Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13668. 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 01-Dec-2017 ****************************************** %chk=H:\Yr3\Comp Labs\Transition Structures\Exercise 1\pdt_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine gfprint pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.30543 -0.99312 0. C -1.79032 -0.99312 0. C -1.23839 0.41796 0. C -1.78805 1.22249 1.16066 C -3.30318 1.22315 1.16017 C -3.85598 -0.18747 1.15888 H -0.11979 0.38397 0.06271 H -1.41777 -1.53876 0.90656 H -1.41503 -1.54298 -0.90191 H -3.67812 -0.56009 -0.96539 H -3.68102 -2.04734 0.0635 H -1.41552 0.78765 2.12527 H -1.41203 2.27663 1.09867 H -4.04073 1.91178 1.65036 H -4.86532 -0.19296 1.64831 H -1.50701 0.92359 -0.96455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,6) 1.515 estimate D2E/DX2 ! ! R3 R(1,10) 1.1218 estimate D2E/DX2 ! ! R4 R(1,11) 1.1209 estimate D2E/DX2 ! ! R5 R(2,3) 1.5152 estimate D2E/DX2 ! ! R6 R(2,8) 1.1218 estimate D2E/DX2 ! ! R7 R(2,9) 1.121 estimate D2E/DX2 ! ! R8 R(3,4) 1.5154 estimate D2E/DX2 ! ! R9 R(3,7) 1.1209 estimate D2E/DX2 ! ! R10 R(3,16) 1.1217 estimate D2E/DX2 ! ! R11 R(4,5) 1.5151 estimate D2E/DX2 ! ! R12 R(4,12) 1.1218 estimate D2E/DX2 ! ! R13 R(4,13) 1.1209 estimate D2E/DX2 ! ! R14 R(5,6) 1.5151 estimate D2E/DX2 ! ! R15 R(5,14) 1.1218 estimate D2E/DX2 ! ! R16 R(6,15) 1.1218 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3094 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4042 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.5772 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4074 estimate D2E/DX2 ! ! A5 A(6,1,11) 109.5749 estimate D2E/DX2 ! ! A6 A(10,1,11) 107.4863 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3625 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.3968 estimate D2E/DX2 ! ! A9 A(1,2,9) 109.5595 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.3908 estimate D2E/DX2 ! ! A11 A(3,2,9) 109.5638 estimate D2E/DX2 ! ! A12 A(8,2,9) 107.4839 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.2413 estimate D2E/DX2 ! ! A14 A(2,3,7) 109.59 estimate D2E/DX2 ! ! A15 A(2,3,16) 109.4252 estimate D2E/DX2 ! ! A16 A(4,3,7) 109.586 estimate D2E/DX2 ! ! A17 A(4,3,16) 109.4158 estimate D2E/DX2 ! ! A18 A(7,3,16) 107.5042 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.2657 estimate D2E/DX2 ! ! A20 A(3,4,12) 109.4111 estimate D2E/DX2 ! ! A21 A(3,4,13) 109.5868 estimate D2E/DX2 ! ! A22 A(5,4,12) 109.4233 estimate D2E/DX2 ! ! A23 A(5,4,13) 109.5746 estimate D2E/DX2 ! ! A24 A(12,4,13) 107.5 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.3744 estimate D2E/DX2 ! ! A26 A(4,5,14) 131.1162 estimate D2E/DX2 ! ! A27 A(6,5,14) 109.3914 estimate D2E/DX2 ! ! A28 A(1,6,5) 111.2962 estimate D2E/DX2 ! ! A29 A(1,6,15) 131.1575 estimate D2E/DX2 ! ! A30 A(5,6,15) 109.42 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.1928 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 65.8497 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -176.5618 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 65.8411 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -173.1163 estimate D2E/DX2 ! ! D6 D(10,1,2,9) -55.5279 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -176.5529 estimate D2E/DX2 ! ! D8 D(11,1,2,8) -55.5104 estimate D2E/DX2 ! ! D9 D(11,1,2,9) 62.0781 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 55.0823 estimate D2E/DX2 ! ! D11 D(2,1,6,15) -160.3584 estimate D2E/DX2 ! ! D12 D(10,1,6,5) -65.9498 estimate D2E/DX2 ! ! D13 D(10,1,6,15) 78.6095 estimate D2E/DX2 ! ! D14 D(11,1,6,5) 176.4437 estimate D2E/DX2 ! ! D15 D(11,1,6,15) -38.9971 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 55.2571 estimate D2E/DX2 ! ! D17 D(1,2,3,7) 176.5953 estimate D2E/DX2 ! ! D18 D(1,2,3,16) -65.7573 estimate D2E/DX2 ! ! D19 D(8,2,3,4) -65.7889 estimate D2E/DX2 ! ! D20 D(8,2,3,7) 55.5492 estimate D2E/DX2 ! ! D21 D(8,2,3,16) 173.1966 estimate D2E/DX2 ! ! D22 D(9,2,3,4) 176.6237 estimate D2E/DX2 ! ! D23 D(9,2,3,7) -62.0382 estimate D2E/DX2 ! ! D24 D(9,2,3,16) 55.6092 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -55.2366 estimate D2E/DX2 ! ! D26 D(2,3,4,12) 65.7936 estimate D2E/DX2 ! ! D27 D(2,3,4,13) -176.5742 estimate D2E/DX2 ! ! D28 D(7,3,4,5) -176.5771 estimate D2E/DX2 ! ! D29 D(7,3,4,12) -55.5468 estimate D2E/DX2 ! ! D30 D(7,3,4,13) 62.0853 estimate D2E/DX2 ! ! D31 D(16,3,4,5) 65.7833 estimate D2E/DX2 ! ! D32 D(16,3,4,12) -173.1864 estimate D2E/DX2 ! ! D33 D(16,3,4,13) -55.5543 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 55.2381 estimate D2E/DX2 ! ! D35 D(3,4,5,14) -160.1866 estimate D2E/DX2 ! ! D36 D(12,4,5,6) -65.785 estimate D2E/DX2 ! ! D37 D(12,4,5,14) 78.7903 estimate D2E/DX2 ! ! D38 D(13,4,5,6) 176.5828 estimate D2E/DX2 ! ! D39 D(13,4,5,14) -38.8419 estimate D2E/DX2 ! ! D40 D(4,5,6,1) -55.1527 estimate D2E/DX2 ! ! D41 D(4,5,6,15) 152.4228 estimate D2E/DX2 ! ! D42 D(14,5,6,1) 152.4245 estimate D2E/DX2 ! ! D43 D(14,5,6,15) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.305427 -0.993121 0.000000 2 6 0 -1.790321 -0.993121 0.000000 3 6 0 -1.238390 0.417957 0.000000 4 6 0 -1.788053 1.222494 1.160661 5 6 0 -3.303178 1.223155 1.160172 6 6 0 -3.855978 -0.187466 1.158876 7 1 0 -0.119791 0.383966 0.062714 8 1 0 -1.417772 -1.538755 0.906562 9 1 0 -1.415027 -1.542980 -0.901910 10 1 0 -3.678115 -0.560092 -0.965385 11 1 0 -3.681024 -2.047341 0.063502 12 1 0 -1.415518 0.787649 2.125272 13 1 0 -1.412030 2.276631 1.098666 14 1 0 -4.040729 1.911783 1.650356 15 1 0 -4.865318 -0.192964 1.648312 16 1 0 -1.507008 0.923590 -0.964546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515106 0.000000 3 C 2.502755 1.515180 0.000000 4 C 2.925493 2.501217 1.515435 0.000000 5 C 2.501576 2.923459 2.501538 1.515125 0.000000 6 C 1.514985 2.501802 2.925970 2.502859 1.515071 7 H 3.471106 2.165865 1.120871 2.166037 3.470246 8 H 2.163981 1.121768 2.163967 2.797529 3.353688 9 H 2.165502 1.120996 2.165621 3.470042 3.933039 10 H 1.121775 2.164081 2.800144 3.357085 2.799739 11 H 1.120931 2.165680 3.471050 3.934326 3.470100 12 H 3.355545 2.797928 2.164446 1.121761 2.164334 13 H 3.934882 3.470079 2.166076 1.120911 2.165649 14 H 3.420937 4.028210 3.578868 2.406131 1.121816 15 H 2.406334 3.579496 4.030480 3.422117 2.164245 16 H 2.799722 2.164347 1.121681 2.164448 2.798284 6 7 8 9 10 6 C 0.000000 7 H 3.935378 0.000000 8 H 2.799016 2.468540 0.000000 9 H 3.470230 2.514211 1.808479 0.000000 10 H 2.164017 3.822290 3.093722 2.468130 0.000000 11 H 2.165546 4.312034 2.468141 2.514188 1.808460 12 H 2.800110 2.469011 2.626293 3.820427 4.060531 13 H 3.471063 2.515007 3.820223 4.311814 4.176415 14 H 2.163916 4.497620 4.397652 5.034259 3.617148 15 H 1.121760 5.036566 3.774510 4.497854 2.894071 16 H 3.355745 1.808543 3.093889 2.469079 2.629642 11 12 13 14 15 11 H 0.000000 12 H 4.173797 0.000000 13 H 4.991656 1.808590 0.000000 14 H 4.280439 2.894988 2.710633 0.000000 15 H 2.711622 3.618040 4.280912 2.260511 0.000000 16 H 3.822258 3.094160 2.469126 3.772795 4.399087 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.446808 -0.086054 -0.203781 2 6 0 -0.601504 -1.262197 0.240847 3 6 0 0.828561 -1.127717 -0.241439 4 6 0 1.437172 0.186453 0.204759 5 6 0 0.592267 1.362636 -0.240587 6 6 0 -0.838227 1.228380 0.240147 7 1 0 1.440501 -1.979010 0.155021 8 1 0 -0.612382 -1.326579 1.360714 9 1 0 -1.043456 -2.213111 -0.155477 10 1 0 -1.539516 -0.095197 -1.321681 11 1 0 -2.479636 -0.184059 0.220657 12 1 0 1.528167 0.194614 1.322793 13 1 0 2.470529 0.284830 -0.218250 14 1 0 0.844739 2.449159 -0.359737 15 1 0 -1.289559 2.248609 0.357527 16 1 0 0.851851 -1.188274 -1.361242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5919533 4.5795019 2.5584891 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.734071479550 -0.162618002601 -0.385089729574 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.136677392898 -2.385206173136 0.455135411672 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 C3 Shell 3 SP 6 bf 9 - 12 1.565752539610 -2.131075456883 -0.456253561163 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 C4 Shell 4 SP 6 bf 13 - 16 2.715861662218 0.352345883035 0.386937999606 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 C5 Shell 5 SP 6 bf 17 - 20 1.119221541267 2.575009200334 -0.454644111673 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 C6 Shell 6 SP 6 bf 21 - 24 -1.584019120079 2.321302391014 0.453811674914 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 2.722153252552 -3.739786140476 0.292947588542 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 H8 Shell 8 S 6 bf 26 - 26 -1.157234210654 -2.506870974004 2.571375974604 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 H9 Shell 9 S 6 bf 27 - 27 -1.971845937734 -4.182173564581 -0.293808258444 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -2.909264346535 -0.179897151582 -2.497614450046 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 29 - 29 -4.685833042645 -0.347820541051 0.416981179651 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 H12 Shell 12 S 6 bf 30 - 30 2.887817029811 0.367766506117 2.499716237619 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 4.668623569336 0.538250947768 -0.412433188233 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 1.596324665904 4.628239435257 -0.679803597725 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 H15 Shell 15 S 6 bf 33 - 33 -2.436912653202 4.249255994391 0.675627803775 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 1.609765169760 -2.245511562412 -2.572375392436 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8509772663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612835447741E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0029 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.06623 -0.93760 -0.90888 -0.76626 -0.74090 Alpha occ. eigenvalues -- -0.64930 -0.60184 -0.54184 -0.53115 -0.49047 Alpha occ. eigenvalues -- -0.48289 -0.47218 -0.46931 -0.41471 -0.41442 Alpha occ. eigenvalues -- -0.39306 -0.31095 Alpha virt. eigenvalues -- 0.02235 0.15405 0.16072 0.16488 0.17662 Alpha virt. eigenvalues -- 0.17881 0.19261 0.21005 0.21331 0.21786 Alpha virt. eigenvalues -- 0.22298 0.22399 0.22820 0.23601 0.23817 Alpha virt. eigenvalues -- 0.23954 0.24247 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06623 -0.93760 -0.90888 -0.76626 -0.74090 1 1 C 1S 0.35766 0.47396 0.12427 0.34710 -0.12171 2 1PX 0.09833 -0.01269 0.00134 -0.14393 0.05200 3 1PY -0.03288 -0.02575 0.19648 -0.02784 -0.26150 4 1PZ 0.02725 0.02249 -0.00129 -0.03656 0.07079 5 2 C 1S 0.42374 0.25071 -0.32407 -0.17751 0.35997 6 1PX 0.05291 -0.17304 -0.08772 -0.17815 -0.16083 7 1PY 0.08199 0.06499 0.09238 0.14765 -0.08495 8 1PZ -0.04249 -0.01883 0.01690 -0.01503 0.11238 9 3 C 1S 0.42346 -0.25239 -0.32296 -0.17890 -0.35954 10 1PX -0.06748 -0.15708 0.06962 0.14673 -0.17460 11 1PY 0.07064 -0.09580 0.10743 0.17857 0.05279 12 1PZ 0.04263 -0.01902 -0.01687 0.01565 0.11230 13 4 C 1S 0.35746 -0.47343 0.12626 0.34789 0.12023 14 1PX -0.09040 -0.01738 -0.03802 0.14655 0.00099 15 1PY -0.05072 0.02363 0.19251 0.00079 0.26638 16 1PZ -0.02733 0.02260 0.00115 0.03704 0.07065 17 5 C 1S 0.24807 -0.17899 0.46287 -0.24503 0.25873 18 1PX -0.02338 -0.13740 -0.09964 0.20480 0.16718 19 1PY -0.10278 0.07705 0.01675 -0.17777 0.01935 20 1PZ 0.04173 -0.03333 0.06420 -0.00744 0.03967 21 6 C 1S 0.24802 0.18074 0.46215 -0.24611 -0.25779 22 1PX 0.04221 -0.12001 0.09530 -0.16722 0.16866 23 1PY -0.09668 -0.10141 0.03526 -0.21284 0.01331 24 1PZ -0.04167 -0.03351 -0.06411 0.00793 0.03963 25 7 H 1S 0.15670 -0.12331 -0.17000 -0.10944 -0.21830 26 8 H 1S 0.17015 0.09879 -0.13576 -0.08955 0.23084 27 9 H 1S 0.15681 0.12256 -0.17058 -0.10864 0.21848 28 10 H 1S 0.14738 0.19932 0.05553 0.17997 -0.10120 29 11 H 1S 0.12566 0.22345 0.04652 0.22411 -0.05412 30 12 H 1S 0.14736 -0.19902 0.05635 0.18050 0.10040 31 13 H 1S 0.12554 -0.22324 0.04758 0.22447 0.05311 32 14 H 1S 0.06712 -0.06204 0.20869 -0.18515 0.15336 33 15 H 1S 0.06709 0.06275 0.20839 -0.18575 -0.15262 34 16 H 1S 0.16997 -0.09953 -0.13526 -0.09046 -0.23065 6 7 8 9 10 O O O O O Eigenvalues -- -0.64930 -0.60184 -0.54184 -0.53115 -0.49047 1 1 C 1S -0.12829 0.02861 0.11287 0.02483 -0.01429 2 1PX 0.05187 -0.34135 -0.18350 0.02651 -0.07962 3 1PY 0.15220 -0.05974 0.05394 -0.01131 0.41136 4 1PZ 0.24868 -0.02058 0.14601 -0.45759 0.01843 5 2 C 1S 0.10425 0.00304 -0.10568 -0.02516 -0.04088 6 1PX 0.04300 -0.16024 0.12595 0.14796 0.13327 7 1PY -0.02724 -0.28118 0.16577 -0.11620 -0.36279 8 1PZ 0.28802 0.02746 0.31212 -0.24699 0.05197 9 3 C 1S -0.10433 0.00295 0.10559 -0.02460 -0.04088 10 1PX 0.03664 0.20985 0.15594 -0.12281 -0.06367 11 1PY 0.03463 -0.24603 -0.13939 -0.14265 -0.38121 12 1PZ 0.28817 -0.02732 0.31064 0.24861 -0.05345 13 4 C 1S 0.12825 0.02882 -0.11307 0.02428 -0.01410 14 1PX 0.07923 0.34653 -0.16991 -0.02513 0.00029 15 1PY -0.13977 0.00583 -0.08708 -0.01681 0.41961 16 1PZ 0.24907 0.02084 0.14330 0.45767 -0.01717 17 5 C 1S -0.31282 0.01224 0.17641 -0.04459 0.07072 18 1PX -0.13601 0.11279 0.04584 -0.12200 0.14034 19 1PY -0.08971 0.32596 0.20649 0.06590 -0.29760 20 1PZ 0.11409 -0.05540 -0.02596 0.08847 0.05517 21 6 C 1S 0.31284 0.01244 -0.17605 -0.04580 0.07091 22 1PX -0.15024 -0.17172 0.08356 0.10792 -0.08205 23 1PY 0.06291 0.29927 -0.19516 0.08628 -0.31856 24 1PZ 0.11390 0.05515 -0.02533 -0.08926 -0.05355 25 7 H 1S 0.01168 0.19911 0.26659 0.08028 0.15991 26 8 H 1S 0.23410 0.03534 0.15923 -0.17684 0.03272 27 9 H 1S -0.01177 0.19930 -0.26644 0.07882 0.16066 28 10 H 1S -0.22134 0.04937 -0.04017 0.32871 -0.01567 29 11 H 1S -0.03824 0.22445 0.21112 -0.12881 0.02633 30 12 H 1S 0.22155 0.04928 0.03846 0.32847 -0.01476 31 13 H 1S 0.03813 0.22466 -0.21030 -0.12955 0.02583 32 14 H 1S -0.23766 0.23916 0.24345 -0.01051 -0.16116 33 15 H 1S 0.23766 0.23929 -0.24375 -0.01208 -0.16088 34 16 H 1S -0.23418 0.03517 -0.15821 -0.17783 0.03358 11 12 13 14 15 O O O O O Eigenvalues -- -0.48289 -0.47218 -0.46931 -0.41471 -0.41442 1 1 C 1S 0.03106 -0.01132 0.06236 0.02773 0.03226 2 1PX 0.38642 0.04626 0.26912 0.04770 0.08458 3 1PY 0.17883 -0.14660 -0.09219 -0.07865 -0.32165 4 1PZ -0.19430 0.01150 0.33500 0.23078 -0.16040 5 2 C 1S 0.06991 -0.05429 0.00127 0.01984 0.00750 6 1PX 0.04449 -0.44479 -0.08685 -0.01136 -0.00368 7 1PY 0.07214 -0.14021 0.27116 -0.01083 0.33631 8 1PZ 0.13719 0.04461 -0.23401 -0.45426 0.12987 9 3 C 1S -0.07023 -0.05367 0.00290 0.01906 -0.00944 10 1PX 0.06038 0.45903 -0.06804 0.01886 0.05883 11 1PY -0.06402 -0.07448 -0.27724 -0.04244 -0.32841 12 1PZ 0.13688 -0.06246 -0.23058 0.46467 0.08299 13 4 C 1S -0.03124 -0.01522 -0.06134 0.02428 -0.03478 14 1PX 0.41337 -0.00244 0.24751 -0.02946 0.02377 15 1PY -0.10273 -0.14076 0.15100 -0.05188 0.33946 16 1PZ -0.19468 0.01388 0.33593 -0.24528 -0.13572 17 5 C 1S -0.02466 0.04254 -0.05408 0.04200 0.00530 18 1PX -0.06760 -0.38524 0.01316 0.06154 0.10192 19 1PY 0.19326 -0.14943 0.19912 -0.06329 -0.25774 20 1PZ -0.21012 0.09439 0.12198 -0.04114 0.14029 21 6 C 1S 0.02508 0.04628 0.05045 0.04141 -0.00954 22 1PX -0.02768 0.40922 0.02105 -0.04309 0.05368 23 1PY -0.20449 -0.08636 -0.18618 -0.04577 0.27816 24 1PZ -0.21057 -0.08329 0.12871 0.05597 0.13524 25 7 H 1S 0.06349 0.19589 0.07545 0.18243 0.26127 26 8 H 1S 0.13005 0.01599 -0.18335 -0.37382 0.09415 27 9 H 1S -0.06154 0.19032 -0.08996 0.15492 -0.27793 28 10 H 1S 0.13591 -0.01739 -0.23774 -0.19107 0.14443 29 11 H 1S -0.32535 -0.02659 -0.05973 0.05561 -0.07424 30 12 H 1S -0.13674 0.00082 0.23880 -0.20430 -0.12407 31 13 H 1S 0.32547 -0.02398 0.06157 0.06248 0.06664 32 14 H 1S 0.12670 -0.18114 0.10280 -0.00550 -0.19983 33 15 H 1S -0.12856 -0.18647 -0.08913 0.01485 0.20022 34 16 H 1S -0.12992 0.03033 0.18202 -0.38105 -0.05573 16 17 18 19 20 O O V V V Eigenvalues -- -0.39306 -0.31095 0.02235 0.15405 0.16072 1 1 C 1S 0.02378 0.02035 -0.03190 0.12921 -0.09469 2 1PX 0.32710 0.00561 -0.02449 0.25891 -0.14886 3 1PY 0.06728 0.07948 -0.08890 0.01205 0.42806 4 1PZ -0.07167 -0.13440 -0.04378 0.09112 -0.06369 5 2 C 1S -0.01278 -0.02535 -0.03970 0.06189 0.11735 6 1PX -0.32970 0.05053 0.04032 0.47945 -0.15787 7 1PY -0.02697 -0.09887 -0.05105 -0.07442 0.35720 8 1PZ 0.01910 0.02771 0.01534 -0.05381 -0.09870 9 3 C 1S -0.01283 0.02547 -0.03977 -0.06053 0.11783 10 1PX 0.32859 0.03143 -0.03019 0.45808 0.08839 11 1PY 0.03681 0.10694 -0.05792 0.16715 0.38269 12 1PZ -0.01959 0.02762 -0.01540 -0.05233 0.09915 13 4 C 1S 0.02402 -0.02034 -0.03186 -0.13036 -0.09250 14 1PX -0.33402 0.02026 0.04075 0.25701 0.06039 15 1PY 0.00266 -0.07713 -0.08274 0.04230 0.45633 16 1PZ 0.07242 -0.13409 0.04375 0.09213 0.06221 17 5 C 1S 0.00085 -0.10241 0.11234 0.04386 -0.07038 18 1PX 0.38820 0.12560 -0.06147 0.30823 -0.12493 19 1PY 0.02818 0.20702 -0.15480 -0.04037 0.15385 20 1PZ -0.06569 0.59489 -0.65505 -0.05086 -0.12897 21 6 C 1S 0.00090 0.10239 0.11227 -0.04488 -0.06740 22 1PX -0.38712 0.16172 0.08910 0.29635 0.08376 23 1PY -0.04637 -0.17895 -0.13950 0.09917 0.16952 24 1PZ 0.06430 0.59528 0.65528 -0.04919 0.12912 25 7 H 1S 0.12278 -0.04414 -0.00720 -0.10238 0.18239 26 8 H 1S 0.01635 0.02032 0.00737 0.00324 0.02408 27 9 H 1S 0.12424 0.04406 -0.00731 0.10446 0.18066 28 10 H 1S 0.05394 0.15516 0.11210 0.00389 -0.00726 29 11 H 1S -0.28296 -0.05378 -0.01598 0.18483 -0.00865 30 12 H 1S 0.05516 -0.15487 0.11203 -0.00368 -0.00699 31 13 H 1S -0.28336 0.05322 -0.01578 -0.18471 -0.00596 32 14 H 1S 0.13515 0.09576 -0.01255 -0.13313 -0.09351 33 15 H 1S 0.13401 -0.09568 -0.01258 0.13228 -0.09712 34 16 H 1S 0.01680 -0.02012 0.00731 -0.00298 0.02379 21 22 23 24 25 V V V V V Eigenvalues -- 0.16488 0.17662 0.17881 0.19261 0.21005 1 1 C 1S 0.02520 -0.20769 0.08596 -0.10764 0.03753 2 1PX 0.00183 -0.32632 0.12665 -0.04627 -0.17271 3 1PY 0.45397 -0.18275 -0.17470 -0.10341 -0.02691 4 1PZ 0.01813 -0.22296 0.14272 -0.23082 0.33956 5 2 C 1S 0.02194 0.10552 -0.24754 0.00441 0.07133 6 1PX -0.29495 -0.09746 -0.23257 -0.08455 0.01105 7 1PY 0.18254 0.13235 -0.24471 -0.03391 -0.04183 8 1PZ -0.01550 -0.11311 0.33795 -0.14187 0.06312 9 3 C 1S -0.02029 0.10036 0.25006 -0.00399 0.07079 10 1PX -0.25429 0.07545 -0.27274 -0.08894 -0.00191 11 1PY -0.22766 0.14351 0.20023 0.01734 -0.04395 12 1PZ -0.01429 0.10671 0.34024 -0.14122 -0.06337 13 4 C 1S -0.02598 -0.20664 -0.08990 0.10747 0.03765 14 1PX 0.08692 0.35374 0.09881 -0.06343 0.17445 15 1PY -0.43609 -0.12426 0.19394 0.09242 0.00573 16 1PZ 0.01836 0.22123 0.14715 -0.23069 -0.33865 17 5 C 1S 0.11908 0.28084 -0.08790 -0.38524 0.11760 18 1PX 0.36296 0.23676 0.20980 0.29729 0.04090 19 1PY -0.14104 -0.18641 0.06978 0.15434 0.19268 20 1PZ 0.00762 0.09440 -0.09195 -0.15569 0.02353 21 6 C 1S -0.12174 0.27688 0.09343 0.38658 0.11696 22 1PX 0.33274 -0.20152 0.21531 0.32014 -0.07673 23 1PY 0.21106 -0.22558 -0.03344 -0.09617 0.18137 24 1PZ 0.01026 -0.09168 -0.09334 -0.15566 -0.02375 25 7 H 1S -0.02143 -0.06167 -0.02305 0.14128 -0.05351 26 8 H 1S 0.00664 0.06646 -0.22147 0.16552 -0.12124 27 9 H 1S 0.02555 -0.06195 0.02168 -0.14227 -0.05279 28 10 H 1S -0.00195 -0.11179 0.10720 -0.18194 0.31555 29 11 H 1S 0.02400 -0.09504 -0.02969 0.14833 -0.32112 30 12 H 1S 0.00226 -0.10978 -0.10919 0.18181 0.31491 31 13 H 1S -0.02380 -0.09551 0.02695 -0.14926 -0.32029 32 14 H 1S -0.09464 -0.10588 -0.07806 0.07926 -0.26345 33 15 H 1S 0.09317 -0.10655 0.07547 -0.08081 -0.26304 34 16 H 1S -0.00628 0.06240 0.22248 -0.16504 -0.12108 26 27 28 29 30 V V V V V Eigenvalues -- 0.21331 0.21786 0.22298 0.22399 0.22820 1 1 C 1S -0.13790 -0.09280 -0.03551 0.13324 -0.21956 2 1PX -0.19039 -0.13074 -0.18188 -0.21766 0.24870 3 1PY -0.02245 -0.08968 -0.01020 0.10465 0.06096 4 1PZ 0.03639 0.08651 0.35671 0.07758 0.07401 5 2 C 1S 0.11101 -0.07420 0.04881 0.10251 0.09138 6 1PX 0.14816 0.11554 0.04126 -0.10430 -0.07034 7 1PY 0.33242 0.21476 -0.10798 -0.10579 -0.07651 8 1PZ 0.16900 0.23994 -0.22061 -0.18645 0.01123 9 3 C 1S -0.11159 -0.07368 -0.04691 0.10304 -0.09115 10 1PX 0.20677 -0.15457 0.02309 0.12260 -0.08323 11 1PY -0.29789 0.19077 0.11193 -0.08757 0.06184 12 1PZ 0.16762 -0.24125 -0.21632 0.19067 0.01138 13 4 C 1S 0.13725 -0.09309 0.03766 0.13247 0.22003 14 1PX -0.19104 0.14554 -0.17803 0.19615 0.25631 15 1PY -0.01474 -0.06309 -0.02179 0.14394 -0.01265 16 1PZ 0.03697 -0.08616 0.35544 -0.08389 0.07379 17 5 C 1S -0.23749 -0.08328 -0.08271 -0.19155 -0.09522 18 1PX 0.10274 -0.00961 0.13352 -0.14036 -0.09013 19 1PY -0.00612 -0.25019 -0.00184 -0.18937 -0.26544 20 1PZ -0.08150 0.07664 -0.07493 -0.00061 0.03912 21 6 C 1S 0.23791 -0.08312 0.07945 -0.19262 0.09491 22 1PX 0.09947 0.05690 0.13375 0.17136 -0.13789 23 1PY 0.02415 -0.24438 0.02389 -0.16038 0.24381 24 1PZ -0.08185 -0.07650 -0.07492 0.00198 0.03871 25 7 H 1S -0.29965 0.34500 0.17434 -0.24473 0.13944 26 8 H 1S -0.24522 -0.18466 0.17609 0.10892 -0.07271 27 9 H 1S 0.30167 0.34335 -0.17952 -0.24050 -0.13978 28 10 H 1S 0.12177 0.13865 0.34398 -0.02753 0.21676 29 11 H 1S -0.07820 -0.09325 -0.25695 -0.28341 0.31558 30 12 H 1S -0.12221 0.13873 -0.34474 -0.02104 -0.21656 31 13 H 1S 0.07883 -0.09313 0.25254 -0.28697 -0.31668 32 14 H 1S 0.15896 0.28109 0.01975 0.32117 0.31730 33 15 H 1S -0.15865 0.28152 -0.01425 0.32154 -0.31689 34 16 H 1S 0.24439 -0.18633 -0.17335 0.11247 0.07276 31 32 33 34 V V V V Eigenvalues -- 0.23601 0.23817 0.23954 0.24247 1 1 C 1S -0.34952 -0.01376 0.17208 0.34705 2 1PX 0.10252 0.10321 -0.04867 -0.05489 3 1PY 0.00905 -0.06308 -0.09379 0.01239 4 1PZ 0.19496 0.06234 0.05933 -0.02368 5 2 C 1S -0.05751 -0.43529 -0.35845 -0.02255 6 1PX -0.06409 -0.03933 0.15505 0.05797 7 1PY 0.01981 0.14519 0.08351 -0.11771 8 1PZ -0.24201 -0.08426 -0.19926 0.02548 9 3 C 1S -0.05617 0.43661 -0.35727 0.02001 10 1PX 0.05883 -0.01106 -0.16811 0.03353 11 1PY 0.03076 -0.15003 0.05181 0.12667 12 1PZ 0.24238 -0.08537 0.19884 0.02649 13 4 C 1S -0.34975 0.01424 0.17435 -0.34532 14 1PX -0.10187 0.08959 0.06623 -0.05095 15 1PY -0.01009 0.08167 -0.08224 -0.02314 16 1PZ -0.19523 0.06324 -0.05877 -0.02414 17 5 C 1S -0.01345 -0.03011 0.02139 -0.10703 18 1PX 0.03546 -0.03585 0.00200 0.06276 19 1PY -0.09651 -0.08927 0.06955 -0.35664 20 1PZ 0.06862 0.00292 0.00317 0.03632 21 6 C 1S -0.01287 0.03018 0.02056 0.10736 22 1PX -0.01686 -0.05190 -0.01530 -0.00529 23 1PY -0.10081 0.08110 0.06549 0.36296 24 1PZ -0.06848 0.00302 -0.00346 0.03579 25 7 H 1S -0.05853 -0.32668 0.24718 0.03110 26 8 H 1S 0.22318 0.35694 0.38955 -0.01087 27 9 H 1S -0.05732 0.32597 0.24832 -0.02924 28 10 H 1S 0.37373 0.06618 -0.07617 -0.22929 29 11 H 1S 0.22020 0.04800 -0.16901 -0.23099 30 12 H 1S 0.37400 -0.06710 -0.07807 0.22849 31 13 H 1S 0.22016 -0.04821 -0.17069 0.22947 32 14 H 1S 0.07868 0.09936 -0.06446 0.32731 33 15 H 1S 0.07770 -0.09950 -0.06229 -0.32818 34 16 H 1S 0.22272 -0.35862 0.38853 0.01316 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08381 2 1PX -0.04419 1.06703 3 1PY -0.01313 0.00423 0.98190 4 1PZ -0.03438 -0.04056 -0.01778 1.10641 5 2 C 1S 0.20453 0.26154 -0.33260 0.12937 1.08394 6 1PX -0.23323 -0.16697 0.34727 -0.13625 -0.01493 7 1PY 0.35658 0.36912 -0.40597 0.19171 -0.04198 8 1PZ -0.13390 -0.14096 0.19291 0.00443 0.02804 9 3 C 1S -0.00447 -0.00903 -0.00208 0.00939 0.20250 10 1PX 0.00464 0.01702 -0.01572 -0.00541 -0.42147 11 1PY -0.00740 0.00663 0.00940 -0.01402 -0.02421 12 1PZ 0.01278 -0.00600 -0.00809 -0.00395 0.14304 13 4 C 1S -0.01446 -0.01297 0.00264 -0.00863 -0.00450 14 1PX 0.01223 0.00849 -0.00105 0.00870 0.00917 15 1PY 0.00503 0.00539 -0.01406 -0.00352 -0.00039 16 1PZ 0.00865 0.00790 0.00507 0.00923 -0.00942 17 5 C 1S -0.00440 -0.00709 -0.00284 0.01708 -0.01352 18 1PX 0.01110 0.01800 0.02221 -0.00805 0.00092 19 1PY 0.00548 -0.01184 0.00751 -0.00679 0.00453 20 1PZ -0.00821 -0.03390 -0.03757 -0.06965 -0.03911 21 6 C 1S 0.24460 0.21922 0.44076 0.16978 -0.00303 22 1PX -0.18084 -0.05162 -0.31209 -0.10310 -0.00158 23 1PY -0.36524 -0.28045 -0.49129 -0.22408 0.00031 24 1PZ -0.07237 -0.04262 -0.12573 0.10749 0.00580 25 7 H 1S 0.03805 0.03776 -0.04812 0.01345 -0.00891 26 8 H 1S 0.00325 0.00201 0.00907 -0.00574 0.50242 27 9 H 1S -0.01004 -0.00847 -0.00070 -0.00566 0.50582 28 10 H 1S 0.51186 -0.04156 0.01345 -0.83235 0.00511 29 11 H 1S 0.50076 -0.77570 -0.08195 0.33527 -0.00874 30 12 H 1S 0.00127 0.00446 0.00785 0.01057 -0.00233 31 13 H 1S 0.00624 0.00309 -0.00237 0.00360 0.03663 32 14 H 1S 0.03084 0.02406 0.04616 0.01425 0.00692 33 15 H 1S -0.02950 -0.01722 -0.05341 -0.02470 0.03266 34 16 H 1S -0.00725 -0.00204 0.01149 -0.00291 0.00253 6 7 8 9 10 6 1PX 0.99968 7 1PY 0.03276 1.04603 8 1PZ 0.01637 0.03327 1.12012 9 3 C 1S 0.41838 0.05502 -0.14320 1.08400 10 1PX -0.64474 -0.08089 0.25617 0.02263 1.01336 11 1PY -0.05729 0.08093 0.02413 -0.03852 -0.03884 12 1PZ 0.25580 0.02417 -0.00858 -0.02811 0.02225 13 4 C 1S -0.00314 -0.00808 -0.01282 0.20433 0.16217 14 1PX 0.01493 -0.00571 -0.00741 -0.19387 -0.04313 15 1PY 0.01673 0.01130 0.00685 -0.37570 -0.27812 16 1PZ -0.00789 0.01276 -0.00398 -0.12972 -0.09813 17 5 C 1S -0.01221 -0.00764 0.00670 -0.00304 0.00389 18 1PX -0.01021 0.00453 -0.00021 0.00147 0.01162 19 1PY 0.01787 -0.00554 -0.00266 0.00059 0.00730 20 1PZ 0.03598 -0.04828 0.01548 -0.00579 -0.00014 21 6 C 1S -0.00167 -0.01214 -0.00881 -0.01344 0.01347 22 1PX 0.00988 0.01642 0.00777 -0.00169 -0.00584 23 1PY -0.00635 0.00675 0.00319 0.00433 -0.01792 24 1PZ -0.00358 0.01791 -0.00306 0.03920 0.02634 25 7 H 1S -0.00418 -0.00684 0.00481 0.50603 0.45830 26 8 H 1S -0.00114 -0.03111 0.84751 0.00253 0.00546 27 9 H 1S -0.33142 -0.71048 -0.31928 -0.00886 0.00537 28 10 H 1S 0.00567 -0.00012 0.00859 -0.00228 0.01439 29 11 H 1S -0.00227 -0.00682 0.00474 0.03663 -0.06204 30 12 H 1S -0.01665 0.01047 0.00226 0.00508 -0.00554 31 13 H 1S 0.06189 0.00616 -0.01476 -0.00868 0.00341 32 14 H 1S 0.00348 0.00363 -0.00558 0.03264 0.01973 33 15 H 1S -0.02993 0.05140 -0.01449 0.00687 -0.00410 34 16 H 1S -0.00655 0.00520 0.00833 0.50257 0.00738 11 12 13 14 15 11 1PY 1.03234 12 1PZ -0.02975 1.12006 13 4 C 1S 0.39380 0.13415 1.08391 14 1PX -0.29906 -0.10221 0.04585 1.06562 15 1PY -0.52980 -0.21646 -0.00459 0.01184 0.98341 16 1PZ -0.21448 0.00397 0.03449 -0.04327 0.00977 17 5 C 1S -0.01155 0.00879 0.24461 -0.29820 0.39156 18 1PX -0.01547 0.00821 0.24606 -0.17632 0.37195 19 1PY 0.00492 -0.00164 -0.32474 0.34071 -0.36622 20 1PZ -0.01833 -0.00300 0.07282 -0.06598 0.11617 21 6 C 1S -0.00514 -0.00669 -0.00440 0.00758 -0.00152 22 1PX -0.00452 -0.00071 -0.01201 0.01973 -0.01996 23 1PY -0.00971 0.00259 0.00335 0.01399 0.00605 24 1PZ 0.05436 0.01551 0.00818 -0.04035 0.03046 25 7 H 1S -0.63584 0.31941 -0.01001 0.00842 0.00099 26 8 H 1S 0.00634 -0.00829 -0.00727 -0.00018 0.01169 27 9 H 1S -0.00591 -0.00480 0.03807 -0.02800 -0.05437 28 10 H 1S 0.01341 -0.00221 0.00126 -0.00585 0.00687 29 11 H 1S -0.00556 0.01477 0.00623 -0.00257 -0.00288 30 12 H 1S -0.00121 -0.00861 0.51197 0.03693 0.02076 31 13 H 1S -0.00629 -0.00472 0.50083 0.77768 0.06581 32 14 H 1S 0.05604 0.01453 -0.02950 0.02693 -0.04919 33 15 H 1S 0.00285 0.00556 0.03083 -0.03231 0.04085 34 16 H 1S -0.02985 -0.84743 0.00322 -0.00366 0.00856 16 17 18 19 20 16 1PZ 1.10626 17 5 C 1S -0.17019 1.17709 18 1PX -0.14361 0.01657 1.00190 19 1PY 0.20128 0.02887 0.03900 1.02403 20 1PZ 0.10702 -0.08446 0.03347 0.01878 0.96752 21 6 C 1S -0.01708 0.20963 -0.41588 -0.04102 0.25619 22 1PX -0.00911 0.41646 -0.60496 -0.04711 0.38597 23 1PY 0.00505 0.03709 -0.07592 0.04414 -0.12191 24 1PZ -0.06963 -0.25617 0.35625 0.19319 0.83036 25 7 H 1S 0.00565 0.04500 0.03652 -0.04632 0.00074 26 8 H 1S 0.00293 -0.00207 -0.00007 0.00108 0.00622 27 9 H 1S -0.01347 0.00646 0.00039 -0.00280 0.00791 28 10 H 1S -0.01057 -0.02207 0.02576 0.02241 0.11335 29 11 H 1S -0.00359 0.04137 -0.06224 -0.01247 -0.00559 30 12 H 1S 0.83236 -0.00088 -0.00821 0.01177 0.04404 31 13 H 1S -0.33418 -0.00381 0.00632 0.00525 -0.00518 32 14 H 1S 0.02478 0.58264 0.25872 0.74404 -0.08335 33 15 H 1S -0.01427 -0.01140 0.01711 0.00324 -0.04010 34 16 H 1S 0.00575 -0.00726 -0.00915 0.00740 0.00392 21 22 23 24 25 21 6 C 1S 1.17708 22 1PX -0.02178 1.01704 23 1PY 0.02546 -0.04020 1.00892 24 1PZ 0.08453 0.03650 -0.01237 0.96770 25 7 H 1S 0.00639 0.00012 -0.00278 -0.00799 0.87565 26 8 H 1S -0.00725 0.00759 0.00897 -0.00401 -0.00941 27 9 H 1S 0.04505 -0.02719 -0.05240 -0.00064 -0.00254 28 10 H 1S -0.00087 0.00585 0.01303 -0.04407 0.00367 29 11 H 1S -0.00376 -0.00714 0.00394 0.00518 -0.01217 30 12 H 1S -0.02210 -0.02952 0.01698 -0.11324 -0.00708 31 13 H 1S 0.04132 0.06345 -0.00055 0.00537 -0.00385 32 14 H 1S -0.01137 -0.01746 0.00003 0.04007 -0.01585 33 15 H 1S 0.58281 -0.39331 0.68250 0.08210 0.00804 34 16 H 1S -0.00206 -0.00012 0.00106 -0.00618 0.01128 26 27 28 29 30 26 8 H 1S 0.86454 27 9 H 1S 0.01134 0.87568 28 10 H 1S 0.06538 -0.00710 0.85630 29 11 H 1S -0.00894 -0.00389 0.01051 0.87286 30 12 H 1S 0.01364 0.00372 -0.01550 0.00093 0.85627 31 13 H 1S 0.00432 -0.01221 0.00090 0.00878 0.01045 32 14 H 1S -0.00153 0.00800 0.00849 -0.01129 0.01803 33 15 H 1S 0.00613 -0.01587 0.01791 -0.01089 0.00849 34 16 H 1S 0.06673 -0.00937 0.01359 0.00428 0.06534 31 32 33 34 31 13 H 1S 0.87287 32 14 H 1S -0.01098 0.87113 33 15 H 1S -0.01126 -0.00054 0.87102 34 16 H 1S -0.00888 0.00614 -0.00153 0.86451 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08381 2 1PX 0.00000 1.06703 3 1PY 0.00000 0.00000 0.98190 4 1PZ 0.00000 0.00000 0.00000 1.10641 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08394 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 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0.00000 0.00000 0.00000 1.01336 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.10626 17 5 C 1S 0.00000 1.17709 18 1PX 0.00000 0.00000 1.00190 19 1PY 0.00000 0.00000 0.00000 1.02403 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96752 21 6 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.17708 22 1PX 0.00000 1.01704 23 1PY 0.00000 0.00000 1.00892 24 1PZ 0.00000 0.00000 0.00000 0.96770 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.87565 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86454 27 9 H 1S 0.00000 0.87568 28 10 H 1S 0.00000 0.00000 0.85630 29 11 H 1S 0.00000 0.00000 0.00000 0.87286 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85627 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 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.87287 32 14 H 1S 0.00000 0.87113 33 15 H 1S 0.00000 0.00000 0.87102 34 16 H 1S 0.00000 0.00000 0.00000 0.86451 Gross orbital populations: 1 1 1 C 1S 1.08381 2 1PX 1.06703 3 1PY 0.98190 4 1PZ 1.10641 5 2 C 1S 1.08394 6 1PX 0.99968 7 1PY 1.04603 8 1PZ 1.12012 9 3 C 1S 1.08400 10 1PX 1.01336 11 1PY 1.03234 12 1PZ 1.12006 13 4 C 1S 1.08391 14 1PX 1.06562 15 1PY 0.98341 16 1PZ 1.10626 17 5 C 1S 1.17709 18 1PX 1.00190 19 1PY 1.02403 20 1PZ 0.96752 21 6 C 1S 1.17708 22 1PX 1.01704 23 1PY 1.00892 24 1PZ 0.96770 25 7 H 1S 0.87565 26 8 H 1S 0.86454 27 9 H 1S 0.87568 28 10 H 1S 0.85630 29 11 H 1S 0.87286 30 12 H 1S 0.85627 31 13 H 1S 0.87287 32 14 H 1S 0.87113 33 15 H 1S 0.87102 34 16 H 1S 0.86451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.239159 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.249764 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.249758 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.239199 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.170544 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.170740 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.875648 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.864536 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.875685 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856304 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.872858 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856275 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.872873 0.000000 0.000000 0.000000 14 H 0.000000 0.871130 0.000000 0.000000 15 H 0.000000 0.000000 0.871015 0.000000 16 H 0.000000 0.000000 0.000000 0.864513 Mulliken charges: 1 1 C -0.239159 2 C -0.249764 3 C -0.249758 4 C -0.239199 5 C -0.170544 6 C -0.170740 7 H 0.124352 8 H 0.135464 9 H 0.124315 10 H 0.143696 11 H 0.127142 12 H 0.143725 13 H 0.127127 14 H 0.128870 15 H 0.128985 16 H 0.135487 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031678 2 C 0.010016 3 C 0.010080 4 C 0.031654 5 C -0.041674 6 C -0.041755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0286 Y= -0.3045 Z= -0.0002 Tot= 0.3058 N-N= 1.458509772663D+02 E-N=-2.502351216502D+02 KE=-2.096031059027D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.066231 -1.098278 2 O -0.937597 -0.966932 3 O -0.908879 -0.934068 4 O -0.766263 -0.785068 5 O -0.740896 -0.763864 6 O -0.649300 -0.675169 7 O -0.601838 -0.603867 8 O -0.541836 -0.572558 9 O -0.531146 -0.542604 10 O -0.490470 -0.467663 11 O -0.482892 -0.499901 12 O -0.472182 -0.459379 13 O -0.469310 -0.471746 14 O -0.414713 -0.455845 15 O -0.414417 -0.429620 16 O -0.393059 -0.403206 17 O -0.310946 -0.350385 18 V 0.022352 -0.279903 19 V 0.154050 -0.192196 20 V 0.160717 -0.181328 21 V 0.164881 -0.165160 22 V 0.176617 -0.198651 23 V 0.178814 -0.196872 24 V 0.192605 -0.221282 25 V 0.210047 -0.237514 26 V 0.213310 -0.223296 27 V 0.217860 -0.222471 28 V 0.222983 -0.214617 29 V 0.223987 -0.225007 30 V 0.228196 -0.229612 31 V 0.236011 -0.229949 32 V 0.238168 -0.245051 33 V 0.239542 -0.236362 34 V 0.242475 -0.212354 Total kinetic energy from orbitals=-2.096031059027D+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 -0.022064683 -0.013668245 0.026676400 2 6 0.011192313 -0.015938906 -0.001605045 3 6 0.013427525 0.006242082 -0.012125254 4 6 -0.021168496 0.030455027 -0.002633569 5 6 -0.038636442 -0.130477033 0.048810855 6 6 0.018505000 0.138550646 -0.037373294 7 1 -0.006022838 0.001443783 -0.002546804 8 1 -0.001231338 0.001203879 -0.006184821 9 1 -0.001002852 0.001302087 0.006499488 10 1 -0.001693871 -0.002216874 0.007372068 11 1 0.000924483 0.005737898 -0.002663522 12 1 -0.005082135 0.004875090 -0.003595760 13 1 -0.000688353 -0.005855700 0.002521494 14 1 0.029398286 -0.001244315 -0.011979956 15 1 0.020499873 -0.018252770 -0.016005193 16 1 0.003643529 -0.002156651 0.004832913 ------------------------------------------------------------------- Cartesian Forces: Max 0.138550646 RMS 0.031539948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109838660 RMS 0.014606143 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00783 0.00785 0.00876 0.00961 0.01428 Eigenvalues --- 0.02931 0.03265 0.04509 0.04567 0.05068 Eigenvalues --- 0.05387 0.06014 0.06163 0.07384 0.08175 Eigenvalues --- 0.08196 0.08661 0.09152 0.09169 0.10139 Eigenvalues --- 0.12206 0.13176 0.13800 0.16314 0.16418 Eigenvalues --- 0.21993 0.29191 0.29327 0.29387 0.30833 Eigenvalues --- 0.30841 0.30842 0.31380 0.31384 0.31385 Eigenvalues --- 0.31386 0.31386 0.31394 0.31463 0.31470 Eigenvalues --- 0.31472 0.31476 RFO step: Lambda=-6.39155589D-02 EMin= 7.83057233D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.742 Iteration 1 RMS(Cart)= 0.03927892 RMS(Int)= 0.00484119 Iteration 2 RMS(Cart)= 0.00566547 RMS(Int)= 0.00168910 Iteration 3 RMS(Cart)= 0.00001792 RMS(Int)= 0.00168903 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00168903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 0.01412 0.00000 0.02692 0.02583 2.88897 R2 2.86291 -0.02092 0.00000 -0.04046 -0.03953 2.82338 R3 2.11985 -0.00664 0.00000 -0.01304 -0.01304 2.10680 R4 2.11825 -0.00586 0.00000 -0.01148 -0.01148 2.10677 R5 2.86327 0.01064 0.00000 0.02481 0.02603 2.88930 R6 2.11983 -0.00599 0.00000 -0.01178 -0.01178 2.10806 R7 2.11838 -0.00620 0.00000 -0.01217 -0.01217 2.10621 R8 2.86376 0.01400 0.00000 0.02669 0.02559 2.88934 R9 2.11814 -0.00620 0.00000 -0.01215 -0.01215 2.10599 R10 2.11967 -0.00600 0.00000 -0.01179 -0.01179 2.10788 R11 2.86317 -0.02107 0.00000 -0.04078 -0.03986 2.82332 R12 2.11982 -0.00667 0.00000 -0.01311 -0.01311 2.10671 R13 2.11821 -0.00588 0.00000 -0.01152 -0.01152 2.10669 R14 2.86307 -0.10984 0.00000 -0.22256 -0.22348 2.63959 R15 2.11992 -0.02533 0.00000 -0.04978 -0.04978 2.07015 R16 2.11982 -0.02534 0.00000 -0.04979 -0.04979 2.07002 A1 1.94271 -0.00210 0.00000 0.00887 0.00752 1.95023 A2 1.90946 0.00381 0.00000 0.00253 0.00132 1.91079 A3 1.91248 0.00079 0.00000 0.00970 0.01139 1.92387 A4 1.90952 -0.00518 0.00000 -0.02643 -0.02502 1.88450 A5 1.91244 0.00434 0.00000 0.01221 0.01141 1.92385 A6 1.87599 -0.00165 0.00000 -0.00754 -0.00767 1.86832 A7 1.94364 -0.01352 0.00000 -0.02350 -0.02499 1.91866 A8 1.90933 0.00556 0.00000 0.01119 0.01050 1.91984 A9 1.91217 0.00284 0.00000 0.00374 0.00541 1.91758 A10 1.90923 0.00193 0.00000 0.00303 0.00452 1.91375 A11 1.91225 0.00698 0.00000 0.01452 0.01398 1.92623 A12 1.87595 -0.00343 0.00000 -0.00845 -0.00875 1.86720 A13 1.94153 -0.01328 0.00000 -0.02271 -0.02421 1.91732 A14 1.91271 0.00688 0.00000 0.01421 0.01368 1.92638 A15 1.90983 0.00189 0.00000 0.00290 0.00439 1.91422 A16 1.91264 0.00277 0.00000 0.00351 0.00517 1.91781 A17 1.90967 0.00549 0.00000 0.01102 0.01034 1.92000 A18 1.87630 -0.00340 0.00000 -0.00843 -0.00873 1.86758 A19 1.94195 -0.00200 0.00000 0.00912 0.00775 1.94970 A20 1.90958 0.00372 0.00000 0.00234 0.00114 1.91072 A21 1.91265 0.00081 0.00000 0.00977 0.01147 1.92412 A22 1.90980 -0.00517 0.00000 -0.02642 -0.02502 1.88478 A23 1.91244 0.00427 0.00000 0.01208 0.01129 1.92373 A24 1.87623 -0.00164 0.00000 -0.00755 -0.00768 1.86855 A25 1.94385 0.02231 0.00000 0.07320 0.07080 2.01465 A26 2.28841 -0.02176 0.00000 -0.06913 -0.07256 2.21585 A27 1.90924 0.00479 0.00000 0.04380 0.04593 1.95517 A28 1.94248 0.02242 0.00000 0.07364 0.07126 2.01375 A29 2.28913 -0.02178 0.00000 -0.06929 -0.07272 2.21641 A30 1.90974 0.00468 0.00000 0.04343 0.04556 1.95530 D1 -0.96330 0.00677 0.00000 0.03207 0.03090 -0.93240 D2 1.14929 0.00417 0.00000 0.02816 0.02734 1.17663 D3 -3.08159 0.00492 0.00000 0.02666 0.02610 -3.05548 D4 1.14914 0.00147 0.00000 0.00638 0.00529 1.15443 D5 -3.02145 -0.00113 0.00000 0.00248 0.00172 -3.01973 D6 -0.96914 -0.00038 0.00000 0.00098 0.00049 -0.96866 D7 -3.08143 0.00216 0.00000 0.00439 0.00344 -3.07799 D8 -0.96884 -0.00044 0.00000 0.00048 -0.00013 -0.96896 D9 1.08347 0.00031 0.00000 -0.00102 -0.00136 1.08211 D10 0.96137 -0.00859 0.00000 -0.08468 -0.08581 0.87556 D11 -2.79878 0.00695 0.00000 0.03567 0.03185 -2.76694 D12 -1.15104 -0.00855 0.00000 -0.07595 -0.07566 -1.22670 D13 1.37199 0.00699 0.00000 0.04440 0.04200 1.41399 D14 3.07952 -0.00605 0.00000 -0.05847 -0.05836 3.02116 D15 -0.68063 0.00948 0.00000 0.06188 0.05930 -0.62133 D16 0.96442 0.00123 0.00000 0.01110 0.00931 0.97373 D17 3.08217 0.00066 0.00000 0.01022 0.00899 3.09116 D18 -1.14768 0.00167 0.00000 0.01002 0.00908 -1.13861 D19 -1.14823 0.00171 0.00000 0.01023 0.00928 -1.13895 D20 0.96952 0.00114 0.00000 0.00935 0.00896 0.97847 D21 3.02285 0.00215 0.00000 0.00915 0.00904 3.03189 D22 3.08266 0.00067 0.00000 0.01022 0.00899 3.09165 D23 -1.08277 0.00009 0.00000 0.00934 0.00866 -1.07411 D24 0.97056 0.00110 0.00000 0.00914 0.00875 0.97931 D25 -0.96406 0.00671 0.00000 0.03183 0.03067 -0.93339 D26 1.14832 0.00142 0.00000 0.00619 0.00510 1.15341 D27 -3.08180 0.00210 0.00000 0.00412 0.00318 -3.07862 D28 -3.08185 0.00488 0.00000 0.02646 0.02590 -3.05595 D29 -0.96948 -0.00040 0.00000 0.00081 0.00032 -0.96915 D30 1.08359 0.00028 0.00000 -0.00125 -0.00159 1.08200 D31 1.14814 0.00416 0.00000 0.02815 0.02733 1.17547 D32 -3.02267 -0.00112 0.00000 0.00251 0.00175 -3.02092 D33 -0.96960 -0.00044 0.00000 0.00044 -0.00016 -0.96977 D34 0.96409 -0.00870 0.00000 -0.08516 -0.08630 0.87779 D35 -2.79578 0.00690 0.00000 0.03542 0.03160 -2.76419 D36 -1.14816 -0.00863 0.00000 -0.07637 -0.07608 -1.22424 D37 1.37515 0.00697 0.00000 0.04422 0.04182 1.41697 D38 3.08195 -0.00611 0.00000 -0.05881 -0.05870 3.02325 D39 -0.67792 0.00948 0.00000 0.06178 0.05919 -0.61873 D40 -0.96260 0.00931 0.00000 0.10993 0.11367 -0.84892 D41 2.66028 0.00872 0.00000 0.06125 0.05899 2.71927 D42 2.66031 0.00867 0.00000 0.06095 0.05870 2.71901 D43 0.00000 0.00807 0.00000 0.01227 0.00401 0.00401 Item Value Threshold Converged? Maximum Force 0.109839 0.000450 NO RMS Force 0.014606 0.000300 NO Maximum Displacement 0.175383 0.001800 NO RMS Displacement 0.041313 0.001200 NO Predicted change in Energy=-3.485443D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.309598 -0.979847 0.011870 2 6 0 -1.781017 -1.004170 0.009750 3 6 0 -1.237052 0.424518 -0.015737 4 6 0 -1.805948 1.217838 1.161024 5 6 0 -3.298215 1.156075 1.199296 6 6 0 -3.847941 -0.125091 1.112694 7 1 0 -0.123802 0.416775 0.035221 8 1 0 -1.406597 -1.531969 0.918408 9 1 0 -1.412470 -1.575328 -0.873534 10 1 0 -3.676178 -0.565498 -0.956053 11 1 0 -3.711518 -2.016251 0.096868 12 1 0 -1.419168 0.793863 2.116785 13 1 0 -1.465300 2.278201 1.112054 14 1 0 -3.974031 1.860294 1.696701 15 1 0 -4.848685 -0.173602 1.555503 16 1 0 -1.516160 0.915572 -0.977598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528776 0.000000 3 C 2.503687 1.528953 0.000000 4 C 2.900230 2.502673 1.528975 0.000000 5 C 2.443824 2.895439 2.501974 1.494034 0.000000 6 C 1.494067 2.502287 2.896924 2.444490 1.396813 7 H 3.478562 2.183139 1.114442 2.176867 3.461001 8 H 2.179005 1.115536 2.174675 2.789226 3.298893 9 H 2.176610 1.114558 2.183111 3.477935 3.913212 10 H 1.114872 2.171830 2.795293 3.340668 2.784277 11 H 1.114853 2.181452 3.477502 3.901661 3.383758 12 H 3.339227 2.793467 2.171919 1.114825 2.122216 13 H 3.902143 3.476882 2.181777 1.114813 2.150896 14 H 3.368461 3.982495 3.533405 2.323851 1.095474 15 H 2.324140 3.534089 3.983772 3.368972 2.073376 16 H 2.790713 2.174952 1.115443 2.179230 2.823549 6 7 8 9 10 6 C 0.000000 7 H 3.914559 0.000000 8 H 2.824396 2.494631 0.000000 9 H 3.461186 2.540665 1.792476 0.000000 10 H 2.122069 3.816656 3.098172 2.480109 0.000000 11 H 2.151046 4.335334 2.494418 2.534111 1.792924 12 H 2.784172 2.480540 2.616440 3.815118 4.047751 13 H 3.384198 2.534579 3.815539 4.335325 4.153513 14 H 2.073335 4.434921 4.324917 4.997120 3.606977 15 H 1.095410 4.998432 3.754866 4.435384 2.799334 16 H 3.299925 1.792557 3.097951 2.495229 2.619105 11 12 13 14 15 11 H 0.000000 12 H 4.151105 0.000000 13 H 4.951607 1.793006 0.000000 14 H 4.201901 2.800191 2.609635 0.000000 15 H 2.610769 3.607300 4.201819 2.218489 0.000000 16 H 3.817023 3.098295 2.495194 3.753066 4.325347 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118483 -1.434545 -0.187307 2 6 0 1.178417 -0.762350 0.263647 3 6 0 1.233149 0.671548 -0.264217 4 6 0 -0.009359 1.439209 0.188147 5 6 0 -1.266954 0.722597 -0.182069 6 6 0 -1.318756 -0.625002 0.181773 7 1 0 2.151027 1.185594 0.103529 8 1 0 1.236703 -0.754472 1.377632 9 1 0 2.054681 -1.344740 -0.104079 10 1 0 -0.110369 -1.551999 -1.295945 11 1 0 -0.194431 -2.457581 0.249186 12 1 0 0.007857 1.554030 1.296909 13 1 0 -0.008334 2.465586 -0.247007 14 1 0 -2.266499 1.158220 -0.287929 15 1 0 -2.348696 -0.983165 0.286012 16 1 0 1.289972 0.659787 -1.378150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7064287 4.6393557 2.5964438 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7285058368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\pdt_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.752275 0.002237 -0.002142 -0.658842 Ang= 82.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.248685960475E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0012 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 -0.007546283 -0.020389106 0.013779348 2 6 0.005581095 -0.006884302 -0.002415270 3 6 0.007324799 0.001769480 -0.004772362 4 6 -0.002407377 0.024233147 -0.008309367 5 6 -0.019332108 -0.064587746 0.036729483 6 6 -0.000473728 0.072444910 -0.025567619 7 1 -0.004406720 0.000275217 -0.001407334 8 1 -0.001502959 0.000949254 -0.004123564 9 1 -0.000680328 0.001730151 0.004271373 10 1 -0.001254498 -0.001808754 0.001845435 11 1 0.001784108 0.002506471 -0.002222356 12 1 -0.000903327 0.002661610 -0.000620214 13 1 0.001031856 -0.003600848 0.000644491 14 1 0.016815868 0.009484481 -0.003691878 15 1 0.003865133 -0.017593342 -0.007908935 16 1 0.002104468 -0.001190622 0.003768771 ------------------------------------------------------------------- Cartesian Forces: Max 0.072444910 RMS 0.017192089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034029115 RMS 0.006465804 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.64D-02 DEPred=-3.49D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.02D-01 DXNew= 5.0454D-01 1.2047D+00 Trust test= 1.04D+00 RLast= 4.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00746 0.00767 0.00802 0.00861 0.01138 Eigenvalues --- 0.02729 0.03272 0.04410 0.04493 0.05075 Eigenvalues --- 0.05423 0.05996 0.06183 0.07235 0.07978 Eigenvalues --- 0.07992 0.08793 0.09291 0.09318 0.10160 Eigenvalues --- 0.12108 0.12271 0.14541 0.16020 0.16593 Eigenvalues --- 0.21987 0.29108 0.29301 0.29684 0.30451 Eigenvalues --- 0.30838 0.31276 0.31323 0.31383 0.31385 Eigenvalues --- 0.31386 0.31390 0.31436 0.31467 0.31471 Eigenvalues --- 0.31473 0.41644 RFO step: Lambda=-1.47245502D-02 EMin= 7.45853138D-03 Quartic linear search produced a step of 0.59231. Iteration 1 RMS(Cart)= 0.06590785 RMS(Int)= 0.01163710 Iteration 2 RMS(Cart)= 0.01131503 RMS(Int)= 0.00786864 Iteration 3 RMS(Cart)= 0.00021186 RMS(Int)= 0.00786650 Iteration 4 RMS(Cart)= 0.00000356 RMS(Int)= 0.00786650 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00786650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88897 0.00736 0.01530 0.00780 0.01926 2.90823 R2 2.82338 -0.00010 -0.02341 0.03632 0.01469 2.83806 R3 2.10680 -0.00186 -0.00773 0.00137 -0.00636 2.10045 R4 2.10677 -0.00314 -0.00680 -0.00562 -0.01242 2.09434 R5 2.88930 0.00681 0.01542 0.00816 0.03042 2.91972 R6 2.10806 -0.00431 -0.00698 -0.01076 -0.01774 2.09032 R7 2.10621 -0.00450 -0.00721 -0.01127 -0.01848 2.08773 R8 2.88934 0.00729 0.01516 0.00774 0.01902 2.90836 R9 2.10599 -0.00447 -0.00720 -0.01115 -0.01834 2.08765 R10 2.10788 -0.00430 -0.00698 -0.01070 -0.01768 2.09020 R11 2.82332 -0.00013 -0.02361 0.03649 0.01465 2.83796 R12 2.10671 -0.00186 -0.00776 0.00144 -0.00633 2.10039 R13 2.10669 -0.00314 -0.00683 -0.00557 -0.01240 2.09430 R14 2.63959 -0.03403 -0.13237 0.01647 -0.11891 2.52068 R15 2.07015 -0.00595 -0.02948 0.01048 -0.01901 2.05114 R16 2.07002 -0.00595 -0.02949 0.01051 -0.01898 2.05104 A1 1.95023 -0.00228 0.00445 0.01092 0.01045 1.96069 A2 1.91079 0.00096 0.00078 -0.01747 -0.02279 1.88799 A3 1.92387 0.00063 0.00675 -0.00298 0.01146 1.93533 A4 1.88450 -0.00191 -0.01482 -0.00434 -0.01436 1.87014 A5 1.92385 0.00385 0.00676 0.02163 0.02600 1.94985 A6 1.86832 -0.00128 -0.00454 -0.00900 -0.01396 1.85437 A7 1.91866 -0.00292 -0.01480 0.00754 -0.01338 1.90527 A8 1.91984 0.00209 0.00622 0.00877 0.01371 1.93354 A9 1.91758 -0.00023 0.00320 -0.01237 -0.00412 1.91347 A10 1.91375 -0.00028 0.00268 -0.00055 0.00739 1.92114 A11 1.92623 0.00250 0.00828 -0.00111 0.00555 1.93178 A12 1.86720 -0.00108 -0.00518 -0.00251 -0.00873 1.85847 A13 1.91732 -0.00280 -0.01434 0.00791 -0.01253 1.90479 A14 1.92638 0.00245 0.00810 -0.00121 0.00529 1.93168 A15 1.91422 -0.00030 0.00260 -0.00067 0.00715 1.92137 A16 1.91781 -0.00026 0.00306 -0.01244 -0.00433 1.91348 A17 1.92000 0.00206 0.00612 0.00873 0.01356 1.93356 A18 1.86758 -0.00106 -0.00517 -0.00257 -0.00876 1.85882 A19 1.94970 -0.00225 0.00459 0.01100 0.01063 1.96033 A20 1.91072 0.00093 0.00067 -0.01750 -0.02291 1.88781 A21 1.92412 0.00065 0.00679 -0.00304 0.01143 1.93555 A22 1.88478 -0.00190 -0.01482 -0.00431 -0.01434 1.87044 A23 1.92373 0.00382 0.00669 0.02170 0.02603 1.94976 A24 1.86855 -0.00128 -0.00455 -0.00909 -0.01405 1.85450 A25 2.01465 0.01013 0.04193 0.06123 0.08482 2.09947 A26 2.21585 -0.01848 -0.04298 -0.08860 -0.14260 2.07326 A27 1.95517 0.01229 0.02721 0.09921 0.12936 2.08453 A28 2.01375 0.01021 0.04221 0.06157 0.08550 2.09924 A29 2.21641 -0.01851 -0.04307 -0.08886 -0.14299 2.07342 A30 1.95530 0.01224 0.02699 0.09922 0.12917 2.08447 D1 -0.93240 0.00435 0.01830 0.02501 0.03990 -0.89250 D2 1.17663 0.00347 0.01619 0.03477 0.04917 1.22580 D3 -3.05548 0.00327 0.01546 0.02953 0.04419 -3.01129 D4 1.15443 0.00115 0.00313 0.01499 0.01367 1.16810 D5 -3.01973 0.00028 0.00102 0.02474 0.02294 -2.99679 D6 -0.96866 0.00008 0.00029 0.01951 0.01797 -0.95069 D7 -3.07799 0.00055 0.00204 -0.00822 -0.01020 -3.08819 D8 -0.96896 -0.00032 -0.00007 0.00154 -0.00092 -0.96989 D9 1.08211 -0.00053 -0.00080 -0.00370 -0.00590 1.07621 D10 0.87556 -0.00923 -0.05083 -0.16902 -0.22257 0.65299 D11 -2.76694 0.00462 0.01886 0.03626 0.03379 -2.73314 D12 -1.22670 -0.00778 -0.04482 -0.15124 -0.19144 -1.41814 D13 1.41399 0.00606 0.02487 0.05405 0.06492 1.47891 D14 3.02116 -0.00726 -0.03457 -0.14980 -0.18040 2.84076 D15 -0.62133 0.00658 0.03512 0.05549 0.07596 -0.54538 D16 0.97373 0.00199 0.00552 0.05631 0.05723 1.03097 D17 3.09116 0.00142 0.00533 0.04518 0.04709 3.13825 D18 -1.13861 0.00140 0.00538 0.04091 0.04391 -1.09470 D19 -1.13895 0.00143 0.00550 0.04101 0.04411 -1.09484 D20 0.97847 0.00086 0.00531 0.02988 0.03396 1.01244 D21 3.03189 0.00084 0.00536 0.02561 0.03078 3.06268 D22 3.09165 0.00142 0.00532 0.04507 0.04696 3.13861 D23 -1.07411 0.00085 0.00513 0.03394 0.03681 -1.03730 D24 0.97931 0.00083 0.00518 0.02967 0.03363 1.01294 D25 -0.93339 0.00431 0.01817 0.02490 0.03969 -0.89369 D26 1.15341 0.00113 0.00302 0.01495 0.01354 1.16696 D27 -3.07862 0.00051 0.00188 -0.00843 -0.01053 -3.08915 D28 -3.05595 0.00324 0.01534 0.02932 0.04389 -3.01206 D29 -0.96915 0.00006 0.00019 0.01937 0.01774 -0.95141 D30 1.08200 -0.00055 -0.00094 -0.00400 -0.00634 1.07566 D31 1.17547 0.00347 0.01619 0.03469 0.04911 1.22458 D32 -3.02092 0.00028 0.00104 0.02474 0.02296 -2.99796 D33 -0.96977 -0.00033 -0.00010 0.00136 -0.00111 -0.97088 D34 0.87779 -0.00929 -0.05111 -0.16942 -0.22323 0.65456 D35 -2.76419 0.00458 0.01872 0.03577 0.03318 -2.73100 D36 -1.22424 -0.00783 -0.04506 -0.15167 -0.19209 -1.41634 D37 1.41697 0.00604 0.02477 0.05353 0.06432 1.48128 D38 3.02325 -0.00730 -0.03477 -0.15019 -0.18098 2.84227 D39 -0.61873 0.00657 0.03506 0.05501 0.07543 -0.54330 D40 -0.84892 0.01050 0.06733 0.23415 0.31572 -0.53320 D41 2.71927 0.00760 0.03494 0.11239 0.13520 2.85447 D42 2.71901 0.00756 0.03477 0.11221 0.13493 2.85393 D43 0.00401 0.00466 0.00237 -0.00954 -0.04559 -0.04158 Item Value Threshold Converged? Maximum Force 0.034029 0.000450 NO RMS Force 0.006466 0.000300 NO Maximum Displacement 0.322046 0.001800 NO RMS Displacement 0.070148 0.001200 NO Predicted change in Energy=-2.657901D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.320059 -0.991735 0.011556 2 6 0 -1.781425 -1.011935 0.036453 3 6 0 -1.253949 0.438639 -0.032689 4 6 0 -1.803329 1.232907 1.165627 5 6 0 -3.293561 1.104447 1.300035 6 6 0 -3.895313 -0.056365 1.036098 7 1 0 -0.149490 0.453449 -0.012916 8 1 0 -1.410168 -1.507631 0.952978 9 1 0 -1.404137 -1.605357 -0.815629 10 1 0 -3.645868 -0.625640 -0.986078 11 1 0 -3.730380 -2.016032 0.115152 12 1 0 -1.353210 0.816804 2.092791 13 1 0 -1.486079 2.293610 1.115755 14 1 0 -3.839816 1.880940 1.826148 15 1 0 -4.909470 -0.222834 1.385084 16 1 0 -1.557428 0.908112 -0.987112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538968 0.000000 3 C 2.513312 1.545048 0.000000 4 C 2.929399 2.512932 1.539039 0.000000 5 C 2.460662 2.891759 2.525762 1.501785 0.000000 6 C 1.501839 2.526050 2.892082 2.460772 1.333887 7 H 3.484489 2.193855 1.104735 2.175248 3.468836 8 H 2.190915 1.106148 2.187215 2.776751 3.238915 9 H 2.175207 1.104781 2.193962 3.484318 3.922881 10 H 1.111508 2.161236 2.786201 3.388064 2.888535 11 H 1.108278 2.193817 3.489983 3.920795 3.366326 12 H 3.386864 2.784992 2.161140 1.111478 2.115694 13 H 3.921254 3.489806 2.194021 1.108253 2.171419 14 H 3.437317 3.976016 3.496028 2.236853 1.085417 15 H 2.236966 3.496592 3.976237 3.437362 2.092862 16 H 2.777341 2.187336 1.106087 2.190946 2.878150 6 7 8 9 10 6 C 0.000000 7 H 3.923204 0.000000 8 H 2.879067 2.523509 0.000000 9 H 3.469038 2.541096 1.771316 0.000000 10 H 2.115536 3.786309 3.088074 2.452398 0.000000 11 H 2.171552 4.351726 2.518692 2.538980 1.775680 12 H 2.888133 2.452544 2.589482 3.785283 4.100775 13 H 3.366473 2.539008 3.805482 4.351885 4.195761 14 H 2.092943 4.363301 4.260050 5.006574 3.772158 15 H 1.085365 5.006913 3.752670 4.363699 2.716865 16 H 3.238719 1.771458 3.101846 2.523971 2.591134 11 12 13 14 15 11 H 0.000000 12 H 4.193681 0.000000 13 H 4.960959 1.775728 0.000000 14 H 4.257450 2.717848 2.492997 0.000000 15 H 2.493700 3.772093 4.257304 2.400950 0.000000 16 H 3.806222 3.088016 2.519275 3.751016 4.259406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456081 0.052894 -0.161348 2 6 0 -0.705503 -1.208556 0.301040 3 6 0 0.717164 -1.201730 -0.301577 4 6 0 1.455381 0.066627 0.162049 5 6 0 0.655513 1.313810 -0.083112 6 6 0 -0.667983 1.307781 0.082944 7 1 0 1.280422 -2.096777 0.017910 8 1 0 -0.649991 -1.249717 1.405027 9 1 0 -1.260382 -2.108790 -0.018692 10 1 0 -1.619340 -0.023333 -1.258156 11 1 0 -2.462832 0.104694 0.299141 12 1 0 1.617953 -0.008540 1.259000 13 1 0 2.462092 0.128282 -0.297251 14 1 0 1.177943 2.261286 -0.169628 15 1 0 -1.199093 2.250473 0.168222 16 1 0 0.662285 -1.242528 -1.405548 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6634745 4.6431928 2.5725448 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6966686847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\pdt_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.722005 0.003328 -0.003481 0.691871 Ang= 87.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.204250689009E-02 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001088284 -0.008296580 0.006670601 2 6 -0.000017435 0.004111069 -0.002506619 3 6 -0.000326107 -0.004010676 0.002736195 4 6 -0.000269286 0.007966734 -0.007172735 5 6 0.009029594 -0.002480171 0.019750723 6 6 -0.010425997 0.003066591 -0.018962211 7 1 -0.000306646 -0.000761311 -0.000747263 8 1 -0.001110390 0.000492120 -0.000511408 9 1 0.000853468 0.000568428 0.000431321 10 1 -0.002293778 -0.001008746 -0.000621850 11 1 0.001609504 0.001436463 0.000807093 12 1 0.000173272 0.001843394 0.001830305 13 1 -0.000780717 -0.001751857 -0.001270658 14 1 0.004691765 0.004296890 0.001371332 15 1 -0.001647658 -0.005518381 -0.003074964 16 1 -0.000267872 0.000046032 0.001270138 ------------------------------------------------------------------- Cartesian Forces: Max 0.019750723 RMS 0.005296871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014310097 RMS 0.002575678 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.28D-02 DEPred=-2.66D-02 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 7.36D-01 DXNew= 8.4853D-01 2.2066D+00 Trust test= 8.59D-01 RLast= 7.36D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. DSYEVD-2 returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 19136279 trying DSYEV. Eigenvalues --- 0.00619 0.00633 0.00730 0.00834 0.01127 Eigenvalues --- 0.02891 0.03246 0.04178 0.04534 0.05055 Eigenvalues --- 0.05445 0.06019 0.06219 0.07164 0.07885 Eigenvalues --- 0.07892 0.09022 0.09414 0.09479 0.09672 Eigenvalues --- 0.11672 0.12093 0.15611 0.16912 0.17345 Eigenvalues --- 0.21969 0.29287 0.29650 0.30019 0.30837 Eigenvalues --- 0.30870 0.31279 0.31375 0.31383 0.31385 Eigenvalues --- 0.31389 0.31410 0.31439 0.31470 0.31471 Eigenvalues --- 0.31672 0.47652 RFO step: Lambda=-6.60057428D-03 EMin= 6.18664196D-03 Quartic linear search produced a step of 0.35757. Iteration 1 RMS(Cart)= 0.05606734 RMS(Int)= 0.01015711 Iteration 2 RMS(Cart)= 0.00923732 RMS(Int)= 0.00451410 Iteration 3 RMS(Cart)= 0.00019556 RMS(Int)= 0.00451222 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00451222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90823 0.00025 0.00689 -0.00976 -0.00335 2.90488 R2 2.83806 -0.00139 0.00525 -0.01386 -0.00930 2.82877 R3 2.10045 0.00090 -0.00227 0.00449 0.00222 2.10266 R4 2.09434 -0.00185 -0.00444 -0.00352 -0.00796 2.08638 R5 2.91972 -0.00169 0.01088 -0.02512 -0.00990 2.90982 R6 2.09032 -0.00102 -0.00634 0.00237 -0.00397 2.08634 R7 2.08773 -0.00035 -0.00661 0.00540 -0.00121 2.08653 R8 2.90836 0.00023 0.00680 -0.00972 -0.00342 2.90494 R9 2.08765 -0.00033 -0.00656 0.00540 -0.00115 2.08649 R10 2.09020 -0.00100 -0.00632 0.00240 -0.00393 2.08628 R11 2.83796 -0.00137 0.00524 -0.01378 -0.00925 2.82872 R12 2.10039 0.00091 -0.00226 0.00450 0.00224 2.10262 R13 2.09430 -0.00184 -0.00443 -0.00352 -0.00795 2.08634 R14 2.52068 0.01431 -0.04252 0.08797 0.04317 2.56385 R15 2.05114 0.00138 -0.00680 0.00622 -0.00058 2.05057 R16 2.05104 0.00140 -0.00679 0.00629 -0.00050 2.05054 A1 1.96069 -0.00064 0.00374 0.00927 0.00706 1.96775 A2 1.88799 0.00022 -0.00815 0.01333 0.00345 1.89144 A3 1.93533 0.00078 0.00410 -0.00369 0.00507 1.94039 A4 1.87014 -0.00067 -0.00513 -0.00545 -0.00823 1.86191 A5 1.94985 0.00063 0.00930 -0.01334 -0.00310 1.94675 A6 1.85437 -0.00038 -0.00499 0.00032 -0.00537 1.84900 A7 1.90527 0.00227 -0.00479 0.00983 0.00106 1.90633 A8 1.93354 -0.00037 0.00490 -0.00533 -0.00002 1.93352 A9 1.91347 -0.00082 -0.00147 0.00273 0.00326 1.91672 A10 1.92114 -0.00103 0.00264 -0.00670 -0.00211 1.91903 A11 1.93178 -0.00058 0.00198 -0.00433 -0.00192 1.92986 A12 1.85847 0.00045 -0.00312 0.00347 -0.00031 1.85817 A13 1.90479 0.00228 -0.00448 0.00982 0.00138 1.90616 A14 1.93168 -0.00059 0.00189 -0.00420 -0.00186 1.92981 A15 1.92137 -0.00104 0.00256 -0.00675 -0.00229 1.91908 A16 1.91348 -0.00082 -0.00155 0.00279 0.00323 1.91671 A17 1.93356 -0.00036 0.00485 -0.00530 -0.00005 1.93352 A18 1.85882 0.00044 -0.00313 0.00332 -0.00046 1.85836 A19 1.96033 -0.00064 0.00380 0.00936 0.00720 1.96753 A20 1.88781 0.00023 -0.00819 0.01347 0.00358 1.89139 A21 1.93555 0.00078 0.00409 -0.00377 0.00496 1.94050 A22 1.87044 -0.00068 -0.00513 -0.00561 -0.00839 1.86205 A23 1.94976 0.00064 0.00931 -0.01328 -0.00300 1.94676 A24 1.85450 -0.00038 -0.00502 0.00026 -0.00546 1.84904 A25 2.09947 0.00008 0.03033 0.01787 0.03015 2.12961 A26 2.07326 -0.00600 -0.05099 0.00899 -0.04549 2.02776 A27 2.08453 0.00675 0.04626 -0.00486 0.03959 2.12412 A28 2.09924 0.00011 0.03057 0.01788 0.03041 2.12966 A29 2.07342 -0.00603 -0.05113 0.00898 -0.04568 2.02774 A30 2.08447 0.00675 0.04619 -0.00473 0.03962 2.12409 D1 -0.89250 0.00129 0.01427 0.01908 0.03343 -0.85907 D2 1.22580 0.00126 0.01758 0.01379 0.03148 1.25728 D3 -3.01129 0.00109 0.01580 0.01652 0.03309 -2.97821 D4 1.16810 0.00023 0.00489 0.02638 0.02969 1.19780 D5 -2.99679 0.00019 0.00820 0.02109 0.02774 -2.96904 D6 -0.95069 0.00002 0.00642 0.02382 0.02935 -0.92134 D7 -3.08819 0.00033 -0.00365 0.03255 0.02807 -3.06012 D8 -0.96989 0.00030 -0.00033 0.02725 0.02612 -0.94377 D9 1.07621 0.00013 -0.00211 0.02999 0.02772 1.10393 D10 0.65299 -0.00499 -0.07958 -0.13536 -0.21541 0.43758 D11 -2.73314 -0.00018 0.01208 -0.03398 -0.03249 -2.76564 D12 -1.41814 -0.00447 -0.06845 -0.15357 -0.21843 -1.63658 D13 1.47891 0.00034 0.02321 -0.05219 -0.03552 1.44339 D14 2.84076 -0.00396 -0.06451 -0.14355 -0.20555 2.63521 D15 -0.54538 0.00085 0.02716 -0.04217 -0.02263 -0.56801 D16 1.03097 0.00105 0.02047 0.03198 0.05114 1.08211 D17 3.13825 0.00114 0.01684 0.03913 0.05486 -3.09007 D18 -1.09470 0.00068 0.01570 0.03650 0.05176 -1.04293 D19 -1.09484 0.00069 0.01577 0.03650 0.05183 -1.04302 D20 1.01244 0.00079 0.01214 0.04366 0.05555 1.06799 D21 3.06268 0.00033 0.01101 0.04103 0.05245 3.11513 D22 3.13861 0.00114 0.01679 0.03899 0.05466 -3.08992 D23 -1.03730 0.00123 0.01316 0.04614 0.05838 -0.97892 D24 1.01294 0.00077 0.01202 0.04351 0.05528 1.06822 D25 -0.89369 0.00128 0.01419 0.01928 0.03359 -0.86010 D26 1.16696 0.00022 0.00484 0.02652 0.02981 1.19677 D27 -3.08915 0.00032 -0.00376 0.03265 0.02809 -3.06107 D28 -3.01206 0.00108 0.01569 0.01653 0.03300 -2.97906 D29 -0.95141 0.00001 0.00634 0.02377 0.02922 -0.92220 D30 1.07566 0.00012 -0.00227 0.02991 0.02749 1.10315 D31 1.22458 0.00126 0.01756 0.01393 0.03162 1.25620 D32 -2.99796 0.00019 0.00821 0.02117 0.02784 -2.97012 D33 -0.97088 0.00030 -0.00040 0.02730 0.02611 -0.94477 D34 0.65456 -0.00501 -0.07982 -0.13561 -0.21587 0.43870 D35 -2.73100 -0.00020 0.01186 -0.03461 -0.03331 -2.76431 D36 -1.41634 -0.00449 -0.06869 -0.15393 -0.21902 -1.63535 D37 1.48128 0.00032 0.02300 -0.05293 -0.03646 1.44482 D38 2.84227 -0.00397 -0.06471 -0.14378 -0.20597 2.63630 D39 -0.54330 0.00084 0.02697 -0.04278 -0.02341 -0.56671 D40 -0.53320 0.00544 0.11289 0.18952 0.30943 -0.22377 D41 2.85447 0.00239 0.04835 0.08556 0.12835 2.98282 D42 2.85393 0.00238 0.04825 0.08591 0.12867 2.98260 D43 -0.04158 -0.00067 -0.01630 -0.01804 -0.05241 -0.09398 Item Value Threshold Converged? Maximum Force 0.014310 0.000450 NO RMS Force 0.002576 0.000300 NO Maximum Displacement 0.283171 0.001800 NO RMS Displacement 0.061250 0.001200 NO Predicted change in Energy=-7.298609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.322750 -1.002297 -0.000368 2 6 0 -1.786511 -1.006474 0.053764 3 6 0 -1.272040 0.442013 -0.036908 4 6 0 -1.789624 1.239296 1.171200 5 6 0 -3.261810 1.073856 1.385638 6 6 0 -3.932800 -0.023398 0.953760 7 1 0 -0.168204 0.461336 -0.053102 8 1 0 -1.428681 -1.475650 0.986903 9 1 0 -1.384307 -1.613728 -0.776057 10 1 0 -3.636838 -0.691157 -1.021446 11 1 0 -3.729737 -2.018166 0.145677 12 1 0 -1.288109 0.853850 2.086584 13 1 0 -1.507976 2.304209 1.096702 14 1 0 -3.752843 1.853787 1.958407 15 1 0 -4.964284 -0.208471 1.235236 16 1 0 -1.607168 0.902375 -0.982738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537198 0.000000 3 C 2.508540 1.539810 0.000000 4 C 2.957665 2.508416 1.537230 0.000000 5 C 2.497026 2.877180 2.526271 1.496892 0.000000 6 C 1.496918 2.526457 2.877094 2.496974 1.356729 7 H 3.477954 2.187420 1.104125 2.175578 3.466346 8 H 2.187753 1.104046 2.179485 2.745027 3.165333 9 H 2.175569 1.104142 2.187467 3.477906 3.926965 10 H 1.112681 2.163149 2.801010 3.456377 3.008318 11 H 1.104064 2.192737 3.482253 3.927695 3.364084 12 H 3.455490 2.800280 2.163120 1.112661 2.105996 13 H 3.928097 3.482229 2.192832 1.104045 2.161755 14 H 3.489842 3.959194 3.482638 2.202617 1.085112 15 H 2.202615 3.482948 3.959059 3.489785 2.136680 16 H 2.745186 2.179496 1.104010 2.187751 2.894210 6 7 8 9 10 6 C 0.000000 7 H 3.926948 0.000000 8 H 2.894952 2.534232 0.000000 9 H 3.466444 2.511466 1.768916 0.000000 10 H 2.105928 3.781185 3.086236 2.446477 0.000000 11 H 2.161789 4.344187 2.509351 2.552294 1.769678 12 H 3.007863 2.446736 2.579850 3.780596 4.190874 13 H 3.364217 2.552101 3.782284 4.344277 4.241559 14 H 2.136708 4.339899 4.175009 5.011079 3.920423 15 H 1.085100 5.011073 3.764028 4.340079 2.662276 16 H 3.164750 1.768998 3.092951 2.534394 2.580776 11 12 13 14 15 11 H 0.000000 12 H 4.239946 0.000000 13 H 4.952130 1.769675 0.000000 14 H 4.275341 2.662933 2.446394 0.000000 15 H 2.446680 3.920151 4.275373 2.498694 0.000000 16 H 3.782615 3.086242 2.509790 3.762903 4.174161 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472604 0.051002 -0.135637 2 6 0 -0.697421 -1.193448 0.326329 3 6 0 0.697050 -1.193533 -0.326714 4 6 0 1.472547 0.050427 0.136154 5 6 0 0.678637 1.311813 -0.002756 6 6 0 -0.678081 1.312108 0.002601 7 1 0 1.254336 -2.106047 -0.051318 8 1 0 -0.598517 -1.207573 1.425845 9 1 0 -1.255064 -2.105643 0.050535 10 1 0 -1.705639 -0.062646 -1.217690 11 1 0 -2.446942 0.127387 0.377965 12 1 0 1.704488 -0.063565 1.218385 13 1 0 2.447373 0.126466 -0.376532 14 1 0 1.248907 2.233848 -0.048719 15 1 0 -1.247919 2.234429 0.047874 16 1 0 0.598201 -1.206870 -1.426208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6849601 4.5897473 2.5626559 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5890197496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\pdt_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000017 -0.006399 0.002464 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.382315821605E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190454 -0.001169335 -0.000485148 2 6 -0.000486442 0.002035529 -0.002802413 3 6 0.000877489 -0.002199153 0.002609834 4 6 0.001070401 0.000671888 -0.000246626 5 6 -0.012540743 -0.020406757 -0.005430316 6 6 0.010487205 0.021211152 0.006583153 7 1 0.000233196 -0.000301609 -0.000504783 8 1 -0.000731561 -0.000488752 0.000561794 9 1 0.000625206 -0.000025015 0.000016389 10 1 -0.001284283 -0.001582239 -0.001471997 11 1 0.001033423 -0.000622944 0.001367445 12 1 0.001501540 0.001498791 0.001361774 13 1 -0.000332247 0.000356814 -0.001761333 14 1 0.000487264 -0.000855114 0.001735160 15 1 -0.000699242 0.000928231 -0.001613725 16 1 -0.000431660 0.000948512 0.000080792 ------------------------------------------------------------------- Cartesian Forces: Max 0.021211152 RMS 0.005132868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021013796 RMS 0.002403104 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.87D-03 DEPred=-7.30D-03 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 6.82D-01 DXNew= 1.4270D+00 2.0452D+00 Trust test= 8.04D-01 RLast= 6.82D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00520 0.00571 0.00684 0.00838 0.01211 Eigenvalues --- 0.03228 0.03245 0.04091 0.04488 0.05053 Eigenvalues --- 0.05447 0.05954 0.06210 0.07170 0.07899 Eigenvalues --- 0.07903 0.08439 0.09198 0.09551 0.09618 Eigenvalues --- 0.11751 0.12121 0.15974 0.17945 0.18008 Eigenvalues --- 0.21966 0.29231 0.29650 0.30067 0.30837 Eigenvalues --- 0.30945 0.31248 0.31381 0.31384 0.31385 Eigenvalues --- 0.31389 0.31425 0.31463 0.31471 0.31473 Eigenvalues --- 0.33925 0.57200 RFO step: Lambda=-3.62551166D-03 EMin= 5.19779047D-03 Quartic linear search produced a step of 0.19866. Iteration 1 RMS(Cart)= 0.04692268 RMS(Int)= 0.00198636 Iteration 2 RMS(Cart)= 0.00219021 RMS(Int)= 0.00088793 Iteration 3 RMS(Cart)= 0.00000454 RMS(Int)= 0.00088792 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90488 -0.00026 -0.00066 -0.00103 -0.00142 2.90346 R2 2.82877 0.00283 -0.00185 0.01320 0.01095 2.83972 R3 2.10266 0.00127 0.00044 0.00539 0.00583 2.10849 R4 2.08638 0.00037 -0.00158 -0.00059 -0.00217 2.08421 R5 2.90982 -0.00154 -0.00197 -0.00441 -0.00545 2.90437 R6 2.08634 0.00045 -0.00079 -0.00014 -0.00093 2.08541 R7 2.08653 0.00023 -0.00024 -0.00043 -0.00067 2.08586 R8 2.90494 -0.00027 -0.00068 -0.00107 -0.00148 2.90346 R9 2.08649 0.00024 -0.00023 -0.00038 -0.00061 2.08588 R10 2.08628 0.00046 -0.00078 -0.00008 -0.00086 2.08541 R11 2.82872 0.00285 -0.00184 0.01332 0.01107 2.83978 R12 2.10262 0.00128 0.00044 0.00542 0.00587 2.10849 R13 2.08634 0.00038 -0.00158 -0.00056 -0.00214 2.08420 R14 2.56385 -0.02101 0.00858 -0.06281 -0.05502 2.50882 R15 2.05057 0.00008 -0.00011 0.00257 0.00246 2.05302 R16 2.05054 0.00009 -0.00010 0.00262 0.00252 2.05306 A1 1.96775 -0.00116 0.00140 -0.00419 -0.00534 1.96241 A2 1.89144 0.00054 0.00069 0.01116 0.01226 1.90370 A3 1.94039 -0.00026 0.00101 -0.01395 -0.01210 1.92829 A4 1.86191 0.00054 -0.00163 0.01674 0.01585 1.87776 A5 1.94675 0.00073 -0.00062 -0.00563 -0.00566 1.94109 A6 1.84900 -0.00030 -0.00107 -0.00189 -0.00320 1.84580 A7 1.90633 -0.00106 0.00021 0.00630 0.00607 1.91241 A8 1.93352 -0.00020 0.00000 -0.01337 -0.01355 1.91997 A9 1.91672 0.00061 0.00065 0.00807 0.00909 1.92582 A10 1.91903 0.00016 -0.00042 -0.00466 -0.00488 1.91415 A11 1.92986 0.00070 -0.00038 0.00392 0.00348 1.93334 A12 1.85817 -0.00017 -0.00006 -0.00051 -0.00059 1.85758 A13 1.90616 -0.00106 0.00027 0.00640 0.00625 1.91241 A14 1.92981 0.00071 -0.00037 0.00397 0.00354 1.93335 A15 1.91908 0.00016 -0.00045 -0.00472 -0.00498 1.91410 A16 1.91671 0.00061 0.00064 0.00809 0.00910 1.92582 A17 1.93352 -0.00020 -0.00001 -0.01337 -0.01356 1.91995 A18 1.85836 -0.00017 -0.00009 -0.00062 -0.00073 1.85762 A19 1.96753 -0.00115 0.00143 -0.00410 -0.00524 1.96228 A20 1.89139 0.00055 0.00071 0.01122 0.01235 1.90373 A21 1.94050 -0.00026 0.00098 -0.01404 -0.01220 1.92830 A22 1.86205 0.00053 -0.00167 0.01666 0.01573 1.87778 A23 1.94676 0.00073 -0.00060 -0.00557 -0.00557 1.94119 A24 1.84904 -0.00030 -0.00109 -0.00194 -0.00327 1.84577 A25 2.12961 0.00236 0.00599 0.01618 0.01770 2.14731 A26 2.02776 -0.00133 -0.00904 -0.02891 -0.03724 1.99052 A27 2.12412 -0.00102 0.00786 0.01162 0.02028 2.14440 A28 2.12966 0.00236 0.00604 0.01628 0.01785 2.14751 A29 2.02774 -0.00133 -0.00908 -0.02903 -0.03742 1.99032 A30 2.12409 -0.00101 0.00787 0.01166 0.02031 2.14441 D1 -0.85907 0.00081 0.00664 0.03007 0.03676 -0.82231 D2 1.25728 0.00019 0.00625 0.01986 0.02604 1.28332 D3 -2.97821 0.00023 0.00657 0.01615 0.02267 -2.95554 D4 1.19780 0.00114 0.00590 0.05554 0.06128 1.25908 D5 -2.96904 0.00051 0.00551 0.04533 0.05056 -2.91849 D6 -0.92134 0.00056 0.00583 0.04162 0.04718 -0.87416 D7 -3.06012 0.00095 0.00558 0.05209 0.05782 -3.00230 D8 -0.94377 0.00033 0.00519 0.04188 0.04710 -0.89668 D9 1.10393 0.00037 0.00551 0.03816 0.04372 1.14765 D10 0.43758 -0.00070 -0.04279 -0.06324 -0.10588 0.33170 D11 -2.76564 -0.00047 -0.00646 -0.08265 -0.08984 -2.85548 D12 -1.63658 -0.00105 -0.04339 -0.08530 -0.12818 -1.76476 D13 1.44339 -0.00082 -0.00706 -0.10472 -0.11215 1.33124 D14 2.63521 -0.00137 -0.04084 -0.08981 -0.13055 2.50465 D15 -0.56801 -0.00114 -0.00450 -0.10922 -0.11452 -0.68253 D16 1.08211 -0.00065 0.01016 -0.00991 -0.00045 1.08166 D17 -3.09007 -0.00013 0.01090 0.00677 0.01729 -3.07278 D18 -1.04293 0.00018 0.01028 0.00553 0.01549 -1.02745 D19 -1.04302 0.00018 0.01030 0.00556 0.01552 -1.02749 D20 1.06799 0.00070 0.01104 0.02224 0.03327 1.10125 D21 3.11513 0.00101 0.01042 0.02100 0.03146 -3.13660 D22 -3.08992 -0.00013 0.01086 0.00666 0.01713 -3.07279 D23 -0.97892 0.00039 0.01160 0.02334 0.03488 -0.94404 D24 1.06822 0.00070 0.01098 0.02210 0.03307 1.10129 D25 -0.86010 0.00082 0.00667 0.03034 0.03708 -0.82302 D26 1.19677 0.00114 0.00592 0.05579 0.06156 1.25833 D27 -3.06107 0.00095 0.00558 0.05226 0.05801 -3.00305 D28 -2.97906 0.00023 0.00656 0.01628 0.02279 -2.95628 D29 -0.92220 0.00055 0.00580 0.04174 0.04727 -0.87492 D30 1.10315 0.00037 0.00546 0.03821 0.04372 1.14688 D31 1.25620 0.00019 0.00628 0.02012 0.02633 1.28253 D32 -2.97012 0.00051 0.00553 0.04558 0.05082 -2.91930 D33 -0.94477 0.00033 0.00519 0.04205 0.04727 -0.89750 D34 0.43870 -0.00070 -0.04288 -0.06357 -0.10630 0.33240 D35 -2.76431 -0.00047 -0.00662 -0.08338 -0.09073 -2.85504 D36 -1.63535 -0.00105 -0.04351 -0.08570 -0.12869 -1.76404 D37 1.44482 -0.00082 -0.00724 -0.10551 -0.11312 1.33170 D38 2.63630 -0.00138 -0.04092 -0.09013 -0.13096 2.50534 D39 -0.56671 -0.00115 -0.00465 -0.10994 -0.11539 -0.68210 D40 -0.22377 0.00091 0.06147 0.08108 0.14369 -0.08009 D41 2.98282 0.00067 0.02550 0.10296 0.12826 3.11108 D42 2.98260 0.00067 0.02556 0.10337 0.12875 3.11136 D43 -0.09398 0.00043 -0.01041 0.12525 0.11332 0.01933 Item Value Threshold Converged? Maximum Force 0.021014 0.000450 NO RMS Force 0.002403 0.000300 NO Maximum Displacement 0.219766 0.001800 NO RMS Displacement 0.046871 0.001200 NO Predicted change in Energy=-2.149672D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.325849 -1.004042 -0.005817 2 6 0 -1.790437 -1.003802 0.050582 3 6 0 -1.272434 0.440889 -0.031205 4 6 0 -1.785688 1.240843 1.175987 5 6 0 -3.255563 1.038932 1.414634 6 6 0 -3.934033 0.009606 0.921964 7 1 0 -0.169262 0.460005 -0.063188 8 1 0 -1.447091 -1.468927 0.990582 9 1 0 -1.376261 -1.615206 -0.769781 10 1 0 -3.652683 -0.751294 -1.042268 11 1 0 -3.719238 -2.014823 0.194162 12 1 0 -1.245911 0.904233 2.092650 13 1 0 -1.543074 2.310627 1.061454 14 1 0 -3.705387 1.785321 2.063368 15 1 0 -4.990677 -0.148619 1.118941 16 1 0 -1.620091 0.907638 -0.968813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536447 0.000000 3 C 2.510972 1.536928 0.000000 4 C 2.967872 2.510974 1.536447 0.000000 5 C 2.489249 2.860069 2.526045 1.502749 0.000000 6 C 1.502713 2.526124 2.859833 2.489148 1.327613 7 H 3.480053 2.187209 1.103802 2.181306 3.470500 8 H 2.176847 1.103553 2.173005 2.737129 3.120857 9 H 2.181297 1.103789 2.187189 3.480037 3.917639 10 H 1.115765 2.173945 2.847653 3.517803 3.065776 11 H 1.102917 2.182442 3.473926 3.911772 3.321139 12 H 3.517274 2.847305 2.173971 1.115767 2.125218 13 H 3.912082 3.473973 2.182446 1.102913 2.162074 14 H 3.493726 3.936692 3.480516 2.183837 1.086413 15 H 2.183685 3.480555 3.936456 3.493682 2.123283 16 H 2.737059 2.172967 1.103553 2.176836 2.893584 6 7 8 9 10 6 C 0.000000 7 H 3.917510 0.000000 8 H 2.894071 2.542451 0.000000 9 H 3.470477 2.502523 1.767849 0.000000 10 H 2.125167 3.815765 3.084171 2.450038 0.000000 11 H 2.161977 4.335128 2.468793 2.564844 1.769094 12 H 3.065429 2.450336 2.624293 3.815504 4.284977 13 H 3.321271 2.564562 3.781437 4.335136 4.272172 14 H 2.123263 4.333922 4.103766 5.001514 4.010258 15 H 1.086431 5.001389 3.783740 4.333838 2.612331 16 H 3.120229 1.767891 3.084999 2.542402 2.624667 11 12 13 14 15 11 H 0.000000 12 H 4.271122 0.000000 13 H 4.919086 1.769072 0.000000 14 H 4.234999 2.612698 2.440364 0.000000 15 H 2.440183 4.009972 4.235229 2.506798 0.000000 16 H 3.781496 3.084247 2.469067 3.783240 4.103077 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.479035 0.051169 -0.120193 2 6 0 -0.694238 -1.190384 0.330706 3 6 0 0.692994 -1.190954 -0.330908 4 6 0 1.479060 0.049608 0.120504 5 6 0 0.663796 1.308827 0.031237 6 6 0 -0.662338 1.309449 -0.031401 7 1 0 1.247881 -2.110486 -0.076076 8 1 0 -0.582238 -1.188099 1.428559 9 1 0 -1.250048 -2.109233 0.075476 10 1 0 -1.784863 -0.077797 -1.185448 11 1 0 -2.417533 0.143275 0.451791 12 1 0 1.784107 -0.079740 1.185939 13 1 0 2.418018 0.140573 -0.450898 14 1 0 1.252706 2.221044 0.067817 15 1 0 -1.250405 2.222227 -0.068077 16 1 0 0.580940 -1.188048 -1.428754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7071816 4.5876068 2.5683159 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6880732349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\pdt_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000010 -0.004021 0.000168 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556697085540E-02 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058876 0.001394185 -0.003704564 2 6 -0.000220335 0.001277926 -0.001602723 3 6 0.000477896 -0.001375215 0.001467511 4 6 0.002049074 -0.002172526 0.002573645 5 6 0.007957824 0.009033620 0.005520668 6 6 -0.006170741 -0.009746482 -0.006507474 7 1 0.000111178 -0.000266899 0.000134411 8 1 0.000270378 -0.001088717 0.001091930 9 1 0.000080956 0.000188304 -0.000247365 10 1 -0.000017678 -0.001212426 0.001119988 11 1 -0.000213466 -0.000986773 0.001498518 12 1 -0.000221031 0.001304545 -0.000989354 13 1 -0.000704534 0.001343019 -0.000986171 14 1 -0.001990523 0.000346178 0.000376058 15 1 -0.001195822 0.000912442 0.001410668 16 1 -0.000154301 0.001048819 -0.001155746 ------------------------------------------------------------------- Cartesian Forces: Max 0.009746482 RMS 0.002944450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012071799 RMS 0.001463330 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.74D-03 DEPred=-2.15D-03 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 5.26D-01 DXNew= 2.4000D+00 1.5778D+00 Trust test= 8.11D-01 RLast= 5.26D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00569 0.00579 0.00661 0.00768 0.01045 Eigenvalues --- 0.03174 0.03243 0.04154 0.04441 0.05070 Eigenvalues --- 0.05441 0.05909 0.06189 0.07264 0.07956 Eigenvalues --- 0.07962 0.09280 0.09454 0.09522 0.09750 Eigenvalues --- 0.11734 0.12139 0.15986 0.18336 0.18366 Eigenvalues --- 0.21972 0.29175 0.29634 0.30130 0.30837 Eigenvalues --- 0.30947 0.31319 0.31383 0.31385 0.31389 Eigenvalues --- 0.31406 0.31429 0.31470 0.31471 0.31586 Eigenvalues --- 0.34166 0.70135 RFO step: Lambda=-9.15468491D-04 EMin= 5.69211232D-03 Quartic linear search produced a step of -0.06626. Iteration 1 RMS(Cart)= 0.01972781 RMS(Int)= 0.00040552 Iteration 2 RMS(Cart)= 0.00035176 RMS(Int)= 0.00020158 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00020158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90346 0.00122 0.00009 0.00128 0.00142 2.90488 R2 2.83972 0.00049 -0.00073 0.00342 0.00274 2.84245 R3 2.10849 -0.00131 -0.00039 -0.00201 -0.00240 2.10609 R4 2.08421 0.00125 0.00014 0.00502 0.00516 2.08937 R5 2.90437 0.00081 0.00036 -0.00143 -0.00132 2.90305 R6 2.08541 0.00147 0.00006 0.00616 0.00622 2.09163 R7 2.08586 0.00011 0.00004 0.00194 0.00198 2.08784 R8 2.90346 0.00121 0.00010 0.00129 0.00143 2.90489 R9 2.08588 0.00010 0.00004 0.00191 0.00195 2.08783 R10 2.08541 0.00147 0.00006 0.00617 0.00622 2.09164 R11 2.83978 0.00047 -0.00073 0.00338 0.00269 2.84247 R12 2.10849 -0.00131 -0.00039 -0.00202 -0.00241 2.10609 R13 2.08420 0.00125 0.00014 0.00502 0.00516 2.08936 R14 2.50882 0.01207 0.00365 0.01317 0.01689 2.52572 R15 2.05302 0.00129 -0.00016 0.00416 0.00400 2.05702 R16 2.05306 0.00129 -0.00017 0.00416 0.00400 2.05705 A1 1.96241 -0.00030 0.00035 -0.00209 -0.00192 1.96049 A2 1.90370 0.00028 -0.00081 0.01283 0.01221 1.91591 A3 1.92829 0.00004 0.00080 -0.01072 -0.01021 1.91808 A4 1.87776 0.00013 -0.00105 0.01315 0.01202 1.88977 A5 1.94109 -0.00012 0.00038 -0.01290 -0.01253 1.92856 A6 1.84580 0.00001 0.00021 0.00129 0.00158 1.84738 A7 1.91241 0.00145 -0.00040 0.01177 0.01138 1.92379 A8 1.91997 -0.00026 0.00090 -0.00919 -0.00831 1.91165 A9 1.92582 -0.00074 -0.00060 0.00126 0.00064 1.92645 A10 1.91415 -0.00054 0.00032 -0.00173 -0.00144 1.91271 A11 1.93334 -0.00018 -0.00023 -0.00086 -0.00106 1.93228 A12 1.85758 0.00021 0.00004 -0.00187 -0.00184 1.85573 A13 1.91241 0.00144 -0.00041 0.01175 0.01136 1.92377 A14 1.93335 -0.00018 -0.00023 -0.00082 -0.00103 1.93232 A15 1.91410 -0.00054 0.00033 -0.00172 -0.00142 1.91268 A16 1.92582 -0.00074 -0.00060 0.00128 0.00065 1.92647 A17 1.91995 -0.00025 0.00090 -0.00919 -0.00831 1.91164 A18 1.85762 0.00021 0.00005 -0.00193 -0.00189 1.85573 A19 1.96228 -0.00030 0.00035 -0.00199 -0.00182 1.96046 A20 1.90373 0.00028 -0.00082 0.01284 0.01222 1.91595 A21 1.92830 0.00004 0.00081 -0.01074 -0.01022 1.91808 A22 1.87778 0.00013 -0.00104 0.01308 0.01195 1.88974 A23 1.94119 -0.00013 0.00037 -0.01293 -0.01257 1.92862 A24 1.84577 0.00001 0.00022 0.00130 0.00159 1.84736 A25 2.14731 -0.00082 -0.00117 0.00484 0.00355 2.15086 A26 1.99052 0.00199 0.00247 0.01878 0.02098 2.01150 A27 2.14440 -0.00117 -0.00134 -0.02196 -0.02359 2.12081 A28 2.14751 -0.00084 -0.00118 0.00468 0.00339 2.15090 A29 1.99032 0.00201 0.00248 0.01892 0.02113 2.01146 A30 2.14441 -0.00117 -0.00135 -0.02198 -0.02360 2.12080 D1 -0.82231 0.00032 -0.00244 0.02615 0.02378 -0.79852 D2 1.28332 0.00041 -0.00173 0.02569 0.02392 1.30724 D3 -2.95554 0.00007 -0.00150 0.01861 0.01707 -2.93847 D4 1.25908 0.00049 -0.00406 0.04985 0.04594 1.30502 D5 -2.91849 0.00058 -0.00335 0.04939 0.04609 -2.87240 D6 -0.87416 0.00024 -0.00313 0.04231 0.03924 -0.83492 D7 -3.00230 0.00068 -0.00383 0.05283 0.04911 -2.95319 D8 -0.89668 0.00077 -0.00312 0.05236 0.04925 -0.84743 D9 1.14765 0.00043 -0.00290 0.04528 0.04240 1.19005 D10 0.33170 -0.00019 0.00702 -0.04709 -0.03997 0.29172 D11 -2.85548 -0.00009 0.00595 -0.00874 -0.00216 -2.85764 D12 -1.76476 -0.00044 0.00849 -0.07044 -0.06208 -1.82684 D13 1.33124 -0.00034 0.00743 -0.03208 -0.02427 1.30697 D14 2.50465 -0.00047 0.00865 -0.07271 -0.06413 2.44052 D15 -0.68253 -0.00036 0.00759 -0.03435 -0.02632 -0.70885 D16 1.08166 0.00049 0.00003 -0.01272 -0.01277 1.06889 D17 -3.07278 0.00041 -0.00115 -0.00379 -0.00496 -3.07774 D18 -1.02745 0.00024 -0.00103 -0.00769 -0.00875 -1.03619 D19 -1.02749 0.00024 -0.00103 -0.00769 -0.00875 -1.03624 D20 1.10125 0.00016 -0.00220 0.00124 -0.00094 1.10031 D21 -3.13660 -0.00002 -0.00208 -0.00266 -0.00473 -3.14133 D22 -3.07279 0.00041 -0.00114 -0.00383 -0.00498 -3.07778 D23 -0.94404 0.00033 -0.00231 0.00510 0.00282 -0.94122 D24 1.10129 0.00016 -0.00219 0.00120 -0.00097 1.10032 D25 -0.82302 0.00033 -0.00246 0.02669 0.02429 -0.79873 D26 1.25833 0.00049 -0.00408 0.05037 0.04644 1.30477 D27 -3.00305 0.00069 -0.00384 0.05334 0.04961 -2.95344 D28 -2.95628 0.00008 -0.00151 0.01909 0.01755 -2.93873 D29 -0.87492 0.00024 -0.00313 0.04277 0.03969 -0.83523 D30 1.14688 0.00044 -0.00290 0.04575 0.04287 1.18974 D31 1.28253 0.00042 -0.00174 0.02623 0.02445 1.30698 D32 -2.91930 0.00058 -0.00337 0.04991 0.04659 -2.87270 D33 -0.89750 0.00078 -0.00313 0.05289 0.04977 -0.84773 D34 0.33240 -0.00019 0.00704 -0.04760 -0.04046 0.29194 D35 -2.85504 -0.00008 0.00601 -0.00830 -0.00167 -2.85671 D36 -1.76404 -0.00045 0.00853 -0.07097 -0.06259 -1.82663 D37 1.33170 -0.00034 0.00750 -0.03167 -0.02380 1.30791 D38 2.50534 -0.00047 0.00868 -0.07320 -0.06460 2.44075 D39 -0.68210 -0.00036 0.00765 -0.03390 -0.02581 -0.70790 D40 -0.08009 -0.00035 -0.00952 0.05749 0.04790 -0.03219 D41 3.11108 -0.00055 -0.00850 0.01465 0.00658 3.11765 D42 3.11136 -0.00055 -0.00853 0.01363 0.00553 3.11689 D43 0.01933 -0.00075 -0.00751 -0.02921 -0.03579 -0.01645 Item Value Threshold Converged? Maximum Force 0.012072 0.000450 NO RMS Force 0.001463 0.000300 NO Maximum Displacement 0.067349 0.001800 NO RMS Displacement 0.019698 0.001200 NO Predicted change in Energy=-4.950329D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.330581 -1.006744 -0.016848 2 6 0 -1.794363 -1.002647 0.037879 3 6 0 -1.264698 0.438199 -0.020593 4 6 0 -1.777548 1.242222 1.185031 5 6 0 -3.246798 1.031701 1.428985 6 6 0 -3.937966 0.014634 0.905309 7 1 0 -0.160237 0.447745 -0.047683 8 1 0 -1.456218 -1.484596 0.975155 9 1 0 -1.378336 -1.605743 -0.789080 10 1 0 -3.671462 -0.786934 -1.054917 11 1 0 -3.712828 -2.017080 0.218882 12 1 0 -1.223842 0.939079 2.103515 13 1 0 -1.558872 2.316468 1.041432 14 1 0 -3.720329 1.768226 2.075663 15 1 0 -4.996518 -0.123365 1.118274 16 1 0 -1.603085 0.920214 -0.957751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537198 0.000000 3 C 2.521061 1.536230 0.000000 4 C 2.985677 2.521046 1.537204 0.000000 5 C 2.500541 2.860649 2.526310 1.504171 0.000000 6 C 1.504162 2.526327 2.860606 2.500525 1.336553 7 H 3.488204 2.186624 1.104834 2.183225 3.471083 8 H 2.173855 1.106843 2.173784 2.753695 3.121520 9 H 2.183209 1.104838 2.186593 3.488179 3.920086 10 H 1.114497 2.182713 2.891936 3.566756 3.107658 11 H 1.105649 2.177692 3.475498 3.911751 3.313094 12 H 3.566583 2.891823 2.182747 1.114494 2.134460 13 H 3.911859 3.475500 2.177689 1.105642 2.156367 14 H 3.497279 3.942036 3.491903 2.200979 1.088528 15 H 2.200956 3.492018 3.941936 3.497293 2.119490 16 H 2.753672 2.173767 1.106847 2.173854 2.900126 6 7 8 9 10 6 C 0.000000 7 H 3.920079 0.000000 8 H 2.900283 2.541595 0.000000 9 H 3.471064 2.500050 1.770104 0.000000 10 H 2.134484 3.855860 3.084676 2.449397 0.000000 11 H 2.156323 4.332127 2.438806 2.575857 1.771308 12 H 3.107533 2.449555 2.683542 3.855787 4.352661 13 H 3.313164 2.575748 3.803027 4.332102 4.299863 14 H 2.119476 4.350463 4.113170 5.007530 4.041257 15 H 1.088545 5.007518 3.795676 4.350482 2.630372 16 H 3.121336 1.770102 3.088820 2.541540 2.683651 11 12 13 14 15 11 H 0.000000 12 H 4.299508 0.000000 13 H 4.908742 1.771289 0.000000 14 H 4.216187 2.630724 2.458069 0.000000 15 H 2.458235 4.041357 4.216172 2.474544 0.000000 16 H 3.803048 3.084725 2.438896 3.795188 4.112704 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488173 0.050028 -0.117880 2 6 0 -0.696528 -1.191357 0.323977 3 6 0 0.696320 -1.191430 -0.324078 4 6 0 1.488171 0.049748 0.118014 5 6 0 0.666967 1.307780 0.043791 6 6 0 -0.666717 1.307889 -0.043726 7 1 0 1.248207 -2.112588 -0.064178 8 1 0 -0.593113 -1.191349 1.425978 9 1 0 -1.248562 -2.112369 0.063856 10 1 0 -1.835848 -0.078899 -1.168881 11 1 0 -2.404278 0.149282 0.493152 12 1 0 1.835610 -0.079276 1.169078 13 1 0 2.404424 0.148808 -0.492816 14 1 0 1.235315 2.235691 0.073050 15 1 0 -1.234871 2.235915 -0.073745 16 1 0 0.592876 -1.191163 -1.426080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7065270 4.5490327 2.5530437 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4713035888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\pdt_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000010 -0.001432 -0.000216 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.606017026857E-02 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001331893 0.001933985 -0.001032628 2 6 0.000009909 0.000786096 -0.000275764 3 6 -0.000211206 -0.000706855 0.000389657 4 6 -0.000720746 -0.001145796 0.002201656 5 6 0.001868308 0.001346508 -0.001034333 6 6 0.000729654 -0.002340376 -0.000472933 7 1 -0.000478889 -0.000314155 0.000341777 8 1 0.000185006 -0.000256196 -0.000064879 9 1 -0.000267795 0.000602743 0.000079244 10 1 0.000572445 -0.000508955 0.001609002 11 1 -0.000306869 -0.000338459 0.000597039 12 1 -0.000746658 0.000577963 -0.001509101 13 1 -0.000392443 0.000611429 -0.000206799 14 1 0.000742080 -0.000154769 0.000353027 15 1 0.000094478 -0.000179586 -0.000794496 16 1 0.000254618 0.000086423 -0.000180470 ------------------------------------------------------------------- Cartesian Forces: Max 0.002340376 RMS 0.000880392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002197835 RMS 0.000503391 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -4.93D-04 DEPred=-4.95D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 2.6536D+00 7.2198D-01 Trust test= 9.96D-01 RLast= 2.41D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00477 0.00567 0.00653 0.00768 0.01198 Eigenvalues --- 0.03127 0.03146 0.04206 0.04386 0.05062 Eigenvalues --- 0.05408 0.05869 0.06119 0.07382 0.08061 Eigenvalues --- 0.08081 0.09365 0.09454 0.09487 0.10759 Eigenvalues --- 0.11808 0.12189 0.16000 0.18382 0.18515 Eigenvalues --- 0.21974 0.29179 0.29601 0.30299 0.30560 Eigenvalues --- 0.30837 0.31102 0.31383 0.31385 0.31389 Eigenvalues --- 0.31422 0.31450 0.31470 0.31471 0.32048 Eigenvalues --- 0.34500 0.68521 RFO step: Lambda=-2.03352992D-04 EMin= 4.76574160D-03 Quartic linear search produced a step of 0.06422. Iteration 1 RMS(Cart)= 0.01289089 RMS(Int)= 0.00010008 Iteration 2 RMS(Cart)= 0.00010262 RMS(Int)= 0.00003438 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90488 -0.00025 0.00009 0.00029 0.00037 2.90525 R2 2.84245 -0.00219 0.00018 -0.00746 -0.00727 2.83519 R3 2.10609 -0.00177 -0.00015 -0.00660 -0.00676 2.09934 R4 2.08937 0.00054 0.00033 0.00225 0.00258 2.09196 R5 2.90305 -0.00087 -0.00008 -0.00140 -0.00153 2.90152 R6 2.09163 0.00011 0.00040 0.00092 0.00132 2.09295 R7 2.08784 -0.00049 0.00013 -0.00183 -0.00170 2.08614 R8 2.90489 -0.00025 0.00009 0.00025 0.00034 2.90523 R9 2.08783 -0.00049 0.00013 -0.00183 -0.00171 2.08613 R10 2.09164 0.00011 0.00040 0.00093 0.00133 2.09296 R11 2.84247 -0.00220 0.00017 -0.00751 -0.00731 2.83516 R12 2.10609 -0.00177 -0.00015 -0.00660 -0.00675 2.09934 R13 2.08936 0.00054 0.00033 0.00225 0.00258 2.09194 R14 2.52572 0.00116 0.00108 0.00413 0.00525 2.53097 R15 2.05702 -0.00022 0.00026 -0.00059 -0.00033 2.05669 R16 2.05705 -0.00022 0.00026 -0.00061 -0.00035 2.05670 A1 1.96049 -0.00029 -0.00012 -0.00093 -0.00112 1.95937 A2 1.91591 0.00001 0.00078 0.00213 0.00295 1.91886 A3 1.91808 0.00026 -0.00066 -0.00032 -0.00102 1.91707 A4 1.88977 0.00012 0.00077 0.00333 0.00411 1.89389 A5 1.92856 -0.00011 -0.00080 -0.00532 -0.00612 1.92244 A6 1.84738 0.00003 0.00010 0.00136 0.00146 1.84884 A7 1.92379 0.00016 0.00073 0.00674 0.00742 1.93121 A8 1.91165 0.00001 -0.00053 -0.00077 -0.00132 1.91033 A9 1.92645 -0.00004 0.00004 -0.00179 -0.00171 1.92474 A10 1.91271 -0.00007 -0.00009 0.00047 0.00038 1.91309 A11 1.93228 -0.00012 -0.00007 -0.00415 -0.00421 1.92807 A12 1.85573 0.00006 -0.00012 -0.00078 -0.00091 1.85483 A13 1.92377 0.00016 0.00073 0.00670 0.00739 1.93115 A14 1.93232 -0.00012 -0.00007 -0.00423 -0.00428 1.92805 A15 1.91268 -0.00007 -0.00009 0.00056 0.00048 1.91316 A16 1.92647 -0.00004 0.00004 -0.00182 -0.00174 1.92473 A17 1.91164 0.00001 -0.00053 -0.00072 -0.00128 1.91036 A18 1.85573 0.00006 -0.00012 -0.00077 -0.00090 1.85483 A19 1.96046 -0.00029 -0.00012 -0.00096 -0.00115 1.95931 A20 1.91595 0.00000 0.00078 0.00207 0.00289 1.91884 A21 1.91808 0.00027 -0.00066 -0.00026 -0.00096 1.91712 A22 1.88974 0.00012 0.00077 0.00341 0.00419 1.89392 A23 1.92862 -0.00012 -0.00081 -0.00538 -0.00618 1.92244 A24 1.84736 0.00003 0.00010 0.00138 0.00149 1.84885 A25 2.15086 0.00018 0.00023 0.00301 0.00320 2.15406 A26 2.01150 -0.00072 0.00135 -0.00618 -0.00490 2.00659 A27 2.12081 0.00053 -0.00152 0.00304 0.00145 2.12226 A28 2.15090 0.00018 0.00022 0.00301 0.00320 2.15410 A29 2.01146 -0.00072 0.00136 -0.00615 -0.00486 2.00660 A30 2.12080 0.00053 -0.00152 0.00302 0.00144 2.12225 D1 -0.79852 0.00009 0.00153 0.01375 0.01528 -0.78324 D2 1.30724 0.00011 0.00154 0.01809 0.01961 1.32685 D3 -2.93847 0.00016 0.00110 0.01564 0.01673 -2.92174 D4 1.30502 0.00005 0.00295 0.01883 0.02179 1.32681 D5 -2.87240 0.00007 0.00296 0.02317 0.02612 -2.84628 D6 -0.83492 0.00012 0.00252 0.02072 0.02324 -0.81168 D7 -2.95319 0.00025 0.00315 0.02151 0.02469 -2.92850 D8 -0.84743 0.00027 0.00316 0.02585 0.02902 -0.81841 D9 1.19005 0.00032 0.00272 0.02341 0.02614 1.21619 D10 0.29172 0.00002 -0.00257 -0.00739 -0.00994 0.28178 D11 -2.85764 -0.00022 -0.00014 -0.02542 -0.02548 -2.88312 D12 -1.82684 0.00012 -0.00399 -0.01175 -0.01575 -1.84259 D13 1.30697 -0.00013 -0.00156 -0.02977 -0.03128 1.27569 D14 2.44052 0.00007 -0.00412 -0.01238 -0.01651 2.42401 D15 -0.70885 -0.00017 -0.00169 -0.03041 -0.03204 -0.74089 D16 1.06889 -0.00001 -0.00082 -0.01513 -0.01598 1.05291 D17 -3.07774 -0.00004 -0.00032 -0.01572 -0.01606 -3.09380 D18 -1.03619 -0.00008 -0.00056 -0.01882 -0.01940 -1.05559 D19 -1.03624 -0.00008 -0.00056 -0.01873 -0.01930 -1.05555 D20 1.10031 -0.00011 -0.00006 -0.01932 -0.01938 1.08093 D21 -3.14133 -0.00015 -0.00030 -0.02242 -0.02272 3.11914 D22 -3.07778 -0.00004 -0.00032 -0.01561 -0.01595 -3.09373 D23 -0.94122 -0.00007 0.00018 -0.01620 -0.01603 -0.95725 D24 1.10032 -0.00011 -0.00006 -0.01930 -0.01936 1.08096 D25 -0.79873 0.00008 0.00156 0.01344 0.01500 -0.78373 D26 1.30477 0.00005 0.00298 0.01854 0.02154 1.32631 D27 -2.95344 0.00025 0.00319 0.02126 0.02446 -2.92898 D28 -2.93873 0.00016 0.00113 0.01547 0.01658 -2.92214 D29 -0.83523 0.00013 0.00255 0.02057 0.02313 -0.81210 D30 1.18974 0.00032 0.00275 0.02328 0.02605 1.21579 D31 1.30698 0.00011 0.00157 0.01790 0.01945 1.32643 D32 -2.87270 0.00008 0.00299 0.02300 0.02599 -2.84671 D33 -0.84773 0.00027 0.00320 0.02571 0.02891 -0.81882 D34 0.29194 0.00003 -0.00260 -0.00706 -0.00964 0.28230 D35 -2.85671 -0.00023 -0.00011 -0.02748 -0.02750 -2.88421 D36 -1.82663 0.00013 -0.00402 -0.01136 -0.01540 -1.84203 D37 1.30791 -0.00014 -0.00153 -0.03178 -0.03326 1.27465 D38 2.44075 0.00008 -0.00415 -0.01204 -0.01619 2.42455 D39 -0.70790 -0.00018 -0.00166 -0.03245 -0.03405 -0.74195 D40 -0.03219 -0.00021 0.00308 0.00313 0.00622 -0.02597 D41 3.11765 0.00005 0.00042 0.02230 0.02278 3.14043 D42 3.11689 0.00007 0.00036 0.02483 0.02525 -3.14104 D43 -0.01645 0.00034 -0.00230 0.04399 0.04181 0.02536 Item Value Threshold Converged? Maximum Force 0.002198 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.037861 0.001800 NO RMS Displacement 0.012883 0.001200 NO Predicted change in Energy=-1.053896D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.334045 -1.009284 -0.015694 2 6 0 -1.797401 -1.001292 0.031664 3 6 0 -1.261713 0.436911 -0.014374 4 6 0 -1.778411 1.246528 1.186079 5 6 0 -3.243274 1.031364 1.428532 6 6 0 -3.936353 0.013351 0.902124 7 1 0 -0.157888 0.437419 -0.029609 8 1 0 -1.454431 -1.496158 0.961251 9 1 0 -1.385750 -1.593540 -0.804075 10 1 0 -3.682323 -0.803319 -1.050308 11 1 0 -3.712481 -2.018434 0.237061 12 1 0 -1.222944 0.959115 2.104229 13 1 0 -1.571760 2.322869 1.030341 14 1 0 -3.710516 1.756566 2.092066 15 1 0 -4.999076 -0.115009 1.098767 16 1 0 -1.585314 0.924292 -0.954802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537394 0.000000 3 C 2.527062 1.535419 0.000000 4 C 2.992147 2.527000 1.537382 0.000000 5 C 2.501653 2.858929 2.522288 1.500301 0.000000 6 C 1.500315 2.522363 2.858859 2.501613 1.339333 7 H 3.490146 2.182120 1.103930 2.181433 3.463893 8 H 2.173573 1.107544 2.173877 2.770891 3.131562 9 H 2.181457 1.103936 2.182142 3.490112 3.914722 10 H 1.110921 2.182381 2.910444 3.581645 3.115039 11 H 1.107015 2.178141 3.478248 3.911680 3.307722 12 H 3.581258 2.910106 2.182356 1.110922 2.131553 13 H 3.911915 3.478263 2.178163 1.107009 2.149535 14 H 3.497757 3.938406 3.489300 2.194079 1.088353 15 H 2.194100 3.489259 3.938475 3.497726 2.122676 16 H 2.771047 2.173930 1.107548 2.173590 2.905267 6 7 8 9 10 6 C 0.000000 7 H 3.914685 0.000000 8 H 2.905521 2.530128 0.000000 9 H 3.463927 2.496445 1.769343 0.000000 10 H 2.131542 3.873358 3.080568 2.441173 0.000000 11 H 2.149553 4.328679 2.428172 2.584216 1.770518 12 H 3.114821 2.441265 2.718151 3.873084 4.371020 13 H 3.307811 2.584076 3.821453 4.328734 4.307740 14 H 2.122678 4.343135 4.116901 5.001537 4.053186 15 H 1.088358 5.001551 3.806704 4.343153 2.612687 16 H 3.131353 1.769342 3.089817 2.530222 2.718678 11 12 13 14 15 11 H 0.000000 12 H 4.306960 0.000000 13 H 4.904987 1.770518 0.000000 14 H 4.206147 2.612296 2.454024 0.000000 15 H 2.453750 4.052637 4.206474 2.479884 0.000000 16 H 3.821651 3.080616 2.428373 3.806911 4.117167 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491639 0.052598 -0.115293 2 6 0 -0.698730 -1.191250 0.317970 3 6 0 0.698770 -1.191205 -0.318036 4 6 0 1.491597 0.052605 0.115444 5 6 0 0.668210 1.304748 0.044211 6 6 0 -0.668179 1.304738 -0.044553 7 1 0 1.247456 -2.109219 -0.044439 8 1 0 -0.604958 -1.203014 1.421474 9 1 0 -1.247410 -2.109259 0.044321 10 1 0 -1.853644 -0.073050 -1.158035 11 1 0 -2.398661 0.156848 0.510748 12 1 0 1.853125 -0.072993 1.158359 13 1 0 2.398898 0.156769 -0.510195 14 1 0 1.236354 2.231684 0.094335 15 1 0 -1.236408 2.231694 -0.093467 16 1 0 0.605072 -1.202866 -1.421552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7217542 4.5355108 2.5495177 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4699642571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\pdt_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000130 -0.000048 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615285047672E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274292 0.000459774 -0.000331455 2 6 0.000042602 0.000201559 0.000236127 3 6 -0.000268260 -0.000113746 -0.000112848 4 6 0.000102671 -0.000577573 0.000079315 5 6 -0.001832352 -0.002465067 -0.000384229 6 6 0.000963848 0.002744002 0.000967364 7 1 0.000177489 -0.000149071 0.000237697 8 1 0.000068793 0.000068852 -0.000194751 9 1 -0.000041630 0.000098599 -0.000314091 10 1 0.000244522 -0.000192921 0.000046148 11 1 -0.000014266 -0.000280726 0.000143013 12 1 0.000150553 0.000037931 -0.000268587 13 1 0.000040392 0.000275618 -0.000157699 14 1 -0.000132092 0.000207879 -0.000334237 15 1 0.000088254 -0.000161628 0.000305445 16 1 0.000135184 -0.000153481 0.000082786 ------------------------------------------------------------------- Cartesian Forces: Max 0.002744002 RMS 0.000660368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002737194 RMS 0.000338156 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -9.27D-05 DEPred=-1.05D-04 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 2.6536D+00 4.5381D-01 Trust test= 8.79D-01 RLast= 1.51D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00361 0.00568 0.00648 0.00816 0.01255 Eigenvalues --- 0.03099 0.03192 0.04222 0.04350 0.05049 Eigenvalues --- 0.05438 0.05858 0.06062 0.07465 0.08130 Eigenvalues --- 0.08146 0.09380 0.09452 0.09555 0.10800 Eigenvalues --- 0.11790 0.12223 0.15996 0.18591 0.18756 Eigenvalues --- 0.21976 0.28858 0.29188 0.30127 0.30635 Eigenvalues --- 0.30837 0.31047 0.31383 0.31385 0.31389 Eigenvalues --- 0.31432 0.31468 0.31471 0.31508 0.31954 Eigenvalues --- 0.38175 0.77937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.60871447D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90850 0.09150 Iteration 1 RMS(Cart)= 0.00776228 RMS(Int)= 0.00003927 Iteration 2 RMS(Cart)= 0.00004479 RMS(Int)= 0.00001138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90525 -0.00021 -0.00003 -0.00034 -0.00038 2.90487 R2 2.83519 0.00061 0.00067 -0.00059 0.00009 2.83527 R3 2.09934 -0.00016 0.00062 -0.00283 -0.00221 2.09712 R4 2.09196 0.00029 -0.00024 0.00195 0.00171 2.09367 R5 2.90152 -0.00075 0.00014 -0.00282 -0.00268 2.89884 R6 2.09295 -0.00017 -0.00012 0.00023 0.00010 2.09306 R7 2.08614 0.00017 0.00016 -0.00001 0.00015 2.08628 R8 2.90523 -0.00021 -0.00003 -0.00030 -0.00034 2.90489 R9 2.08613 0.00017 0.00016 0.00000 0.00016 2.08628 R10 2.09296 -0.00018 -0.00012 0.00021 0.00009 2.09306 R11 2.83516 0.00062 0.00067 -0.00054 0.00014 2.83530 R12 2.09934 -0.00016 0.00062 -0.00283 -0.00221 2.09713 R13 2.09194 0.00030 -0.00024 0.00196 0.00173 2.09367 R14 2.53097 -0.00274 -0.00048 -0.00342 -0.00389 2.52708 R15 2.05669 -0.00001 0.00003 0.00055 0.00059 2.05727 R16 2.05670 -0.00001 0.00003 0.00054 0.00057 2.05727 A1 1.95937 0.00020 0.00010 0.00166 0.00175 1.96113 A2 1.91886 -0.00019 -0.00027 0.00058 0.00029 1.91915 A3 1.91707 -0.00014 0.00009 -0.00310 -0.00300 1.91407 A4 1.89389 0.00014 -0.00038 0.00412 0.00374 1.89763 A5 1.92244 -0.00006 0.00056 -0.00372 -0.00316 1.91928 A6 1.84884 0.00006 -0.00013 0.00049 0.00035 1.84920 A7 1.93121 -0.00022 -0.00068 0.00430 0.00360 1.93481 A8 1.91033 0.00003 0.00012 -0.00021 -0.00009 1.91024 A9 1.92474 0.00014 0.00016 -0.00134 -0.00118 1.92357 A10 1.91309 0.00004 -0.00004 -0.00035 -0.00038 1.91271 A11 1.92807 -0.00001 0.00038 -0.00301 -0.00261 1.92546 A12 1.85483 0.00002 0.00008 0.00045 0.00053 1.85536 A13 1.93115 -0.00021 -0.00068 0.00445 0.00375 1.93490 A14 1.92805 -0.00001 0.00039 -0.00293 -0.00253 1.92551 A15 1.91316 0.00003 -0.00004 -0.00051 -0.00055 1.91261 A16 1.92473 0.00014 0.00016 -0.00130 -0.00113 1.92360 A17 1.91036 0.00003 0.00012 -0.00031 -0.00018 1.91018 A18 1.85483 0.00002 0.00008 0.00042 0.00050 1.85533 A19 1.95931 0.00020 0.00011 0.00179 0.00189 1.96120 A20 1.91884 -0.00018 -0.00026 0.00062 0.00034 1.91918 A21 1.91712 -0.00015 0.00009 -0.00320 -0.00311 1.91401 A22 1.89392 0.00013 -0.00038 0.00402 0.00363 1.89755 A23 1.92244 -0.00005 0.00057 -0.00369 -0.00312 1.91932 A24 1.84885 0.00006 -0.00014 0.00047 0.00034 1.84918 A25 2.15406 0.00001 -0.00029 0.00105 0.00073 2.15479 A26 2.00659 0.00005 0.00045 -0.00129 -0.00089 2.00570 A27 2.12226 -0.00005 -0.00013 0.00060 0.00042 2.12267 A28 2.15410 0.00001 -0.00029 0.00097 0.00067 2.15477 A29 2.00660 0.00004 0.00044 -0.00131 -0.00089 2.00571 A30 2.12225 -0.00005 -0.00013 0.00059 0.00042 2.12267 D1 -0.78324 -0.00005 -0.00140 0.01055 0.00916 -0.77409 D2 1.32685 -0.00011 -0.00179 0.01271 0.01092 1.33777 D3 -2.92174 0.00001 -0.00153 0.01235 0.01083 -2.91091 D4 1.32681 0.00013 -0.00199 0.01729 0.01530 1.34211 D5 -2.84628 0.00006 -0.00239 0.01946 0.01707 -2.82921 D6 -0.81168 0.00019 -0.00213 0.01910 0.01697 -0.79471 D7 -2.92850 0.00000 -0.00226 0.01642 0.01416 -2.91435 D8 -0.81841 -0.00006 -0.00265 0.01858 0.01592 -0.80249 D9 1.21619 0.00006 -0.00239 0.01822 0.01583 1.23202 D10 0.28178 -0.00001 0.00091 -0.00694 -0.00603 0.27576 D11 -2.88312 0.00012 0.00233 0.00498 0.00730 -2.87582 D12 -1.84259 0.00001 0.00144 -0.01157 -0.01013 -1.85272 D13 1.27569 0.00014 0.00286 0.00034 0.00319 1.27888 D14 2.42401 -0.00010 0.00151 -0.01245 -0.01094 2.41307 D15 -0.74089 0.00003 0.00293 -0.00054 0.00239 -0.73850 D16 1.05291 -0.00020 0.00146 -0.01344 -0.01198 1.04093 D17 -3.09380 -0.00017 0.00147 -0.01406 -0.01259 -3.10639 D18 -1.05559 -0.00013 0.00177 -0.01558 -0.01380 -1.06939 D19 -1.05555 -0.00013 0.00177 -0.01570 -0.01393 -1.06947 D20 1.08093 -0.00010 0.00177 -0.01632 -0.01454 1.06639 D21 3.11914 -0.00006 0.00208 -0.01783 -0.01575 3.10339 D22 -3.09373 -0.00018 0.00146 -0.01427 -0.01281 -3.10654 D23 -0.95725 -0.00014 0.00147 -0.01489 -0.01342 -0.97067 D24 1.08096 -0.00010 0.00177 -0.01640 -0.01463 1.06633 D25 -0.78373 -0.00004 -0.00137 0.01157 0.01020 -0.77353 D26 1.32631 0.00013 -0.00197 0.01831 0.01633 1.34264 D27 -2.92898 0.00001 -0.00224 0.01737 0.01513 -2.91385 D28 -2.92214 0.00002 -0.00152 0.01315 0.01164 -2.91050 D29 -0.81210 0.00019 -0.00212 0.01988 0.01777 -0.79433 D30 1.21579 0.00006 -0.00238 0.01895 0.01657 1.23236 D31 1.32643 -0.00011 -0.00178 0.01358 0.01180 1.33823 D32 -2.84671 0.00006 -0.00238 0.02031 0.01793 -2.82878 D33 -0.81882 -0.00006 -0.00265 0.01938 0.01673 -0.80209 D34 0.28230 -0.00002 0.00088 -0.00804 -0.00716 0.27515 D35 -2.88421 0.00015 0.00252 0.00828 0.01079 -2.87342 D36 -1.84203 -0.00001 0.00141 -0.01274 -0.01134 -1.85337 D37 1.27465 0.00016 0.00304 0.00357 0.00660 1.28125 D38 2.42455 -0.00012 0.00148 -0.01357 -0.01208 2.41247 D39 -0.74195 0.00005 0.00312 0.00275 0.00586 -0.73610 D40 -0.02597 0.00007 -0.00057 0.00542 0.00485 -0.02112 D41 3.14043 -0.00008 -0.00208 -0.00723 -0.00932 3.13111 D42 -3.14104 -0.00012 -0.00231 -0.01192 -0.01424 3.12790 D43 0.02536 -0.00026 -0.00383 -0.02457 -0.02841 -0.00306 Item Value Threshold Converged? Maximum Force 0.002737 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.026664 0.001800 NO RMS Displacement 0.007760 0.001200 NO Predicted change in Energy=-2.959867D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.335496 -1.007981 -0.015811 2 6 0 -1.798900 -1.000215 0.026329 3 6 0 -1.258806 0.435108 -0.009706 4 6 0 -1.779463 1.246147 1.187844 5 6 0 -3.244061 1.029308 1.430869 6 6 0 -3.936942 0.015041 0.902214 7 1 0 -0.154822 0.429359 -0.015499 8 1 0 -1.452744 -1.504179 0.949893 9 1 0 -1.391236 -1.584539 -0.817010 10 1 0 -3.687112 -0.809605 -1.049522 11 1 0 -3.710581 -2.017340 0.244944 12 1 0 -1.221053 0.967640 2.105537 13 1 0 -1.578475 2.323338 1.024277 14 1 0 -3.714082 1.762420 2.084178 15 1 0 -4.997798 -0.119260 1.106496 16 1 0 -1.572110 0.926138 -0.951780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537193 0.000000 3 C 2.528870 1.533998 0.000000 4 C 2.991841 2.528960 1.537204 0.000000 5 C 2.500358 2.860102 2.523800 1.500376 0.000000 6 C 1.500361 2.523716 2.860152 2.500385 1.337273 7 H 3.490363 2.179088 1.104014 2.180513 3.463426 8 H 2.173373 1.107599 2.172389 2.779867 3.139859 9 H 2.180478 1.104013 2.179048 3.490407 3.913837 10 H 1.109750 2.181543 2.920137 3.587624 3.119333 11 H 1.107921 2.176433 3.477147 3.907509 3.302443 12 H 3.588044 2.920525 2.181575 1.109751 2.133434 13 H 3.907248 3.477139 2.176402 1.107922 2.148023 14 H 3.496913 3.941423 3.489196 2.193788 1.088662 15 H 2.193774 3.489382 3.941230 3.496946 2.121325 16 H 2.779637 2.172317 1.107598 2.173336 2.912572 6 7 8 9 10 6 C 0.000000 7 H 3.913859 0.000000 8 H 2.912309 2.520943 0.000000 9 H 3.463381 2.495380 1.769798 0.000000 10 H 2.133478 3.883466 3.077742 2.434263 0.000000 11 H 2.147980 4.324071 2.420355 2.587359 1.770541 12 H 3.119533 2.434212 2.738446 3.883794 4.381146 13 H 3.302348 2.587486 3.830304 4.323991 4.308402 14 H 2.121329 4.342123 4.131698 5.001464 4.054148 15 H 1.088661 5.001427 3.809191 4.342143 2.615891 16 H 3.140035 1.769779 3.088211 2.520789 2.737808 11 12 13 14 15 11 H 0.000000 12 H 4.309253 0.000000 13 H 4.898441 1.770534 0.000000 14 H 4.203496 2.616739 2.449253 0.000000 15 H 2.449879 4.055026 4.202953 2.478811 0.000000 16 H 3.830048 3.077685 2.420126 3.808471 4.130943 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491450 0.053997 -0.115233 2 6 0 -0.700301 -1.192363 0.313290 3 6 0 0.699903 -1.192572 -0.313273 4 6 0 1.491511 0.053558 0.115108 5 6 0 0.667253 1.305330 0.045874 6 6 0 -0.666908 1.305524 -0.045299 7 1 0 1.247024 -2.108402 -0.029086 8 1 0 -0.613145 -1.212319 1.417274 9 1 0 -1.247680 -2.108006 0.029003 10 1 0 -1.861894 -0.071028 -1.153830 11 1 0 -2.393607 0.159368 0.519195 12 1 0 1.862438 -0.071705 1.153505 13 1 0 2.393390 0.158796 -0.519740 14 1 0 1.237011 2.232285 0.082152 15 1 0 -1.236224 2.232650 -0.084024 16 1 0 0.612635 -1.212481 -1.417247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7191553 4.5382896 2.5469970 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4650323600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\pdt_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000035 0.000078 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.617535486597E-02 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000278127 -0.000284775 0.000345825 2 6 -0.000004528 -0.000342190 0.000376893 3 6 -0.000115646 0.000391153 -0.000312043 4 6 0.000005488 0.000121479 -0.000419787 5 6 -0.000754910 0.000169978 -0.000411841 6 6 -0.000100310 0.000269053 0.000705788 7 1 0.000294293 0.000019780 0.000145068 8 1 0.000022528 0.000050464 -0.000159099 9 1 -0.000010413 -0.000134580 -0.000300509 10 1 0.000003978 0.000116022 -0.000221670 11 1 -0.000026158 -0.000104413 -0.000103805 12 1 0.000122061 -0.000161033 0.000154489 13 1 0.000115604 0.000063390 0.000051631 14 1 0.000073678 -0.000220721 0.000231856 15 1 -0.000009657 0.000141200 -0.000166652 16 1 0.000105865 -0.000094807 0.000083856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754910 RMS 0.000247426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000490980 RMS 0.000126697 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.25D-05 DEPred=-2.96D-05 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 8.80D-02 DXNew= 2.6536D+00 2.6387D-01 Trust test= 7.60D-01 RLast= 8.80D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00297 0.00571 0.00646 0.00806 0.01755 Eigenvalues --- 0.03091 0.03328 0.04218 0.04357 0.05044 Eigenvalues --- 0.05418 0.05852 0.06027 0.07503 0.08162 Eigenvalues --- 0.08190 0.09395 0.09475 0.09521 0.10622 Eigenvalues --- 0.11766 0.12243 0.16000 0.18653 0.18794 Eigenvalues --- 0.21976 0.29186 0.29260 0.30056 0.30602 Eigenvalues --- 0.30837 0.31028 0.31383 0.31385 0.31389 Eigenvalues --- 0.31437 0.31469 0.31471 0.31520 0.32591 Eigenvalues --- 0.39690 0.74060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.65454417D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81419 0.20637 -0.02056 Iteration 1 RMS(Cart)= 0.00233797 RMS(Int)= 0.00000598 Iteration 2 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90487 0.00005 0.00008 0.00029 0.00037 2.90524 R2 2.83527 0.00049 -0.00017 0.00127 0.00110 2.83638 R3 2.09712 0.00023 0.00027 -0.00010 0.00017 2.09730 R4 2.09367 0.00008 -0.00026 0.00068 0.00042 2.09409 R5 2.89884 0.00035 0.00047 0.00037 0.00083 2.89967 R6 2.09306 -0.00015 0.00001 -0.00041 -0.00040 2.09266 R7 2.08628 0.00030 -0.00006 0.00081 0.00075 2.08703 R8 2.90489 0.00005 0.00007 0.00025 0.00032 2.90521 R9 2.08628 0.00029 -0.00006 0.00080 0.00074 2.08702 R10 2.09306 -0.00014 0.00001 -0.00040 -0.00039 2.09267 R11 2.83530 0.00049 -0.00018 0.00123 0.00105 2.83635 R12 2.09713 0.00023 0.00027 -0.00009 0.00018 2.09730 R13 2.09367 0.00007 -0.00027 0.00068 0.00041 2.09408 R14 2.52708 -0.00028 0.00083 -0.00116 -0.00032 2.52676 R15 2.05727 -0.00004 -0.00012 0.00002 -0.00010 2.05717 R16 2.05727 -0.00004 -0.00011 0.00002 -0.00010 2.05717 A1 1.96113 0.00017 -0.00035 0.00217 0.00182 1.96295 A2 1.91915 -0.00011 0.00001 -0.00185 -0.00184 1.91731 A3 1.91407 -0.00005 0.00054 -0.00025 0.00029 1.91435 A4 1.89763 -0.00005 -0.00061 -0.00039 -0.00100 1.89663 A5 1.91928 0.00000 0.00046 0.00038 0.00084 1.92012 A6 1.84920 0.00002 -0.00004 -0.00022 -0.00025 1.84894 A7 1.93481 -0.00008 -0.00052 0.00093 0.00042 1.93523 A8 1.91024 -0.00001 -0.00001 0.00082 0.00081 1.91106 A9 1.92357 0.00003 0.00018 -0.00136 -0.00118 1.92239 A10 1.91271 0.00005 0.00008 0.00015 0.00023 1.91294 A11 1.92546 0.00001 0.00040 -0.00093 -0.00053 1.92493 A12 1.85536 0.00000 -0.00012 0.00037 0.00025 1.85561 A13 1.93490 -0.00010 -0.00055 0.00073 0.00019 1.93509 A14 1.92551 0.00001 0.00038 -0.00104 -0.00066 1.92485 A15 1.91261 0.00006 0.00011 0.00036 0.00047 1.91308 A16 1.92360 0.00003 0.00017 -0.00142 -0.00124 1.92236 A17 1.91018 0.00000 0.00001 0.00096 0.00096 1.91114 A18 1.85533 0.00000 -0.00011 0.00041 0.00030 1.85563 A19 1.96120 0.00017 -0.00038 0.00201 0.00164 1.96284 A20 1.91918 -0.00013 0.00000 -0.00192 -0.00193 1.91725 A21 1.91401 -0.00004 0.00056 -0.00012 0.00044 1.91445 A22 1.89755 -0.00003 -0.00059 -0.00023 -0.00082 1.89674 A23 1.91932 -0.00001 0.00045 0.00031 0.00076 1.92008 A24 1.84918 0.00002 -0.00003 -0.00019 -0.00022 1.84896 A25 2.15479 -0.00008 -0.00007 -0.00057 -0.00064 2.15415 A26 2.00570 0.00006 0.00006 0.00039 0.00045 2.00615 A27 2.12267 0.00002 -0.00005 0.00013 0.00008 2.12275 A28 2.15477 -0.00008 -0.00006 -0.00052 -0.00057 2.15419 A29 2.00571 0.00006 0.00007 0.00039 0.00046 2.00616 A30 2.12267 0.00002 -0.00005 0.00013 0.00008 2.12275 D1 -0.77409 0.00000 -0.00139 0.00370 0.00232 -0.77177 D2 1.33777 0.00001 -0.00163 0.00503 0.00341 1.34118 D3 -2.91091 0.00002 -0.00167 0.00518 0.00351 -2.90740 D4 1.34211 -0.00002 -0.00239 0.00336 0.00097 1.34308 D5 -2.82921 -0.00001 -0.00263 0.00469 0.00206 -2.82715 D6 -0.79471 0.00000 -0.00268 0.00484 0.00216 -0.79255 D7 -2.91435 -0.00008 -0.00212 0.00189 -0.00023 -2.91458 D8 -0.80249 -0.00008 -0.00236 0.00322 0.00086 -0.80163 D9 1.23202 -0.00007 -0.00240 0.00337 0.00096 1.23298 D10 0.27576 0.00001 0.00092 -0.00051 0.00040 0.27616 D11 -2.87582 -0.00005 -0.00188 -0.00108 -0.00296 -2.87878 D12 -1.85272 0.00007 0.00156 0.00068 0.00224 -1.85048 D13 1.27888 0.00001 -0.00124 0.00011 -0.00113 1.27776 D14 2.41307 0.00007 0.00169 0.00095 0.00264 2.41572 D15 -0.73850 0.00001 -0.00110 0.00038 -0.00072 -0.73923 D16 1.04093 -0.00010 0.00190 -0.00577 -0.00387 1.03705 D17 -3.10639 -0.00012 0.00201 -0.00778 -0.00577 -3.11217 D18 -1.06939 -0.00007 0.00217 -0.00767 -0.00551 -1.07490 D19 -1.06947 -0.00007 0.00219 -0.00750 -0.00531 -1.07478 D20 1.06639 -0.00009 0.00230 -0.00951 -0.00721 1.05918 D21 3.10339 -0.00005 0.00246 -0.00940 -0.00694 3.09645 D22 -3.10654 -0.00011 0.00205 -0.00750 -0.00545 -3.11198 D23 -0.97067 -0.00013 0.00216 -0.00951 -0.00735 -0.97802 D24 1.06633 -0.00009 0.00232 -0.00940 -0.00708 1.05925 D25 -0.77353 -0.00002 -0.00159 0.00251 0.00092 -0.77260 D26 1.34264 -0.00003 -0.00259 0.00222 -0.00037 1.34228 D27 -2.91385 -0.00009 -0.00231 0.00082 -0.00149 -2.91534 D28 -2.91050 0.00001 -0.00182 0.00430 0.00248 -2.90802 D29 -0.79433 0.00000 -0.00283 0.00402 0.00119 -0.79314 D30 1.23236 -0.00006 -0.00254 0.00261 0.00007 1.23243 D31 1.33823 0.00000 -0.00179 0.00406 0.00226 1.34050 D32 -2.82878 -0.00001 -0.00280 0.00377 0.00097 -2.82781 D33 -0.80209 -0.00008 -0.00251 0.00237 -0.00015 -0.80224 D34 0.27515 0.00004 0.00113 0.00079 0.00192 0.27707 D35 -2.87342 -0.00010 -0.00257 -0.00589 -0.00845 -2.88187 D36 -1.85337 0.00010 0.00179 0.00207 0.00386 -1.84951 D37 1.28125 -0.00003 -0.00191 -0.00461 -0.00652 1.27473 D38 2.41247 0.00010 0.00191 0.00225 0.00417 2.41664 D39 -0.73610 -0.00003 -0.00179 -0.00443 -0.00621 -0.74231 D40 -0.02112 0.00003 -0.00077 -0.00167 -0.00244 -0.02356 D41 3.13111 0.00010 0.00220 -0.00106 0.00114 3.13225 D42 3.12790 0.00018 0.00316 0.00544 0.00861 3.13651 D43 -0.00306 0.00024 0.00614 0.00605 0.01219 0.00913 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.008492 0.001800 NO RMS Displacement 0.002337 0.001200 NO Predicted change in Energy=-7.808317D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.335397 -1.008468 -0.013833 2 6 0 -1.798539 -1.000476 0.025779 3 6 0 -1.257991 0.435154 -0.009976 4 6 0 -1.780809 1.247252 1.186131 5 6 0 -3.246116 1.031455 1.429248 6 6 0 -3.938182 0.015489 0.903227 7 1 0 -0.153606 0.428546 -0.011590 8 1 0 -1.449967 -1.505876 0.947395 9 1 0 -1.393223 -1.583499 -0.820105 10 1 0 -3.686836 -0.810151 -1.047713 11 1 0 -3.710249 -2.018263 0.246512 12 1 0 -1.223298 0.967546 2.104120 13 1 0 -1.578014 2.324439 1.023302 14 1 0 -3.714478 1.760675 2.087995 15 1 0 -4.999357 -0.117952 1.106135 16 1 0 -1.567616 0.925510 -0.953375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537389 0.000000 3 C 2.529758 1.534439 0.000000 4 C 2.990807 2.529627 1.537373 0.000000 5 C 2.500348 2.862507 2.525783 1.500932 0.000000 6 C 1.500945 2.525900 2.862426 2.500306 1.337102 7 H 3.491247 2.179289 1.104406 2.180047 3.464553 8 H 2.173987 1.107388 2.172789 2.783193 3.145852 9 H 2.180086 1.104408 2.179348 3.491183 3.915455 10 H 1.109841 2.180430 2.920098 3.585513 3.117865 11 H 1.108143 2.176982 3.478306 3.907583 3.303795 12 H 3.584874 2.919506 2.180378 1.109846 2.133385 13 H 3.907981 3.478324 2.177034 1.108139 2.149224 14 H 3.497075 3.943033 3.491821 2.194547 1.088610 15 H 2.194564 3.491597 3.943279 3.497032 2.121177 16 H 2.783533 2.172899 1.107392 2.174041 2.916415 6 7 8 9 10 6 C 0.000000 7 H 3.915420 0.000000 8 H 2.916799 2.518371 0.000000 9 H 3.464600 2.497733 1.770114 0.000000 10 H 2.133313 3.884795 3.077024 2.431159 0.000000 11 H 2.149273 4.324719 2.421292 2.587528 1.770622 12 H 3.117555 2.431253 2.739929 3.884302 4.377589 13 H 3.303946 2.587344 3.833206 4.324844 4.308351 14 H 2.121177 4.343113 4.135134 5.002876 4.054944 15 H 1.088610 5.002926 3.814407 4.343090 2.615514 16 H 3.145583 1.770129 3.088431 2.518591 2.740896 11 12 13 14 15 11 H 0.000000 12 H 4.307051 0.000000 13 H 4.899887 1.770636 0.000000 14 H 4.203742 2.614439 2.452729 0.000000 15 H 2.451924 4.053752 4.204488 2.478750 0.000000 16 H 3.833589 3.077109 2.421644 3.815291 4.136090 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491054 0.053801 -0.114455 2 6 0 -0.700419 -1.193679 0.312460 3 6 0 0.700979 -1.193373 -0.312511 4 6 0 1.490965 0.054409 0.114662 5 6 0 0.666818 1.306855 0.044244 6 6 0 -0.667300 1.306576 -0.045026 7 1 0 1.249090 -2.107736 -0.024020 8 1 0 -0.614954 -1.217214 1.416294 9 1 0 -1.248181 -2.108282 0.024057 10 1 0 -1.860425 -0.071368 -1.153514 11 1 0 -2.394253 0.158171 0.519042 12 1 0 1.859594 -0.070462 1.154026 13 1 0 2.394594 0.158974 -0.518183 14 1 0 1.235778 2.233908 0.088180 15 1 0 -1.236862 2.233405 -0.085758 16 1 0 0.615683 -1.216930 -1.416362 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7125512 4.5396699 2.5449090 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4408643382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\pdt_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000221 -0.000181 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618348631323E-02 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147935 -0.000055452 0.000287103 2 6 -0.000101230 -0.000093132 0.000261370 3 6 -0.000177711 0.000200035 -0.000104603 4 6 -0.000161119 0.000128249 -0.000390343 5 6 -0.000042813 -0.000161085 0.000071383 6 6 0.000080319 0.000009340 0.000157421 7 1 0.000129459 0.000018522 0.000067799 8 1 -0.000009934 0.000064841 -0.000110334 9 1 -0.000019841 -0.000055187 -0.000132999 10 1 -0.000076791 0.000086271 -0.000224123 11 1 0.000033153 0.000099828 -0.000031956 12 1 0.000078744 -0.000091886 0.000215738 13 1 -0.000003563 -0.000103447 0.000016907 14 1 0.000046194 0.000037488 -0.000092022 15 1 0.000035617 0.000002107 -0.000088835 16 1 0.000041582 -0.000086492 0.000097494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390343 RMS 0.000127734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248515 RMS 0.000061471 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -8.13D-06 DEPred=-7.81D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-02 DXNew= 2.6536D+00 8.8399D-02 Trust test= 1.04D+00 RLast= 2.95D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00294 0.00622 0.00693 0.00732 0.01705 Eigenvalues --- 0.03113 0.03203 0.04208 0.04366 0.05042 Eigenvalues --- 0.05393 0.05853 0.06011 0.07582 0.08164 Eigenvalues --- 0.08193 0.09408 0.09500 0.09602 0.10913 Eigenvalues --- 0.11766 0.12249 0.15998 0.18419 0.18669 Eigenvalues --- 0.21977 0.29187 0.29768 0.29923 0.30817 Eigenvalues --- 0.30838 0.30954 0.31383 0.31385 0.31389 Eigenvalues --- 0.31446 0.31469 0.31471 0.31753 0.32874 Eigenvalues --- 0.40712 0.74626 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-8.33787495D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07653 -0.06168 -0.02752 0.01267 Iteration 1 RMS(Cart)= 0.00181931 RMS(Int)= 0.00000448 Iteration 2 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90524 -0.00013 0.00002 -0.00030 -0.00028 2.90496 R2 2.83638 -0.00008 0.00018 -0.00023 -0.00005 2.83633 R3 2.09730 0.00025 0.00007 0.00070 0.00077 2.09806 R4 2.09409 -0.00011 0.00002 -0.00023 -0.00021 2.09388 R5 2.89967 0.00004 0.00004 0.00041 0.00045 2.90012 R6 2.09266 -0.00012 -0.00005 -0.00052 -0.00056 2.09210 R7 2.08703 0.00012 0.00008 0.00052 0.00060 2.08763 R8 2.90521 -0.00013 0.00002 -0.00020 -0.00019 2.90503 R9 2.08702 0.00013 0.00008 0.00053 0.00062 2.08764 R10 2.09267 -0.00013 -0.00005 -0.00054 -0.00059 2.09208 R11 2.83635 -0.00008 0.00018 -0.00014 0.00004 2.83639 R12 2.09730 0.00024 0.00007 0.00068 0.00075 2.09805 R13 2.09408 -0.00010 0.00002 -0.00022 -0.00019 2.09389 R14 2.52676 -0.00015 -0.00015 -0.00023 -0.00038 2.52638 R15 2.05717 -0.00005 0.00001 -0.00019 -0.00019 2.05699 R16 2.05717 -0.00005 0.00001 -0.00020 -0.00019 2.05698 A1 1.96295 0.00005 0.00018 0.00072 0.00090 1.96385 A2 1.91731 -0.00001 -0.00017 -0.00069 -0.00086 1.91645 A3 1.91435 -0.00001 -0.00001 0.00026 0.00025 1.91460 A4 1.89663 -0.00002 -0.00007 -0.00060 -0.00067 1.89596 A5 1.92012 -0.00002 0.00010 0.00018 0.00027 1.92039 A6 1.84894 0.00001 -0.00003 0.00008 0.00005 1.84899 A7 1.93523 -0.00005 -0.00001 -0.00007 -0.00008 1.93515 A8 1.91106 0.00002 0.00008 0.00077 0.00085 1.91191 A9 1.92239 0.00000 -0.00009 -0.00101 -0.00110 1.92129 A10 1.91294 0.00002 0.00001 0.00035 0.00036 1.91330 A11 1.92493 0.00002 -0.00003 -0.00035 -0.00038 1.92456 A12 1.85561 0.00001 0.00004 0.00033 0.00037 1.85598 A13 1.93509 -0.00003 -0.00002 0.00037 0.00034 1.93544 A14 1.92485 0.00002 -0.00003 -0.00010 -0.00013 1.92472 A15 1.91308 0.00000 0.00002 -0.00011 -0.00009 1.91299 A16 1.92236 -0.00001 -0.00009 -0.00090 -0.00099 1.92137 A17 1.91114 0.00001 0.00009 0.00049 0.00057 1.91172 A18 1.85563 0.00001 0.00004 0.00026 0.00030 1.85593 A19 1.96284 0.00004 0.00017 0.00107 0.00124 1.96407 A20 1.91725 0.00001 -0.00018 -0.00052 -0.00070 1.91656 A21 1.91445 -0.00003 0.00000 -0.00003 -0.00003 1.91441 A22 1.89674 -0.00005 -0.00006 -0.00095 -0.00101 1.89573 A23 1.92008 0.00000 0.00009 0.00033 0.00042 1.92050 A24 1.84896 0.00001 -0.00003 0.00002 -0.00001 1.84895 A25 2.15415 -0.00001 -0.00008 -0.00022 -0.00030 2.15385 A26 2.00615 -0.00004 0.00008 -0.00041 -0.00033 2.00582 A27 2.12275 0.00006 -0.00001 0.00070 0.00069 2.12344 A28 2.15419 -0.00001 -0.00007 -0.00036 -0.00044 2.15375 A29 2.00616 -0.00005 0.00008 -0.00043 -0.00036 2.00580 A30 2.12275 0.00005 -0.00001 0.00069 0.00067 2.12342 D1 -0.77177 -0.00002 0.00012 -0.00058 -0.00046 -0.77224 D2 1.34118 -0.00002 0.00017 0.00032 0.00050 1.34167 D3 -2.90740 0.00000 0.00022 0.00060 0.00081 -2.90659 D4 1.34308 -0.00002 0.00003 -0.00134 -0.00132 1.34177 D5 -2.82715 -0.00002 0.00008 -0.00044 -0.00036 -2.82751 D6 -0.79255 -0.00001 0.00012 -0.00016 -0.00004 -0.79259 D7 -2.91458 -0.00001 -0.00012 -0.00149 -0.00161 -2.91619 D8 -0.80163 -0.00001 -0.00007 -0.00059 -0.00065 -0.80228 D9 1.23298 0.00000 -0.00002 -0.00031 -0.00034 1.23264 D10 0.27616 0.00003 0.00007 0.00282 0.00289 0.27905 D11 -2.87878 -0.00001 0.00020 -0.00574 -0.00553 -2.88431 D12 -1.85048 0.00003 0.00022 0.00363 0.00385 -1.84663 D13 1.27776 -0.00002 0.00036 -0.00492 -0.00456 1.27319 D14 2.41572 0.00003 0.00025 0.00378 0.00403 2.41975 D15 -0.73923 -0.00001 0.00039 -0.00478 -0.00439 -0.74362 D16 1.03705 -0.00002 -0.00027 -0.00221 -0.00248 1.03458 D17 -3.11217 -0.00003 -0.00043 -0.00316 -0.00359 -3.11575 D18 -1.07490 -0.00001 -0.00038 -0.00297 -0.00336 -1.07826 D19 -1.07478 -0.00002 -0.00037 -0.00336 -0.00373 -1.07851 D20 1.05918 -0.00003 -0.00052 -0.00432 -0.00484 1.05434 D21 3.09645 -0.00001 -0.00048 -0.00413 -0.00461 3.09184 D22 -3.11198 -0.00005 -0.00040 -0.00377 -0.00418 -3.11616 D23 -0.97802 -0.00006 -0.00056 -0.00473 -0.00529 -0.98330 D24 1.05925 -0.00004 -0.00051 -0.00454 -0.00505 1.05419 D25 -0.77260 0.00001 0.00003 0.00210 0.00213 -0.77048 D26 1.34228 -0.00001 -0.00006 0.00125 0.00119 1.34346 D27 -2.91534 0.00000 -0.00020 0.00096 0.00076 -2.91458 D28 -2.90802 0.00000 0.00015 0.00259 0.00274 -2.90528 D29 -0.79314 -0.00002 0.00006 0.00174 0.00180 -0.79134 D30 1.23243 -0.00001 -0.00008 0.00145 0.00137 1.23379 D31 1.34050 -0.00001 0.00010 0.00251 0.00261 1.34311 D32 -2.82781 -0.00003 0.00001 0.00166 0.00167 -2.82614 D33 -0.80224 -0.00002 -0.00013 0.00137 0.00124 -0.80100 D34 0.27707 -0.00001 0.00016 -0.00010 0.00006 0.27713 D35 -2.88187 0.00005 -0.00014 0.00452 0.00438 -2.87750 D36 -1.84951 -0.00002 0.00032 0.00052 0.00084 -1.84867 D37 1.27473 0.00003 0.00002 0.00513 0.00515 1.27989 D38 2.41664 -0.00001 0.00034 0.00084 0.00119 2.41782 D39 -0.74231 0.00004 0.00004 0.00546 0.00550 -0.73681 D40 -0.02356 0.00001 -0.00019 -0.00236 -0.00255 -0.02611 D41 3.13225 0.00006 -0.00034 0.00676 0.00642 3.13867 D42 3.13651 -0.00004 0.00013 -0.00727 -0.00714 3.12937 D43 0.00913 0.00001 -0.00002 0.00186 0.00184 0.01097 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.006166 0.001800 NO RMS Displacement 0.001819 0.001200 NO Predicted change in Energy=-2.049570D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.335119 -1.008683 -0.012254 2 6 0 -1.798364 -1.000908 0.025514 3 6 0 -1.257712 0.434954 -0.009668 4 6 0 -1.781573 1.247433 1.185598 5 6 0 -3.246485 1.030877 1.430531 6 6 0 -3.937914 0.013718 0.906490 7 1 0 -0.153001 0.428240 -0.008898 8 1 0 -1.447928 -1.507723 0.945288 9 1 0 -1.395134 -1.582567 -0.822718 10 1 0 -3.687013 -0.807947 -1.045949 11 1 0 -3.709957 -2.018900 0.245994 12 1 0 -1.223591 0.968177 2.103914 13 1 0 -1.579129 2.324509 1.022288 14 1 0 -3.715266 1.763172 2.085395 15 1 0 -5.000006 -0.117740 1.105314 16 1 0 -1.565490 0.924768 -0.953587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537239 0.000000 3 C 2.529765 1.534680 0.000000 4 C 2.989718 2.530042 1.537275 0.000000 5 C 2.499858 2.863438 2.526760 1.500951 0.000000 6 C 1.500919 2.526511 2.863611 2.499952 1.336902 7 H 3.491509 2.179649 1.104731 2.179482 3.464790 8 H 2.174263 1.107091 2.173042 2.785669 3.148771 9 H 2.179389 1.104725 2.179523 3.491642 3.915957 10 H 1.110248 2.179969 2.918936 3.582610 3.115814 11 H 1.108032 2.176949 3.478544 3.907743 3.304403 12 H 3.583950 2.920173 2.180073 1.110241 2.132950 13 H 3.906910 3.478509 2.176847 1.108037 2.149470 14 H 3.496830 3.944332 3.491851 2.194262 1.088511 15 H 2.194217 3.492344 3.943783 3.496921 2.121303 16 H 2.784947 2.172809 1.107081 2.174147 2.919079 6 7 8 9 10 6 C 0.000000 7 H 3.916035 0.000000 8 H 2.918273 2.516994 0.000000 9 H 3.464681 2.499708 1.770377 0.000000 10 H 2.133097 3.884955 3.077047 2.429522 0.000000 11 H 2.149362 4.324974 2.422208 2.586684 1.770890 12 H 3.116467 2.429335 2.742776 3.885987 4.375467 13 H 3.304093 2.587087 3.835250 4.324713 4.305005 14 H 2.121315 4.342560 4.139978 5.003408 4.051761 15 H 1.088509 5.003301 3.817712 4.342595 2.613096 16 H 3.149333 1.770339 3.088132 2.516521 2.740747 11 12 13 14 15 11 H 0.000000 12 H 4.307727 0.000000 13 H 4.899823 1.770864 0.000000 14 H 4.205650 2.615493 2.451199 0.000000 15 H 2.452972 4.054348 4.204031 2.479707 0.000000 16 H 3.834438 3.076864 2.421475 3.815739 4.137850 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490382 0.055010 -0.114578 2 6 0 -0.701707 -1.193669 0.311915 3 6 0 0.700503 -1.194322 -0.311823 4 6 0 1.490573 0.053694 0.114155 5 6 0 0.667531 1.306943 0.044691 6 6 0 -0.666492 1.307542 -0.042997 7 1 0 1.248704 -2.108134 -0.020526 8 1 0 -0.617749 -1.219649 1.415512 9 1 0 -1.250669 -2.106947 0.020396 10 1 0 -1.857444 -0.069102 -1.155017 11 1 0 -2.394938 0.159139 0.516826 12 1 0 1.859187 -0.071086 1.153957 13 1 0 2.394231 0.157412 -0.518609 14 1 0 1.238015 2.233161 0.083725 15 1 0 -1.235664 2.234243 -0.089060 16 1 0 0.616182 -1.220223 -1.415384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7101590 4.5413461 2.5443260 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4370266829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\pdt_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000153 0.000333 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618345180817E-02 A.U. after 9 cycles NFock= 8 Conv=0.70D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076857 -0.000143514 0.000232345 2 6 -0.000028288 0.000040193 0.000032239 3 6 -0.000077439 0.000005469 0.000026202 4 6 -0.000020601 -0.000028140 -0.000021357 5 6 0.000087972 0.000149496 -0.000137092 6 6 -0.000083898 0.000150658 -0.000408414 7 1 -0.000004327 -0.000010300 0.000003343 8 1 -0.000009835 0.000040304 -0.000019622 9 1 0.000013376 -0.000006131 0.000000194 10 1 -0.000074719 0.000045554 -0.000073395 11 1 0.000033254 0.000059732 -0.000013341 12 1 0.000044641 -0.000022846 0.000104796 13 1 -0.000037445 -0.000075012 0.000011689 14 1 0.000031912 -0.000060695 0.000080822 15 1 0.000048724 -0.000128339 0.000167516 16 1 -0.000000184 -0.000016430 0.000014075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408414 RMS 0.000095457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136769 RMS 0.000041389 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= 3.45D-08 DEPred=-2.05D-06 R=-1.68D-02 Trust test=-1.68D-02 RLast= 2.24D-02 DXMaxT set to 7.89D-01 ITU= -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.00614 0.00633 0.01492 0.01719 Eigenvalues --- 0.03079 0.03401 0.04220 0.04368 0.05042 Eigenvalues --- 0.05381 0.05857 0.05993 0.07560 0.08165 Eigenvalues --- 0.08205 0.09418 0.09608 0.09704 0.10901 Eigenvalues --- 0.11796 0.12265 0.15998 0.18192 0.18684 Eigenvalues --- 0.21977 0.28503 0.29190 0.29815 0.30334 Eigenvalues --- 0.30837 0.30879 0.31383 0.31386 0.31390 Eigenvalues --- 0.31421 0.31452 0.31470 0.31475 0.32925 Eigenvalues --- 0.42670 0.75573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.01463312D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.47570 0.65700 -0.10459 -0.04890 0.02078 Iteration 1 RMS(Cart)= 0.00090474 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90496 -0.00005 0.00018 -0.00030 -0.00012 2.90484 R2 2.83633 -0.00010 0.00033 -0.00047 -0.00015 2.83618 R3 2.09806 0.00010 -0.00030 0.00061 0.00031 2.09838 R4 2.09388 -0.00007 0.00016 -0.00034 -0.00018 2.09370 R5 2.90012 -0.00007 -0.00017 0.00011 -0.00006 2.90006 R6 2.09210 -0.00004 0.00022 -0.00035 -0.00014 2.09196 R7 2.08763 0.00001 -0.00018 0.00025 0.00008 2.08771 R8 2.90503 -0.00006 0.00012 -0.00032 -0.00020 2.90483 R9 2.08764 0.00000 -0.00018 0.00025 0.00007 2.08771 R10 2.09208 -0.00002 0.00023 -0.00035 -0.00012 2.09196 R11 2.83639 -0.00010 0.00028 -0.00049 -0.00022 2.83617 R12 2.09805 0.00011 -0.00029 0.00062 0.00033 2.09838 R13 2.09389 -0.00008 0.00015 -0.00034 -0.00019 2.09369 R14 2.52638 0.00005 -0.00006 0.00001 -0.00006 2.52632 R15 2.05699 -0.00001 0.00011 -0.00015 -0.00004 2.05695 R16 2.05698 0.00000 0.00011 -0.00014 -0.00003 2.05695 A1 1.96385 -0.00002 -0.00016 0.00028 0.00013 1.96397 A2 1.91645 0.00006 0.00015 0.00004 0.00020 1.91665 A3 1.91460 -0.00001 -0.00015 0.00004 -0.00011 1.91449 A4 1.89596 -0.00004 0.00024 -0.00055 -0.00031 1.89565 A5 1.92039 0.00003 0.00001 0.00006 0.00006 1.92046 A6 1.84899 0.00000 -0.00008 0.00011 0.00003 1.84902 A7 1.93515 0.00004 0.00004 0.00007 0.00011 1.93527 A8 1.91191 0.00000 -0.00031 0.00030 -0.00001 1.91189 A9 1.92129 -0.00001 0.00042 -0.00045 -0.00003 1.92126 A10 1.91330 -0.00004 -0.00018 -0.00005 -0.00023 1.91307 A11 1.92456 0.00000 0.00014 -0.00003 0.00011 1.92466 A12 1.85598 0.00001 -0.00013 0.00017 0.00004 1.85603 A13 1.93544 -0.00001 -0.00020 0.00000 -0.00020 1.93524 A14 1.92472 -0.00001 0.00000 -0.00007 -0.00007 1.92465 A15 1.91299 0.00001 0.00009 0.00002 0.00011 1.91310 A16 1.92137 0.00000 0.00036 -0.00047 -0.00012 1.92125 A17 1.91172 0.00002 -0.00015 0.00035 0.00020 1.91191 A18 1.85593 0.00000 -0.00008 0.00019 0.00010 1.85603 A19 1.96407 -0.00002 -0.00035 0.00023 -0.00012 1.96395 A20 1.91656 0.00001 0.00006 0.00002 0.00008 1.91664 A21 1.91441 0.00002 0.00001 0.00009 0.00009 1.91451 A22 1.89573 0.00001 0.00043 -0.00049 -0.00006 1.89567 A23 1.92050 -0.00002 -0.00008 0.00003 -0.00005 1.92045 A24 1.84895 0.00000 -0.00005 0.00012 0.00007 1.84902 A25 2.15385 0.00001 0.00002 -0.00009 -0.00007 2.15378 A26 2.00582 -0.00001 0.00031 -0.00044 -0.00013 2.00569 A27 2.12344 0.00000 -0.00037 0.00052 0.00015 2.12358 A28 2.15375 0.00000 0.00011 -0.00007 0.00004 2.15379 A29 2.00580 0.00000 0.00033 -0.00043 -0.00011 2.00569 A30 2.12342 0.00001 -0.00036 0.00052 0.00016 2.12358 D1 -0.77224 0.00003 0.00049 0.00037 0.00086 -0.77137 D2 1.34167 0.00001 0.00009 0.00055 0.00064 1.34232 D3 -2.90659 0.00001 0.00000 0.00067 0.00067 -2.90592 D4 1.34177 0.00000 0.00080 -0.00011 0.00069 1.34246 D5 -2.82751 -0.00002 0.00040 0.00007 0.00047 -2.82704 D6 -0.79259 -0.00002 0.00030 0.00020 0.00050 -0.79209 D7 -2.91619 0.00002 0.00070 0.00007 0.00077 -2.91541 D8 -0.80228 0.00000 0.00030 0.00025 0.00055 -0.80172 D9 1.23264 0.00001 0.00021 0.00038 0.00058 1.23323 D10 0.27905 -0.00005 -0.00142 0.00056 -0.00086 0.27819 D11 -2.88431 0.00008 0.00324 0.00160 0.00484 -2.87947 D12 -1.84663 -0.00007 -0.00168 0.00070 -0.00098 -1.84761 D13 1.27319 0.00006 0.00298 0.00175 0.00473 1.27792 D14 2.41975 -0.00006 -0.00173 0.00085 -0.00087 2.41888 D15 -0.74362 0.00007 0.00294 0.00190 0.00483 -0.73878 D16 1.03458 0.00001 0.00078 -0.00071 0.00007 1.03465 D17 -3.11575 0.00000 0.00109 -0.00136 -0.00026 -3.11602 D18 -1.07826 0.00000 0.00104 -0.00116 -0.00011 -1.07837 D19 -1.07851 0.00001 0.00126 -0.00109 0.00017 -1.07835 D20 1.05434 0.00000 0.00158 -0.00174 -0.00017 1.05417 D21 3.09184 0.00000 0.00152 -0.00155 -0.00002 3.09182 D22 -3.11616 0.00003 0.00144 -0.00125 0.00018 -3.11597 D23 -0.98330 0.00001 0.00175 -0.00190 -0.00015 -0.98345 D24 1.05419 0.00001 0.00170 -0.00171 0.00000 1.05419 D25 -0.77048 -0.00003 -0.00102 -0.00007 -0.00109 -0.77156 D26 1.34346 -0.00002 -0.00066 -0.00053 -0.00119 1.34227 D27 -2.91458 0.00000 -0.00068 -0.00033 -0.00100 -2.91559 D28 -2.90528 0.00000 -0.00113 0.00035 -0.00078 -2.90606 D29 -0.79134 0.00000 -0.00077 -0.00011 -0.00088 -0.79222 D30 1.23379 0.00002 -0.00078 0.00009 -0.00069 1.23310 D31 1.34311 -0.00001 -0.00114 0.00019 -0.00095 1.34216 D32 -2.82614 -0.00001 -0.00078 -0.00027 -0.00105 -2.82719 D33 -0.80100 0.00001 -0.00080 -0.00006 -0.00086 -0.80186 D34 0.27713 0.00004 0.00022 0.00104 0.00126 0.27839 D35 -2.87750 -0.00005 -0.00254 -0.00011 -0.00265 -2.88015 D36 -1.84867 0.00003 0.00007 0.00121 0.00128 -1.84739 D37 1.27989 -0.00006 -0.00269 0.00006 -0.00263 1.27726 D38 2.41782 0.00004 -0.00007 0.00133 0.00126 2.41908 D39 -0.73681 -0.00005 -0.00284 0.00018 -0.00265 -0.73946 D40 -0.02611 0.00000 0.00102 -0.00126 -0.00024 -0.02635 D41 3.13867 -0.00014 -0.00395 -0.00236 -0.00631 3.13236 D42 3.12937 0.00009 0.00396 -0.00003 0.00393 3.13330 D43 0.01097 -0.00005 -0.00101 -0.00113 -0.00214 0.00883 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.003971 0.001800 NO RMS Displacement 0.000905 0.001200 YES Predicted change in Energy=-1.758387D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.335166 -1.008467 -0.012520 2 6 0 -1.798482 -1.000675 0.025474 3 6 0 -1.257684 0.435096 -0.009801 4 6 0 -1.781676 1.247447 1.185360 5 6 0 -3.246839 1.031921 1.428992 6 6 0 -3.938231 0.014739 0.905022 7 1 0 -0.152940 0.428191 -0.008588 8 1 0 -1.448218 -1.507141 0.945417 9 1 0 -1.395141 -1.582629 -0.822557 10 1 0 -3.687161 -0.808555 -1.046518 11 1 0 -3.709904 -2.018401 0.246570 12 1 0 -1.224618 0.967261 2.104163 13 1 0 -1.578347 2.324353 1.022727 14 1 0 -3.714890 1.762832 2.085887 15 1 0 -4.999290 -0.119453 1.107415 16 1 0 -1.565092 0.924863 -0.953791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537173 0.000000 3 C 2.529785 1.534648 0.000000 4 C 2.989547 2.529757 1.537169 0.000000 5 C 2.499788 2.863398 2.526472 1.500836 0.000000 6 C 1.500841 2.526499 2.863378 2.499777 1.336872 7 H 3.491498 2.179593 1.104767 2.179329 3.464584 8 H 2.174141 1.107018 2.172793 2.785053 3.148923 9 H 2.179339 1.104767 2.179606 3.491485 3.915882 10 H 1.110413 2.180180 2.919556 3.583196 3.115989 11 H 1.107936 2.176737 3.478326 3.907064 3.304091 12 H 3.583052 2.919425 2.180169 1.110414 2.132936 13 H 3.907152 3.478331 2.176747 1.107935 2.149255 14 H 3.496799 3.943970 3.491798 2.194057 1.088492 15 H 2.194062 3.491750 3.944022 3.496788 2.121358 16 H 2.785125 2.172816 1.107019 2.174152 2.918457 6 7 8 9 10 6 C 0.000000 7 H 3.915872 0.000000 8 H 2.918547 2.516621 0.000000 9 H 3.464596 2.499801 1.770381 0.000000 10 H 2.132922 3.885557 3.077124 2.429548 0.000000 11 H 2.149268 4.324686 2.421775 2.586708 1.770965 12 H 3.115917 2.429570 2.741415 3.885448 4.375435 13 H 3.304123 2.586663 3.834483 4.324713 4.306273 14 H 2.121356 4.342302 4.138985 5.003238 4.052748 15 H 1.088492 5.003247 3.816023 4.342300 2.614569 16 H 3.148858 1.770386 3.087928 2.516669 2.741626 11 12 13 14 15 11 H 0.000000 12 H 4.305982 0.000000 13 H 4.899537 1.770968 0.000000 14 H 4.204859 2.614331 2.451619 0.000000 15 H 2.451443 4.052481 4.205022 2.479937 0.000000 16 H 3.834565 3.077143 2.421853 3.816211 4.139189 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490398 0.054292 -0.114391 2 6 0 -0.701038 -1.193956 0.311862 3 6 0 0.701138 -1.193900 -0.311874 4 6 0 1.490379 0.054397 0.114439 5 6 0 0.666960 1.307190 0.043714 6 6 0 -0.667039 1.307141 -0.043887 7 1 0 1.249814 -2.107413 -0.020399 8 1 0 -0.616813 -1.219907 1.415366 9 1 0 -1.249654 -2.107511 0.020403 10 1 0 -1.858212 -0.070000 -1.154719 11 1 0 -2.394441 0.158167 0.517620 12 1 0 1.858023 -0.069836 1.154834 13 1 0 2.394520 0.158296 -0.517427 14 1 0 1.236932 2.233576 0.085598 15 1 0 -1.237126 2.233490 -0.085065 16 1 0 0.616948 -1.219850 -1.415382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7106432 4.5416968 2.5445844 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4406875097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\pdt_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000002 -0.000246 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618500035830E-02 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013000 -0.000048019 0.000021104 2 6 -0.000006647 0.000027085 -0.000015374 3 6 -0.000002651 -0.000024033 0.000021040 4 6 0.000009065 0.000054581 -0.000058000 5 6 0.000089387 0.000028469 0.000094340 6 6 -0.000040649 -0.000078549 -0.000067139 7 1 -0.000009758 -0.000008402 -0.000014916 8 1 0.000001719 0.000002316 0.000009267 9 1 0.000011094 0.000009196 0.000013156 10 1 -0.000026426 0.000012743 -0.000025735 11 1 0.000004832 0.000021785 -0.000006542 12 1 -0.000000531 -0.000003242 0.000039661 13 1 -0.000001833 -0.000020935 0.000005312 14 1 -0.000020659 0.000014881 -0.000013976 15 1 -0.000011310 0.000013563 0.000002292 16 1 -0.000008633 -0.000001440 -0.000004492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094340 RMS 0.000031509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098113 RMS 0.000015010 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -1.55D-06 DEPred=-1.76D-06 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 1.3268D+00 3.9179D-02 Trust test= 8.81D-01 RLast= 1.31D-02 DXMaxT set to 7.89D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00304 0.00633 0.00722 0.01708 0.01727 Eigenvalues --- 0.03018 0.03519 0.04233 0.04371 0.05042 Eigenvalues --- 0.05402 0.05858 0.05988 0.07536 0.08165 Eigenvalues --- 0.08220 0.09418 0.09605 0.09734 0.11021 Eigenvalues --- 0.11843 0.12268 0.15998 0.18576 0.18684 Eigenvalues --- 0.21977 0.26722 0.29191 0.29864 0.30144 Eigenvalues --- 0.30837 0.30926 0.31244 0.31383 0.31386 Eigenvalues --- 0.31396 0.31455 0.31471 0.31475 0.32794 Eigenvalues --- 0.42756 0.75865 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.16126574D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90565 0.05366 -0.03303 0.05173 0.02199 Iteration 1 RMS(Cart)= 0.00035969 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90484 0.00001 0.00000 -0.00001 -0.00001 2.90483 R2 2.83618 -0.00001 -0.00007 0.00007 0.00000 2.83618 R3 2.09838 0.00003 -0.00002 0.00014 0.00012 2.09849 R4 2.09370 -0.00002 -0.00004 -0.00004 -0.00008 2.09361 R5 2.90006 -0.00002 -0.00002 -0.00010 -0.00011 2.89995 R6 2.09196 0.00001 0.00006 -0.00001 0.00005 2.09201 R7 2.08771 -0.00001 -0.00009 0.00003 -0.00006 2.08765 R8 2.90483 0.00001 0.00001 -0.00001 0.00000 2.90483 R9 2.08771 -0.00001 -0.00009 0.00003 -0.00006 2.08765 R10 2.09196 0.00001 0.00006 -0.00001 0.00005 2.09201 R11 2.83617 -0.00001 -0.00006 0.00007 0.00001 2.83618 R12 2.09838 0.00003 -0.00003 0.00014 0.00011 2.09849 R13 2.09369 -0.00002 -0.00004 -0.00004 -0.00008 2.09361 R14 2.52632 0.00010 0.00013 0.00002 0.00015 2.52648 R15 2.05695 0.00001 0.00001 0.00002 0.00003 2.05698 R16 2.05695 0.00001 0.00001 0.00002 0.00003 2.05698 A1 1.96397 -0.00001 -0.00022 0.00000 -0.00022 1.96375 A2 1.91665 0.00001 0.00015 0.00003 0.00017 1.91682 A3 1.91449 0.00001 0.00005 0.00005 0.00009 1.91458 A4 1.89565 -0.00001 0.00005 -0.00014 -0.00009 1.89555 A5 1.92046 0.00001 -0.00001 0.00007 0.00006 1.92052 A6 1.84902 0.00000 0.00001 -0.00001 0.00000 1.84902 A7 1.93527 0.00002 -0.00012 0.00003 -0.00008 1.93518 A8 1.91189 0.00000 -0.00009 0.00005 -0.00004 1.91186 A9 1.92126 0.00000 0.00016 0.00004 0.00020 1.92146 A10 1.91307 -0.00001 0.00000 -0.00005 -0.00006 1.91302 A11 1.92466 -0.00001 0.00010 -0.00010 0.00000 1.92466 A12 1.85603 0.00000 -0.00005 0.00003 -0.00002 1.85600 A13 1.93524 0.00002 -0.00009 0.00003 -0.00006 1.93518 A14 1.92465 -0.00001 0.00012 -0.00010 0.00002 1.92466 A15 1.91310 -0.00001 -0.00003 -0.00006 -0.00009 1.91302 A16 1.92125 0.00000 0.00017 0.00005 0.00021 1.92146 A17 1.91191 0.00000 -0.00011 0.00005 -0.00006 1.91186 A18 1.85603 0.00000 -0.00006 0.00003 -0.00003 1.85600 A19 1.96395 -0.00002 -0.00020 0.00000 -0.00020 1.96375 A20 1.91664 0.00002 0.00016 0.00003 0.00019 1.91682 A21 1.91451 0.00001 0.00003 0.00005 0.00008 1.91458 A22 1.89567 -0.00001 0.00003 -0.00014 -0.00012 1.89555 A23 1.92045 0.00001 0.00000 0.00007 0.00007 1.92052 A24 1.84902 0.00000 0.00000 -0.00001 0.00000 1.84902 A25 2.15378 0.00000 0.00005 -0.00001 0.00005 2.15383 A26 2.00569 0.00001 0.00001 0.00014 0.00015 2.00584 A27 2.12358 -0.00001 -0.00006 -0.00013 -0.00018 2.12340 A28 2.15379 0.00000 0.00004 -0.00001 0.00004 2.15383 A29 2.00569 0.00001 0.00001 0.00014 0.00015 2.00584 A30 2.12358 -0.00001 -0.00006 -0.00013 -0.00019 2.12340 D1 -0.77137 0.00000 -0.00043 0.00007 -0.00036 -0.77174 D2 1.34232 0.00000 -0.00057 0.00006 -0.00051 1.34180 D3 -2.90592 0.00001 -0.00059 0.00015 -0.00044 -2.90636 D4 1.34246 -0.00001 -0.00042 -0.00009 -0.00051 1.34195 D5 -2.82704 -0.00001 -0.00056 -0.00010 -0.00066 -2.82770 D6 -0.79209 0.00000 -0.00058 -0.00001 -0.00059 -0.79268 D7 -2.91541 0.00000 -0.00030 -0.00005 -0.00035 -2.91577 D8 -0.80172 0.00000 -0.00044 -0.00007 -0.00050 -0.80223 D9 1.23323 0.00000 -0.00046 0.00002 -0.00044 1.23279 D10 0.27819 0.00000 0.00007 -0.00028 -0.00021 0.27798 D11 -2.87947 -0.00001 -0.00017 -0.00005 -0.00023 -2.87970 D12 -1.84761 -0.00001 -0.00001 -0.00021 -0.00022 -1.84783 D13 1.27792 -0.00001 -0.00025 0.00001 -0.00024 1.27768 D14 2.41888 0.00000 -0.00004 -0.00016 -0.00020 2.41867 D15 -0.73878 0.00000 -0.00028 0.00006 -0.00022 -0.73900 D16 1.03465 0.00001 0.00064 0.00002 0.00066 1.03531 D17 -3.11602 0.00001 0.00087 0.00003 0.00090 -3.11511 D18 -1.07837 0.00000 0.00086 -0.00003 0.00083 -1.07755 D19 -1.07835 0.00000 0.00083 -0.00003 0.00080 -1.07755 D20 1.05417 0.00001 0.00106 -0.00002 0.00104 1.05522 D21 3.09182 0.00000 0.00105 -0.00008 0.00097 3.09278 D22 -3.11597 0.00001 0.00084 0.00003 0.00086 -3.11511 D23 -0.98345 0.00002 0.00107 0.00004 0.00111 -0.98235 D24 1.05419 0.00001 0.00105 -0.00002 0.00103 1.05522 D25 -0.77156 0.00001 -0.00028 0.00009 -0.00019 -0.77175 D26 1.34227 -0.00001 -0.00027 -0.00008 -0.00034 1.34193 D27 -2.91559 0.00000 -0.00016 -0.00004 -0.00020 -2.91579 D28 -2.90606 0.00001 -0.00048 0.00016 -0.00032 -2.90638 D29 -0.79222 -0.00001 -0.00047 0.00000 -0.00047 -0.79270 D30 1.23310 0.00000 -0.00036 0.00003 -0.00033 1.23277 D31 1.34216 0.00001 -0.00044 0.00007 -0.00037 1.34179 D32 -2.82719 -0.00001 -0.00044 -0.00009 -0.00053 -2.82771 D33 -0.80186 0.00000 -0.00033 -0.00005 -0.00038 -0.80225 D34 0.27839 -0.00001 -0.00011 -0.00029 -0.00040 0.27799 D35 -2.88015 0.00000 0.00046 -0.00002 0.00044 -2.87971 D36 -1.84739 -0.00002 -0.00019 -0.00023 -0.00042 -1.84781 D37 1.27726 0.00000 0.00037 0.00005 0.00042 1.27768 D38 2.41908 -0.00001 -0.00021 -0.00018 -0.00039 2.41869 D39 -0.73946 0.00001 0.00036 0.00010 0.00045 -0.73901 D40 -0.02635 0.00000 0.00020 0.00039 0.00059 -0.02576 D41 3.13236 0.00001 0.00046 0.00015 0.00060 3.13296 D42 3.13330 -0.00002 -0.00040 0.00009 -0.00031 3.13299 D43 0.00883 -0.00001 -0.00015 -0.00015 -0.00030 0.00853 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001468 0.001800 YES RMS Displacement 0.000360 0.001200 YES Predicted change in Energy=-7.795382D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5372 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5008 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1104 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1079 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5346 -DE/DX = 0.0 ! ! R6 R(2,8) 1.107 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1048 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5372 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1048 -DE/DX = 0.0 ! ! R10 R(3,16) 1.107 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5008 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1104 -DE/DX = 0.0 ! ! R13 R(4,13) 1.1079 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3369 -DE/DX = 0.0001 ! ! R15 R(5,14) 1.0885 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.5273 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.8157 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.692 -DE/DX = 0.0 ! ! A4 A(6,1,10) 108.6126 -DE/DX = 0.0 ! ! A5 A(6,1,11) 110.0341 -DE/DX = 0.0 ! ! A6 A(10,1,11) 105.941 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8826 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.5435 -DE/DX = 0.0 ! ! A9 A(1,2,9) 110.08 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.6109 -DE/DX = 0.0 ! ! A11 A(3,2,9) 110.2751 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.3425 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.881 -DE/DX = 0.0 ! ! A14 A(2,3,7) 110.2741 -DE/DX = 0.0 ! ! A15 A(2,3,16) 109.6127 -DE/DX = 0.0 ! ! A16 A(4,3,7) 110.0795 -DE/DX = 0.0 ! ! A17 A(4,3,16) 109.5446 -DE/DX = 0.0 ! ! A18 A(7,3,16) 106.3429 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.5259 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.8151 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.6932 -DE/DX = 0.0 ! ! A22 A(5,4,12) 108.6139 -DE/DX = 0.0 ! ! A23 A(5,4,13) 110.0335 -DE/DX = 0.0 ! ! A24 A(12,4,13) 105.9413 -DE/DX = 0.0 ! ! A25 A(4,5,6) 123.4026 -DE/DX = 0.0 ! ! A26 A(4,5,14) 114.9177 -DE/DX = 0.0 ! ! A27 A(6,5,14) 121.6724 -DE/DX = 0.0 ! ! A28 A(1,6,5) 123.4032 -DE/DX = 0.0 ! ! A29 A(1,6,15) 114.9178 -DE/DX = 0.0 ! ! A30 A(5,6,15) 121.6724 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -44.1964 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 76.9091 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -166.4969 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 76.9171 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -161.9773 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -45.3833 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -167.041 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -45.9354 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 70.6586 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 15.939 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) -164.9815 -DE/DX = 0.0 ! ! D12 D(10,1,6,5) -105.86 -DE/DX = 0.0 ! ! D13 D(10,1,6,15) 73.2195 -DE/DX = 0.0 ! ! D14 D(11,1,6,5) 138.5914 -DE/DX = 0.0 ! ! D15 D(11,1,6,15) -42.3291 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 59.281 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) -178.5346 -DE/DX = 0.0 ! ! D18 D(1,2,3,16) -61.7862 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -61.7847 -DE/DX = 0.0 ! ! D20 D(8,2,3,7) 60.3997 -DE/DX = 0.0 ! ! D21 D(8,2,3,16) 177.148 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) -178.5322 -DE/DX = 0.0 ! ! D23 D(9,2,3,7) -56.3478 -DE/DX = 0.0 ! ! D24 D(9,2,3,16) 60.4006 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -44.2072 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 76.9067 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -167.0508 -DE/DX = 0.0 ! ! D28 D(7,3,4,5) -166.505 -DE/DX = 0.0 ! ! D29 D(7,3,4,12) -45.3911 -DE/DX = 0.0 ! ! D30 D(7,3,4,13) 70.6514 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 76.9001 -DE/DX = 0.0 ! ! D32 D(16,3,4,12) -161.986 -DE/DX = 0.0 ! ! D33 D(16,3,4,13) -45.9434 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 15.9507 -DE/DX = 0.0 ! ! D35 D(3,4,5,14) -165.0203 -DE/DX = 0.0 ! ! D36 D(12,4,5,6) -105.8476 -DE/DX = 0.0 ! ! D37 D(12,4,5,14) 73.1814 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 138.6031 -DE/DX = 0.0 ! ! D39 D(13,4,5,14) -42.3679 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -1.5098 -DE/DX = 0.0 ! ! D41 D(4,5,6,15) 179.4711 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) 179.5249 -DE/DX = 0.0 ! ! D43 D(14,5,6,15) 0.5058 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.335166 -1.008467 -0.012520 2 6 0 -1.798482 -1.000675 0.025474 3 6 0 -1.257684 0.435096 -0.009801 4 6 0 -1.781676 1.247447 1.185360 5 6 0 -3.246839 1.031921 1.428992 6 6 0 -3.938231 0.014739 0.905022 7 1 0 -0.152940 0.428191 -0.008588 8 1 0 -1.448218 -1.507141 0.945417 9 1 0 -1.395141 -1.582629 -0.822557 10 1 0 -3.687161 -0.808555 -1.046518 11 1 0 -3.709904 -2.018401 0.246570 12 1 0 -1.224618 0.967261 2.104163 13 1 0 -1.578347 2.324353 1.022727 14 1 0 -3.714890 1.762832 2.085887 15 1 0 -4.999290 -0.119453 1.107415 16 1 0 -1.565092 0.924863 -0.953791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537173 0.000000 3 C 2.529785 1.534648 0.000000 4 C 2.989547 2.529757 1.537169 0.000000 5 C 2.499788 2.863398 2.526472 1.500836 0.000000 6 C 1.500841 2.526499 2.863378 2.499777 1.336872 7 H 3.491498 2.179593 1.104767 2.179329 3.464584 8 H 2.174141 1.107018 2.172793 2.785053 3.148923 9 H 2.179339 1.104767 2.179606 3.491485 3.915882 10 H 1.110413 2.180180 2.919556 3.583196 3.115989 11 H 1.107936 2.176737 3.478326 3.907064 3.304091 12 H 3.583052 2.919425 2.180169 1.110414 2.132936 13 H 3.907152 3.478331 2.176747 1.107935 2.149255 14 H 3.496799 3.943970 3.491798 2.194057 1.088492 15 H 2.194062 3.491750 3.944022 3.496788 2.121358 16 H 2.785125 2.172816 1.107019 2.174152 2.918457 6 7 8 9 10 6 C 0.000000 7 H 3.915872 0.000000 8 H 2.918547 2.516621 0.000000 9 H 3.464596 2.499801 1.770381 0.000000 10 H 2.132922 3.885557 3.077124 2.429548 0.000000 11 H 2.149268 4.324686 2.421775 2.586708 1.770965 12 H 3.115917 2.429570 2.741415 3.885448 4.375435 13 H 3.304123 2.586663 3.834483 4.324713 4.306273 14 H 2.121356 4.342302 4.138985 5.003238 4.052748 15 H 1.088492 5.003247 3.816023 4.342300 2.614569 16 H 3.148858 1.770386 3.087928 2.516669 2.741626 11 12 13 14 15 11 H 0.000000 12 H 4.305982 0.000000 13 H 4.899537 1.770968 0.000000 14 H 4.204859 2.614331 2.451619 0.000000 15 H 2.451443 4.052481 4.205022 2.479937 0.000000 16 H 3.834565 3.077143 2.421853 3.816211 4.139189 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490398 0.054292 -0.114391 2 6 0 -0.701038 -1.193956 0.311862 3 6 0 0.701138 -1.193900 -0.311874 4 6 0 1.490379 0.054397 0.114439 5 6 0 0.666960 1.307190 0.043714 6 6 0 -0.667039 1.307141 -0.043887 7 1 0 1.249814 -2.107413 -0.020399 8 1 0 -0.616813 -1.219907 1.415366 9 1 0 -1.249654 -2.107511 0.020403 10 1 0 -1.858212 -0.070000 -1.154719 11 1 0 -2.394441 0.158167 0.517620 12 1 0 1.858023 -0.069836 1.154834 13 1 0 2.394520 0.158296 -0.517427 14 1 0 1.236932 2.233576 0.085598 15 1 0 -1.237126 2.233490 -0.085065 16 1 0 0.616948 -1.219850 -1.415382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7106432 4.5416968 2.5445844 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07418 -0.94993 -0.94375 -0.78955 -0.76557 Alpha occ. eigenvalues -- -0.64367 -0.61393 -0.55266 -0.52877 -0.50816 Alpha occ. eigenvalues -- -0.48657 -0.47827 -0.47264 -0.41842 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34561 Alpha virt. eigenvalues -- 0.05575 0.15170 0.15376 0.16946 0.17363 Alpha virt. eigenvalues -- 0.18257 0.20903 0.21340 0.21870 0.22411 Alpha virt. eigenvalues -- 0.22838 0.23396 0.23762 0.23943 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07418 -0.94993 -0.94375 -0.78955 -0.76557 1 1 C 1S 0.35176 0.47038 0.01428 0.37327 -0.06236 2 1PX 0.09825 -0.01249 0.01794 -0.14532 0.01420 3 1PY -0.01017 0.00209 0.18627 0.02902 -0.26161 4 1PZ 0.01704 0.01383 -0.01429 -0.02720 0.08781 5 2 C 1S 0.37245 0.22645 -0.36351 -0.20712 0.36618 6 1PX 0.04599 -0.15030 -0.06393 -0.15561 -0.16484 7 1PY 0.07606 0.07420 0.06407 0.15984 -0.05114 8 1PZ -0.04217 -0.00837 0.02666 -0.00497 0.11781 9 3 C 1S 0.37245 -0.22646 -0.36350 -0.20713 -0.36618 10 1PX -0.04599 -0.15029 0.06393 0.15559 -0.16485 11 1PY 0.07606 -0.07421 0.06408 0.15986 0.05112 12 1PZ 0.04218 -0.00837 -0.02666 0.00498 0.11780 13 4 C 1S 0.35178 -0.47037 0.01429 0.37328 0.06234 14 1PX -0.09825 -0.01249 -0.01795 0.14532 0.01418 15 1PY -0.01018 -0.00208 0.18627 0.02904 0.26161 16 1PZ -0.01704 0.01383 0.01429 0.02721 0.08781 17 5 C 1S 0.33884 -0.20503 0.45365 -0.18038 0.25650 18 1PX -0.06332 -0.16364 -0.13823 0.22763 0.18878 19 1PY -0.09560 0.08121 0.05782 -0.17468 0.01227 20 1PZ -0.00414 -0.00988 -0.00662 0.01881 0.04220 21 6 C 1S 0.33884 0.20505 0.45364 -0.18039 -0.25650 22 1PX 0.06333 -0.16364 0.13822 -0.22761 0.18879 23 1PY -0.09559 -0.08122 0.05783 -0.17470 -0.01223 24 1PZ 0.00418 -0.00984 0.00667 -0.01882 0.04215 25 7 H 1S 0.13757 -0.11153 -0.18051 -0.12501 -0.22123 26 8 H 1S 0.15400 0.08949 -0.15309 -0.10282 0.22756 27 9 H 1S 0.13757 0.11153 -0.18051 -0.12500 0.22124 28 10 H 1S 0.13934 0.20673 -0.00155 0.20597 -0.06212 29 11 H 1S 0.12828 0.22264 0.00402 0.22800 -0.01978 30 12 H 1S 0.13936 -0.20673 -0.00154 0.20597 0.06212 31 13 H 1S 0.12828 -0.22263 0.00402 0.22801 0.01977 32 14 H 1S 0.10641 -0.10337 0.19802 -0.09721 0.18350 33 15 H 1S 0.10641 0.10338 0.19802 -0.09722 -0.18348 34 16 H 1S 0.15399 -0.08949 -0.15308 -0.10283 -0.22756 6 7 8 9 10 O O O O O Eigenvalues -- -0.64367 -0.61393 -0.55266 -0.52877 -0.50816 1 1 C 1S -0.16409 0.00408 -0.11735 -0.00858 0.02497 2 1PX 0.11771 -0.31394 0.20600 -0.04361 -0.11099 3 1PY 0.16409 -0.00023 -0.06483 -0.06002 -0.30180 4 1PZ 0.19091 -0.01224 -0.25315 0.44373 -0.10566 5 2 C 1S 0.13332 0.01379 0.12671 0.00853 -0.04561 6 1PX 0.06064 -0.12894 -0.14900 -0.20570 -0.30967 7 1PY -0.05479 -0.26597 -0.16455 0.14191 -0.02798 8 1PZ 0.29154 0.03621 -0.23904 0.26228 -0.05519 9 3 C 1S -0.13332 0.01387 -0.12672 0.00854 -0.04559 10 1PX 0.06065 0.12897 -0.14890 0.20571 0.30977 11 1PY 0.05474 -0.26602 0.16441 0.14193 -0.02798 12 1PZ 0.29154 -0.03627 -0.23906 -0.26224 0.05540 13 4 C 1S 0.16409 0.00401 0.11735 -0.00857 0.02494 14 1PX 0.11779 0.31387 0.20613 0.04359 0.11096 15 1PY -0.16409 -0.00018 0.06484 -0.06001 -0.30186 16 1PZ 0.19093 0.01228 -0.25314 -0.44371 0.10559 17 5 C 1S -0.25446 0.01579 -0.14194 -0.00063 -0.00384 18 1PX -0.17407 0.18388 -0.06972 -0.06644 -0.46460 19 1PY -0.09992 0.36187 -0.11034 0.01697 0.04219 20 1PZ 0.06531 0.01107 -0.15674 -0.08701 -0.01324 21 6 C 1S 0.25444 0.01569 0.14200 -0.00067 -0.00387 22 1PX -0.17414 -0.18386 -0.06970 0.06647 0.46463 23 1PY 0.10002 0.36181 0.11036 0.01705 0.04216 24 1PZ 0.06537 -0.01092 -0.15669 0.08699 0.01299 25 7 H 1S -0.02313 0.19005 -0.25647 -0.05763 0.11947 26 8 H 1S 0.25375 0.03057 -0.11168 0.17194 -0.07809 27 9 H 1S 0.02317 0.18999 0.25657 -0.05764 0.11936 28 10 H 1S -0.22970 0.08180 0.06682 -0.28348 0.13591 29 11 H 1S -0.05860 0.16968 -0.28152 0.20102 0.01259 30 12 H 1S 0.22972 0.08175 -0.06682 -0.28349 0.13583 31 13 H 1S 0.05865 0.16961 0.28159 0.20096 0.01260 32 14 H 1S -0.23646 0.27354 -0.17111 -0.01765 -0.16163 33 15 H 1S 0.23656 0.27344 0.17108 -0.01760 -0.16170 34 16 H 1S -0.25374 0.03065 0.11168 0.17193 -0.07824 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47827 -0.47264 -0.41842 -0.41194 1 1 C 1S 0.01577 -0.01651 0.09651 -0.01736 0.03022 2 1PX 0.04430 0.01506 0.45976 0.16625 0.29130 3 1PY -0.32307 -0.09565 -0.00651 -0.00868 -0.07671 4 1PZ -0.03131 0.35510 0.04831 -0.24069 0.11472 5 2 C 1S 0.06609 -0.01059 0.04032 -0.03223 0.00501 6 1PX 0.09565 -0.15588 -0.00844 -0.27642 -0.36235 7 1PY 0.39116 0.03097 0.28864 0.04191 0.00623 8 1PZ -0.08601 -0.31725 -0.03451 0.38993 -0.24476 9 3 C 1S 0.06609 0.01044 -0.04032 -0.03223 0.00501 10 1PX -0.09600 -0.15551 -0.00838 0.27644 0.36237 11 1PY 0.39110 -0.03168 -0.28865 0.04205 0.00625 12 1PZ 0.08537 -0.31738 -0.03458 -0.38992 0.24481 13 4 C 1S 0.01581 0.01649 -0.09652 -0.01735 0.03022 14 1PX -0.04417 0.01507 0.45975 -0.16629 -0.29128 15 1PY -0.32288 0.09609 0.00657 -0.00879 -0.07672 16 1PZ 0.03187 0.35510 0.04830 0.24063 -0.11485 17 5 C 1S -0.07103 -0.03471 -0.04222 0.00508 0.02505 18 1PX 0.04384 -0.03548 -0.00537 0.11831 0.23170 19 1PY 0.33640 -0.07425 0.28136 -0.00754 -0.03077 20 1PZ 0.00866 0.26871 0.01380 0.06575 -0.00277 21 6 C 1S -0.07095 0.03477 0.04223 0.00510 0.02504 22 1PX -0.04394 -0.03514 -0.00535 -0.11835 -0.23170 23 1PY 0.33651 0.07359 -0.28141 -0.00763 -0.03077 24 1PZ -0.00810 0.26876 0.01375 -0.06568 0.00297 25 7 H 1S -0.23265 -0.09846 0.15551 -0.01653 0.20831 26 8 H 1S -0.02958 -0.24704 -0.01062 0.29075 -0.23050 27 9 H 1S -0.23244 0.09894 -0.15550 -0.01646 0.20828 28 10 H 1S 0.04707 -0.25442 -0.09895 0.14004 -0.15127 29 11 H 1S -0.05377 0.12923 -0.21921 -0.23898 -0.13746 30 12 H 1S 0.04748 0.25440 0.09888 0.14003 -0.15134 31 13 H 1S -0.05390 -0.12916 0.21924 -0.23897 -0.13741 32 14 H 1S 0.19563 -0.07683 0.16554 0.05362 0.10154 33 15 H 1S 0.19577 0.07640 -0.16556 0.05355 0.10155 34 16 H 1S -0.02909 0.24705 0.01066 0.29075 -0.23054 16 17 18 19 20 O O V V V Eigenvalues -- -0.40130 -0.34561 0.05575 0.15170 0.15376 1 1 C 1S 0.00212 -0.00038 0.00800 -0.01869 0.11415 2 1PX 0.00708 0.01545 0.00964 -0.01689 0.23309 3 1PY 0.38144 -0.00588 -0.01536 0.47157 -0.17666 4 1PZ 0.03452 -0.21404 -0.01013 -0.06425 0.06428 5 2 C 1S -0.01653 -0.00370 -0.02057 0.11117 0.05666 6 1PX 0.00510 0.04039 0.01803 -0.13090 0.54888 7 1PY -0.33762 -0.03794 -0.03036 0.30825 -0.19269 8 1PZ -0.04194 0.04011 0.01118 -0.08391 -0.09606 9 3 C 1S 0.01654 0.00368 -0.02056 0.11113 -0.05675 10 1PX 0.00504 0.04029 -0.01799 0.13128 0.54877 11 1PY 0.33762 0.03790 -0.03033 0.30839 0.19249 12 1PZ -0.04184 0.04007 -0.01118 0.08384 -0.09610 13 4 C 1S -0.00212 0.00037 0.00794 -0.01877 -0.11412 14 1PX 0.00714 0.01558 -0.00955 0.01702 0.23302 15 1PY -0.38144 0.00587 -0.01546 0.47169 0.17634 16 1PZ 0.03441 -0.21403 0.01014 0.06430 0.06427 17 5 C 1S -0.00560 -0.00038 0.00109 -0.09772 0.01337 18 1PX -0.02667 -0.03996 0.04919 -0.10114 0.11277 19 1PY 0.33267 -0.00755 -0.00014 0.27042 -0.02622 20 1PZ 0.03173 0.62640 -0.68990 -0.03739 -0.00037 21 6 C 1S 0.00559 0.00027 0.00089 -0.09774 -0.01331 22 1PX -0.02661 -0.03969 -0.04901 0.10120 0.11272 23 1PY -0.33269 0.00737 -0.00031 0.27044 0.02606 24 1PZ 0.03166 0.62642 0.68991 0.03744 -0.00049 25 7 H 1S -0.24243 -0.00106 -0.00178 0.14611 -0.08001 26 8 H 1S -0.03855 0.04049 0.00443 0.00873 0.00180 27 9 H 1S 0.24245 0.00103 -0.00176 0.14617 0.07990 28 10 H 1S -0.06514 0.18923 0.11215 0.00746 0.03376 29 11 H 1S 0.04345 -0.13317 -0.08198 -0.01073 0.13898 30 12 H 1S 0.06505 -0.18921 0.11216 0.00741 -0.03376 31 13 H 1S -0.04335 0.13323 -0.08198 -0.01080 -0.13895 32 14 H 1S 0.24169 -0.00379 0.00191 -0.15889 -0.07871 33 15 H 1S -0.24170 0.00376 0.00205 -0.15882 0.07882 34 16 H 1S 0.03847 -0.04046 0.00443 0.00873 -0.00180 21 22 23 24 25 V V V V V Eigenvalues -- 0.16946 0.17363 0.18257 0.20903 0.21340 1 1 C 1S 0.01158 0.25471 0.14207 0.01918 0.01380 2 1PX -0.04322 0.40705 0.26201 0.17437 0.15927 3 1PY -0.43489 0.04399 0.12538 -0.04996 -0.01453 4 1PZ 0.08185 0.14249 0.14917 -0.26759 -0.38571 5 2 C 1S -0.20440 -0.12855 -0.19098 -0.10845 -0.02820 6 1PX -0.07796 0.12090 -0.18700 -0.21436 -0.07793 7 1PY -0.25428 -0.23923 -0.08567 -0.21054 -0.07307 8 1PZ 0.23624 0.11055 0.29487 -0.10307 -0.15195 9 3 C 1S 0.20440 -0.12854 0.19098 0.10841 -0.02827 10 1PX -0.07800 -0.12092 -0.18701 -0.21434 0.07806 11 1PY 0.25427 -0.23926 0.08566 0.21053 -0.07319 12 1PZ 0.23623 -0.11055 0.29486 -0.10298 0.15198 13 4 C 1S -0.01157 0.25471 -0.14206 -0.01921 0.01382 14 1PX -0.04327 -0.40704 0.26200 0.17427 -0.15947 15 1PY 0.43490 0.04393 -0.12537 0.04999 -0.01455 16 1PZ 0.08182 -0.14255 0.14926 -0.26733 0.38587 17 5 C 1S -0.17027 -0.16449 0.10558 -0.05474 -0.03607 18 1PX -0.17947 -0.12862 0.29058 0.17609 -0.01784 19 1PY 0.22475 0.28742 -0.15670 0.03084 0.01942 20 1PZ -0.02126 0.02390 0.00936 0.03858 -0.08700 21 6 C 1S 0.17026 -0.16449 -0.10557 0.05465 -0.03622 22 1PX -0.17946 0.12859 0.29057 0.17617 0.01770 23 1PY -0.22475 0.28746 0.15672 -0.03085 0.01931 24 1PZ -0.02115 -0.02389 0.00921 0.03858 0.08696 25 7 H 1S 0.03364 -0.01095 -0.09415 0.23201 -0.12312 26 8 H 1S -0.11200 -0.03988 -0.18297 0.22336 0.18723 27 9 H 1S -0.03363 -0.01094 0.09415 -0.23203 -0.12300 28 10 H 1S 0.00869 0.10247 0.16296 -0.22850 -0.33420 29 11 H 1S -0.07346 0.06489 -0.00756 0.29030 0.34343 30 12 H 1S -0.00869 0.10245 -0.16301 0.22833 -0.33436 31 13 H 1S 0.07345 0.06492 0.00758 -0.29002 0.34364 32 14 H 1S 0.05038 -0.05812 -0.13517 -0.07778 0.02232 33 15 H 1S -0.05039 -0.05814 0.13516 0.07790 0.02242 34 16 H 1S 0.11198 -0.03989 0.18297 -0.22324 0.18733 26 27 28 29 30 V V V V V Eigenvalues -- 0.21870 0.22411 0.22838 0.23396 0.23762 1 1 C 1S -0.12648 0.04658 0.28325 -0.06823 0.03417 2 1PX 0.11451 -0.02593 -0.01755 0.02579 -0.19917 3 1PY -0.02089 0.04433 0.01978 0.15821 -0.03657 4 1PZ -0.08059 0.31897 -0.08139 0.14720 0.01522 5 2 C 1S -0.12869 -0.01840 -0.05131 0.03215 -0.14546 6 1PX 0.14950 -0.07333 0.01660 -0.13671 0.03988 7 1PY 0.21205 -0.23730 -0.08410 -0.07579 0.14677 8 1PZ 0.18883 -0.25264 0.02731 -0.23812 -0.06371 9 3 C 1S -0.12872 0.01834 0.05134 0.03215 0.14551 10 1PX -0.14944 -0.07342 0.01660 0.13670 0.03996 11 1PY 0.21194 0.23737 0.08409 -0.07570 -0.14681 12 1PZ -0.18875 -0.25273 0.02730 0.23813 -0.06362 13 4 C 1S -0.12648 -0.04659 -0.28323 -0.06828 -0.03426 14 1PX -0.11455 -0.02596 -0.01750 -0.02571 -0.19920 15 1PY -0.02090 -0.04438 -0.01978 0.15819 0.03663 16 1PZ 0.08055 0.31897 -0.08146 -0.14711 0.01506 17 5 C 1S -0.14888 0.04811 0.43896 -0.23781 -0.07851 18 1PX -0.10282 0.01326 -0.26822 -0.19636 0.32214 19 1PY -0.15987 -0.02605 0.01187 -0.16108 0.32293 20 1PZ -0.02449 -0.02542 -0.00996 0.01083 0.01680 21 6 C 1S -0.14894 -0.04809 -0.43894 -0.23782 0.07843 22 1PX 0.10278 0.01323 -0.26822 0.19623 0.32223 23 1PY -0.15989 0.02602 -0.01188 -0.16084 -0.32297 24 1PZ 0.02438 -0.02544 -0.01012 -0.01099 0.01660 25 7 H 1S 0.37426 0.27141 0.00140 -0.19439 -0.19184 26 8 H 1S -0.12413 0.26817 0.00984 0.19528 0.14830 27 9 H 1S 0.37438 -0.27125 -0.00142 -0.19445 0.19174 28 10 H 1S 0.03846 0.25031 -0.25818 0.18193 -0.06338 29 11 H 1S 0.21490 -0.23442 -0.16089 -0.03346 -0.16089 30 12 H 1S 0.03850 -0.25031 0.25822 0.18186 0.06355 31 13 H 1S 0.21492 0.23442 0.16082 -0.03342 0.16089 32 14 H 1S 0.28703 -0.02401 -0.21030 0.36695 -0.32552 33 15 H 1S 0.28705 0.02402 0.21027 0.36674 0.32564 34 16 H 1S -0.12402 -0.26823 -0.00988 0.19530 -0.14827 31 32 33 34 V V V V Eigenvalues -- 0.23943 0.24170 0.24413 0.24682 1 1 C 1S 0.37875 -0.10754 0.07019 0.30946 2 1PX -0.18804 -0.06599 -0.03342 -0.17659 3 1PY 0.04342 0.05307 -0.08494 0.02544 4 1PZ -0.09234 -0.01177 0.09176 -0.05271 5 2 C 1S -0.00636 0.38486 -0.36142 0.11583 6 1PX 0.05966 -0.00737 0.12254 0.05379 7 1PY -0.01810 -0.10897 0.09226 -0.10901 8 1PZ 0.08659 0.07689 -0.25039 0.03900 9 3 C 1S -0.00650 -0.38457 -0.36173 -0.11577 10 1PX -0.05965 -0.00724 -0.12254 0.05379 11 1PY -0.01810 0.10888 0.09234 0.10900 12 1PZ -0.08658 0.07676 0.25047 0.03894 13 4 C 1S 0.37883 0.10732 0.07020 -0.30943 14 1PX 0.18798 -0.06608 0.03333 -0.17659 15 1PY 0.04342 -0.05300 -0.08497 -0.02544 16 1PZ 0.09235 -0.01183 -0.09179 -0.05262 17 5 C 1S -0.14750 0.06168 0.04997 -0.23661 18 1PX -0.14458 0.09725 0.04308 0.23040 19 1PY -0.02915 0.23133 0.03678 -0.20090 20 1PZ -0.02356 0.01049 0.02341 0.01832 21 6 C 1S -0.14753 -0.06170 0.04997 0.23660 22 1PX 0.14466 0.09727 -0.04295 0.23039 23 1PY -0.02931 -0.23136 0.03661 0.20092 24 1PZ 0.02348 0.01036 -0.02337 0.01841 25 7 H 1S 0.04527 0.29722 0.25478 0.10263 26 8 H 1S -0.05742 -0.31241 0.41645 -0.10809 27 9 H 1S 0.04518 -0.29747 0.25456 -0.10266 28 10 H 1S -0.34413 0.04477 -0.00537 -0.25758 29 11 H 1S -0.30941 0.03056 -0.10584 -0.25757 30 12 H 1S -0.34415 -0.04455 -0.00533 0.25748 31 13 H 1S -0.30944 -0.03040 -0.10581 0.25763 32 14 H 1S 0.18897 -0.24408 -0.07399 0.18783 33 15 H 1S 0.18914 0.24411 -0.07381 -0.18782 34 16 H 1S -0.05733 0.31212 0.41673 0.10801 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08176 2 1PX -0.04520 1.05375 3 1PY -0.00927 -0.00678 0.98991 4 1PZ -0.01067 -0.02101 0.01995 1.13077 5 2 C 1S 0.20017 0.24386 -0.34582 0.11789 1.08550 6 1PX -0.21017 -0.13411 0.33466 -0.12113 -0.01503 7 1PY 0.36600 0.36023 -0.45923 0.18547 -0.03554 8 1PZ -0.12916 -0.12675 0.19234 0.00722 0.02748 9 3 C 1S -0.00372 -0.00568 0.00298 0.00951 0.20061 10 1PX 0.00561 0.01582 -0.01826 -0.00456 -0.40146 11 1PY -0.00607 0.00742 0.01371 -0.01157 0.01658 12 1PZ 0.01208 -0.00723 -0.00462 0.00093 0.18174 13 4 C 1S -0.01994 -0.02069 -0.00821 -0.00414 -0.00372 14 1PX 0.02069 0.02057 0.00835 0.00451 0.00568 15 1PY -0.00821 -0.00835 -0.02744 0.00057 0.00298 16 1PZ 0.00414 0.00451 -0.00057 0.00469 -0.00951 17 5 C 1S 0.00064 -0.00967 -0.00126 0.00114 -0.02269 18 1PX 0.00821 0.02024 0.02484 0.00460 0.00739 19 1PY 0.00950 -0.00432 0.01302 0.00016 0.01465 20 1PZ 0.00393 0.01090 -0.00427 -0.07084 -0.01530 21 6 C 1S 0.23080 0.28231 0.39316 0.03089 -0.00004 22 1PX -0.21608 -0.15601 -0.34597 -0.03044 -0.00431 23 1PY -0.37401 -0.38493 -0.46661 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12 13 14 15 11 1PY 1.03960 12 1PZ -0.03515 1.11261 13 4 C 1S 0.36601 0.12917 1.08176 14 1PX -0.36019 -0.12674 0.04520 1.05376 15 1PY -0.45928 -0.19237 -0.00927 0.00679 0.98991 16 1PZ -0.18551 0.00721 0.01069 -0.02103 -0.01992 17 5 C 1S -0.00628 0.00628 0.23080 -0.28232 0.39315 18 1PX -0.01221 0.00397 0.21610 -0.15605 0.34600 19 1PY 0.01738 0.00014 -0.37400 0.38494 -0.46656 20 1PZ -0.00774 -0.00844 0.01541 -0.02510 0.02615 21 6 C 1S -0.01597 -0.01129 0.00064 0.00967 -0.00126 22 1PX -0.01601 -0.00227 -0.00822 0.02024 -0.02484 23 1PY 0.00095 0.01015 0.00950 0.00432 0.01302 24 1PZ 0.01872 0.00683 -0.00392 0.01088 0.00431 25 7 H 1S -0.68734 0.25565 -0.01011 0.01047 0.00309 26 8 H 1S 0.00614 -0.00809 -0.00900 0.00385 0.01293 27 9 H 1S -0.00663 -0.00638 0.03533 -0.03327 -0.05111 28 10 H 1S 0.00536 0.00143 0.00074 -0.00045 0.00325 29 11 H 1S -0.00132 0.01729 0.00648 -0.00513 -0.00096 30 12 H 1S -0.00110 -0.00843 0.50237 0.25379 -0.10171 31 13 H 1S -0.00844 -0.00448 0.50835 0.66926 0.08168 32 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0.00171 34 16 H 1S 0.00803 -0.00160 -0.00378 0.00189 0.00795 21 22 23 24 25 21 6 C 1S 1.10971 22 1PX -0.04117 0.99959 23 1PY 0.04520 -0.03500 1.02898 24 1PZ -0.00061 0.00124 -0.00288 1.01836 25 7 H 1S 0.00967 0.00075 -0.00545 -0.00489 0.87797 26 8 H 1S -0.00160 0.00378 0.00189 -0.00795 -0.00654 27 9 H 1S 0.03627 -0.02945 -0.04841 0.00416 -0.00373 28 10 H 1S -0.00015 0.00176 0.00216 -0.04105 0.00232 29 11 H 1S -0.00584 -0.00458 0.00487 0.02945 -0.01137 30 12 H 1S 0.01568 0.02779 0.00027 -0.10744 -0.01439 31 13 H 1S 0.02909 0.03372 0.00072 0.08183 0.00502 32 14 H 1S -0.01953 -0.01720 0.00671 -0.00164 -0.01101 33 15 H 1S 0.56867 -0.41799 0.68293 -0.02992 0.00894 34 16 H 1S 0.00057 0.00331 -0.00145 -0.00953 0.01557 26 27 28 29 30 26 8 H 1S 0.86757 27 9 H 1S 0.01557 0.87796 28 10 H 1S 0.06109 -0.01439 0.86095 29 11 H 1S -0.01284 0.00502 0.02183 0.86747 30 12 H 1S 0.01037 0.00232 -0.01257 0.01106 0.86095 31 13 H 1S 0.00578 -0.01137 0.01106 -0.00072 0.02183 32 14 H 1S -0.00044 0.00894 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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 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10971 22 1PX 0.00000 0.99959 23 1PY 0.00000 0.00000 1.02898 24 1PZ 0.00000 0.00000 0.00000 1.01836 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.87797 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86757 27 9 H 1S 0.00000 0.87796 28 10 H 1S 0.00000 0.00000 0.86095 29 11 H 1S 0.00000 0.00000 0.00000 0.86747 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86095 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 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86747 32 14 H 1S 0.00000 0.86797 33 15 H 1S 0.00000 0.00000 0.86797 34 16 H 1S 0.00000 0.00000 0.00000 0.86757 Gross orbital populations: 1 1 1 C 1S 1.08176 2 1PX 1.05375 3 1PY 0.98991 4 1PZ 1.13077 5 2 C 1S 1.08550 6 1PX 1.00755 7 1PY 1.03961 8 1PZ 1.11261 9 3 C 1S 1.08550 10 1PX 1.00755 11 1PY 1.03960 12 1PZ 1.11261 13 4 C 1S 1.08176 14 1PX 1.05376 15 1PY 0.98991 16 1PZ 1.13076 17 5 C 1S 1.10971 18 1PX 0.99959 19 1PY 1.02898 20 1PZ 1.01835 21 6 C 1S 1.10971 22 1PX 0.99959 23 1PY 1.02898 24 1PZ 1.01836 25 7 H 1S 0.87797 26 8 H 1S 0.86757 27 9 H 1S 0.87796 28 10 H 1S 0.86095 29 11 H 1S 0.86747 30 12 H 1S 0.86095 31 13 H 1S 0.86747 32 14 H 1S 0.86797 33 15 H 1S 0.86797 34 16 H 1S 0.86757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256201 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245261 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245258 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256200 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156627 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156628 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877965 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867571 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877963 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860947 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867467 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860948 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867466 0.000000 0.000000 0.000000 14 H 0.000000 0.867967 0.000000 0.000000 15 H 0.000000 0.000000 0.867966 0.000000 16 H 0.000000 0.000000 0.000000 0.867565 Mulliken charges: 1 1 C -0.256201 2 C -0.245261 3 C -0.245258 4 C -0.256200 5 C -0.156627 6 C -0.156628 7 H 0.122035 8 H 0.132429 9 H 0.122037 10 H 0.139053 11 H 0.132533 12 H 0.139052 13 H 0.132534 14 H 0.132033 15 H 0.132034 16 H 0.132435 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015385 2 C 0.009205 3 C 0.009212 4 C 0.015386 5 C -0.024594 6 C -0.024594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3722 Z= 0.0007 Tot= 0.3722 N-N= 1.464406875097D+02 E-N=-2.509561221239D+02 KE=-2.116778046298D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074179 -1.102614 2 O -0.949934 -0.977669 3 O -0.943755 -0.961608 4 O -0.789547 -0.799999 5 O -0.765571 -0.783392 6 O -0.643670 -0.666759 7 O -0.613933 -0.609330 8 O -0.552664 -0.577875 9 O -0.528765 -0.535156 10 O -0.508159 -0.473760 11 O -0.486574 -0.479542 12 O -0.478267 -0.493993 13 O -0.472638 -0.473705 14 O -0.418420 -0.440368 15 O -0.411937 -0.427117 16 O -0.401296 -0.410088 17 O -0.345612 -0.370916 18 V 0.055750 -0.251843 19 V 0.151700 -0.185187 20 V 0.153764 -0.180245 21 V 0.169460 -0.180517 22 V 0.173634 -0.189206 23 V 0.182571 -0.194452 24 V 0.209035 -0.223897 25 V 0.213398 -0.229216 26 V 0.218695 -0.234946 27 V 0.224109 -0.217976 28 V 0.228385 -0.225553 29 V 0.233963 -0.211870 30 V 0.237621 -0.187424 31 V 0.239429 -0.235692 32 V 0.241697 -0.235121 33 V 0.244134 -0.229692 34 V 0.246819 -0.202464 Total kinetic energy from orbitals=-2.116778046298D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C6H10|AD5215|01-Dec-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine gfprint po p=full||Title Card Required||0,1|C,-3.3351657553,-1.0084674124,-0.0125 196419|C,-1.7984819855,-1.0006749716,0.0254736352|C,-1.2576844302,0.43 50959432,-0.0098005693|C,-1.7816764684,1.247446741,1.1853598078|C,-3.2 468392038,1.0319211387,1.4289918331|C,-3.9382314383,0.0147389616,0.905 0221625|H,-0.1529401109,0.4281905684,-0.0085884623|H,-1.4482184038,-1. 5071411787,0.9454174938|H,-1.3951409653,-1.5826289904,-0.822556868|H,- 3.6871607513,-0.8085554353,-1.0465177551|H,-3.709903994,-2.0184009515, 0.2465696618|H,-1.2246175685,0.9672609306,2.104163117|H,-1.5783467191, 2.3243528882,1.022726751|H,-3.7148903841,1.7628321345,2.0858871109|H,- 4.9992898974,-0.1194533346,1.1074152839|H,-1.5650921842,0.9248630881,- 0.9537914405||Version=EM64W-G09RevD.01|State=1-A|HF=-0.006185|RMSD=4.5 74e-009|RMSF=3.151e-005|Dipole=0.1209117,-0.0473403,-0.0676545|PG=C01 [X(C6H10)]||@ THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 4 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 01 15:20:02 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\pdt_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.3351657553,-1.0084674124,-0.0125196419 C,0,-1.7984819855,-1.0006749716,0.0254736352 C,0,-1.2576844302,0.4350959432,-0.0098005693 C,0,-1.7816764684,1.247446741,1.1853598078 C,0,-3.2468392038,1.0319211387,1.4289918331 C,0,-3.9382314383,0.0147389616,0.9050221625 H,0,-0.1529401109,0.4281905684,-0.0085884623 H,0,-1.4482184038,-1.5071411787,0.9454174938 H,0,-1.3951409653,-1.5826289904,-0.822556868 H,0,-3.6871607513,-0.8085554353,-1.0465177551 H,0,-3.709903994,-2.0184009515,0.2465696618 H,0,-1.2246175685,0.9672609306,2.104163117 H,0,-1.5783467191,2.3243528882,1.022726751 H,0,-3.7148903841,1.7628321345,2.0858871109 H,0,-4.9992898974,-0.1194533346,1.1074152839 H,0,-1.5650921842,0.9248630881,-0.9537914405 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5372 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5008 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1104 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.1079 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5346 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.107 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.1048 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5372 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1048 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.107 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5008 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.1104 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.1079 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3369 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.5273 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.8157 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.692 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 108.6126 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 110.0341 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 105.941 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.8826 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.5435 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 110.08 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.6109 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 110.2751 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 106.3425 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.881 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 110.2741 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 109.6127 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 110.0795 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 109.5446 calculate D2E/DX2 analytically ! ! A18 A(7,3,16) 106.3429 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 112.5259 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 109.8151 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 109.6932 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 108.6139 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 110.0335 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 105.9413 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 123.4026 calculate D2E/DX2 analytically ! ! A26 A(4,5,14) 114.9177 calculate D2E/DX2 analytically ! ! A27 A(6,5,14) 121.6724 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 123.4032 calculate D2E/DX2 analytically ! ! A29 A(1,6,15) 114.9178 calculate D2E/DX2 analytically ! ! A30 A(5,6,15) 121.6724 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -44.1964 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 76.9091 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -166.4969 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 76.9171 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -161.9773 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) -45.3833 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -167.041 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) -45.9354 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,9) 70.6586 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 15.939 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,15) -164.9815 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,5) -105.86 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,15) 73.2195 calculate D2E/DX2 analytically ! ! D14 D(11,1,6,5) 138.5914 calculate D2E/DX2 analytically ! ! D15 D(11,1,6,15) -42.3291 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 59.281 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) -178.5346 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,16) -61.7862 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -61.7847 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,7) 60.3997 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,16) 177.148 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,4) -178.5322 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,7) -56.3478 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,16) 60.4006 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -44.2072 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,12) 76.9067 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) -167.0508 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,5) -166.505 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,12) -45.3911 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,13) 70.6514 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,5) 76.9001 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,12) -161.986 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,13) -45.9434 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 15.9507 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,14) -165.0203 calculate D2E/DX2 analytically ! ! D36 D(12,4,5,6) -105.8476 calculate D2E/DX2 analytically ! ! D37 D(12,4,5,14) 73.1814 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 138.6031 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,14) -42.3679 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) -1.5098 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,15) 179.4711 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,1) 179.5249 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,15) 0.5058 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 -3.335166 -1.008467 -0.012520 2 6 0 -1.798482 -1.000675 0.025474 3 6 0 -1.257684 0.435096 -0.009801 4 6 0 -1.781676 1.247447 1.185360 5 6 0 -3.246839 1.031921 1.428992 6 6 0 -3.938231 0.014739 0.905022 7 1 0 -0.152940 0.428191 -0.008588 8 1 0 -1.448218 -1.507141 0.945417 9 1 0 -1.395141 -1.582629 -0.822557 10 1 0 -3.687161 -0.808555 -1.046518 11 1 0 -3.709904 -2.018401 0.246570 12 1 0 -1.224618 0.967261 2.104163 13 1 0 -1.578347 2.324353 1.022727 14 1 0 -3.714890 1.762832 2.085887 15 1 0 -4.999290 -0.119453 1.107415 16 1 0 -1.565092 0.924863 -0.953791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537173 0.000000 3 C 2.529785 1.534648 0.000000 4 C 2.989547 2.529757 1.537169 0.000000 5 C 2.499788 2.863398 2.526472 1.500836 0.000000 6 C 1.500841 2.526499 2.863378 2.499777 1.336872 7 H 3.491498 2.179593 1.104767 2.179329 3.464584 8 H 2.174141 1.107018 2.172793 2.785053 3.148923 9 H 2.179339 1.104767 2.179606 3.491485 3.915882 10 H 1.110413 2.180180 2.919556 3.583196 3.115989 11 H 1.107936 2.176737 3.478326 3.907064 3.304091 12 H 3.583052 2.919425 2.180169 1.110414 2.132936 13 H 3.907152 3.478331 2.176747 1.107935 2.149255 14 H 3.496799 3.943970 3.491798 2.194057 1.088492 15 H 2.194062 3.491750 3.944022 3.496788 2.121358 16 H 2.785125 2.172816 1.107019 2.174152 2.918457 6 7 8 9 10 6 C 0.000000 7 H 3.915872 0.000000 8 H 2.918547 2.516621 0.000000 9 H 3.464596 2.499801 1.770381 0.000000 10 H 2.132922 3.885557 3.077124 2.429548 0.000000 11 H 2.149268 4.324686 2.421775 2.586708 1.770965 12 H 3.115917 2.429570 2.741415 3.885448 4.375435 13 H 3.304123 2.586663 3.834483 4.324713 4.306273 14 H 2.121356 4.342302 4.138985 5.003238 4.052748 15 H 1.088492 5.003247 3.816023 4.342300 2.614569 16 H 3.148858 1.770386 3.087928 2.516669 2.741626 11 12 13 14 15 11 H 0.000000 12 H 4.305982 0.000000 13 H 4.899537 1.770968 0.000000 14 H 4.204859 2.614331 2.451619 0.000000 15 H 2.451443 4.052481 4.205022 2.479937 0.000000 16 H 3.834565 3.077143 2.421853 3.816211 4.139189 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490398 0.054292 -0.114391 2 6 0 -0.701038 -1.193956 0.311862 3 6 0 0.701138 -1.193900 -0.311874 4 6 0 1.490379 0.054397 0.114439 5 6 0 0.666960 1.307190 0.043714 6 6 0 -0.667039 1.307141 -0.043887 7 1 0 1.249814 -2.107413 -0.020399 8 1 0 -0.616813 -1.219907 1.415366 9 1 0 -1.249654 -2.107511 0.020403 10 1 0 -1.858212 -0.070000 -1.154719 11 1 0 -2.394441 0.158167 0.517620 12 1 0 1.858023 -0.069836 1.154834 13 1 0 2.394520 0.158296 -0.517427 14 1 0 1.236932 2.233576 0.085598 15 1 0 -1.237126 2.233490 -0.085065 16 1 0 0.616948 -1.219850 -1.415382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7106432 4.5416968 2.5445844 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.816443745205 0.102596629325 -0.216167730381 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.324770284068 -2.256248953384 0.589332927314 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 C3 Shell 3 SP 6 bf 9 - 12 1.324958657529 -2.256143890726 -0.589356969252 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 C4 Shell 4 SP 6 bf 13 - 16 2.816407914482 0.102795976315 0.216257424118 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 C5 Shell 5 SP 6 bf 17 - 20 1.260371348236 2.470230503685 0.082608037896 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 C6 Shell 6 SP 6 bf 21 - 24 -1.260521178618 2.470139192951 -0.082934887047 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 2.361806002269 -3.982432990115 -0.038547642954 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 H8 Shell 8 S 6 bf 26 - 26 -1.165607655596 -2.305290097306 2.674654003616 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 H9 Shell 9 S 6 bf 27 - 27 -2.361503145719 -3.982618358023 0.038556466146 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -3.511510866691 -0.132281729927 -2.182102333833 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 29 - 29 -4.524837939486 0.298891409972 0.978159479605 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 H12 Shell 12 S 6 bf 30 - 30 3.511154892086 -0.131970714624 2.182319299357 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 4.524986550378 0.299136890623 -0.977794708310 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 2.337462398563 4.220847165628 0.161756717494 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 H15 Shell 15 S 6 bf 33 - 33 -2.337829222912 4.220683541844 -0.160750160752 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 1.165862712976 -2.305181867070 -2.674683936252 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4406875097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 1\pdt_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618500035850E-02 A.U. after 2 cycles NFock= 1 Conv=0.87D-09 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07418 -0.94993 -0.94375 -0.78955 -0.76557 Alpha occ. eigenvalues -- -0.64367 -0.61393 -0.55266 -0.52877 -0.50816 Alpha occ. eigenvalues -- -0.48657 -0.47827 -0.47264 -0.41842 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34561 Alpha virt. eigenvalues -- 0.05575 0.15170 0.15376 0.16946 0.17363 Alpha virt. eigenvalues -- 0.18257 0.20903 0.21340 0.21870 0.22411 Alpha virt. eigenvalues -- 0.22838 0.23396 0.23762 0.23943 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07418 -0.94993 -0.94375 -0.78955 -0.76557 1 1 C 1S 0.35176 0.47038 0.01428 0.37327 -0.06236 2 1PX 0.09825 -0.01249 0.01794 -0.14532 0.01420 3 1PY -0.01017 0.00209 0.18627 0.02902 -0.26161 4 1PZ 0.01704 0.01383 -0.01429 -0.02720 0.08781 5 2 C 1S 0.37245 0.22645 -0.36351 -0.20712 0.36618 6 1PX 0.04599 -0.15030 -0.06393 -0.15561 -0.16484 7 1PY 0.07606 0.07420 0.06407 0.15984 -0.05114 8 1PZ -0.04217 -0.00837 0.02666 -0.00497 0.11781 9 3 C 1S 0.37245 -0.22646 -0.36350 -0.20713 -0.36618 10 1PX -0.04599 -0.15029 0.06393 0.15559 -0.16485 11 1PY 0.07606 -0.07421 0.06408 0.15986 0.05112 12 1PZ 0.04218 -0.00837 -0.02666 0.00498 0.11780 13 4 C 1S 0.35178 -0.47037 0.01429 0.37328 0.06234 14 1PX -0.09825 -0.01249 -0.01795 0.14532 0.01418 15 1PY -0.01018 -0.00208 0.18627 0.02904 0.26161 16 1PZ -0.01704 0.01383 0.01429 0.02721 0.08781 17 5 C 1S 0.33884 -0.20503 0.45365 -0.18038 0.25650 18 1PX -0.06332 -0.16364 -0.13823 0.22763 0.18878 19 1PY -0.09560 0.08121 0.05782 -0.17468 0.01227 20 1PZ -0.00414 -0.00988 -0.00662 0.01881 0.04220 21 6 C 1S 0.33884 0.20505 0.45364 -0.18039 -0.25650 22 1PX 0.06333 -0.16364 0.13822 -0.22761 0.18879 23 1PY -0.09559 -0.08122 0.05783 -0.17470 -0.01223 24 1PZ 0.00418 -0.00984 0.00667 -0.01882 0.04215 25 7 H 1S 0.13757 -0.11153 -0.18051 -0.12501 -0.22123 26 8 H 1S 0.15400 0.08949 -0.15309 -0.10282 0.22756 27 9 H 1S 0.13757 0.11153 -0.18051 -0.12500 0.22124 28 10 H 1S 0.13934 0.20673 -0.00155 0.20597 -0.06212 29 11 H 1S 0.12828 0.22264 0.00402 0.22800 -0.01978 30 12 H 1S 0.13936 -0.20673 -0.00154 0.20597 0.06212 31 13 H 1S 0.12828 -0.22263 0.00402 0.22801 0.01977 32 14 H 1S 0.10641 -0.10337 0.19802 -0.09721 0.18350 33 15 H 1S 0.10641 0.10338 0.19802 -0.09722 -0.18348 34 16 H 1S 0.15399 -0.08949 -0.15308 -0.10283 -0.22756 6 7 8 9 10 O O O O O Eigenvalues -- -0.64367 -0.61393 -0.55266 -0.52877 -0.50816 1 1 C 1S -0.16409 0.00408 -0.11735 -0.00858 0.02497 2 1PX 0.11771 -0.31394 0.20600 -0.04361 -0.11099 3 1PY 0.16409 -0.00023 -0.06483 -0.06002 -0.30180 4 1PZ 0.19091 -0.01224 -0.25315 0.44373 -0.10566 5 2 C 1S 0.13332 0.01379 0.12671 0.00853 -0.04561 6 1PX 0.06064 -0.12894 -0.14900 -0.20570 -0.30967 7 1PY -0.05479 -0.26597 -0.16455 0.14191 -0.02798 8 1PZ 0.29154 0.03621 -0.23904 0.26228 -0.05519 9 3 C 1S -0.13332 0.01387 -0.12672 0.00854 -0.04559 10 1PX 0.06065 0.12897 -0.14890 0.20571 0.30977 11 1PY 0.05474 -0.26602 0.16441 0.14193 -0.02798 12 1PZ 0.29154 -0.03627 -0.23906 -0.26224 0.05540 13 4 C 1S 0.16409 0.00401 0.11735 -0.00857 0.02494 14 1PX 0.11779 0.31387 0.20613 0.04359 0.11096 15 1PY -0.16409 -0.00018 0.06484 -0.06001 -0.30186 16 1PZ 0.19093 0.01228 -0.25314 -0.44371 0.10559 17 5 C 1S -0.25446 0.01579 -0.14194 -0.00063 -0.00384 18 1PX -0.17407 0.18388 -0.06972 -0.06644 -0.46460 19 1PY -0.09992 0.36187 -0.11034 0.01697 0.04219 20 1PZ 0.06531 0.01107 -0.15674 -0.08701 -0.01324 21 6 C 1S 0.25444 0.01569 0.14200 -0.00067 -0.00387 22 1PX -0.17414 -0.18386 -0.06970 0.06647 0.46463 23 1PY 0.10002 0.36181 0.11036 0.01705 0.04216 24 1PZ 0.06537 -0.01092 -0.15669 0.08699 0.01299 25 7 H 1S -0.02313 0.19005 -0.25647 -0.05763 0.11947 26 8 H 1S 0.25375 0.03057 -0.11168 0.17194 -0.07809 27 9 H 1S 0.02317 0.18999 0.25657 -0.05764 0.11936 28 10 H 1S -0.22970 0.08180 0.06682 -0.28348 0.13591 29 11 H 1S -0.05860 0.16968 -0.28152 0.20102 0.01259 30 12 H 1S 0.22972 0.08175 -0.06682 -0.28349 0.13583 31 13 H 1S 0.05865 0.16961 0.28159 0.20096 0.01260 32 14 H 1S -0.23646 0.27354 -0.17111 -0.01765 -0.16163 33 15 H 1S 0.23656 0.27344 0.17108 -0.01760 -0.16170 34 16 H 1S -0.25374 0.03065 0.11168 0.17193 -0.07824 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47827 -0.47264 -0.41842 -0.41194 1 1 C 1S 0.01577 -0.01651 0.09651 -0.01736 0.03022 2 1PX 0.04430 0.01506 0.45976 0.16625 0.29130 3 1PY -0.32307 -0.09565 -0.00651 -0.00868 -0.07671 4 1PZ -0.03131 0.35510 0.04831 -0.24069 0.11472 5 2 C 1S 0.06609 -0.01059 0.04032 -0.03223 0.00501 6 1PX 0.09565 -0.15588 -0.00844 -0.27642 -0.36235 7 1PY 0.39116 0.03097 0.28864 0.04191 0.00623 8 1PZ -0.08601 -0.31725 -0.03451 0.38993 -0.24476 9 3 C 1S 0.06609 0.01044 -0.04032 -0.03223 0.00501 10 1PX -0.09600 -0.15551 -0.00838 0.27644 0.36237 11 1PY 0.39110 -0.03168 -0.28865 0.04205 0.00625 12 1PZ 0.08537 -0.31738 -0.03458 -0.38992 0.24481 13 4 C 1S 0.01581 0.01649 -0.09652 -0.01735 0.03022 14 1PX -0.04417 0.01507 0.45975 -0.16629 -0.29128 15 1PY -0.32288 0.09609 0.00657 -0.00879 -0.07672 16 1PZ 0.03187 0.35510 0.04830 0.24063 -0.11485 17 5 C 1S -0.07103 -0.03471 -0.04222 0.00508 0.02505 18 1PX 0.04384 -0.03548 -0.00537 0.11831 0.23170 19 1PY 0.33640 -0.07425 0.28136 -0.00754 -0.03077 20 1PZ 0.00866 0.26871 0.01380 0.06575 -0.00277 21 6 C 1S -0.07095 0.03477 0.04223 0.00510 0.02504 22 1PX -0.04394 -0.03514 -0.00535 -0.11835 -0.23170 23 1PY 0.33651 0.07359 -0.28141 -0.00763 -0.03077 24 1PZ -0.00810 0.26876 0.01375 -0.06568 0.00297 25 7 H 1S -0.23265 -0.09846 0.15551 -0.01653 0.20831 26 8 H 1S -0.02958 -0.24704 -0.01062 0.29075 -0.23050 27 9 H 1S -0.23244 0.09894 -0.15550 -0.01646 0.20828 28 10 H 1S 0.04707 -0.25442 -0.09895 0.14004 -0.15127 29 11 H 1S -0.05377 0.12923 -0.21921 -0.23898 -0.13746 30 12 H 1S 0.04748 0.25440 0.09888 0.14003 -0.15134 31 13 H 1S -0.05390 -0.12916 0.21924 -0.23897 -0.13741 32 14 H 1S 0.19563 -0.07683 0.16554 0.05362 0.10154 33 15 H 1S 0.19577 0.07640 -0.16556 0.05355 0.10155 34 16 H 1S -0.02909 0.24705 0.01066 0.29075 -0.23054 16 17 18 19 20 O O V V V Eigenvalues -- -0.40130 -0.34561 0.05575 0.15170 0.15376 1 1 C 1S 0.00212 -0.00038 0.00800 -0.01869 0.11415 2 1PX 0.00708 0.01545 0.00964 -0.01689 0.23309 3 1PY 0.38144 -0.00588 -0.01536 0.47157 -0.17666 4 1PZ 0.03452 -0.21404 -0.01013 -0.06425 0.06428 5 2 C 1S -0.01653 -0.00370 -0.02057 0.11117 0.05666 6 1PX 0.00510 0.04039 0.01803 -0.13090 0.54888 7 1PY -0.33762 -0.03794 -0.03036 0.30825 -0.19269 8 1PZ -0.04194 0.04011 0.01118 -0.08391 -0.09606 9 3 C 1S 0.01654 0.00368 -0.02056 0.11113 -0.05675 10 1PX 0.00504 0.04029 -0.01799 0.13128 0.54877 11 1PY 0.33762 0.03790 -0.03033 0.30839 0.19249 12 1PZ -0.04184 0.04007 -0.01118 0.08384 -0.09610 13 4 C 1S -0.00212 0.00037 0.00794 -0.01877 -0.11412 14 1PX 0.00714 0.01558 -0.00955 0.01702 0.23302 15 1PY -0.38144 0.00587 -0.01546 0.47169 0.17634 16 1PZ 0.03441 -0.21403 0.01014 0.06430 0.06427 17 5 C 1S -0.00560 -0.00038 0.00109 -0.09772 0.01337 18 1PX -0.02667 -0.03996 0.04919 -0.10114 0.11277 19 1PY 0.33267 -0.00755 -0.00014 0.27042 -0.02622 20 1PZ 0.03173 0.62640 -0.68990 -0.03739 -0.00037 21 6 C 1S 0.00559 0.00027 0.00089 -0.09774 -0.01331 22 1PX -0.02661 -0.03969 -0.04901 0.10120 0.11272 23 1PY -0.33269 0.00737 -0.00031 0.27044 0.02606 24 1PZ 0.03166 0.62642 0.68991 0.03744 -0.00049 25 7 H 1S -0.24243 -0.00106 -0.00178 0.14611 -0.08001 26 8 H 1S -0.03855 0.04049 0.00443 0.00873 0.00180 27 9 H 1S 0.24245 0.00103 -0.00176 0.14617 0.07990 28 10 H 1S -0.06514 0.18923 0.11215 0.00746 0.03376 29 11 H 1S 0.04345 -0.13317 -0.08198 -0.01073 0.13898 30 12 H 1S 0.06505 -0.18921 0.11216 0.00741 -0.03376 31 13 H 1S -0.04335 0.13323 -0.08198 -0.01080 -0.13895 32 14 H 1S 0.24169 -0.00379 0.00191 -0.15889 -0.07871 33 15 H 1S -0.24170 0.00376 0.00205 -0.15882 0.07882 34 16 H 1S 0.03847 -0.04046 0.00443 0.00873 -0.00180 21 22 23 24 25 V V V V V Eigenvalues -- 0.16946 0.17363 0.18257 0.20903 0.21340 1 1 C 1S 0.01158 0.25471 0.14207 0.01918 0.01380 2 1PX -0.04322 0.40705 0.26201 0.17437 0.15927 3 1PY -0.43489 0.04399 0.12538 -0.04996 -0.01453 4 1PZ 0.08185 0.14249 0.14917 -0.26759 -0.38571 5 2 C 1S -0.20440 -0.12855 -0.19098 -0.10845 -0.02820 6 1PX -0.07796 0.12090 -0.18700 -0.21436 -0.07793 7 1PY -0.25428 -0.23923 -0.08567 -0.21054 -0.07307 8 1PZ 0.23624 0.11055 0.29487 -0.10307 -0.15195 9 3 C 1S 0.20440 -0.12854 0.19098 0.10841 -0.02827 10 1PX -0.07800 -0.12092 -0.18701 -0.21434 0.07806 11 1PY 0.25427 -0.23926 0.08566 0.21053 -0.07319 12 1PZ 0.23623 -0.11055 0.29486 -0.10298 0.15198 13 4 C 1S -0.01157 0.25471 -0.14206 -0.01921 0.01382 14 1PX -0.04327 -0.40704 0.26200 0.17427 -0.15947 15 1PY 0.43490 0.04393 -0.12537 0.04999 -0.01455 16 1PZ 0.08182 -0.14255 0.14926 -0.26733 0.38587 17 5 C 1S -0.17027 -0.16449 0.10558 -0.05474 -0.03607 18 1PX -0.17947 -0.12862 0.29058 0.17609 -0.01784 19 1PY 0.22475 0.28742 -0.15670 0.03084 0.01942 20 1PZ -0.02126 0.02390 0.00936 0.03858 -0.08700 21 6 C 1S 0.17026 -0.16449 -0.10557 0.05465 -0.03622 22 1PX -0.17946 0.12859 0.29057 0.17617 0.01770 23 1PY -0.22475 0.28746 0.15672 -0.03085 0.01931 24 1PZ -0.02115 -0.02389 0.00921 0.03858 0.08696 25 7 H 1S 0.03364 -0.01095 -0.09415 0.23201 -0.12312 26 8 H 1S -0.11200 -0.03988 -0.18297 0.22336 0.18723 27 9 H 1S -0.03363 -0.01094 0.09415 -0.23203 -0.12300 28 10 H 1S 0.00869 0.10247 0.16296 -0.22850 -0.33420 29 11 H 1S -0.07346 0.06489 -0.00756 0.29030 0.34343 30 12 H 1S -0.00869 0.10245 -0.16301 0.22833 -0.33436 31 13 H 1S 0.07345 0.06492 0.00758 -0.29002 0.34364 32 14 H 1S 0.05038 -0.05812 -0.13517 -0.07778 0.02232 33 15 H 1S -0.05039 -0.05814 0.13516 0.07790 0.02242 34 16 H 1S 0.11198 -0.03989 0.18297 -0.22324 0.18733 26 27 28 29 30 V V V V V Eigenvalues -- 0.21870 0.22411 0.22838 0.23396 0.23762 1 1 C 1S -0.12648 0.04658 0.28325 -0.06823 0.03417 2 1PX 0.11451 -0.02593 -0.01755 0.02579 -0.19917 3 1PY -0.02089 0.04433 0.01978 0.15821 -0.03657 4 1PZ -0.08059 0.31897 -0.08139 0.14720 0.01522 5 2 C 1S -0.12869 -0.01840 -0.05131 0.03215 -0.14546 6 1PX 0.14950 -0.07333 0.01660 -0.13671 0.03988 7 1PY 0.21205 -0.23730 -0.08410 -0.07579 0.14677 8 1PZ 0.18883 -0.25264 0.02731 -0.23812 -0.06371 9 3 C 1S -0.12872 0.01834 0.05134 0.03215 0.14551 10 1PX -0.14944 -0.07342 0.01660 0.13670 0.03996 11 1PY 0.21194 0.23737 0.08409 -0.07570 -0.14681 12 1PZ -0.18875 -0.25273 0.02730 0.23813 -0.06362 13 4 C 1S -0.12648 -0.04659 -0.28323 -0.06828 -0.03426 14 1PX -0.11455 -0.02596 -0.01750 -0.02571 -0.19920 15 1PY -0.02090 -0.04438 -0.01978 0.15819 0.03663 16 1PZ 0.08055 0.31897 -0.08146 -0.14711 0.01506 17 5 C 1S -0.14888 0.04811 0.43896 -0.23781 -0.07851 18 1PX -0.10282 0.01326 -0.26822 -0.19636 0.32214 19 1PY -0.15987 -0.02605 0.01187 -0.16108 0.32293 20 1PZ -0.02449 -0.02542 -0.00996 0.01083 0.01680 21 6 C 1S -0.14894 -0.04809 -0.43894 -0.23782 0.07843 22 1PX 0.10278 0.01323 -0.26822 0.19623 0.32223 23 1PY -0.15989 0.02602 -0.01188 -0.16084 -0.32297 24 1PZ 0.02438 -0.02544 -0.01012 -0.01099 0.01660 25 7 H 1S 0.37426 0.27141 0.00140 -0.19439 -0.19184 26 8 H 1S -0.12413 0.26817 0.00984 0.19528 0.14830 27 9 H 1S 0.37438 -0.27125 -0.00142 -0.19445 0.19174 28 10 H 1S 0.03846 0.25031 -0.25818 0.18193 -0.06338 29 11 H 1S 0.21490 -0.23442 -0.16088 -0.03346 -0.16089 30 12 H 1S 0.03850 -0.25031 0.25822 0.18186 0.06355 31 13 H 1S 0.21492 0.23442 0.16082 -0.03342 0.16089 32 14 H 1S 0.28703 -0.02401 -0.21030 0.36695 -0.32552 33 15 H 1S 0.28705 0.02402 0.21027 0.36674 0.32564 34 16 H 1S -0.12402 -0.26823 -0.00988 0.19530 -0.14827 31 32 33 34 V V V V Eigenvalues -- 0.23943 0.24170 0.24413 0.24682 1 1 C 1S 0.37875 -0.10754 0.07019 0.30946 2 1PX -0.18804 -0.06599 -0.03342 -0.17659 3 1PY 0.04342 0.05307 -0.08494 0.02544 4 1PZ -0.09234 -0.01177 0.09176 -0.05271 5 2 C 1S -0.00636 0.38486 -0.36142 0.11583 6 1PX 0.05966 -0.00737 0.12254 0.05379 7 1PY -0.01810 -0.10897 0.09226 -0.10901 8 1PZ 0.08659 0.07689 -0.25039 0.03900 9 3 C 1S -0.00650 -0.38457 -0.36173 -0.11577 10 1PX -0.05965 -0.00724 -0.12254 0.05379 11 1PY -0.01810 0.10888 0.09234 0.10900 12 1PZ -0.08658 0.07676 0.25047 0.03894 13 4 C 1S 0.37883 0.10732 0.07020 -0.30943 14 1PX 0.18798 -0.06608 0.03333 -0.17659 15 1PY 0.04342 -0.05300 -0.08497 -0.02544 16 1PZ 0.09235 -0.01183 -0.09179 -0.05262 17 5 C 1S -0.14750 0.06168 0.04997 -0.23661 18 1PX -0.14458 0.09725 0.04308 0.23040 19 1PY -0.02915 0.23133 0.03678 -0.20090 20 1PZ -0.02356 0.01049 0.02341 0.01832 21 6 C 1S -0.14753 -0.06170 0.04997 0.23660 22 1PX 0.14466 0.09727 -0.04295 0.23039 23 1PY -0.02931 -0.23136 0.03661 0.20092 24 1PZ 0.02348 0.01036 -0.02337 0.01841 25 7 H 1S 0.04527 0.29722 0.25478 0.10263 26 8 H 1S -0.05742 -0.31241 0.41645 -0.10809 27 9 H 1S 0.04518 -0.29747 0.25456 -0.10266 28 10 H 1S -0.34413 0.04477 -0.00537 -0.25758 29 11 H 1S -0.30941 0.03056 -0.10584 -0.25757 30 12 H 1S -0.34415 -0.04455 -0.00533 0.25748 31 13 H 1S -0.30944 -0.03040 -0.10581 0.25763 32 14 H 1S 0.18897 -0.24408 -0.07399 0.18782 33 15 H 1S 0.18914 0.24411 -0.07381 -0.18782 34 16 H 1S -0.05733 0.31212 0.41673 0.10801 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08176 2 1PX -0.04520 1.05375 3 1PY -0.00927 -0.00678 0.98991 4 1PZ -0.01067 -0.02101 0.01995 1.13077 5 2 C 1S 0.20017 0.24386 -0.34582 0.11789 1.08550 6 1PX -0.21017 -0.13411 0.33466 -0.12113 -0.01503 7 1PY 0.36600 0.36023 -0.45923 0.18547 -0.03554 8 1PZ -0.12916 -0.12675 0.19234 0.00722 0.02748 9 3 C 1S -0.00372 -0.00568 0.00298 0.00951 0.20061 10 1PX 0.00561 0.01582 -0.01826 -0.00456 -0.40146 11 1PY -0.00607 0.00742 0.01371 -0.01157 0.01658 12 1PZ 0.01208 -0.00723 -0.00462 0.00093 0.18174 13 4 C 1S -0.01994 -0.02069 -0.00821 -0.00414 -0.00372 14 1PX 0.02069 0.02057 0.00835 0.00451 0.00568 15 1PY -0.00821 -0.00835 -0.02744 0.00057 0.00298 16 1PZ 0.00414 0.00451 -0.00057 0.00469 -0.00951 17 5 C 1S 0.00064 -0.00967 -0.00126 0.00114 -0.02269 18 1PX 0.00821 0.02024 0.02484 0.00460 0.00739 19 1PY 0.00950 -0.00432 0.01302 0.00016 0.01465 20 1PZ 0.00393 0.01090 -0.00427 -0.07084 -0.01530 21 6 C 1S 0.23080 0.28231 0.39316 0.03089 -0.00004 22 1PX -0.21608 -0.15601 -0.34597 -0.03044 -0.00431 23 1PY -0.37401 -0.38493 -0.46661 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-0.34584 -0.33463 16 1PZ -0.00456 0.01157 0.00092 -0.11791 -0.12114 17 5 C 1S -0.00673 -0.01596 0.01129 -0.00004 0.00662 18 1PX -0.02199 0.01602 -0.00227 0.00431 0.01039 19 1PY 0.01605 0.00096 -0.01015 0.00579 0.01064 20 1PZ 0.01368 -0.01876 0.00684 -0.00311 0.00757 21 6 C 1S -0.00662 -0.00629 -0.00627 -0.02270 0.00673 22 1PX 0.01039 0.01221 0.00396 -0.00739 -0.02199 23 1PY -0.01065 0.01738 -0.00013 0.01465 -0.01606 24 1PZ 0.00757 0.00774 -0.00844 0.01528 0.01366 25 7 H 1S -0.00538 -0.00663 0.00638 0.51236 0.41671 26 8 H 1S 0.07833 0.00667 0.84300 0.00273 0.00588 27 9 H 1S -0.41667 -0.68737 -0.25564 -0.00980 0.00539 28 10 H 1S 0.00765 -0.00110 0.00843 -0.00161 0.00447 29 11 H 1S -0.00300 -0.00845 0.00448 0.03355 -0.05798 30 12 H 1S -0.00448 0.00536 -0.00143 0.00229 -0.00765 31 13 H 1S 0.05798 -0.00132 -0.01729 -0.00941 0.00300 32 14 H 1S 0.00195 0.00383 -0.00498 0.03287 0.03021 33 15 H 1S -0.03021 0.05195 -0.01595 0.00915 -0.00195 34 16 H 1S -0.00588 0.00614 0.00809 0.50644 -0.07831 11 12 13 14 15 11 1PY 1.03960 12 1PZ -0.03515 1.11261 13 4 C 1S 0.36601 0.12917 1.08176 14 1PX -0.36019 -0.12674 0.04520 1.05376 15 1PY -0.45928 -0.19237 -0.00927 0.00679 0.98991 16 1PZ -0.18551 0.00721 0.01069 -0.02103 -0.01992 17 5 C 1S -0.00628 0.00628 0.23080 -0.28232 0.39315 18 1PX -0.01221 0.00397 0.21610 -0.15605 0.34600 19 1PY 0.01738 0.00014 -0.37400 0.38494 -0.46656 20 1PZ -0.00774 -0.00844 0.01541 -0.02510 0.02615 21 6 C 1S -0.01597 -0.01129 0.00064 0.00967 -0.00126 22 1PX -0.01601 -0.00227 -0.00822 0.02024 -0.02484 23 1PY 0.00095 0.01015 0.00950 0.00432 0.01302 24 1PZ 0.01872 0.00683 -0.00392 0.01088 0.00431 25 7 H 1S -0.68734 0.25565 -0.01011 0.01047 0.00309 26 8 H 1S 0.00614 -0.00809 -0.00900 0.00385 0.01293 27 9 H 1S -0.00663 -0.00638 0.03533 -0.03327 -0.05111 28 10 H 1S 0.00536 0.00143 0.00074 -0.00045 0.00325 29 11 H 1S -0.00132 0.01729 0.00648 -0.00513 -0.00096 30 12 H 1S -0.00110 -0.00843 0.50237 0.25379 -0.10171 31 13 H 1S -0.00844 -0.00448 0.50835 0.66926 0.08168 32 14 H 1S 0.05195 0.01595 -0.02031 0.01853 -0.02246 33 15 H 1S 0.00383 0.00498 0.04601 -0.05110 0.06770 34 16 H 1S 0.00667 -0.84300 0.00030 0.00098 0.00636 16 17 18 19 20 16 1PZ 1.13076 17 5 C 1S -0.03099 1.10971 18 1PX -0.03053 0.04117 0.99959 19 1PY 0.04570 0.04520 0.03500 1.02898 20 1PZ 0.14615 0.00057 0.00120 0.00288 1.01835 21 6 C 1S -0.00112 0.32668 -0.50998 -0.02050 -0.03217 22 1PX 0.00459 0.50999 -0.59495 -0.00839 -0.10607 23 1PY -0.00014 -0.02047 0.00836 0.13182 0.00132 24 1PZ -0.07085 0.03198 -0.10621 -0.00157 0.96766 25 7 H 1S 0.00169 0.03627 0.02946 -0.04841 -0.00417 26 8 H 1S 0.00687 0.00057 -0.00331 -0.00145 0.00952 27 9 H 1S -0.01382 0.00966 -0.00075 -0.00545 0.00490 28 10 H 1S -0.00864 0.01566 -0.02782 0.00024 0.10742 29 11 H 1S 0.00317 0.02911 -0.03370 0.00074 -0.08183 30 12 H 1S 0.79630 -0.00017 -0.00177 0.00216 0.04105 31 13 H 1S -0.50365 -0.00584 0.00458 0.00487 -0.02944 32 14 H 1S 0.00532 0.56867 0.41792 0.68296 0.03028 33 15 H 1S -0.00577 -0.01953 0.01720 0.00671 0.00171 34 16 H 1S 0.00803 -0.00160 -0.00378 0.00189 0.00795 21 22 23 24 25 21 6 C 1S 1.10971 22 1PX -0.04117 0.99959 23 1PY 0.04520 -0.03500 1.02898 24 1PZ -0.00061 0.00124 -0.00288 1.01836 25 7 H 1S 0.00967 0.00075 -0.00545 -0.00489 0.87797 26 8 H 1S -0.00160 0.00378 0.00189 -0.00795 -0.00654 27 9 H 1S 0.03627 -0.02945 -0.04841 0.00416 -0.00373 28 10 H 1S -0.00015 0.00176 0.00216 -0.04105 0.00232 29 11 H 1S -0.00584 -0.00458 0.00487 0.02945 -0.01137 30 12 H 1S 0.01568 0.02779 0.00027 -0.10744 -0.01439 31 13 H 1S 0.02909 0.03372 0.00072 0.08183 0.00502 32 14 H 1S -0.01953 -0.01720 0.00671 -0.00164 -0.01101 33 15 H 1S 0.56867 -0.41799 0.68293 -0.02992 0.00894 34 16 H 1S 0.00057 0.00331 -0.00145 -0.00953 0.01557 26 27 28 29 30 26 8 H 1S 0.86757 27 9 H 1S 0.01557 0.87796 28 10 H 1S 0.06109 -0.01439 0.86095 29 11 H 1S -0.01284 0.00502 0.02183 0.86747 30 12 H 1S 0.01037 0.00232 -0.01257 0.01106 0.86095 31 13 H 1S 0.00578 -0.01137 0.01106 -0.00072 0.02183 32 14 H 1S -0.00044 0.00894 -0.00383 -0.00802 0.00898 33 15 H 1S 0.00234 -0.01100 0.00898 -0.00879 -0.00384 34 16 H 1S 0.06391 -0.00654 0.01037 0.00578 0.06109 31 32 33 34 31 13 H 1S 0.86747 32 14 H 1S -0.00879 0.86797 33 15 H 1S -0.00801 -0.01713 0.86797 34 16 H 1S -0.01283 0.00234 -0.00045 0.86757 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08176 2 1PX 0.00000 1.05375 3 1PY 0.00000 0.00000 0.98991 4 1PZ 0.00000 0.00000 0.00000 1.13077 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08550 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00755 7 1PY 0.00000 1.03961 8 1PZ 0.00000 0.00000 1.11261 9 3 C 1S 0.00000 0.00000 0.00000 1.08550 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00755 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.03960 12 1PZ 0.00000 1.11261 13 4 C 1S 0.00000 0.00000 1.08176 14 1PX 0.00000 0.00000 0.00000 1.05376 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98991 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.13076 17 5 C 1S 0.00000 1.10971 18 1PX 0.00000 0.00000 0.99959 19 1PY 0.00000 0.00000 0.00000 1.02898 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01835 21 6 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10971 22 1PX 0.00000 0.99959 23 1PY 0.00000 0.00000 1.02898 24 1PZ 0.00000 0.00000 0.00000 1.01836 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.87797 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86757 27 9 H 1S 0.00000 0.87796 28 10 H 1S 0.00000 0.00000 0.86095 29 11 H 1S 0.00000 0.00000 0.00000 0.86747 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86095 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 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86747 32 14 H 1S 0.00000 0.86797 33 15 H 1S 0.00000 0.00000 0.86797 34 16 H 1S 0.00000 0.00000 0.00000 0.86757 Gross orbital populations: 1 1 1 C 1S 1.08176 2 1PX 1.05375 3 1PY 0.98991 4 1PZ 1.13077 5 2 C 1S 1.08550 6 1PX 1.00755 7 1PY 1.03961 8 1PZ 1.11261 9 3 C 1S 1.08550 10 1PX 1.00755 11 1PY 1.03960 12 1PZ 1.11261 13 4 C 1S 1.08176 14 1PX 1.05376 15 1PY 0.98991 16 1PZ 1.13076 17 5 C 1S 1.10971 18 1PX 0.99959 19 1PY 1.02898 20 1PZ 1.01835 21 6 C 1S 1.10971 22 1PX 0.99959 23 1PY 1.02898 24 1PZ 1.01836 25 7 H 1S 0.87797 26 8 H 1S 0.86757 27 9 H 1S 0.87796 28 10 H 1S 0.86095 29 11 H 1S 0.86747 30 12 H 1S 0.86095 31 13 H 1S 0.86747 32 14 H 1S 0.86797 33 15 H 1S 0.86797 34 16 H 1S 0.86757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256201 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245261 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245258 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256200 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156627 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156628 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877965 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867571 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877963 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860947 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867467 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860948 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867466 0.000000 0.000000 0.000000 14 H 0.000000 0.867967 0.000000 0.000000 15 H 0.000000 0.000000 0.867966 0.000000 16 H 0.000000 0.000000 0.000000 0.867565 Mulliken charges: 1 1 C -0.256201 2 C -0.245261 3 C -0.245258 4 C -0.256200 5 C -0.156627 6 C -0.156628 7 H 0.122035 8 H 0.132429 9 H 0.122037 10 H 0.139053 11 H 0.132533 12 H 0.139052 13 H 0.132534 14 H 0.132033 15 H 0.132034 16 H 0.132435 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015385 2 C 0.009205 3 C 0.009212 4 C 0.015386 5 C -0.024594 6 C -0.024594 APT charges: 1 1 C -0.292126 2 C -0.217276 3 C -0.217271 4 C -0.292125 5 C -0.129123 6 C -0.129127 7 H 0.113924 8 H 0.117530 9 H 0.113927 10 H 0.132875 11 H 0.134504 12 H 0.132862 13 H 0.134511 14 H 0.139673 15 H 0.139675 16 H 0.117539 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024747 2 C 0.014181 3 C 0.014192 4 C -0.024752 5 C 0.010549 6 C 0.010548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3722 Z= 0.0007 Tot= 0.3722 N-N= 1.464406875097D+02 E-N=-2.509561221232D+02 KE=-2.116778046309D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074179 -1.102614 2 O -0.949934 -0.977669 3 O -0.943755 -0.961608 4 O -0.789547 -0.799999 5 O -0.765571 -0.783392 6 O -0.643670 -0.666759 7 O -0.613933 -0.609330 8 O -0.552664 -0.577875 9 O -0.528765 -0.535156 10 O -0.508159 -0.473760 11 O -0.486574 -0.479542 12 O -0.478267 -0.493993 13 O -0.472638 -0.473705 14 O -0.418420 -0.440368 15 O -0.411937 -0.427117 16 O -0.401296 -0.410088 17 O -0.345612 -0.370916 18 V 0.055750 -0.251843 19 V 0.151700 -0.185187 20 V 0.153764 -0.180245 21 V 0.169460 -0.180517 22 V 0.173634 -0.189206 23 V 0.182571 -0.194452 24 V 0.209035 -0.223897 25 V 0.213398 -0.229216 26 V 0.218695 -0.234946 27 V 0.224109 -0.217976 28 V 0.228385 -0.225553 29 V 0.233963 -0.211870 30 V 0.237621 -0.187424 31 V 0.239429 -0.235692 32 V 0.241697 -0.235121 33 V 0.244134 -0.229692 34 V 0.246819 -0.202464 Total kinetic energy from orbitals=-2.116778046309D+01 Exact polarizability: 59.566 0.001 39.690 2.183 0.001 28.848 Approx polarizability: 42.261 0.001 26.400 1.775 0.001 20.188 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 --- -4.7781 -4.2458 -0.7959 0.0094 0.0132 0.2771 Low frequencies --- 119.0690 243.4349 343.1554 Diagonal vibrational polarizability: 3.6344650 1.9671798 6.5561946 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 119.0690 243.4349 343.1554 Red. masses -- 1.7420 1.7372 1.8424 Frc consts -- 0.0146 0.0607 0.1278 IR Inten -- 0.8586 0.2420 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.14 0.01 -0.04 -0.05 -0.05 0.01 0.04 2 6 0.01 -0.04 -0.06 0.06 0.05 0.13 -0.01 0.01 -0.02 3 6 0.01 0.04 -0.06 -0.06 0.05 -0.13 0.01 0.01 0.02 4 6 -0.02 -0.01 0.14 -0.01 -0.04 0.05 0.05 0.01 -0.04 5 6 0.02 0.00 -0.09 0.00 -0.02 0.06 -0.01 -0.02 0.18 6 6 0.02 0.00 -0.09 0.00 -0.02 -0.06 0.01 -0.02 -0.18 7 1 0.01 0.00 -0.19 -0.04 -0.03 -0.44 -0.01 0.01 0.05 8 1 0.02 -0.21 -0.06 0.25 0.32 0.12 -0.01 -0.03 -0.02 9 1 0.01 0.00 -0.19 0.04 -0.03 0.44 0.01 0.01 -0.05 10 1 -0.30 0.02 0.24 0.12 -0.15 -0.08 -0.35 -0.07 0.17 11 1 0.15 0.05 0.38 -0.05 -0.01 -0.16 0.13 0.12 0.29 12 1 -0.30 -0.02 0.24 -0.12 -0.15 0.08 0.35 -0.07 -0.16 13 1 0.15 -0.05 0.38 0.05 -0.01 0.16 -0.13 0.12 -0.29 14 1 0.03 0.00 -0.26 0.00 -0.03 0.13 -0.05 -0.01 0.43 15 1 0.03 0.00 -0.26 0.00 -0.03 -0.13 0.05 -0.01 -0.43 16 1 0.02 0.21 -0.06 -0.25 0.32 -0.12 0.01 -0.03 0.02 4 5 6 A A A Frequencies -- 469.4672 480.0850 672.1474 Red. masses -- 2.7747 4.2421 1.7003 Frc consts -- 0.3603 0.5761 0.4526 IR Inten -- 7.2733 0.2502 43.5176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.01 0.27 0.00 0.04 -0.05 -0.05 -0.04 2 6 0.14 0.16 -0.06 0.04 -0.17 0.05 -0.03 0.01 -0.03 3 6 0.14 -0.16 -0.06 -0.04 -0.17 -0.05 -0.03 -0.01 -0.03 4 6 -0.05 -0.09 0.01 -0.27 0.00 -0.04 -0.05 0.05 -0.04 5 6 -0.11 -0.10 0.01 -0.01 0.19 0.08 0.09 0.12 0.00 6 6 -0.11 0.10 0.01 0.01 0.19 -0.08 0.09 -0.12 0.00 7 1 0.05 -0.13 0.22 0.13 -0.04 0.01 0.00 0.09 0.27 8 1 0.31 0.38 -0.05 0.07 -0.29 0.04 0.10 0.28 -0.01 9 1 0.05 0.13 0.22 -0.13 -0.04 -0.01 0.00 -0.09 0.27 10 1 -0.20 0.09 0.08 0.32 -0.07 0.03 -0.34 -0.01 0.08 11 1 0.04 -0.04 0.17 0.24 0.02 0.01 0.11 0.07 0.20 12 1 -0.20 -0.09 0.08 -0.32 -0.07 -0.03 -0.34 0.01 0.08 13 1 0.04 0.04 0.17 -0.24 0.02 -0.01 0.11 -0.07 0.20 14 1 -0.03 -0.14 0.05 0.12 0.09 0.24 0.01 0.14 0.31 15 1 -0.03 0.14 0.05 -0.12 0.09 -0.24 0.01 -0.14 0.31 16 1 0.31 -0.38 -0.05 -0.07 -0.29 -0.04 0.10 -0.28 -0.01 7 8 9 A A A Frequencies -- 763.9747 806.1328 918.4397 Red. masses -- 1.3112 1.3468 2.3144 Frc consts -- 0.4509 0.5157 1.1502 IR Inten -- 31.2667 6.5307 18.5012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.04 -0.01 -0.09 -0.12 0.02 0.01 2 6 -0.01 0.01 -0.05 0.01 -0.04 -0.05 0.09 0.13 0.04 3 6 -0.01 -0.01 -0.05 -0.01 -0.04 0.05 0.09 -0.13 0.04 4 6 -0.03 0.02 0.03 -0.04 -0.01 0.09 -0.12 -0.02 0.01 5 6 0.03 0.05 0.07 0.00 0.03 -0.02 0.05 0.12 -0.01 6 6 0.03 -0.05 0.07 0.00 0.03 0.02 0.05 -0.12 -0.01 7 1 -0.03 0.04 0.17 0.01 -0.11 -0.25 0.10 -0.24 -0.44 8 1 0.15 0.16 -0.04 0.05 0.29 -0.03 -0.17 -0.21 0.02 9 1 -0.03 -0.04 0.17 -0.01 -0.11 0.25 0.10 0.24 -0.44 10 1 0.13 0.11 -0.05 -0.33 0.10 0.06 0.01 -0.07 -0.03 11 1 -0.13 -0.08 -0.11 0.25 -0.03 0.27 -0.23 0.03 -0.17 12 1 0.13 -0.11 -0.05 0.33 0.10 -0.06 0.01 0.06 -0.03 13 1 -0.13 0.08 -0.11 -0.25 -0.03 -0.27 -0.23 -0.03 -0.17 14 1 0.05 0.07 -0.57 0.05 0.01 -0.24 0.02 0.12 0.04 15 1 0.05 -0.07 -0.57 -0.05 0.01 0.24 0.02 -0.12 0.04 16 1 0.15 -0.16 -0.04 -0.05 0.29 0.03 -0.17 0.21 0.02 10 11 12 A A A Frequencies -- 929.1977 942.4336 960.6635 Red. masses -- 1.6657 1.5034 1.9414 Frc consts -- 0.8474 0.7867 1.0556 IR Inten -- 5.9455 4.4404 0.6135 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.03 -0.03 0.00 0.11 -0.09 0.04 0.01 2 6 0.07 0.10 0.03 -0.02 -0.01 -0.05 -0.07 -0.10 0.05 3 6 -0.07 0.10 -0.03 -0.02 0.01 -0.05 0.07 -0.10 -0.05 4 6 -0.08 -0.03 0.03 -0.03 0.00 0.11 0.09 0.04 -0.01 5 6 -0.01 -0.05 0.06 0.02 0.01 -0.08 0.00 0.05 0.11 6 6 0.01 -0.05 -0.06 0.02 -0.01 -0.08 0.00 0.05 -0.11 7 1 -0.11 0.14 0.29 -0.13 -0.01 0.14 0.15 -0.05 -0.12 8 1 -0.05 -0.20 0.02 0.34 -0.02 -0.06 0.02 -0.07 0.02 9 1 0.11 0.14 -0.29 -0.13 0.01 0.14 -0.15 -0.05 0.12 10 1 -0.05 -0.20 0.04 0.32 -0.10 -0.03 0.02 -0.12 -0.01 11 1 0.15 0.03 0.09 -0.22 0.03 -0.22 -0.15 0.23 -0.14 12 1 0.05 -0.20 -0.04 0.32 0.10 -0.03 -0.02 -0.12 0.01 13 1 -0.15 0.03 -0.09 -0.22 -0.03 -0.22 0.15 0.23 0.14 14 1 0.05 -0.06 -0.48 0.00 0.00 0.34 -0.01 0.09 -0.54 15 1 -0.05 -0.06 0.48 0.00 0.00 0.34 0.01 0.09 0.54 16 1 0.05 -0.20 -0.02 0.34 0.02 -0.06 -0.02 -0.07 -0.02 13 14 15 A A A Frequencies -- 995.0205 1027.9621 1071.6797 Red. masses -- 1.9171 2.1212 2.0043 Frc consts -- 1.1183 1.3206 1.3562 IR Inten -- 15.8089 9.1562 0.9125 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 0.02 -0.10 -0.10 0.01 0.05 0.01 0.11 2 6 -0.05 0.10 -0.02 0.06 0.02 -0.03 0.02 0.02 -0.12 3 6 -0.05 -0.10 -0.02 -0.06 0.02 0.03 -0.02 0.02 0.12 4 6 0.14 0.02 0.02 0.10 -0.10 -0.01 -0.05 0.01 -0.11 5 6 -0.05 0.08 0.00 0.04 0.15 0.03 -0.02 -0.05 0.11 6 6 -0.05 -0.08 0.00 -0.04 0.15 -0.03 0.02 -0.05 -0.11 7 1 -0.41 -0.30 -0.05 -0.36 -0.17 0.09 -0.01 -0.04 -0.13 8 1 0.04 -0.05 -0.02 -0.03 -0.02 -0.01 0.08 0.28 -0.08 9 1 -0.41 0.30 -0.05 0.36 -0.17 -0.09 0.01 -0.04 0.13 10 1 0.04 -0.03 0.03 -0.05 -0.17 0.01 0.29 0.33 -0.06 11 1 0.15 -0.01 0.09 -0.13 -0.42 -0.02 -0.09 -0.30 -0.07 12 1 0.04 0.03 0.03 0.05 -0.17 -0.01 -0.29 0.33 0.06 13 1 0.15 0.01 0.09 0.13 -0.42 0.02 0.09 -0.30 0.07 14 1 -0.32 0.23 -0.03 0.24 0.01 -0.03 -0.01 -0.04 -0.21 15 1 -0.32 -0.23 -0.03 -0.24 0.01 0.03 0.01 -0.04 0.21 16 1 0.04 0.05 -0.02 0.03 -0.02 0.01 -0.08 0.28 0.08 16 17 18 A A A Frequencies -- 1108.9355 1122.3143 1156.2327 Red. masses -- 1.1194 1.2309 1.1445 Frc consts -- 0.8111 0.9135 0.9015 IR Inten -- 4.2192 1.7821 0.9621 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.04 0.04 -0.03 0.05 0.03 0.05 0.03 2 6 -0.01 0.01 0.00 -0.07 0.02 -0.02 0.00 -0.01 -0.03 3 6 -0.01 -0.01 0.00 0.07 0.02 0.02 0.00 0.01 -0.03 4 6 0.02 -0.01 0.04 -0.04 -0.03 -0.05 0.03 -0.05 0.03 5 6 0.00 0.02 -0.05 -0.01 0.00 -0.01 -0.03 0.03 0.01 6 6 0.00 -0.02 -0.05 0.01 0.00 0.01 -0.03 -0.03 0.01 7 1 0.13 0.07 -0.01 -0.32 -0.22 -0.03 0.28 0.16 -0.02 8 1 -0.26 0.18 0.02 -0.27 0.24 0.01 -0.17 0.19 -0.01 9 1 0.13 -0.07 -0.01 0.32 -0.22 0.03 0.28 -0.16 -0.02 10 1 0.08 0.46 -0.05 0.09 -0.17 0.04 0.10 -0.05 0.01 11 1 -0.03 -0.34 0.02 0.02 0.37 -0.04 0.01 0.48 -0.07 12 1 0.08 -0.46 -0.05 -0.09 -0.17 -0.04 0.10 0.05 0.01 13 1 -0.03 0.34 0.02 -0.02 0.37 0.04 0.01 -0.48 -0.07 14 1 -0.09 0.06 0.11 0.14 -0.10 0.01 -0.23 0.14 -0.02 15 1 -0.09 -0.06 0.11 -0.14 -0.10 -0.01 -0.23 -0.14 -0.02 16 1 -0.26 -0.18 0.02 0.27 0.24 -0.01 -0.17 -0.19 -0.01 19 20 21 A A A Frequencies -- 1168.7991 1184.4399 1193.3285 Red. masses -- 1.2396 1.4376 1.3884 Frc consts -- 0.9977 1.1883 1.1649 IR Inten -- 0.1092 1.4556 0.1896 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.02 0.01 -0.03 -0.01 0.02 -0.07 0.05 2 6 -0.05 0.04 -0.05 -0.08 0.01 0.11 -0.03 0.06 -0.06 3 6 0.05 0.04 0.05 0.08 0.01 -0.11 -0.03 -0.06 -0.06 4 6 -0.01 -0.05 -0.02 -0.01 -0.03 0.01 0.02 0.07 0.05 5 6 0.01 0.02 -0.01 0.00 0.00 0.02 0.02 -0.04 0.01 6 6 -0.01 0.02 0.01 0.00 0.00 -0.02 0.02 0.04 0.01 7 1 0.42 0.23 -0.07 0.03 0.04 0.04 0.07 0.02 -0.04 8 1 0.15 0.04 -0.06 -0.22 -0.04 0.09 -0.36 0.25 -0.02 9 1 -0.42 0.23 0.07 -0.03 0.04 -0.04 0.07 -0.02 -0.04 10 1 -0.02 -0.26 0.04 -0.07 0.49 -0.04 0.04 -0.46 0.08 11 1 -0.03 0.01 -0.04 0.01 -0.16 0.04 -0.03 -0.17 -0.01 12 1 0.02 -0.26 -0.04 0.07 0.49 0.04 0.04 0.46 0.08 13 1 0.03 0.01 0.04 -0.01 -0.16 -0.04 -0.03 0.17 -0.01 14 1 0.34 -0.20 0.03 0.32 -0.20 0.00 0.17 -0.11 0.01 15 1 -0.34 -0.20 -0.03 -0.32 -0.20 0.00 0.17 0.11 0.01 16 1 -0.15 0.04 0.06 0.22 -0.04 -0.09 -0.36 -0.25 -0.02 22 23 24 A A A Frequencies -- 1226.0266 1268.1507 1269.7078 Red. masses -- 1.0649 1.0977 1.1222 Frc consts -- 0.9431 1.0401 1.0660 IR Inten -- 0.9969 58.6649 0.0086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.06 0.01 0.02 -0.07 0.00 -0.02 2 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 0.02 0.00 0.01 0.06 -0.01 0.02 0.07 0.00 0.02 5 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.18 -0.10 0.02 0.01 0.03 0.08 0.07 0.03 -0.07 8 1 0.43 -0.20 -0.06 -0.01 -0.06 0.00 -0.11 -0.03 0.00 9 1 0.18 -0.10 -0.02 0.01 -0.03 0.08 -0.07 0.03 0.07 10 1 0.03 0.23 -0.06 -0.46 0.03 0.18 0.45 -0.04 -0.18 11 1 0.01 0.31 -0.03 -0.26 -0.04 -0.41 0.25 0.04 0.41 12 1 -0.03 0.23 0.06 -0.46 -0.03 0.18 -0.45 -0.04 0.18 13 1 -0.01 0.31 0.03 -0.26 0.04 -0.41 -0.25 0.04 -0.41 14 1 0.23 -0.15 0.01 -0.03 0.01 0.00 0.06 -0.03 0.00 15 1 -0.23 -0.15 -0.01 -0.03 -0.01 0.00 -0.06 -0.03 0.00 16 1 -0.43 -0.20 0.06 -0.01 0.06 0.00 0.11 -0.03 0.00 25 26 27 A A A Frequencies -- 1283.4916 1289.0047 1293.2383 Red. masses -- 2.0724 1.1008 1.2391 Frc consts -- 2.0115 1.0776 1.2210 IR Inten -- 0.0417 19.3687 8.7579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 0.00 -0.01 -0.01 0.00 0.01 0.04 0.00 2 6 0.17 -0.08 0.00 -0.03 -0.04 0.04 0.00 -0.08 0.03 3 6 -0.17 -0.08 0.00 0.03 -0.04 -0.04 0.00 0.08 0.03 4 6 0.03 0.10 0.00 0.01 -0.01 0.00 0.01 -0.04 0.00 5 6 0.00 -0.03 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 6 6 0.00 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 7 1 0.09 0.10 0.11 -0.04 0.10 0.48 -0.11 -0.15 -0.41 8 1 -0.33 0.24 0.05 0.27 0.41 0.01 0.17 0.48 0.02 9 1 -0.09 0.10 -0.11 0.04 0.10 -0.48 -0.11 0.15 -0.41 10 1 -0.07 -0.04 0.04 0.07 -0.02 -0.02 -0.06 -0.10 0.04 11 1 -0.10 0.09 -0.12 0.04 -0.02 0.07 -0.03 -0.10 -0.04 12 1 0.07 -0.04 -0.04 -0.07 -0.02 0.02 -0.06 0.10 0.04 13 1 0.10 0.09 0.12 -0.04 -0.02 -0.07 -0.03 0.10 -0.04 14 1 0.38 -0.26 0.03 -0.02 0.02 0.00 0.01 0.00 0.00 15 1 -0.38 -0.26 -0.03 0.02 0.02 0.00 0.01 0.00 0.00 16 1 0.33 0.24 -0.05 -0.27 0.41 -0.01 0.17 -0.48 0.02 28 29 30 A A A Frequencies -- 1308.1708 1323.8489 1344.8769 Red. masses -- 1.8253 1.2997 1.7431 Frc consts -- 1.8404 1.3421 1.8576 IR Inten -- 11.6549 3.9898 25.1861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 -0.01 0.01 -0.07 0.02 0.02 0.15 -0.02 2 6 0.08 -0.08 -0.03 0.05 -0.03 -0.01 -0.08 -0.01 0.01 3 6 0.08 0.08 -0.03 0.05 0.03 -0.01 0.08 -0.01 -0.01 4 6 -0.02 -0.14 -0.01 0.01 0.07 0.02 -0.02 0.15 0.02 5 6 -0.01 0.06 0.00 -0.05 0.04 -0.01 0.00 -0.05 0.00 6 6 -0.01 -0.06 0.00 -0.05 -0.04 -0.01 0.00 -0.05 0.00 7 1 -0.28 -0.04 0.34 -0.27 -0.15 0.04 -0.24 -0.19 -0.06 8 1 -0.37 -0.07 0.00 -0.21 0.11 0.01 0.16 -0.12 -0.02 9 1 -0.28 0.04 0.34 -0.27 0.15 0.04 0.24 -0.19 0.06 10 1 0.05 -0.26 0.02 0.00 0.24 -0.03 0.02 -0.31 0.03 11 1 -0.01 -0.21 0.05 0.00 0.32 -0.06 0.03 -0.39 0.09 12 1 0.05 0.26 0.02 0.00 -0.24 -0.03 -0.02 -0.31 -0.03 13 1 -0.01 0.21 0.05 0.00 -0.32 -0.06 -0.03 -0.39 -0.09 14 1 -0.05 0.06 -0.01 0.35 -0.22 0.03 0.21 -0.17 0.02 15 1 -0.05 -0.06 -0.01 0.35 0.22 0.03 -0.21 -0.17 -0.02 16 1 -0.37 0.07 0.00 -0.21 -0.11 0.01 -0.16 -0.12 0.02 31 32 33 A A A Frequencies -- 1354.3384 1801.4836 2663.7160 Red. masses -- 2.0042 9.2570 1.0776 Frc consts -- 2.1659 17.7004 4.5050 IR Inten -- 1.0931 0.6448 1.3233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.09 0.00 0.06 0.03 0.00 -0.01 0.01 0.04 2 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 3 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 4 6 -0.07 0.09 0.00 -0.06 0.03 0.00 0.01 0.01 -0.04 5 6 0.09 -0.14 0.01 0.60 -0.07 0.04 0.00 0.00 0.00 6 6 0.09 0.14 0.01 -0.60 -0.07 -0.04 0.00 0.00 0.00 7 1 -0.31 -0.18 0.00 -0.03 -0.02 -0.01 -0.14 0.23 -0.06 8 1 -0.18 0.11 0.01 0.01 0.00 0.00 0.02 -0.02 0.37 9 1 -0.31 0.18 0.00 0.03 -0.02 0.01 0.14 0.23 0.06 10 1 -0.03 0.07 -0.01 0.04 0.11 -0.07 -0.15 -0.05 -0.38 11 1 -0.05 0.13 -0.05 0.02 0.19 0.06 0.29 -0.03 -0.18 12 1 -0.03 -0.07 -0.01 -0.04 0.11 0.07 0.15 -0.05 0.38 13 1 -0.05 -0.13 -0.05 -0.02 0.19 -0.06 -0.29 -0.03 0.18 14 1 -0.44 0.24 -0.03 0.10 0.23 0.00 0.01 0.01 0.00 15 1 -0.44 -0.24 -0.03 -0.10 0.23 0.00 -0.01 0.01 0.00 16 1 -0.18 -0.11 0.01 -0.01 0.00 0.00 -0.02 -0.02 -0.37 34 35 36 A A A Frequencies -- 2665.6495 2678.0349 2686.5505 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5227 4.5901 4.6340 IR Inten -- 26.5219 10.3574 77.6387 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.05 0.01 -0.01 -0.04 -0.01 0.01 0.02 2 6 0.01 0.01 0.02 -0.01 -0.02 -0.04 0.02 0.03 0.04 3 6 0.01 -0.01 0.02 0.01 -0.02 0.04 0.02 -0.03 0.04 4 6 0.01 0.01 -0.05 -0.01 -0.01 0.04 -0.01 -0.01 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 0.17 -0.04 -0.18 0.30 -0.08 -0.25 0.42 -0.11 8 1 -0.01 0.01 -0.23 0.02 -0.03 0.39 -0.01 0.03 -0.39 9 1 -0.10 -0.17 -0.04 0.18 0.30 0.08 -0.25 -0.42 -0.11 10 1 0.18 0.06 0.44 0.12 0.04 0.29 -0.08 -0.02 -0.17 11 1 -0.35 0.03 0.22 -0.28 0.03 0.18 0.21 -0.02 -0.13 12 1 0.18 -0.06 0.44 -0.12 0.04 -0.29 -0.08 0.02 -0.17 13 1 -0.35 -0.03 0.22 0.28 0.03 -0.18 0.21 0.02 -0.13 14 1 0.01 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 15 1 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 16 1 -0.01 -0.01 -0.23 -0.02 -0.03 -0.39 -0.01 -0.03 -0.39 37 38 39 A A A Frequencies -- 2738.6532 2740.0957 2743.6985 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6285 4.6405 4.6334 IR Inten -- 57.8206 2.5578 25.2255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.03 -0.02 3 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 0.02 4 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.05 -0.09 0.03 0.02 -0.04 0.01 0.27 -0.44 0.15 8 1 0.00 0.00 -0.05 0.00 0.00 -0.01 0.04 0.00 0.46 9 1 0.05 0.09 0.03 -0.02 -0.04 -0.01 -0.27 -0.44 -0.15 10 1 0.15 0.06 0.44 -0.15 -0.06 -0.45 0.01 0.00 0.04 11 1 0.41 -0.05 -0.30 -0.41 0.05 0.30 0.00 0.00 0.00 12 1 0.15 -0.06 0.44 0.15 -0.06 0.45 -0.01 0.00 -0.04 13 1 0.41 0.05 -0.30 0.41 0.05 -0.30 0.00 0.00 0.00 14 1 -0.04 -0.06 0.00 -0.06 -0.09 0.00 -0.01 -0.02 0.00 15 1 -0.04 0.06 0.00 0.06 -0.09 0.00 0.01 -0.02 0.00 16 1 0.00 0.00 -0.05 0.00 0.00 0.01 -0.04 0.00 -0.46 40 41 42 A A A Frequencies -- 2745.8568 2747.7421 2759.6251 Red. masses -- 1.0664 1.0551 1.0771 Frc consts -- 4.7373 4.6934 4.8329 IR Inten -- 83.1981 25.7146 48.9486 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 2 6 -0.01 -0.01 0.01 0.02 0.02 -0.03 0.00 0.00 0.00 3 6 -0.01 0.01 0.01 0.02 -0.02 -0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 5 6 -0.03 -0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 6 6 -0.03 0.04 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 7 1 0.07 -0.11 0.04 -0.21 0.35 -0.12 0.01 -0.02 0.01 8 1 -0.01 0.00 -0.16 0.04 -0.01 0.51 0.00 0.00 0.02 9 1 0.07 0.11 0.04 -0.21 -0.35 -0.12 -0.01 -0.02 -0.01 10 1 0.00 0.00 0.00 0.04 0.01 0.10 -0.02 -0.01 -0.06 11 1 0.04 0.00 -0.03 0.05 0.00 -0.04 -0.08 0.01 0.05 12 1 0.00 0.00 0.00 0.04 -0.01 0.10 0.02 -0.01 0.06 13 1 0.04 0.00 -0.03 0.05 0.00 -0.04 0.08 0.01 -0.05 14 1 0.36 0.57 0.03 0.11 0.17 0.01 0.37 0.59 0.03 15 1 0.36 -0.57 0.02 0.11 -0.17 0.01 -0.37 0.59 -0.03 16 1 -0.01 0.00 -0.16 0.04 0.01 0.51 0.00 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.11991 397.37158 709.24791 X 1.00000 -0.00001 0.00247 Y 0.00001 1.00000 0.00001 Z -0.00247 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22607 0.21797 0.12212 Rotational constants (GHZ): 4.71064 4.54170 2.54458 Zero-point vibrational energy 356540.2 (Joules/Mol) 85.21516 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.31 350.25 493.72 675.46 690.73 (Kelvin) 967.07 1099.19 1159.84 1321.43 1336.91 1355.95 1382.18 1431.61 1479.01 1541.91 1595.51 1614.76 1663.56 1681.64 1704.14 1716.93 1763.98 1824.58 1826.82 1846.66 1854.59 1860.68 1882.16 1904.72 1934.98 1948.59 2591.93 3832.49 3835.27 3853.09 3865.34 3940.31 3942.38 3947.57 3950.67 3953.38 3970.48 Zero-point correction= 0.135799 (Hartree/Particle) Thermal correction to Energy= 0.141496 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106830 Sum of electronic and zero-point Energies= 0.129614 Sum of electronic and thermal Energies= 0.135311 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100645 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.907 74.948 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.013 15.945 9.636 Vibration 1 0.609 1.933 3.115 Vibration 2 0.659 1.774 1.778 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.727351D-49 -49.138256 -113.145016 Total V=0 0.211260D+14 13.324818 30.681526 Vib (Bot) 0.211561D-61 -61.674564 -142.010933 Vib (Bot) 1 0.171666D+01 0.234685 0.540383 Vib (Bot) 2 0.804207D+00 -0.094632 -0.217898 Vib (Bot) 3 0.540028D+00 -0.267584 -0.616134 Vib (Bot) 4 0.359450D+00 -0.444362 -1.023180 Vib (Bot) 5 0.348343D+00 -0.457993 -1.054567 Vib (V=0) 0.614482D+01 0.788509 1.815609 Vib (V=0) 1 0.228800D+01 0.359455 0.827677 Vib (V=0) 2 0.144697D+01 0.160459 0.369471 Vib (V=0) 3 0.123596D+01 0.092003 0.211844 Vib (V=0) 4 0.111580D+01 0.047585 0.109568 Vib (V=0) 5 0.110938D+01 0.045080 0.103801 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117628D+06 5.070511 11.675284 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013000 -0.000048019 0.000021104 2 6 -0.000006647 0.000027085 -0.000015374 3 6 -0.000002651 -0.000024033 0.000021040 4 6 0.000009065 0.000054581 -0.000058000 5 6 0.000089388 0.000028468 0.000094341 6 6 -0.000040650 -0.000078548 -0.000067140 7 1 -0.000009757 -0.000008402 -0.000014916 8 1 0.000001719 0.000002316 0.000009267 9 1 0.000011094 0.000009196 0.000013156 10 1 -0.000026426 0.000012743 -0.000025735 11 1 0.000004832 0.000021785 -0.000006542 12 1 -0.000000531 -0.000003242 0.000039661 13 1 -0.000001834 -0.000020935 0.000005312 14 1 -0.000020659 0.000014881 -0.000013976 15 1 -0.000011310 0.000013563 0.000002292 16 1 -0.000008633 -0.000001440 -0.000004492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094341 RMS 0.000031509 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098113 RMS 0.000015010 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00116 0.00301 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03063 0.03094 0.03285 0.03378 Eigenvalues --- 0.03419 0.03961 0.04495 0.05969 0.06623 Eigenvalues --- 0.06832 0.07627 0.07644 0.07834 0.09215 Eigenvalues --- 0.09508 0.10803 0.10837 0.14154 0.15158 Eigenvalues --- 0.15895 0.24479 0.24781 0.25344 0.25397 Eigenvalues --- 0.25457 0.25485 0.25957 0.27120 0.27345 Eigenvalues --- 0.27978 0.32128 0.36330 0.36526 0.38201 Eigenvalues --- 0.43745 0.71729 Angle between quadratic step and forces= 70.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034451 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90484 0.00001 0.00000 -0.00003 -0.00003 2.90481 R2 2.83618 -0.00001 0.00000 0.00000 0.00000 2.83618 R3 2.09838 0.00003 0.00000 0.00013 0.00013 2.09851 R4 2.09370 -0.00002 0.00000 -0.00011 -0.00011 2.09358 R5 2.90006 -0.00002 0.00000 -0.00006 -0.00006 2.90000 R6 2.09196 0.00001 0.00000 0.00006 0.00006 2.09202 R7 2.08771 -0.00001 0.00000 -0.00006 -0.00006 2.08765 R8 2.90483 0.00001 0.00000 -0.00002 -0.00002 2.90481 R9 2.08771 -0.00001 0.00000 -0.00006 -0.00006 2.08765 R10 2.09196 0.00001 0.00000 0.00006 0.00006 2.09202 R11 2.83617 -0.00001 0.00000 0.00001 0.00001 2.83618 R12 2.09838 0.00003 0.00000 0.00013 0.00013 2.09851 R13 2.09369 -0.00002 0.00000 -0.00011 -0.00011 2.09358 R14 2.52632 0.00010 0.00000 0.00017 0.00017 2.52649 R15 2.05695 0.00001 0.00000 0.00003 0.00003 2.05698 R16 2.05695 0.00001 0.00000 0.00003 0.00003 2.05698 A1 1.96397 -0.00001 0.00000 -0.00024 -0.00024 1.96373 A2 1.91665 0.00001 0.00000 0.00020 0.00020 1.91684 A3 1.91449 0.00001 0.00000 0.00011 0.00011 1.91460 A4 1.89565 -0.00001 0.00000 -0.00012 -0.00012 1.89553 A5 1.92046 0.00001 0.00000 0.00007 0.00007 1.92053 A6 1.84902 0.00000 0.00000 -0.00001 -0.00001 1.84901 A7 1.93527 0.00002 0.00000 -0.00005 -0.00005 1.93521 A8 1.91189 0.00000 0.00000 -0.00006 -0.00006 1.91183 A9 1.92126 0.00000 0.00000 0.00022 0.00022 1.92148 A10 1.91307 -0.00001 0.00000 -0.00005 -0.00005 1.91302 A11 1.92466 -0.00001 0.00000 -0.00002 -0.00002 1.92465 A12 1.85603 0.00000 0.00000 -0.00003 -0.00003 1.85599 A13 1.93524 0.00002 0.00000 -0.00003 -0.00003 1.93521 A14 1.92465 -0.00001 0.00000 0.00000 0.00000 1.92465 A15 1.91310 -0.00001 0.00000 -0.00008 -0.00008 1.91302 A16 1.92125 0.00000 0.00000 0.00023 0.00023 1.92148 A17 1.91191 0.00000 0.00000 -0.00008 -0.00008 1.91183 A18 1.85603 0.00000 0.00000 -0.00004 -0.00004 1.85599 A19 1.96395 -0.00002 0.00000 -0.00021 -0.00021 1.96373 A20 1.91664 0.00002 0.00000 0.00021 0.00021 1.91684 A21 1.91451 0.00001 0.00000 0.00009 0.00009 1.91460 A22 1.89567 -0.00001 0.00000 -0.00014 -0.00014 1.89553 A23 1.92045 0.00001 0.00000 0.00008 0.00008 1.92053 A24 1.84902 0.00000 0.00000 -0.00002 -0.00002 1.84901 A25 2.15378 0.00000 0.00000 0.00006 0.00006 2.15385 A26 2.00569 0.00001 0.00000 0.00013 0.00013 2.00583 A27 2.12358 -0.00001 0.00000 -0.00018 -0.00018 2.12340 A28 2.15379 0.00000 0.00000 0.00005 0.00005 2.15385 A29 2.00569 0.00001 0.00000 0.00013 0.00013 2.00583 A30 2.12358 -0.00001 0.00000 -0.00019 -0.00019 2.12340 D1 -0.77137 0.00000 0.00000 -0.00031 -0.00031 -0.77168 D2 1.34232 0.00000 0.00000 -0.00045 -0.00045 1.34187 D3 -2.90592 0.00001 0.00000 -0.00040 -0.00040 -2.90632 D4 1.34246 -0.00001 0.00000 -0.00048 -0.00048 1.34198 D5 -2.82704 -0.00001 0.00000 -0.00062 -0.00062 -2.82766 D6 -0.79209 0.00000 0.00000 -0.00057 -0.00057 -0.79266 D7 -2.91541 0.00000 0.00000 -0.00032 -0.00032 -2.91573 D8 -0.80172 0.00000 0.00000 -0.00046 -0.00046 -0.80218 D9 1.23323 0.00000 0.00000 -0.00041 -0.00041 1.23282 D10 0.27819 0.00000 0.00000 -0.00026 -0.00026 0.27793 D11 -2.87947 -0.00001 0.00000 -0.00023 -0.00023 -2.87970 D12 -1.84761 -0.00001 0.00000 -0.00027 -0.00027 -1.84788 D13 1.27792 -0.00001 0.00000 -0.00024 -0.00024 1.27768 D14 2.41888 0.00000 0.00000 -0.00023 -0.00023 2.41865 D15 -0.73878 0.00000 0.00000 -0.00020 -0.00020 -0.73898 D16 1.03465 0.00001 0.00000 0.00062 0.00062 1.03526 D17 -3.11602 0.00001 0.00000 0.00088 0.00088 -3.11513 D18 -1.07837 0.00000 0.00000 0.00079 0.00079 -1.07759 D19 -1.07835 0.00000 0.00000 0.00076 0.00076 -1.07759 D20 1.05417 0.00001 0.00000 0.00103 0.00103 1.05520 D21 3.09182 0.00000 0.00000 0.00093 0.00093 3.09275 D22 -3.11597 0.00001 0.00000 0.00084 0.00084 -3.11513 D23 -0.98345 0.00002 0.00000 0.00111 0.00111 -0.98234 D24 1.05419 0.00001 0.00000 0.00101 0.00101 1.05520 D25 -0.77156 0.00001 0.00000 -0.00012 -0.00012 -0.77168 D26 1.34227 -0.00001 0.00000 -0.00030 -0.00030 1.34198 D27 -2.91559 0.00000 0.00000 -0.00014 -0.00014 -2.91573 D28 -2.90606 0.00001 0.00000 -0.00025 -0.00025 -2.90631 D29 -0.79222 -0.00001 0.00000 -0.00043 -0.00043 -0.79266 D30 1.23310 0.00000 0.00000 -0.00028 -0.00028 1.23282 D31 1.34216 0.00001 0.00000 -0.00029 -0.00029 1.34187 D32 -2.82719 -0.00001 0.00000 -0.00047 -0.00047 -2.82766 D33 -0.80186 0.00000 0.00000 -0.00032 -0.00032 -0.80218 D34 0.27839 -0.00001 0.00000 -0.00046 -0.00046 0.27793 D35 -2.88015 0.00000 0.00000 0.00045 0.00045 -2.87970 D36 -1.84739 -0.00002 0.00000 -0.00049 -0.00049 -1.84788 D37 1.27726 0.00000 0.00000 0.00043 0.00043 1.27768 D38 2.41908 -0.00001 0.00000 -0.00043 -0.00043 2.41865 D39 -0.73946 0.00001 0.00000 0.00048 0.00048 -0.73898 D40 -0.02635 0.00000 0.00000 0.00065 0.00065 -0.02570 D41 3.13236 0.00001 0.00000 0.00061 0.00061 3.13297 D42 3.13330 -0.00002 0.00000 -0.00033 -0.00033 3.13297 D43 0.00883 -0.00001 0.00000 -0.00037 -0.00037 0.00846 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001403 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-8.538076D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5372 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5008 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1104 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1079 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5346 -DE/DX = 0.0 ! ! R6 R(2,8) 1.107 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1048 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5372 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1048 -DE/DX = 0.0 ! ! R10 R(3,16) 1.107 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5008 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1104 -DE/DX = 0.0 ! ! R13 R(4,13) 1.1079 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3369 -DE/DX = 0.0001 ! ! R15 R(5,14) 1.0885 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.5273 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.8157 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.692 -DE/DX = 0.0 ! ! A4 A(6,1,10) 108.6126 -DE/DX = 0.0 ! ! A5 A(6,1,11) 110.0341 -DE/DX = 0.0 ! ! A6 A(10,1,11) 105.941 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8826 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.5435 -DE/DX = 0.0 ! ! A9 A(1,2,9) 110.08 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.6109 -DE/DX = 0.0 ! ! A11 A(3,2,9) 110.2751 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.3425 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.881 -DE/DX = 0.0 ! ! A14 A(2,3,7) 110.2741 -DE/DX = 0.0 ! ! A15 A(2,3,16) 109.6127 -DE/DX = 0.0 ! ! A16 A(4,3,7) 110.0795 -DE/DX = 0.0 ! ! A17 A(4,3,16) 109.5446 -DE/DX = 0.0 ! ! A18 A(7,3,16) 106.3429 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.5259 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.8151 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.6932 -DE/DX = 0.0 ! ! A22 A(5,4,12) 108.6139 -DE/DX = 0.0 ! ! A23 A(5,4,13) 110.0335 -DE/DX = 0.0 ! ! A24 A(12,4,13) 105.9413 -DE/DX = 0.0 ! ! A25 A(4,5,6) 123.4026 -DE/DX = 0.0 ! ! A26 A(4,5,14) 114.9177 -DE/DX = 0.0 ! ! A27 A(6,5,14) 121.6724 -DE/DX = 0.0 ! ! A28 A(1,6,5) 123.4032 -DE/DX = 0.0 ! ! A29 A(1,6,15) 114.9178 -DE/DX = 0.0 ! ! A30 A(5,6,15) 121.6724 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -44.1964 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 76.9091 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -166.4969 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 76.9171 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -161.9773 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -45.3833 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -167.041 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -45.9354 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 70.6586 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 15.939 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) -164.9815 -DE/DX = 0.0 ! ! D12 D(10,1,6,5) -105.86 -DE/DX = 0.0 ! ! D13 D(10,1,6,15) 73.2195 -DE/DX = 0.0 ! ! D14 D(11,1,6,5) 138.5914 -DE/DX = 0.0 ! ! D15 D(11,1,6,15) -42.3291 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 59.281 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) -178.5346 -DE/DX = 0.0 ! ! D18 D(1,2,3,16) -61.7862 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -61.7847 -DE/DX = 0.0 ! ! D20 D(8,2,3,7) 60.3997 -DE/DX = 0.0 ! ! D21 D(8,2,3,16) 177.148 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) -178.5322 -DE/DX = 0.0 ! ! D23 D(9,2,3,7) -56.3478 -DE/DX = 0.0 ! ! D24 D(9,2,3,16) 60.4006 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -44.2072 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 76.9067 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -167.0508 -DE/DX = 0.0 ! ! D28 D(7,3,4,5) -166.505 -DE/DX = 0.0 ! ! D29 D(7,3,4,12) -45.3911 -DE/DX = 0.0 ! ! D30 D(7,3,4,13) 70.6514 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 76.9001 -DE/DX = 0.0 ! ! D32 D(16,3,4,12) -161.986 -DE/DX = 0.0 ! ! D33 D(16,3,4,13) -45.9434 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 15.9507 -DE/DX = 0.0 ! ! D35 D(3,4,5,14) -165.0203 -DE/DX = 0.0 ! ! D36 D(12,4,5,6) -105.8476 -DE/DX = 0.0 ! ! D37 D(12,4,5,14) 73.1814 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 138.6031 -DE/DX = 0.0 ! ! D39 D(13,4,5,14) -42.3679 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -1.5098 -DE/DX = 0.0 ! ! D41 D(4,5,6,15) 179.4711 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) 179.5249 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 01 15:20:42 2017.