534617 2.172805 2.179552 0.000000 5 H 2.172719 3.087926 2.516952 1.107046 0.000000 6 H 2.179567 2.517070 2.499319 1.104768 1.770389 7 C 2.526221 2.917925 3.464519 2.863044 3.147979 8 H 3.491658 3.815668 4.342451 3.943685 4.138143 9 C 2.863081 3.147967 3.915738 2.526234 2.918039 10 H 3.943685 4.138063 5.003105 3.491620 3.815795 11 C 2.529731 2.784638 3.491412 1.537146 2.174089 12 H 2.919590 2.741186 3.885356 2.180401 3.077336 13 H 3.478298 3.834128 4.324712 2.176762 2.421905 14 C 1.537121 2.174069 2.179432 2.529604 2.784398 15 H 2.180319 3.077300 2.430095 2.919279 2.740683 16 H 2.176761 2.421969 2.586715 3.478246 3.833886 6 7 8 9 10 6 H 0.000000 7 C 3.915717 0.000000 8 H 5.003114 1.088522 0.000000 9 C 3.464530 1.336962 2.121313 0.000000 10 H 4.342378 2.121380 2.479705 1.088501 0.000000 11 C 2.179461 2.499909 3.496831 1.500835 2.194093 12 H 2.430143 3.116283 4.052853 2.132858 2.614289 13 H 2.586802 3.304065 4.204755 2.149265 2.451655 14 C 3.491339 1.500836 2.194214 2.499902 3.496860 15 H 3.885100 2.132947 2.614637 3.116225 4.052869 16 H 4.324721 2.149259 2.451711 3.304138 4.204872 11 12 13 14 15 11 C 0.000000 12 H 1.110452 0.000000 13 H 1.107873 1.770896 0.000000 14 C 2.989801 3.583578 3.907226 0.000000 15 H 3.583365 4.375854 4.306217 1.110470 0.000000 16 H 3.907383 4.306683 4.899661 1.107882 1.770908 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 -0.701467 -1.193479 -0.312145 2 1 0 -0.616892 -1.218833 -1.415673 3 1 0 -1.250319 -2.107082 -0.021430 4 6 0 0.700471 -1.194034 0.312049 5 1 0 0.615758 -1.219462 1.415556 6 1 0 1.248635 -2.108067 0.021238 7 6 0 -0.666517 1.307268 0.043997 8 1 0 -1.235963 2.234026 0.085605 9 6 0 0.667541 1.306758 -0.044061 10 1 0 1.237812 2.232978 -0.085774 11 6 0 1.490564 0.053679 -0.114309 12 1 0 1.858521 -0.070669 -1.154621 13 1 0 2.394532 0.157314 0.517740 14 6 0 -1.490472 0.054813 0.114445 15 1 0 -1.858254 -0.069403 1.154854 16 1 0 -2.394545 0.159172 -0.517349 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7114041 4.5412641 2.5448024 ********************************************************************** 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 -- -1.07420 -0.94994 -0.94372 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64367 -0.61394 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47825 -0.47267 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18257 0.20905 0.21340 0.21869 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23761 0.23943 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07420 -0.94994 -0.94372 -0.78955 -0.76556 1 1 C 1S 0.37252 -0.22692 -0.36315 -0.20707 0.36622 2 1PX 0.04602 0.15018 -0.06411 -0.15555 -0.16482 3 1PY 0.07605 -0.07417 0.06424 0.15987 -0.05108 4 1PZ 0.04222 -0.00841 -0.02667 0.00497 -0.11794 5 2 H 1S 0.15403 -0.08967 -0.15291 -0.10277 0.22761 6 3 H 1S 0.13759 -0.11174 -0.18036 -0.12500 0.22127 7 4 C 1S 0.37250 0.22595 -0.36376 -0.20711 -0.36621 8 1PX -0.04598 0.15043 0.06376 0.15565 -0.16477 9 1PY 0.07608 0.07423 0.06399 0.15974 0.05118 10 1PZ -0.04220 -0.00832 0.02668 -0.00494 -0.11794 11 5 H 1S 0.15403 0.08926 -0.15317 -0.10280 -0.22760 12 6 H 1S 0.13757 0.11126 -0.18066 -0.12502 -0.22124 13 7 C 1S 0.33877 -0.20445 0.45396 -0.18040 -0.25644 14 1PX 0.06325 0.16385 0.13801 -0.22770 0.18870 15 1PY -0.09564 0.08123 0.05767 -0.17459 -0.01231 16 1PZ -0.00420 -0.00985 -0.00669 0.01886 -0.04222 17 8 H 1S 0.10638 -0.10308 0.19820 -0.09725 -0.18341 18 9 C 1S 0.33877 0.20567 0.45340 -0.18039 0.25645 19 1PX -0.06332 0.16344 -0.13840 0.22757 0.18873 20 1PY -0.09559 -0.08122 0.05800 -0.17475 0.01220 21 1PZ 0.00421 -0.00982 0.00672 -0.01883 -0.04222 22 10 H 1S 0.10638 0.10363 0.19792 -0.09722 0.18346 23 11 C 1S 0.35175 0.47043 0.01372 0.37326 0.06233 24 1PX -0.09828 0.01244 -0.01788 0.14537 0.01434 25 1PY -0.01015 0.00236 0.18625 0.02899 0.26155 26 1PZ 0.01704 0.01382 -0.01433 -0.02718 -0.08793 27 12 H 1S 0.13932 0.20672 -0.00178 0.20597 0.06219 28 13 H 1S 0.12827 0.22267 0.00376 0.22802 0.01976 29 14 C 1S 0.35177 -0.47035 0.01499 0.37329 -0.06237 30 1PX 0.09827 0.01249 0.01798 -0.14534 0.01411 31 1PY -0.01024 -0.00186 0.18625 0.02908 -0.26155 32 1PZ -0.01706 0.01388 0.01428 0.02721 -0.08794 33 15 H 1S 0.13933 -0.20670 -0.00123 0.20598 -0.06220 34 16 H 1S 0.12828 -0.22264 0.00436 0.22804 -0.01978 6 7 8 9 10 O O O O O Eigenvalues -- -0.64367 -0.61394 -0.55265 -0.52877 -0.50813 1 1 C 1S -0.13326 0.01384 0.12672 -0.00847 -0.04563 2 1PX -0.06071 -0.12902 -0.14913 0.20588 -0.30949 3 1PY 0.05471 -0.26606 -0.16438 -0.14208 -0.02821 4 1PZ 0.29152 -0.03624 0.23889 0.26225 0.05546 5 2 H 1S -0.25369 0.03049 -0.11168 -0.17187 -0.07836 6 3 H 1S -0.02321 0.19013 0.25642 0.05754 0.11951 7 4 C 1S 0.13324 0.01388 -0.12675 -0.00855 -0.04561 8 1PX -0.06083 0.12880 -0.14890 -0.20605 0.30951 9 1PY -0.05468 -0.26617 0.16452 -0.14182 -0.02840 10 1PZ 0.29147 0.03628 0.23901 -0.26216 -0.05551 11 5 H 1S 0.25367 0.03055 0.11174 -0.17181 -0.07840 12 6 H 1S 0.02317 0.19013 -0.25644 0.05741 0.11953 13 7 C 1S -0.25454 0.01575 0.14195 0.00076 -0.00384 14 1PX 0.17413 -0.18363 -0.06950 -0.06685 0.46466 15 1PY -0.10006 0.36188 0.11030 -0.01710 0.04176 16 1PZ 0.06526 0.01105 0.15680 0.08705 -0.01318 17 8 H 1S -0.23656 0.27344 0.17099 0.01776 -0.16175 18 9 C 1S 0.25454 0.01573 -0.14195 0.00064 -0.00377 19 1PX 0.17419 0.18390 -0.06974 0.06678 -0.46460 20 1PY 0.09994 0.36173 -0.11021 -0.01724 0.04206 21 1PZ 0.06524 -0.01107 0.15687 -0.08701 0.01312 22 10 H 1S 0.23657 0.27343 -0.17104 0.01763 -0.16177 23 11 C 1S -0.16411 0.00405 0.11727 0.00859 0.02500 24 1PX -0.11777 0.31389 0.20619 -0.04357 0.11074 25 1PY 0.16425 -0.00035 0.06484 0.06030 -0.30171 26 1PZ 0.19076 -0.01226 0.25333 -0.44363 -0.10592 27 12 H 1S -0.22965 0.08182 -0.06691 0.28337 0.13606 28 13 H 1S -0.05870 0.16961 0.28167 -0.20095 0.01240 29 14 C 1S 0.16408 0.00407 -0.11726 0.00853 0.02499 30 1PX -0.11783 -0.31391 0.20612 0.04383 -0.11112 31 1PY -0.16417 -0.00010 -0.06508 0.06023 -0.30163 32 1PZ 0.19085 0.01231 0.25310 0.44365 0.10591 33 15 H 1S 0.22968 0.08181 0.06683 0.28333 0.13609 34 16 H 1S 0.05866 0.16965 -0.28155 -0.20104 0.01251 11 12 13 14 15 O O O O O Eigenvalues -- -0.48656 -0.47825 -0.47267 -0.41843 -0.41194 1 1 C 1S 0.06608 0.01041 0.04028 -0.03225 0.00503 2 1PX 0.09573 0.15591 -0.00781 -0.27665 -0.36221 3 1PY 0.39107 -0.03212 0.28852 0.04203 0.00622 4 1PZ 0.08595 -0.31736 0.03348 -0.38983 0.24500 5 2 H 1S -0.02936 0.24706 -0.00973 0.29058 -0.23077 6 3 H 1S -0.23252 -0.09821 -0.15590 -0.01617 0.20824 7 4 C 1S 0.06606 -0.01034 -0.04033 -0.03224 0.00503 8 1PX -0.09556 0.15580 -0.00795 0.27666 0.36222 9 1PY 0.39100 0.03234 -0.28867 0.04194 0.00609 10 1PZ -0.08563 -0.31747 0.03350 0.38987 -0.24494 11 5 H 1S -0.02915 -0.24711 0.00974 0.29059 -0.23075 12 6 H 1S -0.23253 0.09801 0.15600 -0.01628 0.20815 13 7 C 1S -0.07101 -0.03493 0.04208 0.00512 0.02504 14 1PX -0.04359 0.03533 -0.00526 -0.11841 -0.23166 15 1PY 0.33654 -0.07291 -0.28169 -0.00763 -0.03070 16 1PZ 0.00828 0.26867 -0.01295 0.06575 -0.00283 17 8 H 1S 0.19570 -0.07605 -0.16592 0.05356 0.10147 18 9 C 1S -0.07107 0.03485 -0.04205 0.00511 0.02502 19 1PX 0.04381 0.03544 -0.00521 0.11839 0.23163 20 1PY 0.33648 0.07326 0.28161 -0.00759 -0.03072 21 1PZ -0.00862 0.26864 -0.01297 -0.06575 0.00285 22 10 H 1S 0.19563 0.07625 0.16580 0.05365 0.10158 23 11 C 1S 0.01580 -0.01619 -0.09656 -0.01735 0.03028 24 1PX -0.04413 -0.01679 0.45969 -0.16634 -0.29124 25 1PY -0.32301 -0.09604 0.00603 -0.00884 -0.07673 26 1PZ -0.03189 0.35521 -0.04706 -0.24061 0.11487 27 12 H 1S 0.04755 -0.25474 0.09809 0.13996 -0.15137 28 13 H 1S -0.05385 0.12837 0.21961 -0.23903 -0.13727 29 14 C 1S 0.01580 0.01622 0.09655 -0.01734 0.03030 30 1PX 0.04408 -0.01664 0.45958 0.16640 0.29121 31 1PY -0.32318 0.09576 -0.00635 -0.00880 -0.07680 32 1PZ 0.03153 0.35531 -0.04713 0.24060 -0.11491 33 15 H 1S 0.04730 0.25483 -0.09804 0.13998 -0.15137 34 16 H 1S -0.05384 -0.12841 -0.21959 -0.23903 -0.13732 16 17 18 19 20 O O V V V Eigenvalues -- -0.40129 -0.34560 0.05574 0.15171 0.15377 1 1 C 1S 0.01653 0.00368 -0.02055 0.11105 0.05670 2 1PX -0.00508 -0.04032 0.01799 -0.13142 0.54866 3 1PY 0.33762 0.03784 -0.03032 0.30830 -0.19262 4 1PZ -0.04189 0.04005 -0.01118 0.08383 0.09610 5 2 H 1S 0.03865 -0.04044 0.00443 0.00864 0.00172 6 3 H 1S -0.24244 -0.00102 -0.00174 0.14606 0.08007 7 4 C 1S -0.01655 -0.00366 -0.02053 0.11123 -0.05655 8 1PX -0.00506 -0.04034 -0.01798 0.13088 0.54897 9 1PY -0.33765 -0.03776 -0.03027 0.30806 0.19259 10 1PZ -0.04184 0.04004 0.01116 -0.08401 0.09608 11 5 H 1S -0.03861 0.04045 0.00443 0.00867 -0.00174 12 6 H 1S 0.24255 0.00101 -0.00175 0.14618 -0.07987 13 7 C 1S -0.00561 -0.00024 0.00090 -0.09780 -0.01332 14 1PX 0.02675 0.04000 -0.04921 0.10127 0.11277 15 1PY 0.33262 -0.00765 -0.00011 0.27044 0.02614 16 1PZ 0.03196 0.62641 -0.68990 -0.03727 0.00040 17 8 H 1S 0.24171 -0.00391 0.00196 -0.15889 0.07865 18 9 C 1S 0.00562 0.00023 0.00088 -0.09785 0.01316 19 1PX 0.02665 0.03997 0.04920 -0.10127 0.11260 20 1PY -0.33270 0.00771 -0.00005 0.27064 -0.02585 21 1PZ 0.03200 0.62641 0.68990 0.03722 0.00041 22 10 H 1S -0.24166 0.00390 0.00197 -0.15880 -0.07885 23 11 C 1S 0.00211 -0.00040 0.00801 -0.01859 -0.11416 24 1PX -0.00711 -0.01548 -0.00964 0.01683 0.23308 25 1PY 0.38141 -0.00605 -0.01529 0.47158 0.17693 26 1PZ 0.03435 -0.21402 -0.01015 -0.06422 -0.06429 27 12 H 1S -0.06506 0.18921 0.11214 0.00752 -0.03371 28 13 H 1S 0.04327 -0.13323 -0.08203 -0.01063 -0.13892 29 14 C 1S -0.00210 0.00040 0.00801 -0.01871 0.11415 30 1PX -0.00721 -0.01551 0.00964 -0.01676 0.23295 31 1PY -0.38139 0.00604 -0.01532 0.47168 -0.17646 32 1PZ 0.03438 -0.21402 0.01013 0.06433 -0.06428 33 15 H 1S 0.06506 -0.18922 0.11215 0.00745 0.03371 34 16 H 1S -0.04341 0.13320 -0.08200 -0.01082 0.13892 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18257 0.20905 0.21340 1 1 C 1S 0.20439 0.12859 0.19092 -0.10858 0.02818 2 1PX 0.07817 -0.12094 0.18684 -0.21436 0.07809 3 1PY 0.25403 0.23934 0.08548 -0.21036 0.07332 4 1PZ 0.23642 0.11071 0.29502 0.10257 -0.15198 5 2 H 1S 0.11202 0.03994 0.18311 0.22312 -0.18736 6 3 H 1S 0.03369 0.01100 -0.09416 -0.23164 0.12323 7 4 C 1S -0.20439 0.12858 -0.19089 0.10847 0.02819 8 1PX 0.07796 0.12117 0.18677 -0.21429 -0.07813 9 1PY -0.25407 0.23923 -0.08562 0.21059 0.07348 10 1PZ 0.23640 -0.11062 0.29501 0.10266 0.15205 11 5 H 1S -0.11204 0.03989 -0.18311 -0.22313 -0.18745 12 6 H 1S -0.03364 0.01098 0.09415 0.23184 0.12339 13 7 C 1S -0.17039 0.16446 0.10559 0.05465 0.03601 14 1PX 0.17964 -0.12867 -0.29064 0.17638 -0.01767 15 1PY 0.22478 -0.28718 -0.15651 -0.03104 -0.01954 16 1PZ -0.02122 -0.02398 0.00932 -0.03868 0.08695 17 8 H 1S 0.05042 0.05804 -0.13519 0.07810 -0.02207 18 9 C 1S 0.17029 0.16448 -0.10553 -0.05480 0.03604 19 1PX 0.17939 0.12855 -0.29047 0.17630 0.01769 20 1PY -0.22476 -0.28740 0.15676 0.03077 -0.01964 21 1PZ -0.02113 0.02401 0.00930 -0.03864 -0.08696 22 10 H 1S -0.05047 0.05805 0.13511 -0.07783 -0.02206 23 11 C 1S 0.01157 -0.25471 0.14202 -0.01931 -0.01415 24 1PX 0.04315 0.40710 -0.26191 0.17420 0.15917 25 1PY -0.43476 -0.04402 0.12546 0.04990 0.01448 26 1PZ 0.08180 -0.14247 0.14924 0.26759 0.38581 27 12 H 1S 0.00860 -0.10250 0.16310 0.22856 0.33451 28 13 H 1S -0.07349 -0.06492 -0.00767 -0.29007 -0.34322 29 14 C 1S -0.01148 -0.25469 -0.14203 0.01927 -0.01414 30 1PX 0.04361 -0.40702 -0.26203 0.17437 -0.15917 31 1PY 0.43490 -0.04360 -0.12527 -0.05009 0.01466 32 1PZ 0.08184 0.14259 0.14931 0.26769 -0.38574 33 15 H 1S -0.00863 -0.10249 -0.16311 -0.22865 0.33451 34 16 H 1S 0.07351 -0.06487 0.00762 0.29030 -0.34314 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22412 0.22837 0.23395 0.23761 1 1 C 1S -0.12858 0.01847 0.05138 0.03204 0.14529 2 1PX 0.14958 0.07362 -0.01641 -0.13680 -0.04015 3 1PY 0.21204 0.23740 0.08462 -0.07572 -0.14675 4 1PZ -0.18862 -0.25270 0.02697 0.23816 -0.06329 5 2 H 1S -0.12416 -0.26843 -0.01028 0.19547 -0.14775 6 3 H 1S 0.37424 0.27135 0.00196 -0.19431 -0.19193 7 4 C 1S -0.12878 -0.01837 -0.05139 0.03229 -0.14539 8 1PX -0.14927 0.07349 -0.01646 0.13684 -0.03976 9 1PY 0.21199 -0.23747 -0.08459 -0.07603 0.14675 10 1PZ 0.18854 -0.25268 0.02691 -0.23801 -0.06391 11 5 H 1S -0.12390 0.26833 0.01032 0.19517 0.14834 12 6 H 1S 0.37415 -0.27144 -0.00196 -0.19463 0.19165 13 7 C 1S -0.14899 0.04726 0.43914 -0.23770 -0.07814 14 1PX 0.10270 -0.01382 0.26856 0.19632 -0.32188 15 1PY -0.15996 -0.02590 0.01142 -0.16128 0.32302 16 1PZ -0.02455 -0.02539 -0.01023 0.01089 0.01682 17 8 H 1S 0.28711 -0.02375 -0.21004 0.36698 -0.32569 18 9 C 1S -0.14900 -0.04728 -0.43912 -0.23780 0.07814 19 1PX -0.10297 -0.01381 0.26856 -0.19610 -0.32208 20 1PY -0.15985 0.02589 -0.01159 -0.16074 -0.32287 21 1PZ 0.02460 -0.02541 -0.01025 -0.01089 0.01679 22 10 H 1S 0.28717 0.02378 0.20998 0.36661 0.32574 23 11 C 1S -0.12629 0.04601 0.28324 -0.06849 0.03414 24 1PX -0.11467 0.02574 0.01732 -0.02601 0.19913 25 1PY -0.02089 0.04425 0.01988 0.15821 -0.03655 26 1PZ -0.08110 0.31900 -0.08077 0.14704 0.01532 27 12 H 1S 0.03793 0.25074 -0.25757 0.18203 -0.06328 28 13 H 1S 0.21521 -0.23393 -0.16109 -0.03305 -0.16092 29 14 C 1S -0.12633 -0.04599 -0.28332 -0.06842 -0.03497 30 1PX 0.11448 0.02573 0.01734 0.02580 0.19961 31 1PY -0.02096 -0.04426 -0.01986 0.15815 0.03648 32 1PZ 0.08095 0.31892 -0.08081 -0.14710 0.01490 33 15 H 1S 0.03802 -0.25070 0.25766 0.18196 0.06419 34 16 H 1S 0.21503 0.23383 0.16116 -0.03332 0.16152 31 32 33 34 V V V V Eigenvalues -- 0.23943 0.24170 0.24414 0.24682 1 1 C 1S -0.00596 -0.38456 -0.36181 -0.11605 2 1PX 0.05953 0.00732 0.12253 -0.05375 3 1PY -0.01840 0.10885 0.09233 0.10914 4 1PZ -0.08657 0.07661 0.25051 0.03896 5 2 H 1S -0.05766 0.31192 0.41670 0.10816 6 3 H 1S 0.04462 0.29735 0.25500 0.10294 7 4 C 1S -0.00668 0.38486 -0.36135 0.11610 8 1PX -0.05963 0.00722 -0.12238 -0.05385 9 1PY -0.01792 -0.10893 0.09223 -0.10910 10 1PZ 0.08635 0.07703 -0.25045 0.03904 11 5 H 1S -0.05700 -0.31245 0.41638 -0.10828 12 6 H 1S 0.04535 -0.29742 0.25454 -0.10293 13 7 C 1S -0.14757 0.06185 0.04992 -0.23644 14 1PX 0.14441 -0.09674 -0.04294 -0.23031 15 1PY -0.02907 0.23141 0.03672 -0.20087 16 1PZ -0.02343 0.01041 0.02340 0.01843 17 8 H 1S 0.18882 -0.24403 -0.07384 0.18785 18 9 C 1S -0.14754 -0.06204 0.04989 0.23638 19 1PX -0.14490 -0.09710 0.04297 -0.23020 20 1PY -0.02946 -0.23137 0.03665 0.20100 21 1PZ 0.02345 0.01048 -0.02339 0.01840 22 10 H 1S 0.18939 0.24427 -0.07379 -0.18775 23 11 C 1S 0.37887 -0.10739 0.07018 0.30949 24 1PX 0.18828 0.06601 0.03334 0.17663 25 1PY 0.04341 0.05304 -0.08486 0.02550 26 1PZ -0.09205 -0.01192 0.09187 -0.05257 27 12 H 1S -0.34401 0.04454 -0.00526 -0.25747 28 13 H 1S -0.30981 0.03054 -0.10587 -0.25771 29 14 C 1S 0.37873 0.10769 0.07024 -0.30939 30 1PX -0.18796 0.06586 -0.03340 0.17655 31 1PY 0.04365 -0.05301 -0.08491 -0.02560 32 1PZ 0.09209 -0.01172 -0.09183 -0.05255 33 15 H 1S -0.34382 -0.04488 -0.00534 0.25735 34 16 H 1S -0.30955 -0.03068 -0.10588 0.25764 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08548 2 1PX -0.01504 1.00760 3 1PY -0.03553 0.03968 1.03961 4 1PZ -0.02750 -0.02915 -0.03518 1.11258 5 2 H 1S 0.50640 0.07861 0.00711 -0.84298 0.86755 6 3 H 1S 0.51238 -0.41690 -0.68741 0.25511 0.01558 7 4 C 1S 0.20061 0.40141 0.01642 0.18187 0.00274 8 1PX -0.40138 -0.60096 -0.00770 -0.31595 0.00588 9 1PY 0.01675 0.00828 0.08800 0.00266 0.00614 10 1PZ -0.18189 -0.31600 -0.00240 -0.06748 0.00809 11 5 H 1S 0.00274 -0.00587 0.00615 -0.00808 0.06391 12 6 H 1S -0.00980 -0.00538 -0.00662 -0.00639 -0.00651 13 7 C 1S -0.00005 -0.00662 -0.00627 0.00628 -0.00162 14 1PX -0.00430 0.01039 0.01222 -0.00396 0.00380 15 1PY 0.00578 -0.01064 0.01734 0.00014 0.00191 16 1PZ -0.00311 -0.00758 -0.00775 -0.00845 0.00794 17 8 H 1S 0.03288 -0.03019 0.05195 0.01596 0.00235 18 9 C 1S -0.02270 -0.00673 -0.01596 -0.01130 0.00057 19 1PX 0.00740 -0.02199 0.01603 0.00228 -0.00332 20 1PY 0.01465 0.01605 0.00094 0.01016 -0.00145 21 1PZ 0.01528 -0.01366 0.01873 0.00683 -0.00953 22 10 H 1S 0.00915 0.00195 0.00383 0.00498 -0.00045 23 11 C 1S -0.00373 -0.00563 -0.00608 0.01209 -0.00902 24 1PX 0.00569 0.01582 -0.00741 0.00723 0.00388 25 1PY 0.00298 0.01826 0.01371 -0.00462 0.01296 26 1PZ 0.00952 0.00455 -0.01157 0.00092 -0.00689 27 12 H 1S -0.00162 -0.00448 0.00536 0.00143 0.01038 28 13 H 1S 0.03355 0.05798 -0.00134 0.01730 0.00579 29 14 C 1S 0.20019 -0.21014 0.36600 0.12929 0.00031 30 1PX 0.24372 -0.13391 0.36000 0.12678 -0.00097 31 1PY -0.34590 0.33463 -0.45931 -0.19254 0.00635 32 1PZ -0.11797 0.12118 -0.18560 0.00714 0.00802 33 15 H 1S 0.00228 0.00767 -0.00110 -0.00845 0.06111 34 16 H 1S -0.00941 -0.00299 -0.00845 -0.00448 -0.01283 6 7 8 9 10 6 3 H 1S 0.87796 7 4 C 1S -0.00980 1.08549 8 1PX 0.00538 0.01501 1.00752 9 1PY -0.00663 -0.03554 -0.03967 1.03966 10 1PZ 0.00639 0.02750 -0.02912 0.03518 1.11258 11 5 H 1S -0.00651 0.50640 -0.07866 0.00707 0.84298 12 6 H 1S -0.00376 0.51237 0.41638 -0.68772 -0.25516 13 7 C 1S 0.03628 -0.02270 0.00671 -0.01596 0.01129 14 1PX -0.02948 -0.00739 -0.02202 -0.01601 0.00227 15 1PY -0.04840 0.01465 -0.01603 0.00096 -0.01016 16 1PZ 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12 6 H 1S 0.01558 0.87796 13 7 C 1S 0.00057 0.00967 1.10973 14 1PX 0.00332 0.00075 -0.04115 0.99955 15 1PY -0.00145 -0.00545 0.04520 -0.03499 1.02900 16 1PZ 0.00953 0.00490 0.00066 -0.00119 0.00287 17 8 H 1S -0.00045 0.00893 0.56866 -0.41758 0.68318 18 9 C 1S -0.00161 0.03627 0.32665 0.50995 -0.02072 19 1PX -0.00379 0.02944 -0.50995 -0.59493 0.00870 20 1PY 0.00190 -0.04842 -0.02032 -0.00812 0.13179 21 1PZ -0.00794 0.00417 0.03232 0.10656 -0.00155 22 10 H 1S 0.00235 -0.01101 -0.01954 -0.01720 0.00672 23 11 C 1S 0.00030 -0.01011 0.00064 -0.00822 0.00951 24 1PX 0.00098 0.01047 0.00968 0.02024 0.00431 25 1PY 0.00636 0.00311 -0.00127 -0.02486 0.01303 26 1PZ -0.00801 -0.00170 0.00111 -0.00461 0.00015 27 12 H 1S 0.06111 -0.01439 0.01570 0.02785 0.00024 28 13 H 1S -0.01283 0.00502 0.02908 0.03367 0.00072 29 14 C 1S -0.00902 0.03533 0.23081 -0.21626 -0.37387 30 1PX -0.00386 0.03326 0.28249 -0.15633 -0.38502 31 1PY 0.01296 -0.05111 0.39309 -0.34615 -0.46628 32 1PZ 0.00689 -0.01383 -0.03087 0.03047 0.04555 33 15 H 1S 0.01039 0.00233 -0.00016 0.00177 0.00215 34 16 H 1S 0.00579 -0.01137 -0.00584 -0.00459 0.00487 16 17 18 19 20 16 1PZ 1.01836 17 8 H 1S 0.03015 0.86797 18 9 C 1S -0.03234 -0.01954 1.10973 19 1PX 0.10655 0.01719 0.04117 0.99960 20 1PY 0.00158 0.00672 0.04518 0.03501 1.02895 21 1PZ 0.96760 -0.00171 -0.00067 -0.00120 -0.00287 22 10 H 1S 0.00171 -0.01713 0.56867 0.41814 0.68284 23 11 C 1S 0.00393 0.04600 0.23079 0.21596 -0.37404 24 1PX -0.01092 -0.05107 -0.28219 -0.15579 0.38482 25 1PY -0.00427 0.06771 0.39329 0.34591 -0.46686 26 1PZ -0.07086 0.00574 0.03082 0.03039 -0.04549 27 12 H 1S 0.10740 -0.00384 -0.00015 -0.00175 0.00214 28 13 H 1S -0.08188 -0.00800 -0.00584 0.00459 0.00487 29 14 C 1S 0.01541 -0.02031 0.00064 0.00822 0.00950 30 1PX 0.02513 -0.01854 -0.00968 0.02026 -0.00432 31 1PY 0.02615 -0.02249 -0.00126 0.02485 0.01302 32 1PZ 0.14616 0.00531 -0.00111 -0.00461 -0.00015 33 15 H 1S 0.04105 0.00899 0.01569 -0.02784 0.00024 34 16 H 1S -0.02945 -0.00880 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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 0.98995 32 1PZ 0.00000 1.13077 33 15 H 1S 0.00000 0.00000 0.86094 34 16 H 1S 0.00000 0.00000 0.00000 0.86746 Gross orbital populations: 1 1 1 C 1S 1.08548 2 1PX 1.00760 3 1PY 1.03961 4 1PZ 1.11258 5 2 H 1S 0.86755 6 3 H 1S 0.87796 7 4 C 1S 1.08549 8 1PX 1.00752 9 1PY 1.03966 10 1PZ 1.11258 11 5 H 1S 0.86756 12 6 H 1S 0.87796 13 7 C 1S 1.10973 14 1PX 0.99955 15 1PY 1.02900 16 1PZ 1.01836 17 8 H 1S 0.86797 18 9 C 1S 1.10973 19 1PX 0.99960 20 1PY 1.02895 21 1PZ 1.01836 22 10 H 1S 0.86798 23 11 C 1S 1.08176 24 1PX 1.05373 25 1PY 0.98994 26 1PZ 1.13078 27 12 H 1S 0.86095 28 13 H 1S 0.86746 29 14 C 1S 1.08175 30 1PX 1.05373 31 1PY 0.98995 32 1PZ 1.13077 33 15 H 1S 0.86094 34 16 H 1S 0.86746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245267 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867552 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877963 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245251 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867558 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877964 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 4.156633 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867975 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156647 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867976 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.256206 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860945 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.867461 0.000000 0.000000 0.000000 14 C 0.000000 4.256196 0.000000 0.000000 15 H 0.000000 0.000000 0.860942 0.000000 16 H 0.000000 0.000000 0.000000 0.867465 Mulliken charges: 1 1 C -0.245267 2 H 0.132448 3 H 0.122037 4 C -0.245251 5 H 0.132442 6 H 0.122036 7 C -0.156633 8 H 0.132025 9 C -0.156647 10 H 0.132024 11 C -0.256206 12 H 0.139055 13 H 0.132539 14 C -0.256196 15 H 0.139058 16 H 0.132535 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009218 4 C 0.009227 7 C -0.024608 9 C -0.024623 11 C 0.015389 14 C 0.015398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3718 Z= 0.0001 Tot= 0.3718 N-N= 1.464421495739D+02 E-N=-2.509591352146D+02 KE=-2.116777540579D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074196 -1.102633 2 O -0.949937 -0.977668 3 O -0.943719 -0.961579 4 O -0.789553 -0.800008 5 O -0.765561 -0.783393 6 O -0.643672 -0.666761 7 O -0.613944 -0.609346 8 O -0.552653 -0.577855 9 O -0.528773 -0.535119 10 O -0.508131 -0.473794 11 O -0.486561 -0.479524 12 O -0.478248 -0.493922 13 O -0.472675 -0.473794 14 O -0.418430 -0.440347 15 O -0.411937 -0.427141 16 O -0.401294 -0.410094 17 O -0.345596 -0.370910 18 V 0.055739 -0.251853 19 V 0.151706 -0.185181 20 V 0.153769 -0.180234 21 V 0.169451 -0.180535 22 V 0.173655 -0.189189 23 V 0.182567 -0.194475 24 V 0.209046 -0.223865 25 V 0.213396 -0.229221 26 V 0.218692 -0.234945 27 V 0.224115 -0.217972 28 V 0.228370 -0.225498 29 V 0.233952 -0.211885 30 V 0.237615 -0.187469 31 V 0.239427 -0.235691 32 V 0.241699 -0.235138 33 V 0.244136 -0.229698 34 V 0.246821 -0.202483 Total kinetic energy from orbitals=-2.116777540579D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C6H10|RWZ15|14-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-0.8801261712,0.5802398985,0.2340261 266|H,-0.9365576052,0.352681959,-0.8479171634|H,-1.7859498938,1.164318 3123,0.4764345906|C,-0.8609607811,-0.7284296322,1.0353155097|H,-0.8552 925671,-0.5006247599,2.1186546325|H,-1.782044526,-1.3077733206,0.84432 42558|C,1.6297413924,0.5864226411,0.520935938|H,2.5564652844,1.1543734 653,0.4618164228|C,1.628707309,-0.747734177,0.6074852016|H,2.554217201 4,-1.3206380339,0.6142912322|C,0.3753578729,-1.5701059055,0.6804712996 |H,0.2221777551,-2.0701755142,-0.2991052214|H,0.4981600983,-2.38425921 41,1.4217253851|C,0.3785667392,1.4153170375,0.5187693307|H,0.283284888 7,1.9157780542,1.5054825743|H,0.4636821429,2.2291449995,-0.2281188047| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=2.156e-009|RMSF =8.239e-006|Dipole=-0.1461985,0.0003732,0.004168|PG=C01 [X(C6H10)]||@ A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 8 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 12:46:53 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS final opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8801261712,0.5802398985,0.2340261266 H,0,-0.9365576052,0.352681959,-0.8479171634 H,0,-1.7859498938,1.1643183123,0.4764345906 C,0,-0.8609607811,-0.7284296322,1.0353155097 H,0,-0.8552925671,-0.5006247599,2.1186546325 H,0,-1.782044526,-1.3077733206,0.8443242558 C,0,1.6297413924,0.5864226411,0.520935938 H,0,2.5564652844,1.1543734653,0.4618164228 C,0,1.628707309,-0.747734177,0.6074852016 H,0,2.5542172014,-1.3206380339,0.6142912322 C,0,0.3753578729,-1.5701059055,0.6804712996 H,0,0.2221777551,-2.0701755142,-0.2991052214 H,0,0.4981600983,-2.3842592141,1.4217253851 C,0,0.3785667392,1.4153170375,0.5187693307 H,0,0.2832848887,1.9157780542,1.5054825743 H,0,0.4636821429,2.2291449995,-0.2281188047 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1071 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1047 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5346 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5371 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.107 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1048 calculate D2E/DX2 analytically ! ! R7 R(4,11) 1.5371 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0885 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.337 calculate D2E/DX2 analytically ! ! R10 R(7,14) 1.5008 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5008 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1105 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1079 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1105 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1079 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.3397 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.6119 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.5394 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.2753 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 110.0932 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 110.8753 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 109.6057 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 110.2742 calculate D2E/DX2 analytically ! ! A9 A(1,4,11) 110.8823 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 106.3412 calculate D2E/DX2 analytically ! ! A11 A(5,4,11) 109.5397 calculate D2E/DX2 analytically ! ! A12 A(6,4,11) 110.0914 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 121.6577 calculate D2E/DX2 analytically ! ! A14 A(8,7,14) 114.929 calculate D2E/DX2 analytically ! ! A15 A(9,7,14) 123.4067 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 121.666 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 123.4073 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 114.9202 calculate D2E/DX2 analytically ! ! A19 A(4,11,9) 112.5112 calculate D2E/DX2 analytically ! ! A20 A(4,11,12) 109.8326 calculate D2E/DX2 analytically ! ! A21 A(4,11,13) 109.6995 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 108.6057 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 110.0379 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 105.9367 calculate D2E/DX2 analytically ! ! A25 A(1,14,7) 112.5116 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 109.8268 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 109.7006 calculate D2E/DX2 analytically ! ! A28 A(7,14,15) 108.6115 calculate D2E/DX2 analytically ! ! A29 A(7,14,16) 110.037 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9359 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.2096 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -60.4674 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,11) 61.733 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -60.4649 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 56.2773 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,11) 178.4778 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) 61.7337 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) 178.476 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,11) -59.3236 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,7) -76.8764 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) 162.0141 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) 45.967 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,7) 166.5277 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) 45.4182 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) -70.6288 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,7) 44.223 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) -76.8865 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) 167.0665 calculate D2E/DX2 analytically ! ! D19 D(1,4,11,9) 44.2078 calculate D2E/DX2 analytically ! ! D20 D(1,4,11,12) -76.8979 calculate D2E/DX2 analytically ! ! D21 D(1,4,11,13) 167.0515 calculate D2E/DX2 analytically ! ! D22 D(5,4,11,9) -76.8885 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,12) 162.0057 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,13) 45.9551 calculate D2E/DX2 analytically ! ! D25 D(6,4,11,9) 166.5147 calculate D2E/DX2 analytically ! ! D26 D(6,4,11,12) 45.409 calculate D2E/DX2 analytically ! ! D27 D(6,4,11,13) -70.6417 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) -0.4992 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) -179.5215 calculate D2E/DX2 analytically ! ! D30 D(14,7,9,10) -179.5183 calculate D2E/DX2 analytically ! ! D31 D(14,7,9,11) 1.4595 calculate D2E/DX2 analytically ! ! D32 D(8,7,14,1) 164.9952 calculate D2E/DX2 analytically ! ! D33 D(8,7,14,15) -73.2027 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,16) 42.3408 calculate D2E/DX2 analytically ! ! D35 D(9,7,14,1) -15.9256 calculate D2E/DX2 analytically ! ! D36 D(9,7,14,15) 105.8765 calculate D2E/DX2 analytically ! ! D37 D(9,7,14,16) -138.58 calculate D2E/DX2 analytically ! ! D38 D(7,9,11,4) -15.9068 calculate D2E/DX2 analytically ! ! D39 D(7,9,11,12) 105.8982 calculate D2E/DX2 analytically ! ! D40 D(7,9,11,13) -138.5602 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,4) 165.0109 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,12) -73.1842 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,13) 42.3574 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 -0.880126 0.580240 0.234026 2 1 0 -0.936558 0.352682 -0.847917 3 1 0 -1.785950 1.164318 0.476435 4 6 0 -0.860961 -0.728430 1.035316 5 1 0 -0.855293 -0.500625 2.118655 6 1 0 -1.782045 -1.307773 0.844324 7 6 0 1.629741 0.586423 0.520936 8 1 0 2.556465 1.154373 0.461816 9 6 0 1.628707 -0.747734 0.607485 10 1 0 2.554217 -1.320638 0.614291 11 6 0 0.375358 -1.570106 0.680471 12 1 0 0.222178 -2.070176 -0.299105 13 1 0 0.498160 -2.384259 1.421725 14 6 0 0.378567 1.415317 0.518769 15 1 0 0.283285 1.915778 1.505483 16 1 0 0.463682 2.229145 -0.228119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107054 0.000000 3 H 1.104729 1.770347 0.000000 4 C 1.534617 2.172805 2.179552 0.000000 5 H 2.172719 3.087926 2.516952 1.107046 0.000000 6 H 2.179567 2.517070 2.499319 1.104768 1.770389 7 C 2.526221 2.917925 3.464519 2.863044 3.147979 8 H 3.491658 3.815668 4.342451 3.943685 4.138143 9 C 2.863081 3.147967 3.915738 2.526234 2.918039 10 H 3.943685 4.138063 5.003105 3.491620 3.815795 11 C 2.529731 2.784638 3.491412 1.537146 2.174089 12 H 2.919590 2.741186 3.885356 2.180401 3.077336 13 H 3.478298 3.834128 4.324712 2.176762 2.421905 14 C 1.537121 2.174069 2.179432 2.529604 2.784398 15 H 2.180319 3.077300 2.430095 2.919279 2.740683 16 H 2.176761 2.421969 2.586715 3.478246 3.833886 6 7 8 9 10 6 H 0.000000 7 C 3.915717 0.000000 8 H 5.003114 1.088522 0.000000 9 C 3.464530 1.336962 2.121313 0.000000 10 H 4.342378 2.121380 2.479705 1.088501 0.000000 11 C 2.179461 2.499909 3.496831 1.500835 2.194093 12 H 2.430143 3.116283 4.052853 2.132858 2.614289 13 H 2.586802 3.304065 4.204755 2.149265 2.451655 14 C 3.491339 1.500836 2.194214 2.499902 3.496860 15 H 3.885100 2.132947 2.614637 3.116225 4.052869 16 H 4.324721 2.149259 2.451711 3.304138 4.204872 11 12 13 14 15 11 C 0.000000 12 H 1.110452 0.000000 13 H 1.107873 1.770896 0.000000 14 C 2.989801 3.583578 3.907226 0.000000 15 H 3.583365 4.375854 4.306217 1.110470 0.000000 16 H 3.907383 4.306683 4.899661 1.107882 1.770908 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 -0.701467 -1.193479 -0.312145 2 1 0 -0.616892 -1.218833 -1.415673 3 1 0 -1.250319 -2.107082 -0.021430 4 6 0 0.700471 -1.194034 0.312049 5 1 0 0.615758 -1.219462 1.415556 6 1 0 1.248635 -2.108067 0.021238 7 6 0 -0.666517 1.307268 0.043997 8 1 0 -1.235963 2.234026 0.085605 9 6 0 0.667541 1.306758 -0.044061 10 1 0 1.237812 2.232978 -0.085774 11 6 0 1.490564 0.053679 -0.114309 12 1 0 1.858521 -0.070669 -1.154621 13 1 0 2.394532 0.157314 0.517740 14 6 0 -1.490472 0.054813 0.114445 15 1 0 -1.858254 -0.069403 1.154854 16 1 0 -2.394545 0.159172 -0.517349 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7114041 4.5412641 2.5448024 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.325580089799 -2.255347524583 -0.589869240413 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 H2 Shell 2 S 6 bf 5 - 5 -1.165757194887 -2.303260865042 -2.675233768845 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 H3 Shell 3 S 6 bf 6 - 6 -2.362761240942 -3.981808198446 -0.040497359914 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 C4 Shell 4 SP 6 bf 7 - 10 1.323698063847 -2.256397639035 0.589687055851 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 H5 Shell 5 S 6 bf 11 - 11 1.163614768636 -2.304449913696 2.675013376856 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 H6 Shell 6 S 6 bf 12 - 12 2.359578376988 -3.983670135617 0.040133300127 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 C7 Shell 7 SP 6 bf 13 - 16 -1.259535318962 2.470378030310 0.083142196985 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 H8 Shell 8 S 6 bf 17 - 17 -2.335631781067 4.221697210870 0.161770361475 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 C9 Shell 9 SP 6 bf 18 - 21 1.261469673281 2.469414072363 -0.083263460843 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.339125878908 4.219717404936 -0.162088446573 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 2.816757715639 0.101439101484 -0.216012742525 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 3.512096581505 -0.133545902348 -2.181917112648 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 4.525009600791 0.297280487824 0.978385911686 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 -2.816584719389 0.103580933312 0.216270203298 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 -3.511591941894 -0.131153216869 2.182357195555 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 -4.525034995741 0.300791285283 -0.977647531842 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 146.4421495739 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise 1\cyclohexadiene PM6 TS final opt.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) = -0.618507607984E-02 A.U. after 2 cycles NFock= 1 Conv=0.23D-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=8.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-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=3.01D-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 -- -1.07420 -0.94994 -0.94372 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64367 -0.61394 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47825 -0.47267 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18257 0.20905 0.21340 0.21869 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23761 0.23943 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07420 -0.94994 -0.94372 -0.78955 -0.76556 1 1 C 1S 0.37252 -0.22692 -0.36315 -0.20707 0.36622 2 1PX 0.04602 0.15018 -0.06411 -0.15555 -0.16482 3 1PY 0.07605 -0.07417 0.06424 0.15987 -0.05108 4 1PZ 0.04222 -0.00841 -0.02667 0.00497 -0.11794 5 2 H 1S 0.15403 -0.08967 -0.15291 -0.10277 0.22761 6 3 H 1S 0.13759 -0.11174 -0.18036 -0.12500 0.22127 7 4 C 1S 0.37250 0.22595 -0.36376 -0.20711 -0.36621 8 1PX -0.04598 0.15043 0.06376 0.15565 -0.16477 9 1PY 0.07608 0.07423 0.06399 0.15974 0.05118 10 1PZ -0.04220 -0.00832 0.02668 -0.00494 -0.11794 11 5 H 1S 0.15403 0.08926 -0.15317 -0.10280 -0.22760 12 6 H 1S 0.13757 0.11126 -0.18066 -0.12502 -0.22124 13 7 C 1S 0.33877 -0.20445 0.45396 -0.18040 -0.25644 14 1PX 0.06325 0.16385 0.13801 -0.22770 0.18870 15 1PY -0.09564 0.08123 0.05767 -0.17459 -0.01231 16 1PZ -0.00420 -0.00985 -0.00669 0.01886 -0.04222 17 8 H 1S 0.10638 -0.10308 0.19820 -0.09725 -0.18341 18 9 C 1S 0.33877 0.20567 0.45340 -0.18039 0.25645 19 1PX -0.06332 0.16344 -0.13840 0.22757 0.18873 20 1PY -0.09559 -0.08122 0.05800 -0.17475 0.01220 21 1PZ 0.00421 -0.00982 0.00672 -0.01883 -0.04222 22 10 H 1S 0.10638 0.10363 0.19792 -0.09722 0.18346 23 11 C 1S 0.35175 0.47043 0.01372 0.37326 0.06233 24 1PX -0.09828 0.01244 -0.01788 0.14537 0.01434 25 1PY -0.01015 0.00236 0.18625 0.02899 0.26155 26 1PZ 0.01704 0.01382 -0.01433 -0.02718 -0.08793 27 12 H 1S 0.13932 0.20672 -0.00178 0.20597 0.06219 28 13 H 1S 0.12827 0.22267 0.00376 0.22802 0.01976 29 14 C 1S 0.35177 -0.47035 0.01499 0.37329 -0.06237 30 1PX 0.09827 0.01249 0.01798 -0.14534 0.01411 31 1PY -0.01024 -0.00186 0.18625 0.02908 -0.26155 32 1PZ -0.01706 0.01388 0.01428 0.02721 -0.08794 33 15 H 1S 0.13933 -0.20670 -0.00123 0.20598 -0.06220 34 16 H 1S 0.12828 -0.22264 0.00436 0.22804 -0.01978 6 7 8 9 10 O O O O O Eigenvalues -- -0.64367 -0.61394 -0.55265 -0.52877 -0.50813 1 1 C 1S -0.13326 0.01384 0.12672 -0.00847 -0.04563 2 1PX -0.06071 -0.12902 -0.14913 0.20588 -0.30949 3 1PY 0.05471 -0.26606 -0.16438 -0.14208 -0.02821 4 1PZ 0.29152 -0.03624 0.23889 0.26225 0.05546 5 2 H 1S -0.25369 0.03049 -0.11168 -0.17187 -0.07836 6 3 H 1S -0.02321 0.19013 0.25642 0.05754 0.11951 7 4 C 1S 0.13324 0.01388 -0.12675 -0.00855 -0.04561 8 1PX -0.06083 0.12880 -0.14890 -0.20605 0.30951 9 1PY -0.05468 -0.26617 0.16452 -0.14182 -0.02840 10 1PZ 0.29147 0.03628 0.23901 -0.26216 -0.05551 11 5 H 1S 0.25367 0.03055 0.11174 -0.17181 -0.07840 12 6 H 1S 0.02317 0.19013 -0.25644 0.05741 0.11953 13 7 C 1S -0.25454 0.01575 0.14195 0.00076 -0.00384 14 1PX 0.17413 -0.18363 -0.06950 -0.06685 0.46466 15 1PY -0.10006 0.36188 0.11030 -0.01710 0.04176 16 1PZ 0.06526 0.01105 0.15680 0.08705 -0.01318 17 8 H 1S -0.23656 0.27344 0.17099 0.01776 -0.16175 18 9 C 1S 0.25454 0.01573 -0.14195 0.00064 -0.00377 19 1PX 0.17419 0.18390 -0.06974 0.06678 -0.46460 20 1PY 0.09994 0.36173 -0.11021 -0.01724 0.04206 21 1PZ 0.06524 -0.01107 0.15687 -0.08701 0.01312 22 10 H 1S 0.23657 0.27343 -0.17104 0.01763 -0.16177 23 11 C 1S -0.16411 0.00405 0.11727 0.00859 0.02500 24 1PX -0.11777 0.31389 0.20619 -0.04357 0.11074 25 1PY 0.16425 -0.00035 0.06484 0.06030 -0.30171 26 1PZ 0.19076 -0.01226 0.25333 -0.44363 -0.10592 27 12 H 1S -0.22965 0.08182 -0.06691 0.28337 0.13606 28 13 H 1S -0.05870 0.16961 0.28167 -0.20095 0.01240 29 14 C 1S 0.16408 0.00407 -0.11726 0.00853 0.02499 30 1PX -0.11783 -0.31391 0.20612 0.04383 -0.11112 31 1PY -0.16417 -0.00010 -0.06508 0.06023 -0.30163 32 1PZ 0.19085 0.01231 0.25310 0.44365 0.10591 33 15 H 1S 0.22968 0.08181 0.06683 0.28333 0.13609 34 16 H 1S 0.05866 0.16965 -0.28155 -0.20104 0.01251 11 12 13 14 15 O O O O O Eigenvalues -- -0.48656 -0.47825 -0.47267 -0.41843 -0.41194 1 1 C 1S 0.06608 0.01041 0.04028 -0.03225 0.00503 2 1PX 0.09573 0.15591 -0.00781 -0.27665 -0.36221 3 1PY 0.39107 -0.03212 0.28852 0.04203 0.00622 4 1PZ 0.08595 -0.31736 0.03348 -0.38983 0.24500 5 2 H 1S -0.02936 0.24706 -0.00973 0.29058 -0.23077 6 3 H 1S -0.23252 -0.09821 -0.15590 -0.01617 0.20824 7 4 C 1S 0.06606 -0.01034 -0.04033 -0.03224 0.00503 8 1PX -0.09556 0.15580 -0.00795 0.27666 0.36222 9 1PY 0.39100 0.03234 -0.28867 0.04194 0.00609 10 1PZ -0.08563 -0.31747 0.03350 0.38987 -0.24494 11 5 H 1S -0.02915 -0.24711 0.00974 0.29059 -0.23075 12 6 H 1S -0.23253 0.09801 0.15600 -0.01628 0.20815 13 7 C 1S -0.07101 -0.03493 0.04208 0.00512 0.02504 14 1PX -0.04359 0.03533 -0.00526 -0.11841 -0.23166 15 1PY 0.33654 -0.07291 -0.28169 -0.00763 -0.03070 16 1PZ 0.00828 0.26867 -0.01295 0.06575 -0.00283 17 8 H 1S 0.19570 -0.07605 -0.16592 0.05356 0.10147 18 9 C 1S -0.07107 0.03485 -0.04205 0.00511 0.02502 19 1PX 0.04381 0.03544 -0.00521 0.11839 0.23163 20 1PY 0.33648 0.07326 0.28161 -0.00759 -0.03072 21 1PZ -0.00862 0.26864 -0.01297 -0.06575 0.00285 22 10 H 1S 0.19563 0.07625 0.16580 0.05365 0.10158 23 11 C 1S 0.01580 -0.01619 -0.09656 -0.01735 0.03028 24 1PX -0.04413 -0.01679 0.45969 -0.16634 -0.29124 25 1PY -0.32301 -0.09604 0.00603 -0.00884 -0.07673 26 1PZ -0.03189 0.35521 -0.04706 -0.24061 0.11487 27 12 H 1S 0.04755 -0.25474 0.09809 0.13996 -0.15137 28 13 H 1S -0.05385 0.12837 0.21961 -0.23903 -0.13727 29 14 C 1S 0.01580 0.01622 0.09655 -0.01734 0.03030 30 1PX 0.04408 -0.01664 0.45958 0.16640 0.29121 31 1PY -0.32318 0.09576 -0.00635 -0.00880 -0.07680 32 1PZ 0.03153 0.35531 -0.04713 0.24060 -0.11491 33 15 H 1S 0.04730 0.25483 -0.09804 0.13998 -0.15137 34 16 H 1S -0.05384 -0.12841 -0.21959 -0.23903 -0.13732 16 17 18 19 20 O O V V V Eigenvalues -- -0.40129 -0.34560 0.05574 0.15171 0.15377 1 1 C 1S 0.01653 0.00368 -0.02055 0.11105 0.05670 2 1PX -0.00508 -0.04032 0.01799 -0.13142 0.54866 3 1PY 0.33762 0.03784 -0.03032 0.30830 -0.19262 4 1PZ -0.04189 0.04005 -0.01118 0.08383 0.09610 5 2 H 1S 0.03865 -0.04044 0.00443 0.00864 0.00172 6 3 H 1S -0.24244 -0.00102 -0.00174 0.14606 0.08007 7 4 C 1S -0.01655 -0.00366 -0.02053 0.11123 -0.05655 8 1PX -0.00506 -0.04034 -0.01798 0.13088 0.54897 9 1PY -0.33765 -0.03776 -0.03027 0.30806 0.19259 10 1PZ -0.04184 0.04004 0.01116 -0.08401 0.09608 11 5 H 1S -0.03861 0.04045 0.00443 0.00867 -0.00174 12 6 H 1S 0.24255 0.00101 -0.00175 0.14618 -0.07987 13 7 C 1S -0.00561 -0.00024 0.00090 -0.09780 -0.01332 14 1PX 0.02675 0.04000 -0.04921 0.10127 0.11277 15 1PY 0.33262 -0.00765 -0.00011 0.27044 0.02614 16 1PZ 0.03196 0.62641 -0.68990 -0.03727 0.00040 17 8 H 1S 0.24171 -0.00391 0.00196 -0.15889 0.07865 18 9 C 1S 0.00562 0.00023 0.00088 -0.09785 0.01316 19 1PX 0.02665 0.03997 0.04920 -0.10127 0.11260 20 1PY -0.33270 0.00771 -0.00005 0.27064 -0.02585 21 1PZ 0.03200 0.62641 0.68990 0.03722 0.00041 22 10 H 1S -0.24166 0.00390 0.00197 -0.15880 -0.07885 23 11 C 1S 0.00211 -0.00040 0.00801 -0.01859 -0.11416 24 1PX -0.00711 -0.01548 -0.00964 0.01683 0.23308 25 1PY 0.38141 -0.00605 -0.01529 0.47158 0.17693 26 1PZ 0.03435 -0.21402 -0.01015 -0.06422 -0.06429 27 12 H 1S -0.06506 0.18921 0.11214 0.00752 -0.03371 28 13 H 1S 0.04327 -0.13323 -0.08203 -0.01063 -0.13892 29 14 C 1S -0.00210 0.00040 0.00801 -0.01871 0.11415 30 1PX -0.00721 -0.01551 0.00964 -0.01676 0.23295 31 1PY -0.38139 0.00604 -0.01532 0.47168 -0.17646 32 1PZ 0.03438 -0.21402 0.01013 0.06433 -0.06428 33 15 H 1S 0.06506 -0.18922 0.11215 0.00745 0.03371 34 16 H 1S -0.04341 0.13320 -0.08200 -0.01082 0.13892 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18257 0.20905 0.21340 1 1 C 1S 0.20439 0.12859 0.19092 -0.10858 0.02818 2 1PX 0.07817 -0.12094 0.18684 -0.21436 0.07809 3 1PY 0.25403 0.23934 0.08548 -0.21036 0.07332 4 1PZ 0.23642 0.11071 0.29502 0.10257 -0.15198 5 2 H 1S 0.11202 0.03994 0.18311 0.22312 -0.18736 6 3 H 1S 0.03369 0.01100 -0.09416 -0.23164 0.12323 7 4 C 1S -0.20439 0.12858 -0.19089 0.10847 0.02819 8 1PX 0.07796 0.12117 0.18677 -0.21429 -0.07813 9 1PY -0.25407 0.23923 -0.08562 0.21059 0.07348 10 1PZ 0.23640 -0.11062 0.29501 0.10266 0.15205 11 5 H 1S -0.11204 0.03989 -0.18311 -0.22313 -0.18745 12 6 H 1S -0.03364 0.01098 0.09415 0.23184 0.12339 13 7 C 1S -0.17039 0.16446 0.10559 0.05465 0.03601 14 1PX 0.17964 -0.12867 -0.29064 0.17638 -0.01767 15 1PY 0.22478 -0.28718 -0.15651 -0.03104 -0.01954 16 1PZ -0.02122 -0.02398 0.00932 -0.03868 0.08695 17 8 H 1S 0.05042 0.05804 -0.13519 0.07810 -0.02207 18 9 C 1S 0.17029 0.16448 -0.10553 -0.05480 0.03604 19 1PX 0.17939 0.12855 -0.29047 0.17630 0.01769 20 1PY -0.22476 -0.28740 0.15676 0.03077 -0.01964 21 1PZ -0.02113 0.02401 0.00930 -0.03864 -0.08696 22 10 H 1S -0.05047 0.05805 0.13511 -0.07783 -0.02206 23 11 C 1S 0.01157 -0.25471 0.14202 -0.01931 -0.01415 24 1PX 0.04315 0.40710 -0.26191 0.17420 0.15917 25 1PY -0.43476 -0.04402 0.12546 0.04990 0.01448 26 1PZ 0.08180 -0.14247 0.14924 0.26759 0.38581 27 12 H 1S 0.00860 -0.10250 0.16310 0.22856 0.33451 28 13 H 1S -0.07349 -0.06492 -0.00767 -0.29007 -0.34322 29 14 C 1S -0.01148 -0.25469 -0.14203 0.01927 -0.01414 30 1PX 0.04361 -0.40702 -0.26203 0.17437 -0.15917 31 1PY 0.43490 -0.04360 -0.12527 -0.05009 0.01466 32 1PZ 0.08184 0.14259 0.14931 0.26769 -0.38574 33 15 H 1S -0.00863 -0.10249 -0.16311 -0.22865 0.33451 34 16 H 1S 0.07351 -0.06487 0.00762 0.29030 -0.34314 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22412 0.22837 0.23395 0.23761 1 1 C 1S -0.12858 0.01847 0.05138 0.03204 0.14529 2 1PX 0.14958 0.07362 -0.01641 -0.13680 -0.04015 3 1PY 0.21204 0.23740 0.08462 -0.07572 -0.14675 4 1PZ -0.18862 -0.25270 0.02697 0.23816 -0.06329 5 2 H 1S -0.12416 -0.26843 -0.01028 0.19547 -0.14775 6 3 H 1S 0.37424 0.27135 0.00196 -0.19431 -0.19193 7 4 C 1S -0.12878 -0.01837 -0.05139 0.03229 -0.14539 8 1PX -0.14927 0.07349 -0.01646 0.13684 -0.03976 9 1PY 0.21199 -0.23747 -0.08459 -0.07603 0.14675 10 1PZ 0.18854 -0.25268 0.02691 -0.23801 -0.06391 11 5 H 1S -0.12390 0.26833 0.01032 0.19517 0.14834 12 6 H 1S 0.37415 -0.27144 -0.00196 -0.19463 0.19165 13 7 C 1S -0.14899 0.04726 0.43914 -0.23770 -0.07814 14 1PX 0.10270 -0.01382 0.26856 0.19632 -0.32188 15 1PY -0.15996 -0.02590 0.01142 -0.16129 0.32302 16 1PZ -0.02455 -0.02539 -0.01023 0.01089 0.01682 17 8 H 1S 0.28711 -0.02375 -0.21004 0.36698 -0.32569 18 9 C 1S -0.14900 -0.04728 -0.43912 -0.23780 0.07814 19 1PX -0.10297 -0.01381 0.26856 -0.19610 -0.32208 20 1PY -0.15985 0.02589 -0.01159 -0.16074 -0.32287 21 1PZ 0.02460 -0.02541 -0.01025 -0.01089 0.01679 22 10 H 1S 0.28717 0.02378 0.20998 0.36661 0.32574 23 11 C 1S -0.12629 0.04601 0.28324 -0.06849 0.03414 24 1PX -0.11467 0.02574 0.01732 -0.02601 0.19913 25 1PY -0.02089 0.04425 0.01988 0.15821 -0.03655 26 1PZ -0.08110 0.31900 -0.08077 0.14704 0.01532 27 12 H 1S 0.03793 0.25074 -0.25757 0.18203 -0.06328 28 13 H 1S 0.21521 -0.23393 -0.16109 -0.03305 -0.16092 29 14 C 1S -0.12633 -0.04599 -0.28332 -0.06842 -0.03497 30 1PX 0.11448 0.02573 0.01734 0.02580 0.19961 31 1PY -0.02096 -0.04426 -0.01986 0.15815 0.03648 32 1PZ 0.08095 0.31892 -0.08081 -0.14710 0.01490 33 15 H 1S 0.03802 -0.25070 0.25766 0.18196 0.06419 34 16 H 1S 0.21503 0.23383 0.16116 -0.03332 0.16152 31 32 33 34 V V V V Eigenvalues -- 0.23943 0.24170 0.24414 0.24682 1 1 C 1S -0.00596 -0.38456 -0.36181 -0.11605 2 1PX 0.05953 0.00732 0.12253 -0.05375 3 1PY -0.01840 0.10885 0.09233 0.10914 4 1PZ -0.08657 0.07661 0.25051 0.03896 5 2 H 1S -0.05766 0.31192 0.41670 0.10816 6 3 H 1S 0.04462 0.29735 0.25500 0.10294 7 4 C 1S -0.00668 0.38486 -0.36135 0.11610 8 1PX -0.05963 0.00722 -0.12238 -0.05385 9 1PY -0.01792 -0.10893 0.09223 -0.10910 10 1PZ 0.08635 0.07703 -0.25045 0.03904 11 5 H 1S -0.05700 -0.31245 0.41638 -0.10828 12 6 H 1S 0.04535 -0.29742 0.25454 -0.10293 13 7 C 1S -0.14757 0.06185 0.04992 -0.23644 14 1PX 0.14441 -0.09674 -0.04294 -0.23031 15 1PY -0.02907 0.23141 0.03672 -0.20087 16 1PZ -0.02343 0.01041 0.02340 0.01843 17 8 H 1S 0.18882 -0.24403 -0.07384 0.18785 18 9 C 1S -0.14754 -0.06204 0.04989 0.23638 19 1PX -0.14490 -0.09710 0.04297 -0.23020 20 1PY -0.02946 -0.23137 0.03665 0.20100 21 1PZ 0.02345 0.01048 -0.02339 0.01840 22 10 H 1S 0.18939 0.24427 -0.07379 -0.18775 23 11 C 1S 0.37887 -0.10739 0.07018 0.30949 24 1PX 0.18828 0.06601 0.03334 0.17663 25 1PY 0.04341 0.05304 -0.08486 0.02550 26 1PZ -0.09205 -0.01192 0.09187 -0.05257 27 12 H 1S -0.34401 0.04454 -0.00526 -0.25747 28 13 H 1S -0.30981 0.03054 -0.10587 -0.25771 29 14 C 1S 0.37873 0.10769 0.07024 -0.30939 30 1PX -0.18796 0.06586 -0.03340 0.17655 31 1PY 0.04365 -0.05301 -0.08491 -0.02560 32 1PZ 0.09209 -0.01172 -0.09183 -0.05255 33 15 H 1S -0.34382 -0.04488 -0.00534 0.25735 34 16 H 1S -0.30955 -0.03069 -0.10588 0.25764 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08548 2 1PX -0.01504 1.00760 3 1PY -0.03553 0.03968 1.03961 4 1PZ 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12 6 H 1S 0.01558 0.87796 13 7 C 1S 0.00057 0.00967 1.10973 14 1PX 0.00332 0.00075 -0.04115 0.99955 15 1PY -0.00145 -0.00545 0.04520 -0.03499 1.02900 16 1PZ 0.00953 0.00490 0.00066 -0.00119 0.00287 17 8 H 1S -0.00045 0.00893 0.56866 -0.41758 0.68318 18 9 C 1S -0.00161 0.03627 0.32665 0.50995 -0.02072 19 1PX -0.00379 0.02944 -0.50995 -0.59493 0.00870 20 1PY 0.00190 -0.04842 -0.02032 -0.00812 0.13179 21 1PZ -0.00794 0.00417 0.03232 0.10656 -0.00155 22 10 H 1S 0.00235 -0.01101 -0.01954 -0.01720 0.00672 23 11 C 1S 0.00030 -0.01011 0.00064 -0.00822 0.00951 24 1PX 0.00098 0.01047 0.00968 0.02024 0.00431 25 1PY 0.00636 0.00311 -0.00127 -0.02486 0.01303 26 1PZ -0.00801 -0.00170 0.00111 -0.00461 0.00015 27 12 H 1S 0.06111 -0.01439 0.01570 0.02785 0.00024 28 13 H 1S -0.01283 0.00502 0.02908 0.03367 0.00072 29 14 C 1S -0.00902 0.03533 0.23081 -0.21626 -0.37387 30 1PX -0.00386 0.03326 0.28249 -0.15633 -0.38502 31 1PY 0.01296 -0.05111 0.39309 -0.34615 -0.46628 32 1PZ 0.00689 -0.01383 -0.03087 0.03047 0.04555 33 15 H 1S 0.01039 0.00233 -0.00016 0.00177 0.00215 34 16 H 1S 0.00579 -0.01137 -0.00584 -0.00459 0.00487 16 17 18 19 20 16 1PZ 1.01836 17 8 H 1S 0.03015 0.86797 18 9 C 1S -0.03234 -0.01954 1.10973 19 1PX 0.10655 0.01719 0.04117 0.99960 20 1PY 0.00158 0.00672 0.04518 0.03501 1.02895 21 1PZ 0.96760 -0.00171 -0.00067 -0.00120 -0.00287 22 10 H 1S 0.00171 -0.01713 0.56867 0.41814 0.68284 23 11 C 1S 0.00393 0.04600 0.23079 0.21596 -0.37404 24 1PX -0.01092 -0.05107 -0.28219 -0.15579 0.38482 25 1PY -0.00427 0.06771 0.39329 0.34591 -0.46686 26 1PZ -0.07086 0.00574 0.03082 0.03039 -0.04549 27 12 H 1S 0.10740 -0.00384 -0.00015 -0.00175 0.00214 28 13 H 1S -0.08188 -0.00800 -0.00584 0.00459 0.00487 29 14 C 1S 0.01541 -0.02031 0.00064 0.00822 0.00950 30 1PX 0.02513 -0.01854 -0.00968 0.02026 -0.00432 31 1PY 0.02615 -0.02249 -0.00126 0.02485 0.01302 32 1PZ 0.14616 0.00531 -0.00111 -0.00461 -0.00015 33 15 H 1S 0.04105 0.00899 0.01569 -0.02784 0.00024 34 16 H 1S -0.02945 -0.00880 0.02908 -0.03368 0.00076 21 22 23 24 25 21 1PZ 1.01836 22 10 H 1S -0.03023 0.86798 23 11 C 1S -0.01535 -0.02030 1.08176 24 1PX 0.02505 0.01853 0.04521 1.05373 25 1PY -0.02607 -0.02248 -0.00931 0.00676 0.98994 26 1PZ 0.14617 -0.00530 -0.01067 0.02102 0.01997 27 12 H 1S -0.04105 0.00898 0.50235 0.25400 -0.10191 28 13 H 1S 0.02946 -0.00879 0.50839 0.66911 0.08150 29 14 C 1S -0.00393 0.04600 -0.01992 0.02067 -0.00823 30 1PX -0.01093 0.05112 -0.02068 0.02056 -0.00838 31 1PY 0.00428 0.06767 -0.00822 0.00834 -0.02739 32 1PZ -0.07085 -0.00574 0.00413 -0.00450 -0.00057 33 15 H 1S -0.10741 -0.00384 0.00073 -0.00044 0.00324 34 16 H 1S 0.08186 -0.00801 0.00648 -0.00512 -0.00095 26 27 28 29 30 26 1PZ 1.13078 27 12 H 1S -0.79622 0.86095 28 13 H 1S 0.50383 0.02185 0.86746 29 14 C 1S -0.00413 0.00073 0.00647 1.08175 30 1PX -0.00449 0.00044 0.00512 -0.04522 1.05373 31 1PY 0.00057 0.00324 -0.00095 -0.00927 -0.00682 32 1PZ 0.00468 -0.00864 0.00317 0.01068 0.02102 33 15 H 1S 0.00864 -0.01257 0.01107 0.50234 -0.25387 34 16 H 1S -0.00317 0.01107 -0.00072 0.50838 -0.66919 31 32 33 34 31 1PY 0.98995 32 1PZ -0.01999 1.13077 33 15 H 1S -0.10178 0.79629 0.86094 34 16 H 1S 0.08204 -0.50364 0.02185 0.86746 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08548 2 1PX 0.00000 1.00760 3 1PY 0.00000 0.00000 1.03961 4 1PZ 0.00000 0.00000 0.00000 1.11258 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86755 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 3 H 1S 0.87796 7 4 C 1S 0.00000 1.08549 8 1PX 0.00000 0.00000 1.00752 9 1PY 0.00000 0.00000 0.00000 1.03966 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11258 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 H 1S 0.86756 12 6 H 1S 0.00000 0.87796 13 7 C 1S 0.00000 0.00000 1.10973 14 1PX 0.00000 0.00000 0.00000 0.99955 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02900 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 1PZ 1.01836 17 8 H 1S 0.00000 0.86797 18 9 C 1S 0.00000 0.00000 1.10973 19 1PX 0.00000 0.00000 0.00000 0.99960 20 1PY 0.00000 0.00000 0.00000 0.00000 1.02895 21 1PZ 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 1PZ 1.01836 22 10 H 1S 0.00000 0.86798 23 11 C 1S 0.00000 0.00000 1.08176 24 1PX 0.00000 0.00000 0.00000 1.05373 25 1PY 0.00000 0.00000 0.00000 0.00000 0.98994 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 1.13078 27 12 H 1S 0.00000 0.86095 28 13 H 1S 0.00000 0.00000 0.86746 29 14 C 1S 0.00000 0.00000 0.00000 1.08175 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05373 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 0.98995 32 1PZ 0.00000 1.13077 33 15 H 1S 0.00000 0.00000 0.86094 34 16 H 1S 0.00000 0.00000 0.00000 0.86746 Gross orbital populations: 1 1 1 C 1S 1.08548 2 1PX 1.00760 3 1PY 1.03961 4 1PZ 1.11258 5 2 H 1S 0.86755 6 3 H 1S 0.87796 7 4 C 1S 1.08549 8 1PX 1.00752 9 1PY 1.03966 10 1PZ 1.11258 11 5 H 1S 0.86756 12 6 H 1S 0.87796 13 7 C 1S 1.10973 14 1PX 0.99955 15 1PY 1.02900 16 1PZ 1.01836 17 8 H 1S 0.86797 18 9 C 1S 1.10973 19 1PX 0.99960 20 1PY 1.02895 21 1PZ 1.01836 22 10 H 1S 0.86798 23 11 C 1S 1.08176 24 1PX 1.05373 25 1PY 0.98994 26 1PZ 1.13078 27 12 H 1S 0.86095 28 13 H 1S 0.86746 29 14 C 1S 1.08175 30 1PX 1.05373 31 1PY 0.98995 32 1PZ 1.13077 33 15 H 1S 0.86094 34 16 H 1S 0.86746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245267 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867552 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877963 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245251 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867558 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877964 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 4.156633 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867975 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156647 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867976 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.256206 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860945 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.867461 0.000000 0.000000 0.000000 14 C 0.000000 4.256196 0.000000 0.000000 15 H 0.000000 0.000000 0.860942 0.000000 16 H 0.000000 0.000000 0.000000 0.867465 Mulliken charges: 1 1 C -0.245267 2 H 0.132448 3 H 0.122037 4 C -0.245251 5 H 0.132442 6 H 0.122036 7 C -0.156633 8 H 0.132025 9 C -0.156647 10 H 0.132024 11 C -0.256206 12 H 0.139055 13 H 0.132539 14 C -0.256196 15 H 0.139058 16 H 0.132535 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009218 4 C 0.009227 7 C -0.024608 9 C -0.024623 11 C 0.015389 14 C 0.015398 APT charges: 1 1 C -0.217298 2 H 0.117548 3 H 0.113937 4 C -0.217260 5 H 0.117538 6 H 0.113928 7 C -0.129105 8 H 0.139654 9 C -0.129107 10 H 0.139655 11 C -0.292183 12 H 0.132883 13 H 0.134530 14 C -0.292152 15 H 0.132883 16 H 0.134523 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014186 4 C 0.014205 7 C 0.010549 9 C 0.010549 11 C -0.024770 14 C -0.024747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3718 Z= 0.0001 Tot= 0.3718 N-N= 1.464421495739D+02 E-N=-2.509591352137D+02 KE=-2.116777540606D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074196 -1.102633 2 O -0.949937 -0.977668 3 O -0.943719 -0.961579 4 O -0.789553 -0.800008 5 O -0.765561 -0.783393 6 O -0.643672 -0.666761 7 O -0.613944 -0.609346 8 O -0.552653 -0.577855 9 O -0.528773 -0.535119 10 O -0.508131 -0.473794 11 O -0.486561 -0.479524 12 O -0.478248 -0.493922 13 O -0.472675 -0.473794 14 O -0.418430 -0.440347 15 O -0.411937 -0.427141 16 O -0.401294 -0.410094 17 O -0.345596 -0.370910 18 V 0.055739 -0.251853 19 V 0.151706 -0.185181 20 V 0.153769 -0.180234 21 V 0.169451 -0.180535 22 V 0.173655 -0.189189 23 V 0.182567 -0.194475 24 V 0.209046 -0.223865 25 V 0.213396 -0.229221 26 V 0.218692 -0.234945 27 V 0.224115 -0.217972 28 V 0.228370 -0.225498 29 V 0.233952 -0.211885 30 V 0.237615 -0.187469 31 V 0.239427 -0.235691 32 V 0.241699 -0.235138 33 V 0.244136 -0.229698 34 V 0.246821 -0.202483 Total kinetic energy from orbitals=-2.116777540606D+01 Exact polarizability: 59.569 -0.007 39.688 -2.195 0.000 28.852 Approx polarizability: 42.264 -0.006 26.398 -1.784 0.000 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 --- -3.9792 -2.9099 -2.2255 0.0101 0.0185 0.1217 Low frequencies --- 119.2439 243.6203 343.2952 Diagonal vibrational polarizability: 3.6287888 1.9679802 6.5556539 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 -- 119.2439 243.6203 343.2952 Red. masses -- 1.7420 1.7373 1.8424 Frc consts -- 0.0146 0.0608 0.1279 IR Inten -- 0.8579 0.2428 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.06 -0.06 -0.05 0.13 -0.01 0.01 0.02 2 1 0.02 -0.21 0.06 -0.25 -0.32 0.12 -0.01 -0.03 0.02 3 1 0.01 0.00 0.19 -0.04 0.03 0.44 0.01 0.01 0.05 4 6 0.01 0.04 0.06 0.06 -0.05 -0.13 0.01 0.01 -0.02 5 1 0.02 0.21 0.06 0.25 -0.32 -0.12 0.01 -0.03 -0.02 6 1 0.01 0.00 0.19 0.04 0.03 -0.44 -0.01 0.01 -0.05 7 6 0.02 0.00 0.09 0.00 0.02 -0.06 0.01 -0.02 0.18 8 1 0.03 0.00 0.26 0.00 0.03 -0.13 0.05 -0.01 0.43 9 6 0.02 0.00 0.09 0.00 0.02 0.06 -0.01 -0.02 -0.18 10 1 0.03 0.00 0.26 0.00 0.03 0.13 -0.05 -0.01 -0.43 11 6 -0.02 -0.01 -0.14 0.01 0.04 0.05 0.05 0.01 0.04 12 1 -0.30 -0.02 -0.24 0.12 0.15 0.08 0.35 -0.07 0.17 13 1 0.15 -0.05 -0.38 -0.05 0.01 0.16 -0.13 0.12 0.29 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 -- 469.4701 480.1062 672.2225 Red. masses -- 2.7737 4.2419 1.7010 Frc consts -- 0.3602 0.5761 0.4529 IR Inten -- 7.2764 0.2506 43.4848 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.16 0.06 -0.04 0.17 0.05 -0.03 0.01 0.03 2 1 0.31 0.38 0.05 -0.07 0.29 0.04 0.10 0.28 0.01 3 1 0.05 0.13 -0.22 0.13 0.04 -0.01 0.00 -0.09 -0.27 4 6 0.14 -0.16 0.06 0.04 0.17 -0.05 -0.03 -0.01 0.03 5 1 0.31 -0.38 0.05 0.07 0.29 -0.04 0.10 -0.28 0.01 6 1 0.05 -0.13 -0.22 -0.13 0.04 0.01 0.00 0.09 -0.27 7 6 -0.11 0.10 -0.01 -0.01 -0.19 -0.08 0.09 -0.12 0.00 8 1 -0.03 0.14 -0.05 0.12 -0.09 -0.24 0.01 -0.14 -0.31 9 6 -0.11 -0.10 -0.01 0.01 -0.19 0.08 0.09 0.12 0.00 10 1 -0.03 -0.14 -0.05 -0.12 -0.09 0.24 0.01 0.14 -0.31 11 6 -0.05 -0.09 -0.01 0.27 0.00 -0.04 -0.05 0.05 0.04 12 1 -0.20 -0.09 -0.08 0.32 0.07 -0.03 -0.34 0.01 -0.08 13 1 0.04 0.04 -0.17 0.24 -0.02 -0.01 0.11 -0.07 -0.20 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 -- 763.9745 806.1625 918.5320 Red. masses -- 1.3112 1.3468 2.3140 Frc consts -- 0.4509 0.5157 1.1503 IR Inten -- 31.3066 6.5416 18.4894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.05 -0.01 0.04 -0.05 -0.09 -0.13 0.04 2 1 0.15 0.16 0.04 -0.05 -0.29 -0.03 0.17 0.21 0.02 3 1 -0.03 -0.04 -0.17 0.01 0.11 0.25 -0.10 -0.24 -0.44 4 6 -0.01 -0.01 0.05 0.01 0.04 0.06 -0.09 0.13 0.04 5 1 0.15 -0.16 0.04 0.05 -0.29 0.03 0.17 -0.21 0.02 6 1 -0.03 0.04 -0.17 -0.01 0.11 -0.25 -0.10 0.24 -0.44 7 6 0.03 -0.05 -0.07 0.00 -0.03 0.02 -0.05 0.12 -0.01 8 1 0.05 -0.07 0.57 0.05 -0.01 0.24 -0.02 0.12 0.04 9 6 0.03 0.05 -0.07 0.00 -0.03 -0.02 -0.05 -0.12 -0.01 10 1 0.05 0.07 0.57 -0.05 -0.01 -0.24 -0.02 -0.12 0.04 11 6 -0.03 0.02 -0.03 0.04 0.01 0.09 0.12 0.02 0.01 12 1 0.13 -0.11 0.05 -0.33 -0.10 -0.06 -0.01 -0.07 -0.03 13 1 -0.13 0.08 0.11 0.25 0.03 -0.27 0.23 0.03 -0.17 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 0.07 -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 -- 929.2018 942.4550 960.7435 Red. masses -- 1.6646 1.5033 1.9415 Frc consts -- 0.8468 0.7867 1.0558 IR Inten -- 5.9380 4.4442 0.6203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.10 0.03 -0.02 -0.01 0.05 0.07 0.10 0.05 2 1 0.05 0.20 0.02 0.34 -0.02 0.06 -0.02 0.07 0.02 3 1 -0.11 -0.14 -0.29 -0.13 0.01 -0.14 0.15 0.05 0.12 4 6 0.07 -0.10 -0.03 -0.02 0.01 0.05 -0.07 0.10 -0.05 5 1 -0.05 0.20 -0.02 0.34 0.02 0.06 0.02 0.07 -0.02 6 1 0.11 -0.14 0.29 -0.13 -0.01 -0.14 -0.15 0.05 -0.12 7 6 -0.01 0.05 -0.06 0.02 -0.01 0.08 0.00 -0.05 -0.11 8 1 0.05 0.06 0.48 0.00 0.00 -0.34 -0.01 -0.09 0.54 9 6 0.01 0.05 0.06 0.02 0.01 0.08 0.00 -0.05 0.11 10 1 -0.05 0.06 -0.48 0.00 0.00 -0.34 0.01 -0.09 -0.54 11 6 0.08 0.03 0.03 -0.03 0.00 -0.11 -0.09 -0.04 -0.01 12 1 -0.05 0.20 -0.04 0.32 0.10 0.03 0.02 0.12 0.01 13 1 0.15 -0.03 -0.09 -0.22 -0.03 0.22 -0.15 -0.23 0.14 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 -- 995.0916 1027.9255 1071.6894 Red. masses -- 1.9160 2.1217 2.0037 Frc consts -- 1.1178 1.3209 1.3559 IR Inten -- 15.7972 9.1583 0.9072 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.02 0.06 0.01 0.03 0.02 0.02 0.12 2 1 -0.04 0.05 -0.02 -0.03 -0.02 0.01 0.08 0.28 0.08 3 1 0.41 -0.30 -0.05 0.35 -0.17 0.09 0.01 -0.04 -0.13 4 6 0.05 0.10 -0.02 -0.06 0.01 -0.03 -0.02 0.02 -0.12 5 1 -0.04 -0.05 -0.02 0.03 -0.02 -0.01 -0.08 0.28 -0.08 6 1 0.41 0.30 -0.05 -0.36 -0.17 -0.09 -0.01 -0.04 0.13 7 6 0.05 0.08 0.00 -0.04 0.15 0.03 0.02 -0.05 0.11 8 1 0.32 0.23 -0.03 -0.24 0.01 -0.03 0.01 -0.04 -0.21 9 6 0.05 -0.08 0.00 0.04 0.15 -0.03 -0.02 -0.05 -0.11 10 1 0.32 -0.23 -0.03 0.24 0.01 0.03 -0.01 -0.04 0.21 11 6 -0.14 -0.02 0.02 0.10 -0.10 0.01 -0.05 0.01 0.11 12 1 -0.04 -0.03 0.03 0.05 -0.17 0.01 -0.29 0.33 -0.06 13 1 -0.15 -0.01 0.09 0.13 -0.42 -0.02 0.09 -0.30 -0.07 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 -- 1108.8935 1122.2816 1156.1679 Red. masses -- 1.1194 1.2309 1.1447 Frc consts -- 0.8110 0.9135 0.9015 IR Inten -- 4.2285 1.7866 0.9649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.07 -0.02 -0.02 0.00 0.01 -0.03 2 1 -0.26 0.18 -0.02 0.27 -0.24 0.01 0.17 -0.19 -0.01 3 1 0.13 -0.07 0.01 -0.32 0.22 0.03 -0.28 0.16 -0.02 4 6 -0.01 -0.01 0.00 -0.07 -0.02 0.02 0.00 -0.01 -0.03 5 1 -0.26 -0.18 -0.02 -0.27 -0.24 -0.01 0.17 0.19 -0.01 6 1 0.13 0.07 0.01 0.32 0.22 -0.03 -0.28 -0.16 -0.02 7 6 0.00 -0.02 0.05 -0.01 0.00 0.01 0.03 0.03 0.01 8 1 -0.09 -0.06 -0.11 0.14 0.10 -0.01 0.23 0.14 -0.02 9 6 0.00 0.02 0.05 0.01 0.00 -0.01 0.03 -0.03 0.01 10 1 -0.09 0.06 -0.11 -0.14 0.10 0.01 0.23 -0.14 -0.02 11 6 0.02 -0.01 -0.04 0.04 0.03 -0.05 -0.03 0.05 0.03 12 1 0.08 -0.46 0.05 0.09 0.17 -0.04 -0.10 -0.05 0.01 13 1 -0.03 0.35 -0.02 0.02 -0.37 0.04 -0.01 0.48 -0.07 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 -- 1168.7818 1184.4758 1193.3261 Red. masses -- 1.2396 1.4379 1.3884 Frc consts -- 0.9977 1.1886 1.1649 IR Inten -- 0.1111 1.4558 0.1904 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.05 -0.08 0.02 -0.11 0.03 -0.06 -0.06 2 1 -0.15 -0.04 -0.06 -0.22 -0.04 -0.09 0.36 -0.25 -0.02 3 1 0.42 -0.23 0.07 -0.03 0.04 0.04 -0.07 0.02 -0.04 4 6 -0.05 -0.04 0.05 0.08 0.01 0.11 0.03 0.06 -0.06 5 1 0.15 -0.04 0.06 0.22 -0.04 0.09 0.36 0.25 -0.02 6 1 -0.42 -0.23 -0.07 0.03 0.04 -0.04 -0.07 -0.02 -0.04 7 6 0.01 -0.02 0.01 0.00 0.00 0.02 -0.02 -0.04 0.01 8 1 0.34 0.20 -0.03 -0.32 -0.20 0.00 -0.17 -0.11 0.01 9 6 -0.01 -0.02 -0.01 0.00 0.00 -0.02 -0.02 0.04 0.01 10 1 -0.34 0.20 0.03 0.32 -0.20 0.00 -0.17 0.11 0.01 11 6 0.01 0.05 -0.02 -0.01 -0.03 -0.01 -0.02 -0.07 0.05 12 1 -0.02 0.27 -0.05 0.07 0.49 -0.04 -0.04 -0.46 0.08 13 1 -0.03 -0.01 0.04 -0.01 -0.16 0.04 0.03 -0.17 -0.01 14 6 -0.01 0.04 0.02 0.01 -0.03 0.01 -0.02 0.07 0.05 15 1 0.02 0.26 0.04 -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 -- 1226.0191 1268.1565 1269.7194 Red. masses -- 1.0651 1.0977 1.1220 Frc consts -- 0.9432 1.0401 1.0658 IR Inten -- 0.9962 58.7094 0.0105 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 2 1 0.43 -0.20 0.06 -0.01 -0.06 0.00 0.11 0.03 0.00 3 1 0.18 -0.10 0.02 0.01 -0.03 -0.08 0.07 -0.03 0.07 4 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 5 1 -0.43 -0.20 -0.06 -0.01 0.06 0.00 -0.11 0.03 0.00 6 1 -0.18 -0.10 -0.02 0.01 0.03 -0.08 -0.07 -0.03 -0.07 7 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 -0.23 -0.15 0.01 -0.03 -0.01 0.00 0.06 0.03 0.00 9 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.23 -0.15 -0.01 -0.03 0.01 0.00 -0.06 0.03 0.00 11 6 0.02 0.00 -0.01 0.06 -0.01 -0.02 -0.07 0.00 0.02 12 1 -0.03 0.23 -0.06 -0.46 -0.03 -0.18 0.45 0.04 0.18 13 1 -0.01 0.31 -0.03 -0.26 0.04 0.42 0.25 -0.04 -0.40 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 -- 1283.5664 1289.0139 1293.2726 Red. masses -- 2.0737 1.1008 1.2390 Frc consts -- 2.0129 1.0776 1.2209 IR Inten -- 0.0404 19.3844 8.7748 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.08 0.00 -0.03 -0.04 -0.04 0.00 0.08 0.03 2 1 -0.33 0.24 -0.05 0.27 0.41 -0.01 -0.17 -0.48 0.02 3 1 -0.09 0.10 0.11 0.04 0.10 0.48 0.11 -0.15 -0.41 4 6 -0.17 -0.08 0.00 0.03 -0.04 0.04 0.00 -0.08 0.03 5 1 0.33 0.24 0.05 -0.27 0.41 0.01 -0.17 0.48 0.02 6 1 0.09 0.10 -0.11 -0.04 0.10 -0.48 0.11 0.15 -0.41 7 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.01 0.02 0.00 8 1 -0.38 -0.26 0.03 0.02 0.02 0.00 -0.01 0.00 0.00 9 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 10 1 0.38 -0.26 -0.03 -0.02 0.02 0.00 -0.01 0.00 0.00 11 6 0.03 0.10 0.00 0.01 -0.01 0.00 -0.01 0.04 0.00 12 1 0.07 -0.04 0.04 -0.07 -0.02 -0.02 0.06 -0.10 0.04 13 1 0.10 0.09 -0.12 -0.04 -0.02 0.07 0.03 -0.10 -0.04 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 -0.04 28 29 30 A A A Frequencies -- 1308.1981 1323.8384 1344.8500 Red. masses -- 1.8262 1.2997 1.7431 Frc consts -- 1.8414 1.3420 1.8575 IR Inten -- 11.6215 4.0108 25.1721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 -0.03 0.05 -0.03 0.01 0.08 0.01 0.01 2 1 0.37 0.07 0.00 -0.21 0.11 -0.01 -0.16 0.12 -0.02 3 1 0.28 -0.04 0.34 -0.27 0.15 -0.04 -0.24 0.19 0.06 4 6 -0.08 -0.08 -0.03 0.05 0.03 0.01 -0.08 0.01 -0.01 5 1 0.37 -0.07 0.00 -0.21 -0.11 -0.01 0.16 0.12 0.02 6 1 0.28 0.04 0.35 -0.27 -0.15 -0.04 0.24 0.19 -0.06 7 6 0.01 0.06 0.00 -0.05 -0.04 0.01 0.00 0.05 0.00 8 1 0.05 0.06 -0.01 0.35 0.22 -0.03 0.21 0.17 -0.02 9 6 0.01 -0.06 0.00 -0.05 0.04 0.01 0.00 0.05 0.00 10 1 0.05 -0.06 -0.01 0.35 -0.22 -0.03 -0.21 0.17 0.02 11 6 0.02 0.14 -0.01 0.01 0.07 -0.02 0.02 -0.15 0.02 12 1 -0.05 -0.26 0.02 0.00 -0.24 0.03 0.02 0.31 -0.03 13 1 0.01 -0.21 0.05 -0.01 -0.32 0.06 0.03 0.39 -0.09 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 0.03 -0.02 0.31 0.03 16 1 0.01 0.21 0.05 0.00 0.32 0.06 -0.03 0.39 0.09 31 32 33 A A A Frequencies -- 1354.3660 1801.1196 2663.6979 Red. masses -- 2.0044 9.2582 1.0776 Frc consts -- 2.1662 17.6955 4.5049 IR Inten -- 1.0875 0.6453 1.3202 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.00 0.00 0.00 0.00 0.01 0.02 -0.03 2 1 -0.18 0.11 -0.01 -0.01 0.00 0.00 -0.02 0.02 0.37 3 1 -0.31 0.18 0.00 -0.03 0.02 0.01 -0.14 -0.23 0.06 4 6 0.06 0.04 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 5 1 -0.18 -0.11 -0.01 0.01 0.00 0.00 0.02 0.02 -0.36 6 1 -0.31 -0.18 0.00 0.03 0.02 -0.01 0.14 -0.23 -0.06 7 6 0.09 0.14 -0.01 0.60 0.07 -0.04 0.00 0.00 0.00 8 1 -0.45 -0.24 0.03 0.10 -0.23 0.00 0.01 -0.01 0.00 9 6 0.09 -0.14 -0.01 -0.60 0.07 0.04 0.00 0.00 0.00 10 1 -0.45 0.24 0.03 -0.10 -0.23 0.00 -0.01 -0.01 0.00 11 6 -0.07 0.09 0.00 0.06 -0.03 0.00 -0.01 -0.01 -0.04 12 1 -0.03 -0.07 0.01 0.04 -0.11 0.07 -0.15 0.05 0.37 13 1 -0.05 -0.13 0.05 0.02 -0.19 -0.06 0.29 0.03 0.18 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 0.16 0.05 -0.38 16 1 -0.05 0.13 0.05 -0.03 -0.19 0.06 -0.29 0.03 -0.18 34 35 36 A A A Frequencies -- 2665.6283 2678.0303 2686.5487 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5225 4.5901 4.6340 IR Inten -- 26.4541 10.3628 77.7703 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.01 -0.02 0.04 -0.02 -0.03 0.04 2 1 -0.01 0.01 0.23 0.02 -0.03 -0.39 0.02 -0.03 -0.39 3 1 -0.10 -0.17 0.04 0.18 0.30 -0.08 0.25 0.42 -0.11 4 6 0.01 -0.01 -0.02 0.01 -0.02 -0.04 -0.02 0.03 0.04 5 1 -0.01 -0.01 0.24 -0.02 -0.03 0.39 0.02 0.03 -0.39 6 1 -0.10 0.17 0.04 -0.18 0.30 0.08 0.25 -0.42 -0.11 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 11 6 0.01 0.01 0.05 -0.01 -0.01 -0.04 0.01 0.01 0.02 12 1 0.18 -0.06 -0.44 -0.12 0.04 0.29 0.08 -0.02 -0.17 13 1 -0.35 -0.03 -0.22 0.28 0.03 0.18 -0.21 -0.02 -0.13 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 -0.17 16 1 -0.35 0.03 -0.21 -0.28 0.03 -0.17 -0.21 0.02 -0.13 37 38 39 A A A Frequencies -- 2738.6982 2740.1391 2743.7052 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6288 4.6407 4.6335 IR Inten -- 57.4963 2.5678 25.2750 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.03 0.02 2 1 0.00 0.00 -0.04 0.00 0.00 0.01 0.04 0.00 -0.45 3 1 -0.05 -0.09 0.03 -0.02 -0.03 0.01 -0.26 -0.44 0.14 4 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 -0.02 5 1 0.00 0.00 -0.05 0.00 0.00 -0.01 -0.04 0.00 0.46 6 1 -0.05 0.09 0.03 0.02 -0.04 -0.01 0.27 -0.44 -0.15 7 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.04 -0.06 0.00 0.06 -0.09 0.00 0.01 -0.03 0.00 9 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.04 0.06 0.00 -0.06 -0.09 0.00 -0.01 -0.02 0.00 11 6 0.04 0.00 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 12 1 -0.15 0.06 0.43 0.15 -0.06 -0.45 -0.02 0.00 0.04 13 1 -0.41 -0.05 -0.29 0.42 0.05 0.30 0.00 0.00 0.00 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 0.45 -0.15 -0.06 0.44 0.01 0.00 -0.04 16 1 -0.42 0.05 -0.30 -0.41 0.05 -0.29 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 2745.7849 2747.7276 2759.5507 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7372 4.6931 4.8325 IR Inten -- 83.6306 25.5276 48.8993 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.03 -0.03 0.00 0.00 0.00 2 1 0.01 0.00 -0.16 -0.04 0.01 0.51 0.00 0.00 -0.02 3 1 -0.07 -0.11 0.04 0.21 0.35 -0.12 -0.01 -0.02 0.01 4 6 0.01 -0.01 0.01 -0.02 0.02 -0.03 0.00 0.00 0.00 5 1 0.01 0.00 -0.16 -0.04 -0.01 0.51 0.00 0.00 0.02 6 1 -0.07 0.11 0.04 0.21 -0.35 -0.12 0.01 -0.02 -0.01 7 6 0.03 -0.04 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 8 1 -0.36 0.57 0.03 -0.11 0.17 0.01 -0.37 0.59 0.03 9 6 0.03 0.04 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 10 1 -0.36 -0.57 0.03 -0.10 -0.17 0.01 0.37 0.59 -0.03 11 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 12 1 0.00 0.00 0.00 -0.04 0.01 0.10 0.02 -0.01 -0.06 13 1 -0.04 0.00 -0.03 -0.05 0.00 -0.04 0.08 0.01 0.05 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 383.05803 397.40944 709.18715 X 1.00000 -0.00016 -0.00247 Y 0.00016 1.00000 0.00000 Z 0.00247 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22611 0.21795 0.12213 Rotational constants (GHZ): 4.71140 4.54126 2.54480 Zero-point vibrational energy 356542.7 (Joules/Mol) 85.21576 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.57 350.51 493.92 675.46 690.76 (Kelvin) 967.18 1099.19 1159.89 1321.56 1336.91 1355.98 1382.29 1431.71 1478.95 1541.92 1595.45 1614.71 1663.47 1681.61 1704.19 1716.93 1763.97 1824.59 1826.84 1846.76 1854.60 1860.73 1882.20 1904.71 1934.94 1948.63 2591.41 3832.46 3835.24 3853.08 3865.34 3940.37 3942.44 3947.57 3950.57 3953.36 3970.37 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141496 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106833 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135311 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100647 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.943 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.013 15.944 9.631 Vibration 1 0.609 1.933 3.113 Vibration 2 0.659 1.773 1.776 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 0.725339D-49 -49.139459 -113.147785 Total V=0 0.210888D+14 13.324052 30.679764 Vib (Bot) 0.210992D-61 -61.675734 -142.013627 Vib (Bot) 1 0.171408D+01 0.234030 0.538875 Vib (Bot) 2 0.803526D+00 -0.095000 -0.218745 Vib (Bot) 3 0.539760D+00 -0.267799 -0.616631 Vib (Bot) 4 0.359447D+00 -0.444365 -1.023189 Vib (Bot) 5 0.348322D+00 -0.458019 -1.054629 Vib (V=0) 0.613447D+01 0.787777 1.813923 Vib (V=0) 1 0.228551D+01 0.358984 0.826591 Vib (V=0) 2 0.144639D+01 0.160286 0.369071 Vib (V=0) 3 0.123576D+01 0.091934 0.211685 Vib (V=0) 4 0.111579D+01 0.047584 0.109566 Vib (V=0) 5 0.110937D+01 0.045075 0.103789 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117619D+06 5.070478 11.675208 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008526 -0.000010781 -0.000006218 2 1 -0.000001721 -0.000005688 0.000003635 3 1 -0.000004893 0.000000216 0.000001695 4 6 -0.000026467 -0.000012810 -0.000007122 5 1 -0.000001536 -0.000001884 0.000002594 6 1 0.000011301 0.000008603 0.000002635 7 6 0.000016000 -0.000001299 0.000007221 8 1 -0.000009741 0.000002010 -0.000006237 9 6 -0.000000262 -0.000004557 0.000002659 10 1 0.000008381 0.000006163 0.000003610 11 6 0.000003378 0.000007562 0.000003344 12 1 -0.000009356 -0.000002484 -0.000014457 13 1 -0.000000040 -0.000000273 0.000005128 14 6 0.000018644 0.000017771 -0.000005010 15 1 0.000005335 -0.000000921 0.000009209 16 1 -0.000000498 -0.000001629 -0.000002685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026467 RMS 0.000008239 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026991 RMS 0.000005233 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 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03062 0.03093 0.03286 0.03378 Eigenvalues --- 0.03419 0.03961 0.04497 0.05969 0.06623 Eigenvalues --- 0.06832 0.07625 0.07642 0.07832 0.09214 Eigenvalues --- 0.09507 0.10804 0.10837 0.14155 0.15161 Eigenvalues --- 0.15895 0.24480 0.24781 0.25344 0.25397 Eigenvalues --- 0.25457 0.25485 0.25958 0.27120 0.27345 Eigenvalues --- 0.27977 0.32129 0.36333 0.36528 0.38200 Eigenvalues --- 0.43748 0.71697 Angle between quadratic step and forces= 70.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014011 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09203 0.00000 0.00000 -0.00001 -0.00001 2.09202 R2 2.08764 0.00000 0.00000 0.00001 0.00001 2.08765 R3 2.90000 0.00000 0.00000 0.00000 0.00000 2.90000 R4 2.90474 0.00003 0.00000 0.00007 0.00007 2.90481 R5 2.09201 0.00000 0.00000 0.00001 0.00001 2.09202 R6 2.08771 -0.00001 0.00000 -0.00006 -0.00006 2.08765 R7 2.90478 0.00000 0.00000 0.00002 0.00002 2.90481 R8 2.05701 -0.00001 0.00000 -0.00003 -0.00003 2.05698 R9 2.52649 0.00000 0.00000 0.00000 0.00000 2.52649 R10 2.83617 0.00000 0.00000 0.00001 0.00001 2.83618 R11 2.05697 0.00000 0.00000 0.00001 0.00001 2.05698 R12 2.83617 0.00001 0.00000 0.00001 0.00001 2.83618 R13 2.09845 0.00002 0.00000 0.00006 0.00006 2.09851 R14 2.09358 0.00000 0.00000 0.00001 0.00001 2.09358 R15 2.09848 0.00001 0.00000 0.00003 0.00003 2.09851 R16 2.09359 0.00000 0.00000 -0.00001 -0.00001 2.09358 A1 1.85598 0.00000 0.00000 0.00002 0.00002 1.85599 A2 1.91309 0.00000 0.00000 -0.00007 -0.00007 1.91302 A3 1.91182 0.00000 0.00000 0.00001 0.00001 1.91183 A4 1.92467 0.00000 0.00000 -0.00002 -0.00002 1.92465 A5 1.92149 0.00000 0.00000 -0.00001 -0.00001 1.92148 A6 1.93514 0.00000 0.00000 0.00007 0.00007 1.93521 A7 1.91298 0.00000 0.00000 0.00004 0.00004 1.91302 A8 1.92465 0.00000 0.00000 0.00000 0.00000 1.92465 A9 1.93526 -0.00001 0.00000 -0.00005 -0.00005 1.93521 A10 1.85600 0.00000 0.00000 -0.00001 -0.00001 1.85599 A11 1.91183 0.00000 0.00000 0.00001 0.00001 1.91183 A12 1.92146 0.00001 0.00000 0.00002 0.00002 1.92148 A13 2.12333 0.00001 0.00000 0.00007 0.00007 2.12340 A14 2.00589 -0.00001 0.00000 -0.00006 -0.00006 2.00583 A15 2.15385 0.00000 0.00000 -0.00001 -0.00001 2.15385 A16 2.12347 -0.00001 0.00000 -0.00007 -0.00007 2.12340 A17 2.15386 0.00000 0.00000 -0.00002 -0.00002 2.15385 A18 2.00573 0.00001 0.00000 0.00009 0.00009 2.00583 A19 1.96369 0.00001 0.00000 0.00004 0.00004 1.96373 A20 1.91694 -0.00001 0.00000 -0.00010 -0.00010 1.91684 A21 1.91462 0.00000 0.00000 -0.00002 -0.00002 1.91460 A22 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A23 1.92052 0.00000 0.00000 0.00001 0.00001 1.92053 A24 1.84894 0.00000 0.00000 0.00006 0.00006 1.84901 A25 1.96370 0.00000 0.00000 0.00004 0.00004 1.96373 A26 1.91684 0.00000 0.00000 0.00000 0.00000 1.91684 A27 1.91464 0.00000 0.00000 -0.00004 -0.00004 1.91460 A28 1.89563 0.00000 0.00000 -0.00010 -0.00010 1.89553 A29 1.92051 0.00000 0.00000 0.00002 0.00002 1.92053 A30 1.84893 0.00000 0.00000 0.00008 0.00008 1.84901 D1 -3.09289 0.00000 0.00000 0.00014 0.00014 -3.09275 D2 -1.05536 0.00000 0.00000 0.00015 0.00015 -1.05520 D3 1.07744 0.00000 0.00000 0.00014 0.00014 1.07759 D4 -1.05531 0.00000 0.00000 0.00011 0.00011 -1.05520 D5 0.98222 0.00000 0.00000 0.00012 0.00012 0.98235 D6 3.11502 0.00000 0.00000 0.00011 0.00011 3.11513 D7 1.07746 0.00000 0.00000 0.00013 0.00013 1.07759 D8 3.11499 0.00000 0.00000 0.00014 0.00014 3.11513 D9 -1.03539 0.00000 0.00000 0.00013 0.00013 -1.03526 D10 -1.34175 0.00000 0.00000 -0.00012 -0.00012 -1.34187 D11 2.82768 0.00001 0.00000 -0.00002 -0.00002 2.82766 D12 0.80228 0.00000 0.00000 -0.00010 -0.00010 0.80218 D13 2.90646 0.00000 0.00000 -0.00014 -0.00014 2.90631 D14 0.79270 0.00000 0.00000 -0.00004 -0.00004 0.79266 D15 -1.23271 0.00000 0.00000 -0.00011 -0.00011 -1.23282 D16 0.77184 0.00000 0.00000 -0.00016 -0.00016 0.77168 D17 -1.34192 0.00000 0.00000 -0.00006 -0.00006 -1.34198 D18 2.91586 0.00000 0.00000 -0.00013 -0.00013 2.91573 D19 0.77157 0.00000 0.00000 0.00011 0.00011 0.77168 D20 -1.34212 0.00000 0.00000 0.00014 0.00014 -1.34198 D21 2.91560 0.00000 0.00000 0.00013 0.00013 2.91573 D22 -1.34196 0.00000 0.00000 0.00009 0.00009 -1.34187 D23 2.82753 0.00000 0.00000 0.00012 0.00012 2.82766 D24 0.80207 0.00000 0.00000 0.00011 0.00011 0.80218 D25 2.90623 0.00000 0.00000 0.00008 0.00008 2.90631 D26 0.79254 0.00000 0.00000 0.00012 0.00012 0.79266 D27 -1.23293 0.00000 0.00000 0.00011 0.00011 -1.23282 D28 -0.00871 0.00000 0.00000 0.00025 0.00025 -0.00846 D29 -3.13324 0.00001 0.00000 0.00027 0.00027 -3.13297 D30 -3.13318 0.00000 0.00000 0.00021 0.00021 -3.13297 D31 0.02547 0.00000 0.00000 0.00023 0.00023 0.02570 D32 2.87971 0.00000 0.00000 -0.00001 -0.00001 2.87970 D33 -1.27763 0.00000 0.00000 -0.00005 -0.00005 -1.27768 D34 0.73899 0.00000 0.00000 -0.00001 -0.00001 0.73898 D35 -0.27795 0.00000 0.00000 0.00003 0.00003 -0.27793 D36 1.84789 0.00000 0.00000 -0.00002 -0.00002 1.84788 D37 -2.41868 0.00000 0.00000 0.00003 0.00003 -2.41865 D38 -0.27763 0.00000 0.00000 -0.00030 -0.00030 -0.27793 D39 1.84827 -0.00001 0.00000 -0.00040 -0.00040 1.84788 D40 -2.41833 0.00000 0.00000 -0.00031 -0.00031 -2.41865 D41 2.87998 0.00000 0.00000 -0.00028 -0.00028 2.87970 D42 -1.27730 0.00000 0.00000 -0.00038 -0.00038 -1.27768 D43 0.73928 0.00000 0.00000 -0.00030 -0.00030 0.73898 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000717 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-9.654232D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1071 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1047 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5346 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5371 -DE/DX = 0.0 ! ! R5 R(4,5) 1.107 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1048 -DE/DX = 0.0 ! ! R7 R(4,11) 1.5371 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0885 -DE/DX = 0.0 ! ! R9 R(7,9) 1.337 -DE/DX = 0.0 ! ! R10 R(7,14) 1.5008 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0885 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5008 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1105 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1079 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1105 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1079 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.3397 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6119 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.5394 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2753 -DE/DX = 0.0 ! ! A5 A(3,1,14) 110.0932 -DE/DX = 0.0 ! ! A6 A(4,1,14) 110.8753 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.6057 -DE/DX = 0.0 ! ! A8 A(1,4,6) 110.2742 -DE/DX = 0.0 ! ! A9 A(1,4,11) 110.8823 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.3412 -DE/DX = 0.0 ! ! A11 A(5,4,11) 109.5397 -DE/DX = 0.0 ! ! A12 A(6,4,11) 110.0914 -DE/DX = 0.0 ! ! A13 A(8,7,9) 121.6577 -DE/DX = 0.0 ! ! A14 A(8,7,14) 114.929 -DE/DX = 0.0 ! ! A15 A(9,7,14) 123.4067 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.666 -DE/DX = 0.0 ! ! A17 A(7,9,11) 123.4073 -DE/DX = 0.0 ! ! A18 A(10,9,11) 114.9202 -DE/DX = 0.0 ! ! A19 A(4,11,9) 112.5112 -DE/DX = 0.0 ! ! A20 A(4,11,12) 109.8326 -DE/DX = 0.0 ! ! A21 A(4,11,13) 109.6995 -DE/DX = 0.0 ! ! A22 A(9,11,12) 108.6057 -DE/DX = 0.0 ! ! A23 A(9,11,13) 110.0379 -DE/DX = 0.0 ! ! A24 A(12,11,13) 105.9367 -DE/DX = 0.0 ! ! A25 A(1,14,7) 112.5116 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.8268 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.7006 -DE/DX = 0.0 ! ! A28 A(7,14,15) 108.6115 -DE/DX = 0.0 ! ! A29 A(7,14,16) 110.037 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9359 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.2096 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -60.4674 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) 61.733 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -60.4649 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 56.2773 -DE/DX = 0.0 ! ! D6 D(3,1,4,11) 178.4778 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 61.7337 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) 178.476 -DE/DX = 0.0 ! ! D9 D(14,1,4,11) -59.3236 -DE/DX = 0.0 ! ! D10 D(2,1,14,7) -76.8764 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) 162.0141 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) 45.967 -DE/DX = 0.0 ! ! D13 D(3,1,14,7) 166.5277 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) 45.4182 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) -70.6288 -DE/DX = 0.0 ! ! D16 D(4,1,14,7) 44.223 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) -76.8865 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) 167.0665 -DE/DX = 0.0 ! ! D19 D(1,4,11,9) 44.2078 -DE/DX = 0.0 ! ! D20 D(1,4,11,12) -76.8979 -DE/DX = 0.0 ! ! D21 D(1,4,11,13) 167.0515 -DE/DX = 0.0 ! ! D22 D(5,4,11,9) -76.8885 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) 162.0057 -DE/DX = 0.0 ! ! D24 D(5,4,11,13) 45.9551 -DE/DX = 0.0 ! ! D25 D(6,4,11,9) 166.5147 -DE/DX = 0.0 ! ! D26 D(6,4,11,12) 45.409 -DE/DX = 0.0 ! ! D27 D(6,4,11,13) -70.6417 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) -0.4992 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) -179.5215 -DE/DX = 0.0 ! ! D30 D(14,7,9,10) -179.5183 -DE/DX = 0.0 ! ! D31 D(14,7,9,11) 1.4595 -DE/DX = 0.0 ! ! D32 D(8,7,14,1) 164.9952 -DE/DX = 0.0 ! ! D33 D(8,7,14,15) -73.2027 -DE/DX = 0.0 ! ! D34 D(8,7,14,16) 42.3408 -DE/DX = 0.0 ! ! D35 D(9,7,14,1) -15.9256 -DE/DX = 0.0 ! ! D36 D(9,7,14,15) 105.8765 -DE/DX = 0.0 ! ! D37 D(9,7,14,16) -138.58 -DE/DX = 0.0 ! ! D38 D(7,9,11,4) -15.9068 -DE/DX = 0.0 ! ! D39 D(7,9,11,12) 105.8982 -DE/DX = 0.0 ! ! D40 D(7,9,11,13) -138.5602 -DE/DX = 0.0 ! ! D41 D(10,9,11,4) 165.0109 -DE/DX = 0.0 ! ! D42 D(10,9,11,12) -73.1842 -DE/DX = 0.0 ! ! 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FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 12:47:33 2017.