Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2520. 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 25-Jan-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures L ab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\final cyclohexadiene mo visuali thing pm6 opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultrafi ne pop=full ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.27106 0.72818 0.08043 H 2.23534 1.20862 0.22646 C 0.12066 1.41903 0.04885 H 0.08697 2.4997 0.15959 C 1.27134 -0.72768 -0.08045 H 2.23584 -1.20774 -0.22638 C 0.12121 -1.41901 -0.04885 H 0.08798 -2.49969 -0.15952 C -1.20194 -0.74803 0.18479 H -1.46153 -0.86601 1.25972 H -2.00137 -1.2667 -0.37908 C -1.20225 0.74758 -0.18481 H -1.46191 0.86544 -1.25965 H -2.00183 1.26595 0.37911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 estimate D2E/DX2 ! ! R2 R(1,3) 1.3423 estimate D2E/DX2 ! ! R3 R(1,5) 1.4647 estimate D2E/DX2 ! ! R4 R(3,4) 1.0869 estimate D2E/DX2 ! ! R5 R(3,12) 1.5018 estimate D2E/DX2 ! ! R6 R(5,6) 1.0872 estimate D2E/DX2 ! ! R7 R(5,7) 1.3423 estimate D2E/DX2 ! ! R8 R(7,8) 1.0868 estimate D2E/DX2 ! ! R9 R(7,9) 1.5018 estimate D2E/DX2 ! ! R10 R(9,10) 1.1121 estimate D2E/DX2 ! ! R11 R(9,11) 1.1073 estimate D2E/DX2 ! ! R12 R(9,12) 1.5406 estimate D2E/DX2 ! ! R13 R(12,13) 1.112 estimate D2E/DX2 ! ! R14 R(12,14) 1.1073 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.4034 estimate D2E/DX2 ! ! A2 A(2,1,5) 116.9887 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.6078 estimate D2E/DX2 ! ! A4 A(1,3,4) 122.4069 estimate D2E/DX2 ! ! A5 A(1,3,12) 121.904 estimate D2E/DX2 ! ! A6 A(4,3,12) 115.6637 estimate D2E/DX2 ! ! A7 A(1,5,6) 116.9876 estimate D2E/DX2 ! ! A8 A(1,5,7) 120.6082 estimate D2E/DX2 ! ! A9 A(6,5,7) 122.4041 estimate D2E/DX2 ! ! A10 A(5,7,8) 122.4059 estimate D2E/DX2 ! ! A11 A(5,7,9) 121.9014 estimate D2E/DX2 ! ! A12 A(8,7,9) 115.6673 estimate D2E/DX2 ! ! A13 A(7,9,10) 107.976 estimate D2E/DX2 ! ! A14 A(7,9,11) 110.3395 estimate D2E/DX2 ! ! A15 A(7,9,12) 113.3641 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.9025 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.5622 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4162 estimate D2E/DX2 ! ! A19 A(3,12,9) 113.3613 estimate D2E/DX2 ! ! A20 A(3,12,13) 107.9798 estimate D2E/DX2 ! ! A21 A(3,12,14) 110.3377 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.5615 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.4168 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.9036 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.4947 estimate D2E/DX2 ! ! D2 D(2,1,3,12) 178.5805 estimate D2E/DX2 ! ! D3 D(5,1,3,4) -179.6578 estimate D2E/DX2 ! ! D4 D(5,1,3,12) -1.572 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -10.94 estimate D2E/DX2 ! ! D6 D(2,1,5,7) 169.1971 estimate D2E/DX2 ! ! D7 D(3,1,5,6) 169.2045 estimate D2E/DX2 ! ! D8 D(3,1,5,7) -10.6584 estimate D2E/DX2 ! ! D9 D(1,3,12,9) 23.4394 estimate D2E/DX2 ! ! D10 D(1,3,12,13) -98.1359 estimate D2E/DX2 ! ! D11 D(1,3,12,14) 146.553 estimate D2E/DX2 ! ! D12 D(4,3,12,9) -158.3535 estimate D2E/DX2 ! ! D13 D(4,3,12,13) 80.0712 estimate D2E/DX2 ! ! D14 D(4,3,12,14) -35.2398 estimate D2E/DX2 ! ! D15 D(1,5,7,8) -179.6531 estimate D2E/DX2 ! ! D16 D(1,5,7,9) -1.5697 estimate D2E/DX2 ! ! D17 D(6,5,7,8) 0.4915 estimate D2E/DX2 ! ! D18 D(6,5,7,9) 178.575 estimate D2E/DX2 ! ! D19 D(5,7,9,10) -98.1375 estimate D2E/DX2 ! ! D20 D(5,7,9,11) 146.554 estimate D2E/DX2 ! ! D21 D(5,7,9,12) 23.4378 estimate D2E/DX2 ! ! D22 D(8,7,9,10) 80.0673 estimate D2E/DX2 ! ! D23 D(8,7,9,11) -35.2412 estimate D2E/DX2 ! ! D24 D(8,7,9,12) -158.3574 estimate D2E/DX2 ! ! D25 D(7,9,12,3) -32.6776 estimate D2E/DX2 ! ! D26 D(7,9,12,13) 88.0076 estimate D2E/DX2 ! ! D27 D(7,9,12,14) -156.2969 estimate D2E/DX2 ! ! D28 D(10,9,12,3) 88.005 estimate D2E/DX2 ! ! D29 D(10,9,12,13) -151.3098 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -35.6142 estimate D2E/DX2 ! ! D31 D(11,9,12,3) -156.3007 estimate D2E/DX2 ! ! D32 D(11,9,12,13) -35.6155 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 80.0801 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271056 0.728182 0.080425 2 1 0 2.235341 1.208624 0.226457 3 6 0 0.120660 1.419028 0.048853 4 1 0 0.086971 2.499701 0.159592 5 6 0 1.271344 -0.727684 -0.080451 6 1 0 2.235842 -1.207739 -0.226381 7 6 0 0.121210 -1.419008 -0.048853 8 1 0 0.087984 -2.499690 -0.159518 9 6 0 -1.201942 -0.748031 0.184791 10 1 0 -1.461525 -0.866013 1.259719 11 1 0 -2.001373 -1.266698 -0.379078 12 6 0 -1.202245 0.747584 -0.184806 13 1 0 -1.461911 0.865444 -1.259651 14 1 0 -2.001827 1.265947 0.379110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087196 0.000000 3 C 1.342265 2.132531 0.000000 4 H 2.132277 2.507358 1.086854 0.000000 5 C 1.464728 2.184667 2.439091 3.446212 0.000000 6 H 2.184658 2.458429 3.383734 4.302526 1.087200 7 C 2.439115 3.383755 2.839717 3.924398 1.342287 8 H 3.446214 4.302524 3.924390 5.009565 2.132275 9 C 2.881981 3.955395 2.542420 3.494237 2.487551 10 H 3.376269 4.363321 3.031653 3.864732 3.046927 11 H 3.859985 4.944051 3.449532 4.340174 3.330224 12 C 2.487557 3.492663 1.501836 2.202408 2.882004 13 H 3.046925 3.999495 2.126774 2.661594 3.376278 14 H 3.330190 4.240304 2.153475 2.435860 3.859975 6 7 8 9 10 6 H 0.000000 7 C 2.132562 0.000000 8 H 2.507370 1.086841 0.000000 9 C 3.492671 1.501842 2.202446 0.000000 10 H 3.999474 2.126785 2.661600 1.112103 0.000000 11 H 4.240375 2.153510 2.435957 1.107273 1.771338 12 C 3.955434 2.542467 3.494298 1.540606 2.181186 13 H 4.363383 3.031670 3.864789 2.181123 3.056987 14 H 4.944045 3.449554 4.340213 2.175703 2.369104 11 12 13 14 11 H 0.000000 12 C 2.175702 0.000000 13 H 2.369063 1.112029 0.000000 14 H 2.643698 1.107264 1.771285 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.271058 0.728179 0.080425 2 1 0 2.235344 1.208618 0.226457 3 6 0 0.120663 1.419028 0.048853 4 1 0 0.086977 2.499701 0.159592 5 6 0 1.271342 -0.727687 -0.080451 6 1 0 2.235839 -1.207745 -0.226381 7 6 0 0.121207 -1.419008 -0.048853 8 1 0 0.087978 -2.499690 -0.159518 9 6 0 -1.201944 -0.748028 0.184791 10 1 0 -1.461527 -0.866009 1.259719 11 1 0 -2.001376 -1.266693 -0.379078 12 6 0 -1.202243 0.747587 -0.184806 13 1 0 -1.461909 0.865448 -1.259651 14 1 0 -2.001824 1.265952 0.379110 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832713 5.0088664 2.6464156 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.401951116836 1.376058573883 0.151981052444 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 4.224187909154 2.283957904296 0.427941539082 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 C3 Shell 3 SP 6 bf 6 - 9 0.228020936595 2.681573649375 0.092318618977 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 H4 Shell 4 S 6 bf 10 - 10 0.164362965028 4.723749814821 0.301585001206 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 2.402488605707 -1.375129453624 -0.152030528910 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 4.225123454939 -2.282306405652 -0.427798263482 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 0.229047123257 -2.681537148430 -0.092318962563 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.166254070600 -4.723730011062 -0.301445505059 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -2.271344676948 -1.413568240236 0.349204210029 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -2.761886002896 -1.636520704909 2.380523742599 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 H11 Shell 11 S 6 bf 26 - 26 -3.782052734642 -2.393703116665 -0.716353774795 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 C12 Shell 12 SP 6 bf 27 - 30 -2.271910327356 1.412734511397 -0.349232899507 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 H13 Shell 13 S 6 bf 31 - 31 -2.762607406746 1.635458837740 -2.380395584809 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -3.782898923987 2.392302327248 0.716413902445 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 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9119388875 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310461682584E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0016 ********************************************************************** 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) Virtual (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 -- -1.07517 -0.95090 -0.94715 -0.79633 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60671 -0.55673 -0.53172 -0.51212 Alpha occ. eigenvalues -- -0.48649 -0.46497 -0.42932 -0.41361 -0.41196 Alpha occ. eigenvalues -- -0.32410 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14675 0.15498 0.17005 Alpha virt. eigenvalues -- 0.18074 0.20115 0.21097 0.21259 0.22116 Alpha virt. eigenvalues -- 0.22422 0.22950 0.23262 0.23622 0.24156 Alpha virt. eigenvalues -- 0.24175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07517 -0.95090 -0.94715 -0.79633 -0.75834 1 1 C 1S 0.34932 0.41087 0.26889 0.28002 -0.21038 2 1PX -0.12158 0.01930 -0.11021 0.00442 -0.23645 3 1PY -0.04470 -0.07129 0.18263 0.17510 0.24199 4 1PZ -0.01267 -0.00810 0.00243 0.02987 0.01010 5 2 H 1S 0.10393 0.18165 0.11473 0.17470 -0.15801 6 3 C 1S 0.36472 0.07056 0.47017 0.02811 0.36308 7 1PX 0.00569 0.23048 0.03388 0.31087 -0.01531 8 1PY -0.12125 -0.02921 -0.00387 -0.01214 0.14839 9 1PZ -0.01142 0.01592 -0.00726 0.04998 0.01075 10 4 H 1S 0.11485 0.01522 0.21442 0.00145 0.25551 11 5 C 1S 0.34929 0.41107 -0.26857 -0.28008 -0.21035 12 1PX -0.12158 0.01919 0.11017 -0.00453 -0.23635 13 1PY 0.04467 0.07116 0.18273 0.17507 -0.24210 14 1PZ 0.01268 0.00811 0.00242 0.02986 -0.01010 15 6 H 1S 0.10392 0.18173 -0.11458 -0.17474 -0.15799 16 7 C 1S 0.36468 0.07095 -0.47015 -0.02808 0.36308 17 1PX 0.00564 0.23047 -0.03368 -0.31089 -0.01521 18 1PY 0.12125 0.02930 -0.00388 -0.01226 -0.14839 19 1PZ 0.01141 -0.01591 -0.00728 0.04998 -0.01075 20 8 H 1S 0.11483 0.01540 -0.21442 -0.00143 0.25551 21 9 C 1S 0.37222 -0.39219 -0.22999 0.36239 -0.14257 22 1PX 0.08398 0.07813 -0.08285 -0.03386 0.18520 23 1PY 0.05427 -0.07263 0.14030 -0.19051 -0.16071 24 1PZ -0.02389 0.01455 0.00013 0.05623 -0.00516 25 10 H 1S 0.14656 -0.17422 -0.10012 0.20732 -0.08264 26 11 H 1S 0.13630 -0.19299 -0.10733 0.21094 -0.09711 27 12 C 1S 0.37225 -0.39242 0.22962 -0.36236 -0.14253 28 1PX 0.08401 0.07804 0.08285 0.03395 0.18514 29 1PY -0.05423 0.07253 0.14040 -0.19049 0.16080 30 1PZ 0.02388 -0.01454 0.00012 0.05624 0.00517 31 13 H 1S 0.14658 -0.17434 0.09996 -0.20732 -0.08264 32 14 H 1S 0.13631 -0.19309 0.10716 -0.21093 -0.09708 6 7 8 9 10 O O O O O Eigenvalues -- -0.63244 -0.60671 -0.55673 -0.53172 -0.51212 1 1 C 1S -0.04096 -0.20920 0.11563 -0.00195 -0.03964 2 1PX -0.32150 -0.14073 0.16134 -0.22068 0.29782 3 1PY -0.18849 -0.10378 0.03915 0.33084 0.01688 4 1PZ -0.03529 0.02569 0.15475 0.04168 0.04528 5 2 H 1S -0.26174 -0.21539 0.18718 -0.03744 0.18070 6 3 C 1S -0.03060 0.20394 -0.12605 -0.02744 -0.06117 7 1PX -0.01820 -0.12296 -0.03432 0.40124 -0.02340 8 1PY -0.34721 0.17815 -0.07052 -0.04379 0.46607 9 1PZ -0.03093 0.10279 0.16514 0.07996 0.03260 10 4 H 1S -0.24141 0.23260 -0.10340 -0.05361 0.31622 11 5 C 1S -0.04091 0.20921 -0.11564 -0.00194 0.03964 12 1PX -0.32154 0.14084 -0.16135 -0.22054 -0.29784 13 1PY 0.18834 -0.10373 0.03915 -0.33094 0.01672 14 1PZ 0.03526 0.02569 0.15474 -0.04166 0.04526 15 6 H 1S -0.26169 0.21544 -0.18719 -0.03744 -0.18069 16 7 C 1S -0.03064 -0.20394 0.12604 -0.02744 0.06117 17 1PX -0.01831 0.12285 0.03431 0.40124 0.02324 18 1PY 0.34723 0.17815 -0.07047 0.04392 0.46611 19 1PZ 0.03091 0.10277 0.16514 -0.07994 0.03257 20 8 H 1S -0.24145 -0.23256 0.10338 -0.05360 -0.31624 21 9 C 1S -0.01648 0.15889 -0.09261 0.00265 0.04647 22 1PX 0.23732 -0.13175 0.17400 -0.28020 0.16773 23 1PY 0.14476 0.01448 0.13007 0.28177 -0.01805 24 1PZ -0.01268 0.31017 0.38938 -0.05201 -0.11718 25 10 H 1S -0.06581 0.29265 0.17930 -0.00790 -0.08670 26 11 H 1S -0.16303 0.02866 -0.31708 0.07132 -0.01688 27 12 C 1S -0.01650 -0.15887 0.09261 0.00265 -0.04647 28 1PX 0.23740 0.13173 -0.17401 -0.28010 -0.16772 29 1PY -0.14467 0.01455 0.13001 -0.28186 -0.01811 30 1PZ 0.01270 0.31021 0.38942 0.05208 -0.11718 31 13 H 1S -0.06584 -0.29267 -0.17932 -0.00793 0.08671 32 14 H 1S -0.16304 -0.02861 0.31708 0.07134 0.01687 11 12 13 14 15 O O O O O Eigenvalues -- -0.48649 -0.46497 -0.42932 -0.41361 -0.41196 1 1 C 1S -0.06573 -0.00485 -0.03305 -0.01169 -0.01111 2 1PX 0.23774 -0.01024 -0.29558 0.02735 -0.07480 3 1PY 0.27290 0.14407 0.01443 0.32690 -0.06634 4 1PZ 0.05064 -0.08853 -0.02155 0.06118 0.54127 5 2 H 1S 0.22443 0.02991 -0.24244 0.14810 -0.02745 6 3 C 1S 0.01140 -0.02647 -0.02613 0.00307 0.02375 7 1PX -0.09262 0.09910 0.36440 -0.05663 -0.03229 8 1PY -0.03131 -0.03981 0.08593 -0.30992 -0.05780 9 1PZ 0.00193 -0.22096 0.07309 0.00260 0.37221 10 4 H 1S -0.01824 -0.07112 0.05367 -0.27224 -0.00092 11 5 C 1S -0.06574 -0.00484 0.03304 -0.01171 0.01108 12 1PX 0.23783 -0.01013 0.29560 0.02737 0.07482 13 1PY -0.27281 -0.14408 0.01449 -0.32683 -0.06657 14 1PZ -0.05060 0.08856 -0.02156 -0.06168 0.54119 15 6 H 1S 0.22441 0.02996 0.24247 0.14804 0.02758 16 7 C 1S 0.01140 -0.02648 0.02613 0.00309 -0.02374 17 1PX -0.09261 0.09904 -0.36446 -0.05673 0.03225 18 1PY 0.03126 0.03987 0.08584 0.30991 -0.05747 19 1PZ -0.00192 0.22101 0.07305 -0.00300 0.37217 20 8 H 1S -0.01822 -0.07113 -0.05371 -0.27221 0.00067 21 9 C 1S 0.08630 -0.00599 0.01229 0.00237 -0.01456 22 1PX 0.30830 0.02547 0.38987 0.05547 -0.04400 23 1PY 0.36760 -0.09162 -0.02978 -0.38122 -0.04430 24 1PZ -0.04530 0.48281 -0.01742 -0.11139 -0.15243 25 10 H 1S -0.07123 0.36243 -0.07749 -0.06751 -0.11898 26 11 H 1S -0.23868 -0.17575 -0.20893 0.16660 0.10623 27 12 C 1S 0.08630 -0.00600 -0.01228 0.00237 0.01455 28 1PX 0.30847 0.02537 -0.38983 0.05536 0.04406 29 1PY -0.36749 0.09163 -0.02990 0.38129 -0.04390 30 1PZ 0.04527 -0.48276 -0.01732 0.11153 -0.15232 31 13 H 1S -0.07122 0.36240 0.07743 -0.06763 0.11890 32 14 H 1S -0.23870 -0.17572 0.20896 0.16667 -0.10606 16 17 18 19 20 O V V V V Eigenvalues -- -0.32410 0.02134 0.07994 0.14675 0.15498 1 1 C 1S -0.00150 0.00105 0.00029 -0.04306 0.01232 2 1PX 0.03036 0.04215 -0.05698 -0.01185 0.11579 3 1PY 0.04747 0.04452 -0.05951 0.20459 -0.01878 4 1PZ -0.41934 -0.41480 0.54850 0.00409 0.02015 5 2 H 1S -0.01083 0.01363 0.01831 -0.07497 -0.16275 6 3 C 1S 0.01013 -0.00172 -0.00829 -0.08869 -0.18849 7 1PX 0.04701 -0.06788 0.02725 0.11935 0.39917 8 1PY 0.04317 -0.05692 0.04898 0.16482 0.15519 9 1PZ -0.50393 0.54963 -0.42513 0.07058 0.04848 10 4 H 1S -0.00313 0.00765 0.00705 -0.15720 0.00693 11 5 C 1S -0.00151 -0.00104 0.00032 0.04306 0.01227 12 1PX 0.03037 -0.04215 -0.05698 0.01181 0.11579 13 1PY -0.04745 0.04448 0.05948 0.20461 0.01871 14 1PZ 0.41938 -0.41483 -0.54849 0.00408 -0.02016 15 6 H 1S -0.01083 -0.01363 0.01829 0.07492 -0.16279 16 7 C 1S 0.01014 0.00172 -0.00829 0.08862 -0.18855 17 1PX 0.04703 0.06790 0.02725 -0.11927 0.39932 18 1PY -0.04311 -0.05686 -0.04894 0.16471 -0.15512 19 1PZ 0.50395 0.54965 0.42510 0.07054 -0.04850 20 8 H 1S -0.00313 -0.00764 0.00706 0.15720 0.00688 21 9 C 1S 0.01285 -0.02400 0.00915 0.11213 0.13871 22 1PX -0.01437 -0.00085 -0.00354 -0.12502 0.41393 23 1PY 0.04031 -0.04867 0.02001 0.57415 -0.12561 24 1PZ -0.16649 -0.01306 -0.00302 -0.07696 -0.07866 25 10 H 1S -0.15996 -0.08549 -0.07690 0.01984 0.06990 26 11 H 1S 0.08604 0.05958 0.04038 0.08589 0.14289 27 12 C 1S 0.01285 0.02399 0.00914 -0.11207 0.13871 28 1PX -0.01436 0.00087 -0.00353 0.12496 0.41379 29 1PY -0.04032 -0.04866 -0.02000 0.57424 0.12557 30 1PZ 0.16648 -0.01306 0.00302 -0.07694 0.07861 31 13 H 1S -0.15994 0.08548 -0.07689 -0.01982 0.06986 32 14 H 1S 0.08604 -0.05957 0.04038 -0.08584 0.14294 21 22 23 24 25 V V V V V Eigenvalues -- 0.17005 0.18074 0.20115 0.21097 0.21259 1 1 C 1S -0.18614 -0.15565 0.06295 -0.16950 -0.04971 2 1PX 0.05139 -0.11394 -0.06029 0.31972 -0.29450 3 1PY 0.35332 0.42366 -0.02576 -0.10204 -0.00505 4 1PZ 0.05437 0.03671 0.01401 0.01530 -0.05765 5 2 H 1S -0.08293 0.04916 0.01333 -0.10575 0.29903 6 3 C 1S -0.10617 0.13960 0.01502 0.23420 -0.28249 7 1PX 0.18757 -0.33438 -0.09105 0.13807 -0.07035 8 1PY 0.14815 0.02657 0.02003 -0.30083 -0.07527 9 1PZ 0.00221 -0.02532 -0.07174 0.00351 0.01946 10 4 H 1S -0.06683 -0.17828 -0.02593 0.10685 0.27616 11 5 C 1S 0.18616 0.15563 -0.06298 -0.16959 -0.04961 12 1PX -0.05152 0.11375 0.06038 0.31970 -0.29453 13 1PY 0.35330 0.42371 -0.02572 0.10224 0.00496 14 1PZ 0.05436 0.03671 0.01402 -0.01530 0.05764 15 6 H 1S 0.08289 -0.04913 -0.01337 -0.10567 0.29900 16 7 C 1S 0.10615 -0.13960 -0.01500 0.23430 -0.28251 17 1PX -0.18757 0.33435 0.09110 0.13800 -0.07042 18 1PY 0.14802 0.02671 0.02012 0.30090 0.07518 19 1PZ 0.00218 -0.02532 -0.07178 -0.00351 -0.01946 20 8 H 1S 0.06679 0.17828 0.02596 0.10679 0.27614 21 9 C 1S -0.25639 0.10144 0.04425 -0.14679 -0.05415 22 1PX -0.26863 0.26751 0.21439 0.00398 0.16334 23 1PY -0.24344 -0.10128 0.07836 0.12511 0.05883 24 1PZ 0.20691 -0.11177 0.38281 0.21980 0.18861 25 10 H 1S -0.12326 0.10257 -0.37300 -0.10152 -0.10955 26 11 H 1S 0.00343 0.00063 0.37034 0.27459 0.26510 27 12 C 1S 0.25642 -0.10146 -0.04417 -0.14677 -0.05421 28 1PX 0.26880 -0.26750 -0.21438 0.00411 0.16341 29 1PY -0.24333 -0.10138 0.07827 -0.12515 -0.05878 30 1PZ 0.20689 -0.11172 0.38253 -0.21996 -0.18867 31 13 H 1S 0.12324 -0.10252 0.37271 -0.10167 -0.10956 32 14 H 1S -0.00341 -0.00065 -0.37021 0.27474 0.26521 26 27 28 29 30 V V V V V Eigenvalues -- 0.22116 0.22422 0.22950 0.23262 0.23622 1 1 C 1S -0.37796 -0.15501 0.11223 -0.27824 0.00610 2 1PX 0.07964 0.01404 0.09917 -0.12293 0.15792 3 1PY -0.13403 -0.08569 0.10599 0.07879 -0.15171 4 1PZ -0.01056 0.01377 0.01887 -0.00103 -0.00739 5 2 H 1S 0.28634 0.13088 -0.20202 0.26065 -0.06314 6 3 C 1S 0.30311 -0.04312 -0.20098 -0.14079 0.21772 7 1PX 0.20348 0.09311 0.01846 0.11666 0.13131 8 1PY -0.04703 -0.24780 -0.23517 -0.25036 0.15913 9 1PZ 0.01220 -0.06658 -0.01304 -0.01617 0.02865 10 4 H 1S -0.18403 0.25464 0.34816 0.30981 -0.26531 11 5 C 1S 0.37827 -0.15412 0.11188 0.27857 -0.00563 12 1PX -0.07944 0.01385 0.09924 0.12303 -0.15772 13 1PY -0.13425 0.08536 -0.10578 0.07859 -0.15214 14 1PZ -0.01052 -0.01380 -0.01884 -0.00104 -0.00744 15 6 H 1S -0.28676 0.13018 -0.20171 -0.26108 0.06259 16 7 C 1S -0.30299 -0.04376 -0.20079 0.14060 -0.21802 17 1PX -0.20359 0.09245 0.01866 -0.11671 -0.13167 18 1PY -0.04746 0.24773 0.23522 -0.25033 0.15921 19 1PZ 0.01206 0.06657 0.01302 -0.01616 0.02865 20 8 H 1S 0.18363 0.25500 0.34807 -0.30963 0.26563 21 9 C 1S 0.18547 -0.14360 0.24017 -0.19588 -0.32665 22 1PX -0.03039 -0.02022 -0.12247 0.10557 0.17976 23 1PY 0.01211 -0.02725 -0.14497 0.11476 -0.01868 24 1PZ 0.03957 -0.35370 0.05705 -0.02110 -0.04376 25 10 H 1S -0.16719 0.38845 -0.22243 0.16974 0.26704 26 11 H 1S -0.12762 -0.11015 -0.24862 0.22092 0.27185 27 12 C 1S -0.18511 -0.14367 0.23975 0.19604 0.32671 28 1PX 0.03036 -0.02036 -0.12225 -0.10566 -0.17978 29 1PY 0.01211 0.02735 0.14483 0.11475 -0.01878 30 1PZ 0.03880 0.35394 -0.05708 -0.02132 -0.04401 31 13 H 1S 0.16631 0.38871 -0.22216 -0.17006 -0.26732 32 14 H 1S 0.12777 -0.11034 -0.24815 -0.22095 -0.27177 31 32 V V Eigenvalues -- 0.24156 0.24175 1 1 C 1S -0.06453 -0.30161 2 1PX 0.43914 -0.05364 3 1PY 0.15095 -0.22827 4 1PZ 0.04803 -0.03590 5 2 H 1S -0.33710 0.32019 6 3 C 1S 0.13306 0.12275 7 1PX 0.07093 0.26168 8 1PY -0.30252 0.00999 9 1PZ -0.02419 0.03581 10 4 H 1S 0.15651 -0.08189 11 5 C 1S 0.06542 -0.30127 12 1PX -0.43902 -0.05515 13 1PY 0.15011 0.22859 14 1PZ 0.04790 0.03602 15 6 H 1S 0.33614 0.32114 16 7 C 1S -0.13338 0.12221 17 1PX -0.07158 0.26128 18 1PY -0.30254 -0.01077 19 1PZ -0.02406 -0.03585 20 8 H 1S -0.15631 -0.08227 21 9 C 1S 0.09422 0.23924 22 1PX 0.11214 -0.07270 23 1PY 0.04875 -0.13443 24 1PZ -0.00116 0.04972 25 10 H 1S -0.03227 -0.19173 26 11 H 1S 0.02036 -0.19572 27 12 C 1S -0.09497 0.23939 28 1PX -0.11193 -0.07329 29 1PY 0.04830 0.13457 30 1PZ -0.00097 -0.04983 31 13 H 1S 0.03289 -0.19204 32 14 H 1S -0.01976 -0.19611 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10378 2 1PX 0.06272 1.04216 3 1PY 0.02540 0.03101 0.99237 4 1PZ 0.00588 0.00723 -0.00240 1.02859 5 2 H 1S 0.57198 0.70716 0.35433 0.10618 0.85855 6 3 C 1S 0.32145 -0.44513 0.25142 -0.00874 -0.01908 7 1PX 0.42645 -0.40266 0.33510 -0.09371 -0.01107 8 1PY -0.27198 0.33567 -0.06063 -0.08032 0.01484 9 1PZ 0.00972 -0.09519 -0.07996 0.93344 -0.00120 10 4 H 1S -0.01903 0.01911 -0.00717 0.00103 -0.01486 11 5 C 1S 0.26151 -0.01137 -0.47042 -0.05191 -0.01845 12 1PX -0.01155 0.08342 0.00204 0.00492 0.00237 13 1PY 0.47042 -0.00174 -0.66742 -0.10342 -0.02391 14 1PZ 0.05190 -0.00489 -0.10341 0.25519 0.00362 15 6 H 1S -0.01845 0.00236 0.02391 -0.00362 -0.01067 16 7 C 1S 0.00145 0.00692 0.00458 -0.00218 0.03724 17 1PX -0.00210 0.00874 0.01904 0.00817 0.04270 18 1PY -0.01014 -0.00912 0.01603 0.00568 0.02852 19 1PZ -0.00254 -0.01096 0.00029 -0.00942 -0.02039 20 8 H 1S 0.04852 -0.00218 -0.07672 -0.01204 -0.01297 21 9 C 1S -0.02508 0.01515 0.01628 -0.01731 0.00954 22 1PX -0.02167 0.00152 0.02824 0.00121 0.00576 23 1PY -0.00859 0.01958 -0.01546 -0.03519 0.00296 24 1PZ 0.00872 -0.00559 -0.00469 -0.00231 -0.00205 25 10 H 1S 0.00326 -0.00082 -0.00249 0.00505 0.00480 26 11 H 1S 0.00739 -0.00416 -0.00365 0.00822 0.00615 27 12 C 1S 0.00014 0.01142 0.00315 0.00679 0.04464 28 1PX -0.00919 0.02708 -0.01493 0.01046 0.07566 29 1PY 0.00282 0.01785 0.00774 -0.00040 0.03387 30 1PZ 0.00258 0.00971 0.00804 -0.06767 0.01460 31 13 H 1S 0.01124 -0.02343 -0.00253 0.10671 -0.00184 32 14 H 1S 0.03142 -0.02963 0.02997 -0.06737 -0.00877 6 7 8 9 10 6 3 C 1S 1.11355 7 1PX -0.01198 0.97399 8 1PY 0.06106 -0.00704 1.05069 9 1PZ 0.00692 0.00203 0.00397 0.99192 10 4 H 1S 0.57190 -0.02421 0.79456 0.08129 0.86605 11 5 C 1S 0.00145 -0.00210 0.01014 0.00254 0.04853 12 1PX 0.00692 0.00874 0.00911 0.01096 -0.00221 13 1PY -0.00457 -0.01904 0.01603 0.00031 0.07672 14 1PZ 0.00218 -0.00817 0.00568 -0.00942 0.01203 15 6 H 1S 0.03724 0.04271 -0.02850 0.02038 -0.01297 16 7 C 1S -0.02367 0.00798 0.01735 -0.00535 0.00971 17 1PX 0.00798 -0.01988 -0.00260 -0.04139 -0.00354 18 1PY -0.01734 0.00259 0.00855 0.02042 0.00513 19 1PZ 0.00535 0.04138 0.02046 -0.25068 -0.00416 20 8 H 1S 0.00971 -0.00354 -0.00513 0.00416 0.01146 21 9 C 1S 0.00131 -0.00096 0.00603 0.00307 0.03094 22 1PX -0.00704 0.01102 -0.00877 0.01314 0.00190 23 1PY -0.00397 0.01418 0.01577 0.01474 0.05989 24 1PZ -0.00650 0.00096 -0.00454 0.02138 -0.01302 25 10 H 1S 0.00298 -0.00932 -0.00552 0.02857 0.00135 26 11 H 1S 0.03495 -0.04241 -0.02381 -0.02770 -0.01048 27 12 C 1S 0.23050 -0.37054 -0.21346 -0.06818 -0.02163 28 1PX 0.43371 -0.53472 -0.32563 -0.11352 -0.02833 29 1PY 0.19623 -0.29331 -0.06888 -0.04180 -0.01003 30 1PZ 0.08578 -0.13165 -0.07630 0.12740 -0.01048 31 13 H 1S 0.00148 0.00435 0.00591 -0.04353 0.01378 32 14 H 1S -0.00634 -0.00296 0.00273 0.02993 -0.01092 11 12 13 14 15 11 5 C 1S 1.10379 12 1PX 0.06272 1.04218 13 1PY -0.02538 -0.03099 0.99235 14 1PZ -0.00588 -0.00723 -0.00240 1.02859 15 6 H 1S 0.57197 0.70731 -0.35406 -0.10613 0.85855 16 7 C 1S 0.32144 -0.44502 -0.25159 0.00875 -0.01908 17 1PX 0.42634 -0.40240 -0.33524 0.09375 -0.01106 18 1PY 0.27215 -0.33580 -0.06091 -0.08024 -0.01484 19 1PZ -0.00976 0.09521 -0.07988 0.93346 0.00121 20 8 H 1S -0.01903 0.01911 0.00718 -0.00103 -0.01485 21 9 C 1S 0.00014 0.01142 -0.00315 -0.00679 0.04464 22 1PX -0.00919 0.02708 0.01494 -0.01045 0.07567 23 1PY -0.00282 -0.01784 0.00774 -0.00041 -0.03384 24 1PZ -0.00258 -0.00971 0.00804 -0.06768 -0.01461 25 10 H 1S 0.01125 -0.02343 0.00252 -0.10672 -0.00184 26 11 H 1S 0.03142 -0.02962 -0.02998 0.06737 -0.00877 27 12 C 1S -0.02508 0.01516 -0.01627 0.01731 0.00954 28 1PX -0.02167 0.00154 -0.02823 -0.00120 0.00576 29 1PY 0.00858 -0.01958 -0.01548 -0.03518 -0.00296 30 1PZ -0.00872 0.00559 -0.00469 -0.00231 0.00206 31 13 H 1S 0.00326 -0.00082 0.00249 -0.00505 0.00480 32 14 H 1S 0.00739 -0.00416 0.00364 -0.00822 0.00615 16 17 18 19 20 16 7 C 1S 1.11355 17 1PX -0.01196 0.97398 18 1PY -0.06107 0.00701 1.05069 19 1PZ -0.00692 -0.00202 0.00396 0.99192 20 8 H 1S 0.57191 -0.02389 -0.79457 -0.08124 0.86605 21 9 C 1S 0.23051 -0.37062 0.21333 0.06818 -0.02163 22 1PX 0.43378 -0.53495 0.32546 0.11351 -0.02834 23 1PY -0.19607 0.29314 -0.06865 -0.04174 0.01002 24 1PZ -0.08579 0.13169 -0.07626 0.12741 0.01048 25 10 H 1S 0.00148 0.00435 -0.00591 0.04354 0.01378 26 11 H 1S -0.00634 -0.00296 -0.00274 -0.02993 -0.01092 27 12 C 1S 0.00131 -0.00095 -0.00603 -0.00307 0.03094 28 1PX -0.00704 0.01102 0.00877 -0.01315 0.00193 29 1PY 0.00397 -0.01419 0.01577 0.01473 -0.05989 30 1PZ 0.00650 -0.00095 -0.00454 0.02137 0.01302 31 13 H 1S 0.00298 -0.00932 0.00551 -0.02857 0.00135 32 14 H 1S 0.03495 -0.04242 0.02379 0.02770 -0.01048 21 22 23 24 25 21 9 C 1S 1.08237 22 1PX -0.04216 1.03798 23 1PY -0.01953 0.03332 1.00232 24 1PZ 0.01427 0.01904 0.02137 1.13443 25 10 H 1S 0.49999 -0.17958 -0.06961 0.81975 0.85621 26 11 H 1S 0.51048 -0.59302 -0.38484 -0.45486 0.02222 27 12 C 1S 0.20049 0.02603 0.42682 -0.10625 0.00096 28 1PX 0.02620 0.08718 0.02217 -0.00203 0.00279 29 1PY -0.42683 -0.02187 -0.69722 0.19384 0.00220 30 1PZ 0.10626 0.00195 0.19385 0.01863 -0.01223 31 13 H 1S 0.00096 0.00279 -0.00219 0.01223 0.06239 32 14 H 1S -0.00992 -0.00837 -0.00796 -0.00166 -0.02181 26 27 28 29 30 26 11 H 1S 0.86505 27 12 C 1S -0.00992 1.08236 28 1PX -0.00838 -0.04217 1.03800 29 1PY 0.00796 0.01951 -0.03330 1.00229 30 1PZ 0.00166 -0.01427 -0.01905 0.02136 1.13443 31 13 H 1S -0.02181 0.50001 -0.17964 0.06954 -0.81973 32 14 H 1S 0.01481 0.51048 -0.59313 0.38461 0.45490 31 32 31 13 H 1S 0.85621 32 14 H 1S 0.02222 0.86505 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10378 2 1PX 0.00000 1.04216 3 1PY 0.00000 0.00000 0.99237 4 1PZ 0.00000 0.00000 0.00000 1.02859 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85855 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.11355 7 1PX 0.00000 0.97399 8 1PY 0.00000 0.00000 1.05069 9 1PZ 0.00000 0.00000 0.00000 0.99192 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86605 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.10379 12 1PX 0.00000 1.04218 13 1PY 0.00000 0.00000 0.99235 14 1PZ 0.00000 0.00000 0.00000 1.02859 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85855 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.11355 17 1PX 0.00000 0.97398 18 1PY 0.00000 0.00000 1.05069 19 1PZ 0.00000 0.00000 0.00000 0.99192 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86605 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.08237 22 1PX 0.00000 1.03798 23 1PY 0.00000 0.00000 1.00232 24 1PZ 0.00000 0.00000 0.00000 1.13443 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.85621 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.86505 27 12 C 1S 0.00000 1.08236 28 1PX 0.00000 0.00000 1.03800 29 1PY 0.00000 0.00000 0.00000 1.00229 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.13443 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.85621 32 14 H 1S 0.00000 0.86505 Gross orbital populations: 1 1 1 C 1S 1.10378 2 1PX 1.04216 3 1PY 0.99237 4 1PZ 1.02859 5 2 H 1S 0.85855 6 3 C 1S 1.11355 7 1PX 0.97399 8 1PY 1.05069 9 1PZ 0.99192 10 4 H 1S 0.86605 11 5 C 1S 1.10379 12 1PX 1.04218 13 1PY 0.99235 14 1PZ 1.02859 15 6 H 1S 0.85855 16 7 C 1S 1.11355 17 1PX 0.97398 18 1PY 1.05069 19 1PZ 0.99192 20 8 H 1S 0.86605 21 9 C 1S 1.08237 22 1PX 1.03798 23 1PY 1.00232 24 1PZ 1.13443 25 10 H 1S 0.85621 26 11 H 1S 0.86505 27 12 C 1S 1.08236 28 1PX 1.03800 29 1PY 1.00229 30 1PZ 1.13443 31 13 H 1S 0.85621 32 14 H 1S 0.86505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166897 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858553 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130153 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.866051 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166899 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858554 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.130152 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866050 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.257087 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856205 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865052 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257086 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.856209 0.000000 14 H 0.000000 0.865051 Mulliken charges: 1 1 C -0.166897 2 H 0.141447 3 C -0.130153 4 H 0.133949 5 C -0.166899 6 H 0.141446 7 C -0.130152 8 H 0.133950 9 C -0.257087 10 H 0.143795 11 H 0.134948 12 C -0.257086 13 H 0.143791 14 H 0.134949 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025450 3 C 0.003795 5 C -0.025453 7 C 0.003798 9 C 0.021656 12 C 0.021654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7500 Y= -0.0002 Z= 0.0002 Tot= 0.7500 N-N= 1.329119388875D+02 E-N=-2.262883741407D+02 KE=-1.967728977887D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075166 -1.083081 2 O -0.950904 -0.960641 3 O -0.947148 -0.948084 4 O -0.796327 -0.790569 5 O -0.758338 -0.750704 6 O -0.632439 -0.618345 7 O -0.606708 -0.625543 8 O -0.556731 -0.567561 9 O -0.531724 -0.461635 10 O -0.512118 -0.499118 11 O -0.486489 -0.475846 12 O -0.464972 -0.475973 13 O -0.429321 -0.414624 14 O -0.413612 -0.410153 15 O -0.411960 -0.412550 16 O -0.324103 -0.344219 17 V 0.021341 -0.265261 18 V 0.079940 -0.225136 19 V 0.146748 -0.177306 20 V 0.154978 -0.185512 21 V 0.170050 -0.184987 22 V 0.180736 -0.164211 23 V 0.201150 -0.229352 24 V 0.210972 -0.180710 25 V 0.212587 -0.222934 26 V 0.221165 -0.228044 27 V 0.224224 -0.209754 28 V 0.229498 -0.228375 29 V 0.232623 -0.218975 30 V 0.236216 -0.211607 31 V 0.241559 -0.159637 32 V 0.241747 -0.195363 Total kinetic energy from orbitals=-1.967728977887D+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 0.000018546 -0.000011005 0.000007032 2 1 -0.000007704 -0.000001653 -0.000001666 3 6 -0.000029453 -0.000000939 -0.000016409 4 1 0.000013129 0.000005270 0.000003023 5 6 0.000004073 -0.000004502 -0.000000701 6 1 -0.000012075 0.000001116 -0.000002170 7 6 -0.000009204 0.000030977 0.000015150 8 1 0.000008827 -0.000008425 -0.000004535 9 6 0.000008501 -0.000005573 0.000019975 10 1 0.000005706 0.000000316 -0.000022780 11 1 -0.000006704 -0.000003612 -0.000003575 12 6 0.000020036 -0.000012781 0.000010668 13 1 -0.000000541 0.000006038 -0.000010538 14 1 -0.000013136 0.000004772 0.000006525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030977 RMS 0.000011698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023384 RMS 0.000006273 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03704 0.03851 0.05425 Eigenvalues --- 0.05795 0.09483 0.09545 0.09665 0.12226 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21053 Eigenvalues --- 0.21196 0.21999 0.27767 0.31019 0.31648 Eigenvalues --- 0.32378 0.32386 0.32890 0.32891 0.35138 Eigenvalues --- 0.35139 0.35179 0.35180 0.35485 0.53760 Eigenvalues --- 0.55625 RFO step: Lambda=-1.38940138D-08 EMin= 5.33680562D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05450 -0.00001 0.00000 -0.00002 -0.00002 2.05448 R2 2.53651 0.00001 0.00000 0.00002 0.00002 2.53653 R3 2.76793 -0.00001 0.00000 -0.00003 -0.00003 2.76790 R4 2.05386 0.00001 0.00000 0.00001 0.00001 2.05387 R5 2.83806 0.00000 0.00000 -0.00001 -0.00001 2.83805 R6 2.05451 -0.00001 0.00000 -0.00003 -0.00003 2.05448 R7 2.53656 -0.00001 0.00000 -0.00003 -0.00003 2.53653 R8 2.05383 0.00001 0.00000 0.00002 0.00002 2.05386 R9 2.83807 -0.00001 0.00000 -0.00004 -0.00004 2.83803 R10 2.10157 -0.00002 0.00000 -0.00007 -0.00007 2.10150 R11 2.09244 0.00001 0.00000 0.00003 0.00003 2.09247 R12 2.91132 0.00000 0.00000 0.00001 0.00001 2.91133 R13 2.10143 0.00001 0.00000 0.00003 0.00003 2.10146 R14 2.09243 0.00002 0.00000 0.00005 0.00005 2.09247 A1 2.13634 0.00000 0.00000 -0.00001 -0.00001 2.13633 A2 2.04184 0.00000 0.00000 0.00001 0.00001 2.04185 A3 2.10500 0.00000 0.00000 -0.00001 -0.00001 2.10500 A4 2.13640 -0.00001 0.00000 -0.00009 -0.00009 2.13631 A5 2.12763 0.00000 0.00000 0.00001 0.00001 2.12764 A6 2.01871 0.00001 0.00000 0.00008 0.00008 2.01879 A7 2.04182 0.00001 0.00000 0.00003 0.00003 2.04185 A8 2.10501 0.00000 0.00000 -0.00001 -0.00001 2.10500 A9 2.13635 0.00000 0.00000 -0.00003 -0.00003 2.13633 A10 2.13639 -0.00001 0.00000 -0.00008 -0.00008 2.13630 A11 2.12758 0.00001 0.00000 0.00005 0.00005 2.12763 A12 2.01877 0.00000 0.00000 0.00004 0.00004 2.01881 A13 1.88454 0.00000 0.00000 -0.00002 -0.00002 1.88452 A14 1.92579 0.00000 0.00000 0.00001 0.00001 1.92580 A15 1.97858 0.00000 0.00000 0.00000 0.00000 1.97858 A16 1.84835 0.00000 0.00000 -0.00001 -0.00001 1.84834 A17 1.91222 0.00000 0.00000 0.00001 0.00001 1.91223 A18 1.90967 0.00000 0.00000 0.00000 0.00000 1.90968 A19 1.97853 0.00000 0.00000 0.00003 0.00003 1.97855 A20 1.88460 0.00000 0.00000 -0.00006 -0.00006 1.88455 A21 1.92576 0.00000 0.00000 0.00003 0.00003 1.92579 A22 1.91221 0.00000 0.00000 0.00002 0.00002 1.91223 A23 1.90968 0.00000 0.00000 -0.00001 -0.00001 1.90967 A24 1.84837 0.00000 0.00000 -0.00002 -0.00002 1.84835 D1 0.00863 0.00000 0.00000 -0.00008 -0.00008 0.00855 D2 3.11682 0.00000 0.00000 0.00002 0.00002 3.11684 D3 -3.13562 0.00000 0.00000 -0.00001 -0.00001 -3.13563 D4 -0.02744 0.00000 0.00000 0.00009 0.00009 -0.02735 D5 -0.19094 0.00000 0.00000 -0.00006 -0.00006 -0.19100 D6 2.95305 0.00000 0.00000 0.00002 0.00002 2.95307 D7 2.95318 0.00000 0.00000 -0.00013 -0.00013 2.95304 D8 -0.18602 0.00000 0.00000 -0.00005 -0.00005 -0.18607 D9 0.40910 0.00000 0.00000 -0.00014 -0.00014 0.40895 D10 -1.71279 0.00000 0.00000 -0.00014 -0.00014 -1.71294 D11 2.55783 0.00000 0.00000 -0.00011 -0.00011 2.55772 D12 -2.76379 0.00000 0.00000 -0.00005 -0.00005 -2.76384 D13 1.39751 0.00000 0.00000 -0.00005 -0.00005 1.39746 D14 -0.61505 0.00000 0.00000 -0.00002 -0.00002 -0.61507 D15 -3.13554 0.00000 0.00000 -0.00011 -0.00011 -3.13565 D16 -0.02740 0.00000 0.00000 0.00006 0.00006 -0.02733 D17 0.00858 0.00000 0.00000 -0.00002 -0.00002 0.00856 D18 3.11672 0.00000 0.00000 0.00015 0.00015 3.11687 D19 -1.71282 0.00000 0.00000 -0.00012 -0.00012 -1.71294 D20 2.55785 0.00000 0.00000 -0.00010 -0.00010 2.55775 D21 0.40907 0.00000 0.00000 -0.00012 -0.00012 0.40895 D22 1.39744 0.00000 0.00000 0.00004 0.00004 1.39748 D23 -0.61507 0.00000 0.00000 0.00006 0.00006 -0.61502 D24 -2.76386 0.00000 0.00000 0.00004 0.00004 -2.76382 D25 -0.57033 0.00000 0.00000 0.00015 0.00015 -0.57018 D26 1.53602 0.00000 0.00000 0.00011 0.00011 1.53613 D27 -2.72789 0.00000 0.00000 0.00009 0.00009 -2.72780 D28 1.53598 0.00000 0.00000 0.00013 0.00013 1.53611 D29 -2.64085 0.00000 0.00000 0.00009 0.00009 -2.64076 D30 -0.62158 0.00000 0.00000 0.00008 0.00008 -0.62151 D31 -2.72796 0.00000 0.00000 0.00013 0.00013 -2.72783 D32 -0.62161 0.00000 0.00000 0.00009 0.00009 -0.62152 D33 1.39766 0.00000 0.00000 0.00007 0.00007 1.39774 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000178 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-6.947088D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4647 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0869 -DE/DX = 0.0 ! ! R5 R(3,12) 1.5018 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0872 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3423 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5018 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1121 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1073 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5406 -DE/DX = 0.0 ! ! R13 R(12,13) 1.112 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1073 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.4034 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.9887 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.6078 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.4069 -DE/DX = 0.0 ! ! A5 A(1,3,12) 121.904 -DE/DX = 0.0 ! ! A6 A(4,3,12) 115.6637 -DE/DX = 0.0 ! ! A7 A(1,5,6) 116.9876 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.6082 -DE/DX = 0.0 ! ! A9 A(6,5,7) 122.4041 -DE/DX = 0.0 ! ! A10 A(5,7,8) 122.4059 -DE/DX = 0.0 ! ! A11 A(5,7,9) 121.9014 -DE/DX = 0.0 ! ! A12 A(8,7,9) 115.6673 -DE/DX = 0.0 ! ! A13 A(7,9,10) 107.976 -DE/DX = 0.0 ! ! A14 A(7,9,11) 110.3395 -DE/DX = 0.0 ! ! A15 A(7,9,12) 113.3641 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9025 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5622 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4162 -DE/DX = 0.0 ! ! A19 A(3,12,9) 113.3613 -DE/DX = 0.0 ! ! A20 A(3,12,13) 107.9798 -DE/DX = 0.0 ! ! A21 A(3,12,14) 110.3377 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.5615 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.4168 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9036 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.4947 -DE/DX = 0.0 ! ! D2 D(2,1,3,12) 178.5805 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -179.6578 -DE/DX = 0.0 ! ! D4 D(5,1,3,12) -1.572 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -10.94 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 169.1971 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 169.2045 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -10.6584 -DE/DX = 0.0 ! ! D9 D(1,3,12,9) 23.4394 -DE/DX = 0.0 ! ! D10 D(1,3,12,13) -98.1359 -DE/DX = 0.0 ! ! D11 D(1,3,12,14) 146.553 -DE/DX = 0.0 ! ! D12 D(4,3,12,9) -158.3535 -DE/DX = 0.0 ! ! D13 D(4,3,12,13) 80.0712 -DE/DX = 0.0 ! ! D14 D(4,3,12,14) -35.2398 -DE/DX = 0.0 ! ! D15 D(1,5,7,8) -179.6531 -DE/DX = 0.0 ! ! D16 D(1,5,7,9) -1.5697 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) 0.4915 -DE/DX = 0.0 ! ! D18 D(6,5,7,9) 178.575 -DE/DX = 0.0 ! ! D19 D(5,7,9,10) -98.1375 -DE/DX = 0.0 ! ! D20 D(5,7,9,11) 146.554 -DE/DX = 0.0 ! ! D21 D(5,7,9,12) 23.4378 -DE/DX = 0.0 ! ! D22 D(8,7,9,10) 80.0673 -DE/DX = 0.0 ! ! D23 D(8,7,9,11) -35.2412 -DE/DX = 0.0 ! ! D24 D(8,7,9,12) -158.3574 -DE/DX = 0.0 ! ! D25 D(7,9,12,3) -32.6776 -DE/DX = 0.0 ! ! D26 D(7,9,12,13) 88.0076 -DE/DX = 0.0 ! ! D27 D(7,9,12,14) -156.2969 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) 88.005 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -151.3098 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -35.6142 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) -156.3007 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -35.6155 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 80.0801 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271056 0.728182 0.080425 2 1 0 2.235341 1.208624 0.226457 3 6 0 0.120660 1.419028 0.048853 4 1 0 0.086971 2.499701 0.159592 5 6 0 1.271344 -0.727684 -0.080451 6 1 0 2.235842 -1.207739 -0.226381 7 6 0 0.121210 -1.419008 -0.048853 8 1 0 0.087984 -2.499690 -0.159518 9 6 0 -1.201942 -0.748031 0.184791 10 1 0 -1.461525 -0.866013 1.259719 11 1 0 -2.001373 -1.266698 -0.379078 12 6 0 -1.202245 0.747584 -0.184806 13 1 0 -1.461911 0.865444 -1.259651 14 1 0 -2.001827 1.265947 0.379110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087196 0.000000 3 C 1.342265 2.132531 0.000000 4 H 2.132277 2.507358 1.086854 0.000000 5 C 1.464728 2.184667 2.439091 3.446212 0.000000 6 H 2.184658 2.458429 3.383734 4.302526 1.087200 7 C 2.439115 3.383755 2.839717 3.924398 1.342287 8 H 3.446214 4.302524 3.924390 5.009565 2.132275 9 C 2.881981 3.955395 2.542420 3.494237 2.487551 10 H 3.376269 4.363321 3.031653 3.864732 3.046927 11 H 3.859985 4.944051 3.449532 4.340174 3.330224 12 C 2.487557 3.492663 1.501836 2.202408 2.882004 13 H 3.046925 3.999495 2.126774 2.661594 3.376278 14 H 3.330190 4.240304 2.153475 2.435860 3.859975 6 7 8 9 10 6 H 0.000000 7 C 2.132562 0.000000 8 H 2.507370 1.086841 0.000000 9 C 3.492671 1.501842 2.202446 0.000000 10 H 3.999474 2.126785 2.661600 1.112103 0.000000 11 H 4.240375 2.153510 2.435957 1.107273 1.771338 12 C 3.955434 2.542467 3.494298 1.540606 2.181186 13 H 4.363383 3.031670 3.864789 2.181123 3.056987 14 H 4.944045 3.449554 4.340213 2.175703 2.369104 11 12 13 14 11 H 0.000000 12 C 2.175702 0.000000 13 H 2.369063 1.112029 0.000000 14 H 2.643698 1.107264 1.771285 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.271058 0.728179 0.080425 2 1 0 2.235344 1.208618 0.226457 3 6 0 0.120663 1.419028 0.048853 4 1 0 0.086977 2.499701 0.159592 5 6 0 1.271342 -0.727687 -0.080451 6 1 0 2.235839 -1.207745 -0.226381 7 6 0 0.121207 -1.419008 -0.048853 8 1 0 0.087978 -2.499690 -0.159518 9 6 0 -1.201944 -0.748028 0.184791 10 1 0 -1.461527 -0.866009 1.259719 11 1 0 -2.001376 -1.266693 -0.379078 12 6 0 -1.202243 0.747587 -0.184806 13 1 0 -1.461909 0.865448 -1.259651 14 1 0 -2.001824 1.265952 0.379110 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832713 5.0088664 2.6464156 1|1| IMPERIAL COLLEGE-CHWS-292|FOpt|RPM6|ZDO|C6H8|CF1014|25-Jan-2017|0 ||# opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultra fine pop=full||Title Card Required||0,1|C,1.271056,0.728182,0.080425|H ,2.235341,1.208624,0.226457|C,0.12066,1.419028,0.048853|H,0.086971,2.4 99701,0.159592|C,1.271344,-0.727684,-0.080451|H,2.235842,-1.207739,-0. 226381|C,0.12121,-1.419008,-0.048853|H,0.087984,-2.49969,-0.159518|C,- 1.201942,-0.748031,0.184791|H,-1.461525,-0.866013,1.259719|H,-2.001373 ,-1.266698,-0.379078|C,-1.202245,0.747584,-0.184806|H,-1.461911,0.8654 44,-1.259651|H,-2.001827,1.265947,0.37911||Version=EM64W-G09RevD.01|St ate=1-A|HF=0.0310462|RMSD=5.040e-009|RMSF=1.170e-005|Dipole=-0.2950643 ,-0.0000621,0.0000918|PG=C01 [X(C6H8)]||@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 25 16:13:29 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\final cyclohexadiene mo visuali thing pm6 opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.271056,0.728182,0.080425 H,0,2.235341,1.208624,0.226457 C,0,0.12066,1.419028,0.048853 H,0,0.086971,2.499701,0.159592 C,0,1.271344,-0.727684,-0.080451 H,0,2.235842,-1.207739,-0.226381 C,0,0.12121,-1.419008,-0.048853 H,0,0.087984,-2.49969,-0.159518 C,0,-1.201942,-0.748031,0.184791 H,0,-1.461525,-0.866013,1.259719 H,0,-2.001373,-1.266698,-0.379078 C,0,-1.202245,0.747584,-0.184806 H,0,-1.461911,0.865444,-1.259651 H,0,-2.001827,1.265947,0.37911 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3423 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4647 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(3,12) 1.5018 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0872 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3423 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0868 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5018 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1121 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1073 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5406 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.112 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1073 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.4034 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 116.9887 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.6078 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 122.4069 calculate D2E/DX2 analytically ! ! A5 A(1,3,12) 121.904 calculate D2E/DX2 analytically ! ! A6 A(4,3,12) 115.6637 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 116.9876 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 120.6082 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 122.4041 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 122.4059 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 121.9014 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 115.6673 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 107.976 calculate D2E/DX2 analytically ! ! A14 A(7,9,11) 110.3395 calculate D2E/DX2 analytically ! ! A15 A(7,9,12) 113.3641 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.9025 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.5622 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.4162 calculate D2E/DX2 analytically ! ! A19 A(3,12,9) 113.3613 calculate D2E/DX2 analytically ! ! A20 A(3,12,13) 107.9798 calculate D2E/DX2 analytically ! ! A21 A(3,12,14) 110.3377 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.5615 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.4168 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.9036 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.4947 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,12) 178.5805 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -179.6578 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,12) -1.572 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -10.94 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 169.1971 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) 169.2045 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) -10.6584 calculate D2E/DX2 analytically ! ! D9 D(1,3,12,9) 23.4394 calculate D2E/DX2 analytically ! ! D10 D(1,3,12,13) -98.1359 calculate D2E/DX2 analytically ! ! D11 D(1,3,12,14) 146.553 calculate D2E/DX2 analytically ! ! D12 D(4,3,12,9) -158.3535 calculate D2E/DX2 analytically ! ! D13 D(4,3,12,13) 80.0712 calculate D2E/DX2 analytically ! ! D14 D(4,3,12,14) -35.2398 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,8) -179.6531 calculate D2E/DX2 analytically ! ! D16 D(1,5,7,9) -1.5697 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,8) 0.4915 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,9) 178.575 calculate D2E/DX2 analytically ! ! D19 D(5,7,9,10) -98.1375 calculate D2E/DX2 analytically ! ! D20 D(5,7,9,11) 146.554 calculate D2E/DX2 analytically ! ! D21 D(5,7,9,12) 23.4378 calculate D2E/DX2 analytically ! ! D22 D(8,7,9,10) 80.0673 calculate D2E/DX2 analytically ! ! D23 D(8,7,9,11) -35.2412 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,12) -158.3574 calculate D2E/DX2 analytically ! ! D25 D(7,9,12,3) -32.6776 calculate D2E/DX2 analytically ! ! D26 D(7,9,12,13) 88.0076 calculate D2E/DX2 analytically ! ! D27 D(7,9,12,14) -156.2969 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,3) 88.005 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) -151.3098 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -35.6142 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,3) -156.3007 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) -35.6155 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) 80.0801 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 1.271056 0.728182 0.080425 2 1 0 2.235341 1.208624 0.226457 3 6 0 0.120660 1.419028 0.048853 4 1 0 0.086971 2.499701 0.159592 5 6 0 1.271344 -0.727684 -0.080451 6 1 0 2.235842 -1.207739 -0.226381 7 6 0 0.121210 -1.419008 -0.048853 8 1 0 0.087984 -2.499690 -0.159518 9 6 0 -1.201942 -0.748031 0.184791 10 1 0 -1.461525 -0.866013 1.259719 11 1 0 -2.001373 -1.266698 -0.379078 12 6 0 -1.202245 0.747584 -0.184806 13 1 0 -1.461911 0.865444 -1.259651 14 1 0 -2.001827 1.265947 0.379110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087196 0.000000 3 C 1.342265 2.132531 0.000000 4 H 2.132277 2.507358 1.086854 0.000000 5 C 1.464728 2.184667 2.439091 3.446212 0.000000 6 H 2.184658 2.458429 3.383734 4.302526 1.087200 7 C 2.439115 3.383755 2.839717 3.924398 1.342287 8 H 3.446214 4.302524 3.924390 5.009565 2.132275 9 C 2.881981 3.955395 2.542420 3.494237 2.487551 10 H 3.376269 4.363321 3.031653 3.864732 3.046927 11 H 3.859985 4.944051 3.449532 4.340174 3.330224 12 C 2.487557 3.492663 1.501836 2.202408 2.882004 13 H 3.046925 3.999495 2.126774 2.661594 3.376278 14 H 3.330190 4.240304 2.153475 2.435860 3.859975 6 7 8 9 10 6 H 0.000000 7 C 2.132562 0.000000 8 H 2.507370 1.086841 0.000000 9 C 3.492671 1.501842 2.202446 0.000000 10 H 3.999474 2.126785 2.661600 1.112103 0.000000 11 H 4.240375 2.153510 2.435957 1.107273 1.771338 12 C 3.955434 2.542467 3.494298 1.540606 2.181186 13 H 4.363383 3.031670 3.864789 2.181123 3.056987 14 H 4.944045 3.449554 4.340213 2.175703 2.369104 11 12 13 14 11 H 0.000000 12 C 2.175702 0.000000 13 H 2.369063 1.112029 0.000000 14 H 2.643698 1.107264 1.771285 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.271058 0.728179 0.080425 2 1 0 2.235344 1.208618 0.226457 3 6 0 0.120663 1.419028 0.048853 4 1 0 0.086977 2.499701 0.159592 5 6 0 1.271342 -0.727687 -0.080451 6 1 0 2.235839 -1.207745 -0.226381 7 6 0 0.121207 -1.419008 -0.048853 8 1 0 0.087978 -2.499690 -0.159518 9 6 0 -1.201944 -0.748028 0.184791 10 1 0 -1.461527 -0.866009 1.259719 11 1 0 -2.001376 -1.266693 -0.379078 12 6 0 -1.202243 0.747587 -0.184806 13 1 0 -1.461909 0.865448 -1.259651 14 1 0 -2.001824 1.265952 0.379110 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832713 5.0088664 2.6464156 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.401951116836 1.376058573883 0.151981052444 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 4.224187909154 2.283957904296 0.427941539082 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 C3 Shell 3 SP 6 bf 6 - 9 0.228020936595 2.681573649375 0.092318618977 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 H4 Shell 4 S 6 bf 10 - 10 0.164362965028 4.723749814821 0.301585001206 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 2.402488605707 -1.375129453624 -0.152030528910 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 4.225123454939 -2.282306405652 -0.427798263482 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 0.229047123257 -2.681537148430 -0.092318962563 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.166254070600 -4.723730011062 -0.301445505059 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -2.271344676948 -1.413568240236 0.349204210029 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -2.761886002896 -1.636520704909 2.380523742599 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 H11 Shell 11 S 6 bf 26 - 26 -3.782052734642 -2.393703116665 -0.716353774795 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 C12 Shell 12 SP 6 bf 27 - 30 -2.271910327356 1.412734511397 -0.349232899507 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 H13 Shell 13 S 6 bf 31 - 31 -2.762607406746 1.635458837740 -2.380395584809 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -3.782898923987 2.392302327248 0.716413902445 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 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9119388875 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\final cyclohexadiene mo visuali thing pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310461682578E-01 A.U. after 2 cycles NFock= 1 Conv=0.69D-09 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.98D-01 Max=3.19D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.16D-02 Max=2.12D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.19D-03 Max=4.85D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.02D-03 Max=6.80D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.36D-05 Max=4.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.32D-05 Max=6.00D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.67D-06 Max=6.21D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.15D-07 Max=1.13D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=2.68D-08 Max=1.12D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.25D-09 Max=1.20D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.26 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) Virtual (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 -- -1.07517 -0.95090 -0.94715 -0.79633 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60671 -0.55673 -0.53172 -0.51212 Alpha occ. eigenvalues -- -0.48649 -0.46497 -0.42932 -0.41361 -0.41196 Alpha occ. eigenvalues -- -0.32410 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14675 0.15498 0.17005 Alpha virt. eigenvalues -- 0.18074 0.20115 0.21097 0.21259 0.22116 Alpha virt. eigenvalues -- 0.22422 0.22950 0.23262 0.23622 0.24156 Alpha virt. eigenvalues -- 0.24175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07517 -0.95090 -0.94715 -0.79633 -0.75834 1 1 C 1S 0.34932 0.41087 0.26889 0.28002 -0.21038 2 1PX -0.12158 0.01930 -0.11021 0.00442 -0.23645 3 1PY -0.04470 -0.07129 0.18263 0.17510 0.24199 4 1PZ -0.01267 -0.00810 0.00243 0.02987 0.01010 5 2 H 1S 0.10393 0.18165 0.11473 0.17470 -0.15801 6 3 C 1S 0.36472 0.07056 0.47017 0.02811 0.36308 7 1PX 0.00569 0.23048 0.03388 0.31087 -0.01531 8 1PY -0.12125 -0.02921 -0.00387 -0.01214 0.14839 9 1PZ -0.01142 0.01592 -0.00726 0.04998 0.01075 10 4 H 1S 0.11485 0.01522 0.21442 0.00145 0.25551 11 5 C 1S 0.34929 0.41107 -0.26857 -0.28008 -0.21035 12 1PX -0.12158 0.01919 0.11017 -0.00453 -0.23635 13 1PY 0.04467 0.07116 0.18273 0.17507 -0.24210 14 1PZ 0.01268 0.00811 0.00242 0.02986 -0.01010 15 6 H 1S 0.10392 0.18173 -0.11458 -0.17474 -0.15799 16 7 C 1S 0.36468 0.07095 -0.47015 -0.02808 0.36308 17 1PX 0.00564 0.23047 -0.03368 -0.31089 -0.01521 18 1PY 0.12125 0.02930 -0.00388 -0.01226 -0.14839 19 1PZ 0.01141 -0.01591 -0.00728 0.04998 -0.01075 20 8 H 1S 0.11483 0.01540 -0.21442 -0.00143 0.25551 21 9 C 1S 0.37222 -0.39219 -0.22999 0.36239 -0.14257 22 1PX 0.08398 0.07813 -0.08285 -0.03386 0.18520 23 1PY 0.05427 -0.07263 0.14030 -0.19051 -0.16071 24 1PZ -0.02389 0.01455 0.00013 0.05623 -0.00516 25 10 H 1S 0.14656 -0.17422 -0.10012 0.20732 -0.08264 26 11 H 1S 0.13630 -0.19299 -0.10733 0.21094 -0.09711 27 12 C 1S 0.37225 -0.39242 0.22962 -0.36236 -0.14253 28 1PX 0.08401 0.07804 0.08285 0.03395 0.18514 29 1PY -0.05423 0.07253 0.14040 -0.19049 0.16080 30 1PZ 0.02388 -0.01454 0.00012 0.05624 0.00517 31 13 H 1S 0.14658 -0.17434 0.09996 -0.20732 -0.08264 32 14 H 1S 0.13631 -0.19309 0.10716 -0.21093 -0.09708 6 7 8 9 10 O O O O O Eigenvalues -- -0.63244 -0.60671 -0.55673 -0.53172 -0.51212 1 1 C 1S -0.04096 -0.20920 0.11563 -0.00195 -0.03964 2 1PX -0.32150 -0.14073 0.16134 -0.22068 0.29782 3 1PY -0.18849 -0.10378 0.03915 0.33084 0.01688 4 1PZ -0.03529 0.02569 0.15475 0.04168 0.04528 5 2 H 1S -0.26174 -0.21539 0.18718 -0.03744 0.18070 6 3 C 1S -0.03060 0.20394 -0.12605 -0.02744 -0.06117 7 1PX -0.01820 -0.12296 -0.03432 0.40124 -0.02340 8 1PY -0.34721 0.17815 -0.07052 -0.04379 0.46607 9 1PZ -0.03093 0.10279 0.16514 0.07996 0.03260 10 4 H 1S -0.24141 0.23260 -0.10340 -0.05361 0.31622 11 5 C 1S -0.04091 0.20921 -0.11564 -0.00194 0.03964 12 1PX -0.32154 0.14084 -0.16135 -0.22054 -0.29784 13 1PY 0.18834 -0.10373 0.03915 -0.33094 0.01672 14 1PZ 0.03526 0.02569 0.15474 -0.04166 0.04526 15 6 H 1S -0.26169 0.21544 -0.18719 -0.03744 -0.18069 16 7 C 1S -0.03064 -0.20394 0.12604 -0.02744 0.06117 17 1PX -0.01831 0.12285 0.03431 0.40124 0.02324 18 1PY 0.34723 0.17815 -0.07047 0.04392 0.46611 19 1PZ 0.03091 0.10277 0.16514 -0.07994 0.03257 20 8 H 1S -0.24145 -0.23256 0.10338 -0.05360 -0.31624 21 9 C 1S -0.01648 0.15889 -0.09261 0.00265 0.04647 22 1PX 0.23732 -0.13175 0.17400 -0.28020 0.16773 23 1PY 0.14476 0.01448 0.13007 0.28177 -0.01805 24 1PZ -0.01268 0.31017 0.38938 -0.05201 -0.11718 25 10 H 1S -0.06581 0.29265 0.17930 -0.00790 -0.08670 26 11 H 1S -0.16303 0.02866 -0.31708 0.07132 -0.01688 27 12 C 1S -0.01650 -0.15887 0.09261 0.00265 -0.04647 28 1PX 0.23740 0.13173 -0.17401 -0.28010 -0.16772 29 1PY -0.14467 0.01455 0.13001 -0.28186 -0.01811 30 1PZ 0.01270 0.31021 0.38942 0.05208 -0.11718 31 13 H 1S -0.06584 -0.29267 -0.17932 -0.00793 0.08671 32 14 H 1S -0.16304 -0.02861 0.31708 0.07134 0.01687 11 12 13 14 15 O O O O O Eigenvalues -- -0.48649 -0.46497 -0.42932 -0.41361 -0.41196 1 1 C 1S -0.06573 -0.00485 -0.03305 -0.01169 -0.01111 2 1PX 0.23774 -0.01024 -0.29558 0.02735 -0.07480 3 1PY 0.27290 0.14407 0.01443 0.32690 -0.06634 4 1PZ 0.05064 -0.08853 -0.02155 0.06118 0.54127 5 2 H 1S 0.22443 0.02991 -0.24244 0.14810 -0.02745 6 3 C 1S 0.01140 -0.02647 -0.02613 0.00307 0.02375 7 1PX -0.09262 0.09910 0.36440 -0.05663 -0.03229 8 1PY -0.03131 -0.03981 0.08593 -0.30992 -0.05780 9 1PZ 0.00193 -0.22096 0.07309 0.00260 0.37221 10 4 H 1S -0.01824 -0.07112 0.05367 -0.27224 -0.00092 11 5 C 1S -0.06574 -0.00484 0.03304 -0.01171 0.01108 12 1PX 0.23783 -0.01013 0.29560 0.02737 0.07482 13 1PY -0.27281 -0.14408 0.01449 -0.32683 -0.06657 14 1PZ -0.05060 0.08856 -0.02156 -0.06168 0.54119 15 6 H 1S 0.22441 0.02996 0.24247 0.14804 0.02758 16 7 C 1S 0.01140 -0.02648 0.02613 0.00309 -0.02374 17 1PX -0.09261 0.09904 -0.36446 -0.05673 0.03225 18 1PY 0.03126 0.03987 0.08584 0.30991 -0.05747 19 1PZ -0.00192 0.22101 0.07305 -0.00300 0.37217 20 8 H 1S -0.01822 -0.07113 -0.05371 -0.27221 0.00067 21 9 C 1S 0.08630 -0.00599 0.01229 0.00237 -0.01456 22 1PX 0.30830 0.02547 0.38987 0.05547 -0.04400 23 1PY 0.36760 -0.09162 -0.02978 -0.38122 -0.04430 24 1PZ -0.04530 0.48281 -0.01742 -0.11139 -0.15243 25 10 H 1S -0.07123 0.36243 -0.07749 -0.06751 -0.11898 26 11 H 1S -0.23868 -0.17575 -0.20893 0.16660 0.10623 27 12 C 1S 0.08630 -0.00600 -0.01228 0.00237 0.01455 28 1PX 0.30847 0.02537 -0.38983 0.05536 0.04406 29 1PY -0.36749 0.09163 -0.02990 0.38129 -0.04390 30 1PZ 0.04527 -0.48276 -0.01732 0.11153 -0.15232 31 13 H 1S -0.07122 0.36240 0.07743 -0.06763 0.11890 32 14 H 1S -0.23870 -0.17572 0.20896 0.16667 -0.10606 16 17 18 19 20 O V V V V Eigenvalues -- -0.32410 0.02134 0.07994 0.14675 0.15498 1 1 C 1S -0.00150 0.00105 0.00029 -0.04306 0.01232 2 1PX 0.03036 0.04215 -0.05698 -0.01185 0.11579 3 1PY 0.04747 0.04452 -0.05951 0.20459 -0.01878 4 1PZ -0.41934 -0.41480 0.54850 0.00409 0.02015 5 2 H 1S -0.01083 0.01363 0.01831 -0.07497 -0.16275 6 3 C 1S 0.01013 -0.00172 -0.00829 -0.08869 -0.18849 7 1PX 0.04701 -0.06788 0.02725 0.11935 0.39917 8 1PY 0.04317 -0.05692 0.04898 0.16482 0.15519 9 1PZ -0.50393 0.54963 -0.42513 0.07058 0.04848 10 4 H 1S -0.00313 0.00765 0.00705 -0.15720 0.00693 11 5 C 1S -0.00151 -0.00104 0.00032 0.04306 0.01227 12 1PX 0.03037 -0.04215 -0.05698 0.01181 0.11579 13 1PY -0.04745 0.04448 0.05948 0.20461 0.01871 14 1PZ 0.41938 -0.41483 -0.54849 0.00408 -0.02016 15 6 H 1S -0.01083 -0.01363 0.01829 0.07492 -0.16279 16 7 C 1S 0.01014 0.00172 -0.00829 0.08862 -0.18855 17 1PX 0.04703 0.06790 0.02725 -0.11927 0.39932 18 1PY -0.04311 -0.05686 -0.04894 0.16471 -0.15512 19 1PZ 0.50395 0.54965 0.42510 0.07054 -0.04850 20 8 H 1S -0.00313 -0.00764 0.00706 0.15720 0.00688 21 9 C 1S 0.01285 -0.02400 0.00915 0.11213 0.13871 22 1PX -0.01437 -0.00085 -0.00354 -0.12502 0.41393 23 1PY 0.04031 -0.04867 0.02001 0.57415 -0.12561 24 1PZ -0.16649 -0.01306 -0.00302 -0.07696 -0.07866 25 10 H 1S -0.15996 -0.08549 -0.07690 0.01984 0.06990 26 11 H 1S 0.08604 0.05958 0.04038 0.08589 0.14289 27 12 C 1S 0.01285 0.02399 0.00914 -0.11207 0.13871 28 1PX -0.01436 0.00087 -0.00353 0.12496 0.41379 29 1PY -0.04032 -0.04866 -0.02000 0.57424 0.12557 30 1PZ 0.16648 -0.01306 0.00302 -0.07694 0.07861 31 13 H 1S -0.15994 0.08548 -0.07689 -0.01982 0.06986 32 14 H 1S 0.08604 -0.05957 0.04038 -0.08584 0.14294 21 22 23 24 25 V V V V V Eigenvalues -- 0.17005 0.18074 0.20115 0.21097 0.21259 1 1 C 1S -0.18614 -0.15565 0.06295 -0.16950 -0.04971 2 1PX 0.05139 -0.11394 -0.06029 0.31972 -0.29450 3 1PY 0.35332 0.42366 -0.02576 -0.10204 -0.00505 4 1PZ 0.05437 0.03671 0.01401 0.01530 -0.05765 5 2 H 1S -0.08293 0.04916 0.01333 -0.10575 0.29903 6 3 C 1S -0.10617 0.13960 0.01502 0.23420 -0.28249 7 1PX 0.18757 -0.33438 -0.09105 0.13807 -0.07035 8 1PY 0.14815 0.02657 0.02003 -0.30083 -0.07527 9 1PZ 0.00221 -0.02532 -0.07174 0.00351 0.01946 10 4 H 1S -0.06683 -0.17828 -0.02593 0.10685 0.27616 11 5 C 1S 0.18616 0.15563 -0.06298 -0.16959 -0.04961 12 1PX -0.05152 0.11375 0.06038 0.31970 -0.29453 13 1PY 0.35330 0.42371 -0.02572 0.10224 0.00496 14 1PZ 0.05436 0.03671 0.01402 -0.01530 0.05764 15 6 H 1S 0.08289 -0.04913 -0.01337 -0.10567 0.29900 16 7 C 1S 0.10615 -0.13960 -0.01500 0.23430 -0.28251 17 1PX -0.18757 0.33435 0.09110 0.13800 -0.07042 18 1PY 0.14802 0.02671 0.02012 0.30090 0.07518 19 1PZ 0.00218 -0.02532 -0.07178 -0.00351 -0.01946 20 8 H 1S 0.06679 0.17828 0.02596 0.10679 0.27614 21 9 C 1S -0.25639 0.10144 0.04425 -0.14679 -0.05415 22 1PX -0.26863 0.26751 0.21439 0.00398 0.16334 23 1PY -0.24344 -0.10128 0.07836 0.12511 0.05883 24 1PZ 0.20691 -0.11177 0.38281 0.21980 0.18861 25 10 H 1S -0.12326 0.10257 -0.37300 -0.10152 -0.10955 26 11 H 1S 0.00343 0.00063 0.37034 0.27459 0.26510 27 12 C 1S 0.25642 -0.10146 -0.04417 -0.14677 -0.05421 28 1PX 0.26880 -0.26750 -0.21438 0.00411 0.16341 29 1PY -0.24333 -0.10138 0.07827 -0.12515 -0.05878 30 1PZ 0.20689 -0.11172 0.38253 -0.21996 -0.18867 31 13 H 1S 0.12324 -0.10252 0.37271 -0.10167 -0.10956 32 14 H 1S -0.00341 -0.00065 -0.37021 0.27474 0.26521 26 27 28 29 30 V V V V V Eigenvalues -- 0.22116 0.22422 0.22950 0.23262 0.23622 1 1 C 1S -0.37796 -0.15501 0.11223 -0.27824 0.00610 2 1PX 0.07964 0.01404 0.09917 -0.12293 0.15792 3 1PY -0.13403 -0.08569 0.10599 0.07879 -0.15171 4 1PZ -0.01056 0.01377 0.01887 -0.00103 -0.00739 5 2 H 1S 0.28634 0.13088 -0.20202 0.26065 -0.06314 6 3 C 1S 0.30311 -0.04312 -0.20098 -0.14079 0.21772 7 1PX 0.20348 0.09311 0.01846 0.11666 0.13131 8 1PY -0.04703 -0.24780 -0.23517 -0.25036 0.15913 9 1PZ 0.01220 -0.06658 -0.01304 -0.01617 0.02865 10 4 H 1S -0.18403 0.25464 0.34816 0.30981 -0.26531 11 5 C 1S 0.37827 -0.15412 0.11188 0.27857 -0.00563 12 1PX -0.07944 0.01385 0.09924 0.12303 -0.15772 13 1PY -0.13425 0.08536 -0.10578 0.07859 -0.15214 14 1PZ -0.01052 -0.01380 -0.01884 -0.00104 -0.00744 15 6 H 1S -0.28676 0.13018 -0.20171 -0.26108 0.06259 16 7 C 1S -0.30299 -0.04376 -0.20079 0.14060 -0.21802 17 1PX -0.20359 0.09245 0.01866 -0.11671 -0.13167 18 1PY -0.04746 0.24773 0.23522 -0.25033 0.15921 19 1PZ 0.01206 0.06657 0.01302 -0.01616 0.02865 20 8 H 1S 0.18363 0.25500 0.34807 -0.30963 0.26563 21 9 C 1S 0.18547 -0.14360 0.24017 -0.19588 -0.32665 22 1PX -0.03039 -0.02022 -0.12247 0.10557 0.17976 23 1PY 0.01211 -0.02725 -0.14497 0.11476 -0.01868 24 1PZ 0.03957 -0.35370 0.05705 -0.02110 -0.04376 25 10 H 1S -0.16719 0.38845 -0.22243 0.16974 0.26704 26 11 H 1S -0.12762 -0.11015 -0.24862 0.22091 0.27185 27 12 C 1S -0.18511 -0.14367 0.23975 0.19604 0.32671 28 1PX 0.03036 -0.02036 -0.12225 -0.10566 -0.17978 29 1PY 0.01211 0.02735 0.14483 0.11475 -0.01878 30 1PZ 0.03880 0.35394 -0.05708 -0.02132 -0.04401 31 13 H 1S 0.16631 0.38871 -0.22216 -0.17006 -0.26732 32 14 H 1S 0.12777 -0.11034 -0.24815 -0.22095 -0.27177 31 32 V V Eigenvalues -- 0.24156 0.24175 1 1 C 1S -0.06453 -0.30161 2 1PX 0.43914 -0.05364 3 1PY 0.15095 -0.22827 4 1PZ 0.04803 -0.03590 5 2 H 1S -0.33710 0.32019 6 3 C 1S 0.13306 0.12275 7 1PX 0.07093 0.26168 8 1PY -0.30252 0.00999 9 1PZ -0.02419 0.03581 10 4 H 1S 0.15651 -0.08189 11 5 C 1S 0.06542 -0.30127 12 1PX -0.43902 -0.05515 13 1PY 0.15011 0.22859 14 1PZ 0.04790 0.03602 15 6 H 1S 0.33614 0.32115 16 7 C 1S -0.13338 0.12221 17 1PX -0.07158 0.26128 18 1PY -0.30254 -0.01077 19 1PZ -0.02406 -0.03585 20 8 H 1S -0.15631 -0.08227 21 9 C 1S 0.09422 0.23924 22 1PX 0.11214 -0.07270 23 1PY 0.04875 -0.13443 24 1PZ -0.00116 0.04972 25 10 H 1S -0.03227 -0.19173 26 11 H 1S 0.02036 -0.19572 27 12 C 1S -0.09497 0.23939 28 1PX -0.11193 -0.07329 29 1PY 0.04830 0.13457 30 1PZ -0.00097 -0.04983 31 13 H 1S 0.03289 -0.19204 32 14 H 1S -0.01976 -0.19611 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10378 2 1PX 0.06272 1.04216 3 1PY 0.02540 0.03101 0.99237 4 1PZ 0.00588 0.00723 -0.00240 1.02859 5 2 H 1S 0.57198 0.70716 0.35433 0.10618 0.85855 6 3 C 1S 0.32145 -0.44513 0.25142 -0.00874 -0.01908 7 1PX 0.42645 -0.40266 0.33510 -0.09371 -0.01107 8 1PY -0.27198 0.33567 -0.06063 -0.08032 0.01484 9 1PZ 0.00972 -0.09519 -0.07996 0.93344 -0.00120 10 4 H 1S -0.01903 0.01911 -0.00717 0.00103 -0.01486 11 5 C 1S 0.26151 -0.01137 -0.47042 -0.05191 -0.01845 12 1PX -0.01155 0.08342 0.00204 0.00492 0.00237 13 1PY 0.47042 -0.00174 -0.66742 -0.10342 -0.02391 14 1PZ 0.05190 -0.00489 -0.10341 0.25519 0.00362 15 6 H 1S -0.01845 0.00236 0.02391 -0.00362 -0.01067 16 7 C 1S 0.00145 0.00692 0.00458 -0.00218 0.03724 17 1PX -0.00210 0.00874 0.01904 0.00817 0.04270 18 1PY -0.01014 -0.00912 0.01603 0.00568 0.02852 19 1PZ -0.00254 -0.01096 0.00029 -0.00942 -0.02039 20 8 H 1S 0.04852 -0.00218 -0.07672 -0.01204 -0.01297 21 9 C 1S -0.02508 0.01515 0.01628 -0.01731 0.00954 22 1PX -0.02167 0.00152 0.02824 0.00121 0.00576 23 1PY -0.00859 0.01958 -0.01546 -0.03519 0.00296 24 1PZ 0.00872 -0.00559 -0.00469 -0.00231 -0.00205 25 10 H 1S 0.00326 -0.00082 -0.00249 0.00505 0.00480 26 11 H 1S 0.00739 -0.00416 -0.00365 0.00822 0.00615 27 12 C 1S 0.00014 0.01142 0.00315 0.00679 0.04464 28 1PX -0.00919 0.02708 -0.01493 0.01046 0.07566 29 1PY 0.00282 0.01785 0.00774 -0.00040 0.03387 30 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-0.00454 0.02138 -0.01302 25 10 H 1S 0.00298 -0.00932 -0.00552 0.02857 0.00135 26 11 H 1S 0.03495 -0.04241 -0.02381 -0.02770 -0.01048 27 12 C 1S 0.23050 -0.37054 -0.21346 -0.06818 -0.02163 28 1PX 0.43371 -0.53472 -0.32563 -0.11352 -0.02833 29 1PY 0.19623 -0.29331 -0.06888 -0.04180 -0.01003 30 1PZ 0.08578 -0.13165 -0.07630 0.12740 -0.01048 31 13 H 1S 0.00148 0.00435 0.00591 -0.04353 0.01378 32 14 H 1S -0.00634 -0.00296 0.00273 0.02993 -0.01092 11 12 13 14 15 11 5 C 1S 1.10379 12 1PX 0.06272 1.04218 13 1PY -0.02538 -0.03099 0.99235 14 1PZ -0.00588 -0.00723 -0.00240 1.02859 15 6 H 1S 0.57197 0.70731 -0.35406 -0.10613 0.85855 16 7 C 1S 0.32144 -0.44502 -0.25159 0.00875 -0.01908 17 1PX 0.42634 -0.40240 -0.33524 0.09375 -0.01106 18 1PY 0.27215 -0.33580 -0.06091 -0.08024 -0.01484 19 1PZ -0.00976 0.09521 -0.07988 0.93346 0.00121 20 8 H 1S -0.01903 0.01911 0.00718 -0.00103 -0.01485 21 9 C 1S 0.00014 0.01142 -0.00315 -0.00679 0.04464 22 1PX -0.00919 0.02708 0.01494 -0.01045 0.07567 23 1PY -0.00282 -0.01784 0.00774 -0.00041 -0.03384 24 1PZ -0.00258 -0.00971 0.00804 -0.06768 -0.01461 25 10 H 1S 0.01125 -0.02343 0.00252 -0.10672 -0.00184 26 11 H 1S 0.03142 -0.02962 -0.02998 0.06737 -0.00877 27 12 C 1S -0.02508 0.01516 -0.01627 0.01731 0.00954 28 1PX -0.02167 0.00154 -0.02823 -0.00120 0.00576 29 1PY 0.00858 -0.01958 -0.01548 -0.03518 -0.00296 30 1PZ -0.00872 0.00559 -0.00469 -0.00231 0.00206 31 13 H 1S 0.00326 -0.00082 0.00249 -0.00505 0.00480 32 14 H 1S 0.00739 -0.00416 0.00364 -0.00822 0.00615 16 17 18 19 20 16 7 C 1S 1.11355 17 1PX -0.01196 0.97398 18 1PY -0.06107 0.00701 1.05069 19 1PZ -0.00692 -0.00202 0.00396 0.99192 20 8 H 1S 0.57191 -0.02389 -0.79457 -0.08124 0.86605 21 9 C 1S 0.23051 -0.37062 0.21333 0.06818 -0.02163 22 1PX 0.43378 -0.53495 0.32546 0.11351 -0.02834 23 1PY -0.19607 0.29314 -0.06865 -0.04174 0.01002 24 1PZ -0.08579 0.13169 -0.07626 0.12741 0.01048 25 10 H 1S 0.00148 0.00435 -0.00591 0.04354 0.01378 26 11 H 1S -0.00634 -0.00296 -0.00274 -0.02993 -0.01092 27 12 C 1S 0.00131 -0.00095 -0.00603 -0.00307 0.03094 28 1PX -0.00704 0.01102 0.00877 -0.01315 0.00193 29 1PY 0.00397 -0.01419 0.01577 0.01473 -0.05989 30 1PZ 0.00650 -0.00095 -0.00454 0.02137 0.01302 31 13 H 1S 0.00298 -0.00932 0.00551 -0.02857 0.00135 32 14 H 1S 0.03495 -0.04242 0.02379 0.02770 -0.01048 21 22 23 24 25 21 9 C 1S 1.08237 22 1PX -0.04216 1.03798 23 1PY -0.01953 0.03332 1.00232 24 1PZ 0.01427 0.01904 0.02137 1.13443 25 10 H 1S 0.49999 -0.17958 -0.06961 0.81975 0.85621 26 11 H 1S 0.51048 -0.59302 -0.38484 -0.45486 0.02222 27 12 C 1S 0.20049 0.02603 0.42682 -0.10625 0.00096 28 1PX 0.02620 0.08718 0.02217 -0.00203 0.00279 29 1PY -0.42683 -0.02187 -0.69722 0.19384 0.00220 30 1PZ 0.10626 0.00195 0.19385 0.01863 -0.01223 31 13 H 1S 0.00096 0.00279 -0.00219 0.01223 0.06239 32 14 H 1S -0.00992 -0.00837 -0.00796 -0.00166 -0.02181 26 27 28 29 30 26 11 H 1S 0.86505 27 12 C 1S -0.00992 1.08236 28 1PX -0.00838 -0.04217 1.03800 29 1PY 0.00796 0.01951 -0.03330 1.00229 30 1PZ 0.00166 -0.01427 -0.01905 0.02136 1.13443 31 13 H 1S -0.02181 0.50001 -0.17964 0.06954 -0.81973 32 14 H 1S 0.01481 0.51048 -0.59313 0.38461 0.45490 31 32 31 13 H 1S 0.85621 32 14 H 1S 0.02222 0.86505 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10378 2 1PX 0.00000 1.04216 3 1PY 0.00000 0.00000 0.99237 4 1PZ 0.00000 0.00000 0.00000 1.02859 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85855 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.11355 7 1PX 0.00000 0.97399 8 1PY 0.00000 0.00000 1.05069 9 1PZ 0.00000 0.00000 0.00000 0.99192 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86605 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.10379 12 1PX 0.00000 1.04218 13 1PY 0.00000 0.00000 0.99235 14 1PZ 0.00000 0.00000 0.00000 1.02859 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85855 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.11355 17 1PX 0.00000 0.97398 18 1PY 0.00000 0.00000 1.05069 19 1PZ 0.00000 0.00000 0.00000 0.99192 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86605 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.08237 22 1PX 0.00000 1.03798 23 1PY 0.00000 0.00000 1.00232 24 1PZ 0.00000 0.00000 0.00000 1.13443 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.85621 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.86505 27 12 C 1S 0.00000 1.08236 28 1PX 0.00000 0.00000 1.03800 29 1PY 0.00000 0.00000 0.00000 1.00229 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.13443 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.85621 32 14 H 1S 0.00000 0.86505 Gross orbital populations: 1 1 1 C 1S 1.10378 2 1PX 1.04216 3 1PY 0.99237 4 1PZ 1.02859 5 2 H 1S 0.85855 6 3 C 1S 1.11355 7 1PX 0.97399 8 1PY 1.05069 9 1PZ 0.99192 10 4 H 1S 0.86605 11 5 C 1S 1.10379 12 1PX 1.04218 13 1PY 0.99235 14 1PZ 1.02859 15 6 H 1S 0.85855 16 7 C 1S 1.11355 17 1PX 0.97398 18 1PY 1.05069 19 1PZ 0.99192 20 8 H 1S 0.86605 21 9 C 1S 1.08237 22 1PX 1.03798 23 1PY 1.00232 24 1PZ 1.13443 25 10 H 1S 0.85621 26 11 H 1S 0.86505 27 12 C 1S 1.08236 28 1PX 1.03800 29 1PY 1.00229 30 1PZ 1.13443 31 13 H 1S 0.85621 32 14 H 1S 0.86505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166897 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858553 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130153 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.866051 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166899 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858554 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.130152 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866050 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.257087 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856205 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865052 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257086 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.856209 0.000000 14 H 0.000000 0.865051 Mulliken charges: 1 1 C -0.166897 2 H 0.141447 3 C -0.130153 4 H 0.133949 5 C -0.166899 6 H 0.141446 7 C -0.130152 8 H 0.133950 9 C -0.257087 10 H 0.143795 11 H 0.134948 12 C -0.257086 13 H 0.143791 14 H 0.134949 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025450 3 C 0.003795 5 C -0.025453 7 C 0.003798 9 C 0.021656 12 C 0.021654 APT charges: 1 1 C -0.193146 2 H 0.161462 3 C -0.114445 4 H 0.156628 5 C -0.193154 6 H 0.161461 7 C -0.114444 8 H 0.156632 9 C -0.292177 10 H 0.141410 11 H 0.140273 12 C -0.292192 13 H 0.141419 14 H 0.140276 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031684 3 C 0.042183 5 C -0.031693 7 C 0.042187 9 C -0.010494 12 C -0.010497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7500 Y= -0.0002 Z= 0.0002 Tot= 0.7500 N-N= 1.329119388875D+02 E-N=-2.262883741473D+02 KE=-1.967728977795D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075166 -1.083081 2 O -0.950904 -0.960641 3 O -0.947148 -0.948084 4 O -0.796327 -0.790569 5 O -0.758338 -0.750704 6 O -0.632439 -0.618345 7 O -0.606708 -0.625543 8 O -0.556731 -0.567561 9 O -0.531724 -0.461635 10 O -0.512118 -0.499118 11 O -0.486489 -0.475846 12 O -0.464972 -0.475973 13 O -0.429321 -0.414624 14 O -0.413612 -0.410153 15 O -0.411960 -0.412550 16 O -0.324103 -0.344219 17 V 0.021341 -0.265261 18 V 0.079940 -0.225136 19 V 0.146748 -0.177306 20 V 0.154978 -0.185512 21 V 0.170050 -0.184987 22 V 0.180736 -0.164211 23 V 0.201150 -0.229352 24 V 0.210972 -0.180710 25 V 0.212587 -0.222934 26 V 0.221165 -0.228044 27 V 0.224224 -0.209754 28 V 0.229498 -0.228375 29 V 0.232623 -0.218975 30 V 0.236216 -0.211607 31 V 0.241559 -0.159637 32 V 0.241747 -0.195363 Total kinetic energy from orbitals=-1.967728977795D+01 Exact polarizability: 58.330 0.001 57.140 -0.001 0.108 20.317 Approx polarizability: 45.760 0.002 38.546 -0.001 0.677 13.667 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 --- -1.1851 -0.5008 -0.0716 0.0271 1.2299 1.8590 Low frequencies --- 120.3803 268.2609 437.8259 Diagonal vibrational polarizability: 2.9417413 2.0003120 7.3816329 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 -- 120.3802 268.2608 437.8259 Red. masses -- 1.7160 2.1101 1.9537 Frc consts -- 0.0147 0.0895 0.2207 IR Inten -- 0.4884 0.3591 0.1423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.08 0.01 0.01 -0.12 -0.01 -0.02 0.17 2 1 -0.03 -0.03 0.23 0.03 0.00 -0.18 -0.04 -0.08 0.55 3 6 -0.02 0.00 0.06 -0.01 0.00 0.18 0.02 0.01 -0.12 4 1 -0.05 -0.02 0.17 -0.04 -0.04 0.49 0.03 0.02 -0.21 5 6 -0.02 0.01 -0.08 -0.01 0.01 -0.12 -0.01 0.02 -0.17 6 1 -0.03 0.03 -0.23 -0.03 0.00 -0.18 -0.04 0.08 -0.55 7 6 -0.02 0.00 -0.06 0.01 0.00 0.18 0.02 -0.01 0.12 8 1 -0.05 0.02 -0.17 0.04 -0.04 0.49 0.03 -0.02 0.21 9 6 0.03 0.04 0.14 -0.03 0.00 -0.05 0.00 -0.01 0.00 10 1 0.28 0.25 0.22 -0.29 -0.03 -0.12 -0.21 -0.04 -0.06 11 1 -0.12 -0.04 0.42 0.10 0.00 -0.26 0.12 -0.01 -0.18 12 6 0.03 -0.04 -0.14 0.03 0.00 -0.05 0.00 0.01 0.00 13 1 0.28 -0.25 -0.22 0.29 -0.03 -0.12 -0.21 0.04 0.06 14 1 -0.12 0.04 -0.42 -0.10 0.00 -0.26 0.12 0.01 0.18 4 5 6 A A A Frequencies -- 493.8892 550.5192 711.6131 Red. masses -- 3.7255 5.9356 1.3257 Frc consts -- 0.5354 1.0599 0.3955 IR Inten -- 7.3279 0.5001 88.4237 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.14 0.02 -0.22 0.03 -0.01 0.07 0.05 -0.02 2 1 0.20 0.06 -0.10 -0.09 -0.19 -0.07 0.06 -0.01 0.26 3 6 0.11 0.05 -0.03 0.00 0.37 0.01 0.03 -0.03 -0.01 4 1 -0.05 0.06 -0.26 0.06 0.36 -0.12 -0.08 -0.07 0.36 5 6 -0.15 0.14 0.02 -0.22 -0.03 0.01 -0.07 0.05 -0.01 6 1 -0.20 0.06 -0.10 -0.09 0.19 0.07 -0.06 -0.01 0.26 7 6 -0.11 0.05 -0.03 0.00 -0.37 -0.01 -0.03 -0.03 -0.01 8 1 0.05 0.06 -0.26 0.06 -0.36 0.12 0.08 -0.07 0.36 9 6 -0.17 -0.17 0.06 0.19 -0.05 -0.04 -0.01 -0.03 -0.06 10 1 -0.34 -0.31 -0.02 0.23 -0.01 -0.02 0.30 0.19 0.07 11 1 -0.13 -0.05 -0.12 0.05 0.15 -0.02 -0.19 -0.10 0.30 12 6 0.17 -0.17 0.06 0.19 0.05 0.04 0.01 -0.03 -0.06 13 1 0.34 -0.31 -0.02 0.23 0.01 0.02 -0.30 0.19 0.07 14 1 0.13 -0.05 -0.12 0.05 -0.15 0.02 0.19 -0.10 0.30 7 8 9 A A A Frequencies -- 794.9176 824.6340 897.5518 Red. masses -- 1.4093 1.2475 3.1158 Frc consts -- 0.5247 0.4998 1.4789 IR Inten -- 38.0032 1.2241 2.3253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.05 0.01 -0.01 0.06 -0.15 -0.09 0.00 2 1 -0.10 -0.10 0.54 0.02 0.02 -0.16 -0.11 -0.09 -0.19 3 6 0.00 0.06 -0.06 0.00 -0.02 0.05 0.01 0.18 0.05 4 1 0.01 0.02 0.27 0.07 0.05 -0.60 0.04 0.17 -0.05 5 6 0.05 -0.03 -0.05 0.01 0.01 -0.06 0.15 -0.09 0.00 6 1 0.10 -0.10 0.54 0.02 -0.02 0.16 0.11 -0.09 -0.19 7 6 0.00 0.06 -0.06 0.00 0.02 -0.05 -0.01 0.18 0.05 8 1 -0.01 0.02 0.27 0.07 -0.05 0.60 -0.04 0.17 -0.05 9 6 -0.03 -0.01 0.06 -0.02 0.00 -0.06 -0.13 -0.09 -0.06 10 1 -0.11 -0.26 -0.01 0.22 0.01 0.02 0.09 0.23 0.06 11 1 0.01 0.09 -0.11 -0.14 -0.01 0.14 -0.26 -0.27 0.34 12 6 0.03 -0.01 0.06 -0.02 0.00 0.06 0.13 -0.09 -0.06 13 1 0.11 -0.26 -0.01 0.22 -0.01 -0.02 -0.09 0.23 0.06 14 1 -0.02 0.09 -0.11 -0.14 0.01 -0.14 0.26 -0.27 0.34 10 11 12 A A A Frequencies -- 949.3501 952.7387 977.6595 Red. masses -- 1.3630 1.6769 2.3235 Frc consts -- 0.7238 0.8968 1.3085 IR Inten -- 0.9283 1.0291 6.0528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.08 -0.03 -0.02 0.12 -0.03 0.01 -0.10 2 1 0.03 0.06 -0.43 0.02 0.07 -0.57 -0.13 0.05 0.39 3 6 0.01 0.02 -0.09 -0.03 -0.03 0.00 -0.07 -0.08 0.06 4 1 -0.03 -0.04 0.50 -0.12 -0.04 0.03 -0.26 -0.05 -0.29 5 6 0.02 -0.01 0.08 -0.03 0.02 -0.12 -0.03 -0.01 0.10 6 1 -0.03 0.06 -0.43 0.02 -0.07 0.57 -0.13 -0.05 -0.39 7 6 -0.01 0.02 -0.09 -0.03 0.03 0.00 -0.07 0.08 -0.06 8 1 0.03 -0.04 0.50 -0.12 0.04 -0.03 -0.26 0.05 0.29 9 6 0.00 0.00 0.01 0.07 0.06 0.06 0.13 0.13 -0.01 10 1 0.04 -0.17 0.00 -0.21 0.00 -0.03 0.00 0.00 -0.04 11 1 -0.03 0.09 -0.04 0.19 0.09 -0.19 0.12 0.24 -0.17 12 6 0.00 0.00 0.01 0.07 -0.06 -0.06 0.13 -0.13 0.01 13 1 -0.04 -0.17 0.00 -0.21 0.00 0.03 0.00 0.00 0.04 14 1 0.03 0.09 -0.04 0.19 -0.09 0.19 0.12 -0.24 0.17 13 14 15 A A A Frequencies -- 1034.1416 1045.0627 1076.0328 Red. masses -- 2.1964 1.7769 2.4798 Frc consts -- 1.3840 1.1434 1.6917 IR Inten -- 1.4573 13.8391 1.8363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.05 -0.05 0.02 -0.01 0.12 0.18 0.04 2 1 -0.05 0.11 -0.08 -0.22 0.35 0.02 0.08 0.23 0.01 3 6 -0.02 -0.03 -0.13 -0.06 -0.11 -0.01 0.00 0.11 0.02 4 1 -0.21 -0.08 0.34 -0.10 -0.08 -0.03 -0.56 0.10 -0.08 5 6 -0.01 -0.01 -0.05 0.05 0.02 -0.01 0.12 -0.18 -0.04 6 1 -0.05 -0.11 0.08 0.22 0.35 0.02 0.08 -0.23 -0.01 7 6 -0.02 0.03 0.13 0.06 -0.11 -0.01 0.00 -0.11 -0.02 8 1 -0.21 0.08 -0.34 0.10 -0.08 -0.03 -0.56 -0.10 0.08 9 6 0.04 0.06 -0.16 -0.13 0.03 0.01 -0.06 0.04 0.01 10 1 0.40 0.09 -0.01 -0.10 0.08 0.01 -0.15 0.05 -0.02 11 1 -0.22 0.14 0.16 -0.34 0.37 0.05 -0.09 0.08 0.01 12 6 0.04 -0.06 0.16 0.13 0.03 0.01 -0.06 -0.04 -0.01 13 1 0.40 -0.09 0.01 0.10 0.08 0.01 -0.15 -0.05 0.02 14 1 -0.22 -0.14 -0.16 0.34 0.37 0.05 -0.09 -0.08 -0.01 16 17 18 A A A Frequencies -- 1132.1218 1146.9731 1174.0396 Red. masses -- 1.1553 1.1385 1.2088 Frc consts -- 0.8725 0.8825 0.9816 IR Inten -- 5.2797 2.0218 0.1155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.03 0.01 2 1 0.05 -0.08 -0.02 -0.05 0.13 0.01 -0.28 0.57 0.03 3 6 0.00 0.02 0.06 -0.01 0.00 -0.02 -0.04 -0.01 0.00 4 1 0.04 0.03 -0.11 0.09 0.00 0.01 0.09 0.01 0.00 5 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.03 -0.01 6 1 -0.05 -0.08 -0.02 -0.05 -0.13 -0.01 -0.28 -0.57 -0.03 7 6 0.00 0.02 0.06 -0.01 0.00 0.02 -0.04 0.01 0.00 8 1 -0.04 0.03 -0.11 0.09 0.00 -0.01 0.09 -0.01 0.00 9 6 0.02 0.00 -0.05 0.00 -0.04 0.06 0.04 -0.07 0.00 10 1 0.34 -0.48 -0.01 0.11 -0.45 0.03 0.05 0.03 0.01 11 1 -0.21 0.29 0.02 -0.24 0.44 -0.04 0.14 -0.22 -0.01 12 6 -0.02 0.00 -0.05 0.00 0.04 -0.06 0.04 0.07 0.00 13 1 -0.34 -0.48 -0.01 0.11 0.45 -0.03 0.05 -0.03 -0.01 14 1 0.21 0.29 0.02 -0.24 -0.44 0.04 0.14 0.22 0.01 19 20 21 A A A Frequencies -- 1202.5516 1210.6261 1262.4294 Red. masses -- 1.0215 1.0491 1.1154 Frc consts -- 0.8703 0.9059 1.0474 IR Inten -- 1.1097 3.4085 16.8698 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 2 1 -0.16 0.33 0.03 -0.06 0.14 0.01 -0.01 0.02 0.00 3 6 0.01 -0.01 0.00 0.00 0.02 0.01 0.00 0.01 0.00 4 1 0.57 0.01 0.05 0.32 0.03 0.02 0.04 0.01 0.00 5 6 -0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 6 1 0.16 0.33 0.03 -0.06 -0.14 -0.01 0.01 0.02 0.00 7 6 -0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 8 1 -0.57 0.01 0.05 0.32 -0.02 -0.02 -0.04 0.01 0.00 9 6 0.00 -0.01 -0.01 0.00 0.03 -0.02 -0.06 -0.03 0.02 10 1 0.03 -0.10 -0.01 -0.28 0.39 -0.05 0.43 0.21 0.16 11 1 0.05 -0.14 0.04 -0.21 0.30 0.02 0.20 0.10 -0.43 12 6 0.00 -0.01 -0.01 0.00 -0.03 0.02 0.06 -0.03 0.02 13 1 -0.03 -0.10 -0.01 -0.28 -0.39 0.05 -0.43 0.21 0.16 14 1 -0.05 -0.14 0.04 -0.21 -0.30 -0.02 -0.20 0.10 -0.44 22 23 24 A A A Frequencies -- 1266.2915 1301.6102 1311.5242 Red. masses -- 1.1003 2.5172 1.2958 Frc consts -- 1.0395 2.5127 1.3133 IR Inten -- 35.8604 11.1438 0.8657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.03 -0.06 -0.01 2 1 -0.02 0.03 0.00 -0.12 0.24 0.03 -0.21 0.41 0.03 3 6 0.00 0.00 0.00 0.04 0.07 0.00 0.08 0.02 0.01 4 1 0.00 0.00 0.00 0.41 0.06 0.06 -0.40 0.00 -0.05 5 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.03 -0.06 -0.01 6 1 -0.02 -0.03 0.00 -0.12 -0.24 -0.03 0.20 0.41 0.03 7 6 0.00 0.00 0.00 0.04 -0.07 0.00 -0.08 0.02 0.01 8 1 0.00 0.00 0.00 0.41 -0.06 -0.06 0.40 0.00 -0.05 9 6 0.05 0.03 -0.02 -0.10 0.23 0.00 -0.01 0.04 -0.01 10 1 -0.36 -0.30 -0.14 0.21 -0.27 0.03 0.11 -0.18 0.01 11 1 -0.16 -0.19 0.45 0.19 -0.17 -0.08 0.14 -0.21 0.01 12 6 0.05 -0.03 0.02 -0.10 -0.23 0.00 0.01 0.04 -0.01 13 1 -0.36 0.30 0.14 0.21 0.27 -0.03 -0.11 -0.18 0.01 14 1 -0.15 0.19 -0.44 0.19 0.17 0.08 -0.14 -0.21 0.01 25 26 27 A A A Frequencies -- 1353.3739 1376.2899 1755.2343 Red. masses -- 1.9346 2.4277 9.2166 Frc consts -- 2.0877 2.7093 16.7299 IR Inten -- 16.8135 1.5751 4.7986 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 0.02 0.20 0.02 0.31 -0.30 0.00 2 1 -0.13 0.26 0.02 0.23 -0.29 -0.02 0.22 -0.04 0.02 3 6 0.08 0.06 0.01 -0.14 -0.04 -0.02 -0.38 0.18 -0.02 4 1 -0.04 0.03 0.01 0.52 0.01 0.06 0.00 0.18 0.03 5 6 -0.02 -0.04 0.00 0.02 -0.20 -0.02 0.31 0.30 0.00 6 1 0.13 0.26 0.02 0.23 0.29 0.02 0.23 0.04 -0.02 7 6 -0.08 0.06 0.01 -0.14 0.04 0.02 -0.39 -0.18 0.02 8 1 0.04 0.03 0.01 0.52 -0.01 -0.06 0.00 -0.18 -0.03 9 6 0.14 -0.11 0.00 0.04 0.00 -0.01 0.04 0.00 -0.01 10 1 -0.14 0.31 -0.01 0.06 -0.07 0.01 0.06 -0.05 0.04 11 1 -0.20 0.45 -0.09 0.08 -0.10 0.00 0.10 -0.14 -0.06 12 6 -0.14 -0.11 0.00 0.04 0.00 0.01 0.04 0.00 0.01 13 1 0.14 0.31 -0.01 0.06 0.07 -0.01 0.06 0.05 -0.04 14 1 0.20 0.45 -0.09 0.08 0.10 0.00 0.10 0.14 0.06 28 29 30 A A A Frequencies -- 1776.7637 2657.4817 2675.9473 Red. masses -- 9.0363 1.0776 1.0881 Frc consts -- 16.8073 4.4836 4.5906 IR Inten -- 3.3358 1.7761 78.9079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.36 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.06 -0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.39 -0.18 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.05 -0.19 -0.04 0.00 0.02 0.00 0.00 0.03 0.00 5 6 0.36 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.06 -0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.39 -0.17 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.05 -0.19 -0.04 0.00 -0.02 0.00 0.00 0.03 0.00 9 6 0.05 0.00 0.00 -0.02 -0.01 -0.05 0.02 0.01 0.06 10 1 0.05 -0.05 0.03 -0.16 -0.07 0.53 0.15 0.07 -0.49 11 1 0.08 -0.09 -0.07 0.33 0.21 0.20 -0.35 -0.23 -0.22 12 6 -0.05 0.00 0.00 -0.02 0.01 0.05 -0.02 0.01 0.06 13 1 -0.05 -0.05 0.03 -0.15 0.06 -0.53 -0.15 0.07 -0.50 14 1 -0.08 -0.09 -0.07 0.32 -0.21 -0.20 0.36 -0.23 -0.22 31 32 33 A A A Frequencies -- 2737.1147 2738.1276 2748.4346 Red. masses -- 1.0520 1.0458 1.0692 Frc consts -- 4.6437 4.6197 4.7585 IR Inten -- 16.7248 54.9351 79.2160 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 2 1 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.37 -0.18 -0.06 3 6 0.01 0.01 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 4 1 0.00 -0.05 0.00 0.00 -0.08 -0.01 -0.02 0.56 0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 6 1 0.00 0.00 0.00 -0.03 0.01 0.00 0.37 -0.18 -0.06 7 6 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.00 8 1 0.00 -0.06 -0.01 0.00 0.07 0.01 0.02 0.56 0.06 9 6 -0.03 -0.03 0.02 0.03 0.01 -0.01 0.00 0.00 0.00 10 1 0.11 0.05 -0.49 -0.09 -0.03 0.39 0.00 0.00 -0.01 11 1 0.40 0.25 0.29 -0.37 -0.24 -0.27 0.04 0.02 0.03 12 6 0.03 -0.02 0.01 0.04 -0.02 0.01 0.00 0.00 0.00 13 1 -0.10 0.04 -0.44 -0.10 0.04 -0.45 0.00 0.00 -0.02 14 1 -0.35 0.22 0.25 -0.42 0.27 0.30 -0.04 0.03 0.03 34 35 36 A A A Frequencies -- 2752.0096 2759.9702 2769.1666 Red. masses -- 1.0688 1.0741 1.0814 Frc consts -- 4.7694 4.8204 4.8856 IR Inten -- 70.3881 93.8541 67.7244 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.04 0.02 0.01 -0.05 -0.02 -0.01 2 1 -0.31 -0.15 -0.05 -0.51 -0.25 -0.08 0.54 0.27 0.08 3 6 0.01 -0.04 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 4 1 -0.03 0.60 0.06 0.02 -0.41 -0.04 -0.01 0.34 0.04 5 6 0.03 -0.01 0.00 -0.04 0.02 0.01 -0.05 0.02 0.01 6 1 -0.32 0.16 0.05 0.51 -0.25 -0.08 0.54 -0.27 -0.08 7 6 0.01 0.05 0.00 0.00 0.03 0.00 0.00 0.03 0.00 8 1 -0.02 -0.60 -0.06 -0.02 -0.41 -0.04 -0.01 -0.34 -0.04 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.03 11 1 -0.04 -0.02 -0.03 -0.03 -0.02 -0.02 -0.04 -0.03 -0.03 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.04 14 1 -0.04 0.02 0.03 0.03 -0.02 -0.02 -0.04 0.03 0.03 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.03539 360.30931 681.95684 X 1.00000 0.00018 0.00000 Y -0.00018 1.00000 0.00136 Z 0.00000 -0.00136 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24396 0.24039 0.12701 Rotational constants (GHZ): 5.08327 5.00887 2.64642 Zero-point vibrational energy 300517.8 (Joules/Mol) 71.82549 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.20 385.97 629.93 710.60 792.07 (Kelvin) 1023.85 1143.71 1186.46 1291.38 1365.90 1370.78 1406.63 1487.90 1503.61 1548.17 1628.87 1650.24 1689.18 1730.20 1741.82 1816.35 1821.91 1872.72 1886.99 1947.20 1980.17 2525.39 2556.36 3823.52 3850.09 3938.09 3939.55 3954.38 3959.52 3970.98 3984.21 Zero-point correction= 0.114461 (Hartree/Particle) Thermal correction to Energy= 0.119840 Thermal correction to Enthalpy= 0.120784 Thermal correction to Gibbs Free Energy= 0.085830 Sum of electronic and zero-point Energies= 0.145507 Sum of electronic and thermal Energies= 0.150886 Sum of electronic and thermal Enthalpies= 0.151830 Sum of electronic and thermal Free Energies= 0.116876 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.201 20.283 73.568 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.970 Vibrational 73.423 14.321 8.542 Vibration 1 0.609 1.932 3.094 Vibration 2 0.673 1.731 1.607 Vibration 3 0.798 1.388 0.833 Vibration 4 0.850 1.264 0.674 Vibration 5 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.332056D-39 -39.478788 -90.903269 Total V=0 0.147773D+14 13.169596 30.324115 Vib (Bot) 0.111536D-51 -51.952586 -119.625251 Vib (Bot) 1 0.169745D+01 0.229797 0.529128 Vib (Bot) 2 0.721061D+00 -0.142028 -0.327032 Vib (Bot) 3 0.395522D+00 -0.402829 -0.927548 Vib (Bot) 4 0.334574D+00 -0.475508 -1.094898 Vib (Bot) 5 0.284921D+00 -0.545276 -1.255544 Vib (V=0) 0.496361D+01 0.695798 1.602134 Vib (V=0) 1 0.226956D+01 0.355942 0.819586 Vib (V=0) 2 0.137746D+01 0.139078 0.320238 Vib (V=0) 3 0.113752D+01 0.055961 0.128855 Vib (V=0) 4 0.110161D+01 0.042029 0.096776 Vib (V=0) 5 0.107548D+01 0.031603 0.072769 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105730D+06 5.024198 11.568644 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018547 -0.000011005 0.000007030 2 1 -0.000007704 -0.000001653 -0.000001666 3 6 -0.000029454 -0.000000939 -0.000016407 4 1 0.000013129 0.000005270 0.000003023 5 6 0.000004074 -0.000004501 -0.000000699 6 1 -0.000012075 0.000001116 -0.000002169 7 6 -0.000009205 0.000030977 0.000015148 8 1 0.000008827 -0.000008425 -0.000004534 9 6 0.000008501 -0.000005573 0.000019975 10 1 0.000005706 0.000000316 -0.000022781 11 1 -0.000006704 -0.000003612 -0.000003576 12 6 0.000020036 -0.000012781 0.000010669 13 1 -0.000000542 0.000006037 -0.000010538 14 1 -0.000013136 0.000004772 0.000006525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030977 RMS 0.000011698 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023385 RMS 0.000006273 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 --- 0.00097 0.00605 0.00996 0.01631 0.01945 Eigenvalues --- 0.02605 0.02717 0.03326 0.03354 0.03563 Eigenvalues --- 0.03941 0.07337 0.07926 0.07928 0.09532 Eigenvalues --- 0.10344 0.10563 0.10712 0.10907 0.14473 Eigenvalues --- 0.14635 0.15896 0.24753 0.25234 0.25330 Eigenvalues --- 0.25400 0.26479 0.27525 0.27750 0.28134 Eigenvalues --- 0.34108 0.37316 0.39316 0.42062 0.67511 Eigenvalues --- 0.72976 Angle between quadratic step and forces= 78.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023506 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05450 -0.00001 0.00000 -0.00003 -0.00003 2.05447 R2 2.53651 0.00001 0.00000 0.00003 0.00003 2.53654 R3 2.76793 -0.00001 0.00000 -0.00004 -0.00004 2.76790 R4 2.05386 0.00001 0.00000 0.00003 0.00003 2.05388 R5 2.83806 0.00000 0.00000 -0.00005 -0.00005 2.83801 R6 2.05451 -0.00001 0.00000 -0.00004 -0.00004 2.05447 R7 2.53656 -0.00001 0.00000 -0.00001 -0.00001 2.53654 R8 2.05383 0.00001 0.00000 0.00005 0.00005 2.05388 R9 2.83807 -0.00001 0.00000 -0.00006 -0.00006 2.83801 R10 2.10157 -0.00002 0.00000 -0.00009 -0.00009 2.10148 R11 2.09244 0.00001 0.00000 0.00005 0.00005 2.09249 R12 2.91132 0.00000 0.00000 0.00001 0.00001 2.91133 R13 2.10143 0.00001 0.00000 0.00005 0.00005 2.10148 R14 2.09243 0.00002 0.00000 0.00006 0.00006 2.09249 A1 2.13634 0.00000 0.00000 -0.00003 -0.00003 2.13631 A2 2.04184 0.00000 0.00000 0.00003 0.00003 2.04187 A3 2.10500 0.00000 0.00000 -0.00001 -0.00001 2.10500 A4 2.13640 -0.00001 0.00000 -0.00016 -0.00016 2.13625 A5 2.12763 0.00000 0.00000 0.00005 0.00005 2.12768 A6 2.01871 0.00001 0.00000 0.00011 0.00011 2.01882 A7 2.04182 0.00001 0.00000 0.00005 0.00005 2.04187 A8 2.10501 0.00000 0.00000 -0.00001 -0.00001 2.10500 A9 2.13635 0.00000 0.00000 -0.00004 -0.00004 2.13631 A10 2.13639 -0.00001 0.00000 -0.00014 -0.00014 2.13625 A11 2.12758 0.00001 0.00000 0.00010 0.00010 2.12768 A12 2.01877 0.00000 0.00000 0.00005 0.00005 2.01882 A13 1.88454 0.00000 0.00000 0.00001 0.00001 1.88455 A14 1.92579 0.00000 0.00000 -0.00002 -0.00002 1.92577 A15 1.97858 0.00000 0.00000 0.00004 0.00004 1.97862 A16 1.84835 0.00000 0.00000 -0.00002 -0.00002 1.84832 A17 1.91222 0.00000 0.00000 0.00002 0.00002 1.91224 A18 1.90967 0.00000 0.00000 -0.00003 -0.00003 1.90965 A19 1.97853 0.00000 0.00000 0.00009 0.00009 1.97862 A20 1.88460 0.00000 0.00000 -0.00006 -0.00006 1.88455 A21 1.92576 0.00000 0.00000 0.00001 0.00001 1.92577 A22 1.91221 0.00000 0.00000 0.00003 0.00003 1.91224 A23 1.90968 0.00000 0.00000 -0.00004 -0.00004 1.90965 A24 1.84837 0.00000 0.00000 -0.00004 -0.00004 1.84832 D1 0.00863 0.00000 0.00000 -0.00005 -0.00005 0.00858 D2 3.11682 0.00000 0.00000 0.00004 0.00004 3.11686 D3 -3.13562 0.00000 0.00000 0.00003 0.00003 -3.13560 D4 -0.02744 0.00000 0.00000 0.00012 0.00012 -0.02732 D5 -0.19094 0.00000 0.00000 0.00008 0.00008 -0.19086 D6 2.95305 0.00000 0.00000 0.00014 0.00014 2.95318 D7 2.95318 0.00000 0.00000 0.00001 0.00001 2.95318 D8 -0.18602 0.00000 0.00000 0.00006 0.00006 -0.18596 D9 0.40910 0.00000 0.00000 -0.00040 -0.00040 0.40870 D10 -1.71279 0.00000 0.00000 -0.00045 -0.00045 -1.71324 D11 2.55783 0.00000 0.00000 -0.00037 -0.00037 2.55746 D12 -2.76379 0.00000 0.00000 -0.00031 -0.00031 -2.76410 D13 1.39751 0.00000 0.00000 -0.00037 -0.00037 1.39714 D14 -0.61505 0.00000 0.00000 -0.00029 -0.00029 -0.61534 D15 -3.13554 0.00000 0.00000 -0.00006 -0.00006 -3.13560 D16 -0.02740 0.00000 0.00000 0.00008 0.00008 -0.02732 D17 0.00858 0.00000 0.00000 0.00000 0.00000 0.00858 D18 3.11672 0.00000 0.00000 0.00014 0.00014 3.11686 D19 -1.71282 0.00000 0.00000 -0.00042 -0.00042 -1.71324 D20 2.55785 0.00000 0.00000 -0.00039 -0.00039 2.55746 D21 0.40907 0.00000 0.00000 -0.00037 -0.00037 0.40870 D22 1.39744 0.00000 0.00000 -0.00030 -0.00030 1.39714 D23 -0.61507 0.00000 0.00000 -0.00027 -0.00027 -0.61534 D24 -2.76386 0.00000 0.00000 -0.00025 -0.00025 -2.76410 D25 -0.57033 0.00000 0.00000 0.00051 0.00051 -0.56983 D26 1.53602 0.00000 0.00000 0.00051 0.00051 1.53653 D27 -2.72789 0.00000 0.00000 0.00046 0.00046 -2.72744 D28 1.53598 0.00000 0.00000 0.00056 0.00056 1.53653 D29 -2.64085 0.00000 0.00000 0.00056 0.00056 -2.64029 D30 -0.62158 0.00000 0.00000 0.00051 0.00051 -0.62108 D31 -2.72796 0.00000 0.00000 0.00052 0.00052 -2.72744 D32 -0.62161 0.00000 0.00000 0.00053 0.00053 -0.62108 D33 1.39766 0.00000 0.00000 0.00047 0.00047 1.39813 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000776 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-1.032232D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4647 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0869 -DE/DX = 0.0 ! ! R5 R(3,12) 1.5018 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0872 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3423 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5018 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1121 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1073 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5406 -DE/DX = 0.0 ! ! R13 R(12,13) 1.112 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1073 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.4034 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.9887 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.6078 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.4069 -DE/DX = 0.0 ! ! A5 A(1,3,12) 121.904 -DE/DX = 0.0 ! ! A6 A(4,3,12) 115.6637 -DE/DX = 0.0 ! ! A7 A(1,5,6) 116.9876 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.6082 -DE/DX = 0.0 ! ! A9 A(6,5,7) 122.4041 -DE/DX = 0.0 ! ! A10 A(5,7,8) 122.4059 -DE/DX = 0.0 ! ! A11 A(5,7,9) 121.9014 -DE/DX = 0.0 ! ! A12 A(8,7,9) 115.6673 -DE/DX = 0.0 ! ! A13 A(7,9,10) 107.976 -DE/DX = 0.0 ! ! A14 A(7,9,11) 110.3395 -DE/DX = 0.0 ! ! A15 A(7,9,12) 113.3641 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9025 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5622 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4162 -DE/DX = 0.0 ! ! A19 A(3,12,9) 113.3613 -DE/DX = 0.0 ! ! A20 A(3,12,13) 107.9798 -DE/DX = 0.0 ! ! A21 A(3,12,14) 110.3377 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.5615 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.4168 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9036 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.4947 -DE/DX = 0.0 ! ! D2 D(2,1,3,12) 178.5805 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -179.6578 -DE/DX = 0.0 ! ! D4 D(5,1,3,12) -1.572 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -10.94 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 169.1971 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 169.2045 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -10.6584 -DE/DX = 0.0 ! ! D9 D(1,3,12,9) 23.4394 -DE/DX = 0.0 ! ! D10 D(1,3,12,13) -98.1359 -DE/DX = 0.0 ! ! D11 D(1,3,12,14) 146.553 -DE/DX = 0.0 ! ! D12 D(4,3,12,9) -158.3535 -DE/DX = 0.0 ! ! D13 D(4,3,12,13) 80.0712 -DE/DX = 0.0 ! ! D14 D(4,3,12,14) -35.2398 -DE/DX = 0.0 ! ! D15 D(1,5,7,8) -179.6531 -DE/DX = 0.0 ! ! D16 D(1,5,7,9) -1.5697 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) 0.4915 -DE/DX = 0.0 ! ! D18 D(6,5,7,9) 178.575 -DE/DX = 0.0 ! ! D19 D(5,7,9,10) -98.1375 -DE/DX = 0.0 ! ! D20 D(5,7,9,11) 146.554 -DE/DX = 0.0 ! ! D21 D(5,7,9,12) 23.4378 -DE/DX = 0.0 ! ! D22 D(8,7,9,10) 80.0673 -DE/DX = 0.0 ! ! D23 D(8,7,9,11) -35.2412 -DE/DX = 0.0 ! ! D24 D(8,7,9,12) -158.3574 -DE/DX = 0.0 ! ! D25 D(7,9,12,3) -32.6776 -DE/DX = 0.0 ! ! D26 D(7,9,12,13) 88.0076 -DE/DX = 0.0 ! ! D27 D(7,9,12,14) -156.2969 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) 88.005 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -151.3098 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -35.6142 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) -156.3007 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -35.6155 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 80.0801 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-292|Freq|RPM6|ZDO|C6H8|CF1014|25-Jan-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.271056,0.728182,0.080425|H,2.235341,1.208624,0 .226457|C,0.12066,1.419028,0.048853|H,0.086971,2.499701,0.159592|C,1.2 71344,-0.727684,-0.080451|H,2.235842,-1.207739,-0.226381|C,0.12121,-1. 419008,-0.048853|H,0.087984,-2.49969,-0.159518|C,-1.201942,-0.748031,0 .184791|H,-1.461525,-0.866013,1.259719|H,-2.001373,-1.266698,-0.379078 |C,-1.202245,0.747584,-0.184806|H,-1.461911,0.865444,-1.259651|H,-2.00 1827,1.265947,0.37911||Version=EM64W-G09RevD.01|State=1-A|HF=0.0310462 |RMSD=6.896e-010|RMSF=1.170e-005|ZeroPoint=0.1144612|Thermal=0.1198397 |Dipole=-0.2950643,-0.0000622,0.0000918|DipoleDeriv=-0.3414025,0.07265 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Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 25 16:13:37 2017.