Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6480. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\TSLAB\exercise\1\product.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine gfprint pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.09202 -1.40839 0.32666 H -0.10675 -2.47435 0.03158 H -0.17875 -1.39527 1.43444 C -1.2595 -0.66731 -0.25685 H -2.07036 -1.26375 -0.65959 C -1.25778 0.67053 -0.25687 H -2.0671 1.26904 -0.65962 C -0.08842 1.40863 0.32667 H -0.1753 1.39582 1.43445 H -0.10038 2.4746 0.03151 C 1.11108 0.42725 -1.05047 H 1.67054 0.20535 -1.98035 H 1.59789 1.31552 -0.60721 C 1.24671 -0.77205 -0.09252 H 1.79943 -0.4644 0.8143 H 1.86859 -1.54847 -0.57972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1062 estimate D2E/DX2 ! ! R2 R(1,3) 1.1112 estimate D2E/DX2 ! ! R3 R(1,4) 1.5009 estimate D2E/DX2 ! ! R4 R(1,14) 1.5404 estimate D2E/DX2 ! ! R5 R(4,5) 1.0842 estimate D2E/DX2 ! ! R6 R(4,6) 1.3378 estimate D2E/DX2 ! ! R7 R(6,7) 1.0842 estimate D2E/DX2 ! ! R8 R(6,8) 1.5009 estimate D2E/DX2 ! ! R9 R(8,9) 1.1112 estimate D2E/DX2 ! ! R10 R(8,10) 1.1062 estimate D2E/DX2 ! ! R11 R(8,11) 2.0733 estimate D2E/DX2 ! ! R12 R(11,12) 1.1077 estimate D2E/DX2 ! ! R13 R(11,13) 1.1057 estimate D2E/DX2 ! ! R14 R(11,14) 1.5409 estimate D2E/DX2 ! ! R15 R(14,15) 1.1057 estimate D2E/DX2 ! ! R16 R(14,16) 1.1077 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.038 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.2077 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.6981 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.725 estimate D2E/DX2 ! ! A5 A(3,1,14) 109.5255 estimate D2E/DX2 ! ! A6 A(4,1,14) 111.4846 estimate D2E/DX2 ! ! A7 A(1,4,5) 117.0359 estimate D2E/DX2 ! ! A8 A(1,4,6) 119.5219 estimate D2E/DX2 ! ! A9 A(5,4,6) 123.4421 estimate D2E/DX2 ! ! A10 A(4,6,7) 123.4418 estimate D2E/DX2 ! ! A11 A(4,6,8) 119.5229 estimate D2E/DX2 ! ! A12 A(7,6,8) 117.0353 estimate D2E/DX2 ! ! A13 A(6,8,9) 108.7235 estimate D2E/DX2 ! ! A14 A(6,8,10) 111.2071 estimate D2E/DX2 ! ! A15 A(6,8,11) 87.692 estimate D2E/DX2 ! ! A16 A(9,8,10) 106.0376 estimate D2E/DX2 ! ! A17 A(9,8,11) 134.5824 estimate D2E/DX2 ! ! A18 A(10,8,11) 106.5688 estimate D2E/DX2 ! ! A19 A(8,11,12) 160.8519 estimate D2E/DX2 ! ! A20 A(8,11,13) 66.9309 estimate D2E/DX2 ! ! A21 A(8,11,14) 90.3662 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.9691 estimate D2E/DX2 ! ! A23 A(12,11,14) 108.7549 estimate D2E/DX2 ! ! A24 A(13,11,14) 109.7129 estimate D2E/DX2 ! ! A25 A(1,14,11) 114.4691 estimate D2E/DX2 ! ! A26 A(1,14,15) 109.0391 estimate D2E/DX2 ! ! A27 A(1,14,16) 108.5459 estimate D2E/DX2 ! ! A28 A(11,14,15) 109.7131 estimate D2E/DX2 ! ! A29 A(11,14,16) 108.7554 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9693 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 14.5866 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -165.5092 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -101.8006 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 78.1036 estimate D2E/DX2 ! ! D5 D(14,1,4,5) 137.3572 estimate D2E/DX2 ! ! D6 D(14,1,4,6) -42.7386 estimate D2E/DX2 ! ! D7 D(2,1,14,11) 121.161 estimate D2E/DX2 ! ! D8 D(2,1,14,15) -115.5348 estimate D2E/DX2 ! ! D9 D(2,1,14,16) -0.5259 estimate D2E/DX2 ! ! D10 D(3,1,14,11) -122.8429 estimate D2E/DX2 ! ! D11 D(3,1,14,15) 0.4613 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 115.4702 estimate D2E/DX2 ! ! D13 D(4,1,14,11) -2.47 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 120.8342 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -124.1569 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -179.8978 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -0.0023 estimate D2E/DX2 ! ! D18 D(5,4,6,7) -0.0001 estimate D2E/DX2 ! ! D19 D(5,4,6,8) 179.8954 estimate D2E/DX2 ! ! D20 D(4,6,8,9) -78.1082 estimate D2E/DX2 ! ! D21 D(4,6,8,10) 165.5062 estimate D2E/DX2 ! ! D22 D(4,6,8,11) 58.619 estimate D2E/DX2 ! ! D23 D(7,6,8,9) 101.7938 estimate D2E/DX2 ! ! D24 D(7,6,8,10) -14.5917 estimate D2E/DX2 ! ! D25 D(7,6,8,11) -121.479 estimate D2E/DX2 ! ! D26 D(6,8,11,12) 91.1613 estimate D2E/DX2 ! ! D27 D(6,8,11,13) 162.8043 estimate D2E/DX2 ! ! D28 D(6,8,11,14) -85.8552 estimate D2E/DX2 ! ! D29 D(9,8,11,12) -154.5498 estimate D2E/DX2 ! ! D30 D(9,8,11,13) -82.9069 estimate D2E/DX2 ! ! D31 D(9,8,11,14) 28.4337 estimate D2E/DX2 ! ! D32 D(10,8,11,12) -20.2909 estimate D2E/DX2 ! ! D33 D(10,8,11,13) 51.352 estimate D2E/DX2 ! ! D34 D(10,8,11,14) 162.6926 estimate D2E/DX2 ! ! D35 D(8,11,14,1) 57.3769 estimate D2E/DX2 ! ! D36 D(8,11,14,15) -65.564 estimate D2E/DX2 ! ! D37 D(8,11,14,16) 178.949 estimate D2E/DX2 ! ! D38 D(12,11,14,1) -121.59 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 115.4691 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -0.0179 estimate D2E/DX2 ! ! D41 D(13,11,14,1) 122.9236 estimate D2E/DX2 ! ! D42 D(13,11,14,15) -0.0174 estimate D2E/DX2 ! ! D43 D(13,11,14,16) -115.5043 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 -0.092021 -1.408388 0.326664 2 1 0 -0.106746 -2.474352 0.031581 3 1 0 -0.178748 -1.395265 1.434443 4 6 0 -1.259504 -0.667310 -0.256852 5 1 0 -2.070359 -1.263748 -0.659589 6 6 0 -1.257779 0.670526 -0.256868 7 1 0 -2.067096 1.269040 -0.659622 8 6 0 -0.088423 1.408626 0.326673 9 1 0 -0.175297 1.395818 1.434446 10 1 0 -0.100384 2.474602 0.031507 11 6 0 1.111084 0.427253 -1.050465 12 1 0 1.670545 0.205349 -1.980351 13 1 0 1.597887 1.315524 -0.607212 14 6 0 1.246706 -0.772053 -0.092519 15 1 0 1.799430 -0.464402 0.814301 16 1 0 1.868587 -1.548470 -0.579722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106151 0.000000 3 H 1.111246 1.771337 0.000000 4 C 1.500901 2.162740 2.135048 0.000000 5 H 2.215274 2.408123 2.824971 1.084168 0.000000 6 C 2.453851 3.361300 2.879641 1.337837 2.136325 7 H 3.470202 4.281789 3.879367 2.136324 2.532790 8 C 2.817016 3.894218 3.016143 2.453863 3.470211 9 H 3.016237 4.117153 2.791085 2.879669 3.879373 10 H 3.894201 4.948958 4.117067 3.361298 4.281784 11 C 2.591047 3.327649 3.340660 2.729025 3.624065 12 H 3.321611 3.793077 4.200317 3.509582 4.230487 13 H 3.338804 4.204402 3.830557 3.495579 4.484576 14 C 1.540398 2.178315 2.179891 2.513775 3.400919 15 H 2.169443 2.878551 2.272503 3.247401 4.217413 16 H 2.164519 2.265589 2.876094 3.265830 3.950031 6 7 8 9 10 6 C 0.000000 7 H 1.084170 0.000000 8 C 1.500901 2.215267 0.000000 9 H 2.135031 2.824907 1.111248 0.000000 10 H 2.162733 2.408110 1.106151 1.771334 0.000000 11 C 2.510078 3.310920 2.073263 2.961027 2.613419 12 H 3.429557 4.104354 3.140732 4.060195 3.511875 13 H 2.948490 3.665653 1.929884 2.705365 2.153032 14 C 2.894908 3.933059 2.591072 3.008883 3.517215 15 H 3.432490 4.486345 2.703702 2.782902 3.586057 16 H 3.847381 4.840904 3.660035 4.111346 4.520570 11 12 13 14 15 11 C 0.000000 12 H 1.107666 0.000000 13 H 1.105657 1.767279 0.000000 14 C 1.540905 2.167686 2.178581 0.000000 15 H 2.178583 2.876675 2.286801 1.105656 0.000000 16 H 2.167692 2.253189 2.876890 1.107667 1.767282 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 -0.895006 1.077627 0.320490 2 1 0 -1.666946 1.764305 -0.074671 3 1 0 -0.784595 1.327108 1.397725 4 6 0 0.424316 1.293519 -0.361773 5 1 0 0.536905 2.203549 -0.940211 6 6 0 1.390939 0.377679 -0.232602 7 1 0 2.366915 0.469684 -0.695667 8 6 0 1.140389 -0.850779 0.592516 9 1 0 1.232142 -0.583467 1.667225 10 1 0 1.908821 -1.623580 0.403146 11 6 0 -0.447636 -1.273849 -0.671450 12 1 0 -1.028386 -1.683548 -1.521038 13 1 0 -0.124198 -2.146823 -0.074975 14 6 0 -1.373169 -0.379518 0.175869 15 1 0 -1.497998 -0.819740 1.182396 16 1 0 -2.381662 -0.375553 -0.282226 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5791070 4.1106997 2.7147575 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.691316639058 2.036419722929 0.605637465083 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 -3.150071146006 3.334053897136 -0.141108041010 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 -1.482670172393 2.507871083836 2.641317777954 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 0.801841720524 2.444396151916 -0.683652649717 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 1.014603724408 4.164103369780 -1.776742211572 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 C6 Shell 6 SP 6 bf 12 - 15 2.628494548197 0.713709558450 -0.439553677852 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 4.472822017814 0.887574329962 -1.314620445487 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.155021988166 -1.607739863284 1.119693756068 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.328410328330 -1.102593184611 3.150597957906 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 3.607149337359 -3.068121493718 0.761835440558 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 -0.845908994726 -2.407226449196 -1.268856995159 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 -1.943367978680 -3.181445280500 -2.874345169828 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 -0.234699586272 -4.056906982939 -0.141682953261 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 -2.594912915246 -0.717185599963 0.332344252545 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 -2.830805509266 -1.549084847733 2.234405327549 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 -4.500689262437 -0.709692016320 -0.533330588609 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 145.2393135465 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=895124. 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) = 0.173051655250 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 1.0083 ********************************************************************** 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 -- -1.05529 -0.94334 -0.90623 -0.80302 -0.73273 Alpha occ. eigenvalues -- -0.63623 -0.60972 -0.56714 -0.53414 -0.48851 Alpha occ. eigenvalues -- -0.47898 -0.47349 -0.43901 -0.42942 -0.40769 Alpha occ. eigenvalues -- -0.35862 -0.29894 Alpha virt. eigenvalues -- 0.00846 0.06150 0.16027 0.16379 0.17230 Alpha virt. eigenvalues -- 0.18979 0.20115 0.20829 0.21880 0.22411 Alpha virt. eigenvalues -- 0.23103 0.23425 0.23818 0.23882 0.24251 Alpha virt. eigenvalues -- 0.24475 0.24762 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05529 -0.94334 -0.90623 -0.80302 -0.73273 1 1 C 1S 0.41307 -0.22555 -0.37831 0.29760 -0.15527 2 1PX 0.06406 0.13484 -0.06029 -0.10389 -0.15323 3 1PY -0.07296 0.09099 -0.10594 0.03059 -0.22807 4 1PZ -0.03336 -0.01864 0.02565 0.09432 0.05072 5 2 H 1S 0.15352 -0.11848 -0.18841 0.16613 -0.10118 6 3 H 1S 0.17046 -0.09313 -0.17003 0.18611 -0.07949 7 4 C 1S 0.40581 0.26030 -0.34814 -0.27411 -0.14756 8 1PX -0.01616 0.19730 0.09879 -0.19181 0.22453 9 1PY -0.11081 -0.08030 -0.06402 0.01021 -0.13531 10 1PZ 0.06112 -0.01094 -0.02694 0.10526 -0.03352 11 5 H 1S 0.13189 0.10027 -0.17629 -0.16313 -0.11435 12 6 C 1S 0.37203 0.47622 0.06753 -0.13382 0.27788 13 1PX -0.12224 -0.01965 0.08524 0.07533 0.11818 14 1PY 0.01853 0.02400 -0.20835 -0.25300 0.03558 15 1PZ 0.03281 0.01915 0.06692 0.15985 -0.04853 16 7 H 1S 0.11833 0.20932 0.04759 -0.07248 0.20582 17 8 C 1S 0.27121 0.27396 0.40088 0.41416 -0.11942 18 1PX -0.02407 0.09139 0.02914 0.12342 0.05447 19 1PY 0.08385 0.11045 -0.03239 -0.01765 0.14699 20 1PZ -0.05117 -0.04022 -0.02530 0.10193 -0.03105 21 9 H 1S 0.11572 0.11969 0.16935 0.25003 -0.05638 22 10 H 1S 0.09744 0.12271 0.21384 0.23647 -0.09703 23 11 C 1S 0.25288 -0.22314 0.38329 -0.33268 -0.35494 24 1PX -0.02518 0.13436 -0.01388 0.11243 -0.07953 25 1PY 0.06389 -0.02040 -0.05580 0.04792 0.18263 26 1PZ 0.07687 -0.04302 0.06690 0.03504 0.05851 27 12 H 1S 0.08956 -0.11691 0.16930 -0.21160 -0.21262 28 13 H 1S 0.12086 -0.08162 0.23864 -0.12880 -0.26421 29 14 C 1S 0.37575 -0.44601 0.13229 -0.04665 0.37440 30 1PX 0.07325 0.02585 0.02937 -0.02464 -0.18764 31 1PY 0.05066 -0.00309 -0.19931 0.19609 0.03849 32 1PZ -0.00971 0.00822 -0.04754 0.11756 0.11421 33 15 H 1S 0.15857 -0.19997 0.08123 0.00056 0.23253 34 16 H 1S 0.14443 -0.21832 0.05663 -0.03611 0.24274 6 7 8 9 10 O O O O O Eigenvalues -- -0.63623 -0.60972 -0.56714 -0.53414 -0.48851 1 1 C 1S 0.22608 -0.00572 0.00122 -0.01812 -0.01104 2 1PX -0.17931 -0.24479 0.00847 0.01366 0.33081 3 1PY 0.08938 0.20991 0.08286 0.13869 0.13870 4 1PZ 0.13776 -0.13218 0.39329 0.27217 0.00689 5 2 H 1S 0.19017 0.23217 -0.06608 -0.02230 -0.11703 6 3 H 1S 0.18999 -0.07046 0.27892 0.20826 0.04956 7 4 C 1S -0.29658 0.05082 0.00157 -0.01730 -0.00812 8 1PX 0.02288 0.02145 0.16831 0.18253 -0.32656 9 1PY -0.16729 0.35843 0.15787 0.01020 0.29611 10 1PZ 0.08988 -0.24111 -0.00828 0.17526 0.08531 11 5 H 1S -0.26585 0.30930 0.10433 -0.05835 0.12730 12 6 C 1S 0.28360 -0.00777 -0.00600 0.01894 0.01755 13 1PX 0.24755 0.33964 0.13524 -0.01185 0.35094 14 1PY -0.11605 0.02597 0.15127 0.20331 -0.26794 15 1PZ -0.07905 -0.15895 -0.08883 0.19167 0.12224 16 7 H 1S 0.29962 0.24309 0.11391 -0.04669 0.19633 17 8 C 1S -0.18859 0.05332 -0.05167 -0.00396 -0.03615 18 1PX 0.02550 0.22856 -0.06014 0.01176 0.04383 19 1PY 0.11944 -0.21122 -0.15919 0.22471 0.27600 20 1PZ -0.25823 0.03993 0.01958 0.43158 -0.03763 21 9 H 1S -0.23424 0.02290 -0.02709 0.33302 -0.00029 22 10 H 1S -0.10608 0.22764 0.02962 -0.17211 -0.14686 23 11 C 1S 0.17622 -0.02210 -0.01981 0.03079 0.01948 24 1PX 0.02942 -0.08212 0.15304 -0.23474 -0.20867 25 1PY -0.10140 -0.09366 -0.25206 -0.10779 0.22170 26 1PZ -0.14794 -0.12496 0.22511 -0.31579 0.08520 27 12 H 1S 0.17614 0.10035 -0.12764 0.29531 -0.02880 28 13 H 1S 0.07521 -0.00725 0.25229 -0.11363 -0.16179 29 14 C 1S -0.17010 0.02562 -0.02281 -0.05790 0.05267 30 1PX 0.05622 -0.28057 0.04027 -0.20731 0.19510 31 1PY 0.12775 -0.00910 -0.16497 -0.09077 -0.31434 32 1PZ -0.06647 -0.10779 0.46084 -0.02205 -0.02301 33 15 H 1S -0.16011 -0.03010 0.32629 0.00505 0.08860 34 16 H 1S -0.09250 0.21570 -0.17365 0.11701 -0.10317 11 12 13 14 15 O O O O O Eigenvalues -- -0.47898 -0.47349 -0.43901 -0.42942 -0.40769 1 1 C 1S 0.08098 -0.00497 0.01842 -0.06005 -0.00326 2 1PX 0.03440 0.35082 0.09860 -0.26905 -0.15817 3 1PY -0.37620 -0.08832 0.32732 0.07704 0.22480 4 1PZ 0.07358 0.22927 -0.00141 0.39159 -0.20248 5 2 H 1S -0.17675 -0.29817 0.11894 0.04517 0.26903 6 3 H 1S 0.03836 0.17324 0.07255 0.26754 -0.13773 7 4 C 1S -0.03324 0.09136 -0.02091 -0.04813 -0.00316 8 1PX 0.04186 -0.08808 0.03628 0.32615 0.01920 9 1PY -0.00651 -0.06243 -0.21003 0.17140 -0.20295 10 1PZ -0.07369 0.15774 0.24209 -0.21688 -0.06624 11 5 H 1S 0.00632 -0.06146 -0.26569 0.21826 -0.11745 12 6 C 1S -0.07134 -0.04263 0.01432 -0.02209 0.02132 13 1PX 0.22985 -0.05896 0.02747 -0.21052 -0.15265 14 1PY 0.23620 -0.02352 0.27528 -0.09128 0.03532 15 1PZ -0.23423 -0.00255 -0.08664 0.05203 -0.09790 16 7 H 1S 0.21352 -0.06452 0.07991 -0.20243 -0.06709 17 8 C 1S -0.03346 -0.01649 -0.04489 0.09106 -0.00508 18 1PX 0.04495 0.32142 0.02725 -0.03456 0.14449 19 1PY -0.25178 -0.27009 -0.27139 0.03449 -0.09076 20 1PZ 0.30637 -0.28782 0.10771 -0.20965 -0.00056 21 9 H 1S 0.16981 -0.26592 0.00695 -0.10583 -0.02357 22 10 H 1S 0.10491 0.35277 0.13478 0.03982 0.13394 23 11 C 1S 0.07023 -0.05308 -0.02578 0.08171 0.00816 24 1PX -0.11450 -0.08238 -0.13477 -0.06694 -0.19334 25 1PY 0.19418 -0.00506 0.13880 0.36907 0.16473 26 1PZ -0.06416 -0.27627 0.36885 0.04716 -0.22419 27 12 H 1S 0.06191 0.16976 -0.24533 -0.05108 0.18040 28 13 H 1S -0.11516 -0.14017 0.04014 -0.18397 -0.24830 29 14 C 1S 0.05132 0.02076 0.00162 0.01952 -0.01528 30 1PX 0.41532 -0.17848 -0.02100 0.16585 0.21885 31 1PY 0.23772 -0.00001 -0.33388 -0.08719 -0.27701 32 1PZ -0.08351 0.01972 -0.33187 -0.22503 0.34082 33 15 H 1S -0.13362 0.03219 -0.13494 -0.14395 0.32634 34 16 H 1S -0.23750 0.12757 0.12356 -0.03517 -0.29842 16 17 18 19 20 O O V V V Eigenvalues -- -0.35862 -0.29894 0.00846 0.06150 0.16027 1 1 C 1S 0.01218 0.04311 -0.02842 0.01982 -0.04538 2 1PX -0.15418 -0.02947 0.02582 -0.00017 0.38458 3 1PY -0.12564 -0.08982 0.06646 -0.03287 0.46661 4 1PZ -0.13579 0.07161 0.01389 0.00133 -0.11466 5 2 H 1S 0.07915 -0.03622 -0.00480 -0.03410 -0.04479 6 3 H 1S -0.16171 0.08199 0.03978 0.10791 0.01344 7 4 C 1S 0.00983 0.01805 0.00721 -0.01510 -0.14115 8 1PX 0.23993 -0.07948 -0.04165 -0.23232 0.23144 9 1PY 0.23877 -0.18770 -0.09124 -0.30541 0.07722 10 1PZ 0.37431 -0.33832 -0.13517 -0.54214 -0.22768 11 5 H 1S 0.03014 0.03163 -0.01652 0.01255 -0.15148 12 6 C 1S 0.01500 0.03256 -0.02991 0.01316 -0.07572 13 1PX 0.11387 -0.15231 0.03240 0.22813 0.08118 14 1PY 0.23236 -0.19045 0.08417 0.31690 0.21573 15 1PZ 0.54871 -0.12648 0.06152 0.56058 -0.11213 16 7 H 1S -0.10688 -0.09650 -0.05920 0.01812 -0.11243 17 8 C 1S -0.08198 -0.13130 -0.24612 0.07073 0.11978 18 1PX 0.29821 0.43880 0.55746 -0.17873 0.00469 19 1PY 0.04777 0.21247 0.21271 -0.08454 0.20298 20 1PZ -0.10213 0.09812 0.15778 -0.04179 -0.15696 21 9 H 1S -0.14668 0.04112 0.10035 -0.12290 0.01501 22 10 H 1S 0.12386 0.03749 0.02897 0.02858 0.02786 23 11 C 1S -0.01035 -0.13868 0.27413 -0.03108 -0.02803 24 1PX -0.15062 -0.43567 0.54874 -0.02530 -0.08301 25 1PY -0.11952 -0.36737 0.25445 -0.00039 0.01682 26 1PZ 0.12472 0.26440 -0.08872 -0.00925 0.07881 27 12 H 1S -0.01866 -0.03036 -0.17963 0.02708 0.08597 28 13 H 1S 0.07995 0.16277 0.08448 -0.02436 0.03597 29 14 C 1S 0.06023 -0.00144 0.02098 -0.05422 0.13650 30 1PX 0.19007 0.08088 -0.00474 -0.03972 0.15305 31 1PY 0.10888 -0.03542 -0.03085 -0.08677 0.46776 32 1PZ 0.00806 -0.07343 -0.00629 -0.00635 0.05718 33 15 H 1S -0.02808 -0.08320 0.05066 0.00500 0.06619 34 16 H 1S -0.13038 -0.06157 0.05146 0.00766 0.07805 21 22 23 24 25 V V V V V Eigenvalues -- 0.16379 0.17230 0.18979 0.20115 0.20829 1 1 C 1S -0.17766 0.07400 0.24954 0.00271 0.05893 2 1PX -0.21596 -0.17319 0.28738 0.19593 0.10426 3 1PY 0.22155 -0.21631 -0.24641 -0.07305 -0.06813 4 1PZ 0.19430 0.02166 -0.23519 0.27786 -0.06740 5 2 H 1S -0.11859 -0.04446 0.08616 0.31256 0.04073 6 3 H 1S -0.11231 -0.01860 0.06647 -0.30353 0.02286 7 4 C 1S 0.13787 0.06334 -0.12130 -0.01947 -0.15583 8 1PX -0.28597 -0.17179 0.39166 0.03380 0.05721 9 1PY -0.04705 0.09775 -0.04659 -0.09599 0.06390 10 1PZ 0.08535 0.03355 -0.08648 -0.00791 -0.00849 11 5 H 1S 0.00424 -0.13706 0.06810 0.09395 0.06383 12 6 C 1S 0.07834 -0.24483 0.01727 -0.05644 -0.01644 13 1PX -0.08466 0.01342 0.17148 0.02177 -0.14477 14 1PY -0.07678 0.45224 -0.15288 -0.03938 0.00402 15 1PZ 0.10266 -0.25791 0.00959 0.02066 -0.02920 16 7 H 1S 0.09284 0.05101 -0.18080 0.03802 0.12624 17 8 C 1S -0.09233 0.19242 -0.01402 -0.01192 -0.01719 18 1PX 0.01570 0.03462 0.06091 0.00360 -0.23259 19 1PY -0.09698 0.42670 -0.13113 0.04629 0.36576 20 1PZ 0.12412 -0.33700 -0.00549 0.10493 0.41212 21 9 H 1S -0.03053 0.10192 0.05398 -0.09650 -0.46430 22 10 H 1S 0.01857 0.09185 -0.13416 0.07086 0.49660 23 11 C 1S 0.20747 0.10289 0.17610 0.00828 0.03574 24 1PX -0.26257 -0.06638 -0.17287 0.12242 -0.06557 25 1PY 0.35008 0.06777 0.26809 -0.03118 0.08279 26 1PZ 0.23272 0.14807 0.15547 0.22876 -0.10825 27 12 H 1S 0.02595 0.04126 -0.01278 0.24068 -0.13136 28 13 H 1S 0.10564 -0.08689 0.04629 -0.20133 0.13805 29 14 C 1S -0.08824 -0.14463 -0.26415 -0.01984 -0.07547 30 1PX -0.24646 -0.22214 -0.38117 0.20057 -0.08341 31 1PY 0.42252 -0.14113 -0.05547 -0.08565 -0.01119 32 1PZ 0.26511 0.11552 0.18270 0.36678 -0.02954 33 15 H 1S -0.04456 -0.09147 -0.02343 -0.36989 0.07075 34 16 H 1S -0.07003 -0.05339 -0.07518 0.38569 -0.03400 26 27 28 29 30 V V V V V Eigenvalues -- 0.21880 0.22411 0.23103 0.23425 0.23818 1 1 C 1S -0.03292 0.00384 0.23077 -0.24785 0.11586 2 1PX 0.19970 0.04944 -0.08107 -0.05381 0.08782 3 1PY -0.07077 -0.00630 0.08087 -0.08681 0.13069 4 1PZ 0.38808 -0.07732 0.00998 -0.27295 -0.06198 5 2 H 1S 0.35392 -0.00478 -0.24290 0.07262 -0.10602 6 3 H 1S -0.35906 0.04990 -0.14894 0.40555 -0.04503 7 4 C 1S 0.02705 -0.24109 -0.08281 0.15840 -0.17315 8 1PX -0.00345 -0.08038 -0.12198 0.07028 0.09074 9 1PY -0.13364 0.03759 0.27077 0.03186 -0.03304 10 1PZ 0.00399 0.00881 -0.10328 -0.00577 -0.03674 11 5 H 1S 0.08544 0.17234 -0.17541 -0.15644 0.12201 12 6 C 1S -0.12922 0.18639 0.37641 -0.21524 -0.15904 13 1PX 0.07227 -0.12393 0.04064 -0.10251 -0.30481 14 1PY 0.04297 0.01904 0.11383 -0.08052 0.01065 15 1PZ -0.00214 0.07303 -0.09379 0.08404 0.13185 16 7 H 1S 0.03411 -0.02493 -0.34809 0.27446 0.39162 17 8 C 1S 0.02864 -0.50282 0.04814 0.00758 0.05313 18 1PX -0.01862 -0.23449 -0.02193 0.02249 0.05849 19 1PY 0.02307 0.02112 -0.07838 -0.01282 -0.07399 20 1PZ -0.18997 -0.24676 0.07120 -0.07702 -0.03575 21 9 H 1S 0.13754 0.52103 -0.06336 0.04950 0.01550 22 10 H 1S -0.04807 0.42899 -0.04681 -0.05535 -0.09500 23 11 C 1S 0.00491 0.00003 0.07298 -0.02393 0.34418 24 1PX -0.22240 -0.02535 -0.11406 -0.16860 -0.04351 25 1PY 0.06453 -0.00490 -0.00278 0.11329 -0.28474 26 1PZ -0.36414 0.01479 -0.25692 -0.20672 -0.04328 27 12 H 1S -0.37009 -0.00004 -0.28372 -0.17629 -0.33242 28 13 H 1S 0.30161 -0.02229 0.10708 0.23917 -0.37079 29 14 C 1S 0.01069 -0.04048 0.10038 -0.10137 0.19274 30 1PX -0.01399 0.02730 0.07020 0.23076 -0.13209 31 1PY 0.05058 0.00018 -0.16449 -0.02619 0.02117 32 1PZ -0.09612 0.05084 0.26295 0.28315 0.10406 33 15 H 1S 0.09635 -0.02363 -0.32920 -0.17350 -0.18588 34 16 H 1S -0.06161 0.07251 0.11616 0.35088 -0.16150 31 32 33 34 V V V V Eigenvalues -- 0.23882 0.24251 0.24475 0.24762 1 1 C 1S -0.17399 0.13126 0.02890 0.41830 2 1PX -0.04066 -0.19233 -0.11758 -0.11400 3 1PY 0.00642 0.08547 0.18950 0.13710 4 1PZ 0.02407 -0.02657 -0.10708 0.09420 5 2 H 1S 0.10348 -0.25683 -0.20808 -0.34259 6 3 H 1S 0.09144 -0.06389 0.05649 -0.32922 7 4 C 1S 0.43315 0.01254 -0.06533 0.22466 8 1PX 0.12936 0.04498 0.07815 0.27450 9 1PY -0.06928 -0.26680 -0.41335 0.04906 10 1PZ -0.03381 0.14836 0.20889 -0.15828 11 5 H 1S -0.28704 0.25154 0.42500 -0.27213 12 6 C 1S -0.08903 -0.07358 -0.17382 -0.24423 13 1PX 0.38153 0.21505 0.20359 -0.04369 14 1PY -0.23603 -0.02554 -0.01170 -0.20153 15 1PZ -0.01615 -0.07985 -0.07597 0.15267 16 7 H 1S -0.21985 -0.13876 -0.06276 0.25776 17 8 C 1S -0.13802 0.05332 0.04429 -0.13420 18 1PX -0.19340 -0.02844 -0.02534 -0.05687 19 1PY 0.10420 0.05700 0.11921 0.02824 20 1PZ 0.02827 -0.01056 -0.04535 -0.04200 21 9 H 1S 0.04317 -0.03553 -0.00930 0.10721 22 10 H 1S 0.25768 0.02300 0.03231 0.09960 23 11 C 1S 0.19703 0.22595 -0.19007 -0.14718 24 1PX 0.00489 -0.11269 0.03179 0.04167 25 1PY -0.19037 -0.12606 0.10129 0.10690 26 1PZ -0.01445 -0.00705 -0.10640 -0.00598 27 12 H 1S -0.17462 -0.23223 0.09014 0.12357 28 13 H 1S -0.24681 -0.20022 0.23412 0.14532 29 14 C 1S 0.18554 -0.37407 0.30520 -0.05608 30 1PX -0.09485 0.23164 -0.05047 0.02314 31 1PY 0.04189 0.08933 -0.10080 -0.12149 32 1PZ 0.03664 -0.02677 0.14212 -0.03927 33 15 H 1S -0.13835 0.29854 -0.33100 0.02995 34 16 H 1S -0.17076 0.39650 -0.16491 0.04472 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08287 2 1PX -0.02983 1.03597 3 1PY 0.02847 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0.00659 0.03506 11 12 13 14 15 11 5 H 1S 0.86561 12 6 C 1S -0.01961 1.11083 13 1PX 0.01632 0.06205 1.04262 14 1PY -0.01163 0.00255 0.00259 0.98344 15 1PZ -0.00406 -0.01491 -0.01530 0.01409 1.03333 16 7 H 1S -0.01373 0.57147 0.71279 0.06648 -0.35014 17 8 C 1S 0.04422 0.22070 -0.10234 -0.35805 0.21488 18 1PX 0.01734 0.09610 0.10978 -0.08908 0.14617 19 1PY 0.07141 0.40182 -0.07674 -0.42918 0.40205 20 1PZ -0.04197 -0.26015 0.10172 0.38748 -0.11111 21 9 H 1S 0.00451 0.00502 0.02000 0.02225 0.02524 22 10 H 1S -0.01184 -0.00577 0.00479 0.00061 -0.00795 23 11 C 1S 0.01186 0.00273 -0.00178 -0.00880 -0.01085 24 1PX 0.00631 0.01430 -0.00878 -0.02957 -0.04823 25 1PY 0.00872 -0.00017 -0.02129 -0.00980 -0.05006 26 1PZ 0.00476 0.00733 0.00326 -0.00020 0.02711 27 12 H 1S 0.00070 0.00376 -0.01054 -0.00853 0.00534 28 13 H 1S 0.00164 0.00187 0.00987 0.01198 0.00742 29 14 C 1S 0.02720 -0.01259 0.02687 0.01784 0.03456 30 1PX 0.01984 -0.01152 0.02084 0.02229 0.03397 31 1PY 0.04458 -0.01363 0.03417 0.02871 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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 0.99666 32 1PZ 0.00000 1.09693 33 15 H 1S 0.00000 0.00000 0.87743 34 16 H 1S 0.00000 0.00000 0.00000 0.88112 Gross orbital populations: 1 1 1 C 1S 1.08287 2 1PX 1.03597 3 1PY 1.02390 4 1PZ 1.10946 5 2 H 1S 0.87171 6 3 H 1S 0.86489 7 4 C 1S 1.10820 8 1PX 0.97376 9 1PY 1.04252 10 1PZ 1.03193 11 5 H 1S 0.86561 12 6 C 1S 1.11083 13 1PX 1.04262 14 1PY 0.98344 15 1PZ 1.03333 16 7 H 1S 0.86524 17 8 C 1S 1.14637 18 1PX 0.99234 19 1PY 1.03987 20 1PZ 1.04976 21 9 H 1S 0.84736 22 10 H 1S 0.88128 23 11 C 1S 1.13014 24 1PX 0.91986 25 1PY 1.11240 26 1PZ 1.13297 27 12 H 1S 0.83004 28 13 H 1S 0.87194 29 14 C 1S 1.08704 30 1PX 1.06023 31 1PY 0.99666 32 1PZ 1.09693 33 15 H 1S 0.87743 34 16 H 1S 0.88112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.252196 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.871713 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.864886 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156399 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865606 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.170224 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865242 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.228339 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847360 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.881281 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.295365 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830036 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871943 0.000000 0.000000 0.000000 14 C 0.000000 4.240859 0.000000 0.000000 15 H 0.000000 0.000000 0.877426 0.000000 16 H 0.000000 0.000000 0.000000 0.881124 Mulliken charges: 1 1 C -0.252196 2 H 0.128287 3 H 0.135114 4 C -0.156399 5 H 0.134394 6 C -0.170224 7 H 0.134758 8 C -0.228339 9 H 0.152640 10 H 0.118719 11 C -0.295365 12 H 0.169964 13 H 0.128057 14 C -0.240859 15 H 0.122574 16 H 0.118876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011205 4 C -0.022005 6 C -0.035466 8 C 0.043020 11 C 0.002656 14 C 0.000591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1111 Y= -0.5829 Z= 0.8685 Tot= 1.0519 N-N= 1.452393135465D+02 E-N=-2.489010123694D+02 KE=-2.090651700219D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.055285 -1.084350 2 O -0.943341 -0.967362 3 O -0.906235 -0.935898 4 O -0.803021 -0.819703 5 O -0.732726 -0.760098 6 O -0.636233 -0.668670 7 O -0.609724 -0.612135 8 O -0.567140 -0.578567 9 O -0.534137 -0.546186 10 O -0.488511 -0.462773 11 O -0.478978 -0.477584 12 O -0.473487 -0.497724 13 O -0.439006 -0.438406 14 O -0.429422 -0.439873 15 O -0.407690 -0.445191 16 O -0.358620 -0.381820 17 O -0.298940 -0.336921 18 V 0.008456 -0.304737 19 V 0.061501 -0.249508 20 V 0.160266 -0.178917 21 V 0.163791 -0.187703 22 V 0.172301 -0.180834 23 V 0.189793 -0.183255 24 V 0.201152 -0.245444 25 V 0.208286 -0.226092 26 V 0.218795 -0.222043 27 V 0.224107 -0.239008 28 V 0.231027 -0.219378 29 V 0.234248 -0.223065 30 V 0.238178 -0.222334 31 V 0.238821 -0.205959 32 V 0.242509 -0.220388 33 V 0.244751 -0.203320 34 V 0.247620 -0.213214 Total kinetic energy from orbitals=-2.090651700219D+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 -0.004671355 -0.001724264 -0.003002788 2 1 -0.001036774 0.000392841 -0.000196901 3 1 0.000313322 -0.000614250 -0.000860922 4 6 -0.004484393 -0.005677397 0.005365460 5 1 0.000518704 0.000271139 -0.000454129 6 6 0.004913281 0.008585744 0.009388235 7 1 0.000127916 -0.000220836 -0.002093460 8 6 -0.055169133 -0.001581644 -0.060106436 9 1 0.030383219 -0.015894934 -0.013871308 10 1 0.010968570 -0.009783632 -0.002007166 11 6 0.042719577 0.011348487 0.099782452 12 1 -0.046635058 0.013442843 -0.006136301 13 1 0.018372666 -0.003004007 -0.010123997 14 6 0.003695121 0.004164509 -0.016125582 15 1 -0.000010502 0.000659081 0.000401124 16 1 -0.000005159 -0.000363678 0.000041719 ------------------------------------------------------------------- Cartesian Forces: Max 0.099782452 RMS 0.022173517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046681125 RMS 0.010156686 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 --- 0.00378 0.00447 0.01262 0.01409 0.01579 Eigenvalues --- 0.01882 0.02619 0.03454 0.03668 0.04737 Eigenvalues --- 0.05022 0.05611 0.06468 0.07154 0.07756 Eigenvalues --- 0.08355 0.08590 0.09028 0.09270 0.09994 Eigenvalues --- 0.12051 0.15941 0.16000 0.16000 0.17175 Eigenvalues --- 0.18784 0.21873 0.26940 0.27787 0.30617 Eigenvalues --- 0.31623 0.32468 0.32468 0.32848 0.32848 Eigenvalues --- 0.33011 0.33011 0.33064 0.33064 0.35495 Eigenvalues --- 0.35495 0.54256 RFO step: Lambda=-5.84687476D-02 EMin= 3.78388829D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.04881799 RMS(Int)= 0.00516755 Iteration 2 RMS(Cart)= 0.00316850 RMS(Int)= 0.00241962 Iteration 3 RMS(Cart)= 0.00007408 RMS(Int)= 0.00241895 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00241895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09032 -0.00031 0.00000 -0.00049 -0.00049 2.08983 R2 2.09995 -0.00089 0.00000 -0.00143 -0.00143 2.09852 R3 2.83629 0.00192 0.00000 -0.00003 0.00025 2.83654 R4 2.91093 0.00688 0.00000 0.01170 0.01273 2.92366 R5 2.04878 -0.00037 0.00000 -0.00055 -0.00055 2.04823 R6 2.52815 0.00420 0.00000 0.00277 0.00147 2.52962 R7 2.04878 0.00056 0.00000 0.00083 0.00083 2.04962 R8 2.83629 -0.01015 0.00000 -0.01535 -0.01692 2.81938 R9 2.09995 -0.01602 0.00000 -0.02569 -0.02569 2.07427 R10 2.09032 -0.00901 0.00000 -0.01425 -0.01425 2.07607 R11 3.91790 -0.04668 0.00000 -0.20901 -0.20834 3.70956 R12 2.09318 -0.02110 0.00000 -0.03350 -0.03350 2.05969 R13 2.08939 0.00162 0.00000 0.00255 0.00255 2.09194 R14 2.91189 -0.01440 0.00000 -0.02288 -0.02239 2.88950 R15 2.08939 0.00051 0.00000 0.00080 0.00080 2.09019 R16 2.09319 0.00023 0.00000 0.00037 0.00037 2.09356 A1 1.85071 0.00037 0.00000 -0.00109 -0.00106 1.84965 A2 1.94094 -0.00460 0.00000 -0.01171 -0.01243 1.92851 A3 1.91459 0.00438 0.00000 0.01021 0.01010 1.92469 A4 1.89761 0.00152 0.00000 0.00391 0.00458 1.90219 A5 1.91158 -0.00621 0.00000 -0.01358 -0.01345 1.89813 A6 1.94577 0.00419 0.00000 0.01131 0.01137 1.95714 A7 2.04266 -0.00077 0.00000 -0.00195 -0.00159 2.04107 A8 2.08605 0.00170 0.00000 0.00437 0.00347 2.08952 A9 2.15447 -0.00092 0.00000 -0.00239 -0.00201 2.15246 A10 2.15447 -0.00001 0.00000 -0.00347 -0.00219 2.15227 A11 2.08607 -0.00128 0.00000 0.00329 0.00058 2.08665 A12 2.04265 0.00130 0.00000 0.00021 0.00151 2.04416 A13 1.89758 0.00132 0.00000 0.02384 0.02623 1.92382 A14 1.94093 0.00193 0.00000 0.02361 0.02388 1.96481 A15 1.53051 0.01575 0.00000 0.06096 0.06420 1.59472 A16 1.85071 0.01369 0.00000 0.04255 0.03790 1.88861 A17 2.34891 -0.02901 0.00000 -0.11509 -0.11798 2.23093 A18 1.85998 -0.00049 0.00000 -0.01266 -0.01606 1.84391 A19 2.80740 -0.03540 0.00000 -0.10570 -0.10625 2.70114 A20 1.16817 0.00722 0.00000 0.04539 0.04995 1.21812 A21 1.57719 0.01819 0.00000 0.06106 0.05979 1.63698 A22 1.84951 -0.01739 0.00000 -0.04529 -0.03798 1.81153 A23 1.89813 0.01686 0.00000 0.04196 0.03899 1.93712 A24 1.91485 0.01081 0.00000 0.03151 0.02854 1.94339 A25 1.99786 -0.00501 0.00000 -0.00198 -0.00182 1.99604 A26 1.90309 0.00144 0.00000 0.00301 0.00402 1.90711 A27 1.89448 0.00155 0.00000 -0.00240 -0.00354 1.89094 A28 1.91485 -0.00086 0.00000 -0.00774 -0.00845 1.90641 A29 1.89814 0.00383 0.00000 0.00859 0.00921 1.90735 A30 1.84951 -0.00062 0.00000 0.00081 0.00086 1.85037 D1 0.25458 0.00124 0.00000 0.01373 0.01366 0.26825 D2 -2.88868 0.00438 0.00000 0.03197 0.03235 -2.85633 D3 -1.77676 0.00250 0.00000 0.01938 0.01930 -1.75746 D4 1.36316 0.00564 0.00000 0.03763 0.03799 1.40115 D5 2.39734 0.00660 0.00000 0.02659 0.02584 2.42317 D6 -0.74593 0.00973 0.00000 0.04484 0.04452 -0.70140 D7 2.11466 0.00400 0.00000 0.02038 0.02067 2.13533 D8 -2.01646 0.00042 0.00000 0.01116 0.01142 -2.00505 D9 -0.00918 0.00129 0.00000 0.01243 0.01265 0.00347 D10 -2.14401 0.00340 0.00000 0.01712 0.01737 -2.12664 D11 0.00805 -0.00018 0.00000 0.00790 0.00812 0.01617 D12 2.01534 0.00069 0.00000 0.00917 0.00935 2.02469 D13 -0.04311 0.00386 0.00000 0.02026 0.02137 -0.02174 D14 2.10895 0.00029 0.00000 0.01104 0.01212 2.12107 D15 -2.16695 0.00116 0.00000 0.01231 0.01336 -2.15359 D16 -3.13981 -0.00026 0.00000 -0.00377 -0.00447 3.13891 D17 -0.00004 0.00434 0.00000 0.01461 0.01356 0.01352 D18 0.00000 0.00309 0.00000 0.01571 0.01547 0.01547 D19 3.13977 0.00769 0.00000 0.03409 0.03350 -3.10992 D20 -1.36325 0.01216 0.00000 0.05642 0.05617 -1.30708 D21 2.88863 -0.00637 0.00000 -0.02309 -0.02299 2.86564 D22 1.02309 -0.01217 0.00000 -0.03524 -0.03519 0.98790 D23 1.77664 0.01647 0.00000 0.07363 0.07309 1.84973 D24 -0.25467 -0.00206 0.00000 -0.00588 -0.00607 -0.26074 D25 -2.12021 -0.00787 0.00000 -0.01802 -0.01827 -2.13848 D26 1.59107 -0.00946 0.00000 -0.09122 -0.08545 1.50562 D27 2.84147 0.00482 0.00000 0.04934 0.04882 2.89030 D28 -1.49846 0.00727 0.00000 0.04895 0.04931 -1.44914 D29 -2.69740 -0.00241 0.00000 -0.03771 -0.03544 -2.73284 D30 -1.44700 0.01187 0.00000 0.10286 0.09883 -1.34817 D31 0.49626 0.01432 0.00000 0.10246 0.09932 0.59558 D32 -0.35414 -0.01623 0.00000 -0.13350 -0.12855 -0.48270 D33 0.89626 -0.00195 0.00000 0.00706 0.00572 0.90198 D34 2.83952 0.00050 0.00000 0.00667 0.00620 2.84573 D35 1.00142 -0.00848 0.00000 -0.03395 -0.03870 0.96271 D36 -1.14431 -0.00610 0.00000 -0.03048 -0.03617 -1.18048 D37 3.12325 -0.00703 0.00000 -0.03202 -0.03767 3.08558 D38 -2.12215 -0.00075 0.00000 0.02029 0.02819 -2.09396 D39 2.01532 0.00163 0.00000 0.02376 0.03072 2.04603 D40 -0.00031 0.00070 0.00000 0.02223 0.02922 0.02891 D41 2.14542 0.00469 0.00000 0.03372 0.03503 2.18045 D42 -0.00030 0.00708 0.00000 0.03719 0.03756 0.03726 D43 -2.01593 0.00615 0.00000 0.03566 0.03607 -1.97987 Item Value Threshold Converged? Maximum Force 0.046681 0.000450 NO RMS Force 0.010157 0.000300 NO Maximum Displacement 0.188754 0.001800 NO RMS Displacement 0.049707 0.001200 NO Predicted change in Energy=-2.963083D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100977 -1.417429 0.325986 2 1 0 -0.123572 -2.477987 0.013417 3 1 0 -0.177775 -1.423557 1.433802 4 6 0 -1.277289 -0.677230 -0.241024 5 1 0 -2.092561 -1.275598 -0.630998 6 6 0 -1.271054 0.661182 -0.263593 7 1 0 -2.087523 1.254099 -0.661345 8 6 0 -0.085719 1.400544 0.260085 9 1 0 -0.075413 1.372640 1.357335 10 1 0 -0.070983 2.452378 -0.056736 11 6 0 1.109207 0.457444 -0.979324 12 1 0 1.618830 0.300201 -1.929864 13 1 0 1.624190 1.336351 -0.545986 14 6 0 1.244849 -0.768609 -0.075769 15 1 0 1.801921 -0.488104 0.837687 16 1 0 1.861751 -1.533575 -0.587257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105890 0.000000 3 H 1.110491 1.769817 0.000000 4 C 1.501035 2.153724 2.137984 0.000000 5 H 2.214123 2.395397 2.819875 1.083879 0.000000 6 C 2.457093 3.353778 2.902162 1.338616 2.135644 7 H 3.472499 4.270933 3.899567 2.136160 2.529885 8 C 2.818785 3.886551 3.059679 2.447058 3.461673 9 H 2.974697 4.078696 2.799116 2.863778 3.877567 10 H 3.888802 4.931144 4.154032 3.359104 4.279528 11 C 2.585253 3.334971 3.319287 2.743708 3.657333 12 H 3.316150 3.811907 4.184899 3.492142 4.236109 13 H 3.364498 4.232822 3.844963 3.544869 4.543539 14 C 1.547134 2.191462 2.175229 2.529198 3.421056 15 H 2.178647 2.889044 2.269277 3.268167 4.236056 16 H 2.167903 2.279085 2.873403 3.272121 3.962959 6 7 8 9 10 6 C 0.000000 7 H 1.084610 0.000000 8 C 1.491949 2.208550 0.000000 9 H 2.136151 2.852667 1.097654 0.000000 10 H 2.165951 2.422366 1.098611 1.779172 0.000000 11 C 2.493877 3.309811 1.963013 2.775046 2.494750 12 H 3.355324 4.031888 2.985318 3.850489 3.316014 13 H 2.986309 3.714416 1.891471 2.551980 2.087701 14 C 2.899887 3.941948 2.566795 2.895139 3.479444 15 H 3.460758 4.517758 2.731996 2.693842 3.599194 16 H 3.838773 4.834602 3.622111 3.997515 4.461472 11 12 13 14 15 11 C 0.000000 12 H 1.089940 0.000000 13 H 1.107008 1.728802 0.000000 14 C 1.529057 2.172530 2.189945 0.000000 15 H 2.162277 2.883450 2.296688 1.106080 0.000000 16 H 2.164301 2.285681 2.880038 1.107863 1.768348 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 -0.940751 1.055786 0.293715 2 1 0 -1.708920 1.723103 -0.139410 3 1 0 -0.896829 1.302036 1.375668 4 6 0 0.400115 1.327509 -0.323821 5 1 0 0.507548 2.253412 -0.876953 6 6 0 1.385753 0.431529 -0.191042 7 1 0 2.374982 0.566931 -0.614681 8 6 0 1.133091 -0.835309 0.555415 9 1 0 1.102307 -0.639921 1.635100 10 1 0 1.901941 -1.596881 0.366137 11 6 0 -0.365065 -1.289622 -0.628877 12 1 0 -0.821614 -1.716763 -1.521671 13 1 0 -0.063028 -2.175284 -0.037400 14 6 0 -1.365694 -0.423579 0.137104 15 1 0 -1.535918 -0.862386 1.138046 16 1 0 -2.345158 -0.452130 -0.379806 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5979451 4.2321023 2.7003359 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 145.6632857236 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: "H:\TSLAB\exercise\1\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999773 -0.004233 0.014171 -0.015334 Ang= -2.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.136510676661 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0065 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 -0.002228123 -0.000363612 -0.002414554 2 1 0.000488426 0.000434584 -0.000332969 3 1 -0.000520303 -0.000614250 -0.000543488 4 6 -0.002159560 -0.003645216 0.003699419 5 1 -0.000035762 0.000107634 0.000250089 6 6 -0.002235272 0.005747277 0.006497430 7 1 -0.000306738 -0.000398075 -0.001664840 8 6 -0.034018295 -0.011986224 -0.068261399 9 1 0.024933809 -0.013018095 -0.009597279 10 1 0.005979266 -0.004953810 -0.000697025 11 6 0.024631728 0.025459967 0.101701630 12 1 -0.042457394 0.009966868 -0.009890782 13 1 0.025486689 -0.004091371 -0.007839887 14 6 0.002688473 -0.001526385 -0.011885970 15 1 -0.000248090 -0.000952692 0.000871662 16 1 0.000001147 -0.000166601 0.000107963 ------------------------------------------------------------------- Cartesian Forces: Max 0.101701630 RMS 0.021169111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051266148 RMS 0.010149623 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= -3.65D-02 DEPred=-2.96D-02 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.12D-01 DXNew= 5.0454D-01 1.2351D+00 Trust test= 1.23D+00 RLast= 4.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.27474 0.00147 0.00378 0.00725 0.01356 Eigenvalues --- 0.01490 0.01874 0.02374 0.02984 0.03516 Eigenvalues --- 0.04845 0.05382 0.05592 0.05767 0.06736 Eigenvalues --- 0.07616 0.08364 0.08544 0.09040 0.09366 Eigenvalues --- 0.11918 0.13703 0.15973 0.15997 0.16141 Eigenvalues --- 0.17766 0.18743 0.22066 0.27075 0.29382 Eigenvalues --- 0.30785 0.31785 0.32468 0.32615 0.32848 Eigenvalues --- 0.32896 0.32999 0.33011 0.33064 0.35494 Eigenvalues --- 0.35495 0.54277 RFO step: Lambda=-2.76135911D-01 EMin=-2.74740459D-01 I= 1 Eig= -2.75D-01 Dot1= -1.11D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.11D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -7.46D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05974915 RMS(Int)= 0.00547382 Iteration 2 RMS(Cart)= 0.00426362 RMS(Int)= 0.00192648 Iteration 3 RMS(Cart)= 0.00005806 RMS(Int)= 0.00192590 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00192590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08983 -0.00033 0.00000 -0.00033 -0.00033 2.08950 R2 2.09852 -0.00050 0.00000 0.00814 0.00814 2.10666 R3 2.83654 0.00325 0.00000 0.01852 0.01922 2.85576 R4 2.92366 0.00371 0.00000 -0.08263 -0.08216 2.84150 R5 2.04823 -0.00012 0.00000 0.00487 0.00487 2.05311 R6 2.52962 0.00199 0.00000 -0.02307 -0.02267 2.50695 R7 2.04962 0.00062 0.00000 0.00109 0.00109 2.05071 R8 2.81938 -0.00505 0.00000 0.12852 0.12817 2.94754 R9 2.07427 -0.00903 0.00000 0.14693 0.14693 2.22120 R10 2.07607 -0.00446 0.00000 0.09440 0.09440 2.17048 R11 3.70956 -0.05127 0.00000 -0.16354 -0.16419 3.54536 R12 2.05969 -0.01266 0.00000 0.17657 0.17657 2.23626 R13 2.09194 0.00554 0.00000 0.07888 0.07888 2.17082 R14 2.88950 -0.00724 0.00000 0.16072 0.16038 3.04988 R15 2.09019 0.00035 0.00000 -0.00324 -0.00324 2.08695 R16 2.09356 0.00007 0.00000 -0.00347 -0.00347 2.09009 A1 1.84965 0.00058 0.00000 0.00420 0.00452 1.85417 A2 1.92851 -0.00509 0.00000 0.00194 0.00157 1.93008 A3 1.92469 0.00315 0.00000 -0.04072 -0.04149 1.88321 A4 1.90219 0.00212 0.00000 0.01081 0.01001 1.91220 A5 1.89813 -0.00580 0.00000 0.01991 0.02003 1.91816 A6 1.95714 0.00475 0.00000 0.00488 0.00560 1.96274 A7 2.04107 -0.00139 0.00000 -0.01604 -0.01644 2.02463 A8 2.08952 0.00307 0.00000 0.03751 0.03818 2.12770 A9 2.15246 -0.00172 0.00000 -0.02120 -0.02161 2.13085 A10 2.15227 0.00162 0.00000 0.02117 0.02127 2.17354 A11 2.08665 -0.00492 0.00000 -0.05095 -0.05115 2.03549 A12 2.04416 0.00325 0.00000 0.02983 0.02993 2.07409 A13 1.92382 0.00062 0.00000 -0.05565 -0.05736 1.86646 A14 1.96481 0.00079 0.00000 -0.05242 -0.05347 1.91134 A15 1.59472 0.01760 0.00000 0.00918 0.01026 1.60497 A16 1.88861 0.00988 0.00000 -0.07498 -0.08322 1.80539 A17 2.23093 -0.02744 0.00000 0.09680 0.09584 2.32677 A18 1.84391 0.00006 0.00000 0.07419 0.07266 1.91657 A19 2.70114 -0.03765 0.00000 -0.06147 -0.06162 2.63952 A20 1.21812 0.01150 0.00000 0.09911 0.10692 1.32504 A21 1.63698 0.01825 0.00000 0.01716 0.01641 1.65339 A22 1.81153 -0.01554 0.00000 -0.02564 -0.01921 1.79232 A23 1.93712 0.01731 0.00000 0.03461 0.03196 1.96908 A24 1.94339 0.00739 0.00000 -0.08476 -0.08913 1.85425 A25 1.99604 -0.00592 0.00000 -0.01514 -0.01514 1.98091 A26 1.90711 0.00239 0.00000 0.00484 0.00511 1.91222 A27 1.89094 0.00037 0.00000 -0.02176 -0.02178 1.86917 A28 1.90641 -0.00074 0.00000 0.01729 0.01740 1.92381 A29 1.90735 0.00522 0.00000 0.02448 0.02406 1.93141 A30 1.85037 -0.00096 0.00000 -0.00970 -0.01000 1.84037 D1 0.26825 0.00255 0.00000 0.04962 0.04937 0.31762 D2 -2.85633 0.00547 0.00000 0.03279 0.03223 -2.82409 D3 -1.75746 0.00349 0.00000 0.03714 0.03705 -1.72040 D4 1.40115 0.00641 0.00000 0.02031 0.01991 1.42107 D5 2.42317 0.00630 0.00000 0.00177 0.00101 2.42418 D6 -0.70140 0.00922 0.00000 -0.01506 -0.01613 -0.71753 D7 2.13533 0.00496 0.00000 0.02734 0.02721 2.16254 D8 -2.00505 0.00163 0.00000 0.04290 0.04304 -1.96201 D9 0.00347 0.00196 0.00000 0.02219 0.02228 0.02575 D10 -2.12664 0.00409 0.00000 0.02119 0.02064 -2.10600 D11 0.01617 0.00076 0.00000 0.03675 0.03647 0.05264 D12 2.02469 0.00108 0.00000 0.01605 0.01571 2.04040 D13 -0.02174 0.00585 0.00000 0.05123 0.05097 0.02923 D14 2.12107 0.00252 0.00000 0.06679 0.06680 2.18787 D15 -2.15359 0.00285 0.00000 0.04608 0.04604 -2.10756 D16 3.13891 0.00029 0.00000 0.02741 0.02736 -3.11692 D17 0.01352 0.00464 0.00000 0.02353 0.02297 0.03649 D18 0.01547 0.00340 0.00000 0.00934 0.00907 0.02454 D19 -3.10992 0.00774 0.00000 0.00546 0.00469 -3.10524 D20 -1.30708 0.00980 0.00000 -0.08457 -0.08157 -1.38865 D21 2.86564 -0.00379 0.00000 0.08608 0.08368 2.94932 D22 0.98790 -0.01179 0.00000 0.00905 0.00957 0.99747 D23 1.84973 0.01389 0.00000 -0.08819 -0.08567 1.76405 D24 -0.26074 0.00030 0.00000 0.08246 0.07958 -0.18116 D25 -2.13848 -0.00770 0.00000 0.00543 0.00547 -2.13301 D26 1.50562 -0.00880 0.00000 -0.09074 -0.08774 1.41788 D27 2.89030 0.00758 0.00000 0.11434 0.11219 3.00249 D28 -1.44914 0.00790 0.00000 0.01026 0.01114 -1.43800 D29 -2.73284 -0.00406 0.00000 -0.11579 -0.11393 -2.84677 D30 -1.34817 0.01232 0.00000 0.08929 0.08600 -1.26216 D31 0.59558 0.01264 0.00000 -0.01479 -0.01505 0.58054 D32 -0.48270 -0.01522 0.00000 -0.04980 -0.04658 -0.52928 D33 0.90198 0.00116 0.00000 0.15528 0.15335 1.05533 D34 2.84573 0.00148 0.00000 0.05120 0.05230 2.89803 D35 0.96271 -0.01084 0.00000 -0.01448 -0.01615 0.94656 D36 -1.18048 -0.00921 0.00000 -0.02330 -0.02526 -1.20574 D37 3.08558 -0.01054 0.00000 -0.03485 -0.03707 3.04851 D38 -2.09396 0.00405 0.00000 0.04323 0.04661 -2.04734 D39 2.04603 0.00568 0.00000 0.03442 0.03750 2.08354 D40 0.02891 0.00435 0.00000 0.02287 0.02569 0.05461 D41 2.18045 0.00815 0.00000 0.10512 0.10467 2.28512 D42 0.03726 0.00978 0.00000 0.09631 0.09556 0.13282 D43 -1.97987 0.00844 0.00000 0.08475 0.08375 -1.89612 Item Value Threshold Converged? Maximum Force 0.051266 0.000450 NO RMS Force 0.010150 0.000300 NO Maximum Displacement 0.261249 0.001800 NO RMS Displacement 0.060505 0.001200 NO Predicted change in Energy=-6.154498D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083285 -1.414620 0.345766 2 1 0 -0.083714 -2.469989 0.015917 3 1 0 -0.174495 -1.435216 1.456634 4 6 0 -1.260011 -0.672849 -0.244853 5 1 0 -2.071806 -1.289441 -0.620608 6 6 0 -1.297587 0.652087 -0.300116 7 1 0 -2.128615 1.228065 -0.694168 8 6 0 -0.041634 1.409739 0.230390 9 1 0 -0.122401 1.427724 1.402882 10 1 0 -0.112072 2.518983 -0.059126 11 6 0 1.086973 0.510143 -0.968283 12 1 0 1.559956 0.374116 -2.044463 13 1 0 1.762437 1.309717 -0.494946 14 6 0 1.234776 -0.807743 -0.048450 15 1 0 1.821412 -0.576688 0.858243 16 1 0 1.807948 -1.591275 -0.578405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105714 0.000000 3 H 1.114797 1.776137 0.000000 4 C 1.511204 2.163651 2.157454 0.000000 5 H 2.214444 2.398201 2.817087 1.086457 0.000000 6 C 2.482533 3.364628 2.950312 1.326621 2.114631 7 H 3.499803 4.285026 3.941777 2.137716 2.519221 8 C 2.827022 3.885879 3.100822 2.459161 3.483012 9 H 3.032812 4.137311 2.863919 2.901998 3.908667 10 H 3.954491 4.989617 4.235223 3.397065 4.319712 11 C 2.607862 3.349678 3.354989 2.726014 3.652022 12 H 3.407788 3.877596 4.305774 3.505274 4.240811 13 H 3.396396 4.237386 3.885233 3.623301 4.633879 14 C 1.503659 2.122645 2.155237 2.506139 3.390115 15 H 2.143044 2.814891 2.253617 3.274330 4.225182 16 H 2.112359 2.168811 2.845315 3.219803 3.891706 6 7 8 9 10 6 C 0.000000 7 H 1.085189 0.000000 8 C 1.559773 2.289826 0.000000 9 H 2.209723 2.909016 1.175408 0.000000 10 H 2.224595 2.477134 1.148566 1.824395 0.000000 11 C 2.480468 3.306139 1.876125 2.815487 2.509924 12 H 3.359400 4.019712 2.968596 3.978016 3.367150 13 H 3.135950 3.897005 1.946995 2.677367 2.272894 14 C 2.933820 3.984202 2.573752 2.990922 3.589042 15 H 3.546807 4.611922 2.794822 2.844769 3.763390 16 H 3.841154 4.843409 3.616792 4.094644 4.566219 11 12 13 14 15 11 C 0.000000 12 H 1.183376 0.000000 13 H 1.148747 1.821360 0.000000 14 C 1.613928 2.342350 2.227426 0.000000 15 H 2.248733 3.065630 2.322310 1.104365 0.000000 16 H 2.255608 2.464465 2.902550 1.106029 1.758842 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 -1.117195 0.877127 0.290465 2 1 0 -1.979091 1.387899 -0.177349 3 1 0 -1.147133 1.143044 1.372669 4 6 0 0.180084 1.362260 -0.314058 5 1 0 0.131615 2.304651 -0.852517 6 6 0 1.309524 0.676928 -0.193190 7 1 0 2.267888 0.995423 -0.590350 8 6 0 1.223564 -0.684441 0.563232 9 1 0 1.216623 -0.437852 1.712462 10 1 0 2.204237 -1.265099 0.420682 11 6 0 -0.078010 -1.334029 -0.621582 12 1 0 -0.389965 -1.827541 -1.650906 13 1 0 0.192370 -2.245259 0.023534 14 6 0 -1.310799 -0.604455 0.121867 15 1 0 -1.490670 -1.068425 1.107767 16 1 0 -2.248883 -0.747180 -0.446401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5397121 4.1863050 2.6757010 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 144.7446657130 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: "H:\TSLAB\exercise\1\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996593 -0.000893 0.010585 -0.081791 Ang= -9.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.141323426142 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 1.0068 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 -0.022585438 -0.003750464 0.000309144 2 1 -0.004654913 -0.002572680 0.000944846 3 1 -0.002424252 -0.000007958 -0.002565597 4 6 -0.004694629 -0.018232804 0.005181793 5 1 0.000312360 -0.001270552 0.000470608 6 6 0.026623367 0.029459073 0.019638626 7 1 0.004473338 -0.000030466 0.000442919 8 6 -0.061860390 -0.006886905 -0.066734573 9 1 0.028199240 -0.016209112 -0.042887876 10 1 0.009985791 -0.028343427 0.002427674 11 6 0.048876337 0.012877790 0.108569577 12 1 -0.054032236 0.011648427 0.036719926 13 1 0.011040353 -0.018145796 -0.018262059 14 6 0.016622343 0.031374675 -0.037391282 15 1 0.000701923 0.004683579 -0.002759741 16 1 0.003416805 0.005406620 -0.004103985 ------------------------------------------------------------------- Cartesian Forces: Max 0.108569577 RMS 0.027892066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068922006 RMS 0.016208549 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 1 3 2 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66295. Iteration 1 RMS(Cart)= 0.03995441 RMS(Int)= 0.00227801 Iteration 2 RMS(Cart)= 0.00186221 RMS(Int)= 0.00042276 Iteration 3 RMS(Cart)= 0.00000347 RMS(Int)= 0.00042275 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08950 0.00218 0.00022 0.00000 0.00022 2.08972 R2 2.10666 -0.00236 -0.00539 0.00000 -0.00539 2.10127 R3 2.85576 -0.00561 -0.01274 0.00000 -0.01291 2.84285 R4 2.84150 0.02999 0.05446 0.00000 0.05435 2.89585 R5 2.05311 0.00032 -0.00323 0.00000 -0.00323 2.04988 R6 2.50695 0.01131 0.01503 0.00000 0.01494 2.52189 R7 2.05071 -0.00360 -0.00073 0.00000 -0.00073 2.04999 R8 2.94754 -0.03747 -0.08497 0.00000 -0.08488 2.86266 R9 2.22120 -0.04497 -0.09741 0.00000 -0.09741 2.12379 R10 2.17048 -0.02860 -0.06258 0.00000 -0.06258 2.10789 R11 3.54536 -0.06892 0.10885 0.00000 0.10901 3.65437 R12 2.23626 -0.05633 -0.11706 0.00000 -0.11706 2.11920 R13 2.17082 -0.01366 -0.05229 0.00000 -0.05229 2.11853 R14 3.04988 -0.04841 -0.10632 0.00000 -0.10625 2.94364 R15 2.08695 -0.00091 0.00215 0.00000 0.00215 2.08910 R16 2.09009 -0.00009 0.00230 0.00000 0.00230 2.09239 A1 1.85417 -0.00116 -0.00300 0.00000 -0.00307 1.85110 A2 1.93008 -0.00670 -0.00104 0.00000 -0.00095 1.92913 A3 1.88321 0.01032 0.02750 0.00000 0.02767 1.91088 A4 1.91220 0.00268 -0.00664 0.00000 -0.00646 1.90574 A5 1.91816 -0.00471 -0.01328 0.00000 -0.01330 1.90486 A6 1.96274 -0.00045 -0.00371 0.00000 -0.00388 1.95886 A7 2.02463 0.00092 0.01090 0.00000 0.01101 2.03564 A8 2.12770 -0.00456 -0.02531 0.00000 -0.02549 2.10221 A9 2.13085 0.00364 0.01432 0.00000 0.01443 2.14528 A10 2.17354 0.00133 -0.01410 0.00000 -0.01413 2.15941 A11 2.03549 0.00199 0.03391 0.00000 0.03397 2.06946 A12 2.07409 -0.00337 -0.01984 0.00000 -0.01987 2.05422 A13 1.86646 -0.00172 0.03802 0.00000 0.03843 1.90490 A14 1.91134 -0.00221 0.03545 0.00000 0.03572 1.94706 A15 1.60497 0.02298 -0.00680 0.00000 -0.00705 1.59792 A16 1.80539 0.01501 0.05517 0.00000 0.05698 1.86237 A17 2.32677 -0.03115 -0.06354 0.00000 -0.06335 2.26342 A18 1.91657 -0.00001 -0.04817 0.00000 -0.04788 1.86869 A19 2.63952 -0.04002 0.04085 0.00000 0.04110 2.68062 A20 1.32504 0.01415 -0.07089 0.00000 -0.07264 1.25240 A21 1.65339 0.02618 -0.01088 0.00000 -0.01078 1.64261 A22 1.79232 -0.01048 0.01274 0.00000 0.01134 1.80366 A23 1.96908 0.01025 -0.02119 0.00000 -0.02072 1.94836 A24 1.85425 0.00641 0.05909 0.00000 0.06006 1.91432 A25 1.98091 -0.00566 0.01003 0.00000 0.01007 1.99098 A26 1.91222 0.00543 -0.00339 0.00000 -0.00346 1.90876 A27 1.86917 0.00571 0.01444 0.00000 0.01443 1.88360 A28 1.92381 -0.00554 -0.01154 0.00000 -0.01156 1.91224 A29 1.93141 0.00090 -0.01595 0.00000 -0.01588 1.91553 A30 1.84037 -0.00007 0.00663 0.00000 0.00670 1.84707 D1 0.31762 0.00026 -0.03273 0.00000 -0.03267 0.28495 D2 -2.82409 0.00448 -0.02137 0.00000 -0.02125 -2.84535 D3 -1.72040 0.00400 -0.02456 0.00000 -0.02455 -1.74495 D4 1.42107 0.00822 -0.01320 0.00000 -0.01313 1.40794 D5 2.42418 0.00843 -0.00067 0.00000 -0.00049 2.42369 D6 -0.71753 0.01265 0.01069 0.00000 0.01092 -0.70661 D7 2.16254 0.00506 -0.01804 0.00000 -0.01802 2.14451 D8 -1.96201 -0.00210 -0.02853 0.00000 -0.02856 -1.99057 D9 0.02575 0.00350 -0.01477 0.00000 -0.01479 0.01096 D10 -2.10600 0.00691 -0.01368 0.00000 -0.01357 -2.11958 D11 0.05264 -0.00026 -0.02418 0.00000 -0.02411 0.02852 D12 2.04040 0.00534 -0.01041 0.00000 -0.01034 2.03006 D13 0.02923 0.00665 -0.03379 0.00000 -0.03376 -0.00453 D14 2.18787 -0.00052 -0.04428 0.00000 -0.04430 2.14357 D15 -2.10756 0.00508 -0.03052 0.00000 -0.03052 -2.13808 D16 -3.11692 -0.00143 -0.01814 0.00000 -0.01811 -3.13503 D17 0.03649 0.00401 -0.01523 0.00000 -0.01510 0.02139 D18 0.02454 0.00305 -0.00602 0.00000 -0.00595 0.01860 D19 -3.10524 0.00848 -0.00311 0.00000 -0.00294 -3.10817 D20 -1.38865 0.00957 0.05408 0.00000 0.05347 -1.33518 D21 2.94932 -0.00593 -0.05547 0.00000 -0.05497 2.89435 D22 0.99747 -0.01461 -0.00634 0.00000 -0.00643 0.99104 D23 1.76405 0.01465 0.05680 0.00000 0.05629 1.82034 D24 -0.18116 -0.00085 -0.05276 0.00000 -0.05215 -0.23332 D25 -2.13301 -0.00953 -0.00362 0.00000 -0.00361 -2.13663 D26 1.41788 -0.00799 0.05817 0.00000 0.05755 1.47543 D27 3.00249 0.00487 -0.07438 0.00000 -0.07394 2.92854 D28 -1.43800 0.00549 -0.00739 0.00000 -0.00760 -1.44560 D29 -2.84677 -0.00138 0.07553 0.00000 0.07520 -2.77157 D30 -1.26216 0.01147 -0.05702 0.00000 -0.05629 -1.31846 D31 0.58054 0.01210 0.00997 0.00000 0.01005 0.59059 D32 -0.52928 -0.01481 0.03088 0.00000 0.03018 -0.49910 D33 1.05533 -0.00195 -0.10166 0.00000 -0.10131 0.95402 D34 2.89803 -0.00133 -0.03467 0.00000 -0.03496 2.86306 D35 0.94656 -0.01439 0.01071 0.00000 0.01112 0.95768 D36 -1.20574 -0.01316 0.01675 0.00000 0.01722 -1.18852 D37 3.04851 -0.01029 0.02458 0.00000 0.02511 3.07362 D38 -2.04734 0.00392 -0.03090 0.00000 -0.03168 -2.07903 D39 2.08354 0.00515 -0.02486 0.00000 -0.02558 2.05795 D40 0.05461 0.00803 -0.01703 0.00000 -0.01769 0.03691 D41 2.28512 0.00778 -0.06939 0.00000 -0.06930 2.21582 D42 0.13282 0.00900 -0.06335 0.00000 -0.06320 0.06961 D43 -1.89612 0.01188 -0.05552 0.00000 -0.05531 -1.95143 Item Value Threshold Converged? Maximum Force 0.068922 0.000450 NO RMS Force 0.016209 0.000300 NO Maximum Displacement 0.175585 0.001800 NO RMS Displacement 0.040340 0.001200 NO Predicted change in Energy=-1.464296D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095254 -1.416735 0.332726 2 1 0 -0.110387 -2.475648 0.014393 3 1 0 -0.176786 -1.427682 1.441621 4 6 0 -1.271630 -0.676065 -0.242320 5 1 0 -2.085785 -1.280572 -0.627547 6 6 0 -1.280023 0.658008 -0.276021 7 1 0 -2.101389 1.245325 -0.672530 8 6 0 -0.070832 1.403632 0.249993 9 1 0 -0.089810 1.390467 1.373616 10 1 0 -0.084167 2.475522 -0.058390 11 6 0 1.101044 0.474774 -0.976203 12 1 0 1.600358 0.324287 -1.969003 13 1 0 1.669522 1.330688 -0.527810 14 6 0 1.241135 -0.781976 -0.066588 15 1 0 1.808354 -0.517910 0.844820 16 1 0 1.843532 -1.553364 -0.584343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105831 0.000000 3 H 1.111942 1.771897 0.000000 4 C 1.504370 2.157055 2.144591 0.000000 5 H 2.214244 2.396349 2.819109 1.084748 0.000000 6 C 2.465524 3.357408 2.918481 1.334525 2.128595 7 H 3.481620 4.275698 3.913911 2.136661 2.526346 8 C 2.821686 3.886628 3.073686 2.451413 3.469159 9 H 2.993972 4.098141 2.820311 2.877239 3.888833 10 H 3.911874 4.951774 4.182537 3.372891 4.294026 11 C 2.592726 3.339735 3.331376 2.737261 3.654953 12 H 3.347269 3.834076 4.226108 3.497206 4.238245 13 H 3.376876 4.236774 3.859549 3.571965 4.575036 14 C 1.532418 2.168339 2.168440 2.521128 3.410523 15 H 2.166529 2.864247 2.263766 3.270044 4.232474 16 H 2.149086 2.242072 2.863915 3.254361 3.939011 6 7 8 9 10 6 C 0.000000 7 H 1.084805 0.000000 8 C 1.514856 2.235905 0.000000 9 H 2.162038 2.873018 1.123861 0.000000 10 H 2.186502 2.441257 1.115449 1.796668 0.000000 11 C 2.488637 3.307801 1.933812 2.788957 2.500020 12 H 3.357700 4.028906 2.980235 3.894420 3.334048 13 H 3.035739 3.774652 1.907650 2.591186 2.146258 14 C 2.910954 3.955955 2.568728 2.926621 3.516786 15 H 3.489576 4.549444 2.752723 2.743092 3.654868 16 H 3.839508 4.837648 3.620046 4.029585 4.497174 11 12 13 14 15 11 C 0.000000 12 H 1.121433 0.000000 13 H 1.121076 1.759166 0.000000 14 C 1.557705 2.229807 2.204448 0.000000 15 H 2.191309 2.944514 2.306666 1.105502 0.000000 16 H 2.195036 2.345632 2.889850 1.107245 1.765194 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 -1.011270 0.991619 0.292679 2 1 0 -1.819246 1.601665 -0.152158 3 1 0 -0.993501 1.246632 1.374838 4 6 0 0.315937 1.345782 -0.320688 5 1 0 0.364281 2.280478 -0.869034 6 6 0 1.360816 0.525649 -0.191976 7 1 0 2.342024 0.730587 -0.606745 8 6 0 1.171530 -0.776628 0.558380 9 1 0 1.148023 -0.565972 1.662071 10 1 0 2.021490 -1.477557 0.383758 11 6 0 -0.259076 -1.312794 -0.627166 12 1 0 -0.667096 -1.770854 -1.565949 13 1 0 0.040975 -2.202395 -0.014475 14 6 0 -1.345922 -0.495182 0.132255 15 1 0 -1.516329 -0.942158 1.128903 16 1 0 -2.312713 -0.571099 -0.402109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5746373 4.2200204 2.6926922 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 145.3423136782 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: "H:\TSLAB\exercise\1\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999499 -0.000084 0.003563 -0.031434 Ang= -3.63 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998703 0.000851 -0.007013 0.050425 Ang= 5.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.134682641597 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0064 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 -0.008312898 -0.001327263 -0.001689649 2 1 -0.001187923 -0.000492595 0.000106912 3 1 -0.001195825 -0.000427873 -0.001235761 4 6 -0.003119954 -0.008311458 0.004068371 5 1 0.000079281 -0.000343446 0.000341964 6 6 0.008694816 0.014320746 0.011582176 7 1 0.001380731 -0.000283582 -0.000857994 8 6 -0.043572681 -0.011123633 -0.068155825 9 1 0.025449102 -0.013820156 -0.021833221 10 1 0.006939095 -0.013299758 0.000692957 11 6 0.033241822 0.020304034 0.105054020 12 1 -0.047648486 0.010868175 0.006911320 13 1 0.021387888 -0.009692152 -0.011349840 14 6 0.006808146 0.010794126 -0.021806207 15 1 0.000008425 0.000957326 -0.000536201 16 1 0.001048462 0.001877508 -0.001293019 ------------------------------------------------------------------- Cartesian Forces: Max 0.105054020 RMS 0.022874672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057714936 RMS 0.011796818 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03792 0.00374 0.00619 0.01314 0.01389 Eigenvalues --- 0.01872 0.02218 0.02654 0.03216 0.03553 Eigenvalues --- 0.04842 0.05581 0.05749 0.05805 0.06721 Eigenvalues --- 0.07542 0.08345 0.08694 0.08967 0.09409 Eigenvalues --- 0.11944 0.13737 0.15995 0.16000 0.16676 Eigenvalues --- 0.18507 0.21750 0.27084 0.28371 0.29302 Eigenvalues --- 0.30812 0.31976 0.32469 0.32616 0.32857 Eigenvalues --- 0.32888 0.32999 0.33027 0.33130 0.35494 Eigenvalues --- 0.35582 0.54301 RFO step: Lambda=-1.15141312D-01 EMin=-3.79231731D-02 Quartic linear search produced a step of -0.00336. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.06293603 RMS(Int)= 0.01968195 Iteration 2 RMS(Cart)= 0.02581788 RMS(Int)= 0.00409867 Iteration 3 RMS(Cart)= 0.00015254 RMS(Int)= 0.00409693 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00409693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08972 0.00046 0.00000 0.00108 0.00108 2.09080 R2 2.10127 -0.00114 -0.00001 -0.00162 -0.00163 2.09964 R3 2.84285 0.00030 -0.00002 0.00475 0.00449 2.84734 R4 2.89585 0.01181 0.00009 0.01898 0.01984 2.91569 R5 2.04988 0.00001 -0.00001 0.00104 0.00103 2.05091 R6 2.52189 0.00494 0.00003 0.00255 0.00099 2.52288 R7 2.04999 -0.00089 0.00000 -0.00180 -0.00180 2.04818 R8 2.86266 -0.01758 -0.00015 -0.02333 -0.02477 2.83790 R9 2.12379 -0.02210 -0.00017 -0.03308 -0.03325 2.09054 R10 2.10789 -0.01305 -0.00011 -0.01719 -0.01729 2.09060 R11 3.65437 -0.05771 0.00019 -0.37491 -0.37366 3.28072 R12 2.11920 -0.02879 -0.00020 -0.04597 -0.04617 2.07303 R13 2.11853 -0.00109 -0.00009 0.01631 0.01623 2.13475 R14 2.94364 -0.02342 -0.00018 -0.03802 -0.03730 2.90633 R15 2.08910 -0.00021 0.00000 -0.00108 -0.00107 2.08802 R16 2.09239 -0.00013 0.00000 -0.00103 -0.00103 2.09136 A1 1.85110 -0.00001 0.00000 0.00011 -0.00004 1.85106 A2 1.92913 -0.00554 0.00000 -0.02640 -0.02628 1.90286 A3 1.91088 0.00552 0.00005 0.01527 0.01535 1.92623 A4 1.90574 0.00229 -0.00001 0.01310 0.01415 1.91988 A5 1.90486 -0.00537 -0.00002 -0.01748 -0.01643 1.88843 A6 1.95886 0.00290 -0.00001 0.01453 0.01268 1.97154 A7 2.03564 -0.00055 0.00002 -0.00662 -0.00534 2.03030 A8 2.10221 0.00037 -0.00004 0.01141 0.00872 2.11092 A9 2.14528 0.00014 0.00002 -0.00492 -0.00358 2.14170 A10 2.15941 0.00158 -0.00002 0.01041 0.01212 2.17154 A11 2.06946 -0.00259 0.00006 -0.02069 -0.02435 2.04511 A12 2.05422 0.00095 -0.00003 0.01002 0.01178 2.06600 A13 1.90490 -0.00008 0.00006 -0.01067 -0.00852 1.89638 A14 1.94706 -0.00019 0.00006 -0.00355 -0.00531 1.94175 A15 1.59792 0.01954 -0.00001 0.10099 0.10540 1.70332 A16 1.86237 0.01163 0.00009 0.03942 0.03806 1.90043 A17 2.26342 -0.02893 -0.00011 -0.12939 -0.13117 2.13224 A18 1.86869 0.00011 -0.00008 0.01447 0.01133 1.88002 A19 2.68062 -0.03873 0.00007 -0.20119 -0.19954 2.48108 A20 1.25240 0.01247 -0.00012 0.10099 0.10906 1.36147 A21 1.64261 0.02117 -0.00002 0.10771 0.10628 1.74889 A22 1.80366 -0.01393 0.00003 -0.07468 -0.05843 1.74523 A23 1.94836 0.01495 -0.00004 0.07527 0.06709 2.01545 A24 1.91432 0.00706 0.00010 0.01423 0.00332 1.91764 A25 1.99098 -0.00566 0.00002 -0.02503 -0.02542 1.96555 A26 1.90876 0.00340 -0.00001 0.01922 0.02052 1.92928 A27 1.88360 0.00218 0.00002 0.00111 -0.00004 1.88356 A28 1.91224 -0.00246 -0.00002 -0.01317 -0.01347 1.89878 A29 1.91553 0.00364 -0.00003 0.02222 0.02287 1.93840 A30 1.84707 -0.00066 0.00001 -0.00242 -0.00245 1.84462 D1 0.28495 0.00177 -0.00006 0.02775 0.02754 0.31249 D2 -2.84535 0.00519 -0.00004 0.04004 0.04019 -2.80516 D3 -1.74495 0.00361 -0.00004 0.03502 0.03450 -1.71045 D4 1.40794 0.00703 -0.00002 0.04731 0.04715 1.45509 D5 2.42369 0.00693 0.00000 0.03858 0.03703 2.46072 D6 -0.70661 0.01035 0.00002 0.05086 0.04968 -0.65693 D7 2.14451 0.00498 -0.00003 0.03723 0.03697 2.18148 D8 -1.99057 0.00033 -0.00005 0.01691 0.01680 -1.97377 D9 0.01096 0.00248 -0.00003 0.02459 0.02465 0.03561 D10 -2.11958 0.00503 -0.00002 0.03607 0.03608 -2.08350 D11 0.02852 0.00038 -0.00004 0.01574 0.01591 0.04444 D12 2.03006 0.00253 -0.00002 0.02342 0.02376 2.05382 D13 -0.00453 0.00611 -0.00006 0.05008 0.05081 0.04628 D14 2.14357 0.00147 -0.00008 0.02975 0.03064 2.17422 D15 -2.13808 0.00362 -0.00005 0.03743 0.03849 -2.09959 D16 -3.13503 -0.00045 -0.00003 0.01123 0.01036 -3.12467 D17 0.02139 0.00426 -0.00003 0.03341 0.03146 0.05285 D18 0.01860 0.00320 -0.00001 0.02431 0.02383 0.04243 D19 -3.10817 0.00790 -0.00001 0.04650 0.04494 -3.06324 D20 -1.33518 0.00964 0.00009 0.03842 0.03822 -1.29695 D21 2.89435 -0.00451 -0.00010 -0.00127 -0.00008 2.89427 D22 0.99104 -0.01296 -0.00001 -0.05958 -0.05873 0.93231 D23 1.82034 0.01405 0.00010 0.05923 0.05798 1.87832 D24 -0.23332 -0.00010 -0.00009 0.01955 0.01968 -0.21364 D25 -2.13663 -0.00854 -0.00001 -0.03876 -0.03897 -2.17560 D26 1.47543 -0.00866 0.00010 -0.07207 -0.05962 1.41581 D27 2.92854 0.00689 -0.00013 0.07810 0.07382 3.00236 D28 -1.44560 0.00698 -0.00001 0.05418 0.05587 -1.38972 D29 -2.77157 -0.00328 0.00013 -0.04944 -0.04132 -2.81289 D30 -1.31846 0.01227 -0.00010 0.10073 0.09212 -1.22634 D31 0.59059 0.01235 0.00002 0.07681 0.07418 0.66476 D32 -0.49910 -0.01523 0.00006 -0.10553 -0.09652 -0.59561 D33 0.95402 0.00032 -0.00017 0.04464 0.03692 0.99094 D34 2.86306 0.00041 -0.00006 0.02072 0.01898 2.88204 D35 0.95768 -0.01222 0.00002 -0.06450 -0.07025 0.88743 D36 -1.18852 -0.01075 0.00003 -0.06171 -0.06915 -1.25767 D37 3.07362 -0.01062 0.00004 -0.06391 -0.07131 3.00231 D38 -2.07903 0.00395 -0.00005 0.04056 0.05090 -2.02812 D39 2.05795 0.00543 -0.00004 0.04335 0.05200 2.10996 D40 0.03691 0.00556 -0.00003 0.04116 0.04984 0.08675 D41 2.21582 0.00822 -0.00012 0.08025 0.08228 2.29810 D42 0.06961 0.00969 -0.00011 0.08304 0.08338 0.15299 D43 -1.95143 0.00982 -0.00010 0.08085 0.08122 -1.87021 Item Value Threshold Converged? Maximum Force 0.057715 0.000450 NO RMS Force 0.011797 0.000300 NO Maximum Displacement 0.289796 0.001800 NO RMS Displacement 0.075953 0.001200 NO Predicted change in Energy=-6.675411D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101856 -1.420477 0.339555 2 1 0 -0.138040 -2.472376 -0.001511 3 1 0 -0.169021 -1.454331 1.448087 4 6 0 -1.285736 -0.679707 -0.226105 5 1 0 -2.107572 -1.289748 -0.587070 6 6 0 -1.291640 0.653467 -0.296611 7 1 0 -2.117125 1.243147 -0.678171 8 6 0 -0.047275 1.369159 0.144516 9 1 0 0.006644 1.337131 1.249003 10 1 0 -0.054848 2.425789 -0.183158 11 6 0 1.078929 0.512211 -0.861111 12 1 0 1.475097 0.477641 -1.883493 13 1 0 1.726518 1.329959 -0.427460 14 6 0 1.248244 -0.778439 -0.042030 15 1 0 1.838784 -0.550381 0.863581 16 1 0 1.836781 -1.530295 -0.601608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106402 0.000000 3 H 1.111081 1.771641 0.000000 4 C 1.506747 2.140400 2.156390 0.000000 5 H 2.213283 2.370768 2.815481 1.085293 0.000000 6 C 2.474174 3.344961 2.957543 1.335050 2.127486 7 H 3.491700 4.263772 3.948730 2.143114 2.534551 8 C 2.796978 3.845380 3.112268 2.422601 3.442358 9 H 2.905731 4.012114 2.804060 2.813152 3.839475 10 H 3.881907 4.902238 4.210621 3.340813 4.264040 11 C 2.563422 3.335818 3.279796 2.723149 3.670959 12 H 3.321381 3.853137 4.187490 3.421782 4.199987 13 H 3.390599 4.256261 3.855258 3.626703 4.646352 14 C 1.542916 2.189257 2.164699 2.542576 3.438024 15 H 2.190377 2.889685 2.278169 3.311611 4.269048 16 H 2.157813 2.268822 2.868844 3.258008 3.951707 6 7 8 9 10 6 C 0.000000 7 H 1.083853 0.000000 8 C 1.501750 2.230913 0.000000 9 H 2.131164 2.869360 1.106266 0.000000 10 H 2.164174 2.428305 1.106298 1.800012 0.000000 11 C 2.440944 3.283671 1.736082 2.506565 2.325264 12 H 3.194361 3.865600 2.687981 3.564774 3.004522 13 H 3.095809 3.852789 1.864144 2.401779 2.105657 14 C 2.926803 3.977084 2.515024 2.771998 3.461942 15 H 3.548922 4.609008 2.785481 2.658569 3.679551 16 H 3.827382 4.830239 3.537400 3.872505 4.404992 11 12 13 14 15 11 C 0.000000 12 H 1.097001 0.000000 13 H 1.129662 1.705782 0.000000 14 C 1.537966 2.240577 2.196052 0.000000 15 H 2.163571 2.955590 2.283653 1.104933 0.000000 16 H 2.193971 2.409533 2.867671 1.106702 1.762672 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 -1.083183 0.929854 0.256567 2 1 0 -1.881020 1.510666 -0.243673 3 1 0 -1.165677 1.163861 1.339589 4 6 0 0.255329 1.381272 -0.267735 5 1 0 0.275351 2.341506 -0.773116 6 6 0 1.339675 0.614222 -0.132880 7 1 0 2.330872 0.889047 -0.474547 8 6 0 1.150655 -0.736129 0.496466 9 1 0 0.999098 -0.601575 1.584009 10 1 0 2.034941 -1.381057 0.335218 11 6 0 -0.113790 -1.301942 -0.549963 12 1 0 -0.286404 -1.750195 -1.536211 13 1 0 0.129458 -2.229544 0.047132 14 6 0 -1.323337 -0.582889 0.070759 15 1 0 -1.562375 -1.059228 1.038663 16 1 0 -2.226337 -0.709816 -0.556353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6796392 4.4104064 2.6975262 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 146.3337378117 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: "H:\TSLAB\exercise\1\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999296 -0.007970 0.021701 -0.029557 Ang= -4.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.754858402373E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0036 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 -0.004131973 -0.000820144 -0.001521616 2 1 0.001480089 -0.000274319 0.000374834 3 1 -0.002707486 -0.000043749 -0.001329253 4 6 -0.003294364 -0.007894142 0.002701753 5 1 -0.000283016 -0.000491621 0.001478270 6 6 -0.001667063 0.005595938 0.006043524 7 1 0.000669195 -0.000873251 -0.000534548 8 6 -0.024914137 -0.016008326 -0.067128229 9 1 0.018473237 -0.007247741 -0.010861713 10 1 0.003373716 -0.004355571 0.002626902 11 6 0.022090422 0.039881338 0.094352448 12 1 -0.038360327 0.003233505 0.001605137 13 1 0.028404048 -0.011010171 -0.010851232 14 6 0.001054317 -0.000371095 -0.016581593 15 1 -0.001068707 -0.001422646 0.001121584 16 1 0.000882047 0.002101996 -0.001496268 ------------------------------------------------------------------- Cartesian Forces: Max 0.094352448 RMS 0.020370586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045247387 RMS 0.009532888 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -5.92D-02 DEPred=-6.68D-02 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 6.05D-01 DXNew= 8.4853D-01 1.8143D+00 Trust test= 8.87D-01 RLast= 6.05D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00360 0.00692 0.01324 0.01354 0.01741 Eigenvalues --- 0.01883 0.02572 0.02999 0.03483 0.04559 Eigenvalues --- 0.04890 0.05589 0.05974 0.06445 0.06778 Eigenvalues --- 0.07863 0.08445 0.08683 0.09003 0.09572 Eigenvalues --- 0.11939 0.13366 0.15990 0.16000 0.17198 Eigenvalues --- 0.18265 0.21885 0.27282 0.29116 0.30882 Eigenvalues --- 0.31943 0.32470 0.32626 0.32845 0.32937 Eigenvalues --- 0.32989 0.33007 0.33057 0.35467 0.35495 Eigenvalues --- 0.54519 1.82366 RFO step: Lambda=-7.18809772D-03 EMin= 3.59783917D-03 Quartic linear search produced a step of 1.02486. Iteration 1 RMS(Cart)= 0.09146706 RMS(Int)= 0.02071239 Iteration 2 RMS(Cart)= 0.02202229 RMS(Int)= 0.01315010 Iteration 3 RMS(Cart)= 0.00019156 RMS(Int)= 0.01314928 Iteration 4 RMS(Cart)= 0.00000413 RMS(Int)= 0.01314928 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.01314928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09080 0.00010 0.00111 0.00031 0.00142 2.09221 R2 2.09964 -0.00116 -0.00167 -0.00557 -0.00724 2.09240 R3 2.84734 0.00105 0.00460 -0.00323 -0.00023 2.84711 R4 2.91569 0.00718 0.02033 0.03239 0.05319 2.96888 R5 2.05091 0.00000 0.00106 -0.00079 0.00026 2.05117 R6 2.52288 0.00439 0.00102 0.01473 0.01299 2.53586 R7 2.04818 -0.00080 -0.00185 -0.00345 -0.00530 2.04289 R8 2.83790 -0.00239 -0.02538 0.00200 -0.02438 2.81351 R9 2.09054 -0.00973 -0.03408 -0.03628 -0.07035 2.02019 R10 2.09060 -0.00496 -0.01772 -0.01979 -0.03751 2.05309 R11 3.28072 -0.04525 -0.38294 0.08396 -0.29674 2.98398 R12 2.07303 -0.01545 -0.04732 -0.05812 -0.10543 1.96760 R13 2.13475 0.00415 0.01663 0.00304 0.01966 2.15442 R14 2.90633 -0.00890 -0.03823 -0.03125 -0.06726 2.83907 R15 2.08802 0.00005 -0.00110 0.00108 -0.00002 2.08800 R16 2.09136 -0.00020 -0.00105 -0.00006 -0.00111 2.09026 A1 1.85106 0.00025 -0.00004 -0.00322 -0.00412 1.84695 A2 1.90286 -0.00465 -0.02693 -0.00901 -0.03318 1.86967 A3 1.92623 0.00278 0.01573 0.00647 0.02330 1.94953 A4 1.91988 0.00194 0.01450 -0.00860 0.00782 1.92770 A5 1.88843 -0.00363 -0.01684 -0.01337 -0.02655 1.86188 A6 1.97154 0.00319 0.01300 0.02588 0.03098 2.00252 A7 2.03030 -0.00086 -0.00548 -0.00906 -0.00950 2.02080 A8 2.11092 0.00061 0.00893 0.00746 0.00503 2.11596 A9 2.14170 0.00018 -0.00367 0.00091 0.00258 2.14428 A10 2.17154 0.00142 0.01242 -0.01549 0.00191 2.17345 A11 2.04511 -0.00376 -0.02496 0.02451 -0.01092 2.03419 A12 2.06600 0.00224 0.01207 -0.00930 0.00780 2.07380 A13 1.89638 -0.00086 -0.00873 0.00212 0.00397 1.90035 A14 1.94175 0.00068 -0.00544 0.02609 0.01673 1.95847 A15 1.70332 0.01738 0.10801 0.04272 0.15578 1.85910 A16 1.90043 0.00614 0.03901 0.00042 0.03105 1.93148 A17 2.13224 -0.02248 -0.13443 -0.05422 -0.19097 1.94127 A18 1.88002 0.00076 0.01161 -0.00706 -0.00775 1.87228 A19 2.48108 -0.03152 -0.20450 -0.06139 -0.25138 2.22970 A20 1.36147 0.01907 0.11177 0.11683 0.24581 1.60728 A21 1.74889 0.01661 0.10892 0.04298 0.13437 1.88326 A22 1.74523 -0.00923 -0.05988 -0.02994 -0.03559 1.70964 A23 2.01545 0.00953 0.06876 -0.01830 0.01458 2.03003 A24 1.91764 0.00175 0.00340 0.03235 -0.00775 1.90989 A25 1.96555 -0.00300 -0.02605 0.02470 -0.00419 1.96137 A26 1.92928 0.00255 0.02103 -0.01153 0.01167 1.94095 A27 1.88356 -0.00044 -0.00004 -0.00337 -0.00415 1.87940 A28 1.89878 -0.00229 -0.01380 -0.01027 -0.02248 1.87630 A29 1.93840 0.00366 0.02344 0.00038 0.02416 1.96256 A30 1.84462 -0.00022 -0.00251 -0.00162 -0.00440 1.84022 D1 0.31249 0.00293 0.02822 -0.01079 0.01754 0.33003 D2 -2.80516 0.00604 0.04119 0.02114 0.06201 -2.74314 D3 -1.71045 0.00420 0.03536 0.00306 0.03692 -1.67353 D4 1.45509 0.00731 0.04832 0.03499 0.08140 1.53649 D5 2.46072 0.00530 0.03795 0.00874 0.04409 2.50481 D6 -0.65693 0.00841 0.05092 0.04067 0.08857 -0.56836 D7 2.18148 0.00545 0.03789 0.02327 0.05905 2.24053 D8 -1.97377 0.00225 0.01722 0.01898 0.03553 -1.93823 D9 0.03561 0.00309 0.02526 0.00899 0.03412 0.06973 D10 -2.08350 0.00520 0.03698 0.01531 0.05121 -2.03228 D11 0.04444 0.00199 0.01631 0.01101 0.02770 0.07214 D12 2.05382 0.00284 0.02435 0.00103 0.02629 2.08011 D13 0.04628 0.00718 0.05207 0.01188 0.06218 0.10846 D14 2.17422 0.00398 0.03140 0.00758 0.03867 2.21289 D15 -2.09959 0.00482 0.03944 -0.00241 0.03726 -2.06233 D16 -3.12467 -0.00043 0.01061 -0.03770 -0.02735 3.13117 D17 0.05285 0.00296 0.03224 -0.02821 0.00112 0.05397 D18 0.04243 0.00289 0.02443 -0.00355 0.02050 0.06293 D19 -3.06324 0.00628 0.04605 0.00594 0.04897 -3.01427 D20 -1.29695 0.00627 0.03917 -0.00859 0.03020 -1.26675 D21 2.89427 -0.00118 -0.00008 -0.02644 -0.02210 2.87217 D22 0.93231 -0.01050 -0.06019 -0.04683 -0.10403 0.82828 D23 1.87832 0.00945 0.05942 0.00050 0.05706 1.93538 D24 -0.21364 0.00200 0.02017 -0.01735 0.00476 -0.20888 D25 -2.17560 -0.00732 -0.03994 -0.03774 -0.07716 -2.25277 D26 1.41581 -0.00579 -0.06110 -0.05339 -0.07444 1.34137 D27 3.00236 0.00959 0.07565 0.05927 0.11466 3.11702 D28 -1.38972 0.01094 0.05726 0.09944 0.16432 -1.22541 D29 -2.81289 -0.00414 -0.04235 -0.04342 -0.06054 -2.87343 D30 -1.22634 0.01125 0.09441 0.06924 0.12856 -1.09778 D31 0.66476 0.01260 0.07602 0.10940 0.17821 0.84298 D32 -0.59561 -0.01399 -0.09891 -0.09752 -0.16337 -0.75898 D33 0.99094 0.00139 0.03784 0.01514 0.02572 1.01666 D34 2.88204 0.00274 0.01945 0.05531 0.07538 2.95742 D35 0.88743 -0.01323 -0.07199 -0.07880 -0.16373 0.72371 D36 -1.25767 -0.01282 -0.07086 -0.07339 -0.15993 -1.41760 D37 3.00231 -0.01327 -0.07308 -0.06553 -0.15452 2.84779 D38 -2.02812 0.00816 0.05217 0.03798 0.11038 -1.91774 D39 2.10996 0.00857 0.05330 0.04339 0.11418 2.22414 D40 0.08675 0.00812 0.05108 0.05124 0.11959 0.20634 D41 2.29810 0.01300 0.08432 0.06476 0.15162 2.44971 D42 0.15299 0.01341 0.08545 0.07018 0.15542 0.30841 D43 -1.87021 0.01296 0.08323 0.07803 0.16082 -1.70939 Item Value Threshold Converged? Maximum Force 0.045247 0.000450 NO RMS Force 0.009533 0.000300 NO Maximum Displacement 0.309878 0.001800 NO RMS Displacement 0.095042 0.001200 NO Predicted change in Energy=-6.474843D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112460 -1.422980 0.331569 2 1 0 -0.177766 -2.463367 -0.041411 3 1 0 -0.148135 -1.495367 1.435874 4 6 0 -1.321649 -0.689019 -0.187165 5 1 0 -2.147905 -1.312291 -0.514266 6 6 0 -1.326192 0.647579 -0.306488 7 1 0 -2.159099 1.226598 -0.680212 8 6 0 -0.057703 1.350172 0.031101 9 1 0 0.078185 1.328565 1.091246 10 1 0 -0.044052 2.372470 -0.336450 11 6 0 1.098380 0.570169 -0.709489 12 1 0 1.347959 0.608643 -1.719609 13 1 0 1.890498 1.293616 -0.323575 14 6 0 1.264859 -0.760710 -0.032606 15 1 0 1.881981 -0.599767 0.869673 16 1 0 1.830981 -1.481560 -0.651777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107151 0.000000 3 H 1.107250 1.766430 0.000000 4 C 1.506625 2.116133 2.159071 0.000000 5 H 2.206972 2.330239 2.799222 1.085432 0.000000 6 C 2.483440 3.326730 3.002643 1.341922 2.135293 7 H 3.497527 4.236695 3.991352 2.148024 2.544332 8 C 2.789920 3.816118 3.174691 2.409046 3.428568 9 H 2.860849 3.965750 2.853871 2.768487 3.808841 10 H 3.854397 4.846674 4.255835 3.320732 4.246797 11 C 2.553934 3.358156 3.228439 2.777574 3.757676 12 H 3.235375 3.818564 4.077037 3.340527 4.167001 13 H 3.438161 4.297936 3.876869 3.777213 4.809970 14 C 1.571062 2.231655 2.166266 2.592114 3.490444 15 H 2.223742 2.923292 2.289989 3.374628 4.320064 16 H 2.178845 2.317661 2.876695 3.283757 3.984858 6 7 8 9 10 6 C 0.000000 7 H 1.081049 0.000000 8 C 1.488848 2.221958 0.000000 9 H 2.095156 2.855504 1.069037 0.000000 10 H 2.149426 2.429942 1.086450 1.772850 0.000000 11 C 2.459055 3.323090 1.579052 2.204225 2.166241 12 H 3.024816 3.709672 2.364474 3.167257 2.638543 13 H 3.280968 4.065823 1.981030 2.299439 2.215079 14 C 2.961729 4.011518 2.491797 2.652604 3.409163 15 H 3.637527 4.697667 2.875385 2.649762 3.741461 16 H 3.823637 4.822413 3.471622 3.742623 4.297526 11 12 13 14 15 11 C 0.000000 12 H 1.041208 0.000000 13 H 1.140068 1.646951 0.000000 14 C 1.502373 2.174400 2.167104 0.000000 15 H 2.115782 2.906857 2.238038 1.104920 0.000000 16 H 2.179364 2.396357 2.795149 1.106115 1.759253 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 -0.596083 1.306105 0.217511 2 1 0 -1.018103 2.170238 -0.331085 3 1 0 -0.663820 1.567884 1.291236 4 6 0 0.844878 1.174868 -0.202402 5 1 0 1.286504 2.056353 -0.656397 6 6 0 1.499142 0.008702 -0.089490 7 1 0 2.528008 -0.147535 -0.382222 8 6 0 0.708308 -1.153230 0.401595 9 1 0 0.517526 -1.025405 1.445676 10 1 0 1.209780 -2.099072 0.216439 11 6 0 -0.635277 -1.164621 -0.427896 12 1 0 -0.776412 -1.485222 -1.408411 13 1 0 -1.002241 -2.105967 0.100272 14 6 0 -1.460780 0.010309 0.013926 15 1 0 -1.975419 -0.277692 0.948297 16 1 0 -2.266954 0.253625 -0.703271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7583236 4.5274452 2.6404870 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 146.9999040467 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: "H:\TSLAB\exercise\1\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976424 -0.003282 0.014868 0.215323 Ang= -24.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.242695757814E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005731549 0.001960903 -0.001839174 2 1 0.005849081 0.000328789 -0.000008998 3 1 -0.003540267 0.000365386 0.000299094 4 6 0.001352803 0.002192384 -0.002090172 5 1 -0.001259305 0.000309286 0.003305813 6 6 -0.006226590 -0.011349178 -0.001163464 7 1 -0.000800187 -0.000287883 0.000459318 8 6 -0.007695314 -0.009993359 -0.044689392 9 1 0.007386045 0.002562417 0.017659202 10 1 -0.002222367 0.010476437 0.000750626 11 6 0.020738629 0.042157332 0.060178832 12 1 -0.019320735 -0.000964175 -0.028870796 13 1 0.013822377 -0.010351043 -0.005839257 14 6 -0.011407730 -0.023929292 -0.000421577 15 1 -0.002435096 -0.005164346 0.003812578 16 1 0.000027106 0.001686342 -0.001542632 ------------------------------------------------------------------- Cartesian Forces: Max 0.060178832 RMS 0.015172093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023341974 RMS 0.006072120 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.12D-02 DEPred=-6.47D-02 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 8.41D-01 DXNew= 1.4270D+00 2.5234D+00 Trust test= 7.91D-01 RLast= 8.41D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00685 0.01290 0.01370 0.01888 Eigenvalues --- 0.02598 0.02871 0.03377 0.04581 0.04896 Eigenvalues --- 0.05199 0.05613 0.05878 0.06491 0.07355 Eigenvalues --- 0.08286 0.08684 0.09283 0.09789 0.09887 Eigenvalues --- 0.11751 0.12708 0.15943 0.15979 0.17971 Eigenvalues --- 0.18548 0.21894 0.27487 0.29150 0.30943 Eigenvalues --- 0.32072 0.32467 0.32616 0.32845 0.32986 Eigenvalues --- 0.33005 0.33054 0.33166 0.35467 0.35495 Eigenvalues --- 0.54792 1.81692 RFO step: Lambda=-6.33007552D-03 EMin= 3.31075066D-03 Quartic linear search produced a step of 0.30557. Iteration 1 RMS(Cart)= 0.04489018 RMS(Int)= 0.00464940 Iteration 2 RMS(Cart)= 0.00272214 RMS(Int)= 0.00415882 Iteration 3 RMS(Cart)= 0.00000777 RMS(Int)= 0.00415881 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00415881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09221 -0.00065 0.00043 -0.00013 0.00030 2.09251 R2 2.09240 0.00039 -0.00221 -0.00034 -0.00256 2.08984 R3 2.84711 0.00141 -0.00007 -0.00644 -0.00673 2.84038 R4 2.96888 -0.00915 0.01625 -0.00451 0.01183 2.98071 R5 2.05117 -0.00022 0.00008 -0.00096 -0.00088 2.05029 R6 2.53586 -0.00231 0.00397 0.00119 0.00485 2.54071 R7 2.04289 0.00030 -0.00162 -0.00146 -0.00308 2.03981 R8 2.81351 0.00888 -0.00745 -0.02299 -0.03052 2.78299 R9 2.02019 0.01840 -0.02150 0.01184 -0.00965 2.01053 R10 2.05309 0.00958 -0.01146 -0.00267 -0.01413 2.03896 R11 2.98398 -0.00630 -0.09068 0.07286 -0.01764 2.96633 R12 1.96760 0.02334 -0.03222 0.02201 -0.01021 1.95739 R13 2.15442 0.00106 0.00601 -0.02641 -0.02040 2.13402 R14 2.83907 0.01985 -0.02055 0.01696 -0.00328 2.83579 R15 2.08800 0.00100 -0.00001 0.00313 0.00312 2.09112 R16 2.09026 -0.00022 -0.00034 -0.00018 -0.00051 2.08974 A1 1.84695 0.00051 -0.00126 0.00338 0.00178 1.84873 A2 1.86967 0.00051 -0.01014 0.01110 0.00231 1.87198 A3 1.94953 -0.00346 0.00712 -0.00970 -0.00215 1.94738 A4 1.92770 0.00030 0.00239 -0.00928 -0.00662 1.92108 A5 1.86188 0.00099 -0.00811 0.00088 -0.00608 1.85580 A6 2.00252 0.00110 0.00947 0.00324 0.00997 2.01249 A7 2.02080 -0.00210 -0.00290 -0.00748 -0.00853 2.01227 A8 2.11596 0.00452 0.00154 0.01616 0.01368 2.12964 A9 2.14428 -0.00245 0.00079 -0.00797 -0.00528 2.13900 A10 2.17345 -0.00086 0.00059 -0.01418 -0.01175 2.16170 A11 2.03419 0.00046 -0.00334 0.03374 0.02662 2.06081 A12 2.07380 0.00041 0.00238 -0.01870 -0.01449 2.05931 A13 1.90035 -0.00017 0.00121 0.00861 0.01295 1.91330 A14 1.95847 0.00200 0.00511 0.01592 0.02005 1.97852 A15 1.85910 0.00034 0.04760 -0.00818 0.03738 1.89648 A16 1.93148 -0.00203 0.00949 0.01470 0.02077 1.95225 A17 1.94127 -0.00438 -0.05835 -0.05316 -0.11118 1.83009 A18 1.87228 0.00427 -0.00237 0.01985 0.01395 1.88623 A19 2.22970 -0.01491 -0.07682 -0.07981 -0.15263 2.07706 A20 1.60728 0.01307 0.07511 0.01143 0.08834 1.69562 A21 1.88326 0.00407 0.04106 0.03272 0.06446 1.94772 A22 1.70964 0.00019 -0.01087 0.00542 0.01076 1.72041 A23 2.03003 0.00352 0.00446 0.01257 0.00528 2.03532 A24 1.90989 -0.00186 -0.00237 0.04005 0.02215 1.93204 A25 1.96137 -0.00018 -0.00128 0.00780 0.00450 1.96586 A26 1.94095 -0.00066 0.00357 -0.01948 -0.01543 1.92551 A27 1.87940 -0.00224 -0.00127 0.00309 0.00254 1.88194 A28 1.87630 0.00134 -0.00687 0.01318 0.00756 1.88386 A29 1.96256 0.00147 0.00738 -0.01341 -0.00602 1.95654 A30 1.84022 0.00032 -0.00134 0.00807 0.00644 1.84667 D1 0.33003 0.00404 0.00536 0.04559 0.05101 0.38103 D2 -2.74314 0.00468 0.01895 0.03464 0.05325 -2.68990 D3 -1.67353 0.00300 0.01128 0.04020 0.05102 -1.62251 D4 1.53649 0.00364 0.02487 0.02926 0.05326 1.58975 D5 2.50481 0.00070 0.01347 0.04378 0.05700 2.56181 D6 -0.56836 0.00134 0.02706 0.03283 0.05924 -0.50912 D7 2.24053 0.00275 0.01804 0.00348 0.02060 2.26113 D8 -1.93823 0.00388 0.01086 0.01204 0.02247 -1.91576 D9 0.06973 0.00262 0.01043 0.01310 0.02342 0.09315 D10 -2.03228 0.00215 0.01565 0.00300 0.01811 -2.01418 D11 0.07214 0.00327 0.00846 0.01155 0.01998 0.09212 D12 2.08011 0.00201 0.00803 0.01261 0.02093 2.10103 D13 0.10846 0.00398 0.01900 -0.00612 0.01158 0.12005 D14 2.21289 0.00511 0.01182 0.00244 0.01346 2.22634 D15 -2.06233 0.00384 0.01139 0.00350 0.01440 -2.04793 D16 3.13117 -0.00003 -0.00836 -0.00728 -0.01531 3.11586 D17 0.05397 -0.00028 0.00034 -0.02263 -0.02249 0.03148 D18 0.06293 0.00062 0.00626 -0.01913 -0.01285 0.05008 D19 -3.01427 0.00036 0.01496 -0.03448 -0.02004 -3.03430 D20 -1.26675 0.00124 0.00923 0.02280 0.03252 -1.23423 D21 2.87217 0.00260 -0.00675 -0.01265 -0.01831 2.85386 D22 0.82828 -0.00385 -0.03179 -0.04028 -0.07176 0.75653 D23 1.93538 0.00105 0.01744 0.00833 0.02578 1.96116 D24 -0.20888 0.00241 0.00146 -0.02712 -0.02505 -0.23393 D25 -2.25277 -0.00404 -0.02358 -0.05475 -0.07850 -2.33127 D26 1.34137 -0.00078 -0.02275 0.02138 0.01040 1.35177 D27 3.11702 0.00694 0.03504 0.02162 0.04929 -3.11688 D28 -1.22541 0.01034 0.05021 0.07373 0.12690 -1.09851 D29 -2.87343 -0.00318 -0.01850 -0.00234 -0.01333 -2.88676 D30 -1.09778 0.00454 0.03928 -0.00210 0.02556 -1.07222 D31 0.84298 0.00795 0.05446 0.05001 0.10317 0.94614 D32 -0.75898 -0.00556 -0.04992 -0.00334 -0.04294 -0.80193 D33 1.01666 0.00217 0.00786 -0.00310 -0.00405 1.01262 D34 2.95742 0.00557 0.02303 0.04901 0.07356 3.03098 D35 0.72371 -0.00664 -0.05003 -0.03613 -0.08998 0.63373 D36 -1.41760 -0.00662 -0.04887 -0.02575 -0.07869 -1.49628 D37 2.84779 -0.00863 -0.04722 -0.03622 -0.08779 2.75999 D38 -1.91774 0.01001 0.03373 0.04521 0.08329 -1.83445 D39 2.22414 0.01003 0.03489 0.05559 0.09458 2.31873 D40 0.20634 0.00802 0.03654 0.04512 0.08548 0.29182 D41 2.44971 0.00904 0.04633 0.00540 0.05186 2.50157 D42 0.30841 0.00906 0.04749 0.01578 0.06315 0.37156 D43 -1.70939 0.00705 0.04914 0.00531 0.05405 -1.65535 Item Value Threshold Converged? Maximum Force 0.023342 0.000450 NO RMS Force 0.006072 0.000300 NO Maximum Displacement 0.153058 0.001800 NO RMS Displacement 0.044404 0.001200 NO Predicted change in Energy=-9.388253D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112539 -1.436623 0.321368 2 1 0 -0.179534 -2.467023 -0.078532 3 1 0 -0.145679 -1.535683 1.422321 4 6 0 -1.322397 -0.689658 -0.165953 5 1 0 -2.164725 -1.309540 -0.454720 6 6 0 -1.324062 0.646889 -0.311855 7 1 0 -2.167523 1.210507 -0.680714 8 6 0 -0.080001 1.377841 -0.017136 9 1 0 0.100413 1.367947 1.031338 10 1 0 -0.067363 2.379724 -0.417445 11 6 0 1.125599 0.589151 -0.640439 12 1 0 1.296825 0.656782 -1.659752 13 1 0 1.944611 1.281095 -0.285905 14 6 0 1.275096 -0.770090 -0.022358 15 1 0 1.887177 -0.662668 0.893240 16 1 0 1.831982 -1.465900 -0.677045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107309 0.000000 3 H 1.105897 1.766663 0.000000 4 C 1.503062 2.114901 2.150125 0.000000 5 H 2.197711 2.328577 2.766039 1.084968 0.000000 6 C 2.491943 3.325783 3.026479 1.344488 2.134184 7 H 3.497774 4.223618 4.006516 2.142392 2.530161 8 C 2.834934 3.846642 3.250380 2.416661 3.429223 9 H 2.900865 4.002147 2.940152 2.773380 3.808957 10 H 3.887465 4.859877 4.326810 3.325577 4.243935 11 C 2.561604 3.370358 3.222738 2.802352 3.803387 12 H 3.208346 3.799744 4.048073 3.302221 4.159430 13 H 3.462172 4.313165 3.901485 3.817277 4.860714 14 C 1.577322 2.235774 2.166063 2.602703 3.508606 15 H 2.219213 2.910555 2.274771 3.379939 4.318953 16 H 2.186057 2.325223 2.885021 3.288446 4.005939 6 7 8 9 10 6 C 0.000000 7 H 1.079421 0.000000 8 C 1.472697 2.196835 0.000000 9 H 2.086437 2.845952 1.063929 0.000000 10 H 2.143165 2.418068 1.078970 1.775053 0.000000 11 C 2.472274 3.351471 1.569716 2.110063 2.163108 12 H 2.947197 3.642367 2.261363 3.029707 2.524453 13 H 3.329732 4.131647 2.044664 2.267981 2.296155 14 C 2.974434 4.025894 2.539670 2.657322 3.446682 15 H 3.671409 4.735684 2.976953 2.708319 3.846332 16 H 3.815476 4.812401 3.489702 3.734648 4.296944 11 12 13 14 15 11 C 0.000000 12 H 1.035805 0.000000 13 H 1.129275 1.642209 0.000000 14 C 1.500637 2.171980 2.173722 0.000000 15 H 2.121137 2.933809 2.274181 1.106572 0.000000 16 H 2.173374 2.399560 2.776988 1.105843 1.764660 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 -0.852619 1.172469 0.196597 2 1 0 -1.421471 1.927714 -0.379725 3 1 0 -1.000474 1.429284 1.262051 4 6 0 0.595695 1.326157 -0.174837 5 1 0 0.869162 2.292894 -0.584462 6 6 0 1.467226 0.306517 -0.083097 7 1 0 2.507274 0.377344 -0.363155 8 6 0 0.958288 -1.002585 0.359702 9 1 0 0.710090 -0.958441 1.393333 10 1 0 1.629999 -1.818527 0.142400 11 6 0 -0.402859 -1.285017 -0.369351 12 1 0 -0.388436 -1.595806 -1.357326 13 1 0 -0.618981 -2.280899 0.117241 14 6 0 -1.448558 -0.274983 0.002477 15 1 0 -1.937198 -0.617600 0.934329 16 1 0 -2.253002 -0.211307 -0.753634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7415847 4.5293074 2.5927418 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 146.8924806524 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: "H:\TSLAB\exercise\1\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995004 -0.000131 0.002062 -0.099812 Ang= -11.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.143592812699E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 1.0007 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 0.009396423 0.003887230 -0.001506837 2 1 0.005841752 0.000547919 -0.000140887 3 1 -0.003250551 -0.000052923 0.001270041 4 6 0.001975068 0.005401675 -0.003988782 5 1 -0.001808802 0.000330050 0.002866920 6 6 -0.012625411 -0.018270147 -0.003482586 7 1 -0.003044784 0.000281048 0.000013988 8 6 0.011526252 -0.014791250 -0.028043859 9 1 0.001243403 0.008296713 0.025605586 10 1 -0.002503936 0.013240026 -0.001131182 11 6 0.013134746 0.038184394 0.039817925 12 1 -0.011480823 -0.003951185 -0.034059311 13 1 0.009854310 -0.008288169 -0.001108036 14 6 -0.015785292 -0.021948605 0.002792120 15 1 -0.002352178 -0.004521861 0.002173100 16 1 -0.000120176 0.001655085 -0.001078201 ------------------------------------------------------------------- Cartesian Forces: Max 0.039817925 RMS 0.013100884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031361179 RMS 0.006332706 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -9.91D-03 DEPred=-9.39D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.28D-01 DXNew= 2.4000D+00 1.2846D+00 Trust test= 1.06D+00 RLast= 4.28D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00317 0.00652 0.01281 0.01357 0.01878 Eigenvalues --- 0.02627 0.02888 0.03383 0.04526 0.04962 Eigenvalues --- 0.05258 0.05555 0.06170 0.06329 0.07403 Eigenvalues --- 0.08075 0.08718 0.09688 0.09864 0.10151 Eigenvalues --- 0.11672 0.12641 0.15946 0.15990 0.18750 Eigenvalues --- 0.18846 0.21865 0.27734 0.29502 0.30928 Eigenvalues --- 0.31773 0.32469 0.32607 0.32834 0.32895 Eigenvalues --- 0.33000 0.33006 0.33098 0.35474 0.35535 Eigenvalues --- 0.54978 1.53336 RFO step: Lambda=-4.70433918D-03 EMin= 3.17070255D-03 Quartic linear search produced a step of 0.58369. Iteration 1 RMS(Cart)= 0.03962174 RMS(Int)= 0.00233362 Iteration 2 RMS(Cart)= 0.00180157 RMS(Int)= 0.00176966 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00176965 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00176965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09251 -0.00081 0.00017 0.00050 0.00068 2.09319 R2 2.08984 0.00137 -0.00149 0.00297 0.00148 2.09132 R3 2.84038 0.00086 -0.00393 -0.00960 -0.01374 2.82663 R4 2.98071 -0.01301 0.00690 -0.00831 -0.00128 2.97943 R5 2.05029 0.00045 -0.00051 0.00243 0.00191 2.05221 R6 2.54071 -0.00605 0.00283 -0.00514 -0.00239 2.53832 R7 2.03981 0.00252 -0.00180 0.00560 0.00380 2.04361 R8 2.78299 0.01906 -0.01781 0.00651 -0.01117 2.77182 R9 2.01053 0.02537 -0.00564 0.02390 0.01827 2.02880 R10 2.03896 0.01268 -0.00825 -0.00120 -0.00945 2.02951 R11 2.96633 -0.00022 -0.01030 -0.01782 -0.02834 2.93799 R12 1.95739 0.03136 -0.00596 0.03252 0.02657 1.98395 R13 2.13402 0.00172 -0.01191 -0.02689 -0.03879 2.09523 R14 2.83579 0.01840 -0.00191 -0.02031 -0.02197 2.81382 R15 2.09112 0.00006 0.00182 -0.00201 -0.00019 2.09093 R16 2.08974 -0.00046 -0.00030 -0.00180 -0.00210 2.08764 A1 1.84873 0.00041 0.00104 0.00038 0.00128 1.85000 A2 1.87198 0.00140 0.00135 0.01055 0.01296 1.88494 A3 1.94738 -0.00459 -0.00125 -0.00624 -0.00742 1.93996 A4 1.92108 -0.00022 -0.00387 -0.00825 -0.01235 1.90873 A5 1.85580 0.00200 -0.00355 0.00918 0.00625 1.86204 A6 2.01249 0.00094 0.00582 -0.00561 -0.00109 2.01141 A7 2.01227 -0.00095 -0.00498 0.00351 -0.00034 2.01193 A8 2.12964 0.00295 0.00799 -0.00379 0.00192 2.13157 A9 2.13900 -0.00200 -0.00308 0.00058 -0.00134 2.13766 A10 2.16170 -0.00163 -0.00686 -0.01233 -0.01829 2.14342 A11 2.06081 0.00043 0.01554 0.02028 0.03381 2.09463 A12 2.05931 0.00124 -0.00846 -0.00715 -0.01470 2.04461 A13 1.91330 -0.00188 0.00756 -0.00195 0.00622 1.91952 A14 1.97852 0.00151 0.01170 -0.00943 0.00215 1.98067 A15 1.89648 -0.00356 0.02182 -0.01122 0.00836 1.90484 A16 1.95225 -0.00417 0.01212 -0.00883 0.00243 1.95468 A17 1.83009 0.00532 -0.06489 0.03367 -0.03057 1.79952 A18 1.88623 0.00316 0.00814 0.00105 0.00891 1.89514 A19 2.07706 -0.00369 -0.08909 -0.01680 -0.10570 1.97136 A20 1.69562 0.00974 0.05156 0.00554 0.05629 1.75191 A21 1.94772 -0.00289 0.03763 0.00873 0.04081 1.98853 A22 1.72041 0.00219 0.00628 0.02756 0.04045 1.76085 A23 2.03532 0.00005 0.00308 -0.02161 -0.02399 2.01133 A24 1.93204 -0.00250 0.01293 0.00920 0.01560 1.94764 A25 1.96586 0.00383 0.00262 0.01711 0.01897 1.98483 A26 1.92551 -0.00146 -0.00901 -0.00405 -0.01330 1.91222 A27 1.88194 -0.00330 0.00148 0.01017 0.01256 1.89450 A28 1.88386 0.00017 0.00441 -0.00381 0.00151 1.88537 A29 1.95654 -0.00025 -0.00351 -0.02418 -0.02818 1.92836 A30 1.84667 0.00080 0.00376 0.00382 0.00742 1.85408 D1 0.38103 0.00355 0.02977 0.04566 0.07530 0.45633 D2 -2.68990 0.00349 0.03108 0.04097 0.07157 -2.61832 D3 -1.62251 0.00241 0.02978 0.04366 0.07314 -1.54936 D4 1.58975 0.00234 0.03109 0.03898 0.06942 1.65917 D5 2.56181 -0.00070 0.03327 0.04185 0.07508 2.63688 D6 -0.50912 -0.00076 0.03458 0.03716 0.07135 -0.43777 D7 2.26113 0.00176 0.01202 -0.00867 0.00270 2.26383 D8 -1.91576 0.00354 0.01312 -0.00479 0.00799 -1.90777 D9 0.09315 0.00188 0.01367 0.00330 0.01670 0.10985 D10 -2.01418 0.00106 0.01057 -0.00613 0.00400 -2.01018 D11 0.09212 0.00285 0.01166 -0.00225 0.00929 0.10141 D12 2.10103 0.00119 0.01221 0.00584 0.01800 2.11903 D13 0.12005 0.00288 0.00676 -0.01348 -0.00788 0.11217 D14 2.22634 0.00467 0.00785 -0.00961 -0.00258 2.22376 D15 -2.04793 0.00301 0.00840 -0.00151 0.00613 -2.04180 D16 3.11586 0.00011 -0.00894 -0.01044 -0.01918 3.09668 D17 0.03148 -0.00082 -0.01313 -0.02720 -0.04019 -0.00871 D18 0.05008 -0.00002 -0.00750 -0.01556 -0.02323 0.02685 D19 -3.03430 -0.00095 -0.01170 -0.03233 -0.04424 -3.07854 D20 -1.23423 -0.00290 0.01898 -0.03450 -0.01504 -1.24928 D21 2.85386 0.00297 -0.01069 -0.01420 -0.02488 2.82899 D22 0.75653 0.00048 -0.04188 -0.00167 -0.04353 0.71300 D23 1.96116 -0.00368 0.01505 -0.05003 -0.03466 1.92651 D24 -0.23393 0.00219 -0.01462 -0.02973 -0.04449 -0.27842 D25 -2.33127 -0.00030 -0.04582 -0.01720 -0.06314 -2.39441 D26 1.35177 -0.00223 0.00607 -0.02193 -0.01183 1.33994 D27 -3.11688 0.00523 0.02877 0.00927 0.03459 -3.08228 D28 -1.09851 0.00634 0.07407 0.02526 0.09978 -0.99873 D29 -2.88676 -0.00334 -0.00778 -0.01212 -0.01651 -2.90327 D30 -1.07222 0.00412 0.01492 0.01909 0.02991 -1.04231 D31 0.94614 0.00522 0.06022 0.03508 0.09510 1.04125 D32 -0.80193 -0.00385 -0.02506 -0.00419 -0.02537 -0.82729 D33 1.01262 0.00361 -0.00236 0.02702 0.02105 1.03367 D34 3.03098 0.00472 0.04294 0.04301 0.08625 3.11722 D35 0.63373 -0.00243 -0.05252 -0.00142 -0.05603 0.57769 D36 -1.49628 -0.00317 -0.04593 -0.00467 -0.05258 -1.54886 D37 2.75999 -0.00411 -0.05124 0.00655 -0.04690 2.71310 D38 -1.83445 0.00748 0.04862 0.04287 0.09235 -1.74210 D39 2.31873 0.00674 0.05521 0.03962 0.09580 2.41453 D40 0.29182 0.00579 0.04989 0.05084 0.10148 0.39330 D41 2.50157 0.00638 0.03027 0.01456 0.04495 2.54652 D42 0.37156 0.00563 0.03686 0.01132 0.04841 0.41997 D43 -1.65535 0.00469 0.03155 0.02254 0.05409 -1.60126 Item Value Threshold Converged? Maximum Force 0.031361 0.000450 NO RMS Force 0.006333 0.000300 NO Maximum Displacement 0.141373 0.001800 NO RMS Displacement 0.039416 0.001200 NO Predicted change in Energy=-3.877408D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112846 -1.452433 0.306579 2 1 0 -0.165442 -2.469980 -0.127885 3 1 0 -0.154588 -1.586949 1.404260 4 6 0 -1.319660 -0.693554 -0.146291 5 1 0 -2.185941 -1.301932 -0.388755 6 6 0 -1.303385 0.638718 -0.316683 7 1 0 -2.156905 1.193175 -0.682163 8 6 0 -0.077910 1.398043 -0.046328 9 1 0 0.103299 1.437715 1.011120 10 1 0 -0.072656 2.375045 -0.492257 11 6 0 1.144314 0.601516 -0.583788 12 1 0 1.246663 0.663296 -1.626823 13 1 0 1.972882 1.259663 -0.252670 14 6 0 1.271013 -0.768054 -0.013370 15 1 0 1.872990 -0.698977 0.912446 16 1 0 1.836055 -1.422540 -0.700977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107668 0.000000 3 H 1.106680 1.768426 0.000000 4 C 1.495790 2.118548 2.135358 0.000000 5 H 2.191772 2.348362 2.724433 1.085981 0.000000 6 C 2.485709 3.315805 3.038909 1.343223 2.133125 7 H 3.486406 4.206168 4.011424 2.132577 2.512467 8 C 2.872452 3.869874 3.319678 2.434485 3.442516 9 H 2.982625 4.079171 3.060990 2.811890 3.834832 10 H 3.910159 4.859593 4.393277 3.330318 4.242269 11 C 2.567472 3.370074 3.229375 2.817762 3.840802 12 H 3.172163 3.749437 4.026732 3.258686 4.144599 13 H 3.466769 4.300958 3.921064 3.829779 4.886317 14 C 1.576644 2.230038 2.170852 2.595150 3.518021 15 H 2.208691 2.893777 2.267476 3.363624 4.304835 16 H 2.194146 2.330570 2.902019 3.285976 4.035899 6 7 8 9 10 6 C 0.000000 7 H 1.081432 0.000000 8 C 1.466784 2.183684 0.000000 9 H 2.092897 2.834701 1.073595 0.000000 10 H 2.135499 2.403534 1.073970 1.780362 0.000000 11 C 2.462511 3.355263 1.554719 2.080065 2.152858 12 H 2.867022 3.571755 2.189135 2.977540 2.440887 13 H 3.335206 4.152593 2.065787 2.263671 2.342158 14 C 2.949327 4.005537 2.551991 2.697879 3.451645 15 H 3.659172 4.728960 3.020389 2.776147 3.899786 16 H 3.775255 4.773473 3.470954 3.756964 4.255396 11 12 13 14 15 11 C 0.000000 12 H 1.049863 0.000000 13 H 1.108747 1.664735 0.000000 14 C 1.489011 2.156985 2.159056 0.000000 15 H 2.112100 2.948891 2.281172 1.106473 0.000000 16 H 2.142205 2.356965 2.722850 1.104730 1.768627 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 -1.253313 0.754151 0.177246 2 1 0 -2.060606 1.209295 -0.429426 3 1 0 -1.519385 0.948249 1.233783 4 6 0 0.024471 1.459535 -0.149997 5 1 0 -0.086922 2.479558 -0.505664 6 6 0 1.216960 0.844825 -0.084051 7 1 0 2.143150 1.331896 -0.356869 8 6 0 1.296272 -0.560122 0.329819 9 1 0 1.089932 -0.645414 1.379940 10 1 0 2.222367 -1.033511 0.062117 11 6 0 0.128387 -1.350912 -0.324283 12 1 0 0.294945 -1.562391 -1.339047 13 1 0 0.287101 -2.351180 0.126931 14 6 0 -1.221582 -0.812035 -0.001252 15 1 0 -1.570524 -1.298131 0.929464 16 1 0 -1.947235 -1.091025 -0.786123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7133703 4.5898574 2.5777593 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 146.9950564512 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: "H:\TSLAB\exercise\1\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979944 -0.001043 0.000392 -0.199271 Ang= -22.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.902065814458E-02 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 1.0004 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 0.012518366 0.003011975 0.000194599 2 1 0.004854983 0.000807205 -0.000138453 3 1 -0.001988675 -0.000628580 0.001391267 4 6 0.000758354 0.005855844 -0.005872385 5 1 -0.001424744 0.000615613 0.002085486 6 6 -0.019431113 -0.016894134 -0.003440084 7 1 -0.003428927 0.000590770 0.000087575 8 6 0.015009053 -0.015652244 -0.011555624 9 1 -0.002790309 0.010575677 0.022439510 10 1 -0.002557832 0.015747297 -0.002619578 11 6 0.006768980 0.036724051 0.015240578 12 1 -0.005979858 -0.004585756 -0.029467007 13 1 0.013125075 -0.003057444 0.001574675 14 6 -0.014179516 -0.027101219 0.008023040 15 1 -0.001290366 -0.004738522 0.002292706 16 1 0.000036530 -0.001270533 -0.000236303 ------------------------------------------------------------------- Cartesian Forces: Max 0.036724051 RMS 0.011378537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028422527 RMS 0.006700087 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 7 8 DE= -5.34D-03 DEPred=-3.88D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-01 DXNew= 2.4000D+00 1.1538D+00 Trust test= 1.38D+00 RLast= 3.85D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00305 0.00598 0.01275 0.01329 0.01857 Eigenvalues --- 0.02258 0.02866 0.03389 0.04371 0.04712 Eigenvalues --- 0.04964 0.05601 0.06170 0.06549 0.07661 Eigenvalues --- 0.08369 0.08896 0.09718 0.09868 0.11076 Eigenvalues --- 0.11700 0.12632 0.15960 0.16000 0.19062 Eigenvalues --- 0.19122 0.21885 0.27920 0.29780 0.30646 Eigenvalues --- 0.32208 0.32410 0.32486 0.32724 0.32943 Eigenvalues --- 0.32997 0.33016 0.33292 0.35474 0.35521 Eigenvalues --- 0.55238 1.10096 RFO step: Lambda=-5.36781923D-03 EMin= 3.05128421D-03 Quartic linear search produced a step of 0.60844. Iteration 1 RMS(Cart)= 0.04758150 RMS(Int)= 0.00189043 Iteration 2 RMS(Cart)= 0.00174397 RMS(Int)= 0.00119638 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00119638 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00119638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09319 -0.00092 0.00041 -0.00018 0.00024 2.09342 R2 2.09132 0.00153 0.00090 0.00336 0.00426 2.09558 R3 2.82663 0.00485 -0.00836 0.00893 0.00010 2.82673 R4 2.97943 -0.01352 -0.00078 -0.00912 -0.00992 2.96951 R5 2.05221 0.00033 0.00116 0.00149 0.00266 2.05486 R6 2.53832 -0.00447 -0.00146 0.00002 -0.00158 2.53675 R7 2.04361 0.00298 0.00231 0.00741 0.00973 2.05334 R8 2.77182 0.02361 -0.00680 0.01415 0.00770 2.77952 R9 2.02880 0.02202 0.01111 0.01155 0.02267 2.05147 R10 2.02951 0.01540 -0.00575 0.00806 0.00231 2.03182 R11 2.93799 0.00972 -0.01724 0.07831 0.06096 2.99896 R12 1.98395 0.02842 0.01616 0.02556 0.04172 2.02568 R13 2.09523 0.00846 -0.02360 -0.00848 -0.03208 2.06315 R14 2.81382 0.02823 -0.01337 0.03300 0.02002 2.83384 R15 2.09093 0.00092 -0.00011 0.00346 0.00335 2.09428 R16 2.08764 0.00092 -0.00128 0.00440 0.00312 2.09076 A1 1.85000 0.00051 0.00078 -0.00523 -0.00455 1.84545 A2 1.88494 0.00116 0.00788 0.00431 0.01323 1.89817 A3 1.93996 -0.00514 -0.00452 -0.00986 -0.01405 1.92592 A4 1.90873 -0.00085 -0.00751 -0.00402 -0.01176 1.89696 A5 1.86204 0.00145 0.00380 0.00285 0.00699 1.86903 A6 2.01141 0.00272 -0.00066 0.01056 0.00864 2.02004 A7 2.01193 -0.00113 -0.00021 -0.00175 -0.00094 2.01099 A8 2.13157 0.00378 0.00117 0.01009 0.00923 2.14079 A9 2.13766 -0.00259 -0.00082 -0.00813 -0.00794 2.12972 A10 2.14342 -0.00077 -0.01113 -0.01035 -0.02092 2.12249 A11 2.09463 -0.00114 0.02057 0.01702 0.03634 2.13097 A12 2.04461 0.00193 -0.00895 -0.00689 -0.01528 2.02932 A13 1.91952 -0.00290 0.00378 -0.00480 -0.00008 1.91944 A14 1.98067 0.00066 0.00131 0.00929 0.01062 1.99129 A15 1.90484 -0.00313 0.00509 0.00287 0.00565 1.91049 A16 1.95468 -0.00463 0.00148 -0.01245 -0.01121 1.94347 A17 1.79952 0.00841 -0.01860 0.00204 -0.01608 1.78344 A18 1.89514 0.00237 0.00542 0.00283 0.00892 1.90406 A19 1.97136 0.00183 -0.06431 -0.00674 -0.07338 1.89799 A20 1.75191 0.00918 0.03425 0.02224 0.05611 1.80803 A21 1.98853 -0.00700 0.02483 -0.00107 0.01907 2.00760 A22 1.76085 0.00137 0.02461 0.01099 0.03978 1.80063 A23 2.01133 -0.00083 -0.01459 -0.02999 -0.04784 1.96349 A24 1.94764 -0.00219 0.00949 0.01546 0.02114 1.96878 A25 1.98483 0.00364 0.01154 0.01302 0.02415 2.00898 A26 1.91222 -0.00209 -0.00809 -0.01217 -0.02106 1.89116 A27 1.89450 -0.00374 0.00764 -0.00293 0.00588 1.90038 A28 1.88537 0.00119 0.00092 0.00779 0.00958 1.89494 A29 1.92836 0.00052 -0.01715 -0.00437 -0.02208 1.90629 A30 1.85408 0.00029 0.00451 -0.00247 0.00197 1.85605 D1 0.45633 0.00260 0.04582 0.03450 0.08026 0.53659 D2 -2.61832 0.00172 0.04355 0.03125 0.07453 -2.54379 D3 -1.54936 0.00181 0.04450 0.04045 0.08476 -1.46460 D4 1.65917 0.00093 0.04224 0.03721 0.07903 1.73820 D5 2.63688 -0.00129 0.04568 0.03257 0.07869 2.71558 D6 -0.43777 -0.00216 0.04341 0.02933 0.07296 -0.36481 D7 2.26383 0.00095 0.00164 -0.01611 -0.01479 2.24904 D8 -1.90777 0.00343 0.00486 -0.00611 -0.00164 -1.90940 D9 0.10985 0.00056 0.01016 -0.01728 -0.00746 0.10240 D10 -2.01018 -0.00025 0.00243 -0.02576 -0.02345 -2.03363 D11 0.10141 0.00222 0.00565 -0.01575 -0.01029 0.09112 D12 2.11903 -0.00064 0.01095 -0.02693 -0.01612 2.10292 D13 0.11217 0.00148 -0.00479 -0.02201 -0.02775 0.08442 D14 2.22376 0.00396 -0.00157 -0.01200 -0.01459 2.20917 D15 -2.04180 0.00109 0.00373 -0.02318 -0.02041 -2.06222 D16 3.09668 0.00069 -0.01167 -0.01368 -0.02525 3.07144 D17 -0.00871 -0.00016 -0.02445 -0.00585 -0.02978 -0.03850 D18 0.02685 -0.00033 -0.01413 -0.01747 -0.03169 -0.00484 D19 -3.07854 -0.00118 -0.02692 -0.00964 -0.03623 -3.11477 D20 -1.24928 -0.00479 -0.00915 -0.04029 -0.04950 -1.29878 D21 2.82899 0.00322 -0.01514 -0.02694 -0.04263 2.78635 D22 0.71300 0.00199 -0.02649 -0.03885 -0.06560 0.64739 D23 1.92651 -0.00554 -0.02109 -0.03278 -0.05362 1.87288 D24 -0.27842 0.00247 -0.02707 -0.01944 -0.04676 -0.32517 D25 -2.39441 0.00123 -0.03842 -0.03134 -0.06972 -2.46413 D26 1.33994 -0.00277 -0.00720 0.00676 0.00092 1.34085 D27 -3.08228 0.00392 0.02105 0.02810 0.04660 -3.03569 D28 -0.99873 0.00371 0.06071 0.05957 0.11971 -0.87902 D29 -2.90327 -0.00320 -0.01005 0.00355 -0.00488 -2.90815 D30 -1.04231 0.00349 0.01820 0.02489 0.04080 -1.00151 D31 1.04125 0.00329 0.05786 0.05636 0.11392 1.15516 D32 -0.82729 -0.00312 -0.01544 -0.00842 -0.02198 -0.84928 D33 1.03367 0.00357 0.01281 0.01292 0.02370 1.05737 D34 3.11722 0.00337 0.05248 0.04440 0.09681 -3.06915 D35 0.57769 -0.00092 -0.03409 -0.02204 -0.05762 0.52007 D36 -1.54886 -0.00149 -0.03199 -0.02067 -0.05376 -1.60262 D37 2.71310 -0.00280 -0.02853 -0.01980 -0.04954 2.66356 D38 -1.74210 0.00456 0.05619 0.02067 0.07597 -1.66613 D39 2.41453 0.00399 0.05829 0.02204 0.07983 2.49435 D40 0.39330 0.00268 0.06175 0.02291 0.08405 0.47735 D41 2.54652 0.00487 0.02735 0.01524 0.04231 2.58883 D42 0.41997 0.00430 0.02945 0.01660 0.04617 0.46614 D43 -1.60126 0.00299 0.03291 0.01748 0.05039 -1.55087 Item Value Threshold Converged? Maximum Force 0.028423 0.000450 NO RMS Force 0.006700 0.000300 NO Maximum Displacement 0.208625 0.001800 NO RMS Displacement 0.047154 0.001200 NO Predicted change in Energy=-3.802701D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108503 -1.470956 0.284705 2 1 0 -0.146303 -2.468193 -0.196225 3 1 0 -0.157659 -1.661317 1.376071 4 6 0 -1.320960 -0.694768 -0.121523 5 1 0 -2.209197 -1.291099 -0.316038 6 6 0 -1.301769 0.634766 -0.305850 7 1 0 -2.175574 1.172879 -0.662994 8 6 0 -0.091682 1.438382 -0.074954 9 1 0 0.082858 1.548115 0.990879 10 1 0 -0.097016 2.392279 -0.571031 11 6 0 1.184598 0.618177 -0.540651 12 1 0 1.242514 0.649217 -1.610578 13 1 0 2.021238 1.246046 -0.227954 14 6 0 1.272698 -0.778359 -0.001443 15 1 0 1.854210 -0.756539 0.941727 16 1 0 1.848429 -1.405879 -0.707726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107793 0.000000 3 H 1.108933 1.767284 0.000000 4 C 1.495840 2.128482 2.128443 0.000000 5 H 2.192294 2.378116 2.684977 1.087387 0.000000 6 C 2.491325 3.312925 3.067546 1.342388 2.128963 7 H 3.487231 4.194428 4.032671 2.124068 2.488513 8 C 2.931533 3.908839 3.423151 2.462443 3.462955 9 H 3.106459 4.194337 3.241399 2.870308 3.875910 10 H 3.956892 4.875150 4.497390 3.351113 4.253657 11 C 2.591872 3.378699 3.266736 2.859601 3.900465 12 H 3.148409 3.694245 4.027297 3.254994 4.165929 13 H 3.490088 4.300559 3.971554 3.866313 4.933704 14 C 1.571397 2.215184 2.173264 2.597781 3.533477 15 H 2.189592 2.868230 2.248309 3.349033 4.287074 16 H 2.195162 2.317131 2.903764 3.300657 4.078102 6 7 8 9 10 6 C 0.000000 7 H 1.086579 0.000000 8 C 1.470858 2.181488 0.000000 9 H 2.105446 2.824290 1.085590 0.000000 10 H 2.147231 2.411596 1.075192 1.784525 0.000000 11 C 2.497484 3.407847 1.586979 2.103379 2.188811 12 H 2.859354 3.585452 2.181973 2.986704 2.431721 13 H 3.379660 4.219934 2.127165 2.309571 2.432807 14 C 2.952535 4.016909 2.604012 2.795157 3.500498 15 H 3.667749 4.747309 3.104483 2.907152 4.001346 16 H 3.774848 4.779602 3.500608 3.837784 4.269595 11 12 13 14 15 11 C 0.000000 12 H 1.071943 0.000000 13 H 1.091771 1.695365 0.000000 14 C 1.499606 2.151325 2.170216 0.000000 15 H 2.129711 2.977345 2.325167 1.108243 0.000000 16 H 2.136677 2.325015 2.700510 1.106383 1.772673 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 -1.366855 0.562406 0.154054 2 1 0 -2.213914 0.868906 -0.490736 3 1 0 -1.703284 0.737720 1.196077 4 6 0 -0.199616 1.453968 -0.129156 5 1 0 -0.453170 2.466413 -0.434242 6 6 0 1.070314 1.021335 -0.083203 7 1 0 1.901796 1.666128 -0.354374 8 6 0 1.412909 -0.357522 0.297330 9 1 0 1.292722 -0.487402 1.368401 10 1 0 2.387670 -0.673414 -0.028388 11 6 0 0.322984 -1.353141 -0.285173 12 1 0 0.503916 -1.487171 -1.333200 13 1 0 0.603320 -2.318385 0.141068 14 6 0 -1.099254 -0.979175 0.008434 15 1 0 -1.408287 -1.477403 0.948897 16 1 0 -1.753664 -1.382618 -0.787220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6466951 4.5338583 2.5198260 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 146.3621880380 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: "H:\TSLAB\exercise\1\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997184 0.001204 -0.002337 -0.074948 Ang= 8.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.465165783757E-02 A.U. after 13 cycles NFock= 12 Conv=0.24D-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 0.010963617 0.004227170 0.001018191 2 1 0.002953944 0.001023475 -0.000471905 3 1 -0.001144170 -0.000576559 0.000749273 4 6 0.003393973 0.005957356 -0.006080815 5 1 -0.000546646 0.000484870 0.001580178 6 6 -0.016412988 -0.012054885 -0.004038028 7 1 -0.002033482 0.000433967 0.001239058 8 6 0.029484437 -0.026903714 -0.003870210 9 1 -0.004289885 0.009818775 0.014571765 10 1 -0.001796177 0.011944112 -0.003862445 11 6 -0.015794081 0.030955742 0.003301672 12 1 -0.002975957 -0.003354140 -0.018393934 13 1 0.011918727 0.000171972 0.004360958 14 6 -0.012569176 -0.017857546 0.008749424 15 1 -0.000667077 -0.002807351 0.000525556 16 1 -0.000485059 -0.001463244 0.000621262 ------------------------------------------------------------------- Cartesian Forces: Max 0.030955742 RMS 0.010281678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018709447 RMS 0.004931928 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -4.37D-03 DEPred=-3.80D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-01 DXNew= 2.4000D+00 1.2140D+00 Trust test= 1.15D+00 RLast= 4.05D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00289 0.00547 0.01233 0.01293 0.01839 Eigenvalues --- 0.02618 0.02795 0.03511 0.04303 0.04445 Eigenvalues --- 0.04923 0.05574 0.06507 0.07033 0.07353 Eigenvalues --- 0.08528 0.09034 0.09892 0.09990 0.11433 Eigenvalues --- 0.12581 0.14148 0.15982 0.16011 0.19332 Eigenvalues --- 0.20342 0.21900 0.28446 0.29548 0.30620 Eigenvalues --- 0.31892 0.32479 0.32706 0.32928 0.32982 Eigenvalues --- 0.33015 0.33189 0.33379 0.35470 0.35514 Eigenvalues --- 0.55691 0.60532 RFO step: Lambda=-8.71668525D-03 EMin= 2.89399881D-03 Quartic linear search produced a step of 0.35691. Iteration 1 RMS(Cart)= 0.04394510 RMS(Int)= 0.00169769 Iteration 2 RMS(Cart)= 0.00139866 RMS(Int)= 0.00066845 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00066844 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09342 -0.00082 0.00008 0.00030 0.00039 2.09381 R2 2.09558 0.00089 0.00152 0.00614 0.00766 2.10324 R3 2.82673 0.00099 0.00003 -0.00044 -0.00084 2.82589 R4 2.96951 -0.01399 -0.00354 -0.04134 -0.04480 2.92471 R5 2.05486 -0.00010 0.00095 0.00316 0.00411 2.05897 R6 2.53675 -0.00642 -0.00056 -0.01173 -0.01249 2.52425 R7 2.05334 0.00144 0.00347 0.00897 0.01244 2.06577 R8 2.77952 0.01634 0.00275 0.02678 0.02978 2.80930 R9 2.05147 0.01461 0.00809 0.04411 0.05220 2.10367 R10 2.03182 0.01239 0.00082 0.02597 0.02680 2.05862 R11 2.99896 -0.01041 0.02176 -0.17483 -0.15325 2.84571 R12 2.02568 0.01810 0.01489 0.07039 0.08528 2.11096 R13 2.06315 0.01048 -0.01145 -0.00467 -0.01612 2.04703 R14 2.83384 0.01871 0.00715 0.05468 0.06227 2.89611 R15 2.09428 0.00004 0.00119 0.00188 0.00307 2.09735 R16 2.09076 0.00018 0.00111 0.00286 0.00397 2.09473 A1 1.84545 0.00034 -0.00162 0.00090 -0.00075 1.84470 A2 1.89817 0.00079 0.00472 0.01141 0.01680 1.91497 A3 1.92592 -0.00296 -0.00501 -0.01135 -0.01629 1.90962 A4 1.89696 -0.00005 -0.00420 -0.00183 -0.00620 1.89076 A5 1.86903 0.00111 0.00249 0.01535 0.01835 1.88738 A6 2.02004 0.00079 0.00308 -0.01324 -0.01104 2.00900 A7 2.01099 -0.00055 -0.00033 0.00328 0.00346 2.01445 A8 2.14079 0.00189 0.00329 0.00159 0.00344 2.14423 A9 2.12972 -0.00126 -0.00283 -0.00338 -0.00567 2.12404 A10 2.12249 0.00077 -0.00747 -0.00056 -0.00778 2.11471 A11 2.13097 -0.00283 0.01297 0.00280 0.01512 2.14609 A12 2.02932 0.00207 -0.00546 -0.00184 -0.00703 2.02229 A13 1.91944 -0.00242 -0.00003 -0.02154 -0.02163 1.89781 A14 1.99129 -0.00112 0.00379 -0.01803 -0.01489 1.97640 A15 1.91049 0.00025 0.00202 0.01286 0.01379 1.92428 A16 1.94347 -0.00328 -0.00400 -0.02931 -0.03441 1.90907 A17 1.78344 0.00791 -0.00574 0.04919 0.04339 1.82683 A18 1.90406 -0.00032 0.00318 0.01529 0.01918 1.92324 A19 1.89799 0.00239 -0.02619 -0.03240 -0.05954 1.83844 A20 1.80803 0.00593 0.02003 0.03296 0.05342 1.86145 A21 2.00760 -0.00565 0.00680 0.01901 0.02385 2.03145 A22 1.80063 0.00119 0.01420 0.01856 0.03455 1.83519 A23 1.96349 0.00005 -0.01707 -0.01198 -0.02996 1.93354 A24 1.96878 -0.00272 0.00755 -0.02370 -0.01859 1.95020 A25 2.00898 0.00293 0.00862 0.00355 0.01220 2.02119 A26 1.89116 -0.00093 -0.00752 -0.00391 -0.01218 1.87897 A27 1.90038 -0.00345 0.00210 -0.00236 0.00036 1.90074 A28 1.89494 0.00015 0.00342 0.01081 0.01476 1.90970 A29 1.90629 0.00102 -0.00788 -0.00706 -0.01539 1.89090 A30 1.85605 0.00008 0.00070 -0.00132 -0.00056 1.85549 D1 0.53659 0.00229 0.02865 0.08170 0.11020 0.64679 D2 -2.54379 0.00104 0.02660 0.05473 0.08110 -2.46269 D3 -1.46460 0.00151 0.03025 0.07558 0.10552 -1.35908 D4 1.73820 0.00025 0.02821 0.04862 0.07642 1.81462 D5 2.71558 -0.00043 0.02809 0.06597 0.09385 2.80943 D6 -0.36481 -0.00168 0.02604 0.03901 0.06475 -0.30005 D7 2.24904 0.00053 -0.00528 -0.02331 -0.02888 2.22015 D8 -1.90940 0.00201 -0.00058 -0.00983 -0.01066 -1.92007 D9 0.10240 -0.00021 -0.00266 -0.01472 -0.01759 0.08481 D10 -2.03363 0.00003 -0.00837 -0.01960 -0.02818 -2.06181 D11 0.09112 0.00152 -0.00367 -0.00611 -0.00996 0.08115 D12 2.10292 -0.00070 -0.00575 -0.01101 -0.01689 2.08602 D13 0.08442 0.00131 -0.00990 -0.01907 -0.02973 0.05470 D14 2.20917 0.00280 -0.00521 -0.00559 -0.01151 2.19766 D15 -2.06222 0.00058 -0.00729 -0.01048 -0.01843 -2.08065 D16 3.07144 0.00176 -0.00901 0.01806 0.00856 3.08000 D17 -0.03850 0.00111 -0.01063 0.00253 -0.00840 -0.04690 D18 -0.00484 0.00039 -0.01131 -0.01096 -0.02267 -0.02751 D19 -3.11477 -0.00026 -0.01293 -0.02649 -0.03963 3.12878 D20 -1.29878 -0.00491 -0.01767 -0.07265 -0.09014 -1.38891 D21 2.78635 0.00232 -0.01522 -0.00184 -0.01797 2.76838 D22 0.64739 0.00334 -0.02341 -0.01878 -0.04284 0.60455 D23 1.87288 -0.00552 -0.01914 -0.08742 -0.10622 1.76666 D24 -0.32517 0.00171 -0.01669 -0.01660 -0.03406 -0.35923 D25 -2.46413 0.00273 -0.02489 -0.03354 -0.05893 -2.52306 D26 1.34085 -0.00299 0.00033 -0.00393 -0.00342 1.33743 D27 -3.03569 0.00187 0.01663 0.01937 0.03421 -3.00148 D28 -0.87902 -0.00067 0.04273 0.02476 0.06707 -0.81195 D29 -2.90815 -0.00166 -0.00174 0.00163 0.00054 -2.90761 D30 -1.00151 0.00320 0.01456 0.02493 0.03817 -0.96334 D31 1.15516 0.00066 0.04066 0.03032 0.07103 1.22619 D32 -0.84928 -0.00153 -0.00785 -0.00036 -0.00753 -0.85681 D33 1.05737 0.00333 0.00846 0.02293 0.03010 1.08747 D34 -3.06915 0.00079 0.03455 0.02833 0.06296 -3.00619 D35 0.52007 0.00115 -0.02056 0.00613 -0.01505 0.50503 D36 -1.60262 0.00024 -0.01919 0.00059 -0.01902 -1.62165 D37 2.66356 -0.00048 -0.01768 0.00004 -0.01798 2.64558 D38 -1.66613 0.00253 0.02712 0.04545 0.07199 -1.59415 D39 2.49435 0.00162 0.02849 0.03991 0.06801 2.56236 D40 0.47735 0.00089 0.03000 0.03937 0.06906 0.54641 D41 2.58883 0.00280 0.01510 0.04570 0.06014 2.64898 D42 0.46614 0.00189 0.01648 0.04016 0.05617 0.52230 D43 -1.55087 0.00116 0.01799 0.03961 0.05721 -1.49365 Item Value Threshold Converged? Maximum Force 0.018709 0.000450 NO RMS Force 0.004932 0.000300 NO Maximum Displacement 0.160471 0.001800 NO RMS Displacement 0.043992 0.001200 NO Predicted change in Energy=-5.085074D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099517 -1.492073 0.270006 2 1 0 -0.108171 -2.465154 -0.259801 3 1 0 -0.169336 -1.738384 1.353148 4 6 0 -1.308910 -0.699347 -0.110992 5 1 0 -2.221967 -1.277228 -0.250712 6 6 0 -1.277378 0.621590 -0.307026 7 1 0 -2.165170 1.165362 -0.640402 8 6 0 -0.051886 1.439601 -0.109386 9 1 0 0.077205 1.633032 0.979265 10 1 0 -0.077268 2.388107 -0.644576 11 6 0 1.169612 0.652422 -0.504329 12 1 0 1.181323 0.665834 -1.621259 13 1 0 2.028363 1.241019 -0.205150 14 6 0 1.254380 -0.783987 0.023190 15 1 0 1.818363 -0.793350 0.979036 16 1 0 1.848240 -1.384692 -0.694599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107997 0.000000 3 H 1.112987 1.770181 0.000000 4 C 1.495395 2.140559 2.126484 0.000000 5 H 2.195928 2.424744 2.645435 1.089560 0.000000 6 C 2.487548 3.301101 3.090859 1.335776 2.121540 7 H 3.486793 4.190077 4.048374 2.119102 2.474132 8 C 2.956505 3.908057 3.500341 2.480969 3.479998 9 H 3.209449 4.285415 3.401032 2.924033 3.907512 10 H 3.986572 4.868588 4.585553 3.366604 4.264920 11 C 2.609434 3.378137 3.310431 2.850449 3.910330 12 H 3.142292 3.649582 4.056062 3.216501 4.151659 13 H 3.496203 4.278257 4.016841 3.861511 4.940541 14 C 1.547689 2.182419 2.169477 2.568194 3.521831 15 H 2.160834 2.835698 2.232487 3.313131 4.250963 16 H 2.176178 2.276838 2.896373 3.282970 4.095750 6 7 8 9 10 6 C 0.000000 7 H 1.093161 0.000000 8 C 1.486618 2.196168 0.000000 9 H 2.124254 2.805402 1.113212 0.000000 10 H 2.162125 2.419598 1.089374 1.797459 0.000000 11 C 2.455125 3.376742 1.505885 2.087104 2.141723 12 H 2.788257 3.522871 2.098876 2.986181 2.346100 13 H 3.364817 4.216738 2.091899 2.315930 2.437742 14 C 2.914530 3.991695 2.582296 2.853384 3.504479 15 H 3.638630 4.725216 3.109432 2.986464 4.043662 16 H 3.734284 4.755331 3.453924 3.878795 4.236047 11 12 13 14 15 11 C 0.000000 12 H 1.117072 0.000000 13 H 1.083239 1.747478 0.000000 14 C 1.532557 2.193520 2.179870 0.000000 15 H 2.170601 3.049029 2.363272 1.109869 0.000000 16 H 2.155592 2.346942 2.677006 1.108485 1.775284 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 -1.491722 0.100755 0.128604 2 1 0 -2.356995 0.103074 -0.563461 3 1 0 -1.924232 0.172586 1.151597 4 6 0 -0.649723 1.312875 -0.112246 5 1 0 -1.198118 2.222675 -0.354464 6 6 0 0.685253 1.287225 -0.073791 7 1 0 1.275189 2.176673 -0.310139 8 6 0 1.461262 0.066343 0.268687 9 1 0 1.461581 -0.058565 1.374870 10 1 0 2.488725 0.094776 -0.092210 11 6 0 0.760681 -1.160160 -0.253389 12 1 0 0.969562 -1.175124 -1.350656 13 1 0 1.291463 -2.015128 0.147494 14 6 0 -0.745540 -1.250388 0.014733 15 1 0 -0.919750 -1.811568 0.956293 16 1 0 -1.208684 -1.849310 -0.794913 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7272506 4.5254682 2.5262361 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 146.4915432701 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: "H:\TSLAB\exercise\1\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987351 -0.002073 0.002097 -0.158523 Ang= -18.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.172893312228E-02 A.U. after 12 cycles NFock= 11 Conv=0.94D-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 0.003153435 0.001555161 0.002323006 2 1 -0.000035775 0.000352941 -0.000343503 3 1 -0.000756269 -0.000456151 -0.000714567 4 6 0.001022069 -0.001061664 -0.003666854 5 1 0.000681473 0.000089722 0.000648941 6 6 -0.014677844 0.002208022 -0.003800676 7 1 0.001136486 -0.000360500 0.002164268 8 6 -0.007841982 -0.005179982 0.019187857 9 1 -0.006609872 0.007502253 0.002802115 10 1 -0.003149185 0.007520016 -0.001742972 11 6 0.009452325 -0.007453466 -0.022390097 12 1 0.003873141 -0.006319130 0.000530570 13 1 0.015330256 0.001320143 0.003458355 14 6 -0.001742212 -0.000836740 0.002151996 15 1 0.000292155 0.000808401 -0.001746419 16 1 -0.000128201 0.000310975 0.001137981 ------------------------------------------------------------------- Cartesian Forces: Max 0.022390097 RMS 0.006248698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031511902 RMS 0.004578100 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.92D-03 DEPred=-5.09D-03 R= 5.75D-01 TightC=F SS= 1.41D+00 RLast= 4.26D-01 DXNew= 2.4000D+00 1.2767D+00 Trust test= 5.75D-01 RLast= 4.26D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00287 0.00560 0.01173 0.01307 0.01841 Eigenvalues --- 0.02641 0.02783 0.03491 0.04267 0.04596 Eigenvalues --- 0.04894 0.05611 0.06296 0.06647 0.07899 Eigenvalues --- 0.08534 0.09089 0.09870 0.09999 0.11553 Eigenvalues --- 0.12518 0.15992 0.16011 0.19338 0.20151 Eigenvalues --- 0.21919 0.26700 0.28109 0.29853 0.31634 Eigenvalues --- 0.32113 0.32481 0.32702 0.32937 0.32974 Eigenvalues --- 0.33080 0.33163 0.33325 0.35478 0.35514 Eigenvalues --- 0.46667 0.56220 RFO step: Lambda=-5.37419314D-03 EMin= 2.87054167D-03 Quartic linear search produced a step of -0.26745. Iteration 1 RMS(Cart)= 0.03005529 RMS(Int)= 0.00072635 Iteration 2 RMS(Cart)= 0.00061686 RMS(Int)= 0.00042024 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00042024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09381 -0.00015 -0.00010 0.00037 0.00027 2.09408 R2 2.10324 -0.00055 -0.00205 0.00163 -0.00042 2.10282 R3 2.82589 0.00220 0.00022 -0.00063 -0.00023 2.82566 R4 2.92471 -0.00055 0.01198 -0.01958 -0.00761 2.91709 R5 2.05897 -0.00070 -0.00110 0.00008 -0.00102 2.05796 R6 2.52425 0.00073 0.00334 -0.00566 -0.00214 2.52211 R7 2.06577 -0.00176 -0.00333 0.00053 -0.00280 2.06298 R8 2.80930 0.00798 -0.00797 0.00978 0.00183 2.81113 R9 2.10367 0.00328 -0.01396 0.01333 -0.00063 2.10304 R10 2.05862 0.00748 -0.00717 0.01897 0.01180 2.07042 R11 2.84571 0.03151 0.04099 0.02473 0.06557 2.91128 R12 2.11096 -0.00057 -0.02281 0.01687 -0.00594 2.10502 R13 2.04703 0.01383 0.00431 0.01702 0.02133 2.06836 R14 2.89611 -0.00110 -0.01665 -0.00304 -0.01988 2.87624 R15 2.09735 -0.00136 -0.00082 -0.00292 -0.00374 2.09361 R16 2.09473 -0.00097 -0.00106 -0.00104 -0.00211 2.09263 A1 1.84470 0.00048 0.00020 -0.00312 -0.00294 1.84177 A2 1.91497 -0.00072 -0.00449 -0.00124 -0.00563 1.90934 A3 1.90962 -0.00285 0.00436 -0.01025 -0.00604 1.90359 A4 1.89076 -0.00269 0.00166 -0.00786 -0.00643 1.88433 A5 1.88738 0.00086 -0.00491 0.01751 0.01270 1.90009 A6 2.00900 0.00463 0.00295 0.00466 0.00767 2.01667 A7 2.01445 -0.00128 -0.00093 -0.00137 -0.00265 2.01180 A8 2.14423 0.00168 -0.00092 0.00213 0.00111 2.14535 A9 2.12404 -0.00036 0.00152 0.00076 0.00192 2.12596 A10 2.11471 0.00242 0.00208 0.01010 0.01217 2.12688 A11 2.14609 -0.00425 -0.00405 -0.01106 -0.01510 2.13099 A12 2.02229 0.00184 0.00188 0.00114 0.00301 2.02531 A13 1.89781 -0.00218 0.00578 -0.01221 -0.00752 1.89029 A14 1.97640 -0.00316 0.00398 -0.03548 -0.03139 1.94502 A15 1.92428 0.00098 -0.00369 0.00903 0.00501 1.92929 A16 1.90907 -0.00304 0.00920 -0.03908 -0.03037 1.87870 A17 1.82683 0.00676 -0.01160 0.07860 0.06684 1.89367 A18 1.92324 0.00132 -0.00513 0.00718 0.00187 1.92511 A19 1.83844 0.00719 0.01593 0.02144 0.03624 1.87469 A20 1.86145 0.00794 -0.01429 0.06033 0.04527 1.90672 A21 2.03145 -0.00821 -0.00638 -0.02439 -0.03043 2.00102 A22 1.83519 -0.00076 -0.00924 0.03005 0.01865 1.85383 A23 1.93354 -0.00198 0.00801 -0.04576 -0.03744 1.89609 A24 1.95020 -0.00282 0.00497 -0.03107 -0.02509 1.92510 A25 2.02119 0.00257 -0.00326 0.00843 0.00485 2.02604 A26 1.87897 0.00010 0.00326 0.01127 0.01469 1.89366 A27 1.90074 -0.00078 -0.00010 0.00046 0.00044 1.90118 A28 1.90970 -0.00084 -0.00395 -0.00241 -0.00627 1.90343 A29 1.89090 -0.00128 0.00412 -0.01464 -0.01056 1.88034 A30 1.85549 0.00007 0.00015 -0.00398 -0.00396 1.85153 D1 0.64679 -0.00066 -0.02947 0.05193 0.02238 0.66917 D2 -2.46269 -0.00209 -0.02169 -0.00099 -0.02284 -2.48553 D3 -1.35908 0.00063 -0.02822 0.06062 0.03229 -1.32679 D4 1.81462 -0.00080 -0.02044 0.00769 -0.01293 1.80169 D5 2.80943 -0.00157 -0.02510 0.04075 0.01550 2.82493 D6 -0.30005 -0.00300 -0.01732 -0.01218 -0.02972 -0.32977 D7 2.22015 -0.00094 0.00772 -0.02715 -0.01964 2.20052 D8 -1.92007 -0.00020 0.00285 -0.01568 -0.01285 -1.93291 D9 0.08481 -0.00046 0.00470 -0.01420 -0.00950 0.07531 D10 -2.06181 -0.00140 0.00754 -0.02677 -0.01947 -2.08129 D11 0.08115 -0.00066 0.00266 -0.01530 -0.01268 0.06847 D12 2.08602 -0.00092 0.00452 -0.01382 -0.00934 2.07669 D13 0.05470 -0.00114 0.00795 -0.02072 -0.01296 0.04174 D14 2.19766 -0.00039 0.00308 -0.00925 -0.00616 2.19150 D15 -2.08065 -0.00066 0.00493 -0.00777 -0.00282 -2.08347 D16 3.08000 0.00066 -0.00229 0.04423 0.04215 3.12215 D17 -0.04690 -0.00001 0.00225 0.02862 0.03084 -0.01605 D18 -0.02751 -0.00085 0.00606 -0.01191 -0.00589 -0.03339 D19 3.12878 -0.00151 0.01060 -0.02753 -0.01719 3.11159 D20 -1.38891 -0.00545 0.02411 -0.10255 -0.07802 -1.46693 D21 2.76838 0.00210 0.00481 -0.02036 -0.01547 2.75291 D22 0.60455 0.00193 0.01146 -0.01065 0.00094 0.60549 D23 1.76666 -0.00609 0.02841 -0.11747 -0.08879 1.67787 D24 -0.35923 0.00146 0.00911 -0.03528 -0.02624 -0.38548 D25 -2.52306 0.00129 0.01576 -0.02558 -0.00983 -2.53289 D26 1.33743 -0.00452 0.00091 -0.07408 -0.07413 1.26330 D27 -3.00148 0.00098 -0.00915 -0.00633 -0.01471 -3.01618 D28 -0.81195 -0.00216 -0.01794 -0.01558 -0.03355 -0.84550 D29 -2.90761 -0.00291 -0.00014 -0.04115 -0.04190 -2.94951 D30 -0.96334 0.00258 -0.01021 0.02661 0.01752 -0.94581 D31 1.22619 -0.00056 -0.01900 0.01735 -0.00132 1.22487 D32 -0.85681 -0.00211 0.00201 -0.04012 -0.03883 -0.89564 D33 1.08747 0.00339 -0.00805 0.02763 0.02059 1.10806 D34 -3.00619 0.00025 -0.01684 0.01837 0.00174 -3.00444 D35 0.50503 0.00041 0.00402 0.02762 0.03172 0.53675 D36 -1.62165 -0.00089 0.00509 0.00859 0.01375 -1.60790 D37 2.64558 0.00018 0.00481 0.02264 0.02739 2.67297 D38 -1.59415 -0.00161 -0.01925 0.05325 0.03392 -1.56023 D39 2.56236 -0.00292 -0.01819 0.03422 0.01595 2.57831 D40 0.54641 -0.00184 -0.01847 0.04827 0.02959 0.57600 D41 2.64898 0.00237 -0.01609 0.06456 0.04869 2.69767 D42 0.52230 0.00107 -0.01502 0.04553 0.03072 0.55302 D43 -1.49365 0.00214 -0.01530 0.05958 0.04436 -1.44929 Item Value Threshold Converged? Maximum Force 0.031512 0.000450 NO RMS Force 0.004578 0.000300 NO Maximum Displacement 0.129817 0.001800 NO RMS Displacement 0.029958 0.001200 NO Predicted change in Energy=-3.374276D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094630 -1.480497 0.260886 2 1 0 -0.094935 -2.450875 -0.274219 3 1 0 -0.186098 -1.735495 1.340171 4 6 0 -1.305693 -0.696384 -0.131966 5 1 0 -2.215712 -1.280378 -0.261534 6 6 0 -1.289562 0.627554 -0.299899 7 1 0 -2.180102 1.180701 -0.604425 8 6 0 -0.059087 1.436247 -0.088111 9 1 0 0.025270 1.666592 0.997397 10 1 0 -0.108329 2.388983 -0.626863 11 6 0 1.189688 0.643046 -0.517984 12 1 0 1.188615 0.597138 -1.630964 13 1 0 2.087201 1.202457 -0.235995 14 6 0 1.259026 -0.776257 0.027334 15 1 0 1.821311 -0.769975 0.981908 16 1 0 1.860920 -1.380105 -0.679321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108139 0.000000 3 H 1.112765 1.768145 0.000000 4 C 1.495272 2.136448 2.121422 0.000000 5 H 2.193618 2.422379 2.625247 1.089023 0.000000 6 C 2.487212 3.302199 3.080822 1.334644 2.121186 7 H 3.489976 4.200631 4.032580 2.123972 2.485106 8 C 2.937764 3.891740 3.480814 2.470641 3.472918 9 H 3.234346 4.311031 3.425837 2.937785 3.910440 10 H 3.970033 4.852707 4.570184 3.346355 4.247204 11 C 2.601067 3.358873 3.317074 2.858323 3.919449 12 H 3.089074 3.574722 4.019782 3.184614 4.121874 13 H 3.493641 4.255587 4.035313 3.889493 4.967916 14 C 1.543660 2.174509 2.175330 2.570902 3.522979 15 H 2.166921 2.841704 2.256163 3.320284 4.254905 16 H 2.172152 2.266280 2.897400 3.285499 4.099197 6 7 8 9 10 6 C 0.000000 7 H 1.091681 0.000000 8 C 1.487584 2.197860 0.000000 9 H 2.119283 2.768680 1.112880 0.000000 10 H 2.145891 2.398477 1.095620 1.782671 0.000000 11 C 2.488872 3.413507 1.540584 2.167924 2.178302 12 H 2.813187 3.569675 2.154358 3.066820 2.429195 13 H 3.425950 4.283234 2.164043 2.447088 2.526059 14 C 2.927980 4.007044 2.577969 2.903564 3.509470 15 H 3.643302 4.725770 3.090025 3.027021 4.036170 16 H 3.755022 4.784683 3.459450 3.932347 4.252848 11 12 13 14 15 11 C 0.000000 12 H 1.113927 0.000000 13 H 1.094527 1.766297 0.000000 14 C 1.522038 2.154326 2.161140 0.000000 15 H 2.155284 3.016024 2.333340 1.107888 0.000000 16 H 2.137691 2.295018 2.630089 1.107370 1.770172 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 -1.445902 0.328033 0.135627 2 1 0 -2.304594 0.454842 -0.553242 3 1 0 -1.856500 0.492073 1.156776 4 6 0 -0.433330 1.395422 -0.131237 5 1 0 -0.843132 2.377337 -0.363351 6 6 0 0.882216 1.177143 -0.076747 7 1 0 1.606497 1.965001 -0.292306 8 6 0 1.448932 -0.152165 0.276353 9 1 0 1.483714 -0.233830 1.385688 10 1 0 2.473000 -0.262941 -0.097007 11 6 0 0.555871 -1.282719 -0.269254 12 1 0 0.692699 -1.311689 -1.374366 13 1 0 0.918766 -2.243573 0.108973 14 6 0 -0.927150 -1.122241 0.033228 15 1 0 -1.162124 -1.647295 0.980077 16 1 0 -1.492142 -1.650766 -0.759056 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6643778 4.5530464 2.5245883 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 146.3317967560 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: "H:\TSLAB\exercise\1\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996915 0.002302 -0.003258 0.078383 Ang= 9.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.175111000846E-02 A.U. after 12 cycles NFock= 11 Conv=0.71D-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 0.001785820 -0.000857351 0.001056941 2 1 -0.000048612 -0.000321992 -0.000317303 3 1 0.000144506 -0.000027026 -0.000443762 4 6 -0.000957908 -0.001385626 -0.000628741 5 1 0.000519666 -0.000215314 -0.000515594 6 6 -0.009711385 0.000802267 -0.003015345 7 1 0.001079072 -0.000737193 0.001307754 8 6 0.007251227 -0.005623752 0.006973594 9 1 -0.000455067 0.002483383 -0.000399670 10 1 0.000467373 0.004369769 -0.001463571 11 6 -0.006337906 0.006585964 -0.010925707 12 1 0.000728918 0.000296139 0.000985780 13 1 0.005078452 0.002322873 0.001320434 14 6 -0.000074198 -0.005457524 0.005003207 15 1 -0.000075322 -0.000548842 0.000217853 16 1 0.000605362 -0.001685774 0.000844131 ------------------------------------------------------------------- Cartesian Forces: Max 0.010925707 RMS 0.003458405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009243356 RMS 0.001686117 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 10 11 DE= -3.48D-03 DEPred=-3.37D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 2.4000D+00 7.5255D-01 Trust test= 1.03D+00 RLast= 2.51D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.00571 0.01230 0.01338 0.01850 Eigenvalues --- 0.02733 0.02850 0.03660 0.04339 0.04614 Eigenvalues --- 0.04895 0.05401 0.05601 0.06783 0.07827 Eigenvalues --- 0.08300 0.09170 0.09969 0.10025 0.11506 Eigenvalues --- 0.12474 0.16002 0.16011 0.19310 0.19549 Eigenvalues --- 0.21935 0.27359 0.27562 0.29939 0.31191 Eigenvalues --- 0.32443 0.32482 0.32727 0.32899 0.32980 Eigenvalues --- 0.33063 0.33142 0.35355 0.35495 0.35681 Eigenvalues --- 0.39024 0.56289 RFO step: Lambda=-1.63040668D-03 EMin= 2.81982973D-03 Quartic linear search produced a step of 0.13738. Iteration 1 RMS(Cart)= 0.03322453 RMS(Int)= 0.00074011 Iteration 2 RMS(Cart)= 0.00085547 RMS(Int)= 0.00026559 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00026559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09408 0.00044 0.00004 0.00200 0.00204 2.09612 R2 2.10282 -0.00044 -0.00006 -0.00104 -0.00110 2.10172 R3 2.82566 0.00219 -0.00003 0.00878 0.00893 2.83458 R4 2.91709 -0.00022 -0.00105 -0.00309 -0.00425 2.91285 R5 2.05796 -0.00026 -0.00014 -0.00052 -0.00066 2.05730 R6 2.52211 0.00259 -0.00029 0.00511 0.00508 2.52720 R7 2.06298 -0.00162 -0.00038 -0.00513 -0.00552 2.05746 R8 2.81113 0.00776 0.00025 0.02781 0.02816 2.83929 R9 2.10304 0.00009 -0.00009 0.00228 0.00219 2.10523 R10 2.07042 0.00450 0.00162 0.01826 0.01988 2.09030 R11 2.91128 0.00036 0.00901 -0.01869 -0.00980 2.90148 R12 2.10502 -0.00100 -0.00082 0.00001 -0.00080 2.10421 R13 2.06836 0.00569 0.00293 0.02042 0.02335 2.09171 R14 2.87624 0.00924 -0.00273 0.03147 0.02846 2.90470 R15 2.09361 0.00015 -0.00051 -0.00019 -0.00071 2.09290 R16 2.09263 0.00071 -0.00029 0.00234 0.00205 2.09467 A1 1.84177 0.00014 -0.00040 -0.00155 -0.00204 1.83973 A2 1.90934 -0.00017 -0.00077 0.00098 0.00047 1.90981 A3 1.90359 -0.00057 -0.00083 0.00271 0.00200 1.90559 A4 1.88433 -0.00050 -0.00088 -0.00532 -0.00610 1.87822 A5 1.90009 -0.00011 0.00175 0.00000 0.00197 1.90206 A6 2.01667 0.00113 0.00105 0.00271 0.00313 2.01981 A7 2.01180 -0.00057 -0.00036 -0.00431 -0.00459 2.00721 A8 2.14535 0.00046 0.00015 0.00293 0.00274 2.14808 A9 2.12596 0.00010 0.00026 0.00132 0.00166 2.12762 A10 2.12688 0.00083 0.00167 0.00670 0.00852 2.13541 A11 2.13099 -0.00173 -0.00208 -0.01108 -0.01350 2.11749 A12 2.02531 0.00090 0.00041 0.00435 0.00492 2.03022 A13 1.89029 0.00009 -0.00103 0.01131 0.00973 1.90003 A14 1.94502 -0.00007 -0.00431 -0.00185 -0.00584 1.93917 A15 1.92929 0.00088 0.00069 0.00451 0.00445 1.93373 A16 1.87870 -0.00097 -0.00417 -0.02241 -0.02662 1.85207 A17 1.89367 0.00114 0.00918 0.01764 0.02683 1.92050 A18 1.92511 -0.00106 0.00026 -0.00890 -0.00852 1.91659 A19 1.87469 0.00129 0.00498 0.02379 0.02879 1.90348 A20 1.90672 0.00069 0.00622 0.00395 0.00985 1.91657 A21 2.00102 -0.00213 -0.00418 -0.01980 -0.02470 1.97632 A22 1.85383 -0.00057 0.00256 -0.00557 -0.00359 1.85024 A23 1.89609 0.00088 -0.00514 0.01083 0.00601 1.90210 A24 1.92510 -0.00003 -0.00345 -0.01125 -0.01430 1.91080 A25 2.02604 0.00015 0.00067 -0.00702 -0.00747 2.01856 A26 1.89366 0.00000 0.00202 0.00373 0.00608 1.89974 A27 1.90118 -0.00113 0.00006 -0.00462 -0.00418 1.89700 A28 1.90343 0.00033 -0.00086 0.00313 0.00268 1.90611 A29 1.88034 0.00096 -0.00145 0.01135 0.01015 1.89048 A30 1.85153 -0.00037 -0.00054 -0.00677 -0.00749 1.84404 D1 0.66917 -0.00010 0.00307 0.00507 0.00818 0.67735 D2 -2.48553 -0.00052 -0.00314 -0.00043 -0.00360 -2.48912 D3 -1.32679 0.00008 0.00444 0.00923 0.01357 -1.31322 D4 1.80169 -0.00034 -0.00178 0.00373 0.00180 1.80349 D5 2.82493 -0.00017 0.00213 0.01147 0.01356 2.83849 D6 -0.32977 -0.00059 -0.00408 0.00597 0.00179 -0.32798 D7 2.20052 -0.00015 -0.00270 -0.05632 -0.05916 2.14135 D8 -1.93291 0.00039 -0.00176 -0.05423 -0.05614 -1.98905 D9 0.07531 -0.00064 -0.00130 -0.06269 -0.06398 0.01133 D10 -2.08129 -0.00034 -0.00268 -0.05672 -0.05944 -2.14073 D11 0.06847 0.00020 -0.00174 -0.05463 -0.05642 0.01205 D12 2.07669 -0.00083 -0.00128 -0.06308 -0.06426 2.01243 D13 0.04174 -0.00029 -0.00178 -0.06180 -0.06373 -0.02199 D14 2.19150 0.00025 -0.00085 -0.05971 -0.06070 2.13079 D15 -2.08347 -0.00078 -0.00039 -0.06816 -0.06854 -2.15201 D16 3.12215 0.00100 0.00579 0.02634 0.03225 -3.12879 D17 -0.01605 0.00085 0.00424 0.03718 0.04144 0.02538 D18 -0.03339 0.00055 -0.00081 0.02044 0.01964 -0.01376 D19 3.11159 0.00040 -0.00236 0.03128 0.02882 3.14041 D20 -1.46693 -0.00090 -0.01072 -0.04293 -0.05343 -1.52036 D21 2.75291 0.00027 -0.00213 -0.02147 -0.02352 2.72939 D22 0.60549 0.00106 0.00013 -0.01195 -0.01166 0.59383 D23 1.67787 -0.00105 -0.01220 -0.03269 -0.04478 1.63309 D24 -0.38548 0.00012 -0.00361 -0.01123 -0.01487 -0.40034 D25 -2.53289 0.00091 -0.00135 -0.00171 -0.00301 -2.53590 D26 1.26330 -0.00050 -0.01018 -0.02654 -0.03697 1.22634 D27 -3.01618 -0.00014 -0.00202 -0.01849 -0.02021 -3.03639 D28 -0.84550 -0.00120 -0.00461 -0.04483 -0.04916 -0.89466 D29 -2.94951 0.00082 -0.00576 0.00063 -0.00528 -2.95479 D30 -0.94581 0.00119 0.00241 0.00869 0.01148 -0.93434 D31 1.22487 0.00013 -0.00018 -0.01766 -0.01748 1.20739 D32 -0.89564 -0.00028 -0.00533 -0.02111 -0.02669 -0.92233 D33 1.10806 0.00008 0.00283 -0.01305 -0.00994 1.09812 D34 -3.00444 -0.00098 0.00024 -0.03940 -0.03889 -3.04333 D35 0.53675 0.00124 0.00436 0.07941 0.08359 0.62034 D36 -1.60790 0.00087 0.00189 0.07704 0.07881 -1.52909 D37 2.67297 0.00062 0.00376 0.07741 0.08086 2.75383 D38 -1.56023 0.00034 0.00466 0.05406 0.05879 -1.50143 D39 2.57831 -0.00003 0.00219 0.05169 0.05401 2.63232 D40 0.57600 -0.00028 0.00407 0.05206 0.05606 0.63206 D41 2.69767 0.00054 0.00669 0.06078 0.06760 2.76526 D42 0.55302 0.00016 0.00422 0.05841 0.06281 0.61583 D43 -1.44929 -0.00008 0.00609 0.05877 0.06487 -1.38442 Item Value Threshold Converged? Maximum Force 0.009243 0.000450 NO RMS Force 0.001686 0.000300 NO Maximum Displacement 0.132303 0.001800 NO RMS Displacement 0.033403 0.001200 NO Predicted change in Energy=-8.949916D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092664 -1.486375 0.245225 2 1 0 -0.081262 -2.445999 -0.310976 3 1 0 -0.201693 -1.766697 1.315965 4 6 0 -1.308483 -0.698718 -0.143845 5 1 0 -2.212616 -1.288235 -0.286063 6 6 0 -1.303415 0.631629 -0.280281 7 1 0 -2.195985 1.192814 -0.551934 8 6 0 -0.048210 1.432632 -0.079480 9 1 0 0.048588 1.685675 1.001114 10 1 0 -0.101283 2.397774 -0.617279 11 6 0 1.182853 0.643244 -0.547242 12 1 0 1.165742 0.567464 -1.658030 13 1 0 2.104732 1.200838 -0.293431 14 6 0 1.258740 -0.771342 0.049301 15 1 0 1.785333 -0.728616 1.022679 16 1 0 1.897506 -1.393338 -0.609309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109219 0.000000 3 H 1.112184 1.767170 0.000000 4 C 1.499997 2.141727 2.120520 0.000000 5 H 2.194476 2.425636 2.615193 1.088676 0.000000 6 C 2.495599 3.311554 3.084438 1.337334 2.124278 7 H 3.498210 4.215575 4.028021 2.128870 2.495309 8 C 2.937348 3.885674 3.493785 2.476910 3.482880 9 H 3.263927 4.336954 3.475723 2.972861 3.951457 10 H 3.978768 4.853489 4.592421 3.357042 4.260762 11 C 2.605806 3.346226 3.346091 2.858381 3.915104 12 H 3.069889 3.528531 4.020303 3.165084 4.091359 13 H 3.512807 4.251857 4.088523 3.909057 4.983476 14 C 1.541412 2.174829 2.174405 2.575502 3.525615 15 H 2.169218 2.865696 2.260951 3.306564 4.243769 16 H 2.167871 2.261110 2.872754 3.313234 4.124154 6 7 8 9 10 6 C 0.000000 7 H 1.088763 0.000000 8 C 1.502487 2.212162 0.000000 9 H 2.140303 2.773621 1.114040 0.000000 10 H 2.162858 2.417431 1.106139 1.774469 0.000000 11 C 2.500586 3.423243 1.535400 2.184177 2.175382 12 H 2.828258 3.593844 2.171178 3.093457 2.457345 13 H 3.455378 4.308486 2.175928 2.477630 2.530620 14 C 2.939658 4.019268 2.565580 2.899543 3.512447 15 H 3.617780 4.692780 3.040991 2.974147 4.002885 16 H 3.801927 4.842328 3.471691 3.936024 4.285761 11 12 13 14 15 11 C 0.000000 12 H 1.113501 0.000000 13 H 1.106884 1.773413 0.000000 14 C 1.537099 2.171642 2.173168 0.000000 15 H 2.170169 3.041367 2.357319 1.107515 0.000000 16 H 2.159224 2.340949 2.621539 1.108454 1.765736 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 -1.454936 0.297051 0.125920 2 1 0 -2.306514 0.392944 -0.578343 3 1 0 -1.885405 0.474260 1.135992 4 6 0 -0.460993 1.388128 -0.141702 5 1 0 -0.894993 2.356192 -0.386061 6 6 0 0.861489 1.206657 -0.060638 7 1 0 1.572258 2.010288 -0.246083 8 6 0 1.446431 -0.134943 0.279096 9 1 0 1.508829 -0.230492 1.387275 10 1 0 2.483365 -0.223815 -0.095620 11 6 0 0.585384 -1.267193 -0.298883 12 1 0 0.690629 -1.274502 -1.407375 13 1 0 0.968006 -2.245288 0.050579 14 6 0 -0.903610 -1.140933 0.061159 15 1 0 -1.086910 -1.638510 1.033479 16 1 0 -1.491855 -1.713685 -0.683551 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6338296 4.5362990 2.5176868 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 146.0871409058 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: "H:\TSLAB\exercise\1\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.000290 -0.001241 -0.009892 Ang= -1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.270880417375E-02 A.U. after 12 cycles NFock= 11 Conv=0.65D-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 -0.000976455 0.000220861 -0.000481413 2 1 -0.000198958 0.000442826 -0.000310725 3 1 0.000262311 -0.000096792 -0.000143643 4 6 0.000857520 0.001582045 0.000506008 5 1 0.000374170 0.000063059 -0.000237212 6 6 0.001230376 0.000352052 -0.000825386 7 1 0.001299935 -0.000441024 0.000823884 8 6 -0.001167967 -0.001468698 0.001915646 9 1 -0.000058431 -0.000494137 -0.001866944 10 1 -0.000349575 -0.000147408 0.000066605 11 6 -0.000291677 -0.001362822 -0.002868306 12 1 -0.000695434 0.000398396 0.002617474 13 1 -0.000551672 -0.000306349 -0.000277628 14 6 0.000715315 0.000566567 0.000533366 15 1 -0.000660070 0.000493764 -0.000064084 16 1 0.000210611 0.000197660 0.000612358 ------------------------------------------------------------------- Cartesian Forces: Max 0.002868306 RMS 0.000932197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003182802 RMS 0.000636548 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 DE= -9.58D-04 DEPred=-8.95D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 2.4000D+00 9.4913D-01 Trust test= 1.07D+00 RLast= 3.16D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00580 0.01198 0.01337 0.01833 Eigenvalues --- 0.02753 0.02816 0.03629 0.04356 0.04386 Eigenvalues --- 0.04898 0.05482 0.05580 0.06793 0.07832 Eigenvalues --- 0.08395 0.09131 0.09999 0.10031 0.11481 Eigenvalues --- 0.12458 0.15995 0.16004 0.19083 0.19553 Eigenvalues --- 0.21935 0.27122 0.28302 0.29944 0.31344 Eigenvalues --- 0.31933 0.32481 0.32676 0.32852 0.32956 Eigenvalues --- 0.33044 0.33130 0.35363 0.35493 0.36890 Eigenvalues --- 0.45507 0.58950 RFO step: Lambda=-5.67155389D-04 EMin= 2.22595128D-03 Quartic linear search produced a step of 0.16343. Iteration 1 RMS(Cart)= 0.04199433 RMS(Int)= 0.00107138 Iteration 2 RMS(Cart)= 0.00125832 RMS(Int)= 0.00032348 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00032348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09612 -0.00023 0.00033 -0.00060 -0.00026 2.09586 R2 2.10172 -0.00014 -0.00018 -0.00070 -0.00088 2.10085 R3 2.83458 -0.00116 0.00146 -0.00131 0.00034 2.83492 R4 2.91285 -0.00038 -0.00069 -0.00142 -0.00230 2.91054 R5 2.05730 -0.00031 -0.00011 -0.00112 -0.00123 2.05607 R6 2.52720 -0.00194 0.00083 -0.00211 -0.00095 2.52625 R7 2.05746 -0.00150 -0.00090 -0.00546 -0.00636 2.05111 R8 2.83929 -0.00318 0.00460 -0.00784 -0.00307 2.83621 R9 2.10523 -0.00193 0.00036 -0.00692 -0.00656 2.09867 R10 2.09030 -0.00014 0.00325 0.00161 0.00485 2.09515 R11 2.90148 -0.00099 -0.00160 0.00103 -0.00066 2.90082 R12 2.10421 -0.00263 -0.00013 -0.01013 -0.01026 2.09395 R13 2.09171 -0.00068 0.00382 0.00091 0.00472 2.09643 R14 2.90470 -0.00119 0.00465 -0.00382 0.00047 2.90517 R15 2.09290 -0.00035 -0.00012 -0.00132 -0.00144 2.09146 R16 2.09467 -0.00035 0.00033 -0.00104 -0.00070 2.09397 A1 1.83973 0.00009 -0.00033 0.00200 0.00155 1.84128 A2 1.90981 0.00003 0.00008 0.00057 0.00091 1.91072 A3 1.90559 0.00005 0.00033 0.00170 0.00239 1.90798 A4 1.87822 0.00004 -0.00100 -0.00078 -0.00144 1.87678 A5 1.90206 -0.00002 0.00032 -0.00150 -0.00099 1.90107 A6 2.01981 -0.00016 0.00051 -0.00170 -0.00216 2.01765 A7 2.00721 -0.00021 -0.00075 -0.00225 -0.00283 2.00438 A8 2.14808 0.00023 0.00045 0.00227 0.00236 2.15044 A9 2.12762 -0.00003 0.00027 -0.00009 0.00035 2.12796 A10 2.13541 0.00025 0.00139 0.00375 0.00533 2.14074 A11 2.11749 0.00020 -0.00221 -0.00224 -0.00483 2.11266 A12 2.03022 -0.00044 0.00080 -0.00153 -0.00055 2.02968 A13 1.90003 0.00028 0.00159 0.00350 0.00512 1.90515 A14 1.93917 -0.00051 -0.00096 -0.00818 -0.00880 1.93038 A15 1.93373 0.00011 0.00073 -0.00777 -0.00780 1.92593 A16 1.85207 0.00003 -0.00435 -0.00353 -0.00799 1.84408 A17 1.92050 -0.00015 0.00438 0.01165 0.01618 1.93667 A18 1.91659 0.00024 -0.00139 0.00481 0.00358 1.92016 A19 1.90348 -0.00030 0.00471 0.00005 0.00505 1.90852 A20 1.91657 -0.00014 0.00161 0.00836 0.01022 1.92680 A21 1.97632 0.00005 -0.00404 -0.01499 -0.02034 1.95598 A22 1.85024 0.00012 -0.00059 0.00673 0.00586 1.85610 A23 1.90210 0.00042 0.00098 0.00184 0.00313 1.90524 A24 1.91080 -0.00013 -0.00234 -0.00060 -0.00239 1.90841 A25 2.01856 -0.00075 -0.00122 -0.01108 -0.01385 2.00471 A26 1.89974 0.00029 0.00099 0.00153 0.00295 1.90269 A27 1.89700 0.00025 -0.00068 0.00412 0.00395 1.90095 A28 1.90611 0.00021 0.00044 0.00120 0.00206 1.90816 A29 1.89048 0.00011 0.00166 0.00360 0.00578 1.89626 A30 1.84404 -0.00007 -0.00122 0.00173 0.00025 1.84429 D1 0.67735 0.00001 0.00134 0.01936 0.02082 0.69817 D2 -2.48912 -0.00004 -0.00059 0.01612 0.01572 -2.47341 D3 -1.31322 -0.00013 0.00222 0.01714 0.01930 -1.29392 D4 1.80349 -0.00018 0.00029 0.01389 0.01420 1.81769 D5 2.83849 -0.00003 0.00222 0.02084 0.02314 2.86163 D6 -0.32798 -0.00007 0.00029 0.01759 0.01804 -0.30994 D7 2.14135 -0.00039 -0.00967 -0.06862 -0.07827 2.06308 D8 -1.98905 -0.00042 -0.00917 -0.07383 -0.08319 -2.07224 D9 0.01133 -0.00021 -0.01046 -0.06880 -0.07921 -0.06788 D10 -2.14073 -0.00027 -0.00971 -0.06614 -0.07568 -2.21641 D11 0.01205 -0.00031 -0.00922 -0.07135 -0.08060 -0.06855 D12 2.01243 -0.00009 -0.01050 -0.06632 -0.07662 1.93581 D13 -0.02199 -0.00035 -0.01042 -0.06951 -0.07983 -0.10182 D14 2.13079 -0.00038 -0.00992 -0.07472 -0.08474 2.04605 D15 -2.15201 -0.00017 -0.01120 -0.06969 -0.08076 -2.23277 D16 -3.12879 0.00033 0.00527 0.01808 0.02334 -3.10545 D17 0.02538 0.00016 0.00677 0.02042 0.02723 0.05261 D18 -0.01376 0.00028 0.00321 0.01459 0.01784 0.00408 D19 3.14041 0.00011 0.00471 0.01693 0.02173 -3.12104 D20 -1.52036 0.00005 -0.00873 -0.01743 -0.02608 -1.54644 D21 2.72939 0.00014 -0.00384 -0.01054 -0.01441 2.71498 D22 0.59383 0.00011 -0.00191 -0.00559 -0.00759 0.58625 D23 1.63309 -0.00011 -0.00732 -0.01526 -0.02247 1.61062 D24 -0.40034 -0.00002 -0.00243 -0.00837 -0.01080 -0.41114 D25 -2.53590 -0.00005 -0.00049 -0.00342 -0.00398 -2.53988 D26 1.22634 -0.00024 -0.00604 -0.05551 -0.06157 1.16477 D27 -3.03639 -0.00035 -0.00330 -0.04275 -0.04575 -3.08215 D28 -0.89466 -0.00059 -0.00804 -0.04788 -0.05562 -0.95028 D29 -2.95479 0.00008 -0.00086 -0.04853 -0.04961 -3.00440 D30 -0.93434 -0.00003 0.00188 -0.03577 -0.03380 -0.96813 D31 1.20739 -0.00027 -0.00286 -0.04090 -0.04366 1.16373 D32 -0.92233 0.00017 -0.00436 -0.04320 -0.04765 -0.96999 D33 1.09812 0.00006 -0.00162 -0.03043 -0.03184 1.06628 D34 -3.04333 -0.00018 -0.00636 -0.03556 -0.04170 -3.08504 D35 0.62034 0.00035 0.01366 0.08284 0.09630 0.71664 D36 -1.52909 0.00034 0.01288 0.08793 0.10080 -1.42830 D37 2.75383 0.00025 0.01322 0.08333 0.09630 2.85013 D38 -1.50143 0.00041 0.00961 0.09146 0.10113 -1.40031 D39 2.63232 0.00040 0.00883 0.09656 0.10563 2.73794 D40 0.63206 0.00030 0.00916 0.09196 0.10112 0.73319 D41 2.76526 0.00011 0.01105 0.08273 0.09369 2.85896 D42 0.61583 0.00010 0.01027 0.08782 0.09819 0.71402 D43 -1.38442 0.00001 0.01060 0.08322 0.09369 -1.29073 Item Value Threshold Converged? Maximum Force 0.003183 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.160008 0.001800 NO RMS Displacement 0.042223 0.001200 NO Predicted change in Energy=-3.291587D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088781 -1.489620 0.225477 2 1 0 -0.064100 -2.429464 -0.362859 3 1 0 -0.213027 -1.805116 1.284225 4 6 0 -1.302301 -0.693550 -0.154227 5 1 0 -2.204468 -1.281540 -0.309665 6 6 0 -1.299619 0.638917 -0.262146 7 1 0 -2.190867 1.208575 -0.505572 8 6 0 -0.037948 1.428581 -0.069284 9 1 0 0.072504 1.682085 1.006308 10 1 0 -0.100385 2.399626 -0.600702 11 6 0 1.173160 0.630997 -0.572724 12 1 0 1.105064 0.515229 -1.672624 13 1 0 2.112113 1.187740 -0.374896 14 6 0 1.259329 -0.759785 0.076693 15 1 0 1.732771 -0.670157 1.073049 16 1 0 1.944437 -1.389767 -0.524637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109079 0.000000 3 H 1.111720 1.767732 0.000000 4 C 1.500178 2.142444 2.119255 0.000000 5 H 2.192215 2.429349 2.603931 1.088025 0.000000 6 C 2.496913 3.309322 3.089538 1.336833 2.123480 7 H 3.497635 4.216495 4.024619 2.128632 2.497847 8 C 2.933490 3.869287 3.509906 2.471689 3.477981 9 H 3.270385 4.335679 3.509891 2.980029 3.962255 10 H 3.976046 4.835080 4.609284 3.348385 4.250042 11 C 2.593576 3.307760 3.362205 2.838568 3.890420 12 H 3.007902 3.428359 3.983004 3.092262 4.004877 13 H 3.517476 4.221399 4.137167 3.904635 4.973377 14 C 1.540193 2.175430 2.172253 2.572869 3.524115 15 H 2.169781 2.895814 2.262489 3.273899 4.217528 16 H 2.169474 2.267456 2.845899 3.341141 4.155880 6 7 8 9 10 6 C 0.000000 7 H 1.085398 0.000000 8 C 1.500860 2.207671 0.000000 9 H 2.140070 2.762760 1.110568 0.000000 10 H 2.157054 2.407856 1.108707 1.768399 0.000000 11 C 2.492219 3.413910 1.535049 2.193073 2.179621 12 H 2.790564 3.564534 2.170573 3.099098 2.480540 13 H 3.457432 4.305014 2.184986 2.512391 2.532747 14 C 2.935880 4.014639 2.548172 2.869750 3.505647 15 H 3.562557 4.627808 2.974066 2.879927 3.947844 16 H 3.835148 4.883900 3.475670 3.909501 4.306575 11 12 13 14 15 11 C 0.000000 12 H 1.108070 0.000000 13 H 1.109384 1.774969 0.000000 14 C 1.537349 2.170154 2.173483 0.000000 15 H 2.171344 3.055794 2.385839 1.106755 0.000000 16 H 2.163485 2.377274 2.587292 1.108083 1.765005 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 -1.438752 0.366843 0.112373 2 1 0 -2.265754 0.488073 -0.616618 3 1 0 -1.885084 0.585001 1.106916 4 6 0 -0.386444 1.403853 -0.147995 5 1 0 -0.769485 2.389925 -0.402437 6 6 0 0.923787 1.159579 -0.044323 7 1 0 1.676625 1.925197 -0.202915 8 6 0 1.431534 -0.214533 0.282155 9 1 0 1.492543 -0.327968 1.385229 10 1 0 2.467593 -0.346230 -0.089960 11 6 0 0.513756 -1.282047 -0.329787 12 1 0 0.582545 -1.235732 -1.434749 13 1 0 0.853247 -2.297128 -0.038083 14 6 0 -0.952402 -1.094416 0.092842 15 1 0 -1.104452 -1.538517 1.095121 16 1 0 -1.596646 -1.678294 -0.594095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6571250 4.5433250 2.5352449 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 146.2461990441 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: "H:\TSLAB\exercise\1\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999680 -0.000807 -0.001361 0.025253 Ang= -2.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.316436526950E-02 A.U. after 11 cycles NFock= 10 Conv=0.44D-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 -0.001068894 -0.000436499 -0.000979437 2 1 -0.000244420 0.000460711 -0.000381843 3 1 0.000206451 -0.000444884 0.000051118 4 6 -0.000036633 0.000474874 0.001235062 5 1 -0.000146494 -0.000075295 -0.000023334 6 6 0.001559179 -0.000718290 -0.000454812 7 1 -0.000167680 0.000031486 0.000040489 8 6 -0.001164592 0.002152495 -0.000821175 9 1 0.000933861 -0.000954021 -0.000589960 10 1 0.000400109 -0.000797482 0.000240990 11 6 0.001353114 -0.001331047 0.001344021 12 1 -0.000452249 0.000561891 0.000285354 13 1 -0.002101691 -0.000448844 -0.000530708 14 6 0.001249326 0.000583993 -0.000065115 15 1 -0.000450779 0.000659240 0.000138860 16 1 0.000131392 0.000281672 0.000510490 ------------------------------------------------------------------- Cartesian Forces: Max 0.002152495 RMS 0.000808772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002098706 RMS 0.000437753 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -4.56D-04 DEPred=-3.29D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-01 DXNew= 2.4000D+00 1.2441D+00 Trust test= 1.38D+00 RLast= 4.15D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00075 0.00660 0.01326 0.01346 0.01848 Eigenvalues --- 0.02785 0.02835 0.03622 0.04398 0.04764 Eigenvalues --- 0.04917 0.05583 0.05691 0.07152 0.07873 Eigenvalues --- 0.08180 0.09123 0.09908 0.10067 0.11412 Eigenvalues --- 0.12462 0.16001 0.16031 0.18786 0.19555 Eigenvalues --- 0.21939 0.27759 0.28273 0.29919 0.31400 Eigenvalues --- 0.32477 0.32662 0.32683 0.32887 0.33016 Eigenvalues --- 0.33105 0.34521 0.35477 0.36020 0.37811 Eigenvalues --- 0.43621 0.58549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-6.51531595D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.04036 -1.04036 Iteration 1 RMS(Cart)= 0.09706645 RMS(Int)= 0.03258194 Iteration 2 RMS(Cart)= 0.03119613 RMS(Int)= 0.00282470 Iteration 3 RMS(Cart)= 0.00073125 RMS(Int)= 0.00275260 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00275260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09586 -0.00019 -0.00028 -0.00140 -0.00167 2.09418 R2 2.10085 0.00015 -0.00091 0.00048 -0.00044 2.10041 R3 2.83492 -0.00045 0.00035 0.00150 0.00274 2.83767 R4 2.91054 0.00089 -0.00240 0.00024 -0.00432 2.90622 R5 2.05607 0.00017 -0.00128 0.00023 -0.00105 2.05502 R6 2.52625 -0.00043 -0.00099 0.00058 0.00218 2.52843 R7 2.05111 0.00015 -0.00662 -0.00187 -0.00849 2.04262 R8 2.83621 -0.00067 -0.00320 0.00700 0.00582 2.84203 R9 2.09867 -0.00070 -0.00682 -0.00073 -0.00756 2.09111 R10 2.09515 -0.00084 0.00505 0.00344 0.00849 2.10364 R11 2.90082 -0.00111 -0.00069 0.00381 0.00317 2.90399 R12 2.09395 -0.00031 -0.01068 -0.00034 -0.01102 2.08293 R13 2.09643 -0.00210 0.00491 -0.00319 0.00172 2.09815 R14 2.90517 -0.00094 0.00049 -0.00089 -0.00338 2.90179 R15 2.09146 -0.00001 -0.00149 -0.00076 -0.00225 2.08921 R16 2.09397 -0.00036 -0.00073 -0.00244 -0.00316 2.09081 A1 1.84128 0.00001 0.00161 0.00169 0.00208 1.84336 A2 1.91072 -0.00009 0.00094 -0.00099 0.00226 1.91297 A3 1.90798 0.00030 0.00249 0.00413 0.01017 1.91814 A4 1.87678 0.00013 -0.00150 0.00029 0.00267 1.87946 A5 1.90107 -0.00018 -0.00103 -0.00398 -0.00303 1.89804 A6 2.01765 -0.00017 -0.00225 -0.00100 -0.01313 2.00452 A7 2.00438 0.00005 -0.00295 -0.00461 -0.00564 1.99873 A8 2.15044 -0.00008 0.00245 0.00819 0.00664 2.15708 A9 2.12796 0.00003 0.00036 -0.00293 -0.00064 2.12732 A10 2.14074 -0.00028 0.00554 -0.00277 0.00419 2.14492 A11 2.11266 0.00043 -0.00502 0.00447 -0.00344 2.10922 A12 2.02968 -0.00015 -0.00057 -0.00182 -0.00098 2.02870 A13 1.90515 0.00057 0.00533 0.01085 0.01631 1.92146 A14 1.93038 0.00030 -0.00915 0.00515 -0.00160 1.92878 A15 1.92593 -0.00021 -0.00812 -0.00811 -0.02014 1.90579 A16 1.84408 0.00035 -0.00831 -0.00234 -0.01123 1.83285 A17 1.93667 -0.00100 0.01683 -0.00825 0.00963 1.94631 A18 1.92016 0.00002 0.00372 0.00312 0.00786 1.92802 A19 1.90852 -0.00047 0.00525 0.00001 0.00767 1.91619 A20 1.92680 -0.00076 0.01064 0.00677 0.02028 1.94708 A21 1.95598 0.00065 -0.02116 -0.02314 -0.05429 1.90169 A22 1.85610 0.00011 0.00610 0.00628 0.01052 1.86663 A23 1.90524 0.00017 0.00326 0.00791 0.01277 1.91801 A24 1.90841 0.00026 -0.00249 0.00379 0.00567 1.91408 A25 2.00471 -0.00042 -0.01441 -0.01840 -0.04610 1.95861 A26 1.90269 0.00022 0.00307 0.00281 0.00935 1.91204 A27 1.90095 0.00026 0.00411 0.00742 0.01593 1.91689 A28 1.90816 -0.00001 0.00214 -0.00110 0.00396 1.91213 A29 1.89626 -0.00003 0.00601 0.00746 0.01851 1.91477 A30 1.84429 0.00002 0.00026 0.00362 0.00173 1.84602 D1 0.69817 0.00006 0.02166 0.08137 0.10426 0.80243 D2 -2.47341 0.00029 0.01635 0.10544 0.12378 -2.34963 D3 -1.29392 0.00002 0.02008 0.07973 0.09924 -1.19468 D4 1.81769 0.00024 0.01477 0.10380 0.11876 1.93645 D5 2.86163 0.00026 0.02408 0.08534 0.10983 2.97147 D6 -0.30994 0.00049 0.01877 0.10941 0.12936 -0.18058 D7 2.06308 -0.00031 -0.08143 -0.18488 -0.26570 1.79738 D8 -2.07224 -0.00045 -0.08655 -0.19726 -0.28559 -2.35783 D9 -0.06788 -0.00017 -0.08240 -0.18747 -0.26952 -0.33740 D10 -2.21641 -0.00023 -0.07874 -0.18280 -0.25938 -2.47579 D11 -0.06855 -0.00037 -0.08385 -0.19518 -0.27926 -0.34781 D12 1.93581 -0.00009 -0.07971 -0.18539 -0.26320 1.67261 D13 -0.10182 -0.00031 -0.08305 -0.18617 -0.26712 -0.36893 D14 2.04605 -0.00045 -0.08816 -0.19855 -0.28700 1.75905 D15 -2.23277 -0.00017 -0.08402 -0.18876 -0.27094 -2.50371 D16 -3.10545 -0.00006 0.02428 -0.00012 0.02376 -3.08169 D17 0.05261 -0.00009 0.02832 0.00851 0.03653 0.08914 D18 0.00408 0.00018 0.01856 0.02561 0.04461 0.04870 D19 -3.12104 0.00014 0.02261 0.03423 0.05738 -3.06366 D20 -1.54644 0.00067 -0.02713 -0.03259 -0.05905 -1.60549 D21 2.71498 -0.00026 -0.01499 -0.03904 -0.05409 2.66089 D22 0.58625 -0.00034 -0.00789 -0.04097 -0.04951 0.53673 D23 1.61062 0.00064 -0.02338 -0.02448 -0.04714 1.56347 D24 -0.41114 -0.00029 -0.01124 -0.03093 -0.04219 -0.45333 D25 -2.53988 -0.00037 -0.00414 -0.03286 -0.03761 -2.57749 D26 1.16477 0.00040 -0.06405 -0.04895 -0.11245 1.05232 D27 -3.08215 -0.00018 -0.04760 -0.03740 -0.08261 3.11843 D28 -0.95028 0.00007 -0.05786 -0.04378 -0.09871 -1.04899 D29 -3.00440 0.00032 -0.05161 -0.04620 -0.09917 -3.10357 D30 -0.96813 -0.00026 -0.03516 -0.03465 -0.06932 -1.03746 D31 1.16373 -0.00001 -0.04542 -0.04103 -0.08543 1.07830 D32 -0.96999 0.00015 -0.04958 -0.05212 -0.10231 -1.07230 D33 1.06628 -0.00043 -0.03313 -0.04056 -0.07247 0.99381 D34 -3.08504 -0.00018 -0.04339 -0.04694 -0.08857 3.10958 D35 0.71664 0.00025 0.10018 0.15861 0.25706 0.97369 D36 -1.42830 0.00026 0.10487 0.16897 0.27406 -1.15424 D37 2.85013 0.00027 0.10018 0.16122 0.25954 3.10967 D38 -1.40031 0.00029 0.10521 0.16828 0.27380 -1.12650 D39 2.73794 0.00031 0.10989 0.17865 0.29080 3.02875 D40 0.73319 0.00031 0.10521 0.17089 0.27629 1.00948 D41 2.85896 -0.00009 0.09747 0.15423 0.25052 3.10947 D42 0.71402 -0.00007 0.10215 0.16459 0.26752 0.98154 D43 -1.29073 -0.00007 0.09747 0.15683 0.25300 -1.03773 Item Value Threshold Converged? Maximum Force 0.002099 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.505317 0.001800 NO RMS Displacement 0.125192 0.001200 NO Predicted change in Energy=-5.195077D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074115 -1.505187 0.155701 2 1 0 -0.009073 -2.351036 -0.557322 3 1 0 -0.219437 -1.967535 1.155963 4 6 0 -1.293160 -0.682685 -0.148121 5 1 0 -2.198292 -1.261903 -0.314948 6 6 0 -1.289701 0.654234 -0.201452 7 1 0 -2.184432 1.237420 -0.367913 8 6 0 -0.007295 1.428134 -0.066000 9 1 0 0.164912 1.696015 0.993755 10 1 0 -0.080706 2.401450 -0.601238 11 6 0 1.150494 0.590266 -0.630828 12 1 0 0.968834 0.372876 -1.696035 13 1 0 2.115665 1.135904 -0.571840 14 6 0 1.249310 -0.721813 0.160770 15 1 0 1.546151 -0.503679 1.203157 16 1 0 2.058729 -1.349709 -0.257234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108194 0.000000 3 H 1.111489 1.768240 0.000000 4 C 1.501629 2.144696 2.122347 0.000000 5 H 2.189253 2.457160 2.564637 1.087470 0.000000 6 C 2.503659 3.286077 3.140336 1.337986 2.123676 7 H 3.499930 4.200605 4.056494 2.128257 2.499923 8 C 2.942446 3.810975 3.615075 2.473004 3.478325 9 H 3.317705 4.337596 3.687226 3.014642 4.005835 10 H 3.979298 4.753229 4.711160 3.344734 4.241025 11 C 2.551317 3.162477 3.407592 2.797294 3.839881 12 H 2.836158 3.110091 3.876004 2.937152 3.822380 13 H 3.507109 4.083317 4.250805 3.886758 4.942236 14 C 1.537906 2.180265 2.167822 2.561464 3.521927 15 H 2.173809 2.988434 2.293993 3.149553 4.111010 16 H 2.178006 2.317005 2.751159 3.419354 4.258318 6 7 8 9 10 6 C 0.000000 7 H 1.080907 0.000000 8 C 1.503939 2.206230 0.000000 9 H 2.151680 2.753882 1.106569 0.000000 10 H 2.162004 2.415589 1.113199 1.761241 0.000000 11 C 2.478509 3.407296 1.536726 2.198482 2.190232 12 H 2.722852 3.529084 2.173341 3.103540 2.532830 13 H 3.459149 4.306127 2.201870 2.563250 2.535057 14 C 2.910547 3.988569 2.500550 2.777710 3.479133 15 H 3.369829 4.406466 2.784934 2.605826 3.787120 16 H 3.902676 4.970906 3.467194 3.798414 4.332056 11 12 13 14 15 11 C 0.000000 12 H 1.102237 0.000000 13 H 1.110295 1.777990 0.000000 14 C 1.535559 2.173645 2.176786 0.000000 15 H 2.171811 3.083336 2.482578 1.105563 0.000000 16 H 2.174389 2.495059 2.506091 1.106409 1.763872 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 -1.446025 0.351818 0.055129 2 1 0 -2.180015 0.409229 -0.773156 3 1 0 -2.012032 0.613648 0.975177 4 6 0 -0.383962 1.395372 -0.139566 5 1 0 -0.762195 2.381095 -0.400105 6 6 0 0.924568 1.155506 0.003332 7 1 0 1.676105 1.927164 -0.086645 8 6 0 1.429258 -0.236696 0.265810 9 1 0 1.508906 -0.413054 1.355329 10 1 0 2.465915 -0.355381 -0.122093 11 6 0 0.486422 -1.250108 -0.401712 12 1 0 0.458397 -1.073510 -1.489348 13 1 0 0.836513 -2.293079 -0.252042 14 6 0 -0.920957 -1.087324 0.190511 15 1 0 -0.909587 -1.378227 1.257055 16 1 0 -1.617843 -1.789292 -0.305202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7074803 4.5581104 2.5772724 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 146.5879141633 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: "H:\TSLAB\exercise\1\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.001861 -0.004590 -0.000629 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.370022052726E-02 A.U. after 13 cycles NFock= 12 Conv=0.37D-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 -0.001368742 -0.001492184 0.000241698 2 1 -0.000147023 0.000636342 -0.000816776 3 1 0.000022258 -0.001023259 -0.000131691 4 6 -0.000593954 0.000712630 0.000976498 5 1 -0.000909414 -0.000050645 0.001247339 6 6 0.004333373 -0.001793106 0.000317141 7 1 -0.001897132 0.000908969 -0.000641734 8 6 -0.002572661 0.005721066 -0.005294071 9 1 0.000855835 -0.001309482 0.000663485 10 1 0.000448975 -0.003012046 0.000630413 11 6 0.003735020 0.000928344 0.006534374 12 1 0.000238337 0.000331594 -0.002109112 13 1 -0.003676844 -0.000134574 -0.000295709 14 6 0.001917816 -0.000883446 -0.001968592 15 1 -0.000024958 0.000562776 0.000520487 16 1 -0.000360886 -0.000102979 0.000126250 ------------------------------------------------------------------- Cartesian Forces: Max 0.006534374 RMS 0.002052498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003278097 RMS 0.000881129 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= -5.36D-04 DEPred=-5.20D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.22D+00 DXNew= 2.4000D+00 3.6653D+00 Trust test= 1.03D+00 RLast= 1.22D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00081 0.00763 0.01327 0.01449 0.01893 Eigenvalues --- 0.02835 0.03020 0.03774 0.04463 0.04931 Eigenvalues --- 0.04984 0.05608 0.05901 0.06843 0.07557 Eigenvalues --- 0.07741 0.08715 0.09624 0.09935 0.11193 Eigenvalues --- 0.12334 0.16007 0.16030 0.17964 0.18904 Eigenvalues --- 0.21941 0.27717 0.28263 0.29987 0.31652 Eigenvalues --- 0.32476 0.32655 0.32709 0.32968 0.33016 Eigenvalues --- 0.33154 0.34300 0.35483 0.35976 0.37847 Eigenvalues --- 0.43353 0.58589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.88643021D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.90818 -1.28118 1.37300 Iteration 1 RMS(Cart)= 0.05169015 RMS(Int)= 0.00287818 Iteration 2 RMS(Cart)= 0.00179267 RMS(Int)= 0.00252168 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00252168 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00252168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09418 0.00003 0.00052 -0.00053 -0.00001 2.09417 R2 2.10041 0.00030 0.00124 -0.00052 0.00072 2.10113 R3 2.83767 0.00070 -0.00072 -0.00163 -0.00330 2.83437 R4 2.90622 0.00234 0.00356 -0.00101 0.00453 2.91075 R5 2.05502 0.00059 0.00178 -0.00066 0.00112 2.05614 R6 2.52843 0.00015 0.00110 -0.00357 -0.00499 2.52344 R7 2.04262 0.00216 0.00951 -0.00315 0.00636 2.04898 R8 2.84203 -0.00086 0.00369 -0.01016 -0.00831 2.83373 R9 2.09111 0.00045 0.00970 -0.00420 0.00550 2.09662 R10 2.10364 -0.00297 -0.00744 -0.00249 -0.00994 2.09371 R11 2.90399 -0.00102 0.00062 0.00127 0.00184 2.90584 R12 2.08293 0.00193 0.01510 -0.00553 0.00957 2.09250 R13 2.09815 -0.00328 -0.00664 -0.00220 -0.00884 2.08931 R14 2.90179 0.00068 -0.00034 0.00317 0.00579 2.90758 R15 2.08921 0.00060 0.00218 -0.00032 0.00185 2.09106 R16 2.09081 -0.00025 0.00125 -0.00146 -0.00020 2.09060 A1 1.84336 -0.00012 -0.00232 0.00291 0.00169 1.84505 A2 1.91297 -0.00019 -0.00145 -0.00447 -0.00785 1.90513 A3 1.91814 0.00077 -0.00422 -0.00034 -0.00775 1.91039 A4 1.87946 0.00055 0.00173 0.00659 0.00484 1.88430 A5 1.89804 -0.00015 0.00164 0.00233 0.00232 1.90036 A6 2.00452 -0.00083 0.00417 -0.00604 0.00672 2.01124 A7 1.99873 0.00014 0.00441 -0.00279 -0.00001 1.99872 A8 2.15708 0.00022 -0.00385 0.00556 0.00484 2.16192 A9 2.12732 -0.00035 -0.00042 -0.00273 -0.00478 2.12255 A10 2.14492 -0.00090 -0.00770 -0.00051 -0.00939 2.13554 A11 2.10922 0.00120 0.00694 0.00570 0.01486 2.12408 A12 2.02870 -0.00029 0.00084 -0.00482 -0.00515 2.02355 A13 1.92146 -0.00016 -0.00853 -0.00316 -0.01182 1.90964 A14 1.92878 0.00070 0.01223 -0.00968 0.00025 1.92903 A15 1.90579 -0.00011 0.01256 0.00389 0.02005 1.92584 A16 1.83285 0.00077 0.01200 -0.00120 0.01135 1.84420 A17 1.94631 -0.00117 -0.02309 0.00490 -0.01923 1.92707 A18 1.92802 0.00001 -0.00563 0.00482 -0.00149 1.92653 A19 1.91619 -0.00072 -0.00764 -0.00567 -0.01576 1.90043 A20 1.94708 -0.00121 -0.01590 0.00315 -0.01534 1.93173 A21 1.90169 0.00147 0.03291 -0.00552 0.03692 1.93860 A22 1.86663 0.00002 -0.00901 0.00191 -0.00533 1.86130 A23 1.91801 -0.00063 -0.00547 0.00176 -0.00514 1.91286 A24 1.91408 0.00101 0.00276 0.00457 0.00310 1.91719 A25 1.95861 -0.00006 0.02325 -0.00944 0.02619 1.98480 A26 1.91204 -0.00039 -0.00491 -0.00280 -0.01113 1.90092 A27 1.91689 0.00037 -0.00689 0.00347 -0.00743 1.90946 A28 1.91213 -0.00011 -0.00319 -0.00048 -0.00626 1.90587 A29 1.91477 0.00009 -0.00963 0.00897 -0.00543 1.90934 A30 1.84602 0.00012 -0.00051 0.00089 0.00246 1.84848 D1 0.80243 0.00062 -0.03815 0.07024 0.03087 0.83329 D2 -2.34963 0.00102 -0.03294 0.07452 0.03979 -2.30984 D3 -1.19468 0.00056 -0.03561 0.06557 0.03032 -1.16436 D4 1.93645 0.00096 -0.03040 0.06985 0.03925 1.97570 D5 2.97147 0.00088 -0.04186 0.06169 0.01925 2.99072 D6 -0.18058 0.00128 -0.03665 0.06597 0.02818 -0.15241 D7 1.79738 -0.00007 0.13187 -0.08747 0.04385 1.84123 D8 -2.35783 -0.00052 0.14044 -0.09640 0.04557 -2.31226 D9 -0.33740 -0.00039 0.13350 -0.09496 0.03813 -0.29927 D10 -2.47579 0.00014 0.12773 -0.08288 0.04294 -2.43285 D11 -0.34781 -0.00032 0.13630 -0.09181 0.04466 -0.30316 D12 1.67261 -0.00019 0.12936 -0.09037 0.03722 1.70984 D13 -0.36893 0.00019 0.13413 -0.07671 0.05552 -0.31341 D14 1.75905 -0.00027 0.14271 -0.08563 0.05723 1.81628 D15 -2.50371 -0.00014 0.13576 -0.08419 0.04980 -2.45391 D16 -3.08169 -0.00070 -0.03422 0.00409 -0.03009 -3.11178 D17 0.08914 -0.00069 -0.04074 -0.01125 -0.05205 0.03709 D18 0.04870 -0.00027 -0.02859 0.00868 -0.02053 0.02817 D19 -3.06366 -0.00025 -0.03511 -0.00666 -0.04249 -3.10615 D20 -1.60549 0.00076 0.04123 -0.03216 0.00842 -1.59707 D21 2.66089 -0.00048 0.02475 -0.02318 0.00145 2.66234 D22 0.53673 -0.00087 0.01496 -0.02554 -0.01020 0.52653 D23 1.56347 0.00079 0.03518 -0.04657 -0.01212 1.55136 D24 -0.45333 -0.00046 0.01870 -0.03760 -0.01908 -0.47241 D25 -2.57749 -0.00084 0.00891 -0.03995 -0.03073 -2.60822 D26 1.05232 0.00127 0.09486 0.00601 0.10035 1.15267 D27 3.11843 0.00009 0.07041 0.00669 0.07485 -3.08991 D28 -1.04899 0.00157 0.08543 0.01073 0.09363 -0.95537 D29 -3.10357 0.00024 0.07722 0.00789 0.08630 -3.01727 D30 -1.03746 -0.00095 0.05277 0.00857 0.06080 -0.97666 D31 1.07830 0.00053 0.06778 0.01261 0.07958 1.15788 D32 -1.07230 0.00047 0.07482 0.01243 0.08769 -0.98461 D33 0.99381 -0.00071 0.05037 0.01311 0.06219 1.05600 D34 3.10958 0.00077 0.06539 0.01715 0.08097 -3.09264 D35 0.97369 -0.00097 -0.15582 0.04188 -0.11290 0.86079 D36 -1.15424 -0.00035 -0.16356 0.05213 -0.11192 -1.26616 D37 3.10967 -0.00048 -0.15605 0.04625 -0.10832 3.00135 D38 -1.12650 -0.00062 -0.16399 0.05118 -0.11340 -1.23990 D39 3.02875 0.00000 -0.17173 0.06143 -0.11241 2.91634 D40 1.00948 -0.00013 -0.16421 0.05555 -0.10881 0.90066 D41 3.10947 -0.00087 -0.15164 0.04513 -0.10573 3.00375 D42 0.98154 -0.00026 -0.15938 0.05537 -0.10475 0.87679 D43 -1.03773 -0.00039 -0.15187 0.04950 -0.10114 -1.13888 Item Value Threshold Converged? Maximum Force 0.003278 0.000450 NO RMS Force 0.000881 0.000300 NO Maximum Displacement 0.213546 0.001800 NO RMS Displacement 0.051560 0.001200 NO Predicted change in Energy=-1.602221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082099 -1.509850 0.167459 2 1 0 -0.039684 -2.354369 -0.548828 3 1 0 -0.207490 -1.972077 1.170894 4 6 0 -1.301391 -0.683988 -0.117012 5 1 0 -2.217624 -1.258276 -0.237818 6 6 0 -1.291571 0.647568 -0.217092 7 1 0 -2.193018 1.222658 -0.396867 8 6 0 -0.022822 1.437579 -0.095475 9 1 0 0.127103 1.733839 0.963157 10 1 0 -0.099643 2.385743 -0.663470 11 6 0 1.172571 0.609352 -0.595078 12 1 0 1.059767 0.437391 -1.683114 13 1 0 2.117780 1.166490 -0.458836 14 6 0 1.253008 -0.742386 0.135468 15 1 0 1.595372 -0.574770 1.174280 16 1 0 2.027625 -1.372153 -0.341253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108187 0.000000 3 H 1.111872 1.769676 0.000000 4 C 1.499882 2.137415 2.124734 0.000000 5 H 2.188151 2.457961 2.556290 1.088064 0.000000 6 C 2.503030 3.269388 3.156624 1.335348 2.119020 7 H 3.498720 4.177925 4.075110 2.123350 2.486148 8 C 2.959728 3.818990 3.641915 2.477145 3.479231 9 H 3.346404 4.362036 3.726784 3.008862 3.986582 10 H 3.983265 4.741878 4.729389 3.341566 4.236260 11 C 2.578115 3.202397 3.418625 2.832272 3.887041 12 H 2.918943 3.207697 3.944216 3.047168 3.963011 13 H 3.520584 4.130278 4.232435 3.902800 4.972330 14 C 1.540304 2.176650 2.171935 2.567511 3.528566 15 H 2.168403 2.968077 2.280962 3.173421 4.123122 16 H 2.174554 2.298174 2.764460 3.406788 4.248036 6 7 8 9 10 6 C 0.000000 7 H 1.084275 0.000000 8 C 1.499544 2.201539 0.000000 9 H 2.141403 2.737504 1.109481 0.000000 10 H 2.154344 2.409577 1.107941 1.767005 0.000000 11 C 2.493257 3.426750 1.537702 2.187594 2.186040 12 H 2.778882 3.584924 2.166327 3.090855 2.485957 13 H 3.457079 4.311609 2.188081 2.511324 2.538783 14 C 2.920814 4.002483 2.536400 2.843312 3.500451 15 H 3.429937 4.477850 2.877565 2.744096 3.874924 16 H 3.887384 4.954791 3.487024 3.867901 4.330228 11 12 13 14 15 11 C 0.000000 12 H 1.107302 0.000000 13 H 1.105615 1.774777 0.000000 14 C 1.538624 2.176340 2.178264 0.000000 15 H 2.170606 3.078318 2.443760 1.106543 0.000000 16 H 2.172995 2.451895 2.542963 1.106300 1.766212 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 -1.465085 0.296850 0.052010 2 1 0 -2.189560 0.339277 -0.785495 3 1 0 -2.052139 0.519766 0.969581 4 6 0 -0.447556 1.384994 -0.121836 5 1 0 -0.866901 2.363768 -0.345518 6 6 0 0.869969 1.195879 -0.014511 7 1 0 1.582889 2.006195 -0.118361 8 6 0 1.452429 -0.160502 0.249311 9 1 0 1.562213 -0.308262 1.343415 10 1 0 2.477029 -0.230829 -0.166360 11 6 0 0.554254 -1.254154 -0.352131 12 1 0 0.565562 -1.160664 -1.455422 13 1 0 0.950532 -2.258789 -0.115365 14 6 0 -0.890534 -1.128067 0.161730 15 1 0 -0.929905 -1.450226 1.219606 16 1 0 -1.540579 -1.830235 -0.393520 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6819967 4.5363018 2.5380391 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 146.3228316524 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: "H:\TSLAB\exercise\1\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 0.003003 0.002559 -0.021811 Ang= 2.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.425993011888E-02 A.U. after 12 cycles NFock= 11 Conv=0.87D-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 -0.000020404 -0.000103268 -0.000698632 2 1 -0.000218725 -0.000025583 -0.000719932 3 1 0.000262168 -0.000512025 -0.000479772 4 6 -0.000033292 -0.001481664 0.000207338 5 1 -0.000656915 -0.000336600 0.000721350 6 6 0.001239102 0.000778373 0.000295756 7 1 -0.001065576 0.000606446 -0.000332421 8 6 0.000896726 0.001343892 -0.000534268 9 1 0.000253374 -0.000452810 0.000097079 10 1 0.000695957 -0.000753747 -0.000139993 11 6 -0.000997375 -0.001962799 0.001148467 12 1 0.000540557 -0.000187561 -0.000061161 13 1 -0.000987562 -0.000055781 -0.000021888 14 6 0.000020786 0.002145670 0.000234635 15 1 0.000120247 0.000714058 0.000170709 16 1 -0.000049069 0.000283399 0.000112732 ------------------------------------------------------------------- Cartesian Forces: Max 0.002145670 RMS 0.000733216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002418974 RMS 0.000511945 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= -5.60D-04 DEPred=-1.60D-04 R= 3.49D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-01 DXNew= 4.0363D+00 1.3579D+00 Trust test= 3.49D+00 RLast= 4.53D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00112 0.00470 0.01197 0.01333 0.01823 Eigenvalues --- 0.02846 0.02934 0.03863 0.04386 0.04744 Eigenvalues --- 0.04953 0.05502 0.05600 0.06841 0.07701 Eigenvalues --- 0.08016 0.08954 0.09713 0.09991 0.11357 Eigenvalues --- 0.12259 0.16010 0.16024 0.18370 0.19089 Eigenvalues --- 0.21974 0.27220 0.28272 0.30557 0.31394 Eigenvalues --- 0.32489 0.32634 0.32670 0.32868 0.33012 Eigenvalues --- 0.33183 0.33908 0.35442 0.35563 0.37280 Eigenvalues --- 0.43582 0.58765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-8.76528375D-05. DidBck=T Rises=F En-DIIS coefs: 0.71213 0.28787 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09766354 RMS(Int)= 0.01764885 Iteration 2 RMS(Cart)= 0.01740405 RMS(Int)= 0.00159080 Iteration 3 RMS(Cart)= 0.00023850 RMS(Int)= 0.00157516 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00157516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09417 0.00048 0.00000 0.00000 0.00000 2.09417 R2 2.10113 -0.00025 -0.00021 -0.00039 -0.00060 2.10054 R3 2.83437 0.00003 0.00095 -0.00135 -0.00132 2.83305 R4 2.91075 0.00055 -0.00130 -0.00122 -0.00406 2.90670 R5 2.05614 0.00065 -0.00032 0.00198 0.00166 2.05780 R6 2.52344 0.00176 0.00144 -0.00191 0.00006 2.52350 R7 2.04898 0.00126 -0.00183 0.00373 0.00190 2.05088 R8 2.83373 0.00039 0.00239 -0.00312 0.00080 2.83453 R9 2.09662 0.00001 -0.00158 0.00331 0.00173 2.09835 R10 2.09371 -0.00062 0.00286 -0.00589 -0.00303 2.09067 R11 2.90584 -0.00153 -0.00053 0.00155 0.00186 2.90769 R12 2.09250 0.00003 -0.00276 0.00558 0.00283 2.09532 R13 2.08931 -0.00088 0.00255 -0.00929 -0.00675 2.08256 R14 2.90758 -0.00242 -0.00167 0.00155 -0.00049 2.90709 R15 2.09106 0.00031 -0.00053 0.00145 0.00091 2.09198 R16 2.09060 -0.00024 0.00006 -0.00369 -0.00363 2.08698 A1 1.84505 -0.00008 -0.00049 0.00430 0.00286 1.84791 A2 1.90513 -0.00008 0.00226 -0.00907 -0.00467 1.90045 A3 1.91039 0.00042 0.00223 0.00115 0.00526 1.91565 A4 1.88430 0.00017 -0.00139 0.01406 0.01526 1.89955 A5 1.90036 -0.00024 -0.00067 0.00191 0.00356 1.90391 A6 2.01124 -0.00019 -0.00193 -0.01086 -0.02036 1.99088 A7 1.99872 0.00026 0.00000 -0.00504 -0.00268 1.99604 A8 2.16192 -0.00066 -0.00139 0.01165 0.00524 2.16716 A9 2.12255 0.00039 0.00138 -0.00657 -0.00282 2.11973 A10 2.13554 -0.00001 0.00270 -0.01003 -0.00611 2.12943 A11 2.12408 -0.00011 -0.00428 0.01957 0.01284 2.13692 A12 2.02355 0.00012 0.00148 -0.00943 -0.00672 2.01682 A13 1.90964 0.00011 0.00340 -0.00698 -0.00349 1.90615 A14 1.92903 0.00036 -0.00007 -0.00190 -0.00132 1.92770 A15 1.92584 0.00005 -0.00577 0.01480 0.00779 1.93363 A16 1.84420 0.00034 -0.00327 0.00446 0.00104 1.84524 A17 1.92707 -0.00047 0.00554 -0.01447 -0.00878 1.91829 A18 1.92653 -0.00037 0.00043 0.00324 0.00422 1.93075 A19 1.90043 0.00038 0.00454 -0.00697 -0.00185 1.89858 A20 1.93173 -0.00075 0.00442 -0.00361 0.00225 1.93398 A21 1.93860 0.00065 -0.01063 -0.00055 -0.01430 1.92430 A22 1.86130 0.00003 0.00153 0.00050 0.00159 1.86288 A23 1.91286 -0.00035 0.00148 0.00209 0.00409 1.91695 A24 1.91719 0.00001 -0.00089 0.00849 0.00880 1.92599 A25 1.98480 0.00033 -0.00754 -0.01330 -0.02740 1.95741 A26 1.90092 0.00027 0.00320 -0.00067 0.00400 1.90492 A27 1.90946 -0.00003 0.00214 0.00331 0.00788 1.91734 A28 1.90587 -0.00025 0.00180 -0.00247 0.00094 1.90681 A29 1.90934 -0.00046 0.00156 0.00916 0.01295 1.92230 A30 1.84848 0.00012 -0.00071 0.00522 0.00349 1.85197 D1 0.83329 0.00022 -0.00889 0.19835 0.18999 1.02328 D2 -2.30984 0.00030 -0.01145 0.22602 0.21530 -2.09454 D3 -1.16436 0.00027 -0.00873 0.19051 0.18093 -0.98342 D4 1.97570 0.00034 -0.01130 0.21818 0.20625 2.18194 D5 2.99072 0.00058 -0.00554 0.18472 0.17873 -3.11373 D6 -0.15241 0.00065 -0.00811 0.21239 0.20404 0.05163 D7 1.84123 -0.00044 -0.01262 -0.24285 -0.25570 1.58553 D8 -2.31226 -0.00034 -0.01312 -0.25555 -0.26990 -2.58216 D9 -0.29927 -0.00006 -0.01098 -0.24789 -0.25911 -0.55838 D10 -2.43285 -0.00044 -0.01236 -0.23604 -0.24741 -2.68026 D11 -0.30316 -0.00034 -0.01286 -0.24874 -0.26161 -0.56477 D12 1.70984 -0.00006 -0.01072 -0.24109 -0.25082 1.45901 D13 -0.31341 -0.00053 -0.01598 -0.22375 -0.23894 -0.55235 D14 1.81628 -0.00043 -0.01648 -0.23645 -0.25314 1.56314 D15 -2.45391 -0.00015 -0.01434 -0.22880 -0.24235 -2.69626 D16 -3.11178 -0.00038 0.00866 -0.02907 -0.02085 -3.13263 D17 0.03709 -0.00017 0.01498 -0.04701 -0.03268 0.00441 D18 0.02817 -0.00030 0.00591 0.00050 0.00618 0.03434 D19 -3.10615 -0.00009 0.01223 -0.01745 -0.00565 -3.11180 D20 -1.59707 0.00003 -0.00242 -0.07773 -0.07996 -1.67703 D21 2.66234 -0.00065 -0.00042 -0.07794 -0.07841 2.58393 D22 0.52653 -0.00046 0.00294 -0.09079 -0.08819 0.43834 D23 1.55136 0.00022 0.00349 -0.09457 -0.09107 1.46029 D24 -0.47241 -0.00046 0.00549 -0.09478 -0.08953 -0.56194 D25 -2.60822 -0.00026 0.00885 -0.10763 -0.09930 -2.70752 D26 1.15267 0.00019 -0.02889 0.06154 0.03282 1.18549 D27 -3.08991 0.00002 -0.02155 0.05591 0.03493 -3.05497 D28 -0.95537 -0.00003 -0.02695 0.06384 0.03782 -0.91754 D29 -3.01727 0.00005 -0.02484 0.05302 0.02776 -2.98951 D30 -0.97666 -0.00012 -0.01750 0.04739 0.02987 -0.94678 D31 1.15788 -0.00018 -0.02291 0.05532 0.03276 1.19065 D32 -0.98461 -0.00005 -0.02524 0.05175 0.02627 -0.95833 D33 1.05600 -0.00022 -0.01790 0.04612 0.02839 1.08439 D34 -3.09264 -0.00027 -0.02331 0.05404 0.03128 -3.06136 D35 0.86079 0.00061 0.03250 0.10011 0.13155 0.99234 D36 -1.26616 0.00022 0.03222 0.11188 0.14409 -1.12207 D37 3.00135 0.00047 0.03118 0.10194 0.13209 3.13344 D38 -1.23990 -0.00005 0.03264 0.10779 0.14027 -1.09963 D39 2.91634 -0.00044 0.03236 0.11956 0.15282 3.06915 D40 0.90066 -0.00019 0.03132 0.10962 0.14081 1.04148 D41 3.00375 0.00011 0.03044 0.10102 0.13072 3.13446 D42 0.87679 -0.00028 0.03015 0.11279 0.14326 1.02006 D43 -1.13888 -0.00003 0.02912 0.10285 0.13126 -1.00762 Item Value Threshold Converged? Maximum Force 0.002419 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.394540 0.001800 NO RMS Displacement 0.109064 0.001200 NO Predicted change in Energy=-6.441272D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072235 -1.527397 0.095680 2 1 0 -0.012778 -2.231985 -0.757610 3 1 0 -0.184768 -2.158403 1.003824 4 6 0 -1.298822 -0.679507 -0.059632 5 1 0 -2.230424 -1.241414 -0.106220 6 6 0 -1.282133 0.651731 -0.163397 7 1 0 -2.193351 1.232131 -0.266582 8 6 0 -0.009095 1.444651 -0.139729 9 1 0 0.172552 1.813514 0.891739 10 1 0 -0.105502 2.349419 -0.769078 11 6 0 1.178737 0.584574 -0.605424 12 1 0 1.054467 0.358177 -1.683726 13 1 0 2.126285 1.138182 -0.504548 14 6 0 1.235961 -0.725063 0.199649 15 1 0 1.434913 -0.491300 1.263266 16 1 0 2.084074 -1.344558 -0.141797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108189 0.000000 3 H 1.111556 1.771340 0.000000 4 C 1.499184 2.133371 2.135225 0.000000 5 H 2.186396 2.514656 2.501554 1.088941 0.000000 6 C 2.505907 3.206270 3.234728 1.335380 2.118141 7 H 3.499337 4.122633 4.140538 2.120700 2.479015 8 C 2.982025 3.728196 3.784253 2.486334 3.485738 9 H 3.443155 4.372729 3.989531 3.047162 4.012829 10 H 3.972230 4.582356 4.844576 3.331924 4.224778 11 C 2.552822 3.062005 3.460166 2.834447 3.899463 12 H 2.826859 2.950532 3.884817 3.041782 3.979664 13 H 3.507004 3.999707 4.299259 3.902986 4.980166 14 C 1.538157 2.178648 2.172472 2.548417 3.517954 15 H 2.169850 3.034754 2.338783 3.042825 3.984075 16 H 2.177039 2.358716 2.668790 3.448627 4.315878 6 7 8 9 10 6 C 0.000000 7 H 1.085278 0.000000 8 C 1.499970 2.198233 0.000000 9 H 2.139897 2.697630 1.110396 0.000000 10 H 2.152546 2.420733 1.106336 1.767150 0.000000 11 C 2.501156 3.450379 1.538684 2.182704 2.188773 12 H 2.803083 3.649714 2.166914 3.086875 2.479345 13 H 3.459817 4.327205 2.187890 2.494546 2.553026 14 C 2.892778 3.975948 2.524481 2.837992 3.491474 15 H 3.274786 4.298249 2.793110 2.654007 3.817458 16 H 3.913692 4.995124 3.487270 3.833475 4.339722 11 12 13 14 15 11 C 0.000000 12 H 1.108798 0.000000 13 H 1.102046 1.774165 0.000000 14 C 1.538365 2.180241 2.181800 0.000000 15 H 2.171436 3.090487 2.501674 1.107027 0.000000 16 H 2.180857 2.517328 2.509456 1.104380 1.767389 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 -1.486506 0.191517 -0.023657 2 1 0 -2.058005 0.143381 -0.971895 3 1 0 -2.236655 0.381996 0.774184 4 6 0 -0.540357 1.352771 -0.085672 5 1 0 -1.021699 2.316384 -0.245520 6 6 0 0.786882 1.244994 0.014632 7 1 0 1.439136 2.111405 -0.026913 8 6 0 1.475345 -0.075058 0.197363 9 1 0 1.672056 -0.238118 1.277963 10 1 0 2.468571 -0.063702 -0.289826 11 6 0 0.612773 -1.222239 -0.357158 12 1 0 0.559512 -1.127598 -1.460625 13 1 0 1.076686 -2.198992 -0.144453 14 6 0 -0.803251 -1.160924 0.240908 15 1 0 -0.745810 -1.331105 1.333267 16 1 0 -1.423117 -1.980024 -0.164673 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7117223 4.5344910 2.5465794 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 146.4372574723 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: "H:\TSLAB\exercise\1\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999472 0.003937 -0.002613 -0.032140 Ang= 3.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.544324659538E-02 A.U. after 13 cycles NFock= 12 Conv=0.23D-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 0.000573814 -0.000387789 0.000613608 2 1 -0.000043339 -0.000179812 -0.000844711 3 1 0.000205974 -0.000151213 -0.000870137 4 6 -0.001206254 -0.001854777 -0.000774907 5 1 -0.000507939 -0.000098729 0.001022402 6 6 0.000889062 0.001223481 0.000556834 7 1 -0.000978004 0.000637213 -0.000205329 8 6 0.001282847 0.000215921 0.000510969 9 1 -0.000216610 -0.000050292 -0.000042341 10 1 0.000715442 -0.000354714 -0.000659417 11 6 -0.002408785 -0.001892524 0.000035117 12 1 0.001097545 -0.000344659 0.000686999 13 1 0.000262261 0.000495487 0.000283632 14 6 -0.000096553 0.002262586 -0.000062523 15 1 0.000262904 0.000405356 0.000057372 16 1 0.000167634 0.000074465 -0.000307568 ------------------------------------------------------------------- Cartesian Forces: Max 0.002408785 RMS 0.000834005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002370418 RMS 0.000540978 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 15 16 DE= -1.18D-03 DEPred=-6.44D-04 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 1.02D+00 DXNew= 4.0363D+00 3.0623D+00 Trust test= 1.84D+00 RLast= 1.02D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00039 0.00488 0.01169 0.01340 0.01808 Eigenvalues --- 0.02867 0.03036 0.03868 0.04379 0.04738 Eigenvalues --- 0.05000 0.05530 0.05624 0.06790 0.07675 Eigenvalues --- 0.07953 0.08701 0.09497 0.09829 0.11385 Eigenvalues --- 0.12051 0.16011 0.16023 0.17936 0.18799 Eigenvalues --- 0.21972 0.27125 0.28050 0.30348 0.31443 Eigenvalues --- 0.32453 0.32647 0.32666 0.32877 0.33013 Eigenvalues --- 0.33237 0.34295 0.35254 0.35501 0.37292 Eigenvalues --- 0.43446 0.58706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.04631628D-04. DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.13454095 RMS(Int)= 0.14924988 Iteration 2 RMS(Cart)= 0.09999668 RMS(Int)= 0.06195217 Iteration 3 RMS(Cart)= 0.05996838 RMS(Int)= 0.01116785 Iteration 4 RMS(Cart)= 0.00289175 RMS(Int)= 0.01083937 Iteration 5 RMS(Cart)= 0.00000699 RMS(Int)= 0.01083937 Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.01083937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09417 0.00076 0.00000 0.00448 0.00448 2.09866 R2 2.10054 -0.00065 0.00000 -0.00617 -0.00617 2.09437 R3 2.83305 0.00107 0.00000 0.00254 -0.00260 2.83045 R4 2.90670 0.00075 0.00000 -0.01064 -0.02163 2.88507 R5 2.05780 0.00044 0.00000 0.00463 0.00463 2.06243 R6 2.52350 0.00212 0.00000 0.00441 0.00886 2.53236 R7 2.05088 0.00118 0.00000 0.00806 0.00806 2.05894 R8 2.83453 0.00062 0.00000 0.00759 0.01777 2.85231 R9 2.09835 -0.00009 0.00000 0.00423 0.00423 2.10257 R10 2.09067 0.00002 0.00000 -0.00327 -0.00327 2.08741 R11 2.90769 -0.00123 0.00000 -0.00381 0.00036 2.90805 R12 2.09532 -0.00072 0.00000 0.00077 0.00077 2.09610 R13 2.08256 0.00050 0.00000 -0.00552 -0.00552 2.07705 R14 2.90709 -0.00237 0.00000 -0.00948 -0.01163 2.89546 R15 2.09198 0.00019 0.00000 0.00233 0.00233 2.09431 R16 2.08698 0.00018 0.00000 -0.00602 -0.00602 2.08096 A1 1.84791 -0.00008 0.00000 0.00833 0.00161 1.84952 A2 1.90045 -0.00005 0.00000 -0.01096 0.00088 1.90133 A3 1.91565 0.00022 0.00000 0.01186 0.01760 1.93325 A4 1.89955 0.00011 0.00000 0.04555 0.06307 1.96263 A5 1.90391 -0.00014 0.00000 0.01454 0.03466 1.93858 A6 1.99088 -0.00006 0.00000 -0.06382 -0.11197 1.87891 A7 1.99604 0.00059 0.00000 0.00382 0.01979 2.01583 A8 2.16716 -0.00103 0.00000 -0.00408 -0.03713 2.13003 A9 2.11973 0.00045 0.00000 -0.00044 0.01624 2.13597 A10 2.12943 0.00010 0.00000 -0.01228 -0.00301 2.12642 A11 2.13692 -0.00017 0.00000 0.02852 0.00980 2.14672 A12 2.01682 0.00007 0.00000 -0.01634 -0.00725 2.00957 A13 1.90615 -0.00020 0.00000 -0.01692 -0.01374 1.89240 A14 1.92770 0.00030 0.00000 -0.00565 0.00075 1.92846 A15 1.93363 0.00035 0.00000 0.03171 0.01634 1.94997 A16 1.84524 0.00028 0.00000 0.00284 0.00074 1.84598 A17 1.91829 -0.00007 0.00000 -0.00819 -0.00406 1.91423 A18 1.93075 -0.00067 0.00000 -0.00570 -0.00122 1.92953 A19 1.89858 0.00066 0.00000 0.01883 0.01968 1.91826 A20 1.93398 -0.00055 0.00000 -0.00812 0.00312 1.93710 A21 1.92430 0.00054 0.00000 -0.02393 -0.04392 1.88038 A22 1.86288 -0.00002 0.00000 -0.00169 -0.00495 1.85793 A23 1.91695 -0.00056 0.00000 0.00316 0.00761 1.92456 A24 1.92599 -0.00009 0.00000 0.01284 0.02010 1.94609 A25 1.95741 0.00043 0.00000 -0.07105 -0.11322 1.84419 A26 1.90492 0.00007 0.00000 0.01657 0.02302 1.92794 A27 1.91734 0.00005 0.00000 0.01693 0.03519 1.95252 A28 1.90681 -0.00012 0.00000 0.00775 0.01759 1.92440 A29 1.92230 -0.00056 0.00000 0.02327 0.03817 1.96047 A30 1.85197 0.00012 0.00000 0.01119 0.00371 1.85568 D1 1.02328 0.00029 0.00000 0.50601 0.50903 1.53231 D2 -2.09454 0.00023 0.00000 0.53913 0.53991 -1.55463 D3 -0.98342 0.00035 0.00000 0.47758 0.47087 -0.51255 D4 2.18194 0.00029 0.00000 0.51070 0.50175 2.68370 D5 -3.11373 0.00050 0.00000 0.46863 0.46024 -2.65349 D6 0.05163 0.00043 0.00000 0.50175 0.49112 0.54275 D7 1.58553 -0.00036 0.00000 -0.60894 -0.60975 0.97578 D8 -2.58216 -0.00019 0.00000 -0.63415 -0.64410 3.05693 D9 -0.55838 0.00003 0.00000 -0.60173 -0.60435 -1.16273 D10 -2.68026 -0.00042 0.00000 -0.58416 -0.57672 3.02620 D11 -0.56477 -0.00024 0.00000 -0.60937 -0.61106 -1.17583 D12 1.45901 -0.00003 0.00000 -0.57695 -0.57132 0.88769 D13 -0.55235 -0.00042 0.00000 -0.55829 -0.54896 -1.10131 D14 1.56314 -0.00024 0.00000 -0.58350 -0.58330 0.97984 D15 -2.69626 -0.00003 0.00000 -0.55108 -0.54356 3.04337 D16 -3.13263 -0.00043 0.00000 -0.05555 -0.05667 3.09388 D17 0.00441 -0.00020 0.00000 -0.08199 -0.08684 -0.08243 D18 0.03434 -0.00050 0.00000 -0.02023 -0.02364 0.01070 D19 -3.11180 -0.00027 0.00000 -0.04668 -0.05381 3.11758 D20 -1.67703 -0.00037 0.00000 -0.24503 -0.24137 -1.91840 D21 2.58393 -0.00076 0.00000 -0.23539 -0.23474 2.34919 D22 0.43834 -0.00036 0.00000 -0.24610 -0.24517 0.19318 D23 1.46029 -0.00014 0.00000 -0.26989 -0.26968 1.19061 D24 -0.56194 -0.00054 0.00000 -0.26025 -0.26304 -0.82498 D25 -2.70752 -0.00014 0.00000 -0.27096 -0.27347 -2.98099 D26 1.18549 0.00003 0.00000 0.14929 0.14861 1.33410 D27 -3.05497 0.00008 0.00000 0.15387 0.15641 -2.89856 D28 -0.91754 -0.00003 0.00000 0.14822 0.15415 -0.76339 D29 -2.98951 -0.00003 0.00000 0.14329 0.13927 -2.85024 D30 -0.94678 0.00002 0.00000 0.14786 0.14707 -0.79971 D31 1.19065 -0.00010 0.00000 0.14222 0.14481 1.33546 D32 -0.95833 -0.00013 0.00000 0.13848 0.13703 -0.82131 D33 1.08439 -0.00008 0.00000 0.14305 0.14483 1.22922 D34 -3.06136 -0.00019 0.00000 0.13741 0.14257 -2.91880 D35 0.99234 0.00040 0.00000 0.26577 0.25251 1.24485 D36 -1.12207 0.00011 0.00000 0.28600 0.28343 -0.83864 D37 3.13344 0.00036 0.00000 0.25474 0.24483 -2.90492 D38 -1.09963 -0.00040 0.00000 0.25551 0.25096 -0.84866 D39 3.06915 -0.00069 0.00000 0.27574 0.28188 -2.93216 D40 1.04148 -0.00044 0.00000 0.24448 0.24328 1.28476 D41 3.13446 0.00001 0.00000 0.24798 0.24000 -2.90872 D42 1.02006 -0.00027 0.00000 0.26821 0.27092 1.29097 D43 -1.00762 -0.00003 0.00000 0.23695 0.23232 -0.77530 Item Value Threshold Converged? Maximum Force 0.002370 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 1.012422 0.001800 NO RMS Displacement 0.272560 0.001200 NO Predicted change in Energy=-5.863181D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043307 -1.525088 -0.091924 2 1 0 0.042544 -1.803086 -1.163694 3 1 0 -0.090036 -2.480351 0.468073 4 6 0 -1.272748 -0.690663 0.096866 5 1 0 -2.192655 -1.245953 0.288067 6 6 0 -1.252297 0.643561 -0.026477 7 1 0 -2.156890 1.243416 0.068364 8 6 0 0.015694 1.428079 -0.260876 9 1 0 0.247885 2.005084 0.661678 10 1 0 -0.136340 2.180486 -1.055185 11 6 0 1.199089 0.507618 -0.607948 12 1 0 1.114015 0.163029 -1.658834 13 1 0 2.153212 1.048213 -0.533899 14 6 0 1.155851 -0.688904 0.348157 15 1 0 1.023615 -0.341326 1.392162 16 1 0 2.090253 -1.271365 0.331887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110561 0.000000 3 H 1.108290 1.771702 0.000000 4 C 1.497809 2.134594 2.177058 0.000000 5 H 2.200455 2.722889 2.444820 1.091390 0.000000 6 C 2.483743 2.992651 3.369608 1.340070 2.133887 7 H 3.486766 3.954321 4.277627 2.126777 2.499301 8 C 2.958584 3.355031 3.977231 2.505421 3.511209 9 H 3.621439 4.228038 4.502310 3.146171 4.082286 10 H 3.829857 3.989063 4.903658 3.295777 4.215832 11 C 2.437565 2.643067 3.427480 2.835952 3.921962 12 H 2.577662 2.293212 3.600129 3.083490 4.087752 13 H 3.412025 3.602980 4.299636 3.893425 4.982508 14 C 1.526714 2.183242 2.185382 2.441566 3.395056 15 H 2.177643 3.103489 2.582554 2.659533 3.518774 16 H 2.189993 2.590869 2.496769 3.420852 4.283207 6 7 8 9 10 6 C 0.000000 7 H 1.089545 0.000000 8 C 1.509375 2.205135 0.000000 9 H 2.139591 2.591351 1.112634 0.000000 10 H 2.160032 2.494611 1.104607 1.768054 0.000000 11 C 2.523071 3.501628 1.538874 2.181547 2.186752 12 H 2.914607 3.853475 2.181959 3.086766 2.449063 13 H 3.466801 4.356352 2.188110 2.444438 2.606881 14 C 2.777588 3.845309 2.480423 2.860118 3.445654 15 H 2.856977 3.792026 2.622830 2.577015 3.700614 16 H 3.868851 4.942852 3.455743 3.773354 4.335546 11 12 13 14 15 11 C 0.000000 12 H 1.109207 0.000000 13 H 1.099125 1.768886 0.000000 14 C 1.532211 2.180723 2.188682 0.000000 15 H 2.179893 3.093723 2.629927 1.108262 0.000000 16 H 2.200509 2.640738 2.476689 1.101195 1.768296 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 -1.455812 -0.058014 -0.217375 2 1 0 -1.559383 -0.241894 -1.307699 3 1 0 -2.486541 -0.050604 0.189871 4 6 0 -0.749204 1.246150 -0.009305 5 1 0 -1.390850 2.128457 0.021646 6 6 0 0.586223 1.326864 0.067559 7 1 0 1.098994 2.282165 0.175140 8 6 0 1.485028 0.114330 0.056447 9 1 0 1.928671 -0.003897 1.069935 10 1 0 2.337703 0.271282 -0.628000 11 6 0 0.714639 -1.162312 -0.324104 12 1 0 0.530152 -1.180276 -1.417714 13 1 0 1.303540 -2.061115 -0.092968 14 6 0 -0.614386 -1.150253 0.438272 15 1 0 -0.441254 -0.916498 1.507677 16 1 0 -1.119956 -2.128209 0.413150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8080148 4.5924718 2.6455780 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 147.2294491080 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: "H:\TSLAB\exercise\1\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997394 0.019411 -0.004761 -0.069323 Ang= 8.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.203906693716E-02 A.U. after 13 cycles NFock= 12 Conv=0.59D-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 -0.003581872 -0.007506419 0.006653304 2 1 0.000211335 -0.001707172 0.000349269 3 1 -0.001371539 0.001837227 -0.000137116 4 6 -0.009319379 0.000424582 -0.004892913 5 1 0.001367107 0.002006686 0.000149603 6 6 0.000685337 0.000648827 0.000898454 7 1 0.001271471 -0.000404063 0.000135017 8 6 -0.003773708 -0.000021686 0.000178365 9 1 -0.000431399 -0.000353096 -0.001057849 10 1 -0.000419662 -0.000128304 -0.000979257 11 6 0.001592446 0.006464138 0.001659173 12 1 0.001289183 0.001189548 0.000850738 13 1 0.001324570 0.001368888 0.000414255 14 6 0.009040872 -0.002548168 -0.003141386 15 1 0.001516488 -0.001324034 0.000235269 16 1 0.000598751 0.000053047 -0.001314927 ------------------------------------------------------------------- Cartesian Forces: Max 0.009319379 RMS 0.002951028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009517271 RMS 0.001902174 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 -- RFO/linear search Update second derivatives using D2CorX and points 17 16 DE= 3.40D-03 DEPred=-5.86D-06 R=-5.81D+02 Trust test=-5.81D+02 RLast= 2.41D+00 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65455. Iteration 1 RMS(Cart)= 0.12664118 RMS(Int)= 0.06585155 Iteration 2 RMS(Cart)= 0.06403658 RMS(Int)= 0.00392913 Iteration 3 RMS(Cart)= 0.00326918 RMS(Int)= 0.00249141 Iteration 4 RMS(Cart)= 0.00000327 RMS(Int)= 0.00249141 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00249141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09866 0.00011 -0.00293 0.00000 -0.00293 2.09572 R2 2.09437 -0.00160 0.00404 0.00000 0.00404 2.09841 R3 2.83045 0.00626 0.00170 0.00000 0.00273 2.83318 R4 2.88507 0.00952 0.01415 0.00000 0.01644 2.90151 R5 2.06243 -0.00215 -0.00303 0.00000 -0.00303 2.05940 R6 2.53236 0.00098 -0.00580 0.00000 -0.00680 2.52556 R7 2.05894 -0.00127 -0.00528 0.00000 -0.00528 2.05366 R8 2.85231 0.00055 -0.01163 0.00000 -0.01380 2.83850 R9 2.10257 -0.00115 -0.00277 0.00000 -0.00277 2.09981 R10 2.08741 0.00067 0.00214 0.00000 0.00214 2.08954 R11 2.90805 0.00247 -0.00024 0.00000 -0.00094 2.90711 R12 2.09610 -0.00127 -0.00051 0.00000 -0.00051 2.09559 R13 2.07705 0.00185 0.00361 0.00000 0.00361 2.08066 R14 2.89546 0.00537 0.00761 0.00000 0.00802 2.90348 R15 2.09431 -0.00037 -0.00153 0.00000 -0.00153 2.09278 R16 2.08096 0.00050 0.00394 0.00000 0.00394 2.08490 A1 1.84952 -0.00023 -0.00105 0.00000 0.00068 1.85020 A2 1.90133 -0.00125 -0.00058 0.00000 -0.00376 1.89757 A3 1.93325 -0.00069 -0.01152 0.00000 -0.01328 1.91997 A4 1.96263 0.00029 -0.04128 0.00000 -0.04506 1.91756 A5 1.93858 0.00124 -0.02269 0.00000 -0.02715 1.91142 A6 1.87891 0.00055 0.07329 0.00000 0.08474 1.96365 A7 2.01583 0.00166 -0.01295 0.00000 -0.01663 1.99920 A8 2.13003 -0.00125 0.02430 0.00000 0.03185 2.16188 A9 2.13597 -0.00037 -0.01063 0.00000 -0.01440 2.12157 A10 2.12642 -0.00098 0.00197 0.00000 -0.00017 2.12625 A11 2.14672 0.00262 -0.00641 0.00000 -0.00207 2.14465 A12 2.00957 -0.00166 0.00475 0.00000 0.00263 2.01220 A13 1.89240 -0.00104 0.00899 0.00000 0.00838 1.90079 A14 1.92846 -0.00047 -0.00049 0.00000 -0.00198 1.92647 A15 1.94997 0.00197 -0.01070 0.00000 -0.00731 1.94266 A16 1.84598 0.00041 -0.00048 0.00000 -0.00003 1.84595 A17 1.91423 -0.00004 0.00266 0.00000 0.00193 1.91616 A18 1.92953 -0.00091 0.00080 0.00000 -0.00035 1.92918 A19 1.91826 -0.00161 -0.01288 0.00000 -0.01327 1.90499 A20 1.93710 0.00139 -0.00204 0.00000 -0.00447 1.93263 A21 1.88038 -0.00004 0.02875 0.00000 0.03340 1.91378 A22 1.85793 -0.00029 0.00324 0.00000 0.00403 1.86196 A23 1.92456 0.00011 -0.00498 0.00000 -0.00593 1.91863 A24 1.94609 0.00041 -0.01316 0.00000 -0.01495 1.93114 A25 1.84419 0.00150 0.07411 0.00000 0.08426 1.92845 A26 1.92794 -0.00202 -0.01507 0.00000 -0.01684 1.91110 A27 1.95252 0.00132 -0.02303 0.00000 -0.02726 1.92527 A28 1.92440 -0.00139 -0.01151 0.00000 -0.01432 1.91008 A29 1.96047 0.00042 -0.02499 0.00000 -0.02817 1.93230 A30 1.85568 0.00006 -0.00243 0.00000 -0.00050 1.85518 D1 1.53231 -0.00025 -0.33319 0.00000 -0.33374 1.19857 D2 -1.55463 -0.00124 -0.35340 0.00000 -0.35377 -1.90840 D3 -0.51255 0.00067 -0.30821 0.00000 -0.30650 -0.81905 D4 2.68370 -0.00032 -0.32842 0.00000 -0.32652 2.35717 D5 -2.65349 -0.00146 -0.30125 0.00000 -0.29999 -2.95348 D6 0.54275 -0.00246 -0.32146 0.00000 -0.32001 0.22274 D7 0.97578 0.00248 0.39911 0.00000 0.39986 1.37564 D8 3.05693 0.00062 0.42159 0.00000 0.42379 -2.80247 D9 -1.16273 0.00021 0.39558 0.00000 0.39605 -0.76668 D10 3.02620 0.00254 0.37749 0.00000 0.37631 -2.88067 D11 -1.17583 0.00068 0.39997 0.00000 0.40024 -0.77559 D12 0.88769 0.00027 0.37396 0.00000 0.37250 1.26019 D13 -1.10131 0.00406 0.35932 0.00000 0.35853 -0.74278 D14 0.97984 0.00220 0.38180 0.00000 0.38246 1.36231 D15 3.04337 0.00179 0.35579 0.00000 0.35472 -2.88510 D16 3.09388 0.00054 0.03710 0.00000 0.03766 3.13154 D17 -0.08243 -0.00012 0.05684 0.00000 0.05809 -0.02434 D18 0.01070 -0.00058 0.01547 0.00000 0.01621 0.02691 D19 3.11758 -0.00125 0.03522 0.00000 0.03664 -3.12897 D20 -1.91840 0.00015 0.15799 0.00000 0.15733 -1.76108 D21 2.34919 0.00052 0.15365 0.00000 0.15364 2.50283 D22 0.19318 0.00064 0.16047 0.00000 0.16068 0.35385 D23 1.19061 -0.00047 0.17652 0.00000 0.17648 1.36709 D24 -0.82498 -0.00010 0.17217 0.00000 0.17279 -0.65219 D25 -2.98099 0.00002 0.17900 0.00000 0.17983 -2.80117 D26 1.33410 0.00040 -0.09728 0.00000 -0.09731 1.23680 D27 -2.89856 -0.00012 -0.10238 0.00000 -0.10316 -3.00172 D28 -0.76339 0.00123 -0.10090 0.00000 -0.10246 -0.86585 D29 -2.85024 0.00033 -0.09116 0.00000 -0.09024 -2.94047 D30 -0.79971 -0.00019 -0.09627 0.00000 -0.09609 -0.89580 D31 1.33546 0.00116 -0.09479 0.00000 -0.09539 1.24006 D32 -0.82131 0.00026 -0.08969 0.00000 -0.08933 -0.91064 D33 1.22922 -0.00025 -0.09480 0.00000 -0.09518 1.13403 D34 -2.91880 0.00109 -0.09332 0.00000 -0.09449 -3.01329 D35 1.24485 -0.00459 -0.16528 0.00000 -0.16281 1.08204 D36 -0.83864 -0.00231 -0.18552 0.00000 -0.18501 -1.02366 D37 -2.90492 -0.00173 -0.16025 0.00000 -0.15802 -3.06293 D38 -0.84866 -0.00267 -0.16427 0.00000 -0.16364 -1.01231 D39 -2.93216 -0.00039 -0.18450 0.00000 -0.18584 -3.11800 D40 1.28476 0.00019 -0.15924 0.00000 -0.15885 1.12591 D41 -2.90872 -0.00263 -0.15709 0.00000 -0.15568 -3.06440 D42 1.29097 -0.00036 -0.17733 0.00000 -0.17787 1.11310 D43 -0.77530 0.00023 -0.15207 0.00000 -0.15088 -0.92618 Item Value Threshold Converged? Maximum Force 0.009517 0.000450 NO RMS Force 0.001902 0.000300 NO Maximum Displacement 0.706280 0.001800 NO RMS Displacement 0.180993 0.001200 NO Predicted change in Energy=-2.480482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063459 -1.534725 0.035751 2 1 0 0.006660 -2.104395 -0.913174 3 1 0 -0.156757 -2.292748 0.841821 4 6 0 -1.294967 -0.680648 -0.005545 5 1 0 -2.232190 -1.235663 0.029171 6 6 0 -1.274393 0.650990 -0.117212 7 1 0 -2.188738 1.237257 -0.153197 8 6 0 -0.000528 1.444132 -0.183640 9 1 0 0.199408 1.888536 0.814973 10 1 0 -0.114888 2.299071 -0.875492 11 6 0 1.185942 0.561595 -0.607934 12 1 0 1.075502 0.293685 -1.678342 13 1 0 2.134386 1.113285 -0.516423 14 6 0 1.215256 -0.712364 0.250470 15 1 0 1.301153 -0.434823 1.319135 16 1 0 2.105495 -1.320436 0.016055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109008 0.000000 3 H 1.110428 1.772622 0.000000 4 C 1.499255 2.131919 2.147654 0.000000 5 H 2.189264 2.579760 2.466830 1.089787 0.000000 6 C 2.503420 3.141146 3.291572 1.336470 2.120912 7 H 3.498056 4.069886 4.192844 2.121081 2.480016 8 C 2.987588 3.622750 3.878176 2.494390 3.493839 9 H 3.520653 4.355127 4.196511 3.083360 4.036183 10 H 3.940940 4.405304 4.902624 3.320861 4.218499 11 C 2.523864 2.931105 3.471585 2.839181 3.914035 12 H 2.752896 2.734720 3.815668 3.060506 4.024343 13 H 3.485309 3.877898 4.323798 3.903800 4.988208 14 C 1.535413 2.180027 2.174794 2.523443 3.493952 15 H 2.172332 3.073497 2.409402 2.924901 3.845760 16 H 2.179603 2.425523 2.597126 3.460193 4.338533 6 7 8 9 10 6 C 0.000000 7 H 1.086752 0.000000 8 C 1.502071 2.198178 0.000000 9 H 2.138358 2.657961 1.111169 0.000000 10 H 2.153047 2.439265 1.105739 1.767766 0.000000 11 C 2.510388 3.471566 1.538379 2.181442 2.186909 12 H 2.843730 3.724468 2.171521 3.086699 2.466408 13 H 3.463071 4.340127 2.185878 2.473413 2.567928 14 C 2.862215 3.943494 2.513376 2.848735 3.479341 15 H 3.142534 4.140405 2.735540 2.620309 3.780971 16 H 3.915089 5.001087 3.481098 3.816927 4.338869 11 12 13 14 15 11 C 0.000000 12 H 1.108939 0.000000 13 H 1.101037 1.772861 0.000000 14 C 1.536453 2.179904 2.183099 0.000000 15 H 2.172491 3.092978 2.541690 1.107454 0.000000 16 H 2.185629 2.556805 2.491458 1.103280 1.768981 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 -1.490014 0.102333 -0.088650 2 1 0 -1.911343 -0.007132 -1.108649 3 1 0 -2.359052 0.242477 0.588242 4 6 0 -0.617463 1.321101 -0.056627 5 1 0 -1.154429 2.264872 -0.149357 6 6 0 0.715208 1.280748 0.035640 7 1 0 1.316546 2.185897 0.046916 8 6 0 1.486268 -0.003361 0.148548 9 1 0 1.771438 -0.159877 1.211035 10 1 0 2.437621 0.068340 -0.410419 11 6 0 0.656561 -1.199215 -0.349579 12 1 0 0.555050 -1.137449 -1.452134 13 1 0 1.171016 -2.148090 -0.132199 14 6 0 -0.732529 -1.173425 0.306510 15 1 0 -0.620794 -1.210866 1.407676 16 1 0 -1.314237 -2.067256 0.023832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7361758 4.5432795 2.5636812 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 146.5912437065 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: "H:\TSLAB\exercise\1\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999646 0.005248 -0.001928 -0.025998 Ang= 3.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998952 -0.014282 0.002390 0.043429 Ang= -5.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.592686167244E-02 A.U. after 11 cycles NFock= 10 Conv=0.36D-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 0.000116616 -0.001193545 0.001746178 2 1 0.000114697 -0.000322896 -0.000477161 3 1 -0.000103417 0.000379008 -0.000843100 4 6 -0.002562577 -0.001315956 -0.001246828 5 1 0.000048971 0.000390899 0.000793644 6 6 0.000904247 0.000936736 0.000567459 7 1 -0.000413481 0.000381321 -0.000014093 8 6 -0.000014340 -0.000193366 0.000558456 9 1 -0.000290482 -0.000024914 -0.000327377 10 1 0.000387204 -0.000131615 -0.000805716 11 6 -0.001687873 -0.000389705 0.000041318 12 1 0.000995286 -0.000019152 0.000871575 13 1 0.000771650 0.000720080 0.000263396 14 6 0.001018600 0.000995827 -0.000635860 15 1 0.000384329 -0.000159912 -0.000001030 16 1 0.000330571 -0.000052810 -0.000490862 ------------------------------------------------------------------- Cartesian Forces: Max 0.002562577 RMS 0.000776260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001869644 RMS 0.000463389 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 Update second derivatives using D2CorX and points 16 18 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.00512 0.01145 0.01337 0.01794 Eigenvalues --- 0.02895 0.03139 0.04041 0.04382 0.04756 Eigenvalues --- 0.05050 0.05525 0.05622 0.06732 0.07580 Eigenvalues --- 0.07867 0.08509 0.09234 0.09624 0.11410 Eigenvalues --- 0.11835 0.16004 0.16025 0.17574 0.18514 Eigenvalues --- 0.21944 0.27072 0.27971 0.30335 0.31407 Eigenvalues --- 0.32440 0.32661 0.32683 0.32892 0.33028 Eigenvalues --- 0.33231 0.34458 0.35325 0.35588 0.37275 Eigenvalues --- 0.43482 0.58344 RFO step: Lambda=-3.05184204D-04 EMin= 1.13721520D-03 Quartic linear search produced a step of -0.02184. Iteration 1 RMS(Cart)= 0.02449329 RMS(Int)= 0.00032166 Iteration 2 RMS(Cart)= 0.00038860 RMS(Int)= 0.00005800 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09572 0.00058 -0.00003 0.00220 0.00216 2.09788 R2 2.09841 -0.00086 0.00005 -0.00295 -0.00290 2.09550 R3 2.83318 0.00187 0.00000 0.00334 0.00342 2.83660 R4 2.90151 0.00175 0.00011 0.00450 0.00466 2.90617 R5 2.05940 -0.00022 -0.00003 0.00031 0.00027 2.05967 R6 2.52556 0.00144 -0.00004 0.00197 0.00196 2.52753 R7 2.05366 0.00055 -0.00006 0.00358 0.00351 2.05718 R8 2.83850 0.00020 -0.00009 -0.00010 -0.00023 2.83827 R9 2.09981 -0.00036 -0.00003 0.00115 0.00111 2.10092 R10 2.08954 0.00036 0.00002 -0.00072 -0.00070 2.08884 R11 2.90711 -0.00034 0.00001 -0.00451 -0.00458 2.90254 R12 2.09559 -0.00094 -0.00001 -0.00033 -0.00034 2.09525 R13 2.08066 0.00105 0.00004 0.00158 0.00162 2.08228 R14 2.90348 -0.00062 0.00008 -0.00333 -0.00329 2.90018 R15 2.09278 -0.00001 -0.00002 0.00068 0.00066 2.09344 R16 2.08490 0.00040 0.00005 0.00052 0.00057 2.08546 A1 1.85020 -0.00010 -0.00005 -0.00170 -0.00175 1.84845 A2 1.89757 -0.00010 0.00006 -0.00242 -0.00236 1.89521 A3 1.91997 0.00002 -0.00009 -0.00246 -0.00256 1.91741 A4 1.91756 0.00002 -0.00039 0.00398 0.00358 1.92114 A5 1.91142 0.00009 -0.00016 0.00239 0.00222 1.91364 A6 1.96365 0.00006 0.00059 0.00008 0.00068 1.96433 A7 1.99920 0.00076 -0.00007 0.00387 0.00379 2.00299 A8 2.16188 -0.00098 0.00012 -0.00384 -0.00378 2.15811 A9 2.12157 0.00022 -0.00004 0.00039 0.00033 2.12190 A10 2.12625 -0.00003 0.00007 -0.00238 -0.00223 2.12402 A11 2.14465 0.00028 -0.00017 0.00503 0.00471 2.14936 A12 2.01220 -0.00024 0.00010 -0.00270 -0.00252 2.00968 A13 1.90079 -0.00034 0.00012 -0.00501 -0.00483 1.89596 A14 1.92647 0.00013 0.00003 0.00048 0.00064 1.92711 A15 1.94266 0.00058 -0.00020 0.01064 0.01018 1.95284 A16 1.84595 0.00025 -0.00002 0.00417 0.00410 1.85005 A17 1.91616 -0.00002 0.00005 -0.00278 -0.00266 1.91350 A18 1.92918 -0.00062 0.00003 -0.00792 -0.00781 1.92136 A19 1.90499 0.00023 -0.00014 0.00321 0.00311 1.90810 A20 1.93263 -0.00014 0.00003 -0.00718 -0.00705 1.92557 A21 1.91378 0.00036 0.00023 0.01390 0.01387 1.92765 A22 1.86196 -0.00007 0.00002 -0.00405 -0.00408 1.85788 A23 1.91863 -0.00042 -0.00004 -0.00389 -0.00394 1.91469 A24 1.93114 0.00002 -0.00011 -0.00251 -0.00251 1.92863 A25 1.92845 0.00021 0.00063 0.00611 0.00662 1.93506 A26 1.91110 -0.00027 -0.00013 0.00105 0.00092 1.91202 A27 1.92527 0.00032 -0.00017 -0.00218 -0.00229 1.92297 A28 1.91008 0.00001 -0.00007 0.00121 0.00115 1.91122 A29 1.93230 -0.00031 -0.00022 -0.00646 -0.00663 1.92566 A30 1.85518 0.00002 -0.00007 0.00010 0.00001 1.85519 D1 1.19857 0.00021 -0.00383 0.04796 0.04414 1.24270 D2 -1.90840 0.00007 -0.00407 0.03415 0.03008 -1.87832 D3 -0.81905 0.00037 -0.00359 0.04918 0.04560 -0.77345 D4 2.35717 0.00023 -0.00383 0.03536 0.03154 2.38871 D5 -2.95348 0.00020 -0.00350 0.04320 0.03969 -2.91379 D6 0.22274 0.00006 -0.00374 0.02938 0.02563 0.24837 D7 1.37564 0.00009 0.00458 -0.01289 -0.00829 1.36734 D8 -2.80247 0.00006 0.00481 -0.00685 -0.00204 -2.80451 D9 -0.76668 0.00011 0.00455 -0.00738 -0.00282 -0.76951 D10 -2.88067 0.00004 0.00438 -0.01497 -0.01059 -2.89126 D11 -0.77559 0.00001 0.00460 -0.00894 -0.00434 -0.77993 D12 1.26019 0.00006 0.00434 -0.00946 -0.00512 1.25508 D13 -0.74278 0.00017 0.00416 -0.00811 -0.00394 -0.74671 D14 1.36231 0.00014 0.00439 -0.00207 0.00231 1.36462 D15 -2.88510 0.00019 0.00412 -0.00260 0.00154 -2.88356 D16 3.13154 -0.00025 0.00042 -0.00784 -0.00743 3.12411 D17 -0.02434 -0.00014 0.00063 -0.01162 -0.01100 -0.03534 D18 0.02691 -0.00041 0.00016 -0.02264 -0.02248 0.00444 D19 -3.12897 -0.00029 0.00037 -0.02642 -0.02605 3.12817 D20 -1.76108 -0.00033 0.00184 -0.02748 -0.02560 -1.78668 D21 2.50283 -0.00051 0.00177 -0.02987 -0.02811 2.47472 D22 0.35385 -0.00021 0.00185 -0.02750 -0.02568 0.32818 D23 1.36709 -0.00022 0.00204 -0.03103 -0.02896 1.33813 D24 -0.65219 -0.00040 0.00197 -0.03343 -0.03147 -0.68366 D25 -2.80117 -0.00010 0.00204 -0.03106 -0.02904 -2.83020 D26 1.23680 0.00009 -0.00112 0.05004 0.04894 1.28573 D27 -3.00172 0.00006 -0.00116 0.04285 0.04173 -2.95999 D28 -0.86585 0.00024 -0.00113 0.04431 0.04321 -0.82264 D29 -2.94047 0.00002 -0.00107 0.04881 0.04770 -2.89277 D30 -0.89580 -0.00001 -0.00111 0.04161 0.04050 -0.85531 D31 1.24006 0.00017 -0.00108 0.04307 0.04198 1.28204 D32 -0.91064 -0.00005 -0.00104 0.04758 0.04657 -0.86406 D33 1.13403 -0.00008 -0.00108 0.04039 0.03937 1.17340 D34 -3.01329 0.00010 -0.00105 0.04185 0.04084 -2.97244 D35 1.08204 -0.00043 -0.00196 -0.02794 -0.02994 1.05209 D36 -1.02366 -0.00024 -0.00215 -0.03388 -0.03605 -1.05971 D37 -3.06293 -0.00009 -0.00190 -0.03094 -0.03287 -3.09581 D38 -1.01231 -0.00069 -0.00191 -0.03816 -0.04004 -1.05235 D39 -3.11800 -0.00049 -0.00210 -0.04409 -0.04615 3.11904 D40 1.12591 -0.00034 -0.00184 -0.04115 -0.04297 1.08293 D41 -3.06440 -0.00035 -0.00184 -0.02927 -0.03114 -3.09554 D42 1.11310 -0.00016 -0.00203 -0.03521 -0.03725 1.07585 D43 -0.92618 -0.00001 -0.00178 -0.03227 -0.03407 -0.96025 Item Value Threshold Converged? Maximum Force 0.001870 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.096806 0.001800 NO RMS Displacement 0.024481 0.001200 NO Predicted change in Energy=-1.596742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067953 -1.537509 0.030052 2 1 0 -0.003593 -2.090308 -0.930526 3 1 0 -0.155016 -2.310494 0.820341 4 6 0 -1.301170 -0.682001 0.008071 5 1 0 -2.239516 -1.231750 0.080399 6 6 0 -1.277301 0.649668 -0.114472 7 1 0 -2.192819 1.237972 -0.142800 8 6 0 -0.005399 1.443894 -0.200051 9 1 0 0.185539 1.916237 0.788100 10 1 0 -0.118071 2.276043 -0.918850 11 6 0 1.192414 0.566250 -0.592672 12 1 0 1.120744 0.307507 -1.668435 13 1 0 2.133714 1.125407 -0.468294 14 6 0 1.214744 -0.717581 0.247933 15 1 0 1.309866 -0.456011 1.320201 16 1 0 2.101701 -1.324572 -0.002582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110153 0.000000 3 H 1.108893 1.771143 0.000000 4 C 1.501066 2.132603 2.150684 0.000000 5 H 2.193560 2.599700 2.460964 1.089930 0.000000 6 C 2.503428 3.129815 3.300903 1.337509 2.122161 7 H 3.499746 4.060870 4.203795 2.122286 2.480227 8 C 2.990923 3.608902 3.893458 2.498353 3.496999 9 H 3.545032 4.363696 4.240551 3.093475 4.036280 10 H 3.930152 4.367866 4.905351 3.317971 4.219435 11 C 2.530239 2.932896 3.476756 2.852540 3.932426 12 H 2.775237 2.749211 3.830862 3.107325 4.088897 13 H 3.490960 3.888774 4.324845 3.910508 4.998239 14 C 1.537877 2.181167 2.177445 2.527573 3.496333 15 H 2.175433 3.076016 2.415543 2.930915 3.838879 16 H 2.180322 2.424808 2.596539 3.463024 4.343001 6 7 8 9 10 6 C 0.000000 7 H 1.088612 0.000000 8 C 1.501950 2.197837 0.000000 9 H 2.135119 2.642576 1.111759 0.000000 10 H 2.153121 2.446308 1.105368 1.770683 0.000000 11 C 2.516968 3.480431 1.535958 2.177796 2.178797 12 H 2.877933 3.764708 2.171572 3.081750 2.443701 13 H 3.462158 4.340219 2.179264 2.449351 2.568560 14 C 2.865484 3.948208 2.522184 2.878896 3.478443 15 H 3.158203 4.156771 2.765994 2.678582 3.810049 16 H 3.915073 5.002918 3.484719 3.847037 4.327974 11 12 13 14 15 11 C 0.000000 12 H 1.108761 0.000000 13 H 1.101894 1.770708 0.000000 14 C 1.534711 2.175341 2.180388 0.000000 15 H 2.172072 3.090417 2.525534 1.107802 0.000000 16 H 2.179499 2.530025 2.494055 1.103579 1.769508 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 -1.492881 0.070668 -0.098796 2 1 0 -1.891027 -0.045861 -1.128524 3 1 0 -2.378642 0.185556 0.558374 4 6 0 -0.650154 1.311860 -0.049254 5 1 0 -1.209022 2.245765 -0.107861 6 6 0 0.684616 1.298548 0.035248 7 1 0 1.265837 2.218844 0.052993 8 6 0 1.488701 0.033855 0.134510 9 1 0 1.804345 -0.104289 1.191531 10 1 0 2.420957 0.122573 -0.452744 11 6 0 0.687704 -1.191871 -0.329348 12 1 0 0.597170 -1.174380 -1.434267 13 1 0 1.225625 -2.119301 -0.075012 14 6 0 -0.710027 -1.190128 0.304438 15 1 0 -0.616048 -1.231173 1.407484 16 1 0 -1.266959 -2.095324 0.007229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7210169 4.5392994 2.5504928 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 146.4844308522 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: "H:\TSLAB\exercise\1\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.001327 0.000786 -0.011416 Ang= 1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.611851445314E-02 A.U. after 11 cycles NFock= 10 Conv=0.81D-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 0.000248619 0.000411870 0.000545056 2 1 0.000045108 0.000006835 -0.000088604 3 1 -0.000087814 0.000388853 -0.000332305 4 6 -0.000835108 -0.000084437 -0.000202615 5 1 0.000487722 0.000356085 -0.000033359 6 6 0.000227761 -0.000180476 0.000323802 7 1 0.000298875 -0.000061544 0.000161919 8 6 -0.000760243 -0.000505543 0.001321715 9 1 -0.000407892 0.000107741 -0.000464451 10 1 -0.000115690 0.000411616 -0.000673719 11 6 -0.000687258 -0.000814063 -0.001231862 12 1 0.000465039 0.000014620 0.000627208 13 1 0.001007999 0.000518905 0.000232232 14 6 -0.000164961 -0.000004098 0.000271257 15 1 -0.000020375 -0.000214798 -0.000270357 16 1 0.000298217 -0.000351567 -0.000185916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001321715 RMS 0.000476705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001150621 RMS 0.000270295 Search for a local minimum. Step number 19 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 18 19 DE= -1.92D-04 DEPred=-1.60D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 2.5227D+00 6.3494D-01 Trust test= 1.20D+00 RLast= 2.12D-01 DXMaxT set to 1.50D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00107 0.00365 0.01186 0.01349 0.01837 Eigenvalues --- 0.02890 0.03116 0.04055 0.04356 0.04765 Eigenvalues --- 0.05030 0.05509 0.05625 0.06771 0.07622 Eigenvalues --- 0.07867 0.08629 0.09187 0.09627 0.11480 Eigenvalues --- 0.11885 0.16007 0.16022 0.17707 0.18514 Eigenvalues --- 0.21785 0.27689 0.28734 0.30542 0.31677 Eigenvalues --- 0.32414 0.32572 0.32679 0.32858 0.32980 Eigenvalues --- 0.33126 0.33987 0.35367 0.35734 0.37940 Eigenvalues --- 0.43494 0.59547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-1.54936948D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36447 -0.36447 Iteration 1 RMS(Cart)= 0.02191952 RMS(Int)= 0.00025193 Iteration 2 RMS(Cart)= 0.00029991 RMS(Int)= 0.00008191 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09788 0.00008 0.00079 0.00012 0.00091 2.09879 R2 2.09550 -0.00050 -0.00106 -0.00182 -0.00287 2.09263 R3 2.83660 0.00005 0.00125 -0.00204 -0.00073 2.83587 R4 2.90617 -0.00028 0.00170 -0.00358 -0.00186 2.90430 R5 2.05967 -0.00060 0.00010 -0.00204 -0.00194 2.05773 R6 2.52753 -0.00057 0.00072 -0.00233 -0.00158 2.52594 R7 2.05718 -0.00029 0.00128 -0.00113 0.00015 2.05733 R8 2.83827 -0.00051 -0.00008 -0.00148 -0.00159 2.83669 R9 2.10092 -0.00044 0.00041 -0.00125 -0.00084 2.10008 R10 2.08884 0.00076 -0.00026 0.00308 0.00282 2.09167 R11 2.90254 0.00093 -0.00167 0.00348 0.00175 2.90429 R12 2.09525 -0.00064 -0.00012 -0.00166 -0.00179 2.09347 R13 2.08228 0.00115 0.00059 0.00394 0.00453 2.08681 R14 2.90018 0.00005 -0.00120 0.00137 0.00015 2.90033 R15 2.09344 -0.00031 0.00024 -0.00125 -0.00101 2.09243 R16 2.08546 0.00048 0.00021 0.00145 0.00165 2.08712 A1 1.84845 0.00008 -0.00064 0.00107 0.00041 1.84886 A2 1.89521 -0.00006 -0.00086 -0.00019 -0.00100 1.89422 A3 1.91741 -0.00015 -0.00093 -0.00008 -0.00097 1.91644 A4 1.92114 -0.00027 0.00130 -0.00073 0.00063 1.92177 A5 1.91364 -0.00005 0.00081 0.00035 0.00122 1.91486 A6 1.96433 0.00042 0.00025 -0.00034 -0.00028 1.96404 A7 2.00299 0.00015 0.00138 0.00109 0.00255 2.00553 A8 2.15811 -0.00016 -0.00138 -0.00171 -0.00327 2.15483 A9 2.12190 0.00002 0.00012 0.00055 0.00075 2.12265 A10 2.12402 0.00004 -0.00081 0.00001 -0.00068 2.12334 A11 2.14936 0.00013 0.00172 0.00159 0.00306 2.15242 A12 2.00968 -0.00016 -0.00092 -0.00156 -0.00235 2.00733 A13 1.89596 -0.00019 -0.00176 -0.00133 -0.00302 1.89294 A14 1.92711 -0.00007 0.00023 -0.00286 -0.00249 1.92462 A15 1.95284 0.00011 0.00371 0.00448 0.00784 1.96068 A16 1.85005 -0.00003 0.00150 -0.00114 0.00030 1.85036 A17 1.91350 0.00026 -0.00097 0.00297 0.00208 1.91558 A18 1.92136 -0.00009 -0.00285 -0.00237 -0.00510 1.91626 A19 1.90810 0.00021 0.00113 0.00374 0.00491 1.91301 A20 1.92557 0.00019 -0.00257 -0.00229 -0.00473 1.92084 A21 1.92765 -0.00022 0.00506 0.00100 0.00575 1.93340 A22 1.85788 -0.00009 -0.00149 -0.00120 -0.00273 1.85515 A23 1.91469 -0.00009 -0.00144 0.00024 -0.00118 1.91351 A24 1.92863 0.00001 -0.00091 -0.00149 -0.00229 1.92633 A25 1.93506 -0.00026 0.00241 -0.00308 -0.00089 1.93417 A26 1.91202 -0.00014 0.00034 -0.00072 -0.00036 1.91166 A27 1.92297 0.00017 -0.00084 -0.00060 -0.00133 1.92164 A28 1.91122 0.00023 0.00042 0.00183 0.00230 1.91353 A29 1.92566 0.00005 -0.00242 0.00188 -0.00047 1.92520 A30 1.85519 -0.00003 0.00000 0.00087 0.00084 1.85604 D1 1.24270 -0.00001 0.01609 0.01693 0.03303 1.27573 D2 -1.87832 -0.00002 0.01096 0.02087 0.03184 -1.84648 D3 -0.77345 0.00007 0.01662 0.01615 0.03275 -0.74070 D4 2.38871 0.00006 0.01150 0.02009 0.03157 2.42028 D5 -2.91379 0.00003 0.01447 0.01647 0.03092 -2.88287 D6 0.24837 0.00002 0.00934 0.02041 0.02973 0.27811 D7 1.36734 0.00001 -0.00302 -0.02072 -0.02374 1.34360 D8 -2.80451 0.00003 -0.00075 -0.02089 -0.02168 -2.82619 D9 -0.76951 0.00000 -0.00103 -0.02060 -0.02164 -0.79114 D10 -2.89126 -0.00001 -0.00386 -0.01927 -0.02310 -2.91436 D11 -0.77993 0.00002 -0.00158 -0.01944 -0.02104 -0.80097 D12 1.25508 -0.00001 -0.00187 -0.01915 -0.02100 1.23408 D13 -0.74671 -0.00009 -0.00143 -0.02020 -0.02160 -0.76831 D14 1.36462 -0.00007 0.00084 -0.02037 -0.01954 1.34508 D15 -2.88356 -0.00010 0.00056 -0.02008 -0.01949 -2.90305 D16 3.12411 0.00000 -0.00271 -0.00142 -0.00415 3.11996 D17 -0.03534 0.00009 -0.00401 0.00195 -0.00208 -0.03743 D18 0.00444 -0.00001 -0.00819 0.00278 -0.00542 -0.00099 D19 3.12817 0.00008 -0.00949 0.00614 -0.00336 3.12481 D20 -1.78668 -0.00034 -0.00933 -0.02787 -0.03716 -1.82384 D21 2.47472 -0.00016 -0.01025 -0.02415 -0.03443 2.44029 D22 0.32818 -0.00007 -0.00936 -0.02219 -0.03158 0.29660 D23 1.33813 -0.00026 -0.01056 -0.02469 -0.03521 1.30291 D24 -0.68366 -0.00007 -0.01147 -0.02097 -0.03248 -0.71613 D25 -2.83020 0.00002 -0.01058 -0.01902 -0.02963 -2.85983 D26 1.28573 -0.00007 0.01784 0.02385 0.04169 1.32742 D27 -2.95999 0.00004 0.01521 0.02328 0.03852 -2.92147 D28 -0.82264 0.00004 0.01575 0.02052 0.03629 -0.78635 D29 -2.89277 -0.00006 0.01739 0.02711 0.04445 -2.84832 D30 -0.85531 0.00006 0.01476 0.02654 0.04129 -0.81402 D31 1.28204 0.00006 0.01530 0.02377 0.03906 1.32110 D32 -0.86406 0.00001 0.01697 0.02610 0.04309 -0.82098 D33 1.17340 0.00013 0.01435 0.02553 0.03992 1.21332 D34 -2.97244 0.00013 0.01489 0.02276 0.03769 -2.93475 D35 1.05209 -0.00025 -0.01091 -0.00115 -0.01215 1.03994 D36 -1.05971 -0.00005 -0.01314 0.00052 -0.01265 -1.07235 D37 -3.09581 -0.00018 -0.01198 -0.00272 -0.01477 -3.11057 D38 -1.05235 -0.00031 -0.01459 -0.00659 -0.02119 -1.07354 D39 3.11904 -0.00011 -0.01682 -0.00491 -0.02168 3.09736 D40 1.08293 -0.00024 -0.01566 -0.00815 -0.02380 1.05913 D41 -3.09554 -0.00015 -0.01135 -0.00439 -0.01580 -3.11133 D42 1.07585 0.00005 -0.01358 -0.00271 -0.01629 1.05956 D43 -0.96025 -0.00008 -0.01242 -0.00595 -0.01841 -0.97867 Item Value Threshold Converged? Maximum Force 0.001151 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.076709 0.001800 NO RMS Displacement 0.021915 0.001200 NO Predicted change in Energy=-4.860820D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069533 -1.536998 0.019987 2 1 0 -0.008699 -2.065772 -0.954797 3 1 0 -0.152824 -2.328174 0.790298 4 6 0 -1.303018 -0.682282 0.022765 5 1 0 -2.239824 -1.229323 0.116850 6 6 0 -1.278023 0.648258 -0.102640 7 1 0 -2.192936 1.238164 -0.116658 8 6 0 -0.009057 1.442413 -0.213886 9 1 0 0.177073 1.946326 0.758970 10 1 0 -0.127349 2.251916 -0.959443 11 6 0 1.197932 0.566047 -0.584262 12 1 0 1.155328 0.310644 -1.661391 13 1 0 2.135412 1.130665 -0.436601 14 6 0 1.212540 -0.721527 0.250914 15 1 0 1.301169 -0.467394 1.324971 16 1 0 2.099689 -1.330212 0.001338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110633 0.000000 3 H 1.107373 1.770589 0.000000 4 C 1.500677 2.131885 2.149654 0.000000 5 H 2.194130 2.612660 2.452871 1.088903 0.000000 6 C 2.500165 3.115014 3.304929 1.336670 2.120977 7 H 3.497004 4.048378 4.207539 2.121204 2.478954 8 C 2.989188 3.585570 3.904661 2.498934 3.496266 9 H 3.569378 4.366743 4.287326 3.105198 4.042086 10 H 3.913885 4.319321 4.903006 3.310053 4.211885 11 C 2.528712 2.918857 3.477135 2.860343 3.941202 12 H 2.782283 2.738903 3.832153 3.140979 4.130459 13 H 3.490943 3.883677 4.324912 3.914153 5.001853 14 C 1.536891 2.179945 2.176343 2.526188 3.492083 15 H 2.173904 3.076997 2.421254 2.919539 3.818209 16 H 2.179136 2.429103 2.586928 3.463912 4.342222 6 7 8 9 10 6 C 0.000000 7 H 1.088692 0.000000 8 C 1.501111 2.195563 0.000000 9 H 2.131820 2.623959 1.111315 0.000000 10 H 2.151716 2.450434 1.106862 1.771722 0.000000 11 C 2.523702 3.488320 1.536886 2.179815 2.176990 12 H 2.909447 3.802284 2.175308 3.080679 2.430335 13 H 3.463493 4.341487 2.178425 2.435114 2.578887 14 C 2.864300 3.946234 2.528037 2.906502 3.478740 15 H 3.151981 4.146804 2.780671 2.722131 3.828036 16 H 3.915877 5.003709 3.490069 3.873779 4.326019 11 12 13 14 15 11 C 0.000000 12 H 1.107815 0.000000 13 H 1.104294 1.770059 0.000000 14 C 1.534789 2.173835 2.180592 0.000000 15 H 2.173437 3.089494 2.520494 1.107266 0.000000 16 H 2.179884 2.519702 2.499797 1.104454 1.770337 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 -1.490139 0.062652 -0.111633 2 1 0 -1.860889 -0.057558 -1.151634 3 1 0 -2.391893 0.170664 0.521965 4 6 0 -0.658797 1.310119 -0.042864 5 1 0 -1.223336 2.240329 -0.084282 6 6 0 0.675293 1.303130 0.039846 7 1 0 1.250887 2.226785 0.068199 8 6 0 1.489998 0.044899 0.120125 9 1 0 1.839007 -0.082046 1.167550 10 1 0 2.403968 0.139774 -0.496966 11 6 0 0.693940 -1.195279 -0.316069 12 1 0 0.608045 -1.212421 -1.420416 13 1 0 1.238404 -2.113495 -0.033396 14 6 0 -0.707245 -1.190803 0.310221 15 1 0 -0.621659 -1.219798 1.413794 16 1 0 -1.260842 -2.100540 0.017430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7137210 4.5429355 2.5468163 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 146.4612147350 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: "H:\TSLAB\exercise\1\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001686 0.000328 -0.002649 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.617346535876E-02 A.U. after 10 cycles NFock= 9 Conv=0.76D-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 -0.000003216 -0.000004983 -0.000031877 2 1 -0.000003172 -0.000032051 0.000009012 3 1 -0.000056003 -0.000139956 0.000176857 4 6 -0.000429406 -0.000491361 -0.000112013 5 1 0.000129361 0.000027975 -0.000112697 6 6 -0.000060962 0.000578839 -0.000219629 7 1 0.000167912 0.000017089 0.000276633 8 6 -0.000136196 -0.000328696 0.000535930 9 1 -0.000037696 0.000064761 -0.000337973 10 1 -0.000140139 0.000140514 -0.000212747 11 6 0.000152553 -0.000069981 -0.000305398 12 1 -0.000062246 0.000084458 0.000384528 13 1 0.000241106 -0.000019867 0.000090674 14 6 0.000083154 0.000198556 0.000012078 15 1 0.000040956 0.000012797 -0.000119506 16 1 0.000113993 -0.000038093 -0.000033873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578839 RMS 0.000207180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000469333 RMS 0.000113296 Search for a local minimum. Step number 20 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 18 19 20 DE= -5.50D-05 DEPred=-4.86D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 2.5227D+00 5.5924D-01 Trust test= 1.13D+00 RLast= 1.86D-01 DXMaxT set to 1.50D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00108 0.00298 0.01216 0.01338 0.01887 Eigenvalues --- 0.02885 0.03116 0.04061 0.04371 0.04810 Eigenvalues --- 0.05024 0.05493 0.05631 0.06813 0.07677 Eigenvalues --- 0.07962 0.08650 0.09336 0.09654 0.11547 Eigenvalues --- 0.11945 0.15998 0.16042 0.17716 0.18466 Eigenvalues --- 0.21697 0.27468 0.28728 0.30064 0.31691 Eigenvalues --- 0.32192 0.32636 0.32757 0.32776 0.32997 Eigenvalues --- 0.33122 0.34012 0.35371 0.35686 0.37801 Eigenvalues --- 0.43585 0.60056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-2.94535400D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10295 -0.02470 -0.07825 Iteration 1 RMS(Cart)= 0.00510024 RMS(Int)= 0.00002862 Iteration 2 RMS(Cart)= 0.00001918 RMS(Int)= 0.00002328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09879 0.00001 0.00026 -0.00004 0.00022 2.09902 R2 2.09263 0.00023 -0.00052 0.00083 0.00031 2.09294 R3 2.83587 0.00019 0.00019 0.00033 0.00054 2.83641 R4 2.90430 0.00032 0.00017 0.00084 0.00102 2.90532 R5 2.05773 -0.00014 -0.00018 -0.00046 -0.00064 2.05709 R6 2.52594 0.00047 -0.00001 0.00073 0.00073 2.52667 R7 2.05733 -0.00014 0.00029 -0.00051 -0.00022 2.05711 R8 2.83669 -0.00009 -0.00018 -0.00014 -0.00033 2.83636 R9 2.10008 -0.00027 0.00000 -0.00103 -0.00103 2.09905 R10 2.09167 0.00026 0.00024 0.00102 0.00126 2.09292 R11 2.90429 0.00021 -0.00018 0.00046 0.00027 2.90456 R12 2.09347 -0.00039 -0.00021 -0.00121 -0.00143 2.09204 R13 2.08681 0.00021 0.00059 0.00051 0.00110 2.08792 R14 2.90033 -0.00007 -0.00024 -0.00007 -0.00032 2.90001 R15 2.09243 -0.00011 -0.00005 -0.00041 -0.00047 2.09196 R16 2.08712 0.00012 0.00021 0.00048 0.00070 2.08781 A1 1.84886 0.00000 -0.00009 0.00002 -0.00008 1.84878 A2 1.89422 -0.00001 -0.00029 0.00022 -0.00006 1.89416 A3 1.91644 -0.00005 -0.00030 0.00006 -0.00023 1.91621 A4 1.92177 -0.00005 0.00034 -0.00099 -0.00063 1.92114 A5 1.91486 0.00004 0.00030 -0.00008 0.00023 1.91509 A6 1.96404 0.00006 0.00002 0.00073 0.00072 1.96476 A7 2.00553 0.00004 0.00056 -0.00010 0.00048 2.00601 A8 2.15483 -0.00014 -0.00063 -0.00040 -0.00108 2.15376 A9 2.12265 0.00011 0.00010 0.00054 0.00066 2.12331 A10 2.12334 0.00009 -0.00024 0.00038 0.00017 2.12351 A11 2.15242 -0.00001 0.00068 0.00026 0.00087 2.15328 A12 2.00733 -0.00008 -0.00044 -0.00066 -0.00106 2.00626 A13 1.89294 0.00003 -0.00069 0.00157 0.00090 1.89384 A14 1.92462 -0.00015 -0.00021 -0.00226 -0.00243 1.92220 A15 1.96068 0.00013 0.00160 0.00101 0.00252 1.96320 A16 1.85036 -0.00003 0.00035 -0.00124 -0.00090 1.84945 A17 1.91558 -0.00004 0.00001 0.00114 0.00116 1.91674 A18 1.91626 0.00005 -0.00114 -0.00031 -0.00141 1.91485 A19 1.91301 -0.00006 0.00075 -0.00139 -0.00062 1.91239 A20 1.92084 0.00013 -0.00104 0.00144 0.00044 1.92128 A21 1.93340 -0.00003 0.00168 -0.00002 0.00157 1.93497 A22 1.85515 0.00003 -0.00060 0.00119 0.00057 1.85572 A23 1.91351 0.00000 -0.00043 -0.00017 -0.00059 1.91292 A24 1.92633 -0.00007 -0.00043 -0.00102 -0.00142 1.92491 A25 1.93417 0.00003 0.00043 0.00080 0.00116 1.93533 A26 1.91166 0.00004 0.00004 0.00016 0.00020 1.91186 A27 1.92164 0.00001 -0.00032 0.00013 -0.00016 1.92148 A28 1.91353 -0.00005 0.00033 -0.00064 -0.00030 1.91323 A29 1.92520 -0.00002 -0.00057 -0.00023 -0.00077 1.92442 A30 1.85604 0.00000 0.00009 -0.00027 -0.00019 1.85585 D1 1.27573 -0.00002 0.00685 -0.00311 0.00375 1.27948 D2 -1.84648 -0.00006 0.00563 -0.00587 -0.00024 -1.84672 D3 -0.74070 0.00000 0.00694 -0.00271 0.00422 -0.73647 D4 2.42028 -0.00004 0.00572 -0.00548 0.00024 2.42052 D5 -2.88287 -0.00005 0.00629 -0.00240 0.00388 -2.87899 D6 0.27811 -0.00009 0.00507 -0.00516 -0.00010 0.27800 D7 1.34360 0.00001 -0.00309 0.00331 0.00022 1.34382 D8 -2.82619 -0.00001 -0.00239 0.00313 0.00073 -2.82546 D9 -0.79114 0.00001 -0.00245 0.00297 0.00052 -0.79062 D10 -2.91436 0.00002 -0.00321 0.00332 0.00012 -2.91425 D11 -0.80097 -0.00001 -0.00251 0.00314 0.00063 -0.80034 D12 1.23408 0.00002 -0.00256 0.00298 0.00042 1.23450 D13 -0.76831 0.00002 -0.00253 0.00250 -0.00002 -0.76834 D14 1.34508 0.00000 -0.00183 0.00232 0.00049 1.34557 D15 -2.90305 0.00002 -0.00189 0.00216 0.00028 -2.90277 D16 3.11996 0.00013 -0.00101 0.00824 0.00722 3.12718 D17 -0.03743 0.00007 -0.00108 0.00625 0.00516 -0.03227 D18 -0.00099 0.00009 -0.00232 0.00531 0.00298 0.00200 D19 3.12481 0.00003 -0.00238 0.00331 0.00092 3.12573 D20 -1.82384 -0.00009 -0.00583 -0.00756 -0.01338 -1.83722 D21 2.44029 0.00001 -0.00574 -0.00573 -0.01148 2.42881 D22 0.29660 -0.00004 -0.00526 -0.00440 -0.00967 0.28693 D23 1.30291 -0.00015 -0.00589 -0.00942 -0.01531 1.28761 D24 -0.71613 -0.00005 -0.00581 -0.00759 -0.01341 -0.72954 D25 -2.85983 -0.00010 -0.00532 -0.00626 -0.01159 -2.87142 D26 1.32742 -0.00006 0.00812 0.00105 0.00917 1.33659 D27 -2.92147 0.00001 0.00723 0.00251 0.00976 -2.91171 D28 -0.78635 -0.00001 0.00712 0.00219 0.00931 -0.77704 D29 -2.84832 0.00003 0.00831 0.00450 0.01280 -2.83551 D30 -0.81402 0.00010 0.00742 0.00597 0.01338 -0.80063 D31 1.32110 0.00008 0.00731 0.00564 0.01294 1.33404 D32 -0.82098 0.00000 0.00808 0.00348 0.01157 -0.80941 D33 1.21332 0.00007 0.00719 0.00494 0.01215 1.22547 D34 -2.93475 0.00005 0.00708 0.00462 0.01171 -2.92304 D35 1.03994 -0.00006 -0.00359 -0.00181 -0.00542 1.03452 D36 -1.07235 -0.00009 -0.00412 -0.00210 -0.00623 -1.07858 D37 -3.11057 -0.00004 -0.00409 -0.00126 -0.00537 -3.11594 D38 -1.07354 0.00003 -0.00531 0.00005 -0.00526 -1.07880 D39 3.09736 0.00000 -0.00584 -0.00024 -0.00607 3.09128 D40 1.05913 0.00004 -0.00581 0.00060 -0.00521 1.05392 D41 -3.11133 0.00004 -0.00406 -0.00070 -0.00478 -3.11611 D42 1.05956 0.00001 -0.00459 -0.00099 -0.00558 1.05397 D43 -0.97867 0.00005 -0.00456 -0.00015 -0.00472 -0.98339 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.019285 0.001800 NO RMS Displacement 0.005099 0.001200 NO Predicted change in Energy=-7.914966D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070333 -1.537425 0.018344 2 1 0 -0.009617 -2.064566 -0.957467 3 1 0 -0.153991 -2.330102 0.787308 4 6 0 -1.304358 -0.682991 0.022879 5 1 0 -2.240708 -1.229618 0.119921 6 6 0 -1.278406 0.648140 -0.100163 7 1 0 -2.192376 1.239425 -0.106452 8 6 0 -0.009921 1.441999 -0.216517 9 1 0 0.174830 1.955296 0.751059 10 1 0 -0.130623 2.245302 -0.969347 11 6 0 1.199763 0.566865 -0.581557 12 1 0 1.162674 0.313514 -1.658599 13 1 0 2.136828 1.131590 -0.427444 14 6 0 1.212542 -0.722545 0.250503 15 1 0 1.301994 -0.470815 1.324803 16 1 0 2.099585 -1.331320 -0.000854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110752 0.000000 3 H 1.107538 1.770760 0.000000 4 C 1.500965 2.132177 2.149575 0.000000 5 H 2.194445 2.614511 2.451705 1.088563 0.000000 6 C 2.500035 3.115055 3.304820 1.337057 2.121423 7 H 3.497075 4.050311 4.206584 2.121553 2.479870 8 C 2.989277 3.583992 3.906042 2.499692 3.496733 9 H 3.577160 4.371769 4.298147 3.111077 4.046830 10 H 3.910012 4.311583 4.901092 3.307124 4.208804 11 C 2.530031 2.920331 3.478341 2.863233 3.944143 12 H 2.785394 2.742465 3.834680 3.147481 4.138526 13 H 3.491980 3.886330 4.325134 3.916281 5.003772 14 C 1.537431 2.180339 2.177110 2.527481 3.492722 15 H 2.174345 3.077194 2.421929 2.921146 3.818149 16 H 2.179769 2.429298 2.587928 3.465216 4.343164 6 7 8 9 10 6 C 0.000000 7 H 1.088577 0.000000 8 C 1.500935 2.194598 0.000000 9 H 2.131931 2.617529 1.110770 0.000000 10 H 2.150306 2.450960 1.107528 1.771215 0.000000 11 C 2.525801 3.490655 1.537027 2.180389 2.176571 12 H 2.915402 3.810883 2.174410 3.078593 2.424766 13 H 3.464774 4.342427 2.179306 2.432447 2.583669 14 C 2.864710 3.945911 2.529382 2.915173 3.478541 15 H 3.152943 4.145363 2.784896 2.736000 3.833120 16 H 3.916497 5.004080 3.491107 3.882254 4.324816 11 12 13 14 15 11 C 0.000000 12 H 1.107060 0.000000 13 H 1.104878 1.770302 0.000000 14 C 1.534622 2.172689 2.179847 0.000000 15 H 2.172887 3.087924 2.516947 1.107019 0.000000 16 H 2.179449 2.516227 2.499858 1.104823 1.770308 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 -1.490407 0.056398 -0.112945 2 1 0 -1.859166 -0.065841 -1.153543 3 1 0 -2.393723 0.160870 0.519311 4 6 0 -0.665256 1.308266 -0.043322 5 1 0 -1.234054 2.235598 -0.081963 6 6 0 0.669110 1.306528 0.041443 7 1 0 1.240707 2.232273 0.077098 8 6 0 1.490017 0.052245 0.116903 9 1 0 1.849992 -0.071336 1.160433 10 1 0 2.398320 0.152878 -0.508778 11 6 0 0.699871 -1.194106 -0.312898 12 1 0 0.615803 -1.217575 -1.416513 13 1 0 1.247674 -2.108980 -0.023636 14 6 0 -0.702481 -1.194067 0.310378 15 1 0 -0.618817 -1.223056 1.413851 16 1 0 -1.251862 -2.106416 0.016383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7094593 4.5423268 2.5443526 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 146.4377734039 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: "H:\TSLAB\exercise\1\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000236 -0.000053 -0.002249 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.618229813105E-02 A.U. after 10 cycles NFock= 9 Conv=0.41D-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 0.000051277 0.000113683 -0.000211866 2 1 0.000018817 0.000013524 0.000075883 3 1 0.000007232 -0.000043096 0.000120195 4 6 0.000092003 0.000118757 0.000106292 5 1 0.000041052 -0.000010903 -0.000157446 6 6 -0.000009407 -0.000068403 -0.000021071 7 1 0.000063527 -0.000017396 0.000110715 8 6 -0.000069729 -0.000098079 0.000117197 9 1 0.000037933 0.000027164 -0.000111338 10 1 -0.000064705 0.000051722 -0.000073064 11 6 0.000110887 0.000002980 0.000014292 12 1 -0.000039714 0.000028398 0.000006113 13 1 -0.000037311 -0.000055954 0.000010499 14 6 -0.000132315 -0.000068922 0.000006443 15 1 -0.000017331 0.000006462 -0.000006198 16 1 -0.000052216 0.000000065 0.000013354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211866 RMS 0.000074372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182445 RMS 0.000044656 Search for a local minimum. Step number 21 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 18 19 20 21 DE= -8.83D-06 DEPred=-7.91D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-02 DXNew= 2.5227D+00 1.5265D-01 Trust test= 1.12D+00 RLast= 5.09D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00101 0.00274 0.01047 0.01425 0.01790 Eigenvalues --- 0.02883 0.03107 0.04167 0.04360 0.04810 Eigenvalues --- 0.05025 0.05478 0.05628 0.06836 0.07743 Eigenvalues --- 0.07997 0.08668 0.09314 0.09669 0.11578 Eigenvalues --- 0.11875 0.16012 0.16024 0.17836 0.18729 Eigenvalues --- 0.21847 0.28148 0.28911 0.31119 0.31615 Eigenvalues --- 0.32039 0.32674 0.32711 0.32807 0.33100 Eigenvalues --- 0.33391 0.34115 0.35386 0.35671 0.37759 Eigenvalues --- 0.43575 0.62288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-5.68752284D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36081 -0.26564 -0.18678 0.09160 Iteration 1 RMS(Cart)= 0.00346191 RMS(Int)= 0.00001264 Iteration 2 RMS(Cart)= 0.00000934 RMS(Int)= 0.00001001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09902 -0.00007 -0.00003 -0.00015 -0.00018 2.09884 R2 2.09294 0.00011 0.00010 0.00031 0.00042 2.09336 R3 2.83641 -0.00010 -0.00019 0.00005 -0.00015 2.83626 R4 2.90532 -0.00018 -0.00024 -0.00041 -0.00065 2.90468 R5 2.05709 -0.00004 -0.00044 0.00012 -0.00032 2.05676 R6 2.52667 -0.00013 -0.00007 -0.00002 -0.00009 2.52658 R7 2.05711 -0.00006 -0.00039 0.00016 -0.00023 2.05688 R8 2.83636 -0.00009 -0.00025 0.00010 -0.00015 2.83621 R9 2.09905 -0.00008 -0.00055 0.00001 -0.00054 2.09851 R10 2.09292 0.00009 0.00079 0.00001 0.00080 2.09372 R11 2.90456 0.00001 0.00068 -0.00043 0.00026 2.90482 R12 2.09204 -0.00001 -0.00065 0.00027 -0.00038 2.09166 R13 2.08792 -0.00006 0.00068 -0.00056 0.00012 2.08804 R14 2.90001 0.00000 0.00020 -0.00025 -0.00004 2.89997 R15 2.09196 -0.00001 -0.00033 0.00019 -0.00014 2.09183 R16 2.08781 -0.00004 0.00036 -0.00037 -0.00001 2.08780 A1 1.84878 0.00001 0.00017 0.00010 0.00027 1.84905 A2 1.89416 0.00004 0.00010 0.00075 0.00085 1.89500 A3 1.91621 -0.00002 0.00006 0.00019 0.00025 1.91646 A4 1.92114 -0.00001 -0.00049 0.00017 -0.00033 1.92081 A5 1.91509 -0.00001 0.00000 -0.00029 -0.00029 1.91479 A6 1.96476 -0.00001 0.00017 -0.00085 -0.00066 1.96410 A7 2.00601 -0.00005 0.00007 -0.00008 -0.00001 2.00600 A8 2.15376 0.00005 -0.00035 0.00009 -0.00025 2.15351 A9 2.12331 0.00000 0.00028 -0.00003 0.00025 2.12356 A10 2.12351 0.00001 0.00020 -0.00019 0.00000 2.12351 A11 2.15328 -0.00001 0.00017 0.00031 0.00050 2.15379 A12 2.00626 -0.00001 -0.00038 -0.00011 -0.00049 2.00577 A13 1.89384 0.00006 0.00048 0.00071 0.00118 1.89502 A14 1.92220 -0.00003 -0.00117 -0.00032 -0.00151 1.92069 A15 1.96320 -0.00003 0.00072 0.00010 0.00086 1.96406 A16 1.84945 -0.00002 -0.00067 0.00004 -0.00062 1.84883 A17 1.91674 -0.00003 0.00086 -0.00045 0.00040 1.91714 A18 1.91485 0.00006 -0.00028 -0.00008 -0.00037 1.91448 A19 1.91239 -0.00001 -0.00004 -0.00009 -0.00014 1.91225 A20 1.92128 0.00001 0.00035 -0.00022 0.00012 1.92140 A21 1.93497 -0.00002 -0.00016 0.00035 0.00023 1.93520 A22 1.85572 0.00001 0.00032 -0.00002 0.00031 1.85603 A23 1.91292 0.00001 0.00004 0.00001 0.00005 1.91297 A24 1.92491 0.00000 -0.00050 -0.00005 -0.00057 1.92434 A25 1.93533 -0.00001 -0.00027 0.00022 -0.00001 1.93532 A26 1.91186 0.00003 -0.00004 0.00018 0.00013 1.91199 A27 1.92148 -0.00004 0.00003 -0.00026 -0.00025 1.92123 A28 1.91323 0.00000 0.00001 0.00000 0.00000 1.91322 A29 1.92442 0.00002 0.00028 -0.00022 0.00006 1.92448 A30 1.85585 0.00000 0.00001 0.00008 0.00009 1.85594 D1 1.27948 -0.00003 0.00045 -0.00032 0.00013 1.27961 D2 -1.84672 0.00000 0.00019 0.00052 0.00071 -1.84600 D3 -0.73647 -0.00006 0.00046 -0.00095 -0.00048 -0.73696 D4 2.42052 -0.00003 0.00020 -0.00011 0.00010 2.42062 D5 -2.87899 -0.00004 0.00071 -0.00011 0.00060 -2.87839 D6 0.27800 -0.00001 0.00044 0.00073 0.00118 0.27919 D7 1.34382 0.00000 -0.00142 -0.00121 -0.00264 1.34118 D8 -2.82546 0.00001 -0.00161 -0.00096 -0.00257 -2.82803 D9 -0.79062 0.00001 -0.00161 -0.00091 -0.00253 -0.79314 D10 -2.91425 0.00000 -0.00119 -0.00115 -0.00234 -2.91659 D11 -0.80034 0.00001 -0.00138 -0.00090 -0.00227 -0.80261 D12 1.23450 0.00000 -0.00138 -0.00085 -0.00223 1.23227 D13 -0.76834 -0.00002 -0.00170 -0.00174 -0.00344 -0.77178 D14 1.34557 -0.00002 -0.00190 -0.00148 -0.00337 1.34220 D15 -2.90277 -0.00002 -0.00189 -0.00143 -0.00333 -2.90611 D16 3.12718 0.00005 0.00289 0.00098 0.00387 3.13105 D17 -0.03227 0.00005 0.00267 0.00206 0.00474 -0.02753 D18 0.00200 0.00008 0.00262 0.00187 0.00449 0.00649 D19 3.12573 0.00008 0.00240 0.00296 0.00536 3.13109 D20 -1.83722 -0.00001 -0.00602 -0.00376 -0.00979 -1.84701 D21 2.42881 -0.00001 -0.00484 -0.00404 -0.00888 2.41993 D22 0.28693 -0.00004 -0.00414 -0.00377 -0.00790 0.27903 D23 1.28761 -0.00002 -0.00622 -0.00274 -0.00897 1.27864 D24 -0.72954 -0.00001 -0.00505 -0.00302 -0.00806 -0.73761 D25 -2.87142 -0.00004 -0.00434 -0.00275 -0.00708 -2.87851 D26 1.33659 0.00000 0.00279 0.00284 0.00563 1.34222 D27 -2.91171 0.00001 0.00336 0.00264 0.00599 -2.90572 D28 -0.77704 0.00001 0.00286 0.00266 0.00551 -0.77153 D29 -2.83551 0.00003 0.00448 0.00350 0.00799 -2.82753 D30 -0.80063 0.00004 0.00505 0.00330 0.00835 -0.79228 D31 1.33404 0.00004 0.00454 0.00332 0.00786 1.34190 D32 -0.80941 0.00002 0.00401 0.00324 0.00725 -0.80216 D33 1.22547 0.00003 0.00458 0.00304 0.00761 1.23308 D34 -2.92304 0.00003 0.00407 0.00306 0.00712 -2.91592 D35 1.03452 0.00003 -0.00037 0.00035 -0.00001 1.03451 D36 -1.07858 0.00001 -0.00015 -0.00002 -0.00016 -1.07874 D37 -3.11594 -0.00001 -0.00033 0.00002 -0.00030 -3.11624 D38 -1.07880 0.00005 -0.00025 0.00023 -0.00002 -1.07882 D39 3.09128 0.00003 -0.00003 -0.00014 -0.00017 3.09111 D40 1.05392 0.00001 -0.00021 -0.00010 -0.00031 1.05361 D41 -3.11611 0.00004 -0.00037 0.00027 -0.00010 -3.11621 D42 1.05397 0.00001 -0.00015 -0.00009 -0.00025 1.05373 D43 -0.98339 -0.00001 -0.00034 -0.00006 -0.00039 -0.98378 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.016685 0.001800 NO RMS Displacement 0.003462 0.001200 NO Predicted change in Energy=-1.941492D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070339 -1.537632 0.016416 2 1 0 -0.009038 -2.062479 -0.960487 3 1 0 -0.153944 -2.332048 0.783909 4 6 0 -1.304271 -0.683224 0.023529 5 1 0 -2.240458 -1.229999 0.119379 6 6 0 -1.278027 0.648111 -0.096689 7 1 0 -2.191540 1.239912 -0.097623 8 6 0 -0.010083 1.441937 -0.218039 9 1 0 0.175581 1.961557 0.745652 10 1 0 -0.133297 2.241007 -0.975573 11 6 0 1.200433 0.566688 -0.580619 12 1 0 1.165536 0.313628 -1.657596 13 1 0 2.137343 1.131122 -0.424064 14 6 0 1.211705 -0.722850 0.251221 15 1 0 1.299150 -0.471318 1.325659 16 1 0 2.099132 -1.331661 0.001340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110658 0.000000 3 H 1.107760 1.771040 0.000000 4 C 1.500884 2.132666 2.149431 0.000000 5 H 2.194232 2.615028 2.451459 1.088392 0.000000 6 C 2.499755 3.115089 3.304598 1.337009 2.121381 7 H 3.496749 4.051375 4.205686 2.121409 2.479908 8 C 2.989387 3.582201 3.907373 2.499917 3.496808 9 H 3.582818 4.374684 4.306402 3.115491 4.051603 10 H 3.907188 4.305306 4.899902 3.304620 4.205584 11 C 2.529718 2.918842 3.478354 2.863707 3.944339 12 H 2.785116 2.740706 3.834264 3.149578 4.140196 13 H 3.491437 3.885073 4.324668 3.916236 5.003536 14 C 1.537088 2.180150 2.176758 2.526569 3.491706 15 H 2.174084 3.077274 2.422250 2.918604 3.815695 16 H 2.179279 2.429729 2.586415 3.464696 4.342385 6 7 8 9 10 6 C 0.000000 7 H 1.088455 0.000000 8 C 1.500855 2.194098 0.000000 9 H 2.132523 2.614411 1.110485 0.000000 10 H 2.149457 2.451398 1.107949 1.770907 0.000000 11 C 2.526576 3.491705 1.537165 2.180591 2.176734 12 H 2.918786 3.815950 2.174278 3.077545 2.422171 13 H 3.464857 4.342538 2.179563 2.430303 2.586854 14 C 2.863449 3.944135 2.529678 2.919598 3.478290 15 H 3.149292 4.139922 2.785254 2.741842 3.834616 16 H 3.915905 5.003264 3.491384 3.885786 4.324588 11 12 13 14 15 11 C 0.000000 12 H 1.106858 0.000000 13 H 1.104942 1.770397 0.000000 14 C 1.534598 2.172557 2.179456 0.000000 15 H 2.172809 3.087686 2.516330 1.106947 0.000000 16 H 2.179464 2.516078 2.499546 1.104817 1.770306 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 -1.490301 0.053942 -0.114498 2 1 0 -1.856880 -0.070115 -1.155551 3 1 0 -2.394990 0.157262 0.516369 4 6 0 -0.667465 1.307159 -0.043493 5 1 0 -1.237664 2.233364 -0.083671 6 6 0 0.666709 1.307383 0.043523 7 1 0 1.236588 2.233859 0.083724 8 6 0 1.490304 0.054696 0.114465 9 1 0 1.857784 -0.068619 1.155104 10 1 0 2.394683 0.158485 -0.517103 11 6 0 0.701407 -1.193851 -0.311738 12 1 0 0.617208 -1.220336 -1.415071 13 1 0 1.250074 -2.107425 -0.019772 14 6 0 -0.700788 -1.194077 0.311833 15 1 0 -0.616850 -1.220222 1.415283 16 1 0 -1.249153 -2.107765 0.020133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7102147 4.5420013 2.5444968 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 146.4399330731 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: "H:\TSLAB\exercise\1\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000219 -0.000121 -0.000756 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.618475480431E-02 A.U. after 10 cycles NFock= 9 Conv=0.39D-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 -0.000050972 -0.000028675 -0.000112989 2 1 -0.000008455 0.000003930 0.000057385 3 1 -0.000003669 -0.000018081 0.000035523 4 6 0.000102746 0.000095947 0.000019952 5 1 -0.000036745 -0.000025993 -0.000036326 6 6 0.000028499 -0.000071587 -0.000029560 7 1 -0.000020244 0.000007244 0.000042598 8 6 -0.000018133 0.000039371 -0.000067983 9 1 0.000041719 -0.000005172 0.000002703 10 1 -0.000004645 -0.000032113 0.000016698 11 6 0.000058971 0.000063569 0.000146037 12 1 -0.000027292 0.000005991 -0.000077276 13 1 -0.000078558 -0.000030273 -0.000026421 14 6 0.000034618 -0.000039951 -0.000024309 15 1 -0.000008687 0.000020610 0.000038183 16 1 -0.000009152 0.000015182 0.000015784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146037 RMS 0.000048447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085819 RMS 0.000023215 Search for a local minimum. Step number 22 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 18 19 20 21 22 DE= -2.46D-06 DEPred=-1.94D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 2.5227D+00 9.7500D-02 Trust test= 1.27D+00 RLast= 3.25D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00105 0.00274 0.00787 0.01421 0.01702 Eigenvalues --- 0.02883 0.03135 0.04169 0.04356 0.04839 Eigenvalues --- 0.05026 0.05500 0.05630 0.06848 0.07702 Eigenvalues --- 0.07970 0.08674 0.09277 0.09664 0.11450 Eigenvalues --- 0.11839 0.16008 0.16034 0.17857 0.18799 Eigenvalues --- 0.21839 0.28219 0.29217 0.30945 0.31689 Eigenvalues --- 0.32185 0.32687 0.32709 0.32815 0.33117 Eigenvalues --- 0.33626 0.34196 0.35412 0.35843 0.38625 Eigenvalues --- 0.43524 0.62238 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.08088635D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30618 -0.33721 -0.02503 0.06182 -0.00576 Iteration 1 RMS(Cart)= 0.00073583 RMS(Int)= 0.00000368 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09884 -0.00005 -0.00010 -0.00013 -0.00023 2.09861 R2 2.09336 0.00004 0.00026 -0.00005 0.00021 2.09357 R3 2.83626 -0.00004 0.00000 -0.00009 -0.00009 2.83617 R4 2.90468 0.00003 -0.00010 0.00023 0.00013 2.90480 R5 2.05676 0.00004 0.00003 0.00009 0.00012 2.05688 R6 2.52658 -0.00006 0.00005 -0.00016 -0.00011 2.52647 R7 2.05688 0.00002 -0.00005 0.00008 0.00003 2.05691 R8 2.83621 -0.00002 0.00005 -0.00011 -0.00006 2.83615 R9 2.09851 0.00001 -0.00008 0.00003 -0.00005 2.09847 R10 2.09372 -0.00003 0.00004 -0.00009 -0.00005 2.09368 R11 2.90482 -0.00005 -0.00005 0.00007 0.00002 2.90484 R12 2.09166 0.00007 0.00003 0.00020 0.00022 2.09188 R13 2.08804 -0.00009 -0.00024 -0.00007 -0.00032 2.08772 R14 2.89997 0.00003 -0.00003 0.00013 0.00010 2.90007 R15 2.09183 0.00004 0.00003 0.00011 0.00014 2.09197 R16 2.08780 -0.00002 -0.00011 0.00004 -0.00007 2.08773 A1 1.84905 -0.00001 0.00005 -0.00005 0.00000 1.84904 A2 1.89500 0.00001 0.00030 0.00008 0.00038 1.89539 A3 1.91646 0.00002 0.00012 0.00024 0.00036 1.91682 A4 1.92081 0.00001 -0.00010 -0.00016 -0.00026 1.92055 A5 1.91479 0.00001 -0.00015 0.00000 -0.00016 1.91464 A6 1.96410 -0.00004 -0.00021 -0.00010 -0.00030 1.96380 A7 2.00600 -0.00002 -0.00014 -0.00002 -0.00016 2.00585 A8 2.15351 0.00004 0.00012 0.00013 0.00026 2.15377 A9 2.12356 -0.00002 0.00002 -0.00011 -0.00010 2.12346 A10 2.12351 -0.00001 0.00002 -0.00011 -0.00009 2.12342 A11 2.15379 0.00001 -0.00002 0.00009 0.00008 2.15387 A12 2.00577 0.00000 0.00000 0.00001 0.00001 2.00578 A13 1.89502 0.00003 0.00047 0.00006 0.00053 1.89555 A14 1.92069 0.00000 -0.00024 0.00000 -0.00025 1.92044 A15 1.96406 -0.00002 -0.00020 -0.00005 -0.00023 1.96383 A16 1.84883 0.00001 -0.00016 0.00020 0.00004 1.84887 A17 1.91714 -0.00004 -0.00005 -0.00017 -0.00022 1.91693 A18 1.91448 0.00002 0.00017 -0.00002 0.00014 1.91462 A19 1.91225 -0.00002 -0.00028 -0.00008 -0.00036 1.91189 A20 1.92140 -0.00002 0.00025 -0.00018 0.00006 1.92145 A21 1.93520 0.00001 -0.00022 0.00015 -0.00006 1.93514 A22 1.85603 0.00000 0.00021 -0.00017 0.00004 1.85607 A23 1.91297 0.00001 0.00008 0.00004 0.00011 1.91309 A24 1.92434 0.00001 -0.00002 0.00023 0.00020 1.92454 A25 1.93532 -0.00001 0.00005 -0.00015 -0.00009 1.93523 A26 1.91199 0.00001 0.00006 -0.00015 -0.00010 1.91190 A27 1.92123 0.00000 -0.00001 0.00025 0.00023 1.92146 A28 1.91322 -0.00001 -0.00011 -0.00013 -0.00024 1.91298 A29 1.92448 0.00001 0.00003 0.00015 0.00017 1.92465 A30 1.85594 0.00000 -0.00001 0.00004 0.00002 1.85596 D1 1.27961 -0.00001 -0.00167 0.00010 -0.00157 1.27804 D2 -1.84600 -0.00001 -0.00139 -0.00027 -0.00165 -1.84766 D3 -0.73696 -0.00001 -0.00185 0.00021 -0.00164 -0.73860 D4 2.42062 -0.00001 -0.00157 -0.00016 -0.00173 2.41889 D5 -2.87839 0.00000 -0.00144 0.00040 -0.00104 -2.87943 D6 0.27919 0.00000 -0.00115 0.00003 -0.00113 0.27806 D7 1.34118 0.00001 0.00047 0.00012 0.00058 1.34176 D8 -2.82803 0.00000 0.00040 -0.00024 0.00016 -2.82787 D9 -0.79314 0.00000 0.00041 -0.00014 0.00027 -0.79288 D10 -2.91659 0.00001 0.00051 0.00018 0.00070 -2.91589 D11 -0.80261 0.00000 0.00044 -0.00017 0.00027 -0.80234 D12 1.23227 0.00001 0.00045 -0.00007 0.00038 1.23265 D13 -0.77178 0.00001 0.00013 -0.00009 0.00004 -0.77174 D14 1.34220 -0.00001 0.00006 -0.00045 -0.00038 1.34181 D15 -2.90611 0.00000 0.00007 -0.00035 -0.00028 -2.90638 D16 3.13105 0.00002 0.00115 0.00078 0.00193 3.13298 D17 -0.02753 0.00001 0.00134 0.00036 0.00171 -0.02582 D18 0.00649 0.00003 0.00146 0.00038 0.00184 0.00833 D19 3.13109 0.00002 0.00165 -0.00003 0.00162 3.13271 D20 -1.84701 0.00002 -0.00065 -0.00037 -0.00102 -1.84803 D21 2.41993 -0.00001 -0.00060 -0.00064 -0.00123 2.41870 D22 0.27903 -0.00002 -0.00050 -0.00057 -0.00107 0.27796 D23 1.27864 0.00001 -0.00046 -0.00076 -0.00123 1.27741 D24 -0.73761 -0.00001 -0.00041 -0.00103 -0.00144 -0.73905 D25 -2.87851 -0.00003 -0.00032 -0.00097 -0.00128 -2.87979 D26 1.34222 0.00001 -0.00062 0.00043 -0.00019 1.34204 D27 -2.90572 -0.00001 -0.00039 0.00007 -0.00031 -2.90603 D28 -0.77153 0.00000 -0.00039 0.00034 -0.00005 -0.77159 D29 -2.82753 0.00001 -0.00017 0.00035 0.00019 -2.82734 D30 -0.79228 0.00000 0.00006 0.00000 0.00006 -0.79222 D31 1.34190 0.00001 0.00006 0.00026 0.00032 1.34222 D32 -0.80216 0.00001 -0.00029 0.00048 0.00020 -0.80197 D33 1.23308 -0.00001 -0.00006 0.00013 0.00007 1.23315 D34 -2.91592 0.00000 -0.00006 0.00039 0.00033 -2.91559 D35 1.03451 0.00001 0.00067 -0.00004 0.00064 1.03515 D36 -1.07874 0.00001 0.00064 0.00033 0.00098 -1.07776 D37 -3.11624 0.00001 0.00071 0.00028 0.00099 -3.11525 D38 -1.07882 0.00002 0.00111 -0.00006 0.00105 -1.07777 D39 3.09111 0.00002 0.00109 0.00031 0.00139 3.09250 D40 1.05361 0.00002 0.00115 0.00026 0.00141 1.05501 D41 -3.11621 0.00000 0.00082 -0.00001 0.00082 -3.11539 D42 1.05373 0.00000 0.00080 0.00036 0.00115 1.05488 D43 -0.98378 0.00000 0.00086 0.00030 0.00117 -0.98261 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003715 0.001800 NO RMS Displacement 0.000736 0.001200 YES Predicted change in Energy=-2.475266D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070271 -1.537828 0.016160 2 1 0 -0.008696 -2.063339 -0.960229 3 1 0 -0.154250 -2.331756 0.784279 4 6 0 -1.304019 -0.683237 0.022808 5 1 0 -2.240353 -1.230101 0.117413 6 6 0 -1.277776 0.648143 -0.096259 7 1 0 -2.191303 1.239951 -0.095749 8 6 0 -0.009964 1.442074 -0.217900 9 1 0 0.176375 1.961919 0.745512 10 1 0 -0.133623 2.240907 -0.975576 11 6 0 1.200363 0.566642 -0.580726 12 1 0 1.164717 0.313540 -1.657791 13 1 0 2.137261 1.130941 -0.424794 14 6 0 1.211650 -0.722825 0.251318 15 1 0 1.298402 -0.470840 1.325782 16 1 0 2.099371 -1.331440 0.002166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110536 0.000000 3 H 1.107871 1.771029 0.000000 4 C 1.500835 2.132816 2.149283 0.000000 5 H 2.194130 2.614553 2.451566 1.088454 0.000000 6 C 2.499836 3.115950 3.304157 1.336951 2.121322 7 H 3.496764 4.052508 4.204892 2.121316 2.479718 8 C 2.989689 3.583151 3.907297 2.499893 3.496797 9 H 3.583437 4.375671 4.306559 3.116202 4.052662 10 H 3.907223 4.306085 4.899669 3.304121 4.204858 11 C 2.529739 2.919357 3.478351 2.863281 3.943882 12 H 2.784757 2.740993 3.834184 3.148433 4.138680 13 H 3.491413 3.885260 4.324713 3.915864 5.003199 14 C 1.537157 2.180383 2.176784 2.526336 3.491645 15 H 2.174129 3.077402 2.422072 2.918124 3.815680 16 H 2.179481 2.430191 2.586725 3.464629 4.342437 6 7 8 9 10 6 C 0.000000 7 H 1.088471 0.000000 8 C 1.500823 2.194087 0.000000 9 H 2.132871 2.614356 1.110461 0.000000 10 H 2.149228 2.451542 1.107926 1.770897 0.000000 11 C 2.526366 3.491697 1.537177 2.180426 2.176829 12 H 2.918239 3.815899 2.174109 3.077310 2.421951 13 H 3.464608 4.342421 2.179491 2.430064 2.586948 14 C 2.863146 3.943734 2.529682 2.919567 3.478324 15 H 3.148177 4.138309 2.784603 2.741162 3.834125 16 H 3.915809 5.003152 3.491433 3.885446 4.324801 11 12 13 14 15 11 C 0.000000 12 H 1.106977 0.000000 13 H 1.104774 1.770386 0.000000 14 C 1.534650 2.172775 2.179525 0.000000 15 H 2.172730 3.087852 2.516724 1.107021 0.000000 16 H 2.179609 2.516941 2.499410 1.104779 1.770351 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 -1.490483 0.053833 -0.114423 2 1 0 -1.857999 -0.070454 -1.154988 3 1 0 -2.394668 0.157480 0.517309 4 6 0 -0.667455 1.306894 -0.043943 5 1 0 -1.237618 2.233147 -0.085203 6 6 0 0.666604 1.307259 0.043941 7 1 0 1.236217 2.233856 0.085497 8 6 0 1.490439 0.054738 0.114368 9 1 0 1.858418 -0.069292 1.154719 10 1 0 2.394461 0.159049 -0.517583 11 6 0 0.701387 -1.193662 -0.312021 12 1 0 0.616920 -1.219353 -1.415471 13 1 0 1.250133 -2.107240 -0.020852 14 6 0 -0.700642 -1.194013 0.312053 15 1 0 -0.616041 -1.219508 1.415542 16 1 0 -1.248923 -2.107972 0.021183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110108 4.5414396 2.5447065 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 146.4412277430 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: "H:\TSLAB\exercise\1\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 -0.000060 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.618506649636E-02 A.U. after 8 cycles NFock= 7 Conv=0.66D-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 0.000004753 -0.000014487 -0.000028650 2 1 0.000005676 0.000003564 0.000020772 3 1 0.000002706 0.000001241 -0.000000605 4 6 0.000028111 0.000005314 0.000015007 5 1 -0.000022846 -0.000011875 -0.000005727 6 6 0.000007777 0.000002062 0.000009233 7 1 -0.000019526 0.000008440 -0.000001756 8 6 0.000006770 0.000025302 -0.000039827 9 1 0.000007134 -0.000004930 0.000011964 10 1 0.000009643 -0.000016434 0.000007297 11 6 -0.000002226 0.000005728 0.000059081 12 1 -0.000001437 -0.000006773 -0.000025316 13 1 -0.000015151 -0.000005493 -0.000009610 14 6 0.000009577 -0.000003690 -0.000025413 15 1 -0.000003765 -0.000000269 0.000011933 16 1 -0.000017195 0.000012300 0.000001617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059081 RMS 0.000016277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026227 RMS 0.000007973 Search for a local minimum. Step number 23 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 18 19 20 21 22 23 DE= -3.12D-07 DEPred=-2.48D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 7.01D-03 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00105 0.00270 0.00721 0.01440 0.01697 Eigenvalues --- 0.02886 0.03161 0.04170 0.04378 0.04843 Eigenvalues --- 0.05026 0.05474 0.05634 0.06845 0.07594 Eigenvalues --- 0.07988 0.08667 0.09411 0.09689 0.11425 Eigenvalues --- 0.11869 0.16003 0.16046 0.17856 0.18418 Eigenvalues --- 0.21652 0.28376 0.29620 0.30390 0.31816 Eigenvalues --- 0.32191 0.32267 0.32725 0.32863 0.33082 Eigenvalues --- 0.33143 0.34166 0.35424 0.35851 0.38083 Eigenvalues --- 0.43550 0.62794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.13717552D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04682 -0.02131 -0.05023 0.01900 0.00572 Iteration 1 RMS(Cart)= 0.00016273 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09861 -0.00002 -0.00003 -0.00005 -0.00008 2.09853 R2 2.09357 0.00000 0.00003 -0.00002 0.00001 2.09359 R3 2.83617 0.00001 -0.00002 0.00004 0.00002 2.83619 R4 2.90480 -0.00001 -0.00003 -0.00001 -0.00003 2.90477 R5 2.05688 0.00003 0.00002 0.00006 0.00008 2.05696 R6 2.52647 0.00002 -0.00002 0.00005 0.00003 2.52650 R7 2.05691 0.00002 0.00000 0.00006 0.00006 2.05697 R8 2.83615 0.00001 0.00001 0.00001 0.00002 2.83617 R9 2.09847 0.00001 0.00001 0.00002 0.00003 2.09850 R10 2.09368 -0.00002 -0.00003 -0.00004 -0.00007 2.09361 R11 2.90484 -0.00002 -0.00001 -0.00002 -0.00003 2.90481 R12 2.09188 0.00003 0.00005 0.00005 0.00010 2.09198 R13 2.08772 -0.00002 -0.00006 -0.00001 -0.00008 2.08764 R14 2.90007 -0.00001 0.00001 -0.00007 -0.00006 2.90001 R15 2.09197 0.00001 0.00002 0.00002 0.00004 2.09201 R16 2.08773 -0.00002 -0.00003 -0.00004 -0.00007 2.08766 A1 1.84904 0.00000 0.00001 -0.00003 -0.00003 1.84902 A2 1.89539 0.00001 0.00005 0.00009 0.00013 1.89552 A3 1.91682 0.00000 0.00003 -0.00002 0.00002 1.91683 A4 1.92055 0.00000 -0.00001 -0.00001 -0.00002 1.92053 A5 1.91464 0.00000 -0.00003 -0.00002 -0.00005 1.91459 A6 1.96380 -0.00001 -0.00005 -0.00001 -0.00005 1.96375 A7 2.00585 0.00000 -0.00003 0.00001 -0.00002 2.00582 A8 2.15377 0.00000 0.00005 0.00001 0.00006 2.15383 A9 2.12346 0.00000 -0.00002 -0.00002 -0.00004 2.12342 A10 2.12342 0.00000 0.00000 -0.00001 -0.00001 2.12341 A11 2.15387 -0.00001 -0.00002 0.00000 -0.00002 2.15385 A12 2.00578 0.00001 0.00003 0.00001 0.00004 2.00581 A13 1.89555 0.00000 0.00005 -0.00003 0.00002 1.89557 A14 1.92044 0.00001 0.00002 0.00004 0.00007 1.92050 A15 1.96383 0.00000 -0.00010 0.00000 -0.00009 1.96374 A16 1.84887 0.00000 0.00001 0.00008 0.00009 1.84896 A17 1.91693 -0.00001 -0.00004 -0.00003 -0.00007 1.91686 A18 1.91462 0.00000 0.00006 -0.00007 -0.00001 1.91461 A19 1.91189 0.00000 -0.00003 -0.00002 -0.00005 1.91183 A20 1.92145 -0.00001 0.00002 0.00000 0.00002 1.92147 A21 1.93514 0.00001 -0.00007 0.00011 0.00004 1.93518 A22 1.85607 0.00000 0.00001 -0.00005 -0.00004 1.85604 A23 1.91309 -0.00001 0.00003 -0.00008 -0.00006 1.91303 A24 1.92454 0.00000 0.00004 0.00004 0.00008 1.92462 A25 1.93523 0.00001 -0.00003 0.00002 0.00000 1.93522 A26 1.91190 0.00000 0.00000 -0.00004 -0.00004 1.91185 A27 1.92146 0.00000 0.00002 -0.00001 0.00001 1.92147 A28 1.91298 0.00000 -0.00002 0.00004 0.00002 1.91300 A29 1.92465 0.00000 0.00003 -0.00004 -0.00001 1.92464 A30 1.85596 0.00000 0.00000 0.00002 0.00003 1.85599 D1 1.27804 0.00000 -0.00035 -0.00010 -0.00045 1.27759 D2 -1.84766 0.00000 -0.00024 -0.00005 -0.00028 -1.84794 D3 -0.73860 0.00000 -0.00038 -0.00010 -0.00048 -0.73908 D4 2.41889 0.00000 -0.00026 -0.00005 -0.00032 2.41857 D5 -2.87943 0.00000 -0.00031 -0.00006 -0.00037 -2.87980 D6 0.27806 0.00000 -0.00019 -0.00002 -0.00021 0.27785 D7 1.34176 0.00000 0.00009 0.00014 0.00024 1.34200 D8 -2.82787 0.00000 0.00005 0.00019 0.00024 -2.82763 D9 -0.79288 0.00000 0.00006 0.00019 0.00025 -0.79263 D10 -2.91589 0.00000 0.00010 0.00008 0.00019 -2.91571 D11 -0.80234 0.00000 0.00006 0.00013 0.00019 -0.80215 D12 1.23265 0.00000 0.00007 0.00013 0.00020 1.23285 D13 -0.77174 0.00000 0.00004 0.00005 0.00009 -0.77165 D14 1.34181 0.00000 0.00000 0.00010 0.00009 1.34190 D15 -2.90638 0.00000 0.00001 0.00010 0.00010 -2.90628 D16 3.13298 -0.00001 0.00003 -0.00003 0.00000 3.13299 D17 -0.02582 0.00000 0.00009 0.00008 0.00016 -0.02566 D18 0.00833 0.00000 0.00016 0.00002 0.00018 0.00851 D19 3.13271 0.00000 0.00021 0.00013 0.00034 3.13305 D20 -1.84803 0.00000 0.00025 -0.00013 0.00012 -1.84791 D21 2.41870 -0.00001 0.00020 -0.00023 -0.00004 2.41866 D22 0.27796 -0.00001 0.00017 -0.00018 -0.00001 0.27795 D23 1.27741 0.00001 0.00029 -0.00002 0.00027 1.27768 D24 -0.73905 0.00000 0.00024 -0.00013 0.00011 -0.73894 D25 -2.87979 0.00000 0.00022 -0.00007 0.00014 -2.87965 D26 1.34204 0.00000 -0.00033 0.00012 -0.00021 1.34183 D27 -2.90603 0.00000 -0.00032 0.00005 -0.00027 -2.90630 D28 -0.77159 0.00000 -0.00030 0.00017 -0.00013 -0.77172 D29 -2.82734 0.00000 -0.00036 0.00007 -0.00029 -2.82763 D30 -0.79222 0.00000 -0.00035 0.00000 -0.00035 -0.79258 D31 1.34222 0.00000 -0.00033 0.00011 -0.00021 1.34201 D32 -0.80197 0.00000 -0.00034 0.00011 -0.00023 -0.80220 D33 1.23315 0.00000 -0.00033 0.00004 -0.00029 1.23286 D34 -2.91559 0.00000 -0.00031 0.00016 -0.00015 -2.91574 D35 1.03515 0.00000 0.00023 -0.00010 0.00013 1.03528 D36 -1.07776 0.00000 0.00027 -0.00010 0.00017 -1.07759 D37 -3.11525 0.00000 0.00026 -0.00013 0.00013 -3.11512 D38 -1.07777 0.00000 0.00030 -0.00009 0.00021 -1.07756 D39 3.09250 0.00000 0.00033 -0.00009 0.00025 3.09275 D40 1.05501 0.00000 0.00032 -0.00012 0.00021 1.05522 D41 -3.11539 0.00000 0.00024 -0.00001 0.00024 -3.11515 D42 1.05488 0.00000 0.00028 0.00000 0.00028 1.05516 D43 -0.98261 0.00000 0.00027 -0.00003 0.00024 -0.98237 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000800 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-1.720028D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1079 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5008 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5372 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0885 -DE/DX = 0.0 ! ! R6 R(4,6) 1.337 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5008 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1105 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1079 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5372 -DE/DX = 0.0 ! ! R12 R(11,12) 1.107 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1048 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5347 -DE/DX = 0.0 ! ! R15 R(14,15) 1.107 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1048 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9425 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5977 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.8255 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0396 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.7006 -DE/DX = 0.0 ! ! A6 A(4,1,14) 112.5175 -DE/DX = 0.0 ! ! A7 A(1,4,5) 114.9265 -DE/DX = 0.0 ! ! A8 A(1,4,6) 123.4019 -DE/DX = 0.0 ! ! A9 A(5,4,6) 121.6652 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.6632 -DE/DX = 0.0 ! ! A11 A(4,6,8) 123.4076 -DE/DX = 0.0 ! ! A12 A(7,6,8) 114.9226 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.607 -DE/DX = 0.0 ! ! A14 A(6,8,10) 110.0328 -DE/DX = 0.0 ! ! A15 A(6,8,11) 112.519 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.9326 -DE/DX = 0.0 ! ! A17 A(9,8,11) 109.8318 -DE/DX = 0.0 ! ! A18 A(10,8,11) 109.6995 -DE/DX = 0.0 ! ! A19 A(8,11,12) 109.5431 -DE/DX = 0.0 ! ! A20 A(8,11,13) 110.0912 -DE/DX = 0.0 ! ! A21 A(8,11,14) 110.8755 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3453 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6117 -DE/DX = 0.0 ! ! A24 A(13,11,14) 110.2682 -DE/DX = 0.0 ! ! A25 A(1,14,11) 110.8804 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.5435 -DE/DX = 0.0 ! ! A27 A(1,14,16) 110.0916 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6057 -DE/DX = 0.0 ! ! A29 A(11,14,16) 110.2745 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.3389 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 73.2262 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -105.863 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -42.3187 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 138.5921 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -164.9791 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 15.9316 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 76.8774 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -162.0249 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -45.4286 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -167.0683 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -45.9707 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 70.6256 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) -44.2174 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 76.8802 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -166.5234 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 179.5068 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -1.4793 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.4772 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 179.4911 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -105.8843 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 138.581 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) 15.9257 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 73.1902 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -42.3445 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -164.9997 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) 76.8932 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) -166.5032 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -44.2086 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -161.9947 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -45.391 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 76.9036 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -45.9494 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 70.6543 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -167.0511 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 59.3096 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -61.7513 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -178.4909 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) -61.7516 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 177.1874 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 60.4479 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -178.4989 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 60.4402 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -56.2994 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070271 -1.537828 0.016160 2 1 0 -0.008696 -2.063339 -0.960229 3 1 0 -0.154250 -2.331756 0.784279 4 6 0 -1.304019 -0.683237 0.022808 5 1 0 -2.240353 -1.230101 0.117413 6 6 0 -1.277776 0.648143 -0.096259 7 1 0 -2.191303 1.239951 -0.095749 8 6 0 -0.009964 1.442074 -0.217900 9 1 0 0.176375 1.961919 0.745512 10 1 0 -0.133623 2.240907 -0.975576 11 6 0 1.200363 0.566642 -0.580726 12 1 0 1.164717 0.313540 -1.657791 13 1 0 2.137261 1.130941 -0.424794 14 6 0 1.211650 -0.722825 0.251318 15 1 0 1.298402 -0.470840 1.325782 16 1 0 2.099371 -1.331440 0.002166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110536 0.000000 3 H 1.107871 1.771029 0.000000 4 C 1.500835 2.132816 2.149283 0.000000 5 H 2.194130 2.614553 2.451566 1.088454 0.000000 6 C 2.499836 3.115950 3.304157 1.336951 2.121322 7 H 3.496764 4.052508 4.204892 2.121316 2.479718 8 C 2.989689 3.583151 3.907297 2.499893 3.496797 9 H 3.583437 4.375671 4.306559 3.116202 4.052662 10 H 3.907223 4.306085 4.899669 3.304121 4.204858 11 C 2.529739 2.919357 3.478351 2.863281 3.943882 12 H 2.784757 2.740993 3.834184 3.148433 4.138680 13 H 3.491413 3.885260 4.324713 3.915864 5.003199 14 C 1.537157 2.180383 2.176784 2.526336 3.491645 15 H 2.174129 3.077402 2.422072 2.918124 3.815680 16 H 2.179481 2.430191 2.586725 3.464629 4.342437 6 7 8 9 10 6 C 0.000000 7 H 1.088471 0.000000 8 C 1.500823 2.194087 0.000000 9 H 2.132871 2.614356 1.110461 0.000000 10 H 2.149228 2.451542 1.107926 1.770897 0.000000 11 C 2.526366 3.491697 1.537177 2.180426 2.176829 12 H 2.918239 3.815899 2.174109 3.077310 2.421951 13 H 3.464608 4.342421 2.179491 2.430064 2.586948 14 C 2.863146 3.943734 2.529682 2.919567 3.478324 15 H 3.148177 4.138309 2.784603 2.741162 3.834125 16 H 3.915809 5.003152 3.491433 3.885446 4.324801 11 12 13 14 15 11 C 0.000000 12 H 1.106977 0.000000 13 H 1.104774 1.770386 0.000000 14 C 1.534650 2.172775 2.179525 0.000000 15 H 2.172730 3.087852 2.516724 1.107021 0.000000 16 H 2.179609 2.516941 2.499410 1.104779 1.770351 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 -1.490483 0.053833 -0.114423 2 1 0 -1.857999 -0.070454 -1.154988 3 1 0 -2.394668 0.157480 0.517309 4 6 0 -0.667455 1.306894 -0.043943 5 1 0 -1.237618 2.233147 -0.085203 6 6 0 0.666604 1.307259 0.043941 7 1 0 1.236217 2.233856 0.085497 8 6 0 1.490439 0.054738 0.114368 9 1 0 1.858418 -0.069292 1.154719 10 1 0 2.394461 0.159049 -0.517583 11 6 0 0.701387 -1.193662 -0.312021 12 1 0 0.616920 -1.219353 -1.415471 13 1 0 1.250133 -2.107240 -0.020852 14 6 0 -0.700642 -1.194013 0.312053 15 1 0 -0.616041 -1.219508 1.415542 16 1 0 -1.248923 -2.107972 0.021183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110108 4.5414396 2.5447065 ********************************************************************** 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 -- -1.07418 -0.94992 -0.94374 -0.78955 -0.76557 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55265 -0.52876 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15376 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21339 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23396 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07418 -0.94992 -0.94374 -0.78955 -0.76557 1 1 C 1S 0.35175 0.47039 0.01411 0.37328 -0.06240 2 1PX 0.09828 -0.01245 0.01787 -0.14532 0.01433 3 1PY -0.01014 0.00220 0.18626 0.02893 -0.26156 4 1PZ 0.01705 0.01384 -0.01431 -0.02718 0.08790 5 2 H 1S 0.13932 0.20669 -0.00160 0.20593 -0.06222 6 3 H 1S 0.12827 0.22265 0.00394 0.22803 -0.01981 7 4 C 1S 0.33881 0.20529 0.45355 -0.18045 -0.25642 8 1PX 0.06334 -0.16356 0.13825 -0.22754 0.18877 9 1PY -0.09559 -0.08125 0.05791 -0.17478 -0.01217 10 1PZ 0.00419 -0.00984 0.00670 -0.01885 0.04219 11 5 H 1S 0.10641 0.10347 0.19800 -0.09729 -0.18343 12 6 C 1S 0.33882 -0.20487 0.45373 -0.18035 0.25647 13 1PX -0.06327 -0.16376 -0.13813 0.22772 0.18867 14 1PY -0.09562 0.08120 0.05776 -0.17463 0.01235 15 1PZ -0.00419 -0.00985 -0.00667 0.01883 0.04219 16 7 H 1S 0.10641 -0.10330 0.19810 -0.09722 0.18346 17 8 C 1S 0.35176 -0.47038 0.01454 0.37328 0.06224 18 1PX -0.09826 -0.01249 -0.01797 0.14533 0.01410 19 1PY -0.01020 -0.00205 0.18626 0.02914 0.26156 20 1PZ -0.01705 0.01385 0.01430 0.02721 0.08788 21 9 H 1S 0.13933 -0.20672 -0.00141 0.20599 0.06212 22 10 H 1S 0.12827 -0.22265 0.00416 0.22802 0.01972 23 11 C 1S 0.37247 -0.22658 -0.36340 -0.20716 -0.36618 24 1PX -0.04602 -0.15023 0.06399 0.15549 -0.16486 25 1PY 0.07605 -0.07422 0.06415 0.15988 0.05104 26 1PZ 0.04219 -0.00837 -0.02667 0.00498 0.11791 27 12 H 1S 0.15402 -0.08954 -0.15304 -0.10284 -0.22760 28 13 H 1S 0.13757 -0.11157 -0.18047 -0.12506 -0.22120 29 14 C 1S 0.37248 0.22627 -0.36359 -0.20699 0.36627 30 1PX 0.04598 -0.15034 -0.06390 -0.15567 -0.16476 31 1PY 0.07607 0.07419 0.06405 0.15977 -0.05120 32 1PZ -0.04219 -0.00835 0.02667 -0.00497 0.11791 33 15 H 1S 0.15402 0.08940 -0.15311 -0.10275 0.22763 34 16 H 1S 0.13756 0.11142 -0.18056 -0.12495 0.22129 6 7 8 9 10 O O O O O Eigenvalues -- -0.64368 -0.61394 -0.55265 -0.52876 -0.50813 1 1 C 1S -0.16411 0.00412 -0.11730 -0.00857 -0.02501 2 1PX 0.11763 -0.31395 0.20615 -0.04376 0.11079 3 1PY 0.16420 -0.00035 -0.06488 -0.06026 0.30173 4 1PZ 0.19082 -0.01226 -0.25312 0.44372 0.10581 5 2 H 1S -0.22963 0.08179 0.06687 -0.28343 -0.13597 6 3 H 1S -0.05866 0.16972 -0.28156 0.20102 -0.01252 7 4 C 1S 0.25452 0.01567 0.14195 -0.00070 0.00381 8 1PX -0.17421 -0.18392 -0.06968 0.06672 -0.46461 9 1PY 0.10004 0.36172 0.11032 0.01720 -0.04210 10 1PZ 0.06532 -0.01098 -0.15673 0.08707 -0.01309 11 5 H 1S 0.23665 0.27340 0.17104 -0.01764 0.16174 12 6 C 1S -0.25451 0.01577 -0.14195 -0.00067 0.00382 13 1PX -0.17406 0.18378 -0.06961 -0.06672 0.46463 14 1PY -0.09999 0.36189 -0.11026 0.01710 -0.04193 15 1PZ 0.06530 0.01104 -0.15678 -0.08698 0.01313 16 7 H 1S -0.23651 0.27352 -0.17101 -0.01767 0.16167 17 8 C 1S 0.16412 0.00401 0.11727 -0.00855 -0.02499 18 1PX 0.11790 0.31387 0.20612 0.04358 -0.11116 19 1PY -0.16412 -0.00005 0.06497 -0.06024 0.30168 20 1PZ 0.19083 0.01224 -0.25323 -0.44359 -0.10586 21 9 H 1S 0.22969 0.08177 -0.06686 -0.28335 -0.13605 22 10 H 1S 0.05871 0.16961 0.28161 0.20090 -0.01255 23 11 C 1S -0.13325 0.01389 -0.12671 0.00855 0.04561 24 1PX 0.06075 0.12896 -0.14903 0.20584 -0.30957 25 1PY 0.05470 -0.26604 0.16441 0.14208 0.02818 26 1PZ 0.29150 -0.03632 -0.23907 -0.26221 -0.05544 27 12 H 1S -0.25369 0.03063 0.11175 0.17188 0.07831 28 13 H 1S -0.02311 0.19008 -0.25648 -0.05760 -0.11953 29 14 C 1S 0.13325 0.01381 0.12674 0.00851 0.04560 30 1PX 0.06073 -0.12885 -0.14898 -0.20591 0.30957 31 1PY -0.05475 -0.26607 -0.16451 0.14195 0.02830 32 1PZ 0.29150 0.03619 -0.23895 0.26221 0.05546 33 15 H 1S 0.25369 0.03047 -0.11169 0.17185 0.07835 34 16 H 1S 0.02322 0.19007 0.25646 -0.05756 -0.11950 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41843 -0.41194 1 1 C 1S 0.01581 -0.01643 0.09650 -0.01739 -0.03025 2 1PX 0.04428 0.01560 0.45971 0.16597 -0.29147 3 1PY -0.32311 -0.09571 -0.00622 -0.00858 0.07684 4 1PZ -0.03151 0.35511 0.04805 -0.24077 -0.11460 5 2 H 1S 0.04726 -0.25454 -0.09868 0.14023 0.15114 6 3 H 1S -0.05378 0.12889 -0.21933 -0.23882 0.13768 7 4 C 1S -0.07101 0.03482 0.04217 0.00506 -0.02504 8 1PX -0.04388 -0.03533 -0.00531 -0.11811 0.23178 9 1PY 0.33651 0.07346 -0.28148 -0.00762 0.03068 10 1PZ -0.00820 0.26870 0.01354 -0.06571 -0.00285 11 5 H 1S 0.19571 0.07640 -0.16563 0.05344 -0.10169 12 6 C 1S -0.07104 -0.03472 -0.04218 0.00509 -0.02504 13 1PX 0.04365 -0.03535 -0.00535 0.11811 -0.23181 14 1PY 0.33645 -0.07402 0.28146 -0.00747 0.03083 15 1PZ 0.00864 0.26870 0.01355 0.06576 0.00275 16 7 H 1S 0.19563 -0.07668 0.16567 0.05353 -0.10148 17 8 C 1S 0.01582 0.01640 -0.09654 -0.01737 -0.03026 18 1PX -0.04404 0.01554 0.45969 -0.16605 0.29137 19 1PY -0.32301 0.09617 0.00663 -0.00888 0.07667 20 1PZ 0.03198 0.35520 0.04789 0.24075 0.11462 21 9 H 1S 0.04757 0.25453 0.09865 0.14014 0.15124 22 10 H 1S -0.05396 -0.12896 0.21932 -0.23889 0.13755 23 11 C 1S 0.06608 0.01044 -0.04028 -0.03224 -0.00499 24 1PX -0.09593 -0.15575 -0.00817 0.27622 -0.36254 25 1PY 0.39099 -0.03193 -0.28864 0.04215 -0.00616 26 1PZ 0.08560 -0.31737 -0.03432 -0.39011 -0.24449 27 12 H 1S -0.02919 0.24706 0.01043 0.29086 0.23036 28 13 H 1S -0.23256 -0.09834 0.15565 -0.01663 -0.20834 29 14 C 1S 0.06607 -0.01051 0.04030 -0.03226 -0.00500 30 1PX 0.09551 -0.15582 -0.00832 -0.27618 0.36258 31 1PY 0.39110 0.03132 0.28867 0.04181 -0.00626 32 1PZ -0.08605 -0.31725 -0.03412 0.39017 0.24447 33 15 H 1S -0.02948 -0.24701 -0.01024 0.29089 0.23037 34 16 H 1S -0.23247 0.09858 -0.15573 -0.01646 -0.20810 16 17 18 19 20 O O V V V Eigenvalues -- -0.40130 -0.34560 0.05574 0.15171 0.15376 1 1 C 1S -0.00212 -0.00037 0.00801 -0.01860 0.11413 2 1PX -0.00712 0.01548 0.00964 -0.01679 0.23301 3 1PY -0.38138 -0.00592 -0.01534 0.47145 -0.17694 4 1PZ -0.03462 -0.21403 -0.01015 -0.06416 0.06434 5 2 H 1S 0.06525 0.18924 0.11216 0.00756 0.03368 6 3 H 1S -0.04338 -0.13315 -0.08197 -0.01064 0.13892 7 4 C 1S -0.00563 0.00020 0.00085 -0.09780 -0.01317 8 1PX 0.02668 -0.03984 -0.04908 0.10127 0.11259 9 1PY 0.33269 0.00745 -0.00026 0.27051 0.02581 10 1PZ -0.03180 0.62641 0.68991 0.03736 -0.00048 11 5 H 1S 0.24163 0.00382 0.00204 -0.15874 0.07889 12 6 C 1S 0.00560 -0.00025 0.00092 -0.09779 0.01340 13 1PX 0.02668 -0.03995 0.04914 -0.10120 0.11283 14 1PY -0.33264 -0.00757 -0.00013 0.27043 -0.02632 15 1PZ -0.03184 0.62640 -0.68990 -0.03732 -0.00037 16 7 H 1S -0.24171 -0.00384 0.00200 -0.15890 -0.07860 17 8 C 1S 0.00208 0.00037 0.00798 -0.01883 -0.11418 18 1PX -0.00717 0.01555 -0.00960 0.01691 0.23300 19 1PY 0.38143 0.00594 -0.01537 0.47183 0.17627 20 1PZ -0.03439 -0.21403 0.01015 0.06431 0.06421 21 9 H 1S -0.06503 -0.18920 0.11215 0.00748 -0.03372 22 10 H 1S 0.04342 0.13324 -0.08201 -0.01085 -0.13893 23 11 C 1S -0.01655 0.00367 -0.02055 0.11113 -0.05673 24 1PX -0.00503 0.04030 -0.01798 0.13151 0.54870 25 1PY -0.33762 0.03787 -0.03032 0.30849 0.19247 26 1PZ 0.04173 0.04005 -0.01117 0.08384 -0.09617 27 12 H 1S -0.03844 -0.04045 0.00443 0.00869 -0.00178 28 13 H 1S 0.24239 -0.00105 -0.00176 0.14606 -0.08013 29 14 C 1S 0.01652 -0.00370 -0.02057 0.11117 0.05660 30 1PX -0.00506 0.04038 0.01803 -0.13077 0.54899 31 1PY 0.33762 -0.03790 -0.03034 0.30800 -0.19264 32 1PZ 0.04210 0.04007 0.01118 -0.08397 -0.09608 33 15 H 1S 0.03880 0.04046 0.00443 0.00864 0.00178 34 16 H 1S -0.24258 0.00105 -0.00175 0.14621 0.07984 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18256 0.20904 0.21339 1 1 C 1S -0.01156 0.25475 0.14190 -0.01939 -0.01426 2 1PX 0.04320 0.40713 0.26177 -0.17416 -0.15945 3 1PY 0.43494 0.04399 0.12540 0.04986 0.01449 4 1PZ -0.08177 0.14276 0.14933 0.26723 0.38601 5 2 H 1S -0.00860 0.10266 0.16314 0.22837 0.33478 6 3 H 1S 0.07346 0.06486 -0.00764 -0.28974 -0.34340 7 4 C 1S -0.17032 -0.16449 -0.10547 -0.05475 0.03608 8 1PX 0.17943 0.12865 0.29048 -0.17632 -0.01806 9 1PY 0.22486 0.28742 0.15663 0.03078 -0.01949 10 1PZ 0.02117 -0.02396 0.00925 -0.03852 -0.08700 11 5 H 1S 0.05037 -0.05801 0.13517 -0.07787 -0.02237 12 6 C 1S 0.17026 -0.16448 0.10562 0.05469 0.03615 13 1PX 0.17951 -0.12859 0.29069 -0.17632 0.01745 14 1PY -0.22464 0.28727 -0.15676 -0.03096 -0.01961 15 1PZ 0.02118 0.02397 0.00931 -0.03875 0.08693 16 7 H 1S -0.05041 -0.05810 -0.13508 0.07800 -0.02200 17 8 C 1S 0.01163 0.25465 -0.14215 0.01921 -0.01400 18 1PX 0.04341 -0.40694 0.26223 -0.17442 0.15908 19 1PY -0.43480 0.04376 -0.12533 -0.05004 0.01455 20 1PZ -0.08182 -0.14242 0.14930 0.26812 -0.38565 21 9 H 1S 0.00861 0.10239 -0.16310 -0.22896 0.33430 22 10 H 1S -0.07348 0.06489 0.00757 0.29065 -0.34313 23 11 C 1S -0.20442 -0.12850 0.19098 -0.10842 0.02803 24 1PX 0.07810 -0.12093 -0.18686 0.21442 -0.07780 25 1PY -0.25418 -0.23920 0.08566 -0.21039 0.07299 26 1PZ -0.23632 -0.11049 0.29491 0.10284 -0.15175 27 12 H 1S -0.11198 -0.03981 0.18297 0.22321 -0.18696 28 13 H 1S -0.03365 -0.01099 -0.09413 -0.23189 0.12291 29 14 C 1S 0.20442 -0.12867 -0.19089 0.10840 0.02835 30 1PX 0.07793 0.12111 -0.18683 0.21415 0.07825 31 1PY 0.25417 -0.23927 -0.08553 0.21050 0.07361 32 1PZ -0.23637 0.11077 0.29493 0.10255 0.15201 33 15 H 1S 0.11199 -0.04001 -0.18304 -0.22293 -0.18754 34 16 H 1S 0.03366 -0.01087 0.09418 0.23173 0.12342 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22411 0.22837 0.23396 0.23762 1 1 C 1S -0.12636 0.04580 0.28346 -0.06893 0.03483 2 1PX 0.11457 -0.02575 -0.01736 0.02625 -0.19945 3 1PY -0.02099 0.04427 0.01990 0.15815 -0.03647 4 1PZ -0.08096 0.31907 -0.08079 0.14700 0.01535 5 2 H 1S 0.03801 0.25096 -0.25770 0.18230 -0.06367 6 3 H 1S 0.21512 -0.23376 -0.16128 -0.03255 -0.16160 7 4 C 1S -0.14885 -0.04733 -0.43905 -0.23779 0.07806 8 1PX 0.10277 0.01369 -0.26852 0.19582 0.32233 9 1PY -0.15982 0.02592 -0.01138 -0.16073 -0.32271 10 1PZ 0.02444 -0.02543 -0.01025 -0.01100 0.01667 11 5 H 1S 0.28695 0.02374 0.20984 0.36647 0.32579 12 6 C 1S -0.14885 0.04732 0.43911 -0.23753 -0.07848 13 1PX -0.10268 0.01371 -0.26848 -0.19638 0.32178 14 1PY -0.15991 -0.02605 0.01133 -0.16137 0.32260 15 1PZ -0.02447 -0.02537 -0.01018 0.01092 0.01679 16 7 H 1S 0.28697 -0.02362 -0.20997 0.36696 -0.32514 17 8 C 1S -0.12641 -0.04615 -0.28332 -0.06895 -0.03479 18 1PX -0.11448 -0.02571 -0.01733 -0.02604 -0.19935 19 1PY -0.02103 -0.04427 -0.01995 0.15812 0.03658 20 1PZ 0.08074 0.31877 -0.08082 -0.14718 0.01501 21 9 H 1S 0.03828 -0.25046 0.25766 0.18239 0.06397 22 10 H 1S 0.21494 0.23385 0.16112 -0.03286 0.16126 23 11 C 1S -0.12875 0.01819 0.05144 0.03226 0.14562 24 1PX -0.14956 -0.07361 0.01639 0.13686 0.04006 25 1PY 0.21202 0.23750 0.08458 -0.07570 -0.14669 26 1PZ -0.18872 -0.25269 0.02686 0.23817 -0.06360 27 12 H 1S -0.12406 -0.26820 -0.01039 0.19529 -0.14829 28 13 H 1S 0.37436 0.27165 0.00191 -0.19451 -0.19192 29 14 C 1S -0.12876 -0.01827 -0.05143 0.03231 -0.14556 30 1PX 0.14945 -0.07350 0.01650 -0.13688 0.03984 31 1PY 0.21212 -0.23746 -0.08459 -0.07590 0.14663 32 1PZ 0.18866 -0.25275 0.02700 -0.23793 -0.06386 33 15 H 1S -0.12403 0.26830 0.01026 0.19506 0.14844 34 16 H 1S 0.37434 -0.27153 -0.00187 -0.19455 0.19173 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24414 0.24682 1 1 C 1S 0.37882 -0.10741 0.06968 -0.30930 2 1PX -0.18811 -0.06611 -0.03315 0.17648 3 1PY 0.04361 0.05304 -0.08487 -0.02547 4 1PZ -0.09171 -0.01189 0.09194 0.05243 5 2 H 1S -0.34357 0.04454 -0.00485 0.25716 6 3 H 1S -0.30995 0.03046 -0.10548 0.25762 7 4 C 1S -0.14774 -0.06206 0.04982 -0.23655 8 1PX 0.14485 0.09727 -0.04313 -0.23003 9 1PY -0.02923 -0.23163 0.03646 -0.20122 10 1PZ 0.02336 0.01041 -0.02340 -0.01839 11 5 H 1S 0.18934 0.24455 -0.07369 0.18812 12 6 C 1S -0.14787 0.06189 0.05013 0.23643 13 1PX -0.14486 0.09699 0.04293 -0.23025 14 1PY -0.02964 0.23158 0.03687 0.20104 15 1PZ -0.02341 0.01044 0.02340 -0.01841 16 7 H 1S 0.18966 -0.24430 -0.07408 -0.18797 17 8 C 1S 0.37868 0.10741 0.07005 0.30940 18 1PX 0.18809 -0.06606 0.03331 0.17650 19 1PY 0.04370 -0.05295 -0.08486 0.02568 20 1PZ 0.09196 -0.01184 -0.09191 0.05267 21 9 H 1S -0.34378 -0.04456 -0.00513 -0.25745 22 10 H 1S -0.30965 -0.03045 -0.10574 -0.25753 23 11 C 1S -0.00664 -0.38445 -0.36164 0.11629 24 1PX -0.05956 -0.00717 -0.12235 -0.05370 25 1PY -0.01803 0.10871 0.09217 -0.10919 26 1PZ -0.08610 0.07679 0.25074 -0.03918 27 12 H 1S -0.05684 0.31208 0.41687 -0.10852 28 13 H 1S 0.04520 0.29701 0.25453 -0.10305 29 14 C 1S -0.00661 0.38473 -0.36143 -0.11595 30 1PX 0.05958 -0.00723 0.12228 -0.05386 31 1PY -0.01818 -0.10880 0.09230 0.10908 32 1PZ 0.08600 0.07698 -0.25066 -0.03891 33 15 H 1S -0.05677 -0.31236 0.41662 0.10810 34 16 H 1S 0.04502 -0.29725 0.25451 0.10285 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08177 2 1PX -0.04522 1.05375 3 1PY -0.00931 -0.00677 0.98992 4 1PZ -0.01068 -0.02102 0.01997 1.13075 5 2 H 1S 0.50231 -0.25371 -0.10186 -0.79634 0.86093 6 3 H 1S 0.50841 -0.66929 0.08151 0.50357 0.02182 7 4 C 1S 0.23080 0.28220 0.39327 0.03092 -0.00014 8 1PX -0.21598 -0.15582 -0.34592 -0.03047 0.00175 9 1PY -0.37403 -0.38481 -0.46681 -0.04566 0.00214 10 1PZ -0.01540 -0.02508 -0.02616 0.14616 -0.04107 11 5 H 1S -0.02031 -0.01853 -0.02248 -0.00531 0.00899 12 6 C 1S 0.00064 -0.00968 -0.00127 0.00112 0.01568 13 1PX 0.00821 0.02024 0.02485 0.00461 -0.02782 14 1PY 0.00950 -0.00432 0.01303 0.00015 0.00024 15 1PZ 0.00395 0.01091 -0.00426 -0.07086 0.10743 16 7 H 1S 0.04600 0.05107 0.06771 0.00576 -0.00384 17 8 C 1S -0.01993 -0.02068 -0.00823 -0.00414 0.00073 18 1PX 0.02068 0.02056 0.00838 0.00451 -0.00045 19 1PY -0.00821 -0.00834 -0.02741 0.00057 0.00324 20 1PZ 0.00413 0.00450 -0.00057 0.00469 -0.00865 21 9 H 1S 0.00073 0.00044 0.00324 0.00865 -0.01257 22 10 H 1S 0.00648 0.00512 -0.00095 -0.00317 0.01107 23 11 C 1S -0.00373 -0.00568 0.00298 0.00952 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0.86797 12 6 C 1S -0.01953 1.10972 13 1PX 0.01719 0.04114 0.99956 14 1PY 0.00672 0.04520 0.03499 1.02900 15 1PZ 0.00173 0.00066 0.00119 0.00288 1.01836 16 7 H 1S -0.01712 0.56867 0.41769 0.68311 0.03014 17 8 C 1S 0.04600 0.23081 0.21621 -0.37391 0.01537 18 1PX -0.05111 -0.28248 -0.15628 0.38504 -0.02507 19 1PY 0.06767 0.39309 0.34609 -0.46633 0.02609 20 1PZ -0.00575 -0.03088 -0.03046 0.04556 0.14618 21 9 H 1S -0.00385 -0.00016 -0.00176 0.00215 0.04106 22 10 H 1S -0.00800 -0.00584 0.00459 0.00487 -0.02945 23 11 C 1S 0.00915 -0.00004 0.00431 0.00579 -0.00311 24 1PX -0.00195 0.00662 0.01039 0.01065 0.00757 25 1PY 0.00383 -0.00628 -0.01221 0.01736 -0.00774 26 1PZ 0.00498 0.00627 0.00396 0.00014 -0.00845 27 12 H 1S -0.00045 -0.00161 -0.00379 0.00189 0.00795 28 13 H 1S 0.00894 0.03627 0.02947 -0.04840 -0.00417 29 14 C 1S 0.03287 -0.02270 0.00739 0.01466 -0.01529 30 1PX -0.03023 -0.00672 -0.02201 0.01604 0.01368 31 1PY 0.05193 -0.01596 0.01601 0.00096 -0.01874 32 1PZ -0.01596 0.01130 -0.00227 -0.01016 0.00684 33 15 H 1S 0.00235 0.00057 -0.00332 -0.00145 0.00953 34 16 H 1S -0.01101 0.00967 -0.00075 -0.00545 0.00491 16 17 18 19 20 16 7 H 1S 0.86798 17 8 C 1S -0.02031 1.08176 18 1PX 0.01854 0.04520 1.05373 19 1PY -0.02247 -0.00928 0.00681 0.98993 20 1PZ 0.00531 0.01068 -0.02102 -0.01997 1.13077 21 9 H 1S 0.00898 0.50235 0.25399 -0.10168 0.79625 22 10 H 1S -0.00879 0.50835 0.66913 0.08197 -0.50376 23 11 C 1S 0.03288 0.20019 -0.24373 -0.34590 -0.11790 24 1PX 0.03020 0.21014 -0.13393 -0.33464 -0.12111 25 1PY 0.05195 0.36603 -0.36005 -0.45937 -0.18550 26 1PZ 0.01596 0.12922 -0.12673 -0.19245 0.00720 27 12 H 1S 0.00235 0.00030 0.00098 0.00636 0.00801 28 13 H 1S -0.01101 -0.01011 0.01047 0.00311 0.00170 29 14 C 1S 0.00915 -0.00373 0.00568 0.00299 -0.00951 30 1PX 0.00195 -0.00562 0.01580 0.01826 -0.00456 31 1PY 0.00383 -0.00607 -0.00742 0.01372 0.01157 32 1PZ -0.00498 -0.01209 -0.00723 0.00462 0.00092 33 15 H 1S -0.00045 -0.00902 0.00386 0.01295 0.00688 34 16 H 1S 0.00894 0.03533 -0.03326 -0.05111 -0.01382 21 22 23 24 25 21 9 H 1S 0.86095 22 10 H 1S 0.02185 0.86747 23 11 C 1S 0.00228 -0.00942 1.08550 24 1PX -0.00767 0.00299 0.01504 1.00758 25 1PY -0.00112 -0.00845 -0.03554 -0.03968 1.03958 26 1PZ -0.00846 -0.00447 -0.02750 0.02914 -0.03516 27 12 H 1S 0.06110 -0.01284 0.50645 -0.07850 0.00686 28 13 H 1S -0.01439 0.00502 0.51236 0.41683 -0.68736 29 14 C 1S -0.00161 0.03355 0.20059 -0.40142 0.01650 30 1PX -0.00449 0.05798 0.40138 -0.60104 0.00784 31 1PY 0.00536 -0.00131 0.01669 -0.00817 0.08800 32 1PZ -0.00143 -0.01730 -0.18185 0.31595 -0.00245 33 15 H 1S 0.01038 0.00579 0.00274 0.00587 0.00614 34 16 H 1S 0.00232 -0.01137 -0.00980 0.00539 -0.00662 26 27 28 29 30 26 1PZ 1.11258 27 12 H 1S -0.84297 0.86756 28 13 H 1S 0.25541 0.01557 0.87796 29 14 C 1S 0.18182 0.00274 -0.00979 1.08550 30 1PX 0.31589 -0.00588 -0.00537 -0.01502 1.00753 31 1PY 0.00261 0.00614 -0.00663 -0.03554 0.03966 32 1PZ -0.06743 0.00809 0.00638 0.02749 0.02912 33 15 H 1S -0.00808 0.06390 -0.00652 0.50642 0.07858 34 16 H 1S -0.00638 -0.00652 -0.00374 0.51237 -0.41646 31 32 33 34 31 1PY 1.03965 32 1PZ 0.03519 1.11259 33 15 H 1S 0.00704 0.84298 0.86756 34 16 H 1S -0.68765 -0.25523 0.01558 0.87796 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08177 2 1PX 0.00000 1.05375 3 1PY 0.00000 0.00000 0.98992 4 1PZ 0.00000 0.00000 0.00000 1.13075 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86093 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86747 7 4 C 1S 0.00000 1.10972 8 1PX 0.00000 0.00000 0.99960 9 1PY 0.00000 0.00000 0.00000 1.02896 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.01836 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86797 12 6 C 1S 0.00000 1.10972 13 1PX 0.00000 0.00000 0.99956 14 1PY 0.00000 0.00000 0.00000 1.02900 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.01836 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86798 17 8 C 1S 0.00000 1.08176 18 1PX 0.00000 0.00000 1.05373 19 1PY 0.00000 0.00000 0.00000 0.98993 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13077 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86095 22 10 H 1S 0.00000 0.86747 23 11 C 1S 0.00000 0.00000 1.08550 24 1PX 0.00000 0.00000 0.00000 1.00758 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03958 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 1.11258 27 12 H 1S 0.00000 0.86756 28 13 H 1S 0.00000 0.00000 0.87796 29 14 C 1S 0.00000 0.00000 0.00000 1.08550 30 1PX 0.00000 0.00000 0.00000 0.00000 1.00753 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 1.03965 32 1PZ 0.00000 1.11259 33 15 H 1S 0.00000 0.00000 0.86756 34 16 H 1S 0.00000 0.00000 0.00000 0.87796 Gross orbital populations: 1 1 1 C 1S 1.08177 2 1PX 1.05375 3 1PY 0.98992 4 1PZ 1.13075 5 2 H 1S 0.86093 6 3 H 1S 0.86747 7 4 C 1S 1.10972 8 1PX 0.99960 9 1PY 1.02896 10 1PZ 1.01836 11 5 H 1S 0.86797 12 6 C 1S 1.10972 13 1PX 0.99956 14 1PY 1.02900 15 1PZ 1.01836 16 7 H 1S 0.86798 17 8 C 1S 1.08176 18 1PX 1.05373 19 1PY 0.98993 20 1PZ 1.13077 21 9 H 1S 0.86095 22 10 H 1S 0.86747 23 11 C 1S 1.08550 24 1PX 1.00758 25 1PY 1.03958 26 1PZ 1.11258 27 12 H 1S 0.86756 28 13 H 1S 0.87796 29 14 C 1S 1.08550 30 1PX 1.00753 31 1PY 1.03965 32 1PZ 1.11259 33 15 H 1S 0.86756 34 16 H 1S 0.87796 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256193 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860934 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867467 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156645 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867973 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156641 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867979 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256198 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860945 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867466 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245247 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867564 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877962 0.000000 0.000000 0.000000 14 C 0.000000 4.245264 0.000000 0.000000 15 H 0.000000 0.000000 0.867561 0.000000 16 H 0.000000 0.000000 0.000000 0.877962 Mulliken charges: 1 1 C -0.256193 2 H 0.139066 3 H 0.132533 4 C -0.156645 5 H 0.132027 6 C -0.156641 7 H 0.132021 8 C -0.256198 9 H 0.139055 10 H 0.132534 11 C -0.245247 12 H 0.132436 13 H 0.122038 14 C -0.245264 15 H 0.132439 16 H 0.122038 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015406 4 C -0.024618 6 C -0.024620 8 C 0.015390 11 C 0.009228 14 C 0.009213 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.3719 Z= 0.0001 Tot= 0.3719 N-N= 1.464412277430D+02 E-N=-2.509573501729D+02 KE=-2.116774119244D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074181 -1.102617 2 O -0.949921 -0.977653 3 O -0.943735 -0.961595 4 O -0.789548 -0.800002 5 O -0.765567 -0.783398 6 O -0.643676 -0.666765 7 O -0.613941 -0.609340 8 O -0.552648 -0.577854 9 O -0.528764 -0.535123 10 O -0.508131 -0.473778 11 O -0.486569 -0.479534 12 O -0.478264 -0.493972 13 O -0.472662 -0.473744 14 O -0.418428 -0.440399 15 O -0.411937 -0.427091 16 O -0.401298 -0.410098 17 O -0.345596 -0.370907 18 V 0.055739 -0.251851 19 V 0.151707 -0.185180 20 V 0.153762 -0.180242 21 V 0.169455 -0.180526 22 V 0.173646 -0.189198 23 V 0.182564 -0.194465 24 V 0.209040 -0.223874 25 V 0.213394 -0.229220 26 V 0.218693 -0.234944 27 V 0.224112 -0.217969 28 V 0.228372 -0.225510 29 V 0.233960 -0.211888 30 V 0.237619 -0.187495 31 V 0.239423 -0.235701 32 V 0.241701 -0.235102 33 V 0.244138 -0.229682 34 V 0.246817 -0.202487 Total kinetic energy from orbitals=-2.116774119244D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C6H10|HA3915|19-Feb-2018| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine gfprint po p=full||Title Card Required||0,1|C,-0.0702706629,-1.5378284237,0.01616 03396|H,-0.0086963812,-2.0633385079,-0.9602293993|H,-0.1542504951,-2.3 317556116,0.7842788011|C,-1.3040186596,-0.6832369667,0.0228083269|H,-2 .2403527043,-1.2301009341,0.1174133341|C,-1.2777764565,0.6481430217,-0 .0962585315|H,-2.1913034228,1.2399507275,-0.0957492703|C,-0.0099640515 ,1.4420737809,-0.2178997992|H,0.1763749519,1.9619186043,0.7455120638|H ,-0.1336231201,2.2409069799,-0.975575803|C,1.2003625209,0.5666421667,- 0.5807264971|H,1.1647171281,0.3135397453,-1.6577905065|H,2.1372605678, 1.130940925,-0.4247935394|C,1.2116501314,-0.7228250837,0.2513178179|H, 1.2984018531,-0.4708399169,1.3257819347|H,2.0993713009,-1.3314396468,0 .0021656882||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=6.5 72e-009|RMSF=1.628e-005|Dipole=0.1460848,-0.0034514,-0.0074664|PG=C01 [X(C6H10)]||@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 11:39:32 2018. 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: "H:\TSLAB\exercise\1\product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0702706629,-1.5378284237,0.0161603396 H,0,-0.0086963812,-2.0633385079,-0.9602293993 H,0,-0.1542504951,-2.3317556116,0.7842788011 C,0,-1.3040186596,-0.6832369667,0.0228083269 H,0,-2.2403527043,-1.2301009341,0.1174133341 C,0,-1.2777764565,0.6481430217,-0.0962585315 H,0,-2.1913034228,1.2399507275,-0.0957492703 C,0,-0.0099640515,1.4420737809,-0.2178997992 H,0,0.1763749519,1.9619186043,0.7455120638 H,0,-0.1336231201,2.2409069799,-0.975575803 C,0,1.2003625209,0.5666421667,-0.5807264971 H,0,1.1647171281,0.3135397453,-1.6577905065 H,0,2.1372605678,1.130940925,-0.4247935394 C,0,1.2116501314,-0.7228250837,0.2513178179 H,0,1.2984018531,-0.4708399169,1.3257819347 H,0,2.0993713009,-1.3314396468,0.0021656882 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1079 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5008 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5372 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0885 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.337 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0885 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.5008 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1105 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1079 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.5372 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.107 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1048 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5347 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.107 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1048 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.9425 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5977 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.8255 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.0396 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 109.7006 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 112.5175 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 114.9265 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 123.4019 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 121.6652 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 121.6632 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 123.4076 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 114.9226 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 108.607 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 110.0328 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 112.519 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 105.9326 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 109.8318 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 109.6995 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 109.5431 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 110.0912 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 110.8755 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 106.3453 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.6117 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 110.2682 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 110.8804 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 109.5435 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 110.0916 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.6057 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 110.2745 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 106.3389 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 73.2262 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -105.863 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -42.3187 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 138.5921 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -164.9791 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 15.9316 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) 76.8774 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -162.0249 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -45.4286 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) -167.0683 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -45.9707 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 70.6256 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) -44.2174 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 76.8802 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -166.5234 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 179.5068 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -1.4793 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.4772 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 179.4911 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -105.8843 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 138.581 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,11) 15.9257 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 73.1902 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -42.3445 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) -164.9997 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) 76.8932 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) -166.5032 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) -44.2086 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -161.9947 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -45.391 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 76.9036 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) -45.9494 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) 70.6543 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -167.0511 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) 59.3096 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -61.7513 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) -178.4909 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) -61.7516 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 177.1874 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 60.4479 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) -178.4989 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 60.4402 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -56.2994 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 -0.070271 -1.537828 0.016160 2 1 0 -0.008696 -2.063339 -0.960229 3 1 0 -0.154250 -2.331756 0.784279 4 6 0 -1.304019 -0.683237 0.022808 5 1 0 -2.240353 -1.230101 0.117413 6 6 0 -1.277776 0.648143 -0.096259 7 1 0 -2.191303 1.239951 -0.095749 8 6 0 -0.009964 1.442074 -0.217900 9 1 0 0.176375 1.961919 0.745512 10 1 0 -0.133623 2.240907 -0.975576 11 6 0 1.200363 0.566642 -0.580726 12 1 0 1.164717 0.313540 -1.657791 13 1 0 2.137261 1.130941 -0.424794 14 6 0 1.211650 -0.722825 0.251318 15 1 0 1.298402 -0.470840 1.325782 16 1 0 2.099371 -1.331440 0.002166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110536 0.000000 3 H 1.107871 1.771029 0.000000 4 C 1.500835 2.132816 2.149283 0.000000 5 H 2.194130 2.614553 2.451566 1.088454 0.000000 6 C 2.499836 3.115950 3.304157 1.336951 2.121322 7 H 3.496764 4.052508 4.204892 2.121316 2.479718 8 C 2.989689 3.583151 3.907297 2.499893 3.496797 9 H 3.583437 4.375671 4.306559 3.116202 4.052662 10 H 3.907223 4.306085 4.899669 3.304121 4.204858 11 C 2.529739 2.919357 3.478351 2.863281 3.943882 12 H 2.784757 2.740993 3.834184 3.148433 4.138680 13 H 3.491413 3.885260 4.324713 3.915864 5.003199 14 C 1.537157 2.180383 2.176784 2.526336 3.491645 15 H 2.174129 3.077402 2.422072 2.918124 3.815680 16 H 2.179481 2.430191 2.586725 3.464629 4.342437 6 7 8 9 10 6 C 0.000000 7 H 1.088471 0.000000 8 C 1.500823 2.194087 0.000000 9 H 2.132871 2.614356 1.110461 0.000000 10 H 2.149228 2.451542 1.107926 1.770897 0.000000 11 C 2.526366 3.491697 1.537177 2.180426 2.176829 12 H 2.918239 3.815899 2.174109 3.077310 2.421951 13 H 3.464608 4.342421 2.179491 2.430064 2.586948 14 C 2.863146 3.943734 2.529682 2.919567 3.478324 15 H 3.148177 4.138309 2.784603 2.741162 3.834125 16 H 3.915809 5.003152 3.491433 3.885446 4.324801 11 12 13 14 15 11 C 0.000000 12 H 1.106977 0.000000 13 H 1.104774 1.770386 0.000000 14 C 1.534650 2.172775 2.179525 0.000000 15 H 2.172730 3.087852 2.516724 1.107021 0.000000 16 H 2.179609 2.516941 2.499410 1.104779 1.770351 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 -1.490483 0.053833 -0.114423 2 1 0 -1.857999 -0.070454 -1.154988 3 1 0 -2.394668 0.157480 0.517309 4 6 0 -0.667455 1.306894 -0.043943 5 1 0 -1.237618 2.233147 -0.085203 6 6 0 0.666604 1.307259 0.043941 7 1 0 1.236217 2.233856 0.085497 8 6 0 1.490439 0.054738 0.114368 9 1 0 1.858418 -0.069292 1.154719 10 1 0 2.394461 0.159049 -0.517583 11 6 0 0.701387 -1.193662 -0.312021 12 1 0 0.616920 -1.219353 -1.415471 13 1 0 1.250133 -2.107240 -0.020852 14 6 0 -0.700642 -1.194013 0.312053 15 1 0 -0.616041 -1.219508 1.415542 16 1 0 -1.248923 -2.107972 0.021183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110108 4.5414396 2.5447065 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.816603891863 0.101729009024 -0.216228976708 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 -3.511108956533 -0.133138833365 -2.182610272662 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 -4.525265937544 0.297594925189 0.977571859820 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 -1.261307543730 2.469672179604 -0.083039617895 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 -2.338758926652 4.220035866156 -0.161010113231 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 C6 Shell 6 SP 6 bf 12 - 15 1.259699466896 2.470360771234 0.083035888404 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 2.336111995210 4.221375594769 0.161566259451 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.816521049562 0.103439976065 0.216123581633 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 3.511900943648 -0.130943021579 2.182102887835 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 4.524875632639 0.300559648678 -0.978090341403 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 1.325428515924 -2.255695121431 -0.589633378611 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 1.165809095164 -2.304242496384 -2.674853183421 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.362408338886 -3.982107233577 -0.039404315073 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 -1.324021019326 -2.256358412854 0.589694176934 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 -1.164148756904 -2.304535580025 2.674986438941 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 -2.360122892693 -3.983489279706 0.040030737195 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 146.4412277430 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: "H:\TSLAB\exercise\1\product.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=895124. 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) = -0.618506649647E-02 A.U. after 2 cycles NFock= 1 Conv=0.91D-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=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07418 -0.94992 -0.94374 -0.78955 -0.76557 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55265 -0.52876 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15376 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21339 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23396 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07418 -0.94992 -0.94374 -0.78955 -0.76557 1 1 C 1S 0.35175 0.47039 0.01411 0.37328 -0.06240 2 1PX 0.09828 -0.01245 0.01787 -0.14532 0.01433 3 1PY -0.01014 0.00220 0.18626 0.02893 -0.26156 4 1PZ 0.01705 0.01384 -0.01431 -0.02718 0.08790 5 2 H 1S 0.13932 0.20669 -0.00160 0.20593 -0.06222 6 3 H 1S 0.12827 0.22265 0.00394 0.22803 -0.01981 7 4 C 1S 0.33881 0.20529 0.45355 -0.18045 -0.25642 8 1PX 0.06334 -0.16356 0.13825 -0.22754 0.18877 9 1PY -0.09559 -0.08125 0.05791 -0.17478 -0.01217 10 1PZ 0.00419 -0.00984 0.00670 -0.01885 0.04219 11 5 H 1S 0.10641 0.10347 0.19800 -0.09729 -0.18343 12 6 C 1S 0.33882 -0.20487 0.45373 -0.18035 0.25647 13 1PX -0.06327 -0.16376 -0.13813 0.22772 0.18867 14 1PY -0.09562 0.08120 0.05776 -0.17463 0.01235 15 1PZ -0.00419 -0.00985 -0.00667 0.01883 0.04219 16 7 H 1S 0.10641 -0.10330 0.19810 -0.09722 0.18346 17 8 C 1S 0.35176 -0.47038 0.01454 0.37328 0.06224 18 1PX -0.09826 -0.01249 -0.01797 0.14533 0.01410 19 1PY -0.01020 -0.00205 0.18626 0.02914 0.26156 20 1PZ -0.01705 0.01385 0.01430 0.02721 0.08788 21 9 H 1S 0.13933 -0.20672 -0.00141 0.20599 0.06212 22 10 H 1S 0.12827 -0.22265 0.00416 0.22802 0.01972 23 11 C 1S 0.37247 -0.22658 -0.36340 -0.20716 -0.36618 24 1PX -0.04602 -0.15023 0.06399 0.15549 -0.16486 25 1PY 0.07605 -0.07422 0.06415 0.15988 0.05104 26 1PZ 0.04219 -0.00837 -0.02667 0.00498 0.11791 27 12 H 1S 0.15402 -0.08954 -0.15304 -0.10284 -0.22760 28 13 H 1S 0.13757 -0.11157 -0.18047 -0.12506 -0.22120 29 14 C 1S 0.37248 0.22627 -0.36359 -0.20699 0.36627 30 1PX 0.04598 -0.15034 -0.06390 -0.15567 -0.16476 31 1PY 0.07607 0.07419 0.06405 0.15977 -0.05120 32 1PZ -0.04219 -0.00835 0.02667 -0.00497 0.11791 33 15 H 1S 0.15402 0.08940 -0.15311 -0.10275 0.22763 34 16 H 1S 0.13756 0.11142 -0.18056 -0.12495 0.22129 6 7 8 9 10 O O O O O Eigenvalues -- -0.64368 -0.61394 -0.55265 -0.52876 -0.50813 1 1 C 1S -0.16411 0.00412 -0.11730 -0.00857 -0.02501 2 1PX 0.11763 -0.31395 0.20615 -0.04376 0.11079 3 1PY 0.16420 -0.00035 -0.06488 -0.06026 0.30173 4 1PZ 0.19082 -0.01226 -0.25312 0.44372 0.10581 5 2 H 1S -0.22963 0.08179 0.06687 -0.28343 -0.13597 6 3 H 1S -0.05866 0.16972 -0.28156 0.20102 -0.01252 7 4 C 1S 0.25452 0.01567 0.14195 -0.00070 0.00381 8 1PX -0.17421 -0.18392 -0.06968 0.06672 -0.46461 9 1PY 0.10004 0.36172 0.11032 0.01720 -0.04210 10 1PZ 0.06532 -0.01098 -0.15673 0.08707 -0.01309 11 5 H 1S 0.23665 0.27340 0.17104 -0.01764 0.16174 12 6 C 1S -0.25451 0.01577 -0.14195 -0.00067 0.00382 13 1PX -0.17406 0.18378 -0.06961 -0.06672 0.46463 14 1PY -0.09999 0.36189 -0.11026 0.01710 -0.04193 15 1PZ 0.06530 0.01104 -0.15678 -0.08698 0.01313 16 7 H 1S -0.23651 0.27352 -0.17101 -0.01767 0.16167 17 8 C 1S 0.16412 0.00401 0.11727 -0.00855 -0.02499 18 1PX 0.11790 0.31387 0.20612 0.04358 -0.11116 19 1PY -0.16412 -0.00005 0.06497 -0.06024 0.30168 20 1PZ 0.19083 0.01224 -0.25323 -0.44359 -0.10586 21 9 H 1S 0.22969 0.08177 -0.06686 -0.28335 -0.13605 22 10 H 1S 0.05871 0.16961 0.28161 0.20090 -0.01255 23 11 C 1S -0.13325 0.01389 -0.12671 0.00855 0.04561 24 1PX 0.06075 0.12896 -0.14903 0.20584 -0.30957 25 1PY 0.05470 -0.26604 0.16441 0.14208 0.02818 26 1PZ 0.29150 -0.03632 -0.23907 -0.26221 -0.05544 27 12 H 1S -0.25369 0.03063 0.11175 0.17188 0.07831 28 13 H 1S -0.02311 0.19008 -0.25648 -0.05760 -0.11953 29 14 C 1S 0.13325 0.01381 0.12674 0.00851 0.04560 30 1PX 0.06073 -0.12885 -0.14898 -0.20591 0.30957 31 1PY -0.05475 -0.26607 -0.16451 0.14195 0.02830 32 1PZ 0.29150 0.03619 -0.23895 0.26221 0.05546 33 15 H 1S 0.25369 0.03047 -0.11169 0.17185 0.07835 34 16 H 1S 0.02322 0.19007 0.25646 -0.05756 -0.11950 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41843 -0.41194 1 1 C 1S 0.01581 -0.01643 0.09650 -0.01739 -0.03025 2 1PX 0.04428 0.01560 0.45971 0.16597 -0.29147 3 1PY -0.32311 -0.09571 -0.00622 -0.00858 0.07684 4 1PZ -0.03151 0.35511 0.04805 -0.24077 -0.11460 5 2 H 1S 0.04726 -0.25454 -0.09868 0.14023 0.15114 6 3 H 1S -0.05378 0.12889 -0.21933 -0.23882 0.13768 7 4 C 1S -0.07101 0.03482 0.04217 0.00506 -0.02504 8 1PX -0.04388 -0.03533 -0.00531 -0.11811 0.23178 9 1PY 0.33651 0.07346 -0.28148 -0.00762 0.03068 10 1PZ -0.00820 0.26870 0.01354 -0.06571 -0.00285 11 5 H 1S 0.19571 0.07640 -0.16563 0.05344 -0.10169 12 6 C 1S -0.07104 -0.03472 -0.04218 0.00509 -0.02504 13 1PX 0.04365 -0.03535 -0.00535 0.11811 -0.23181 14 1PY 0.33645 -0.07402 0.28146 -0.00747 0.03083 15 1PZ 0.00864 0.26870 0.01355 0.06576 0.00275 16 7 H 1S 0.19563 -0.07668 0.16567 0.05353 -0.10148 17 8 C 1S 0.01582 0.01640 -0.09654 -0.01737 -0.03026 18 1PX -0.04404 0.01554 0.45969 -0.16605 0.29137 19 1PY -0.32301 0.09617 0.00663 -0.00888 0.07667 20 1PZ 0.03198 0.35520 0.04789 0.24075 0.11462 21 9 H 1S 0.04757 0.25453 0.09865 0.14014 0.15124 22 10 H 1S -0.05396 -0.12896 0.21932 -0.23889 0.13755 23 11 C 1S 0.06608 0.01044 -0.04028 -0.03224 -0.00499 24 1PX -0.09593 -0.15575 -0.00817 0.27622 -0.36254 25 1PY 0.39099 -0.03193 -0.28864 0.04215 -0.00616 26 1PZ 0.08560 -0.31737 -0.03432 -0.39011 -0.24449 27 12 H 1S -0.02919 0.24706 0.01043 0.29086 0.23036 28 13 H 1S -0.23256 -0.09834 0.15565 -0.01663 -0.20834 29 14 C 1S 0.06607 -0.01051 0.04030 -0.03226 -0.00500 30 1PX 0.09551 -0.15582 -0.00832 -0.27618 0.36258 31 1PY 0.39110 0.03132 0.28867 0.04181 -0.00626 32 1PZ -0.08605 -0.31725 -0.03412 0.39017 0.24447 33 15 H 1S -0.02948 -0.24701 -0.01024 0.29089 0.23037 34 16 H 1S -0.23247 0.09858 -0.15573 -0.01646 -0.20810 16 17 18 19 20 O O V V V Eigenvalues -- -0.40130 -0.34560 0.05574 0.15171 0.15376 1 1 C 1S -0.00212 -0.00037 0.00801 -0.01860 0.11413 2 1PX -0.00712 0.01548 0.00964 -0.01679 0.23301 3 1PY -0.38138 -0.00592 -0.01534 0.47145 -0.17694 4 1PZ -0.03462 -0.21403 -0.01015 -0.06416 0.06434 5 2 H 1S 0.06525 0.18924 0.11216 0.00756 0.03368 6 3 H 1S -0.04338 -0.13315 -0.08197 -0.01064 0.13892 7 4 C 1S -0.00563 0.00020 0.00085 -0.09780 -0.01317 8 1PX 0.02668 -0.03984 -0.04908 0.10127 0.11259 9 1PY 0.33269 0.00745 -0.00026 0.27051 0.02582 10 1PZ -0.03180 0.62641 0.68991 0.03736 -0.00048 11 5 H 1S 0.24163 0.00382 0.00204 -0.15874 0.07889 12 6 C 1S 0.00560 -0.00025 0.00092 -0.09779 0.01340 13 1PX 0.02668 -0.03995 0.04914 -0.10120 0.11283 14 1PY -0.33264 -0.00757 -0.00013 0.27043 -0.02632 15 1PZ -0.03184 0.62640 -0.68990 -0.03732 -0.00037 16 7 H 1S -0.24171 -0.00384 0.00200 -0.15890 -0.07860 17 8 C 1S 0.00208 0.00037 0.00798 -0.01883 -0.11418 18 1PX -0.00717 0.01555 -0.00960 0.01691 0.23300 19 1PY 0.38143 0.00594 -0.01537 0.47183 0.17627 20 1PZ -0.03439 -0.21403 0.01015 0.06431 0.06421 21 9 H 1S -0.06503 -0.18920 0.11215 0.00748 -0.03372 22 10 H 1S 0.04342 0.13324 -0.08201 -0.01085 -0.13893 23 11 C 1S -0.01655 0.00367 -0.02055 0.11113 -0.05673 24 1PX -0.00503 0.04030 -0.01798 0.13151 0.54870 25 1PY -0.33762 0.03787 -0.03032 0.30849 0.19247 26 1PZ 0.04173 0.04005 -0.01117 0.08384 -0.09617 27 12 H 1S -0.03844 -0.04045 0.00443 0.00869 -0.00178 28 13 H 1S 0.24239 -0.00105 -0.00176 0.14606 -0.08013 29 14 C 1S 0.01652 -0.00370 -0.02057 0.11117 0.05660 30 1PX -0.00506 0.04038 0.01803 -0.13077 0.54899 31 1PY 0.33762 -0.03790 -0.03034 0.30800 -0.19264 32 1PZ 0.04210 0.04007 0.01118 -0.08397 -0.09608 33 15 H 1S 0.03880 0.04046 0.00443 0.00864 0.00178 34 16 H 1S -0.24258 0.00105 -0.00175 0.14621 0.07984 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18256 0.20904 0.21339 1 1 C 1S -0.01156 0.25475 0.14190 -0.01939 -0.01426 2 1PX 0.04320 0.40713 0.26177 -0.17417 -0.15945 3 1PY 0.43494 0.04399 0.12540 0.04986 0.01449 4 1PZ -0.08177 0.14276 0.14933 0.26723 0.38601 5 2 H 1S -0.00860 0.10266 0.16314 0.22837 0.33478 6 3 H 1S 0.07346 0.06486 -0.00764 -0.28974 -0.34340 7 4 C 1S -0.17032 -0.16449 -0.10547 -0.05475 0.03608 8 1PX 0.17943 0.12865 0.29048 -0.17632 -0.01806 9 1PY 0.22486 0.28742 0.15663 0.03078 -0.01949 10 1PZ 0.02117 -0.02396 0.00925 -0.03852 -0.08700 11 5 H 1S 0.05037 -0.05801 0.13517 -0.07787 -0.02237 12 6 C 1S 0.17026 -0.16448 0.10562 0.05469 0.03615 13 1PX 0.17951 -0.12859 0.29069 -0.17632 0.01745 14 1PY -0.22464 0.28727 -0.15676 -0.03096 -0.01961 15 1PZ 0.02118 0.02397 0.00931 -0.03875 0.08693 16 7 H 1S -0.05041 -0.05810 -0.13508 0.07800 -0.02200 17 8 C 1S 0.01163 0.25465 -0.14215 0.01921 -0.01400 18 1PX 0.04341 -0.40694 0.26223 -0.17442 0.15908 19 1PY -0.43480 0.04376 -0.12533 -0.05004 0.01455 20 1PZ -0.08182 -0.14242 0.14930 0.26812 -0.38565 21 9 H 1S 0.00861 0.10239 -0.16310 -0.22896 0.33430 22 10 H 1S -0.07348 0.06489 0.00757 0.29065 -0.34313 23 11 C 1S -0.20442 -0.12850 0.19098 -0.10842 0.02803 24 1PX 0.07810 -0.12093 -0.18686 0.21442 -0.07780 25 1PY -0.25418 -0.23920 0.08566 -0.21039 0.07299 26 1PZ -0.23632 -0.11049 0.29491 0.10284 -0.15175 27 12 H 1S -0.11198 -0.03981 0.18297 0.22321 -0.18696 28 13 H 1S -0.03365 -0.01099 -0.09413 -0.23189 0.12291 29 14 C 1S 0.20442 -0.12867 -0.19089 0.10840 0.02835 30 1PX 0.07793 0.12111 -0.18683 0.21415 0.07825 31 1PY 0.25417 -0.23927 -0.08553 0.21050 0.07361 32 1PZ -0.23637 0.11077 0.29493 0.10255 0.15201 33 15 H 1S 0.11199 -0.04001 -0.18304 -0.22293 -0.18754 34 16 H 1S 0.03366 -0.01087 0.09418 0.23173 0.12342 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22411 0.22837 0.23396 0.23762 1 1 C 1S -0.12636 0.04580 0.28346 -0.06893 0.03483 2 1PX 0.11457 -0.02575 -0.01736 0.02625 -0.19945 3 1PY -0.02099 0.04427 0.01990 0.15815 -0.03647 4 1PZ -0.08096 0.31907 -0.08079 0.14700 0.01535 5 2 H 1S 0.03801 0.25096 -0.25770 0.18230 -0.06367 6 3 H 1S 0.21512 -0.23376 -0.16128 -0.03255 -0.16160 7 4 C 1S -0.14885 -0.04733 -0.43905 -0.23779 0.07806 8 1PX 0.10277 0.01369 -0.26852 0.19582 0.32233 9 1PY -0.15982 0.02592 -0.01138 -0.16073 -0.32271 10 1PZ 0.02444 -0.02543 -0.01025 -0.01100 0.01667 11 5 H 1S 0.28695 0.02374 0.20984 0.36647 0.32579 12 6 C 1S -0.14885 0.04732 0.43911 -0.23753 -0.07848 13 1PX -0.10268 0.01371 -0.26848 -0.19638 0.32178 14 1PY -0.15991 -0.02605 0.01133 -0.16137 0.32260 15 1PZ -0.02447 -0.02537 -0.01018 0.01092 0.01679 16 7 H 1S 0.28697 -0.02362 -0.20997 0.36696 -0.32514 17 8 C 1S -0.12641 -0.04615 -0.28332 -0.06895 -0.03479 18 1PX -0.11448 -0.02571 -0.01733 -0.02604 -0.19935 19 1PY -0.02103 -0.04427 -0.01995 0.15812 0.03658 20 1PZ 0.08074 0.31877 -0.08082 -0.14718 0.01501 21 9 H 1S 0.03828 -0.25046 0.25766 0.18239 0.06397 22 10 H 1S 0.21494 0.23385 0.16112 -0.03286 0.16126 23 11 C 1S -0.12875 0.01819 0.05144 0.03226 0.14562 24 1PX -0.14956 -0.07361 0.01639 0.13686 0.04006 25 1PY 0.21202 0.23750 0.08458 -0.07570 -0.14669 26 1PZ -0.18872 -0.25269 0.02686 0.23817 -0.06360 27 12 H 1S -0.12406 -0.26820 -0.01039 0.19529 -0.14829 28 13 H 1S 0.37436 0.27165 0.00191 -0.19451 -0.19192 29 14 C 1S -0.12876 -0.01827 -0.05143 0.03231 -0.14556 30 1PX 0.14945 -0.07350 0.01650 -0.13688 0.03984 31 1PY 0.21212 -0.23746 -0.08459 -0.07590 0.14663 32 1PZ 0.18866 -0.25275 0.02700 -0.23793 -0.06386 33 15 H 1S -0.12403 0.26830 0.01026 0.19506 0.14844 34 16 H 1S 0.37434 -0.27153 -0.00187 -0.19455 0.19173 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24414 0.24682 1 1 C 1S 0.37882 -0.10741 0.06968 -0.30930 2 1PX -0.18811 -0.06611 -0.03315 0.17648 3 1PY 0.04361 0.05304 -0.08487 -0.02547 4 1PZ -0.09171 -0.01189 0.09194 0.05243 5 2 H 1S -0.34357 0.04454 -0.00485 0.25716 6 3 H 1S -0.30994 0.03046 -0.10548 0.25762 7 4 C 1S -0.14774 -0.06206 0.04982 -0.23655 8 1PX 0.14485 0.09727 -0.04313 -0.23003 9 1PY -0.02923 -0.23163 0.03646 -0.20122 10 1PZ 0.02336 0.01041 -0.02340 -0.01839 11 5 H 1S 0.18934 0.24455 -0.07369 0.18812 12 6 C 1S -0.14787 0.06189 0.05013 0.23643 13 1PX -0.14486 0.09699 0.04293 -0.23025 14 1PY -0.02964 0.23158 0.03687 0.20104 15 1PZ -0.02341 0.01044 0.02340 -0.01841 16 7 H 1S 0.18966 -0.24430 -0.07408 -0.18797 17 8 C 1S 0.37868 0.10741 0.07005 0.30940 18 1PX 0.18809 -0.06606 0.03331 0.17650 19 1PY 0.04370 -0.05295 -0.08486 0.02568 20 1PZ 0.09196 -0.01184 -0.09191 0.05267 21 9 H 1S -0.34378 -0.04456 -0.00513 -0.25745 22 10 H 1S -0.30965 -0.03045 -0.10574 -0.25753 23 11 C 1S -0.00664 -0.38445 -0.36164 0.11629 24 1PX -0.05956 -0.00717 -0.12235 -0.05370 25 1PY -0.01803 0.10871 0.09217 -0.10919 26 1PZ -0.08610 0.07679 0.25074 -0.03918 27 12 H 1S -0.05684 0.31208 0.41687 -0.10852 28 13 H 1S 0.04520 0.29701 0.25453 -0.10305 29 14 C 1S -0.00661 0.38473 -0.36143 -0.11595 30 1PX 0.05958 -0.00723 0.12228 -0.05386 31 1PY -0.01818 -0.10880 0.09230 0.10908 32 1PZ 0.08600 0.07698 -0.25066 -0.03891 33 15 H 1S -0.05677 -0.31236 0.41662 0.10810 34 16 H 1S 0.04502 -0.29725 0.25451 0.10285 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08177 2 1PX -0.04522 1.05375 3 1PY -0.00931 -0.00677 0.98992 4 1PZ -0.01068 -0.02102 0.01997 1.13075 5 2 H 1S 0.50231 -0.25371 -0.10186 -0.79634 0.86093 6 3 H 1S 0.50841 -0.66929 0.08151 0.50357 0.02182 7 4 C 1S 0.23080 0.28220 0.39327 0.03092 -0.00014 8 1PX -0.21598 -0.15582 -0.34592 -0.03047 0.00175 9 1PY -0.37403 -0.38481 -0.46681 -0.04566 0.00214 10 1PZ -0.01540 -0.02508 -0.02616 0.14616 -0.04107 11 5 H 1S -0.02031 -0.01853 -0.02248 -0.00531 0.00899 12 6 C 1S 0.00064 -0.00968 -0.00127 0.00112 0.01568 13 1PX 0.00821 0.02024 0.02485 0.00461 -0.02782 14 1PY 0.00950 -0.00432 0.01303 0.00015 0.00024 15 1PZ 0.00395 0.01091 -0.00426 -0.07086 0.10743 16 7 H 1S 0.04600 0.05107 0.06771 0.00576 -0.00384 17 8 C 1S -0.01993 -0.02068 -0.00823 -0.00414 0.00073 18 1PX 0.02068 0.02056 0.00838 0.00451 -0.00045 19 1PY -0.00821 -0.00834 -0.02741 0.00057 0.00324 20 1PZ 0.00413 0.00450 -0.00057 0.00469 -0.00865 21 9 H 1S 0.00073 0.00044 0.00324 0.00865 -0.01257 22 10 H 1S 0.00648 0.00512 -0.00095 -0.00317 0.01107 23 11 C 1S -0.00373 -0.00568 0.00298 0.00952 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16 7 H 1S -0.00801 -0.01953 -0.01720 0.00671 -0.00171 17 8 C 1S 0.00648 0.00064 -0.00822 0.00950 -0.00393 18 1PX -0.00512 0.00968 0.02026 0.00431 0.01091 19 1PY -0.00095 -0.00126 -0.02485 0.01302 0.00429 20 1PZ 0.00317 -0.00111 0.00460 -0.00014 -0.07086 21 9 H 1S 0.01106 0.01570 0.02782 0.00027 -0.10742 22 10 H 1S -0.00072 0.02908 0.03370 0.00074 0.08186 23 11 C 1S 0.03356 -0.02270 -0.00740 0.01464 0.01528 24 1PX -0.05798 0.00672 -0.02199 -0.01605 0.01366 25 1PY -0.00133 -0.01596 -0.01602 0.00094 0.01872 26 1PZ 0.01730 -0.01129 -0.00228 0.01015 0.00683 27 12 H 1S 0.00579 0.00057 0.00332 -0.00145 -0.00952 28 13 H 1S -0.01137 0.00967 0.00075 -0.00545 -0.00490 29 14 C 1S -0.00942 -0.00004 -0.00431 0.00578 0.00311 30 1PX -0.00298 -0.00662 0.01039 -0.01065 0.00757 31 1PY -0.00845 -0.00628 0.01221 0.01736 0.00775 32 1PZ 0.00448 -0.00628 0.00396 -0.00013 -0.00845 33 15 H 1S -0.01282 -0.00162 0.00379 0.00191 -0.00795 34 16 H 1S 0.00501 0.03628 -0.02944 -0.04843 0.00416 11 12 13 14 15 11 5 H 1S 0.86797 12 6 C 1S -0.01953 1.10972 13 1PX 0.01719 0.04114 0.99956 14 1PY 0.00672 0.04520 0.03499 1.02900 15 1PZ 0.00173 0.00066 0.00119 0.00288 1.01836 16 7 H 1S -0.01712 0.56867 0.41769 0.68311 0.03014 17 8 C 1S 0.04600 0.23081 0.21621 -0.37391 0.01537 18 1PX -0.05111 -0.28248 -0.15628 0.38504 -0.02507 19 1PY 0.06767 0.39309 0.34609 -0.46633 0.02609 20 1PZ -0.00575 -0.03088 -0.03046 0.04556 0.14618 21 9 H 1S -0.00385 -0.00016 -0.00176 0.00215 0.04106 22 10 H 1S -0.00800 -0.00584 0.00459 0.00487 -0.02945 23 11 C 1S 0.00915 -0.00004 0.00431 0.00579 -0.00311 24 1PX -0.00195 0.00662 0.01039 0.01065 0.00757 25 1PY 0.00383 -0.00628 -0.01221 0.01736 -0.00774 26 1PZ 0.00498 0.00627 0.00396 0.00014 -0.00845 27 12 H 1S -0.00045 -0.00161 -0.00379 0.00189 0.00795 28 13 H 1S 0.00894 0.03627 0.02947 -0.04840 -0.00417 29 14 C 1S 0.03287 -0.02270 0.00739 0.01466 -0.01529 30 1PX -0.03023 -0.00672 -0.02201 0.01604 0.01368 31 1PY 0.05193 -0.01596 0.01601 0.00096 -0.01874 32 1PZ -0.01596 0.01130 -0.00227 -0.01016 0.00684 33 15 H 1S 0.00235 0.00057 -0.00332 -0.00145 0.00953 34 16 H 1S -0.01101 0.00967 -0.00075 -0.00545 0.00491 16 17 18 19 20 16 7 H 1S 0.86798 17 8 C 1S -0.02031 1.08176 18 1PX 0.01854 0.04520 1.05373 19 1PY -0.02247 -0.00928 0.00681 0.98993 20 1PZ 0.00531 0.01068 -0.02102 -0.01997 1.13077 21 9 H 1S 0.00898 0.50235 0.25399 -0.10168 0.79625 22 10 H 1S -0.00879 0.50835 0.66913 0.08197 -0.50376 23 11 C 1S 0.03288 0.20019 -0.24373 -0.34590 -0.11790 24 1PX 0.03020 0.21014 -0.13393 -0.33464 -0.12111 25 1PY 0.05195 0.36603 -0.36005 -0.45937 -0.18550 26 1PZ 0.01596 0.12922 -0.12673 -0.19245 0.00720 27 12 H 1S 0.00235 0.00030 0.00098 0.00636 0.00801 28 13 H 1S -0.01101 -0.01011 0.01047 0.00311 0.00170 29 14 C 1S 0.00915 -0.00373 0.00568 0.00299 -0.00951 30 1PX 0.00195 -0.00562 0.01580 0.01826 -0.00456 31 1PY 0.00383 -0.00607 -0.00742 0.01372 0.01157 32 1PZ -0.00498 -0.01209 -0.00723 0.00462 0.00092 33 15 H 1S -0.00045 -0.00902 0.00386 0.01295 0.00688 34 16 H 1S 0.00894 0.03533 -0.03326 -0.05111 -0.01382 21 22 23 24 25 21 9 H 1S 0.86095 22 10 H 1S 0.02185 0.86747 23 11 C 1S 0.00228 -0.00942 1.08550 24 1PX -0.00767 0.00299 0.01504 1.00758 25 1PY -0.00112 -0.00845 -0.03554 -0.03968 1.03958 26 1PZ -0.00846 -0.00447 -0.02750 0.02914 -0.03516 27 12 H 1S 0.06110 -0.01284 0.50645 -0.07850 0.00686 28 13 H 1S -0.01439 0.00502 0.51236 0.41683 -0.68736 29 14 C 1S -0.00161 0.03355 0.20059 -0.40142 0.01650 30 1PX -0.00449 0.05798 0.40138 -0.60104 0.00784 31 1PY 0.00536 -0.00131 0.01669 -0.00817 0.08800 32 1PZ -0.00143 -0.01730 -0.18185 0.31595 -0.00245 33 15 H 1S 0.01038 0.00579 0.00274 0.00587 0.00614 34 16 H 1S 0.00232 -0.01137 -0.00980 0.00539 -0.00662 26 27 28 29 30 26 1PZ 1.11258 27 12 H 1S -0.84297 0.86756 28 13 H 1S 0.25541 0.01557 0.87796 29 14 C 1S 0.18182 0.00274 -0.00979 1.08550 30 1PX 0.31589 -0.00588 -0.00537 -0.01502 1.00753 31 1PY 0.00261 0.00614 -0.00663 -0.03554 0.03966 32 1PZ -0.06743 0.00809 0.00638 0.02749 0.02912 33 15 H 1S -0.00808 0.06390 -0.00652 0.50642 0.07858 34 16 H 1S -0.00638 -0.00652 -0.00374 0.51237 -0.41646 31 32 33 34 31 1PY 1.03965 32 1PZ 0.03519 1.11259 33 15 H 1S 0.00704 0.84298 0.86756 34 16 H 1S -0.68765 -0.25523 0.01558 0.87796 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08177 2 1PX 0.00000 1.05375 3 1PY 0.00000 0.00000 0.98992 4 1PZ 0.00000 0.00000 0.00000 1.13075 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86093 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 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0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86798 17 8 C 1S 0.00000 1.08176 18 1PX 0.00000 0.00000 1.05373 19 1PY 0.00000 0.00000 0.00000 0.98993 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13077 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86095 22 10 H 1S 0.00000 0.86747 23 11 C 1S 0.00000 0.00000 1.08550 24 1PX 0.00000 0.00000 0.00000 1.00758 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03958 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 1.11258 27 12 H 1S 0.00000 0.86756 28 13 H 1S 0.00000 0.00000 0.87796 29 14 C 1S 0.00000 0.00000 0.00000 1.08550 30 1PX 0.00000 0.00000 0.00000 0.00000 1.00753 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 1.03965 32 1PZ 0.00000 1.11259 33 15 H 1S 0.00000 0.00000 0.86756 34 16 H 1S 0.00000 0.00000 0.00000 0.87796 Gross orbital populations: 1 1 1 C 1S 1.08177 2 1PX 1.05375 3 1PY 0.98992 4 1PZ 1.13075 5 2 H 1S 0.86093 6 3 H 1S 0.86747 7 4 C 1S 1.10972 8 1PX 0.99960 9 1PY 1.02896 10 1PZ 1.01836 11 5 H 1S 0.86797 12 6 C 1S 1.10972 13 1PX 0.99956 14 1PY 1.02900 15 1PZ 1.01836 16 7 H 1S 0.86798 17 8 C 1S 1.08176 18 1PX 1.05373 19 1PY 0.98993 20 1PZ 1.13077 21 9 H 1S 0.86095 22 10 H 1S 0.86747 23 11 C 1S 1.08550 24 1PX 1.00758 25 1PY 1.03958 26 1PZ 1.11258 27 12 H 1S 0.86756 28 13 H 1S 0.87796 29 14 C 1S 1.08550 30 1PX 1.00753 31 1PY 1.03965 32 1PZ 1.11259 33 15 H 1S 0.86756 34 16 H 1S 0.87796 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256193 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860934 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867467 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156645 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867973 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156641 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867979 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256198 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860945 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867466 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245247 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867564 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877962 0.000000 0.000000 0.000000 14 C 0.000000 4.245264 0.000000 0.000000 15 H 0.000000 0.000000 0.867561 0.000000 16 H 0.000000 0.000000 0.000000 0.877962 Mulliken charges: 1 1 C -0.256193 2 H 0.139066 3 H 0.132533 4 C -0.156645 5 H 0.132027 6 C -0.156641 7 H 0.132021 8 C -0.256198 9 H 0.139055 10 H 0.132534 11 C -0.245247 12 H 0.132436 13 H 0.122038 14 C -0.245264 15 H 0.132439 16 H 0.122038 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015406 4 C -0.024618 6 C -0.024620 8 C 0.015390 11 C 0.009228 14 C 0.009213 APT charges: 1 1 C -0.292127 2 H 0.132869 3 H 0.134519 4 C -0.129132 5 H 0.139669 6 C -0.129111 7 H 0.139655 8 C -0.292148 9 H 0.132878 10 H 0.134515 11 C -0.217271 12 H 0.117540 13 H 0.113929 14 C -0.217280 15 H 0.117539 16 H 0.113930 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024739 4 C 0.010537 6 C 0.010544 8 C -0.024756 11 C 0.014198 14 C 0.014189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.3719 Z= 0.0001 Tot= 0.3719 N-N= 1.464412277430D+02 E-N=-2.509573501749D+02 KE=-2.116774119197D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074181 -1.102617 2 O -0.949921 -0.977653 3 O -0.943735 -0.961595 4 O -0.789548 -0.800002 5 O -0.765567 -0.783398 6 O -0.643676 -0.666765 7 O -0.613941 -0.609340 8 O -0.552648 -0.577854 9 O -0.528764 -0.535123 10 O -0.508131 -0.473778 11 O -0.486569 -0.479534 12 O -0.478264 -0.493972 13 O -0.472662 -0.473744 14 O -0.418428 -0.440399 15 O -0.411937 -0.427091 16 O -0.401298 -0.410098 17 O -0.345596 -0.370907 18 V 0.055739 -0.251851 19 V 0.151707 -0.185180 20 V 0.153762 -0.180242 21 V 0.169455 -0.180526 22 V 0.173646 -0.189198 23 V 0.182564 -0.194465 24 V 0.209040 -0.223874 25 V 0.213394 -0.229220 26 V 0.218693 -0.234944 27 V 0.224112 -0.217969 28 V 0.228372 -0.225510 29 V 0.233960 -0.211888 30 V 0.237619 -0.187495 31 V 0.239423 -0.235701 32 V 0.241701 -0.235102 33 V 0.244138 -0.229682 34 V 0.246817 -0.202487 Total kinetic energy from orbitals=-2.116774119197D+01 Exact polarizability: 59.569 0.006 39.689 2.193 0.001 28.852 Approx polarizability: 42.264 0.005 26.399 1.782 0.001 20.190 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.5164 -2.0108 -1.0904 0.0195 0.0210 0.2656 Low frequencies --- 119.3205 243.6034 343.2861 Diagonal vibrational polarizability: 3.6277433 1.9677324 6.5525290 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 -- 119.3204 243.6034 343.2861 Red. masses -- 1.7421 1.7374 1.8422 Frc consts -- 0.0146 0.0607 0.1279 IR Inten -- 0.8565 0.2429 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.14 -0.01 0.04 0.05 0.05 -0.01 -0.04 2 1 -0.30 0.02 0.24 -0.12 0.15 0.08 0.35 0.07 -0.16 3 1 0.15 0.05 0.38 0.05 0.01 0.16 -0.13 -0.12 -0.29 4 6 0.02 0.00 -0.09 0.00 0.02 0.06 -0.01 0.02 0.18 5 1 0.03 0.00 -0.26 0.00 0.03 0.13 -0.05 0.01 0.43 6 6 0.02 0.00 -0.09 0.00 0.02 -0.06 0.01 0.02 -0.18 7 1 0.03 0.00 -0.26 0.00 0.03 -0.13 0.05 0.01 -0.43 8 6 -0.02 -0.01 0.14 0.01 0.04 -0.05 -0.05 -0.01 0.04 9 1 -0.30 -0.02 0.24 0.12 0.15 -0.08 -0.35 0.07 0.16 10 1 0.15 -0.05 0.38 -0.05 0.01 -0.16 0.13 -0.12 0.29 11 6 0.01 0.04 -0.06 0.06 -0.05 0.13 -0.01 -0.01 -0.02 12 1 0.02 0.21 -0.06 0.25 -0.32 0.12 -0.01 0.03 -0.02 13 1 0.01 0.00 -0.19 0.04 0.03 0.44 0.01 -0.01 -0.05 14 6 0.01 -0.04 -0.06 -0.06 -0.05 -0.13 0.01 -0.01 0.02 15 1 0.02 -0.21 -0.06 -0.25 -0.32 -0.12 0.01 0.03 0.02 16 1 0.01 0.00 -0.19 -0.04 0.03 -0.44 -0.01 -0.01 0.05 4 5 6 A A A Frequencies -- 469.4791 480.0935 672.1862 Red. masses -- 2.7741 4.2416 1.7004 Frc consts -- 0.3603 0.5760 0.4527 IR Inten -- 7.2729 0.2508 43.5178 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 -0.01 0.27 0.00 0.04 -0.05 -0.05 -0.04 2 1 0.20 -0.09 -0.08 0.32 -0.07 0.03 -0.34 -0.01 0.08 3 1 -0.04 0.04 -0.17 0.24 0.02 0.01 0.11 0.07 0.20 4 6 0.11 -0.10 -0.01 0.01 0.19 -0.08 0.09 -0.12 0.00 5 1 0.03 -0.14 -0.05 -0.12 0.09 -0.24 0.01 -0.14 0.31 6 6 0.11 0.10 -0.01 -0.01 0.19 0.08 0.09 0.12 0.00 7 1 0.03 0.14 -0.05 0.12 0.09 0.24 0.01 0.14 0.31 8 6 0.05 0.09 -0.01 -0.27 0.00 -0.04 -0.05 0.05 -0.04 9 1 0.20 0.09 -0.08 -0.32 -0.07 -0.03 -0.34 0.01 0.08 10 1 -0.04 -0.04 -0.17 -0.24 0.02 -0.01 0.11 -0.07 0.20 11 6 -0.14 0.16 0.06 -0.04 -0.17 -0.05 -0.03 -0.01 -0.03 12 1 -0.31 0.38 0.05 -0.07 -0.29 -0.04 0.10 -0.28 -0.01 13 1 -0.05 0.13 -0.22 0.13 -0.04 0.01 0.00 0.09 0.27 14 6 -0.14 -0.16 0.06 0.04 -0.17 0.05 -0.03 0.01 -0.03 15 1 -0.31 -0.38 0.05 0.07 -0.29 0.04 0.10 0.28 -0.01 16 1 -0.05 -0.13 -0.22 -0.13 -0.04 -0.01 0.00 -0.09 0.27 7 8 9 A A A Frequencies -- 763.9055 806.1725 918.5077 Red. masses -- 1.3114 1.3467 2.3141 Frc consts -- 0.4509 0.5157 1.1503 IR Inten -- 31.2704 6.5377 18.5089 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 0.04 -0.01 -0.09 0.12 -0.02 -0.01 2 1 -0.13 -0.11 0.05 -0.33 0.10 0.06 -0.01 0.07 0.03 3 1 0.13 0.08 0.11 0.25 -0.02 0.27 0.23 -0.03 0.17 4 6 -0.03 0.05 -0.07 0.00 0.03 0.02 -0.05 0.12 0.01 5 1 -0.05 0.07 0.57 -0.05 0.01 0.24 -0.02 0.12 -0.04 6 6 -0.03 -0.05 -0.07 0.00 0.03 -0.02 -0.05 -0.12 0.01 7 1 -0.05 -0.07 0.57 0.05 0.01 -0.24 -0.02 -0.12 -0.04 8 6 0.03 -0.02 -0.03 -0.04 -0.01 0.09 0.12 0.02 -0.01 9 1 -0.13 0.11 0.05 0.33 0.10 -0.06 -0.01 -0.07 0.03 10 1 0.13 -0.08 0.11 -0.25 -0.03 -0.27 0.23 0.03 0.17 11 6 0.01 0.01 0.05 -0.01 -0.04 0.05 -0.09 0.13 -0.04 12 1 -0.15 0.16 0.04 -0.05 0.29 0.03 0.17 -0.21 -0.02 13 1 0.03 -0.04 -0.17 0.01 -0.11 -0.25 -0.10 0.24 0.44 14 6 0.01 -0.01 0.05 0.01 -0.04 -0.05 -0.09 -0.13 -0.04 15 1 -0.15 -0.16 0.04 0.05 0.29 -0.03 0.17 0.21 -0.02 16 1 0.03 0.04 -0.17 -0.01 -0.11 0.25 -0.10 -0.24 0.44 10 11 12 A A A Frequencies -- 929.1515 942.4275 960.6616 Red. masses -- 1.6643 1.5033 1.9431 Frc consts -- 0.8465 0.7867 1.0565 IR Inten -- 5.9407 4.4332 0.6194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 0.03 -0.03 0.00 0.11 0.09 -0.04 -0.01 2 1 0.05 0.20 -0.04 0.32 -0.10 -0.03 -0.02 0.12 0.01 3 1 -0.15 -0.03 -0.09 -0.22 0.03 -0.22 0.15 -0.23 0.14 4 6 -0.01 0.05 0.06 0.02 -0.01 -0.08 0.00 -0.05 0.11 5 1 0.05 0.06 -0.48 0.00 0.00 0.34 -0.01 -0.09 -0.54 6 6 0.01 0.05 -0.06 0.02 0.01 -0.08 0.00 -0.05 -0.11 7 1 -0.05 0.06 0.48 0.00 0.00 0.34 0.01 -0.09 0.54 8 6 0.08 0.03 -0.03 -0.03 0.00 0.11 -0.09 -0.04 0.01 9 1 -0.05 0.20 0.04 0.32 0.10 -0.03 0.02 0.12 -0.01 10 1 0.15 -0.03 0.09 -0.22 -0.03 -0.22 -0.15 -0.23 -0.14 11 6 0.07 -0.10 0.03 -0.02 0.01 -0.05 -0.07 0.10 0.05 12 1 -0.05 0.20 0.02 0.34 0.02 -0.06 0.02 0.07 0.02 13 1 0.11 -0.14 -0.29 -0.13 -0.01 0.14 -0.15 0.05 0.12 14 6 -0.06 -0.10 -0.03 -0.02 -0.01 -0.05 0.07 0.10 -0.05 15 1 0.05 0.20 -0.02 0.34 -0.02 -0.06 -0.02 0.07 -0.02 16 1 -0.11 -0.14 0.29 -0.13 0.01 0.14 0.15 0.05 -0.12 13 14 15 A A A Frequencies -- 995.0343 1027.9481 1071.6973 Red. masses -- 1.9165 2.1215 2.0043 Frc consts -- 1.1180 1.3208 1.3563 IR Inten -- 15.7985 9.1574 0.9109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.02 -0.02 -0.10 -0.10 0.01 0.05 0.01 0.11 2 1 -0.04 0.03 -0.03 -0.05 -0.17 0.01 0.29 0.33 -0.05 3 1 -0.15 0.01 -0.09 -0.13 -0.42 -0.02 -0.09 -0.30 -0.07 4 6 0.05 0.08 0.00 -0.04 0.15 -0.03 0.02 -0.05 -0.11 5 1 0.32 0.23 0.03 -0.24 0.01 0.03 0.01 -0.04 0.21 6 6 0.05 -0.08 0.00 0.04 0.15 0.03 -0.02 -0.05 0.11 7 1 0.32 -0.23 0.03 0.24 0.01 -0.03 -0.01 -0.04 -0.21 8 6 -0.14 -0.02 -0.02 0.10 -0.10 -0.01 -0.05 0.01 -0.11 9 1 -0.04 -0.03 -0.03 0.05 -0.17 -0.01 -0.29 0.33 0.06 10 1 -0.15 -0.01 -0.09 0.13 -0.42 0.02 0.09 -0.30 0.07 11 6 0.05 0.10 0.02 -0.06 0.01 0.03 -0.02 0.02 0.12 12 1 -0.04 -0.05 0.02 0.03 -0.02 0.01 -0.08 0.28 0.08 13 1 0.41 0.30 0.05 -0.35 -0.17 0.09 -0.01 -0.04 -0.13 14 6 0.05 -0.10 0.02 0.06 0.01 -0.03 0.02 0.02 -0.12 15 1 -0.04 0.05 0.02 -0.03 -0.02 -0.01 0.08 0.28 -0.08 16 1 0.41 -0.30 0.05 0.36 -0.17 -0.09 0.01 -0.04 0.13 16 17 18 A A A Frequencies -- 1108.9252 1122.2789 1156.1841 Red. masses -- 1.1195 1.2311 1.1446 Frc consts -- 0.8111 0.9136 0.9015 IR Inten -- 4.2282 1.7842 0.9643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.04 -0.04 0.03 -0.05 -0.03 -0.05 -0.03 2 1 -0.08 -0.46 0.05 -0.09 0.17 -0.04 -0.10 0.05 -0.01 3 1 0.03 0.35 -0.02 -0.02 -0.37 0.04 -0.01 -0.48 0.07 4 6 0.00 0.02 0.05 -0.01 0.00 -0.01 0.03 0.03 -0.01 5 1 0.09 0.06 -0.11 0.14 0.10 0.01 0.23 0.14 0.02 6 6 0.00 -0.02 0.05 0.01 0.00 0.01 0.03 -0.03 -0.01 7 1 0.09 -0.06 -0.11 -0.14 0.10 -0.01 0.23 -0.14 0.02 8 6 -0.02 0.01 -0.04 0.04 0.03 0.05 -0.03 0.05 -0.03 9 1 -0.08 0.46 0.05 0.09 0.17 0.04 -0.10 -0.05 -0.01 10 1 0.03 -0.35 -0.02 0.02 -0.37 -0.04 -0.01 0.48 0.07 11 6 0.01 0.01 0.00 -0.07 -0.02 -0.02 0.00 -0.01 0.03 12 1 0.26 0.18 -0.02 -0.27 -0.24 0.01 0.17 0.19 0.01 13 1 -0.13 -0.07 0.01 0.32 0.22 0.03 -0.28 -0.16 0.02 14 6 0.01 -0.01 0.00 0.07 -0.02 0.02 0.00 0.01 0.03 15 1 0.26 -0.18 -0.02 0.27 -0.24 -0.01 0.17 -0.19 0.01 16 1 -0.13 0.07 0.01 -0.32 0.22 -0.03 -0.28 0.16 0.02 19 20 21 A A A Frequencies -- 1168.7584 1184.4662 1193.3047 Red. masses -- 1.2396 1.4376 1.3884 Frc consts -- 0.9977 1.1883 1.1648 IR Inten -- 0.1086 1.4540 0.1890 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.02 0.01 -0.03 -0.01 -0.02 0.07 -0.05 2 1 -0.02 -0.26 0.04 -0.07 0.49 -0.04 -0.04 0.46 -0.08 3 1 -0.03 0.01 -0.04 0.01 -0.16 0.04 0.03 0.17 0.01 4 6 -0.01 0.02 0.01 0.00 0.00 -0.02 -0.02 -0.04 -0.01 5 1 -0.34 -0.20 -0.03 -0.32 -0.20 0.00 -0.17 -0.11 -0.01 6 6 0.01 0.02 -0.01 0.00 0.00 0.02 -0.02 0.04 -0.01 7 1 0.34 -0.20 0.03 0.32 -0.20 0.00 -0.17 0.11 -0.01 8 6 -0.01 -0.05 -0.02 -0.01 -0.03 0.01 -0.02 -0.07 -0.05 9 1 0.02 -0.26 -0.04 0.07 0.49 0.04 -0.04 -0.46 -0.08 10 1 0.03 0.01 0.04 -0.01 -0.16 -0.04 0.03 -0.17 0.01 11 6 0.05 0.04 0.05 0.08 0.01 -0.11 0.03 0.06 0.06 12 1 -0.15 0.04 0.06 0.22 -0.04 -0.09 0.36 0.25 0.02 13 1 0.42 0.23 -0.07 0.03 0.04 0.04 -0.07 -0.02 0.04 14 6 -0.05 0.04 -0.05 -0.08 0.01 0.11 0.03 -0.06 0.06 15 1 0.15 0.04 -0.06 -0.22 -0.04 0.09 0.36 -0.25 0.02 16 1 -0.42 0.23 0.07 -0.03 0.04 -0.04 -0.07 0.02 0.04 22 23 24 A A A Frequencies -- 1225.9945 1268.1822 1269.7426 Red. masses -- 1.0649 1.0977 1.1222 Frc consts -- 0.9431 1.0401 1.0660 IR Inten -- 0.9959 58.6826 0.0171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.06 -0.01 -0.02 -0.07 0.00 -0.02 2 1 0.03 0.23 -0.06 0.45 -0.03 -0.18 0.46 -0.04 -0.18 3 1 0.01 0.31 -0.03 0.26 0.04 0.41 0.25 0.04 0.41 4 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.23 -0.15 -0.01 0.03 0.01 0.00 -0.06 -0.03 0.00 6 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.23 -0.15 0.01 0.03 -0.01 0.00 0.06 -0.03 0.00 8 6 0.02 0.00 0.01 -0.06 0.01 -0.02 0.07 0.00 0.02 9 1 -0.03 0.23 0.06 0.46 0.03 -0.18 -0.45 -0.04 0.18 10 1 -0.01 0.31 0.03 0.27 -0.04 0.42 -0.25 0.04 -0.40 11 6 -0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 -0.43 -0.20 0.06 0.01 -0.06 0.00 0.11 -0.03 0.00 13 1 -0.18 -0.10 0.02 -0.01 -0.03 -0.07 0.07 0.03 -0.07 14 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 15 1 0.43 -0.20 -0.06 0.01 0.06 0.00 -0.11 -0.03 0.00 16 1 0.18 -0.10 -0.02 -0.01 0.03 -0.08 -0.07 0.03 0.07 25 26 27 A A A Frequencies -- 1283.4807 1289.0055 1293.2531 Red. masses -- 2.0731 1.1005 1.2391 Frc consts -- 2.0121 1.0774 1.2211 IR Inten -- 0.0369 19.3718 8.7681 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.10 0.00 0.01 0.01 0.00 0.01 0.04 0.00 2 1 0.07 0.04 -0.04 -0.07 0.02 0.02 -0.06 -0.10 0.04 3 1 0.10 -0.09 0.12 -0.04 0.02 -0.07 -0.03 -0.10 -0.04 4 6 0.00 0.03 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 5 1 0.38 0.26 0.03 -0.02 -0.02 0.00 0.01 0.00 0.00 6 6 0.00 0.03 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 7 1 -0.38 0.26 -0.03 0.02 -0.02 0.00 0.01 0.00 0.00 8 6 -0.03 -0.10 0.00 -0.01 0.01 0.00 0.01 -0.04 0.00 9 1 -0.07 0.04 0.04 0.07 0.02 -0.02 -0.06 0.10 0.04 10 1 -0.10 -0.09 -0.13 0.04 0.02 0.07 -0.03 0.10 -0.04 11 6 0.17 0.08 0.00 -0.03 0.04 0.04 0.00 0.08 0.03 12 1 -0.33 -0.24 0.05 0.27 -0.41 0.01 0.17 -0.48 0.02 13 1 -0.09 -0.10 -0.10 0.04 -0.10 -0.48 -0.11 -0.15 -0.41 14 6 -0.17 0.08 0.00 0.03 0.04 -0.04 0.00 -0.08 0.03 15 1 0.33 -0.24 -0.05 -0.27 -0.41 -0.01 0.17 0.48 0.02 16 1 0.09 -0.10 0.10 -0.04 -0.10 0.48 -0.11 0.15 -0.41 28 29 30 A A A Frequencies -- 1308.1927 1323.8285 1344.8652 Red. masses -- 1.8248 1.2997 1.7431 Frc consts -- 1.8400 1.3420 1.8575 IR Inten -- 11.6467 3.9951 25.1807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 -0.01 0.01 -0.07 0.02 0.02 0.15 -0.02 2 1 0.05 -0.26 0.02 0.00 0.24 -0.03 0.02 -0.31 0.03 3 1 -0.01 -0.21 0.05 -0.01 0.32 -0.06 0.03 -0.39 0.09 4 6 -0.01 -0.06 0.00 -0.05 -0.04 -0.01 0.00 -0.05 0.00 5 1 -0.05 -0.06 -0.01 0.35 0.22 0.03 -0.21 -0.17 -0.02 6 6 -0.01 0.06 0.00 -0.05 0.04 -0.01 0.00 -0.05 0.00 7 1 -0.05 0.06 -0.01 0.35 -0.22 0.03 0.21 -0.17 0.02 8 6 -0.02 -0.14 -0.01 0.01 0.07 0.02 -0.02 0.15 0.02 9 1 0.05 0.26 0.02 0.00 -0.24 -0.03 -0.02 -0.31 -0.03 10 1 -0.01 0.21 0.05 0.00 -0.32 -0.06 -0.03 -0.39 -0.09 11 6 0.08 0.08 -0.03 0.05 0.03 -0.01 0.08 -0.01 -0.01 12 1 -0.37 0.07 0.00 -0.21 -0.11 0.01 -0.16 -0.12 0.02 13 1 -0.28 -0.04 0.35 -0.27 -0.15 0.04 -0.24 -0.19 -0.06 14 6 0.08 -0.08 -0.03 0.05 -0.03 -0.01 -0.08 -0.01 0.01 15 1 -0.37 -0.07 0.00 -0.21 0.11 0.01 0.16 -0.12 -0.02 16 1 -0.28 0.04 0.34 -0.27 0.15 0.04 0.24 -0.19 0.06 31 32 33 A A A Frequencies -- 1354.3466 1801.1616 2663.6670 Red. masses -- 2.0050 9.2580 1.0776 Frc consts -- 2.1668 17.6960 4.5049 IR Inten -- 1.0878 0.6451 1.2980 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.09 0.00 -0.06 -0.03 0.00 -0.01 0.01 0.04 2 1 0.03 -0.07 0.01 -0.04 -0.11 0.07 -0.16 -0.05 -0.38 3 1 0.05 -0.13 0.05 -0.02 -0.19 -0.06 0.30 -0.03 -0.18 4 6 -0.09 -0.14 -0.01 0.60 0.07 0.04 0.00 0.00 0.00 5 1 0.44 0.24 0.03 0.10 -0.23 0.00 -0.01 0.01 0.00 6 6 -0.09 0.14 -0.01 -0.60 0.07 -0.04 0.00 0.00 0.00 7 1 0.45 -0.24 0.03 -0.10 -0.23 0.00 0.01 0.01 0.00 8 6 0.07 -0.09 0.00 0.06 -0.03 0.00 0.01 0.01 -0.04 9 1 0.03 0.07 0.01 0.04 -0.11 -0.07 0.15 -0.05 0.37 10 1 0.05 0.13 0.05 0.02 -0.19 0.06 -0.29 -0.03 0.18 11 6 -0.06 -0.04 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 12 1 0.18 0.11 -0.01 0.01 0.00 0.00 -0.02 -0.02 -0.36 13 1 0.31 0.18 0.00 0.03 0.02 0.01 -0.14 0.23 -0.06 14 6 -0.06 0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 15 1 0.18 -0.11 -0.01 -0.01 0.00 0.00 0.02 -0.02 0.37 16 1 0.31 -0.18 0.00 -0.03 0.02 -0.01 0.14 0.24 0.06 34 35 36 A A A Frequencies -- 2665.5640 2678.0109 2686.5338 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5223 4.5900 4.6339 IR Inten -- 26.6379 10.4305 77.5088 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.05 0.01 -0.01 -0.04 0.01 -0.01 -0.02 2 1 0.18 0.06 0.44 0.12 0.04 0.29 0.08 0.02 0.17 3 1 -0.35 0.03 0.21 -0.28 0.03 0.17 -0.20 0.02 0.13 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 8 6 0.01 0.01 -0.05 -0.01 -0.01 0.04 0.01 0.01 -0.02 9 1 0.18 -0.06 0.45 -0.12 0.03 -0.29 0.08 -0.02 0.17 10 1 -0.35 -0.03 0.22 0.28 0.03 -0.17 -0.21 -0.02 0.13 11 6 0.01 -0.01 0.02 0.01 -0.02 0.04 -0.02 0.03 -0.04 12 1 -0.01 -0.01 -0.24 -0.02 -0.03 -0.39 0.02 0.03 0.39 13 1 -0.10 0.17 -0.04 -0.18 0.30 -0.08 0.25 -0.42 0.11 14 6 0.01 0.01 0.02 -0.01 -0.02 -0.04 -0.02 -0.03 -0.04 15 1 -0.01 0.01 -0.23 0.02 -0.03 0.39 0.01 -0.03 0.39 16 1 -0.10 -0.17 -0.04 0.18 0.31 0.08 0.25 0.42 0.11 37 38 39 A A A Frequencies -- 2738.5964 2740.0402 2743.7105 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6284 4.6403 4.6334 IR Inten -- 57.9166 2.5239 25.2014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 2 1 0.15 0.06 0.45 -0.15 -0.06 -0.44 0.01 0.00 0.04 3 1 0.42 -0.05 -0.30 -0.41 0.05 0.29 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 -0.04 0.06 0.00 0.06 -0.09 0.00 0.01 -0.02 0.00 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.03 -0.06 0.00 -0.06 -0.09 0.00 -0.01 -0.02 0.00 8 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 9 1 0.15 -0.06 0.43 0.15 -0.06 0.45 -0.01 0.00 -0.04 10 1 0.41 0.05 -0.29 0.42 0.05 -0.30 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 0.02 12 1 0.00 0.00 -0.05 0.00 0.00 0.01 -0.04 0.00 -0.45 13 1 0.05 -0.09 0.03 0.02 -0.04 0.01 0.26 -0.44 0.14 14 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.03 -0.02 15 1 0.00 0.00 -0.04 0.00 0.00 -0.01 0.04 0.00 0.46 16 1 0.05 0.09 0.03 -0.02 -0.03 -0.01 -0.27 -0.44 -0.15 40 41 42 A A A Frequencies -- 2745.9313 2747.7726 2759.7002 Red. masses -- 1.0664 1.0551 1.0771 Frc consts -- 4.7374 4.6938 4.8331 IR Inten -- 83.0181 25.7945 48.9800 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 2 1 0.00 0.00 0.00 0.04 0.01 0.10 -0.02 -0.01 -0.06 3 1 0.04 0.00 -0.03 0.05 0.00 -0.04 -0.08 0.01 0.05 4 6 -0.03 0.04 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 5 1 0.36 -0.56 0.02 0.11 -0.18 0.01 -0.37 0.59 -0.03 6 6 -0.03 -0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 7 1 0.36 0.57 0.03 0.11 0.18 0.01 0.37 0.59 0.03 8 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 9 1 0.00 0.00 0.00 0.04 -0.01 0.10 0.02 -0.01 0.06 10 1 0.04 0.00 -0.03 0.05 0.00 -0.04 0.08 0.01 -0.05 11 6 -0.01 0.01 0.01 0.02 -0.02 -0.03 0.00 0.00 0.00 12 1 -0.01 0.00 -0.17 0.04 0.01 0.51 0.00 0.00 -0.02 13 1 0.07 -0.12 0.04 -0.21 0.35 -0.12 0.01 -0.02 0.01 14 6 -0.01 -0.01 0.01 0.02 0.02 -0.03 0.00 0.00 0.00 15 1 -0.01 0.00 -0.16 0.04 -0.01 0.50 0.00 0.00 0.02 16 1 0.07 0.11 0.04 -0.21 -0.35 -0.12 -0.01 -0.02 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.09002 397.39408 709.21388 X 1.00000 0.00024 0.00247 Y -0.00024 1.00000 0.00000 Z -0.00247 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22609 0.21795 0.12213 Rotational constants (GHZ): 4.71101 4.54144 2.54471 Zero-point vibrational energy 356540.8 (Joules/Mol) 85.21530 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.68 350.49 493.91 675.47 690.75 (Kelvin) 967.12 1099.09 1159.90 1321.53 1336.84 1355.94 1382.18 1431.63 1478.99 1541.93 1595.49 1614.71 1663.49 1681.58 1704.18 1716.90 1763.93 1824.63 1826.87 1846.64 1854.59 1860.70 1882.20 1904.69 1934.96 1948.60 2591.47 3832.42 3835.15 3853.06 3865.32 3940.22 3942.30 3947.58 3950.78 3953.43 3970.59 Zero-point correction= 0.135799 (Hartree/Particle) Thermal correction to Energy= 0.141495 Thermal correction to Enthalpy= 0.142439 Thermal correction to Gibbs Free Energy= 0.106832 Sum of electronic and zero-point Energies= 0.129614 Sum of electronic and thermal Energies= 0.135310 Sum of electronic and thermal Enthalpies= 0.136254 Sum of electronic and thermal Free Energies= 0.100647 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.906 74.942 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.944 9.630 Vibration 1 0.609 1.933 3.111 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 0.725638D-49 -49.139280 -113.147374 Total V=0 0.210813D+14 13.323897 30.679406 Vib (Bot) 0.211070D-61 -61.675574 -142.013256 Vib (Bot) 1 0.171295D+01 0.233744 0.538216 Vib (Bot) 2 0.803588D+00 -0.094966 -0.218668 Vib (Bot) 3 0.539778D+00 -0.267785 -0.616598 Vib (Bot) 4 0.359437D+00 -0.444377 -1.023216 Vib (Bot) 5 0.348335D+00 -0.458003 -1.054591 Vib (V=0) 0.613201D+01 0.787603 1.813523 Vib (V=0) 1 0.228443D+01 0.358778 0.826117 Vib (V=0) 2 0.144644D+01 0.160301 0.369107 Vib (V=0) 3 0.123577D+01 0.091938 0.211696 Vib (V=0) 4 0.111579D+01 0.047582 0.109561 Vib (V=0) 5 0.110937D+01 0.045078 0.103796 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117624D+06 5.070496 11.675249 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004754 -0.000014487 -0.000028649 2 1 0.000005676 0.000003564 0.000020772 3 1 0.000002705 0.000001241 -0.000000605 4 6 0.000028112 0.000005314 0.000015005 5 1 -0.000022847 -0.000011875 -0.000005725 6 6 0.000007777 0.000002062 0.000009234 7 1 -0.000019526 0.000008440 -0.000001756 8 6 0.000006770 0.000025302 -0.000039829 9 1 0.000007134 -0.000004930 0.000011964 10 1 0.000009643 -0.000016434 0.000007296 11 6 -0.000002227 0.000005728 0.000059081 12 1 -0.000001437 -0.000006773 -0.000025316 13 1 -0.000015151 -0.000005494 -0.000009611 14 6 0.000009577 -0.000003690 -0.000025413 15 1 -0.000003765 -0.000000269 0.000011933 16 1 -0.000017195 0.000012300 0.000001617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059081 RMS 0.000016277 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026227 RMS 0.000007973 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 --- 0.02777 0.03063 0.03094 0.03285 0.03378 Eigenvalues --- 0.03419 0.03961 0.04497 0.05968 0.06622 Eigenvalues --- 0.06831 0.07626 0.07642 0.07833 0.09214 Eigenvalues --- 0.09507 0.10803 0.10837 0.14155 0.15159 Eigenvalues --- 0.15895 0.24478 0.24781 0.25342 0.25395 Eigenvalues --- 0.25457 0.25486 0.25958 0.27121 0.27345 Eigenvalues --- 0.27979 0.32126 0.36327 0.36527 0.38201 Eigenvalues --- 0.43745 0.71702 Angle between quadratic step and forces= 69.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014225 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09861 -0.00002 0.00000 -0.00010 -0.00010 2.09851 R2 2.09357 0.00000 0.00000 0.00001 0.00001 2.09358 R3 2.83617 0.00001 0.00000 0.00001 0.00001 2.83618 R4 2.90480 -0.00001 0.00000 0.00000 0.00000 2.90481 R5 2.05688 0.00003 0.00000 0.00010 0.00010 2.05698 R6 2.52647 0.00002 0.00000 0.00002 0.00002 2.52649 R7 2.05691 0.00002 0.00000 0.00007 0.00007 2.05698 R8 2.83615 0.00001 0.00000 0.00003 0.00003 2.83618 R9 2.09847 0.00001 0.00000 0.00004 0.00004 2.09851 R10 2.09368 -0.00002 0.00000 -0.00009 -0.00009 2.09358 R11 2.90484 -0.00002 0.00000 -0.00004 -0.00004 2.90481 R12 2.09188 0.00003 0.00000 0.00014 0.00014 2.09202 R13 2.08772 -0.00002 0.00000 -0.00007 -0.00007 2.08765 R14 2.90007 -0.00001 0.00000 -0.00007 -0.00007 2.90000 R15 2.09197 0.00001 0.00000 0.00005 0.00005 2.09202 R16 2.08773 -0.00002 0.00000 -0.00008 -0.00008 2.08765 A1 1.84904 0.00000 0.00000 -0.00004 -0.00004 1.84901 A2 1.89539 0.00001 0.00000 0.00014 0.00014 1.89553 A3 1.91682 0.00000 0.00000 0.00002 0.00002 1.91684 A4 1.92055 0.00000 0.00000 -0.00002 -0.00002 1.92053 A5 1.91464 0.00000 0.00000 -0.00004 -0.00004 1.91460 A6 1.96380 -0.00001 0.00000 -0.00007 -0.00007 1.96373 A7 2.00585 0.00000 0.00000 -0.00002 -0.00002 2.00583 A8 2.15377 0.00000 0.00000 0.00008 0.00008 2.15385 A9 2.12346 0.00000 0.00000 -0.00006 -0.00006 2.12340 A10 2.12342 0.00000 0.00000 -0.00002 -0.00002 2.12340 A11 2.15387 -0.00001 0.00000 -0.00002 -0.00002 2.15385 A12 2.00578 0.00001 0.00000 0.00005 0.00005 2.00583 A13 1.89555 0.00000 0.00000 -0.00002 -0.00002 1.89553 A14 1.92044 0.00001 0.00000 0.00010 0.00010 1.92053 A15 1.96383 0.00000 0.00000 -0.00009 -0.00009 1.96373 A16 1.84887 0.00000 0.00000 0.00014 0.00014 1.84901 A17 1.91693 -0.00001 0.00000 -0.00009 -0.00009 1.91684 A18 1.91462 0.00000 0.00000 -0.00002 -0.00002 1.91460 A19 1.91189 0.00000 0.00000 -0.00005 -0.00005 1.91183 A20 1.92145 -0.00001 0.00000 0.00002 0.00002 1.92148 A21 1.93514 0.00001 0.00000 0.00007 0.00007 1.93521 A22 1.85607 0.00000 0.00000 -0.00008 -0.00008 1.85599 A23 1.91309 -0.00001 0.00000 -0.00007 -0.00007 1.91302 A24 1.92454 0.00000 0.00000 0.00010 0.00010 1.92465 A25 1.93523 0.00001 0.00000 -0.00002 -0.00002 1.93521 A26 1.91190 0.00000 0.00000 -0.00006 -0.00006 1.91183 A27 1.92146 0.00000 0.00000 0.00001 0.00001 1.92148 A28 1.91298 0.00000 0.00000 0.00004 0.00004 1.91302 A29 1.92465 0.00000 0.00000 -0.00001 -0.00001 1.92465 A30 1.85596 0.00000 0.00000 0.00003 0.00003 1.85599 D1 1.27804 0.00000 0.00000 -0.00036 -0.00036 1.27768 D2 -1.84766 0.00000 0.00000 -0.00022 -0.00022 -1.84788 D3 -0.73860 0.00000 0.00000 -0.00038 -0.00038 -0.73898 D4 2.41889 0.00000 0.00000 -0.00024 -0.00024 2.41865 D5 -2.87943 0.00000 0.00000 -0.00027 -0.00027 -2.87970 D6 0.27806 0.00000 0.00000 -0.00013 -0.00013 0.27793 D7 1.34176 0.00000 0.00000 0.00021 0.00021 1.34198 D8 -2.82787 0.00000 0.00000 0.00021 0.00021 -2.82766 D9 -0.79288 0.00000 0.00000 0.00022 0.00022 -0.79266 D10 -2.91589 0.00000 0.00000 0.00016 0.00016 -2.91573 D11 -0.80234 0.00000 0.00000 0.00016 0.00016 -0.80218 D12 1.23265 0.00000 0.00000 0.00017 0.00017 1.23282 D13 -0.77174 0.00000 0.00000 0.00006 0.00006 -0.77168 D14 1.34181 0.00000 0.00000 0.00006 0.00006 1.34187 D15 -2.90638 0.00000 0.00000 0.00007 0.00007 -2.90631 D16 3.13298 -0.00001 0.00000 -0.00001 -0.00001 3.13297 D17 -0.02582 0.00000 0.00000 0.00012 0.00012 -0.02570 D18 0.00833 0.00000 0.00000 0.00014 0.00014 0.00846 D19 3.13271 0.00000 0.00000 0.00026 0.00026 3.13297 D20 -1.84803 0.00000 0.00000 0.00015 0.00015 -1.84788 D21 2.41870 -0.00001 0.00000 -0.00005 -0.00005 2.41865 D22 0.27796 -0.00001 0.00000 -0.00003 -0.00003 0.27793 D23 1.27741 0.00001 0.00000 0.00027 0.00027 1.27768 D24 -0.73905 0.00000 0.00000 0.00007 0.00007 -0.73898 D25 -2.87979 0.00000 0.00000 0.00009 0.00009 -2.87970 D26 1.34204 0.00000 0.00000 -0.00017 -0.00017 1.34187 D27 -2.90603 0.00000 0.00000 -0.00029 -0.00029 -2.90631 D28 -0.77159 0.00000 0.00000 -0.00009 -0.00009 -0.77168 D29 -2.82734 0.00000 0.00000 -0.00032 -0.00032 -2.82766 D30 -0.79222 0.00000 0.00000 -0.00043 -0.00043 -0.79266 D31 1.34222 0.00000 0.00000 -0.00024 -0.00024 1.34198 D32 -0.80197 0.00000 0.00000 -0.00021 -0.00021 -0.80218 D33 1.23315 0.00000 0.00000 -0.00033 -0.00033 1.23282 D34 -2.91559 0.00000 0.00000 -0.00014 -0.00014 -2.91573 D35 1.03515 0.00000 0.00000 0.00012 0.00012 1.03526 D36 -1.07776 0.00000 0.00000 0.00018 0.00018 -1.07759 D37 -3.11525 0.00000 0.00000 0.00012 0.00012 -3.11513 D38 -1.07777 0.00000 0.00000 0.00018 0.00018 -1.07759 D39 3.09250 0.00000 0.00000 0.00024 0.00024 3.09275 D40 1.05501 0.00000 0.00000 0.00019 0.00019 1.05520 D41 -3.11539 0.00000 0.00000 0.00026 0.00026 -3.11513 D42 1.05488 0.00000 0.00000 0.00032 0.00032 1.05520 D43 -0.98261 0.00000 0.00000 0.00026 0.00026 -0.98235 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000614 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-1.923776D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1079 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5008 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5372 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0885 -DE/DX = 0.0 ! ! R6 R(4,6) 1.337 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5008 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1105 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1079 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5372 -DE/DX = 0.0 ! ! R12 R(11,12) 1.107 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1048 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5347 -DE/DX = 0.0 ! ! R15 R(14,15) 1.107 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1048 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9425 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5977 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.8255 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0396 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.7006 -DE/DX = 0.0 ! ! A6 A(4,1,14) 112.5175 -DE/DX = 0.0 ! ! A7 A(1,4,5) 114.9265 -DE/DX = 0.0 ! ! A8 A(1,4,6) 123.4019 -DE/DX = 0.0 ! ! A9 A(5,4,6) 121.6652 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.6632 -DE/DX = 0.0 ! ! A11 A(4,6,8) 123.4076 -DE/DX = 0.0 ! ! A12 A(7,6,8) 114.9226 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.607 -DE/DX = 0.0 ! ! A14 A(6,8,10) 110.0328 -DE/DX = 0.0 ! ! A15 A(6,8,11) 112.519 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.9326 -DE/DX = 0.0 ! ! A17 A(9,8,11) 109.8318 -DE/DX = 0.0 ! ! A18 A(10,8,11) 109.6995 -DE/DX = 0.0 ! ! A19 A(8,11,12) 109.5431 -DE/DX = 0.0 ! ! A20 A(8,11,13) 110.0912 -DE/DX = 0.0 ! ! A21 A(8,11,14) 110.8755 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3453 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6117 -DE/DX = 0.0 ! ! A24 A(13,11,14) 110.2682 -DE/DX = 0.0 ! ! A25 A(1,14,11) 110.8804 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.5435 -DE/DX = 0.0 ! ! A27 A(1,14,16) 110.0916 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6057 -DE/DX = 0.0 ! ! A29 A(11,14,16) 110.2745 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.3389 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 73.2262 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -105.863 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -42.3187 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 138.5921 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -164.9791 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 15.9316 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 76.8774 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -162.0249 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -45.4286 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -167.0683 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -45.9707 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 70.6256 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) -44.2174 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 76.8802 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -166.5234 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 179.5068 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -1.4793 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.4772 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 179.4911 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -105.8843 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 138.581 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) 15.9257 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 73.1902 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -42.3445 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -164.9997 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) 76.8932 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) -166.5032 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -44.2086 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -161.9947 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -45.391 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 76.9036 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -45.9494 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 70.6543 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -167.0511 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 59.3096 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -61.7513 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -178.4909 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) -61.7516 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 177.1874 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 60.4479 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -178.4989 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 60.4402 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 11:39:36 2018.