Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3344. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 25-Feb-2018 ****************************************** %chk=H:\2017-2018 labs\computational\excercise 1\yz20215_E1_TS_min and MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.19035 1.42576 0.50247 H 0.01773 1.08028 1.51684 H -0.00855 2.48101 0.37125 C 1.2009 0.80931 -0.28196 H 1.76904 1.42417 -0.97847 C 1.34769 -0.55678 -0.28687 C 0.50085 -1.37859 0.49691 H 0.24616 -1.08406 1.50831 H 0.50514 -2.44818 0.34583 H 2.03071 -1.03083 -0.99102 C -1.49956 0.57617 -0.24269 C -1.37257 -0.8406 -0.24783 H -1.46511 1.10002 -1.19138 H -2.15988 1.03591 0.48322 H -1.91322 -1.42101 0.4875 H -1.22794 -1.34893 -1.19234 Add virtual bond connecting atoms C11 and C1 Dist= 3.84D+00. Add virtual bond connecting atoms C12 and C7 Dist= 3.94D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0854 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0818 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.42 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.0329 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.089 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.374 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.4166 calculate D2E/DX2 analytically ! ! R8 R(6,10) 1.0895 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0838 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0802 calculate D2E/DX2 analytically ! ! R11 R(7,12) 2.0866 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.4225 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0843 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0823 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2399 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.4229 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 94.4354 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.1619 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 102.1431 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 101.9855 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.6504 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.6383 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 120.2212 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 120.7275 calculate D2E/DX2 analytically ! ! A11 A(4,6,10) 120.1254 calculate D2E/DX2 analytically ! ! A12 A(7,6,10) 118.6795 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 119.9443 calculate D2E/DX2 analytically ! ! A14 A(6,7,9) 119.647 calculate D2E/DX2 analytically ! ! A15 A(6,7,12) 100.9333 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 113.6128 calculate D2E/DX2 analytically ! ! A17 A(8,7,12) 92.9818 calculate D2E/DX2 analytically ! ! A18 A(9,7,12) 102.0604 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 110.0815 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 95.3013 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 94.801 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 118.3727 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 118.6441 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 113.6095 calculate D2E/DX2 analytically ! ! A25 A(7,12,11) 109.613 calculate D2E/DX2 analytically ! ! A26 A(7,12,15) 93.8863 calculate D2E/DX2 analytically ! ! A27 A(7,12,16) 94.0367 calculate D2E/DX2 analytically ! ! A28 A(11,12,15) 119.1689 calculate D2E/DX2 analytically ! ! A29 A(11,12,16) 118.8738 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 114.0821 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -144.8336 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 43.1805 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 1.6246 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -170.3612 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) 113.0148 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) -58.971 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -69.6268 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) 167.5491 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 53.2544 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 175.4429 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) 52.6188 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -61.6759 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) 51.7171 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) -71.1069 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) 174.5983 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -0.4381 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,10) 171.6131 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -172.2982 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,10) -0.247 calculate D2E/DX2 analytically ! ! D20 D(4,6,7,8) -41.9818 calculate D2E/DX2 analytically ! ! D21 D(4,6,7,9) 168.7285 calculate D2E/DX2 analytically ! ! D22 D(4,6,7,12) 57.9468 calculate D2E/DX2 analytically ! ! D23 D(10,6,7,8) 145.8541 calculate D2E/DX2 analytically ! ! D24 D(10,6,7,9) -3.4357 calculate D2E/DX2 analytically ! ! D25 D(10,6,7,12) -114.2173 calculate D2E/DX2 analytically ! ! D26 D(6,7,12,11) -50.6762 calculate D2E/DX2 analytically ! ! D27 D(6,7,12,15) -173.5509 calculate D2E/DX2 analytically ! ! D28 D(6,7,12,16) 71.9425 calculate D2E/DX2 analytically ! ! D29 D(8,7,12,11) 70.5982 calculate D2E/DX2 analytically ! ! D30 D(8,7,12,15) -52.2766 calculate D2E/DX2 analytically ! ! D31 D(8,7,12,16) -166.7831 calculate D2E/DX2 analytically ! ! D32 D(9,7,12,11) -174.4864 calculate D2E/DX2 analytically ! ! D33 D(9,7,12,15) 62.6388 calculate D2E/DX2 analytically ! ! D34 D(9,7,12,16) -51.8677 calculate D2E/DX2 analytically ! ! D35 D(1,11,12,7) -0.543 calculate D2E/DX2 analytically ! ! D36 D(1,11,12,15) 105.7947 calculate D2E/DX2 analytically ! ! D37 D(1,11,12,16) -106.9129 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,7) 107.471 calculate D2E/DX2 analytically ! ! D39 D(13,11,12,15) -146.1913 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,16) 1.101 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,7) -108.0743 calculate D2E/DX2 analytically ! ! D42 D(14,11,12,15) -1.7365 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,16) 145.5558 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190350 1.425755 0.502467 2 1 0 0.017729 1.080284 1.516844 3 1 0 -0.008552 2.481008 0.371254 4 6 0 1.200898 0.809313 -0.281955 5 1 0 1.769036 1.424169 -0.978468 6 6 0 1.347689 -0.556775 -0.286865 7 6 0 0.500852 -1.378592 0.496914 8 1 0 0.246158 -1.084064 1.508314 9 1 0 0.505143 -2.448175 0.345825 10 1 0 2.030715 -1.030833 -0.991019 11 6 0 -1.499560 0.576168 -0.242688 12 6 0 -1.372574 -0.840598 -0.247834 13 1 0 -1.465114 1.100015 -1.191378 14 1 0 -2.159884 1.035907 0.483224 15 1 0 -1.913219 -1.421007 0.487500 16 1 0 -1.227942 -1.348932 -1.192335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085407 0.000000 3 H 1.081821 1.809722 0.000000 4 C 1.420044 2.170021 2.164259 0.000000 5 H 2.164583 3.067884 2.469510 1.089017 0.000000 6 C 2.427530 2.775270 3.391259 1.373961 2.140090 7 C 2.821490 2.705501 3.895099 2.425619 3.411819 8 H 2.704447 2.176386 3.750669 2.775152 3.846359 9 H 3.889854 3.749517 4.955943 3.389603 4.283249 10 H 3.413542 3.846856 4.283389 2.139511 2.468941 11 C 2.032941 2.377446 2.495685 2.710788 3.456038 12 C 2.853426 2.955811 3.643747 3.057144 3.941156 13 H 2.390769 3.087666 2.543724 2.831815 3.257320 14 H 2.382426 2.410879 2.594048 3.454229 4.209953 15 H 3.539672 3.323337 4.343615 3.906931 4.878841 16 H 3.547223 3.846094 4.312791 3.374326 4.088729 6 7 8 9 10 6 C 0.000000 7 C 1.416625 0.000000 8 H 2.171191 1.083765 0.000000 9 H 2.165081 1.080210 1.810871 0.000000 10 H 1.089536 2.162258 3.071505 2.474546 0.000000 11 C 3.064692 2.893051 2.978239 3.675844 3.950354 12 C 2.735308 2.086579 2.400755 2.542156 3.488680 13 H 3.387471 3.585923 3.871303 4.339880 4.098961 14 H 3.928453 3.592981 3.366619 4.388630 4.899584 15 H 3.461222 2.414462 2.412157 2.631277 4.229996 16 H 2.842756 2.417265 3.088144 2.564733 3.280329 11 12 13 14 15 11 C 0.000000 12 C 1.422455 0.000000 13 H 1.084258 2.159819 0.000000 14 H 1.083668 2.162308 1.814141 0.000000 15 H 2.166332 1.081613 3.061859 2.469269 0.000000 16 H 2.163704 1.082314 2.460405 3.059979 1.815667 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 0.190350 1.425755 0.502467 2 1 0 0.017729 1.080284 1.516844 3 1 0 -0.008552 2.481008 0.371254 4 6 0 1.200898 0.809313 -0.281955 5 1 0 1.769036 1.424169 -0.978468 6 6 0 1.347689 -0.556775 -0.286865 7 6 0 0.500852 -1.378592 0.496914 8 1 0 0.246158 -1.084064 1.508314 9 1 0 0.505143 -2.448175 0.345825 10 1 0 2.030715 -1.030833 -0.991019 11 6 0 -1.499560 0.576168 -0.242688 12 6 0 -1.372574 -0.840598 -0.247834 13 1 0 -1.465114 1.100015 -1.191378 14 1 0 -2.159884 1.035907 0.483224 15 1 0 -1.913219 -1.421007 0.487500 16 1 0 -1.227942 -1.348932 -1.192335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4094325 3.8478782 2.4419877 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.359709446790 2.694286554421 0.949525226218 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.033503013252 2.041440986938 2.866419951716 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -0.016160803210 4.688425736125 0.701568591143 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.269368377463 1.529379942757 -0.532817526393 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.342993636525 2.691289363078 -1.849036344387 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.546763092079 -1.052152258633 -0.542096081705 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 C7 Shell 7 SP 6 bf 16 - 19 0.946473038273 -2.605161274013 0.939031577002 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.465171146572 -2.048584001721 2.850300587802 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 21 - 21 0.954581795048 -4.626380220636 0.653514745310 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 3.837495147985 -1.947992086814 -1.872754297081 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.833757688553 1.088799890096 -0.458613650333 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 C12 Shell 12 SP 6 bf 27 - 30 -2.593789002750 -1.588499851181 -0.468338181013 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -2.768664153744 2.078727253760 -2.251377935340 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 -4.081589182569 1.957580728548 0.913161226243 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 -3.615460019371 -2.685313876895 0.921241695187 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -2.320474160293 -2.549111903066 -2.253186403249 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 143.6389293830 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) = 0.108807467683 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 1.0052 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 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= 48 RMS=1.64D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.13D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.41D-04 Max=5.89D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.33D-04 Max=1.40D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.92D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.89D-06 Max=1.71D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.07D-07 Max=6.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 47 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.20D-08 Max=1.81D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.59D-09 Max=2.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 -- -1.04818 -0.94722 -0.91516 -0.80722 -0.75021 Alpha occ. eigenvalues -- -0.65374 -0.61490 -0.58497 -0.52311 -0.50764 Alpha occ. eigenvalues -- -0.49643 -0.46868 -0.46044 -0.43813 -0.43001 Alpha occ. eigenvalues -- -0.33063 -0.32329 Alpha virt. eigenvalues -- 0.02259 0.03098 0.10037 0.18681 0.19012 Alpha virt. eigenvalues -- 0.19918 0.21088 0.21587 0.21717 0.22805 Alpha virt. eigenvalues -- 0.23130 0.23440 0.23957 0.24113 0.24242 Alpha virt. eigenvalues -- 0.24281 0.24902 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04818 -0.94722 -0.91516 -0.80722 -0.75021 1 1 C 1S 0.34612 -0.03061 0.47224 0.37987 -0.05588 2 1PX 0.05614 -0.12309 0.05747 -0.04980 -0.17015 3 1PY -0.08945 0.02124 0.02573 0.07886 0.00124 4 1PZ -0.05458 0.02332 -0.04641 0.11446 0.03020 5 2 H 1S 0.15691 0.00779 0.18232 0.23730 0.00774 6 3 H 1S 0.12287 0.00760 0.23364 0.21947 -0.00386 7 4 C 1S 0.44043 -0.28689 0.28408 -0.25688 -0.17819 8 1PX -0.07352 -0.04027 -0.09710 -0.17462 0.00375 9 1PY -0.09283 0.08790 0.19070 0.18487 -0.12922 10 1PZ 0.05248 0.00009 0.05879 0.16791 -0.01476 11 5 H 1S 0.14664 -0.11757 0.14028 -0.16856 -0.11820 12 6 C 1S 0.43834 -0.31328 -0.26314 -0.24864 0.18536 13 1PX -0.08993 -0.01399 0.05694 -0.13125 0.03082 14 1PY 0.07668 -0.07400 0.21340 -0.22502 -0.12074 15 1PZ 0.05279 -0.00638 -0.05843 0.16812 0.00306 16 7 C 1S 0.33773 -0.08158 -0.46891 0.38759 0.04236 17 1PX 0.03746 -0.11513 -0.05032 -0.02955 0.16131 18 1PY 0.10056 -0.04637 0.01348 -0.08778 0.03465 19 1PZ -0.05370 0.03009 0.04620 0.11144 -0.04034 20 8 H 1S 0.15350 -0.01123 -0.18325 0.23964 -0.02169 21 9 H 1S 0.11875 -0.01632 -0.23262 0.22281 -0.00197 22 10 H 1S 0.14569 -0.13006 -0.13056 -0.16407 0.12615 23 11 C 1S 0.26653 0.51244 0.10254 -0.12614 0.41533 24 1PX 0.05003 -0.03963 0.03192 0.06326 -0.07929 25 1PY -0.05041 -0.13328 0.10111 0.09421 0.25913 26 1PZ 0.01063 -0.00876 0.01403 0.06291 -0.01131 27 12 C 1S 0.26059 0.49882 -0.15878 -0.14301 -0.41494 28 1PX 0.03764 -0.06525 -0.03771 0.07712 0.02406 29 1PY 0.06201 0.13265 0.07687 -0.07054 0.27149 30 1PZ 0.01017 -0.00862 -0.00999 0.06020 0.00931 31 13 H 1S 0.11472 0.21023 0.07192 -0.06214 0.27238 32 14 H 1S 0.10780 0.22334 0.06878 -0.02917 0.28759 33 15 H 1S 0.10520 0.21412 -0.09379 -0.03908 -0.28880 34 16 H 1S 0.11194 0.20129 -0.09593 -0.07086 -0.27285 6 7 8 9 10 O O O O O Eigenvalues -- -0.65374 -0.61490 -0.58497 -0.52311 -0.50764 1 1 C 1S -0.23328 0.05519 -0.01310 -0.00345 0.02472 2 1PX 0.15096 -0.03039 -0.08321 -0.21335 0.00637 3 1PY -0.10059 0.34185 0.07089 0.03993 -0.03258 4 1PZ -0.25301 -0.14133 0.17661 0.33646 0.14403 5 2 H 1S -0.24520 -0.13255 0.11356 0.24530 0.12175 6 3 H 1S -0.17620 0.26289 0.03701 0.03107 -0.03140 7 4 C 1S 0.28968 0.00490 0.02224 -0.02844 -0.01769 8 1PX 0.05608 0.12965 0.21764 0.25319 0.10966 9 1PY 0.19168 0.30428 -0.01731 -0.25664 0.11779 10 1PZ -0.11080 -0.23648 -0.10254 -0.11888 -0.06023 11 5 H 1S 0.27126 0.25855 0.12501 0.03099 0.11159 12 6 C 1S -0.28850 0.00900 0.01554 -0.02373 -0.03134 13 1PX -0.09442 0.19159 0.20335 0.19336 0.15498 14 1PY 0.17198 -0.27034 0.06747 0.30339 -0.08817 15 1PZ 0.10787 -0.24151 -0.09912 -0.11814 -0.09491 16 7 C 1S 0.23441 0.05182 -0.00721 -0.00388 0.01482 17 1PX -0.12957 0.03975 -0.06725 -0.20102 -0.00688 18 1PY -0.13772 -0.33614 -0.09046 -0.07579 -0.06822 19 1PZ 0.24706 -0.14940 0.17631 0.34145 0.10573 20 8 H 1S 0.24229 -0.13617 0.11647 0.25098 0.07470 21 9 H 1S 0.18103 0.25926 0.04099 0.02297 0.04028 22 10 H 1S -0.26762 0.26281 0.11688 0.03537 0.12993 23 11 C 1S 0.13588 0.00036 -0.00101 -0.01588 0.03998 24 1PX -0.05014 -0.02720 -0.21314 0.06408 0.19488 25 1PY 0.07524 0.10410 0.01625 0.16006 -0.54141 26 1PZ -0.06222 -0.11992 0.42598 -0.23056 0.00017 27 12 C 1S -0.13444 0.00890 -0.00266 -0.01550 0.03493 28 1PX 0.03348 -0.00932 -0.20301 0.09569 0.09314 29 1PY 0.08702 -0.11087 -0.05561 -0.14408 0.56839 30 1PZ 0.04674 -0.12129 0.42704 -0.24006 -0.01275 31 13 H 1S 0.12386 0.10774 -0.24731 0.18915 -0.16966 32 14 H 1S 0.07248 -0.01021 0.28562 -0.08766 -0.23605 33 15 H 1S -0.07876 -0.00537 0.28413 -0.09307 -0.24697 34 16 H 1S -0.11564 0.11336 -0.24921 0.19530 -0.16171 11 12 13 14 15 O O O O O Eigenvalues -- -0.49643 -0.46868 -0.46044 -0.43813 -0.43001 1 1 C 1S -0.04117 -0.02254 -0.06410 -0.00271 0.02779 2 1PX -0.12015 0.32519 -0.13663 0.12131 0.10215 3 1PY 0.46068 -0.08881 0.07503 0.34159 0.03186 4 1PZ -0.15936 0.22411 0.24546 -0.00345 -0.27307 5 2 H 1S -0.20819 0.13153 0.13907 -0.12997 -0.19720 6 3 H 1S 0.34747 -0.15002 0.01682 0.25335 0.05314 7 4 C 1S -0.07565 0.02439 0.04497 0.04031 -0.01440 8 1PX 0.12425 0.20772 0.24189 0.11573 -0.18999 9 1PY 0.02841 0.30180 0.02316 -0.30095 -0.01922 10 1PZ -0.15677 0.24836 -0.21419 0.25589 0.15390 11 5 H 1S 0.09427 0.11079 0.24825 -0.20450 -0.18756 12 6 C 1S 0.07140 0.01122 -0.04528 0.04187 0.01736 13 1PX -0.08321 0.23171 -0.28280 0.05522 0.18852 14 1PY -0.04005 -0.25056 0.02280 0.31701 0.02402 15 1PZ 0.16052 0.26422 0.18501 0.24506 -0.14369 16 7 C 1S 0.04419 -0.01164 0.06649 -0.00259 -0.02761 17 1PX 0.04516 0.30230 0.07627 0.16747 -0.09473 18 1PY 0.48142 0.13930 0.06751 -0.30676 0.00122 19 1PZ 0.19703 0.16253 -0.27958 -0.01255 0.26862 20 8 H 1S 0.23125 0.08716 -0.16529 -0.13179 0.18883 21 9 H 1S -0.35663 -0.13223 0.01754 0.24897 -0.04782 22 10 H 1S -0.06422 0.07428 -0.27347 -0.19434 0.18294 23 11 C 1S -0.02419 -0.00383 -0.00122 -0.00443 -0.00260 24 1PX 0.02698 -0.29308 -0.12909 -0.20222 -0.13973 25 1PY -0.05994 0.00790 -0.02063 -0.19030 -0.01889 26 1PZ -0.06969 -0.14997 0.30298 -0.09441 0.35838 27 12 C 1S 0.03288 -0.00516 0.00184 -0.00027 0.00243 28 1PX -0.01121 -0.24945 0.16036 -0.23271 0.12641 29 1PY 0.05264 -0.05585 0.02384 0.15059 0.01492 30 1PZ 0.06328 -0.19221 -0.28252 -0.06338 -0.35553 31 13 H 1S 0.01912 0.08210 -0.22194 -0.02013 -0.26946 32 14 H 1S -0.07847 0.05638 0.22370 -0.02460 0.25919 33 15 H 1S 0.03211 0.00972 -0.23225 -0.01128 -0.25612 34 16 H 1S -0.05176 0.10909 0.20677 -0.04246 0.26321 16 17 18 19 20 O O V V V Eigenvalues -- -0.33063 -0.32329 0.02259 0.03098 0.10037 1 1 C 1S 0.04127 -0.06162 -0.08749 -0.07439 -0.07577 2 1PX -0.39375 0.20339 0.38877 0.22541 0.35712 3 1PY -0.17845 0.11971 0.17082 0.11893 0.15587 4 1PZ -0.23674 0.04711 0.21051 0.12367 0.16863 5 2 H 1S -0.07075 -0.08453 0.03925 -0.07267 0.02600 6 3 H 1S -0.04237 0.03050 0.00605 0.00210 -0.02414 7 4 C 1S 0.00707 -0.00020 -0.00344 0.01259 -0.04838 8 1PX 0.12829 0.36049 -0.26533 0.28334 -0.27149 9 1PY 0.00366 0.07872 -0.06800 0.02689 -0.03014 10 1PZ 0.03487 0.41371 -0.27696 0.27328 -0.31312 11 5 H 1S 0.05704 -0.03393 -0.03342 -0.03083 -0.01115 12 6 C 1S -0.00167 0.00452 0.00310 -0.01180 0.04668 13 1PX 0.31053 0.23453 0.00429 -0.40078 0.27078 14 1PY -0.00514 0.01694 0.02925 -0.01485 0.02830 15 1PZ 0.38539 0.16297 -0.00586 -0.39409 0.30336 16 7 C 1S -0.06766 0.01656 -0.10929 -0.01537 0.06272 17 1PX 0.37634 -0.32729 0.48302 0.15679 -0.34461 18 1PY -0.11459 0.06711 -0.12040 -0.02245 0.07607 19 1PZ 0.13246 -0.20824 0.24077 0.07990 -0.15201 20 8 H 1S -0.05756 -0.09021 -0.02538 0.07643 -0.02634 21 9 H 1S 0.04809 -0.02571 0.00498 -0.00193 0.02419 22 10 H 1S -0.05686 0.04357 -0.04623 -0.00449 0.00636 23 11 C 1S 0.04882 0.06514 0.02997 0.11558 0.08517 24 1PX 0.46706 0.15000 0.09276 0.48272 0.35513 25 1PY 0.10603 0.10636 0.03521 0.15408 0.11739 26 1PZ 0.20010 0.05315 0.04274 0.20397 0.15440 27 12 C 1S 0.04184 0.06475 0.10283 -0.04953 -0.07269 28 1PX -0.01781 0.52426 0.46914 -0.25918 -0.34368 29 1PY -0.06613 -0.04329 -0.05731 0.02772 0.04537 30 1PZ -0.02612 0.20918 0.18904 -0.10127 -0.14049 31 13 H 1S -0.06607 0.05791 0.05722 -0.00727 -0.00558 32 14 H 1S -0.06484 0.04108 0.06719 -0.01940 -0.00222 33 15 H 1S 0.05753 -0.04355 0.02845 0.05806 0.00678 34 16 H 1S 0.07775 -0.03799 0.03133 0.04566 0.01039 21 22 23 24 25 V V V V V Eigenvalues -- 0.18681 0.19012 0.19918 0.21088 0.21587 1 1 C 1S 0.21198 -0.07488 0.03440 -0.01020 0.20021 2 1PX 0.28333 -0.19283 0.03110 -0.00977 0.15556 3 1PY -0.16502 0.22054 -0.03372 0.03219 0.09760 4 1PZ -0.30857 0.06718 -0.03106 -0.02277 -0.32189 5 2 H 1S 0.12201 0.05545 0.00084 0.03873 0.21382 6 3 H 1S 0.00379 -0.21418 -0.00053 -0.02862 -0.27202 7 4 C 1S -0.13436 -0.01668 0.00771 0.00522 -0.35426 8 1PX 0.35449 -0.14256 0.02984 0.00146 0.20773 9 1PY -0.12693 0.48792 -0.10559 0.01236 0.16065 10 1PZ -0.29297 0.05790 -0.02014 0.00527 -0.13180 11 5 H 1S -0.22901 -0.17836 0.02985 -0.00687 0.00921 12 6 C 1S -0.12586 -0.01015 -0.00462 0.01679 0.39052 13 1PX 0.29060 0.10900 -0.00909 -0.00566 -0.24437 14 1PY 0.07643 0.53836 -0.11170 -0.00598 0.08774 15 1PZ -0.27062 -0.12479 0.02161 0.00946 0.14441 16 7 C 1S 0.18296 0.12469 -0.03464 -0.01564 -0.22045 17 1PX 0.19634 0.19631 -0.02530 -0.00804 -0.17999 18 1PY 0.15569 0.29274 -0.04717 -0.02860 -0.01114 19 1PZ -0.27301 -0.13654 0.03026 -0.01056 0.30203 20 8 H 1S 0.12565 -0.02148 0.00248 0.02709 -0.16224 21 9 H 1S -0.04147 0.19977 -0.00813 -0.01714 0.21678 22 10 H 1S -0.26531 0.11178 -0.02983 -0.00497 -0.03475 23 11 C 1S 0.00347 -0.04856 -0.27127 -0.02295 0.01329 24 1PX -0.01751 -0.01869 -0.12344 0.18310 -0.02334 25 1PY -0.01398 0.11306 0.61144 -0.00167 -0.01982 26 1PZ -0.00868 -0.00085 -0.03182 -0.41126 -0.00347 27 12 C 1S -0.00613 0.05154 0.27899 -0.02178 -0.01195 28 1PX -0.01579 -0.00766 0.00835 0.16727 0.01860 29 1PY -0.01398 0.11251 0.61817 0.03416 -0.01583 30 1PZ -0.00625 0.00229 0.03282 -0.39342 0.02502 31 13 H 1S -0.00684 -0.01590 -0.10788 -0.37454 -0.00446 32 14 H 1S 0.00698 -0.02796 -0.09563 0.41839 -0.00715 33 15 H 1S -0.00119 0.02223 0.08906 0.40034 -0.01417 34 16 H 1S -0.00803 0.01414 0.09917 -0.36019 0.02331 26 27 28 29 30 V V V V V Eigenvalues -- 0.21717 0.22805 0.23130 0.23440 0.23957 1 1 C 1S 0.11985 -0.17931 0.38148 0.01964 0.09130 2 1PX 0.13956 0.01249 -0.04343 -0.02057 0.07519 3 1PY -0.34981 0.06692 0.15758 -0.01123 0.20844 4 1PZ 0.12469 -0.19683 0.16755 0.01134 -0.21695 5 2 H 1S -0.29544 0.33698 -0.32656 -0.03942 0.17010 6 3 H 1S 0.28116 0.04272 -0.37624 -0.02059 -0.25356 7 4 C 1S -0.26733 0.31314 0.01803 -0.08417 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0.11728 0.41099 -0.05251 28 1PX 0.00074 -0.05511 -0.02787 -0.16580 -0.00099 29 1PY -0.00074 -0.01752 -0.08804 -0.07142 0.02945 30 1PZ -0.03148 0.02409 -0.02953 0.05585 0.03235 31 13 H 1S -0.03406 0.05207 -0.12551 0.27858 0.04029 32 14 H 1S 0.02983 0.10465 -0.10207 0.43582 0.03956 33 15 H 1S 0.02772 -0.10336 -0.09960 -0.42512 0.02810 34 16 H 1S -0.03113 -0.03943 -0.12688 -0.25479 0.06849 31 32 33 34 V V V V Eigenvalues -- 0.24113 0.24242 0.24281 0.24902 1 1 C 1S 0.10469 0.08150 0.12059 0.30696 2 1PX -0.07972 -0.04294 -0.04821 -0.00590 3 1PY 0.29226 0.15139 -0.01585 -0.03686 4 1PZ -0.00097 -0.01530 0.07402 0.18527 5 2 H 1S 0.00307 -0.00727 -0.15120 -0.37234 6 3 H 1S -0.31366 -0.18719 -0.06882 -0.13677 7 4 C 1S 0.19129 0.09464 0.01975 0.10574 8 1PX -0.06029 -0.01198 0.04635 0.18873 9 1PY -0.27630 -0.14582 0.04819 0.04236 10 1PZ 0.09635 0.03520 -0.04274 -0.23647 11 5 H 1S 0.08261 0.02872 -0.07747 -0.28186 12 6 C 1S -0.14297 -0.07960 0.03293 -0.10644 13 1PX 0.13713 0.06008 0.02333 -0.19648 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29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12533 17 1PX 0.00000 0.98489 18 1PY 0.00000 0.00000 1.07872 19 1PZ 0.00000 0.00000 0.00000 1.07760 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85485 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86834 22 10 H 1S 0.00000 0.86258 23 11 C 1S 0.00000 0.00000 1.12025 24 1PX 0.00000 0.00000 0.00000 1.02100 25 1PY 0.00000 0.00000 0.00000 0.00000 1.01052 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11339 27 12 C 1S 0.00000 1.12249 28 1PX 0.00000 0.00000 1.01447 29 1PY 0.00000 0.00000 0.00000 1.01685 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11332 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 0.86070 32 14 H 1S 0.00000 0.86636 33 15 H 1S 0.00000 0.00000 0.86651 34 16 H 1S 0.00000 0.00000 0.00000 0.86049 Gross orbital populations: 1 1 1 C 1S 1.12404 2 1PX 0.97929 3 1PY 1.07922 4 1PZ 1.07506 5 2 H 1S 0.85558 6 3 H 1S 0.86933 7 4 C 1S 1.10101 8 1PX 1.00683 9 1PY 1.00506 10 1PZ 1.04955 11 5 H 1S 0.86210 12 6 C 1S 1.10034 13 1PX 1.01738 14 1PY 0.99085 15 1PZ 1.04571 16 7 C 1S 1.12533 17 1PX 0.98489 18 1PY 1.07872 19 1PZ 1.07760 20 8 H 1S 0.85485 21 9 H 1S 0.86834 22 10 H 1S 0.86258 23 11 C 1S 1.12025 24 1PX 1.02100 25 1PY 1.01052 26 1PZ 1.11339 27 12 C 1S 1.12249 28 1PX 1.01447 29 1PY 1.01685 30 1PZ 1.11332 31 13 H 1S 0.86070 32 14 H 1S 0.86636 33 15 H 1S 0.86651 34 16 H 1S 0.86049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.257611 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.855578 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.869334 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.162442 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862101 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154286 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.266540 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854853 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.868342 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862577 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.265150 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.267129 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.860698 0.000000 0.000000 0.000000 14 H 0.000000 0.866364 0.000000 0.000000 15 H 0.000000 0.000000 0.866506 0.000000 16 H 0.000000 0.000000 0.000000 0.860487 Mulliken charges: 1 1 C -0.257611 2 H 0.144422 3 H 0.130666 4 C -0.162442 5 H 0.137899 6 C -0.154286 7 C -0.266540 8 H 0.145147 9 H 0.131658 10 H 0.137423 11 C -0.265150 12 C -0.267129 13 H 0.139302 14 H 0.133636 15 H 0.133494 16 H 0.139513 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017477 4 C -0.024544 6 C -0.016864 7 C 0.010265 11 C 0.007787 12 C 0.005878 APT charges: 1 1 C -0.257611 2 H 0.144422 3 H 0.130666 4 C -0.162442 5 H 0.137899 6 C -0.154286 7 C -0.266540 8 H 0.145147 9 H 0.131658 10 H 0.137423 11 C -0.265150 12 C -0.267129 13 H 0.139302 14 H 0.133636 15 H 0.133494 16 H 0.139513 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.017477 4 C -0.024544 6 C -0.016864 7 C 0.010265 11 C 0.007787 12 C 0.005878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6193 Y= -0.0326 Z= 0.1147 Tot= 0.6306 N-N= 1.436389293830D+02 E-N=-2.454672880204D+02 KE=-2.099301855956D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.048180 -1.067243 2 O -0.947222 -0.968106 3 O -0.915164 -0.935421 4 O -0.807217 -0.820164 5 O -0.750209 -0.776675 6 O -0.653743 -0.679475 7 O -0.614901 -0.610189 8 O -0.584974 -0.585127 9 O -0.523113 -0.498155 10 O -0.507639 -0.488100 11 O -0.496433 -0.507816 12 O -0.468681 -0.459377 13 O -0.460442 -0.478367 14 O -0.438128 -0.444729 15 O -0.430009 -0.455696 16 O -0.330627 -0.364122 17 O -0.323288 -0.357747 18 V 0.022588 -0.259626 19 V 0.030981 -0.255592 20 V 0.100369 -0.218619 21 V 0.186810 -0.178170 22 V 0.190116 -0.158770 23 V 0.199180 -0.155158 24 V 0.210880 -0.235341 25 V 0.215875 -0.198635 26 V 0.217170 -0.225064 27 V 0.228047 -0.238632 28 V 0.231305 -0.242804 29 V 0.234401 -0.245641 30 V 0.239568 -0.209608 31 V 0.241128 -0.183967 32 V 0.242415 -0.199436 33 V 0.242810 -0.229346 34 V 0.249023 -0.214216 Total kinetic energy from orbitals=-2.099301855956D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 58.495 -0.199 57.232 -0.111 -0.299 24.213 Calling FoFJK, ICntrl= 100147 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 -0.033444296 -0.016825574 -0.014748087 2 1 0.000015049 0.000009988 -0.000018800 3 1 -0.000007716 0.000001849 0.000005656 4 6 -0.000015470 0.000069495 0.000009154 5 1 0.000023902 -0.000034709 0.000004878 6 6 -0.000006928 -0.000081115 0.000017631 7 6 -0.036220971 0.010448756 -0.014415102 8 1 0.000023326 -0.000006340 -0.000020761 9 1 -0.000025294 -0.000007721 -0.000012426 10 1 0.000018160 0.000031116 0.000012551 11 6 0.033408009 0.016843305 0.014737131 12 6 0.036193525 -0.010430904 0.014399332 13 1 -0.000000338 0.000001790 0.000027797 14 1 0.000009817 0.000008046 -0.000017111 15 1 0.000025897 -0.000012764 -0.000005172 16 1 0.000003329 -0.000015216 0.000023330 ------------------------------------------------------------------- Cartesian Forces: Max 0.036220971 RMS 0.011628959 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039770152 RMS 0.005995404 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10729 0.00037 0.00154 0.00856 0.01042 Eigenvalues --- 0.01632 0.01798 0.02269 0.02870 0.03029 Eigenvalues --- 0.03153 0.03179 0.03607 0.04155 0.04292 Eigenvalues --- 0.04467 0.04891 0.05017 0.05309 0.06377 Eigenvalues --- 0.06606 0.06832 0.07554 0.10166 0.10768 Eigenvalues --- 0.11002 0.13353 0.13565 0.25763 0.25858 Eigenvalues --- 0.25891 0.25982 0.26542 0.26999 0.27110 Eigenvalues --- 0.27531 0.27900 0.28110 0.40725 0.47959 Eigenvalues --- 0.48457 0.64725 Eigenvectors required to have negative eigenvalues: R11 R4 R12 D43 D39 1 -0.59682 -0.58872 0.18026 -0.15173 0.14997 R3 R7 D20 D2 D23 1 0.14933 0.14785 -0.13160 0.13068 -0.12984 RFO step: Lambda0=1.817370775D-02 Lambda=-9.46091554D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.935 Iteration 1 RMS(Cart)= 0.03863732 RMS(Int)= 0.00250589 Iteration 2 RMS(Cart)= 0.00199382 RMS(Int)= 0.00153088 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00153088 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00153088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05112 -0.00002 0.00000 -0.00133 -0.00133 2.04979 R2 2.04435 0.00000 0.00000 0.00044 0.00044 2.04479 R3 2.68349 -0.00087 0.00000 -0.06740 -0.06713 2.61636 R4 3.84170 -0.03965 0.00000 0.11912 0.11889 3.96059 R5 2.05794 -0.00001 0.00000 0.00198 0.00198 2.05992 R6 2.59641 -0.00165 0.00000 0.04979 0.05031 2.64672 R7 2.67703 -0.00087 0.00000 -0.06454 -0.06427 2.61277 R8 2.05892 -0.00001 0.00000 0.00173 0.00173 2.06065 R9 2.04802 -0.00003 0.00000 0.00024 0.00024 2.04825 R10 2.04130 0.00001 0.00000 0.00213 0.00213 2.04343 R11 3.94306 -0.03977 0.00000 0.08315 0.08302 4.02609 R12 2.68805 0.00172 0.00000 -0.07218 -0.07270 2.61535 R13 2.04895 -0.00002 0.00000 -0.00192 -0.00192 2.04703 R14 2.04784 -0.00001 0.00000 -0.00124 -0.00124 2.04659 R15 2.04395 -0.00001 0.00000 0.00065 0.00065 2.04460 R16 2.04528 -0.00001 0.00000 -0.00009 -0.00009 2.04519 A1 1.97641 -0.00005 0.00000 0.00652 0.00262 1.97903 A2 2.08432 0.00057 0.00000 0.04313 0.03842 2.12274 A3 1.64821 -0.00044 0.00000 -0.09247 -0.09116 1.55705 A4 2.07977 -0.00039 0.00000 0.02528 0.02346 2.10323 A5 1.78273 0.00095 0.00000 -0.01560 -0.01517 1.76756 A6 1.77998 -0.00069 0.00000 -0.02882 -0.02807 1.75191 A7 2.07084 0.00078 0.00000 0.02040 0.02040 2.09124 A8 2.10554 -0.00147 0.00000 0.00289 0.00229 2.10782 A9 2.09826 0.00059 0.00000 -0.02740 -0.02725 2.07101 A10 2.10709 -0.00142 0.00000 0.00333 0.00274 2.10983 A11 2.09658 0.00057 0.00000 -0.02695 -0.02679 2.06979 A12 2.07135 0.00075 0.00000 0.01975 0.01976 2.09111 A13 2.09342 0.00058 0.00000 0.03839 0.03448 2.12790 A14 2.08823 -0.00042 0.00000 0.02031 0.01904 2.10728 A15 1.76162 -0.00067 0.00000 -0.02284 -0.02210 1.73952 A16 1.98292 -0.00003 0.00000 0.00171 -0.00130 1.98162 A17 1.62284 -0.00046 0.00000 -0.08785 -0.08672 1.53612 A18 1.78129 0.00095 0.00000 -0.00981 -0.00965 1.77164 A19 1.92128 0.00216 0.00000 -0.00267 -0.00281 1.91848 A20 1.66332 -0.00087 0.00000 -0.07141 -0.07007 1.59325 A21 1.65459 -0.00085 0.00000 -0.07674 -0.07547 1.57912 A22 2.06599 0.00022 0.00000 0.04058 0.03763 2.10362 A23 2.07073 -0.00074 0.00000 0.03593 0.03341 2.10414 A24 1.98286 0.00019 0.00000 0.00936 0.00278 1.98564 A25 1.91311 0.00222 0.00000 0.00285 0.00255 1.91566 A26 1.63863 -0.00087 0.00000 -0.07173 -0.07069 1.56794 A27 1.64125 -0.00094 0.00000 -0.06843 -0.06723 1.57402 A28 2.07989 -0.00074 0.00000 0.03090 0.02904 2.10893 A29 2.07474 0.00028 0.00000 0.03635 0.03393 2.10866 A30 1.99111 0.00017 0.00000 0.00450 -0.00121 1.98990 D1 -2.52782 -0.00010 0.00000 -0.16585 -0.16725 -2.69507 D2 0.75364 0.00066 0.00000 -0.13024 -0.13151 0.62213 D3 0.02836 0.00014 0.00000 -0.02427 -0.02374 0.00461 D4 -2.97336 0.00090 0.00000 0.01133 0.01199 -2.96137 D5 1.97248 0.00067 0.00000 -0.05183 -0.05167 1.92081 D6 -1.02924 0.00142 0.00000 -0.01622 -0.01593 -1.04517 D7 -1.21522 0.00062 0.00000 0.00038 -0.00038 -1.21560 D8 2.92428 0.00005 0.00000 -0.00879 -0.00815 2.91614 D9 0.92946 0.00010 0.00000 0.00203 0.00071 0.93017 D10 3.06206 0.00061 0.00000 0.02178 0.02093 3.08299 D11 0.91837 0.00005 0.00000 0.01261 0.01317 0.93154 D12 -1.07645 0.00009 0.00000 0.02342 0.02202 -1.05443 D13 0.90263 0.00093 0.00000 0.01179 0.01187 0.91451 D14 -1.24105 0.00037 0.00000 0.00262 0.00411 -1.23694 D15 3.04732 0.00041 0.00000 0.01343 0.01296 3.06027 D16 -0.00765 0.00000 0.00000 0.00116 0.00119 -0.00646 D17 2.99521 -0.00077 0.00000 -0.03002 -0.02926 2.96595 D18 -3.00717 0.00076 0.00000 0.03346 0.03273 -2.97444 D19 -0.00431 -0.00001 0.00000 0.00228 0.00228 -0.00203 D20 -0.73272 -0.00066 0.00000 0.12959 0.13059 -0.60213 D21 2.94487 -0.00092 0.00000 0.00315 0.00277 2.94764 D22 1.01136 -0.00146 0.00000 0.02218 0.02203 1.03339 D23 2.54563 0.00010 0.00000 0.16396 0.16506 2.71069 D24 -0.05996 -0.00016 0.00000 0.03752 0.03724 -0.02272 D25 -1.99347 -0.00069 0.00000 0.05655 0.05650 -1.93697 D26 -0.88447 -0.00097 0.00000 -0.01290 -0.01286 -0.89733 D27 -3.02904 -0.00044 0.00000 -0.01440 -0.01378 -3.04282 D28 1.25563 -0.00041 0.00000 -0.00384 -0.00516 1.25047 D29 1.23217 -0.00062 0.00000 0.00008 0.00079 1.23296 D30 -0.91240 -0.00009 0.00000 -0.00141 -0.00013 -0.91252 D31 -2.91091 -0.00006 0.00000 0.00915 0.00850 -2.90242 D32 -3.04536 -0.00062 0.00000 -0.02251 -0.02174 -3.06710 D33 1.09325 -0.00009 0.00000 -0.02400 -0.02266 1.07060 D34 -0.90526 -0.00006 0.00000 -0.01344 -0.01403 -0.91929 D35 -0.00948 -0.00003 0.00000 0.00028 0.00032 -0.00915 D36 1.84647 0.00000 0.00000 -0.07190 -0.07235 1.77412 D37 -1.86598 -0.00050 0.00000 0.06521 0.06598 -1.80000 D38 1.87572 0.00046 0.00000 -0.06931 -0.07023 1.80549 D39 -2.55152 0.00050 0.00000 -0.14149 -0.14290 -2.69442 D40 0.01922 -0.00001 0.00000 -0.00438 -0.00457 0.01465 D41 -1.88625 -0.00003 0.00000 0.07943 0.08012 -1.80613 D42 -0.03031 0.00000 0.00000 0.00725 0.00745 -0.02286 D43 2.54043 -0.00050 0.00000 0.14436 0.14579 2.68621 Item Value Threshold Converged? Maximum Force 0.039770 0.000450 NO RMS Force 0.005995 0.000300 NO Maximum Displacement 0.128900 0.001800 NO RMS Displacement 0.038375 0.001200 NO Predicted change in Energy= 4.894507D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223622 1.430195 0.518379 2 1 0 -0.037260 1.042303 1.497186 3 1 0 0.000618 2.482367 0.399873 4 6 0 1.185274 0.822353 -0.270704 5 1 0 1.725621 1.408087 -1.014466 6 6 0 1.330850 -0.570629 -0.277455 7 6 0 0.523925 -1.372352 0.508509 8 1 0 0.177947 -1.054783 1.485375 9 1 0 0.511580 -2.445188 0.373743 10 1 0 1.978874 -1.023946 -1.028224 11 6 0 -1.513279 0.552990 -0.260263 12 6 0 -1.384868 -0.825019 -0.263514 13 1 0 -1.415175 1.116940 -1.179907 14 1 0 -2.112386 1.048390 0.493769 15 1 0 -1.862136 -1.428236 0.497391 16 1 0 -1.171482 -1.359828 -1.179891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084705 0.000000 3 H 1.082054 1.810888 0.000000 4 C 1.384520 2.160649 2.146795 0.000000 5 H 2.146183 3.090299 2.475897 1.090065 0.000000 6 C 2.421281 2.760911 3.398393 1.400584 2.148103 7 C 2.818607 2.668889 3.891595 2.421009 3.390335 8 H 2.666887 2.108133 3.704213 2.760826 3.835392 9 H 3.888757 3.704854 4.954045 3.397940 4.271855 10 H 3.390530 3.835606 4.271673 2.147663 2.445222 11 C 2.095852 2.346633 2.539717 2.711984 3.433728 12 C 2.878296 2.898794 3.646705 3.052788 3.902030 13 H 2.380748 3.011818 2.522809 2.770517 3.158597 14 H 2.367132 2.305001 2.555365 3.392649 4.139378 15 H 3.538567 3.230066 4.332688 3.865466 4.816892 16 H 3.551712 3.771396 4.316472 3.338088 4.010227 6 7 8 9 10 6 C 0.000000 7 C 1.382617 0.000000 8 H 2.161287 1.083890 0.000000 9 H 2.146913 1.081338 1.811149 0.000000 10 H 1.090452 2.144717 3.092324 2.477577 0.000000 11 C 3.058086 2.906571 2.914178 3.673022 3.907893 12 C 2.727643 2.130513 2.356650 2.574405 3.455302 13 H 3.347083 3.578747 3.789215 4.337623 4.015715 14 H 3.882252 3.579154 3.263778 4.370891 4.832126 15 H 3.395739 2.386741 2.297285 2.585345 4.152627 16 H 2.774688 2.392750 3.002941 2.534656 3.171839 11 12 13 14 15 11 C 0.000000 12 C 1.383983 0.000000 13 H 1.083241 2.147534 0.000000 14 H 1.083011 2.147655 1.814385 0.000000 15 H 2.149651 1.081958 3.080751 2.489240 0.000000 16 H 2.149747 1.082266 2.488728 3.079927 1.815202 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 0.257611 1.426156 0.511485 2 1 0 -0.003256 1.045943 1.493306 3 1 0 0.055475 2.482455 0.392261 4 6 0 1.200009 0.796758 -0.283901 5 1 0 1.746282 1.369506 -1.033426 6 6 0 1.316660 -0.598953 -0.288482 7 6 0 0.499748 -1.382026 0.505923 8 1 0 0.168394 -1.055173 1.484795 9 1 0 0.464101 -2.454675 0.373842 10 1 0 1.949019 -1.067277 -1.043386 11 6 0 -1.503367 0.583385 -0.250940 12 6 0 -1.403538 -0.796992 -0.251918 13 1 0 -1.401112 1.143123 -1.172703 14 1 0 -2.085923 1.092777 0.506729 15 1 0 -1.886970 -1.388488 0.514280 16 1 0 -1.208746 -1.338155 -1.168705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4094578 3.8552473 2.4534663 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0008871836 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:\2017-2018 labs\computational\excercise 1\yz20215_E1_TS_min and MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.000964 -0.002843 0.010364 Ang= 1.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112992399631 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0054 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 -0.003580236 -0.000737958 -0.002074043 2 1 -0.000554681 -0.000534728 -0.000093471 3 1 0.000213760 0.000372697 0.000420714 4 6 -0.000103313 0.005527372 0.000226067 5 1 -0.000255723 0.000000277 -0.000300244 6 6 0.001246752 -0.005472707 0.000202109 7 6 -0.004512109 0.000349847 -0.002340010 8 1 -0.000481674 0.000357301 -0.000056446 9 1 0.000309664 -0.000270815 0.000464754 10 1 -0.000255066 -0.000047021 -0.000283833 11 6 0.002562554 0.002518435 0.001580989 12 6 0.003979298 -0.002272936 0.001872072 13 1 0.000624083 0.000011865 -0.000256274 14 1 0.000223076 0.000158859 0.000515186 15 1 0.000119720 -0.000095664 0.000384619 16 1 0.000463894 0.000135175 -0.000262187 ------------------------------------------------------------------- Cartesian Forces: Max 0.005527372 RMS 0.001761747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005645337 RMS 0.000956144 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.11925 0.00036 0.00154 0.00928 0.01042 Eigenvalues --- 0.01719 0.01797 0.02267 0.02866 0.03030 Eigenvalues --- 0.03153 0.03177 0.03630 0.04154 0.04285 Eigenvalues --- 0.04456 0.04877 0.05000 0.05296 0.06372 Eigenvalues --- 0.06601 0.06851 0.07805 0.10115 0.10755 Eigenvalues --- 0.10987 0.13344 0.13524 0.25763 0.25858 Eigenvalues --- 0.25890 0.25981 0.26538 0.26994 0.27109 Eigenvalues --- 0.27524 0.27899 0.28110 0.40646 0.47947 Eigenvalues --- 0.48439 0.64477 Eigenvectors required to have negative eigenvalues: R11 R4 R12 D43 D39 1 -0.58982 -0.58695 0.17935 -0.15799 0.15617 R3 R7 D2 D1 D20 1 0.15011 0.14819 0.13705 0.13614 -0.13604 RFO step: Lambda0=1.740432122D-04 Lambda=-6.20305531D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.890 Iteration 1 RMS(Cart)= 0.03649870 RMS(Int)= 0.00099438 Iteration 2 RMS(Cart)= 0.00077822 RMS(Int)= 0.00067946 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00067946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04979 0.00024 0.00000 -0.00380 -0.00380 2.04600 R2 2.04479 0.00027 0.00000 -0.00554 -0.00554 2.03925 R3 2.61636 0.00026 0.00000 -0.02002 -0.01984 2.59653 R4 3.96059 -0.00416 0.00000 0.18897 0.18872 4.14931 R5 2.05992 0.00008 0.00000 0.00103 0.00103 2.06095 R6 2.64672 0.00565 0.00000 0.01644 0.01692 2.66364 R7 2.61277 0.00031 0.00000 0.00546 0.00577 2.61853 R8 2.06065 0.00006 0.00000 -0.00282 -0.00282 2.05783 R9 2.04825 0.00021 0.00000 0.00777 0.00777 2.05603 R10 2.04343 0.00021 0.00000 0.00570 0.00570 2.04913 R11 4.02609 -0.00469 0.00000 -0.19190 -0.19198 3.83410 R12 2.61535 0.00172 0.00000 -0.00471 -0.00518 2.61017 R13 2.04703 0.00028 0.00000 -0.00603 -0.00603 2.04100 R14 2.04659 0.00031 0.00000 -0.00690 -0.00690 2.03969 R15 2.04460 0.00027 0.00000 0.00746 0.00746 2.05206 R16 2.04519 0.00025 0.00000 0.00743 0.00743 2.05261 A1 1.97903 0.00000 0.00000 0.00791 0.00678 1.98581 A2 2.12274 0.00011 0.00000 0.01186 0.00865 2.13139 A3 1.55705 -0.00060 0.00000 -0.06465 -0.06458 1.49247 A4 2.10323 0.00000 0.00000 0.01991 0.01901 2.12224 A5 1.76756 0.00070 0.00000 0.00667 0.00692 1.77449 A6 1.75191 -0.00034 0.00000 -0.03765 -0.03717 1.71474 A7 2.09124 0.00010 0.00000 0.00604 0.00571 2.09695 A8 2.10782 -0.00029 0.00000 0.00043 0.00112 2.10895 A9 2.07101 0.00014 0.00000 -0.00705 -0.00739 2.06362 A10 2.10983 -0.00030 0.00000 -0.00510 -0.00431 2.10552 A11 2.06979 0.00016 0.00000 -0.00118 -0.00160 2.06819 A12 2.09111 0.00009 0.00000 0.00403 0.00358 2.09469 A13 2.12790 0.00007 0.00000 -0.01125 -0.01262 2.11528 A14 2.10728 -0.00003 0.00000 -0.00753 -0.00848 2.09880 A15 1.73952 -0.00021 0.00000 0.03394 0.03421 1.77374 A16 1.98162 -0.00001 0.00000 -0.00973 -0.01053 1.97109 A17 1.53612 -0.00049 0.00000 0.02901 0.02924 1.56536 A18 1.77164 0.00062 0.00000 0.00942 0.00933 1.78097 A19 1.91848 0.00077 0.00000 -0.01304 -0.01378 1.90469 A20 1.59325 -0.00050 0.00000 -0.04977 -0.04903 1.54423 A21 1.57912 -0.00050 0.00000 -0.04011 -0.03932 1.53980 A22 2.10362 0.00000 0.00000 0.01346 0.01167 2.11529 A23 2.10414 -0.00010 0.00000 0.01816 0.01671 2.12086 A24 1.98564 0.00019 0.00000 0.01398 0.01136 1.99700 A25 1.91566 0.00081 0.00000 0.01521 0.01450 1.93017 A26 1.56794 -0.00044 0.00000 0.02141 0.02198 1.58992 A27 1.57402 -0.00046 0.00000 0.03070 0.03119 1.60521 A28 2.10893 -0.00014 0.00000 -0.01091 -0.01157 2.09737 A29 2.10866 -0.00002 0.00000 -0.01291 -0.01369 2.09497 A30 1.98990 0.00017 0.00000 -0.00353 -0.00460 1.98530 D1 -2.69507 -0.00051 0.00000 -0.07036 -0.07059 -2.76567 D2 0.62213 -0.00022 0.00000 -0.06583 -0.06616 0.55597 D3 0.00461 -0.00024 0.00000 0.03801 0.03829 0.04291 D4 -2.96137 0.00005 0.00000 0.04254 0.04273 -2.91864 D5 1.92081 0.00039 0.00000 0.02826 0.02827 1.94908 D6 -1.04517 0.00069 0.00000 0.03278 0.03270 -1.01246 D7 -1.21560 0.00014 0.00000 -0.01935 -0.02002 -1.23561 D8 2.91614 0.00017 0.00000 -0.00835 -0.00889 2.90724 D9 0.93017 0.00000 0.00000 -0.02026 -0.02121 0.90896 D10 3.08299 0.00022 0.00000 -0.01423 -0.01421 3.06878 D11 0.93154 0.00024 0.00000 -0.00323 -0.00308 0.92845 D12 -1.05443 0.00008 0.00000 -0.01514 -0.01540 -1.06983 D13 0.91451 0.00009 0.00000 -0.02436 -0.02364 0.89087 D14 -1.23694 0.00012 0.00000 -0.01336 -0.01252 -1.24946 D15 3.06027 -0.00005 0.00000 -0.02526 -0.02484 3.03544 D16 -0.00646 0.00004 0.00000 0.02759 0.02765 0.02120 D17 2.96595 -0.00027 0.00000 0.01282 0.01298 2.97894 D18 -2.97444 0.00033 0.00000 0.03078 0.03073 -2.94371 D19 -0.00203 0.00002 0.00000 0.01601 0.01606 0.01404 D20 -0.60213 0.00011 0.00000 -0.01813 -0.01778 -0.61992 D21 2.94764 0.00001 0.00000 0.06789 0.06778 3.01542 D22 1.03339 -0.00059 0.00000 0.03578 0.03589 1.06928 D23 2.71069 0.00042 0.00000 -0.00267 -0.00238 2.70831 D24 -0.02272 0.00032 0.00000 0.08336 0.08318 0.06046 D25 -1.93697 -0.00028 0.00000 0.05125 0.05129 -1.88568 D26 -0.89733 -0.00012 0.00000 -0.03010 -0.03033 -0.92766 D27 -3.04282 0.00003 0.00000 -0.03085 -0.03101 -3.07383 D28 1.25047 -0.00014 0.00000 -0.02731 -0.02748 1.22300 D29 1.23296 -0.00015 0.00000 -0.03410 -0.03391 1.19905 D30 -0.91252 0.00000 0.00000 -0.03486 -0.03459 -0.94712 D31 -2.90242 -0.00018 0.00000 -0.03132 -0.03106 -2.93347 D32 -3.06710 -0.00023 0.00000 -0.03755 -0.03766 -3.10476 D33 1.07060 -0.00008 0.00000 -0.03830 -0.03834 1.03225 D34 -0.91929 -0.00025 0.00000 -0.03476 -0.03481 -0.95410 D35 -0.00915 -0.00001 0.00000 0.02824 0.02811 0.01895 D36 1.77412 -0.00007 0.00000 0.06040 0.06007 1.83419 D37 -1.80000 0.00002 0.00000 -0.01473 -0.01450 -1.81450 D38 1.80549 -0.00011 0.00000 -0.03717 -0.03762 1.76787 D39 -2.69442 -0.00017 0.00000 -0.00501 -0.00565 -2.70007 D40 0.01465 -0.00008 0.00000 -0.08014 -0.08023 -0.06558 D41 -1.80613 0.00015 0.00000 0.07885 0.07916 -1.72697 D42 -0.02286 0.00009 0.00000 0.11100 0.11112 0.08827 D43 2.68621 0.00018 0.00000 0.03587 0.03655 2.72276 Item Value Threshold Converged? Maximum Force 0.005645 0.000450 NO RMS Force 0.000956 0.000300 NO Maximum Displacement 0.111208 0.001800 NO RMS Displacement 0.036593 0.001200 NO Predicted change in Energy=-2.720364D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275786 1.469382 0.535087 2 1 0 -0.029868 1.060059 1.489685 3 1 0 0.039366 2.515350 0.414397 4 6 0 1.199618 0.843038 -0.266268 5 1 0 1.744462 1.411031 -1.021225 6 6 0 1.307191 -0.562295 -0.282579 7 6 0 0.465076 -1.344001 0.491925 8 1 0 0.137029 -1.014875 1.475698 9 1 0 0.472726 -2.423359 0.388253 10 1 0 1.939299 -1.026279 -1.038217 11 6 0 -1.532447 0.510674 -0.260119 12 6 0 -1.353927 -0.858975 -0.264712 13 1 0 -1.410558 1.093769 -1.161038 14 1 0 -2.095322 1.003697 0.517771 15 1 0 -1.850562 -1.476560 0.477671 16 1 0 -1.146145 -1.377013 -1.196529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082695 0.000000 3 H 1.079125 1.810777 0.000000 4 C 1.374024 2.154555 2.146187 0.000000 5 H 2.140682 3.094527 2.487546 1.090610 0.000000 6 C 2.420762 2.749669 3.400744 1.409539 2.151934 7 C 2.820074 2.649527 3.883533 2.428487 3.393619 8 H 2.659988 2.081682 3.687599 2.759598 3.834512 9 H 3.900484 3.687811 4.957755 3.409710 4.278608 10 H 3.386870 3.823704 4.273520 2.153458 2.445145 11 C 2.195719 2.370946 2.635203 2.752215 3.482536 12 C 2.952438 2.917830 3.713291 3.068786 3.914748 13 H 2.421092 2.988943 2.570052 2.770650 3.174012 14 H 2.416468 2.283396 2.617762 3.390746 4.156726 15 H 3.633624 3.282306 4.417146 3.903534 4.848614 16 H 3.622478 3.794884 4.376187 3.361045 4.019892 6 7 8 9 10 6 C 0.000000 7 C 1.385668 0.000000 8 H 2.160011 1.088002 0.000000 9 H 2.147069 1.084353 1.810817 0.000000 10 H 1.088959 2.148399 3.093231 2.477395 0.000000 11 C 3.035673 2.827629 2.850879 3.612430 3.875653 12 C 2.677664 2.028921 2.297016 2.492051 3.386981 13 H 3.301575 3.491849 3.713999 4.279866 3.966262 14 H 3.830142 3.473901 3.158425 4.284432 4.777036 15 H 3.374205 2.319473 2.271504 2.510397 4.106546 16 H 2.741884 2.334095 2.986383 2.495420 3.109348 11 12 13 14 15 11 C 0.000000 12 C 1.381242 0.000000 13 H 1.080053 2.149377 0.000000 14 H 1.079358 2.152090 1.815328 0.000000 15 H 2.143508 1.085904 3.079864 2.492626 0.000000 16 H 2.142301 1.086195 2.485143 3.083430 1.819081 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 0.878122 1.220530 0.502303 2 1 0 0.440101 0.995065 1.466424 3 1 0 1.105115 2.266047 0.361312 4 6 0 1.439767 0.248707 -0.290198 5 1 0 2.164168 0.519935 -1.059034 6 6 0 0.942206 -1.070039 -0.278258 7 6 0 -0.141705 -1.408650 0.515817 8 1 0 -0.287094 -0.955273 1.494112 9 1 0 -0.592929 -2.391277 0.434199 10 1 0 1.308871 -1.770518 -1.027068 11 6 0 -1.175873 1.104559 -0.265056 12 6 0 -1.593908 -0.211710 -0.242445 13 1 0 -0.830098 1.566126 -1.178242 14 1 0 -1.467244 1.802397 0.505099 15 1 0 -2.295785 -0.548479 0.514617 16 1 0 -1.636767 -0.784413 -1.164397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4358137 3.8462644 2.4580794 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1074449271 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:\2017-2018 labs\computational\excercise 1\yz20215_E1_TS_min and MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978474 0.008927 -0.000282 0.206175 Ang= 23.82 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) = 0.113288203535 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 1.0054 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 -0.005612397 -0.000330056 -0.000354810 2 1 -0.000419756 0.000014002 0.000617754 3 1 0.000717232 0.000935781 0.000534710 4 6 0.001716472 -0.001173469 -0.002487671 5 1 0.000141444 -0.000008820 0.000024687 6 6 0.000720962 -0.000605681 0.000447696 7 6 0.001228262 -0.000158199 0.000665910 8 1 0.000594711 0.000058893 0.000146135 9 1 -0.000214668 0.000168369 -0.000172064 10 1 0.000058431 -0.000027325 0.000030385 11 6 0.003039488 0.003435234 0.001712189 12 6 -0.000888037 -0.002763207 -0.000732078 13 1 0.000195794 0.000328775 -0.000546415 14 1 -0.000591397 0.000145234 0.000427221 15 1 -0.000234164 -0.000058125 -0.000118158 16 1 -0.000452377 0.000038596 -0.000195489 ------------------------------------------------------------------- Cartesian Forces: Max 0.005612397 RMS 0.001309404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003535431 RMS 0.000664632 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.11838 0.00069 0.00691 0.00909 0.01044 Eigenvalues --- 0.01715 0.01797 0.02283 0.02923 0.03027 Eigenvalues --- 0.03144 0.03175 0.03627 0.04167 0.04287 Eigenvalues --- 0.04454 0.04886 0.04973 0.05292 0.06378 Eigenvalues --- 0.06588 0.06914 0.07774 0.10171 0.10753 Eigenvalues --- 0.10980 0.13333 0.13473 0.25762 0.25857 Eigenvalues --- 0.25890 0.25981 0.26535 0.26994 0.27109 Eigenvalues --- 0.27523 0.27899 0.28115 0.40828 0.48029 Eigenvalues --- 0.48479 0.64483 Eigenvectors required to have negative eigenvalues: R11 R4 R12 D39 D43 1 0.60816 0.57115 -0.17777 -0.15667 0.15627 R7 R3 D2 D20 D1 1 -0.14808 -0.14780 -0.13585 0.13576 -0.13430 RFO step: Lambda0=3.385209539D-05 Lambda=-8.65328572D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02641620 RMS(Int)= 0.00049213 Iteration 2 RMS(Cart)= 0.00033042 RMS(Int)= 0.00035989 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00035989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04600 0.00066 0.00000 0.00572 0.00572 2.05171 R2 2.03925 0.00069 0.00000 0.00526 0.00526 2.04451 R3 2.59653 0.00354 0.00000 0.01103 0.01117 2.60769 R4 4.14931 -0.00297 0.00000 -0.14633 -0.14642 4.00289 R5 2.06095 0.00005 0.00000 -0.00166 -0.00166 2.05929 R6 2.66364 0.00050 0.00000 0.00097 0.00127 2.66492 R7 2.61853 0.00003 0.00000 -0.01103 -0.01086 2.60767 R8 2.05783 0.00002 0.00000 0.00131 0.00131 2.05914 R9 2.05603 -0.00003 0.00000 -0.00419 -0.00419 2.05183 R10 2.04913 -0.00015 0.00000 -0.00447 -0.00447 2.04466 R11 3.83410 0.00160 0.00000 0.15629 0.15618 3.99028 R12 2.61017 0.00288 0.00000 0.00255 0.00225 2.61242 R13 2.04100 0.00066 0.00000 0.00617 0.00617 2.04717 R14 2.03969 0.00068 0.00000 0.00644 0.00644 2.04613 R15 2.05206 0.00006 0.00000 -0.00560 -0.00560 2.04647 R16 2.05261 0.00006 0.00000 -0.00512 -0.00512 2.04749 A1 1.98581 -0.00014 0.00000 -0.00604 -0.00672 1.97909 A2 2.13139 0.00003 0.00000 -0.00508 -0.00630 2.12509 A3 1.49247 0.00003 0.00000 0.03055 0.03065 1.52312 A4 2.12224 -0.00007 0.00000 -0.00978 -0.01042 2.11182 A5 1.77449 0.00052 0.00000 0.00760 0.00759 1.78208 A6 1.71474 0.00000 0.00000 0.02783 0.02802 1.74276 A7 2.09695 -0.00002 0.00000 -0.00032 -0.00052 2.09642 A8 2.10895 0.00005 0.00000 -0.00261 -0.00222 2.10673 A9 2.06362 0.00001 0.00000 0.00255 0.00237 2.06598 A10 2.10552 -0.00005 0.00000 -0.00029 0.00014 2.10566 A11 2.06819 -0.00004 0.00000 -0.00204 -0.00224 2.06595 A12 2.09469 0.00008 0.00000 0.00244 0.00223 2.09692 A13 2.11528 -0.00009 0.00000 0.01021 0.00876 2.12404 A14 2.09880 -0.00007 0.00000 0.01317 0.01263 2.11143 A15 1.77374 0.00002 0.00000 -0.03186 -0.03155 1.74219 A16 1.97109 0.00007 0.00000 0.00751 0.00695 1.97804 A17 1.56536 0.00019 0.00000 -0.03543 -0.03533 1.53003 A18 1.78097 -0.00002 0.00000 0.00134 0.00140 1.78236 A19 1.90469 0.00068 0.00000 0.01321 0.01282 1.91752 A20 1.54423 -0.00014 0.00000 0.02476 0.02509 1.56932 A21 1.53980 -0.00034 0.00000 0.02295 0.02329 1.56310 A22 2.11529 -0.00021 0.00000 -0.00870 -0.00938 2.10591 A23 2.12086 0.00005 0.00000 -0.01000 -0.01057 2.11029 A24 1.99700 0.00008 0.00000 -0.00153 -0.00239 1.99461 A25 1.93017 -0.00068 0.00000 -0.01313 -0.01350 1.91666 A26 1.58992 0.00059 0.00000 -0.02400 -0.02361 1.56630 A27 1.60521 0.00030 0.00000 -0.02771 -0.02737 1.57784 A28 2.09737 -0.00011 0.00000 0.01271 0.01210 2.10946 A29 2.09497 0.00008 0.00000 0.01032 0.00958 2.10455 A30 1.98530 -0.00005 0.00000 0.00806 0.00709 1.99239 D1 -2.76567 0.00003 0.00000 0.02166 0.02150 -2.74416 D2 0.55597 -0.00018 0.00000 0.02391 0.02367 0.57964 D3 0.04291 -0.00063 0.00000 -0.05670 -0.05655 -0.01364 D4 -2.91864 -0.00084 0.00000 -0.05445 -0.05438 -2.97302 D5 1.94908 -0.00001 0.00000 -0.03141 -0.03150 1.91758 D6 -1.01246 -0.00022 0.00000 -0.02916 -0.02934 -1.04180 D7 -1.23561 -0.00025 0.00000 0.00853 0.00831 -1.22730 D8 2.90724 -0.00011 0.00000 0.00560 0.00542 2.91266 D9 0.90896 -0.00021 0.00000 0.00927 0.00906 0.91802 D10 3.06878 -0.00012 0.00000 0.00883 0.00881 3.07760 D11 0.92845 0.00003 0.00000 0.00590 0.00592 0.93437 D12 -1.06983 -0.00007 0.00000 0.00957 0.00957 -1.06026 D13 0.89087 -0.00021 0.00000 0.00706 0.00716 0.89803 D14 -1.24946 -0.00007 0.00000 0.00413 0.00427 -1.24520 D15 3.03544 -0.00017 0.00000 0.00780 0.00791 3.04335 D16 0.02120 -0.00020 0.00000 -0.01691 -0.01694 0.00426 D17 2.97894 -0.00025 0.00000 -0.01601 -0.01595 2.96299 D18 -2.94371 -0.00040 0.00000 -0.01442 -0.01453 -2.95823 D19 0.01404 -0.00045 0.00000 -0.01352 -0.01354 0.00049 D20 -0.61992 -0.00046 0.00000 0.03519 0.03544 -0.58448 D21 3.01542 -0.00029 0.00000 -0.03970 -0.03977 2.97564 D22 1.06928 -0.00024 0.00000 -0.02475 -0.02464 1.04464 D23 2.70831 -0.00040 0.00000 0.03475 0.03491 2.74321 D24 0.06046 -0.00022 0.00000 -0.04014 -0.04030 0.02015 D25 -1.88568 -0.00018 0.00000 -0.02519 -0.02517 -1.91085 D26 -0.92766 -0.00016 0.00000 0.00419 0.00395 -0.92371 D27 -3.07383 -0.00013 0.00000 0.00474 0.00452 -3.06931 D28 1.22300 -0.00012 0.00000 -0.00123 -0.00150 1.22150 D29 1.19905 -0.00020 0.00000 0.00236 0.00268 1.20173 D30 -0.94712 -0.00017 0.00000 0.00291 0.00325 -0.94387 D31 -2.93347 -0.00016 0.00000 -0.00306 -0.00276 -2.93624 D32 -3.10476 -0.00008 0.00000 0.00202 0.00201 -3.10275 D33 1.03225 -0.00005 0.00000 0.00257 0.00258 1.03484 D34 -0.95410 -0.00004 0.00000 -0.00339 -0.00343 -0.95753 D35 0.01895 -0.00032 0.00000 -0.00411 -0.00411 0.01484 D36 1.83419 -0.00009 0.00000 -0.03700 -0.03719 1.79700 D37 -1.81450 -0.00028 0.00000 0.03484 0.03504 -1.77946 D38 1.76787 -0.00013 0.00000 0.03195 0.03176 1.79963 D39 -2.70007 0.00010 0.00000 -0.00095 -0.00133 -2.70140 D40 -0.06558 -0.00009 0.00000 0.07089 0.07091 0.00533 D41 -1.72697 -0.00038 0.00000 -0.03745 -0.03728 -1.76425 D42 0.08827 -0.00015 0.00000 -0.07035 -0.07037 0.01790 D43 2.72276 -0.00034 0.00000 0.00149 0.00187 2.72463 Item Value Threshold Converged? Maximum Force 0.003535 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.088231 0.001800 NO RMS Displacement 0.026429 0.001200 NO Predicted change in Energy=-4.532361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236239 1.440241 0.519077 2 1 0 -0.046584 1.036279 1.486348 3 1 0 0.017608 2.494532 0.413287 4 6 0 1.184623 0.827971 -0.274588 5 1 0 1.718349 1.402865 -1.030992 6 6 0 1.324446 -0.575290 -0.277021 7 6 0 0.511766 -1.364492 0.510945 8 1 0 0.155376 -1.027791 1.479731 9 1 0 0.507099 -2.441078 0.403088 10 1 0 1.961194 -1.030860 -1.034880 11 6 0 -1.519025 0.542645 -0.255711 12 6 0 -1.375696 -0.832242 -0.271941 13 1 0 -1.410672 1.120145 -1.165836 14 1 0 -2.099899 1.032253 0.515816 15 1 0 -1.855205 -1.449667 0.477474 16 1 0 -1.147894 -1.351867 -1.194998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085719 0.000000 3 H 1.081906 1.811652 0.000000 4 C 1.379932 2.158740 2.147679 0.000000 5 H 2.144938 3.096186 2.483988 1.089730 0.000000 6 C 2.424941 2.754333 3.407076 1.410213 2.153307 7 C 2.818246 2.650823 3.891760 2.424190 3.389937 8 H 2.649638 2.073938 3.682804 2.753333 3.828146 9 H 3.892488 3.684024 4.959835 3.406607 4.277804 10 H 3.390663 3.828946 4.278213 2.153220 2.445814 11 C 2.118237 2.333780 2.572677 2.718729 3.438260 12 C 2.896243 2.889548 3.671275 3.051483 3.891654 13 H 2.377753 2.983597 2.534276 2.759573 3.144659 14 H 2.371498 2.271134 2.575385 3.384458 4.136300 15 H 3.567554 3.235563 4.366722 3.872182 4.814841 16 H 3.556648 3.755761 4.328945 3.322573 3.978793 6 7 8 9 10 6 C 0.000000 7 C 1.379920 0.000000 8 H 2.158161 1.085784 0.000000 9 H 2.147503 1.081986 1.811146 0.000000 10 H 1.089652 2.145164 3.095845 2.484121 0.000000 11 C 3.055416 2.889471 2.877785 3.666306 3.898070 12 C 2.712346 2.111566 2.334689 2.566893 3.428755 13 H 3.338468 3.561008 3.750354 4.338396 4.001681 14 H 3.865090 3.544742 3.202994 4.344326 4.811815 15 H 3.382895 2.368739 2.285811 2.562988 4.126441 16 H 2.749222 2.380099 2.992943 2.545439 3.129714 11 12 13 14 15 11 C 0.000000 12 C 1.382432 0.000000 13 H 1.083317 2.147577 0.000000 14 H 1.082766 2.149737 1.819537 0.000000 15 H 2.149391 1.082943 3.082533 2.494248 0.000000 16 H 2.146899 1.083485 2.486111 3.085000 1.818519 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 0.398606 1.407316 0.508005 2 1 0 0.080118 1.041910 1.479514 3 1 0 0.297205 2.478797 0.397705 4 6 0 1.267394 0.689920 -0.288716 5 1 0 1.855744 1.198465 -1.052089 6 6 0 1.251038 -0.720190 -0.284090 7 6 0 0.361975 -1.410685 0.514009 8 1 0 0.052352 -1.031838 1.483306 9 1 0 0.237379 -2.480655 0.412350 10 1 0 1.827723 -1.247174 -1.043737 11 6 0 -1.451004 0.705758 -0.249415 12 6 0 -1.460839 -0.676608 -0.258772 13 1 0 -1.286271 1.263229 -1.163562 14 1 0 -1.968290 1.260452 0.523315 15 1 0 -2.000067 -1.233459 0.497478 16 1 0 -1.298911 -1.222792 -1.180401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3999324 3.8668852 2.4581605 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0586915064 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:\2017-2018 labs\computational\excercise 1\yz20215_E1_TS_min and MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986772 -0.006835 0.000703 -0.161971 Ang= -18.66 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) = 0.112868862840 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0054 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 -0.000134367 -0.000142069 -0.000154424 2 1 0.000078551 0.000102797 -0.000054362 3 1 -0.000007652 -0.000083100 -0.000020051 4 6 -0.000145161 0.000892654 0.000097806 5 1 0.000074156 0.000016055 0.000058893 6 6 -0.000003737 -0.000540251 -0.000322912 7 6 -0.000233922 -0.000217427 0.000128428 8 1 -0.000048187 -0.000068211 -0.000029121 9 1 -0.000067139 0.000033229 -0.000086556 10 1 0.000127213 -0.000028829 0.000090798 11 6 0.000396184 -0.000365032 0.000112392 12 6 -0.000211231 0.000446538 0.000080797 13 1 0.000053778 -0.000013397 0.000114900 14 1 -0.000130790 -0.000061664 -0.000168038 15 1 0.000258635 0.000025283 0.000098580 16 1 -0.000006329 0.000003424 0.000052869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000892654 RMS 0.000213384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000738660 RMS 0.000118730 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.11829 0.00132 0.00718 0.00997 0.01050 Eigenvalues --- 0.01742 0.01828 0.02280 0.02934 0.03026 Eigenvalues --- 0.03148 0.03179 0.03632 0.04170 0.04287 Eigenvalues --- 0.04453 0.04879 0.04990 0.05300 0.06379 Eigenvalues --- 0.06598 0.06919 0.07770 0.10202 0.10747 Eigenvalues --- 0.10981 0.13339 0.13506 0.25763 0.25858 Eigenvalues --- 0.25890 0.25981 0.26537 0.26996 0.27110 Eigenvalues --- 0.27524 0.27900 0.28116 0.40874 0.48038 Eigenvalues --- 0.48539 0.64523 Eigenvectors required to have negative eigenvalues: R11 R4 R12 D39 D43 1 -0.60585 -0.57243 0.17921 0.15825 -0.15567 R3 R7 D20 R6 D2 1 0.14826 0.14783 -0.13671 -0.13408 0.13408 RFO step: Lambda0=3.686069070D-08 Lambda=-1.99585645D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00912743 RMS(Int)= 0.00004812 Iteration 2 RMS(Cart)= 0.00005703 RMS(Int)= 0.00001454 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05171 -0.00011 0.00000 -0.00021 -0.00021 2.05151 R2 2.04451 -0.00008 0.00000 0.00001 0.00001 2.04451 R3 2.60769 -0.00017 0.00000 -0.00032 -0.00032 2.60738 R4 4.00289 -0.00013 0.00000 -0.00931 -0.00932 3.99357 R5 2.05929 0.00000 0.00000 -0.00009 -0.00009 2.05920 R6 2.66492 0.00074 0.00000 0.00097 0.00098 2.66590 R7 2.60767 0.00026 0.00000 -0.00036 -0.00036 2.60731 R8 2.05914 0.00002 0.00000 0.00008 0.00008 2.05923 R9 2.05183 -0.00003 0.00000 -0.00034 -0.00034 2.05149 R10 2.04466 -0.00002 0.00000 -0.00021 -0.00021 2.04445 R11 3.99028 -0.00025 0.00000 0.00690 0.00690 3.99718 R12 2.61242 -0.00041 0.00000 -0.00141 -0.00142 2.61099 R13 2.04717 -0.00010 0.00000 0.00009 0.00009 2.04726 R14 2.04613 -0.00008 0.00000 0.00007 0.00007 2.04621 R15 2.04647 -0.00006 0.00000 -0.00035 -0.00035 2.04611 R16 2.04749 -0.00005 0.00000 -0.00035 -0.00035 2.04714 A1 1.97909 -0.00001 0.00000 -0.00060 -0.00060 1.97849 A2 2.12509 0.00003 0.00000 -0.00016 -0.00017 2.12492 A3 1.52312 -0.00005 0.00000 0.00351 0.00351 1.52663 A4 2.11182 -0.00004 0.00000 -0.00055 -0.00055 2.11127 A5 1.78208 0.00006 0.00000 -0.00082 -0.00080 1.78128 A6 1.74276 0.00003 0.00000 0.00080 0.00078 1.74354 A7 2.09642 0.00005 0.00000 0.00034 0.00034 2.09676 A8 2.10673 -0.00007 0.00000 -0.00009 -0.00010 2.10663 A9 2.06598 0.00002 0.00000 -0.00049 -0.00049 2.06549 A10 2.10566 -0.00005 0.00000 0.00104 0.00104 2.10669 A11 2.06595 0.00003 0.00000 -0.00030 -0.00030 2.06565 A12 2.09692 0.00002 0.00000 -0.00016 -0.00016 2.09676 A13 2.12404 0.00003 0.00000 0.00090 0.00090 2.12494 A14 2.11143 0.00001 0.00000 0.00020 0.00021 2.11164 A15 1.74219 -0.00004 0.00000 0.00161 0.00157 1.74376 A16 1.97804 -0.00001 0.00000 0.00061 0.00060 1.97864 A17 1.53003 -0.00009 0.00000 -0.00530 -0.00529 1.52474 A18 1.78236 0.00004 0.00000 -0.00092 -0.00089 1.78147 A19 1.91752 0.00013 0.00000 0.00007 0.00001 1.91753 A20 1.56932 -0.00010 0.00000 0.00340 0.00343 1.57275 A21 1.56310 0.00003 0.00000 0.00190 0.00192 1.56502 A22 2.10591 0.00004 0.00000 -0.00035 -0.00035 2.10556 A23 2.11029 -0.00006 0.00000 -0.00026 -0.00026 2.11003 A24 1.99461 -0.00001 0.00000 -0.00159 -0.00161 1.99301 A25 1.91666 0.00015 0.00000 0.00146 0.00139 1.91805 A26 1.56630 -0.00018 0.00000 -0.00374 -0.00371 1.56259 A27 1.57784 -0.00007 0.00000 -0.00579 -0.00576 1.57208 A28 2.10946 0.00006 0.00000 0.00110 0.00110 2.11056 A29 2.10455 -0.00002 0.00000 0.00107 0.00107 2.10562 A30 1.99239 0.00000 0.00000 0.00108 0.00105 1.99344 D1 -2.74416 0.00007 0.00000 0.00295 0.00295 -2.74122 D2 0.57964 0.00012 0.00000 0.00459 0.00459 0.58423 D3 -0.01364 0.00004 0.00000 -0.00103 -0.00103 -0.01467 D4 -2.97302 0.00009 0.00000 0.00060 0.00062 -2.97240 D5 1.91758 0.00011 0.00000 -0.00171 -0.00169 1.91588 D6 -1.04180 0.00016 0.00000 -0.00007 -0.00005 -1.04185 D7 -1.22730 0.00002 0.00000 0.01432 0.01432 -1.21298 D8 2.91266 -0.00001 0.00000 0.01323 0.01323 2.92589 D9 0.91802 0.00000 0.00000 0.01487 0.01486 0.93289 D10 3.07760 0.00003 0.00000 0.01422 0.01422 3.09182 D11 0.93437 0.00000 0.00000 0.01313 0.01313 0.94750 D12 -1.06026 0.00001 0.00000 0.01476 0.01476 -1.04550 D13 0.89803 0.00004 0.00000 0.01481 0.01481 0.91284 D14 -1.24520 0.00002 0.00000 0.01372 0.01372 -1.23148 D15 3.04335 0.00003 0.00000 0.01535 0.01535 3.05870 D16 0.00426 -0.00002 0.00000 -0.00514 -0.00513 -0.00088 D17 2.96299 -0.00001 0.00000 -0.00154 -0.00155 2.96144 D18 -2.95823 0.00003 0.00000 -0.00361 -0.00360 -2.96184 D19 0.00049 0.00003 0.00000 -0.00002 -0.00002 0.00047 D20 -0.58448 0.00000 0.00000 0.00107 0.00107 -0.58341 D21 2.97564 -0.00010 0.00000 -0.00397 -0.00399 2.97166 D22 1.04464 -0.00013 0.00000 -0.00406 -0.00408 1.04056 D23 2.74321 -0.00001 0.00000 -0.00257 -0.00257 2.74065 D24 0.02015 -0.00011 0.00000 -0.00762 -0.00762 0.01253 D25 -1.91085 -0.00013 0.00000 -0.00770 -0.00771 -1.91857 D26 -0.92371 0.00004 0.00000 0.01795 0.01795 -0.90576 D27 -3.06931 0.00002 0.00000 0.01802 0.01802 -3.05129 D28 1.22150 0.00001 0.00000 0.01696 0.01695 1.23845 D29 1.20173 0.00005 0.00000 0.01802 0.01801 1.21975 D30 -0.94387 0.00003 0.00000 0.01809 0.01809 -0.92578 D31 -2.93624 0.00003 0.00000 0.01702 0.01701 -2.91922 D32 -3.10275 0.00003 0.00000 0.01745 0.01745 -3.08530 D33 1.03484 0.00001 0.00000 0.01752 0.01752 1.05236 D34 -0.95753 0.00001 0.00000 0.01645 0.01645 -0.94108 D35 0.01484 0.00003 0.00000 -0.01895 -0.01895 -0.00411 D36 1.79700 -0.00007 0.00000 -0.02214 -0.02215 1.77485 D37 -1.77946 0.00003 0.00000 -0.01316 -0.01315 -1.79261 D38 1.79963 0.00001 0.00000 -0.01476 -0.01478 1.78486 D39 -2.70140 -0.00008 0.00000 -0.01795 -0.01797 -2.71937 D40 0.00533 0.00001 0.00000 -0.00898 -0.00897 -0.00365 D41 -1.76425 -0.00008 0.00000 -0.02127 -0.02127 -1.78552 D42 0.01790 -0.00017 0.00000 -0.02446 -0.02446 -0.00656 D43 2.72463 -0.00008 0.00000 -0.01548 -0.01547 2.70916 Item Value Threshold Converged? Maximum Force 0.000739 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.035539 0.001800 NO RMS Displacement 0.009128 0.001200 NO Predicted change in Energy=-1.004253D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232448 1.437620 0.521203 2 1 0 -0.050326 1.031482 1.487455 3 1 0 0.013233 2.492079 0.418299 4 6 0 1.184149 0.829681 -0.271530 5 1 0 1.719154 1.407610 -1.024643 6 6 0 1.325225 -0.573958 -0.279354 7 6 0 0.515165 -1.367825 0.506290 8 1 0 0.158512 -1.036462 1.476614 9 1 0 0.509234 -2.443565 0.391390 10 1 0 1.964031 -1.025637 -1.037873 11 6 0 -1.516021 0.544769 -0.260939 12 6 0 -1.379675 -0.830160 -0.264832 13 1 0 -1.399968 1.113703 -1.175556 14 1 0 -2.103365 1.043096 0.500090 15 1 0 -1.852078 -1.438360 0.496280 16 1 0 -1.157994 -1.360431 -1.183095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085611 0.000000 3 H 1.081910 1.811208 0.000000 4 C 1.379765 2.158397 2.147202 0.000000 5 H 2.144956 3.095668 2.483610 1.089684 0.000000 6 C 2.425181 2.755212 3.407144 1.410733 2.153427 7 C 2.819693 2.653137 3.893396 2.425196 3.390632 8 H 2.653178 2.078491 3.686697 2.755073 3.829540 9 H 3.893206 3.686518 4.960576 3.407214 4.277920 10 H 3.390683 3.829706 4.277893 2.153532 2.445574 11 C 2.113308 2.332816 2.567488 2.715181 3.434253 12 C 2.891300 2.881560 3.666624 3.054229 3.897136 13 H 2.376698 2.986624 2.537210 2.752380 3.136571 14 H 2.368990 2.278156 2.566365 3.383592 4.131505 15 H 3.552060 3.213854 4.351300 3.866810 4.813154 16 H 3.559080 3.752335 4.333367 3.333643 3.995640 6 7 8 9 10 6 C 0.000000 7 C 1.379731 0.000000 8 H 2.158369 1.085602 0.000000 9 H 2.147363 1.081875 1.811258 0.000000 10 H 1.089696 2.144935 3.095588 2.483897 0.000000 11 C 3.053616 2.893506 2.885038 3.668423 3.896225 12 C 2.717046 2.115215 2.332641 2.569374 3.437466 13 H 3.328372 3.557292 3.753142 4.330650 3.989013 14 H 3.870095 3.559393 3.224011 4.358244 4.815464 15 H 3.382907 2.368315 2.272675 2.568508 4.133601 16 H 2.757112 2.377717 2.985330 2.536105 3.143281 11 12 13 14 15 11 C 0.000000 12 C 1.381679 0.000000 13 H 1.083365 2.146726 0.000000 14 H 1.082805 2.148935 1.818665 0.000000 15 H 2.149213 1.082757 3.084228 2.494150 0.000000 16 H 2.146706 1.083299 2.485950 3.082821 1.818826 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 0.372399 1.410780 0.510917 2 1 0 0.058867 1.037923 1.481085 3 1 0 0.253835 2.480828 0.403826 4 6 0 1.256482 0.711304 -0.284621 5 1 0 1.838901 1.232153 -1.044171 6 6 0 1.263276 -0.699412 -0.285908 7 6 0 0.386729 -1.408876 0.509067 8 1 0 0.069870 -1.040539 1.479870 9 1 0 0.277660 -2.479690 0.399906 10 1 0 1.850997 -1.213391 -1.046070 11 6 0 -1.458411 0.684805 -0.255350 12 6 0 -1.453567 -0.696863 -0.252827 13 1 0 -1.294993 1.235831 -1.173687 14 1 0 -1.990448 1.240332 0.506749 15 1 0 -1.976496 -1.253767 0.514484 16 1 0 -1.289639 -1.250110 -1.169660 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4001828 3.8677913 2.4570345 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0612808623 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:\2017-2018 labs\computational\excercise 1\yz20215_E1_TS_min and MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.000513 0.000247 -0.007818 Ang= -0.90 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) = 0.112861342525 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0054 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 -0.000186464 0.000059913 0.000090506 2 1 0.000012331 0.000026224 0.000024227 3 1 0.000001430 0.000015406 -0.000012116 4 6 0.000054983 0.000193266 -0.000178576 5 1 0.000057135 0.000024064 0.000042285 6 6 0.000095344 -0.000251688 -0.000075552 7 6 -0.000146583 -0.000018639 0.000036842 8 1 0.000033234 -0.000030162 0.000018997 9 1 0.000017287 0.000000928 -0.000016911 10 1 0.000026384 -0.000001968 0.000016265 11 6 0.000005321 0.000210787 0.000038497 12 6 0.000140218 -0.000232662 0.000041376 13 1 -0.000086014 -0.000010542 -0.000039143 14 1 0.000060554 0.000026349 0.000050738 15 1 -0.000138343 0.000012626 -0.000050595 16 1 0.000053183 -0.000023902 0.000013163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251688 RMS 0.000090643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000300079 RMS 0.000053439 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.11766 0.00170 0.00715 0.01039 0.01066 Eigenvalues --- 0.01794 0.01851 0.02293 0.02935 0.03025 Eigenvalues --- 0.03149 0.03181 0.03632 0.04170 0.04278 Eigenvalues --- 0.04452 0.04877 0.04990 0.05299 0.06380 Eigenvalues --- 0.06595 0.06908 0.07759 0.10203 0.10736 Eigenvalues --- 0.10982 0.13341 0.13511 0.25763 0.25858 Eigenvalues --- 0.25890 0.25981 0.26535 0.26998 0.27110 Eigenvalues --- 0.27524 0.27900 0.28116 0.40857 0.48039 Eigenvalues --- 0.48541 0.64529 Eigenvectors required to have negative eigenvalues: R11 R4 R12 D43 D39 1 0.60427 0.57552 -0.17937 0.15785 -0.15494 R7 R3 R6 D20 D2 1 -0.14759 -0.14752 0.13616 0.13550 -0.13282 RFO step: Lambda0=1.091840835D-07 Lambda=-2.20929412D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00201320 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05151 0.00001 0.00000 -0.00004 -0.00004 2.05147 R2 2.04451 0.00002 0.00000 0.00002 0.00002 2.04453 R3 2.60738 0.00021 0.00000 0.00008 0.00008 2.60746 R4 3.99357 -0.00003 0.00000 0.00189 0.00189 3.99546 R5 2.05920 0.00001 0.00000 -0.00002 -0.00002 2.05918 R6 2.66590 0.00030 0.00000 0.00046 0.00046 2.66636 R7 2.60731 0.00011 0.00000 0.00007 0.00007 2.60739 R8 2.05923 0.00000 0.00000 -0.00002 -0.00002 2.05920 R9 2.05149 0.00000 0.00000 -0.00008 -0.00008 2.05141 R10 2.04445 0.00000 0.00000 0.00005 0.00005 2.04450 R11 3.99718 -0.00001 0.00000 -0.00020 -0.00020 3.99697 R12 2.61099 0.00025 0.00000 0.00015 0.00015 2.61115 R13 2.04726 0.00002 0.00000 -0.00005 -0.00005 2.04722 R14 2.04621 0.00001 0.00000 0.00000 0.00000 2.04621 R15 2.04611 0.00002 0.00000 0.00003 0.00003 2.04614 R16 2.04714 0.00001 0.00000 0.00004 0.00004 2.04718 A1 1.97849 0.00000 0.00000 0.00006 0.00006 1.97855 A2 2.12492 0.00001 0.00000 0.00015 0.00015 2.12507 A3 1.52663 -0.00001 0.00000 -0.00093 -0.00093 1.52570 A4 2.11127 -0.00001 0.00000 -0.00005 -0.00005 2.11122 A5 1.78128 0.00003 0.00000 -0.00003 -0.00003 1.78125 A6 1.74354 0.00000 0.00000 0.00052 0.00052 1.74406 A7 2.09676 0.00000 0.00000 0.00006 0.00006 2.09682 A8 2.10663 -0.00002 0.00000 0.00016 0.00016 2.10679 A9 2.06549 0.00001 0.00000 -0.00001 -0.00001 2.06548 A10 2.10669 -0.00001 0.00000 0.00016 0.00016 2.10686 A11 2.06565 0.00000 0.00000 -0.00019 -0.00019 2.06546 A12 2.09676 0.00001 0.00000 0.00004 0.00004 2.09680 A13 2.12494 0.00001 0.00000 0.00030 0.00030 2.12524 A14 2.11164 -0.00002 0.00000 -0.00041 -0.00041 2.11122 A15 1.74376 0.00002 0.00000 0.00001 0.00001 1.74377 A16 1.97864 0.00000 0.00000 -0.00001 -0.00001 1.97863 A17 1.52474 0.00000 0.00000 0.00049 0.00049 1.52523 A18 1.78147 0.00001 0.00000 -0.00011 -0.00011 1.78136 A19 1.91753 0.00003 0.00000 0.00036 0.00035 1.91788 A20 1.57275 0.00002 0.00000 -0.00038 -0.00038 1.57237 A21 1.56502 -0.00004 0.00000 -0.00105 -0.00105 1.56397 A22 2.10556 -0.00002 0.00000 0.00010 0.00010 2.10566 A23 2.11003 0.00001 0.00000 0.00013 0.00013 2.11016 A24 1.99301 0.00000 0.00000 0.00020 0.00020 1.99320 A25 1.91805 0.00001 0.00000 -0.00020 -0.00020 1.91785 A26 1.56259 0.00006 0.00000 0.00111 0.00111 1.56370 A27 1.57208 -0.00003 0.00000 -0.00022 -0.00022 1.57186 A28 2.11056 -0.00004 0.00000 -0.00030 -0.00030 2.11027 A29 2.10562 0.00002 0.00000 0.00013 0.00013 2.10575 A30 1.99344 0.00000 0.00000 -0.00011 -0.00011 1.99334 D1 -2.74122 0.00004 0.00000 0.00143 0.00143 -2.73979 D2 0.58423 0.00002 0.00000 0.00010 0.00010 0.58434 D3 -0.01467 0.00002 0.00000 0.00187 0.00187 -0.01280 D4 -2.97240 0.00001 0.00000 0.00054 0.00054 -2.97186 D5 1.91588 0.00005 0.00000 0.00218 0.00218 1.91806 D6 -1.04185 0.00003 0.00000 0.00085 0.00086 -1.04100 D7 -1.21298 -0.00001 0.00000 -0.00374 -0.00374 -1.21672 D8 2.92589 0.00000 0.00000 -0.00377 -0.00377 2.92212 D9 0.93289 0.00000 0.00000 -0.00397 -0.00397 0.92891 D10 3.09182 -0.00001 0.00000 -0.00360 -0.00360 3.08822 D11 0.94750 0.00000 0.00000 -0.00363 -0.00363 0.94387 D12 -1.04550 0.00000 0.00000 -0.00383 -0.00383 -1.04933 D13 0.91284 0.00000 0.00000 -0.00373 -0.00373 0.90910 D14 -1.23148 0.00000 0.00000 -0.00376 -0.00376 -1.23524 D15 3.05870 0.00000 0.00000 -0.00396 -0.00396 3.05474 D16 -0.00088 0.00000 0.00000 0.00079 0.00079 -0.00009 D17 2.96144 0.00000 0.00000 0.00085 0.00085 2.96229 D18 -2.96184 -0.00001 0.00000 -0.00052 -0.00052 -2.96236 D19 0.00047 -0.00001 0.00000 -0.00046 -0.00046 0.00001 D20 -0.58341 -0.00004 0.00000 -0.00057 -0.00057 -0.58399 D21 2.97166 0.00000 0.00000 -0.00022 -0.00022 2.97144 D22 1.04056 -0.00002 0.00000 0.00008 0.00008 1.04064 D23 2.74065 -0.00004 0.00000 -0.00062 -0.00061 2.74003 D24 0.01253 0.00000 0.00000 -0.00026 -0.00026 0.01227 D25 -1.91857 -0.00002 0.00000 0.00004 0.00004 -1.91853 D26 -0.90576 -0.00001 0.00000 -0.00297 -0.00297 -0.90873 D27 -3.05129 0.00000 0.00000 -0.00308 -0.00308 -3.05436 D28 1.23845 0.00000 0.00000 -0.00297 -0.00297 1.23548 D29 1.21975 0.00000 0.00000 -0.00257 -0.00257 1.21717 D30 -0.92578 0.00001 0.00000 -0.00268 -0.00268 -0.92846 D31 -2.91922 0.00001 0.00000 -0.00257 -0.00257 -2.92180 D32 -3.08530 0.00000 0.00000 -0.00248 -0.00248 -3.08778 D33 1.05236 0.00001 0.00000 -0.00259 -0.00259 1.04977 D34 -0.94108 0.00001 0.00000 -0.00248 -0.00248 -0.94357 D35 -0.00411 -0.00001 0.00000 0.00393 0.00393 -0.00018 D36 1.77485 0.00005 0.00000 0.00505 0.00505 1.77990 D37 -1.79261 0.00001 0.00000 0.00427 0.00427 -1.78834 D38 1.78486 0.00002 0.00000 0.00373 0.00373 1.78859 D39 -2.71937 0.00009 0.00000 0.00486 0.00485 -2.71452 D40 -0.00365 0.00004 0.00000 0.00408 0.00408 0.00043 D41 -1.78552 0.00001 0.00000 0.00495 0.00495 -1.78057 D42 -0.00656 0.00007 0.00000 0.00607 0.00607 -0.00049 D43 2.70916 0.00003 0.00000 0.00530 0.00530 2.71446 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.007832 0.001800 NO RMS Displacement 0.002013 0.001200 NO Predicted change in Energy=-1.050051D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233025 1.438566 0.520113 2 1 0 -0.049838 1.033634 1.486819 3 1 0 0.013815 2.492898 0.415815 4 6 0 1.184512 0.829539 -0.272121 5 1 0 1.720552 1.406794 -1.024999 6 6 0 1.325341 -0.574377 -0.278744 7 6 0 0.514654 -1.367673 0.506897 8 1 0 0.157635 -1.036135 1.476977 9 1 0 0.508879 -2.443470 0.392254 10 1 0 1.964674 -1.026580 -1.036488 11 6 0 -1.517068 0.544333 -0.259514 12 6 0 -1.379507 -0.830547 -0.265971 13 1 0 -1.403582 1.114950 -1.173376 14 1 0 -2.102201 1.041103 0.504235 15 1 0 -1.853483 -1.440517 0.492763 16 1 0 -1.155681 -1.358874 -1.184860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085589 0.000000 3 H 1.081919 1.811230 0.000000 4 C 1.379809 2.158505 2.147219 0.000000 5 H 2.145021 3.095604 2.483651 1.089673 0.000000 6 C 2.425545 2.755727 3.407447 1.410978 2.153631 7 C 2.820366 2.654275 3.893989 2.425555 3.390952 8 H 2.654321 2.080165 3.687930 2.755823 3.830208 9 H 3.893924 3.687884 4.961187 3.407413 4.278000 10 H 3.390952 3.830120 4.278056 2.153622 2.445615 11 C 2.114308 2.332779 2.568381 2.716622 3.436858 12 C 2.892587 2.883654 3.667624 3.054524 3.897715 13 H 2.377207 2.985946 2.536392 2.755349 3.141242 14 H 2.368863 2.275461 2.567694 3.383780 4.133489 15 H 3.555754 3.219116 4.354823 3.868801 4.815030 16 H 3.558245 3.752979 4.331978 3.331478 3.993393 6 7 8 9 10 6 C 0.000000 7 C 1.379769 0.000000 8 H 2.158545 1.085558 0.000000 9 H 2.147174 1.081904 1.811240 0.000000 10 H 1.089683 2.144979 3.095640 2.483590 0.000000 11 C 3.054697 2.893277 2.884079 3.668274 3.897946 12 C 2.716982 2.115107 2.333011 2.569199 3.437393 13 H 3.331849 3.558983 3.753523 4.332558 3.993749 14 H 3.869222 3.556703 3.219938 4.355747 4.815455 15 H 3.383836 2.369300 2.275258 2.568418 4.133797 16 H 2.755350 2.377423 2.985688 2.536611 3.141504 11 12 13 14 15 11 C 0.000000 12 C 1.381760 0.000000 13 H 1.083341 2.146839 0.000000 14 H 1.082807 2.149087 1.818763 0.000000 15 H 2.149123 1.082772 3.083641 2.494079 0.000000 16 H 2.146873 1.083320 2.486240 3.083639 1.818794 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 0.376390 1.410806 0.509862 2 1 0 0.061934 1.039903 1.480456 3 1 0 0.260345 2.480997 0.401366 4 6 0 1.258563 0.708182 -0.285099 5 1 0 1.843236 1.226879 -1.044374 6 6 0 1.261760 -0.702793 -0.285177 7 6 0 0.382910 -1.409553 0.509728 8 1 0 0.066498 -1.040257 1.480264 9 1 0 0.271472 -2.480177 0.400818 10 1 0 1.848802 -1.218730 -1.044519 11 6 0 -1.457806 0.687950 -0.254011 12 6 0 -1.455028 -0.693807 -0.254057 13 1 0 -1.295400 1.240514 -1.171576 14 1 0 -1.986521 1.242981 0.510758 15 1 0 -1.981085 -1.251092 0.510857 16 1 0 -1.290017 -1.245720 -1.171525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992866 3.8663905 2.4558962 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0491904980 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:\2017-2018 labs\computational\excercise 1\yz20215_E1_TS_min and MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000082 0.000014 0.001187 Ang= 0.14 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) = 0.112860221800 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0054 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 0.000001821 -0.000004221 0.000009636 2 1 0.000003341 0.000006509 -0.000002798 3 1 0.000005201 0.000001266 -0.000008133 4 6 -0.000025644 0.000112663 -0.000008923 5 1 0.000010630 0.000006294 0.000009566 6 6 0.000000958 -0.000114071 -0.000010531 7 6 -0.000015068 0.000008562 -0.000005979 8 1 0.000006541 -0.000003172 -0.000000629 9 1 0.000004155 -0.000001814 -0.000001886 10 1 0.000010136 -0.000003369 0.000008062 11 6 0.000002754 0.000006480 0.000008711 12 6 0.000033161 -0.000008052 0.000011305 13 1 -0.000002765 0.000001034 -0.000001563 14 1 -0.000009478 -0.000006795 -0.000002420 15 1 -0.000015054 0.000001636 -0.000002476 16 1 -0.000010689 -0.000002951 -0.000001943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114071 RMS 0.000024830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110677 RMS 0.000012708 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.11724 0.00182 0.00739 0.01042 0.01062 Eigenvalues --- 0.01789 0.01868 0.02288 0.02933 0.03025 Eigenvalues --- 0.03150 0.03180 0.03627 0.04169 0.04263 Eigenvalues --- 0.04453 0.04877 0.04989 0.05300 0.06382 Eigenvalues --- 0.06590 0.06908 0.07764 0.10204 0.10730 Eigenvalues --- 0.10982 0.13340 0.13508 0.25763 0.25858 Eigenvalues --- 0.25890 0.25981 0.26533 0.26999 0.27110 Eigenvalues --- 0.27524 0.27900 0.28116 0.40868 0.48041 Eigenvalues --- 0.48544 0.64299 Eigenvectors required to have negative eigenvalues: R11 R4 R12 D43 D39 1 0.60695 0.57437 -0.17896 0.15781 -0.15327 R7 R3 R6 D20 D2 1 -0.14740 -0.14716 0.13758 0.13511 -0.13141 RFO step: Lambda0=1.993098186D-10 Lambda=-7.13826236D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025737 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05147 -0.00001 0.00000 -0.00005 -0.00005 2.05141 R2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R3 2.60746 -0.00001 0.00000 -0.00008 -0.00008 2.60738 R4 3.99546 0.00001 0.00000 0.00084 0.00084 3.99630 R5 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R6 2.66636 0.00011 0.00000 0.00020 0.00020 2.66656 R7 2.60739 0.00000 0.00000 -0.00001 -0.00001 2.60738 R8 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05918 R9 2.05141 0.00000 0.00000 0.00001 0.00001 2.05142 R10 2.04450 0.00000 0.00000 0.00003 0.00003 2.04453 R11 3.99697 0.00000 0.00000 -0.00068 -0.00068 3.99629 R12 2.61115 0.00001 0.00000 0.00000 0.00000 2.61115 R13 2.04722 0.00000 0.00000 -0.00002 -0.00002 2.04720 R14 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 R15 2.04614 0.00000 0.00000 0.00005 0.00005 2.04619 R16 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 A1 1.97855 0.00000 0.00000 0.00007 0.00007 1.97862 A2 2.12507 0.00000 0.00000 0.00013 0.00013 2.12520 A3 1.52570 0.00000 0.00000 -0.00031 -0.00031 1.52539 A4 2.11122 -0.00001 0.00000 -0.00008 -0.00008 2.11114 A5 1.78125 0.00001 0.00000 0.00006 0.00006 1.78131 A6 1.74406 0.00000 0.00000 -0.00006 -0.00006 1.74400 A7 2.09682 0.00000 0.00000 0.00002 0.00002 2.09685 A8 2.10679 -0.00001 0.00000 0.00005 0.00005 2.10684 A9 2.06548 0.00001 0.00000 -0.00003 -0.00003 2.06545 A10 2.10686 -0.00001 0.00000 -0.00003 -0.00003 2.10683 A11 2.06546 0.00001 0.00000 0.00000 0.00000 2.06546 A12 2.09680 0.00000 0.00000 0.00005 0.00005 2.09685 A13 2.12524 0.00000 0.00000 -0.00005 -0.00005 2.12519 A14 2.11122 0.00000 0.00000 -0.00007 -0.00007 2.11116 A15 1.74377 0.00000 0.00000 0.00019 0.00019 1.74396 A16 1.97863 0.00000 0.00000 -0.00002 -0.00002 1.97861 A17 1.52523 0.00000 0.00000 0.00014 0.00014 1.52537 A18 1.78136 0.00001 0.00000 0.00002 0.00002 1.78138 A19 1.91788 0.00001 0.00000 0.00001 0.00001 1.91789 A20 1.57237 0.00000 0.00000 -0.00030 -0.00030 1.57207 A21 1.56397 0.00000 0.00000 0.00001 0.00001 1.56398 A22 2.10566 0.00000 0.00000 0.00007 0.00007 2.10573 A23 2.11016 -0.00001 0.00000 -0.00001 -0.00001 2.11015 A24 1.99320 0.00000 0.00000 0.00005 0.00005 1.99326 A25 1.91785 0.00001 0.00000 0.00003 0.00003 1.91788 A26 1.56370 0.00001 0.00000 0.00025 0.00025 1.56395 A27 1.57186 0.00000 0.00000 0.00027 0.00027 1.57214 A28 2.11027 -0.00001 0.00000 -0.00012 -0.00012 2.11015 A29 2.10575 0.00000 0.00000 -0.00002 -0.00002 2.10573 A30 1.99334 0.00000 0.00000 -0.00008 -0.00008 1.99325 D1 -2.73979 0.00001 0.00000 0.00019 0.00019 -2.73960 D2 0.58434 0.00000 0.00000 -0.00011 -0.00011 0.58423 D3 -0.01280 0.00001 0.00000 0.00056 0.00056 -0.01224 D4 -2.97186 0.00000 0.00000 0.00026 0.00026 -2.97160 D5 1.91806 0.00001 0.00000 0.00057 0.00057 1.91863 D6 -1.04100 0.00001 0.00000 0.00027 0.00027 -1.04073 D7 -1.21672 0.00000 0.00000 -0.00048 -0.00048 -1.21720 D8 2.92212 0.00000 0.00000 -0.00043 -0.00043 2.92168 D9 0.92891 0.00000 0.00000 -0.00049 -0.00049 0.92842 D10 3.08822 0.00000 0.00000 -0.00049 -0.00049 3.08773 D11 0.94387 0.00000 0.00000 -0.00044 -0.00044 0.94343 D12 -1.04933 0.00000 0.00000 -0.00049 -0.00049 -1.04983 D13 0.90910 0.00000 0.00000 -0.00040 -0.00040 0.90870 D14 -1.23524 0.00000 0.00000 -0.00036 -0.00036 -1.23560 D15 3.05474 0.00000 0.00000 -0.00041 -0.00041 3.05433 D16 -0.00009 0.00000 0.00000 0.00013 0.00013 0.00004 D17 2.96229 0.00000 0.00000 0.00031 0.00031 2.96260 D18 -2.96236 0.00000 0.00000 -0.00017 -0.00017 -2.96253 D19 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 D20 -0.58399 -0.00001 0.00000 -0.00018 -0.00018 -0.58417 D21 2.97144 0.00000 0.00000 0.00023 0.00023 2.97166 D22 1.04064 -0.00001 0.00000 0.00010 0.00010 1.04074 D23 2.74003 -0.00001 0.00000 -0.00036 -0.00036 2.73967 D24 0.01227 0.00000 0.00000 0.00004 0.00004 0.01231 D25 -1.91853 -0.00001 0.00000 -0.00009 -0.00009 -1.91861 D26 -0.90873 0.00000 0.00000 -0.00028 -0.00028 -0.90900 D27 -3.05436 0.00000 0.00000 -0.00026 -0.00026 -3.05462 D28 1.23548 0.00000 0.00000 -0.00017 -0.00017 1.23531 D29 1.21717 0.00000 0.00000 -0.00029 -0.00029 1.21689 D30 -0.92846 0.00000 0.00000 -0.00027 -0.00027 -0.92873 D31 -2.92180 0.00000 0.00000 -0.00019 -0.00019 -2.92198 D32 -3.08778 0.00000 0.00000 -0.00028 -0.00028 -3.08806 D33 1.04977 0.00000 0.00000 -0.00027 -0.00027 1.04951 D34 -0.94357 0.00000 0.00000 -0.00018 -0.00018 -0.94375 D35 -0.00018 0.00000 0.00000 0.00036 0.00036 0.00018 D36 1.77990 0.00001 0.00000 0.00064 0.00064 1.78053 D37 -1.78834 0.00000 0.00000 0.00001 0.00001 -1.78833 D38 1.78859 0.00000 0.00000 0.00003 0.00003 1.78862 D39 -2.71452 0.00001 0.00000 0.00031 0.00031 -2.71421 D40 0.00043 0.00000 0.00000 -0.00033 -0.00033 0.00011 D41 -1.78057 -0.00001 0.00000 0.00035 0.00035 -1.78021 D42 -0.00049 0.00000 0.00000 0.00063 0.00063 0.00014 D43 2.71446 -0.00001 0.00000 -0.00001 -0.00001 2.71446 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000800 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-3.559155D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1143 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.411 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.3798 -DE/DX = 0.0 ! ! R8 R(6,10) 1.0897 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0856 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R11 R(7,12) 2.1151 -DE/DX = 0.0 ! ! R12 R(11,12) 1.3818 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0828 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0828 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3625 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7574 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.4162 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9639 -DE/DX = 0.0 ! ! A5 A(3,1,11) 102.0581 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.9271 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.139 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7103 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3435 -DE/DX = 0.0 ! ! A10 A(4,6,7) 120.7141 -DE/DX = 0.0 ! ! A11 A(4,6,10) 118.3419 -DE/DX = 0.0 ! ! A12 A(7,6,10) 120.1377 -DE/DX = 0.0 ! ! A13 A(6,7,8) 121.7673 -DE/DX = 0.0 ! ! A14 A(6,7,9) 120.9642 -DE/DX = 0.0 ! ! A15 A(6,7,12) 99.9105 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.3671 -DE/DX = 0.0 ! ! A17 A(8,7,12) 87.3893 -DE/DX = 0.0 ! ! A18 A(9,7,12) 102.0646 -DE/DX = 0.0 ! ! A19 A(1,11,12) 109.8863 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.0899 -DE/DX = 0.0 ! ! A21 A(1,11,14) 89.6089 -DE/DX = 0.0 ! ! A22 A(12,11,13) 120.6455 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9032 -DE/DX = 0.0 ! ! A24 A(13,11,14) 114.2022 -DE/DX = 0.0 ! ! A25 A(7,12,11) 109.8849 -DE/DX = 0.0 ! ! A26 A(7,12,15) 89.5936 -DE/DX = 0.0 ! ! A27 A(7,12,16) 90.061 -DE/DX = 0.0 ! ! A28 A(11,12,15) 120.9094 -DE/DX = 0.0 ! ! A29 A(11,12,16) 120.6504 -DE/DX = 0.0 ! ! A30 A(15,12,16) 114.2097 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -156.9783 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 33.4799 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.7332 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -170.2749 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) 109.8969 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) -59.6448 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -69.7132 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 167.4249 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 53.2227 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 176.9418 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) 54.0799 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -60.1223 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) 52.0878 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) -70.7742 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) 175.0237 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -0.005 -DE/DX = 0.0 ! ! D17 D(1,4,6,10) 169.7265 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -169.7306 -DE/DX = 0.0 ! ! D19 D(5,4,6,10) 0.0009 -DE/DX = 0.0 ! ! D20 D(4,6,7,8) -33.46 -DE/DX = 0.0 ! ! D21 D(4,6,7,9) 170.2508 -DE/DX = 0.0 ! ! D22 D(4,6,7,12) 59.6242 -DE/DX = 0.0 ! ! D23 D(10,6,7,8) 156.9924 -DE/DX = 0.0 ! ! D24 D(10,6,7,9) 0.7031 -DE/DX = 0.0 ! ! D25 D(10,6,7,12) -109.9235 -DE/DX = 0.0 ! ! D26 D(6,7,12,11) -52.0663 -DE/DX = 0.0 ! ! D27 D(6,7,12,15) -175.0021 -DE/DX = 0.0 ! ! D28 D(6,7,12,16) 70.788 -DE/DX = 0.0 ! ! D29 D(8,7,12,11) 69.739 -DE/DX = 0.0 ! ! D30 D(8,7,12,15) -53.1968 -DE/DX = 0.0 ! ! D31 D(8,7,12,16) -167.4067 -DE/DX = 0.0 ! ! D32 D(9,7,12,11) -176.9168 -DE/DX = 0.0 ! ! D33 D(9,7,12,15) 60.1474 -DE/DX = 0.0 ! ! D34 D(9,7,12,16) -54.0624 -DE/DX = 0.0 ! ! D35 D(1,11,12,7) -0.0105 -DE/DX = 0.0 ! ! D36 D(1,11,12,15) 101.9806 -DE/DX = 0.0 ! ! D37 D(1,11,12,16) -102.4643 -DE/DX = 0.0 ! ! D38 D(13,11,12,7) 102.4785 -DE/DX = 0.0 ! ! D39 D(13,11,12,15) -155.5304 -DE/DX = 0.0 ! ! D40 D(13,11,12,16) 0.0248 -DE/DX = 0.0 ! ! D41 D(14,11,12,7) -102.0189 -DE/DX = 0.0 ! ! D42 D(14,11,12,15) -0.0278 -DE/DX = 0.0 ! ! D43 D(14,11,12,16) 155.5273 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233025 1.438566 0.520113 2 1 0 -0.049838 1.033634 1.486819 3 1 0 0.013815 2.492898 0.415815 4 6 0 1.184512 0.829539 -0.272121 5 1 0 1.720552 1.406794 -1.024999 6 6 0 1.325341 -0.574377 -0.278744 7 6 0 0.514654 -1.367673 0.506897 8 1 0 0.157635 -1.036135 1.476977 9 1 0 0.508879 -2.443470 0.392254 10 1 0 1.964674 -1.026580 -1.036488 11 6 0 -1.517068 0.544333 -0.259514 12 6 0 -1.379507 -0.830547 -0.265971 13 1 0 -1.403582 1.114950 -1.173376 14 1 0 -2.102201 1.041103 0.504235 15 1 0 -1.853483 -1.440517 0.492763 16 1 0 -1.155681 -1.358874 -1.184860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085589 0.000000 3 H 1.081919 1.811230 0.000000 4 C 1.379809 2.158505 2.147219 0.000000 5 H 2.145021 3.095604 2.483651 1.089673 0.000000 6 C 2.425545 2.755727 3.407447 1.410978 2.153631 7 C 2.820366 2.654275 3.893989 2.425555 3.390952 8 H 2.654321 2.080165 3.687930 2.755823 3.830208 9 H 3.893924 3.687884 4.961187 3.407413 4.278000 10 H 3.390952 3.830120 4.278056 2.153622 2.445615 11 C 2.114308 2.332779 2.568381 2.716622 3.436858 12 C 2.892587 2.883654 3.667624 3.054524 3.897715 13 H 2.377207 2.985946 2.536392 2.755349 3.141242 14 H 2.368863 2.275461 2.567694 3.383780 4.133489 15 H 3.555754 3.219116 4.354823 3.868801 4.815030 16 H 3.558245 3.752979 4.331978 3.331478 3.993393 6 7 8 9 10 6 C 0.000000 7 C 1.379769 0.000000 8 H 2.158545 1.085558 0.000000 9 H 2.147174 1.081904 1.811240 0.000000 10 H 1.089683 2.144979 3.095640 2.483590 0.000000 11 C 3.054697 2.893277 2.884079 3.668274 3.897946 12 C 2.716982 2.115107 2.333011 2.569199 3.437393 13 H 3.331849 3.558983 3.753523 4.332558 3.993749 14 H 3.869222 3.556703 3.219938 4.355747 4.815455 15 H 3.383836 2.369300 2.275258 2.568418 4.133797 16 H 2.755350 2.377423 2.985688 2.536611 3.141504 11 12 13 14 15 11 C 0.000000 12 C 1.381760 0.000000 13 H 1.083341 2.146839 0.000000 14 H 1.082807 2.149087 1.818763 0.000000 15 H 2.149123 1.082772 3.083641 2.494079 0.000000 16 H 2.146873 1.083320 2.486240 3.083639 1.818794 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 0.376390 1.410806 0.509862 2 1 0 0.061934 1.039903 1.480456 3 1 0 0.260345 2.480997 0.401366 4 6 0 1.258563 0.708182 -0.285099 5 1 0 1.843236 1.226879 -1.044374 6 6 0 1.261760 -0.702793 -0.285177 7 6 0 0.382910 -1.409553 0.509728 8 1 0 0.066498 -1.040257 1.480264 9 1 0 0.271472 -2.480177 0.400818 10 1 0 1.848802 -1.218730 -1.044519 11 6 0 -1.457806 0.687950 -0.254011 12 6 0 -1.455028 -0.693807 -0.254057 13 1 0 -1.295400 1.240514 -1.171576 14 1 0 -1.986521 1.242981 0.510758 15 1 0 -1.981085 -1.251092 0.510857 16 1 0 -1.290017 -1.245720 -1.171525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992866 3.8663905 2.4558962 ********************************************************************** 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 -- -1.05769 -0.95267 -0.92621 -0.80599 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46104 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18496 0.19364 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23826 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05769 -0.95267 -0.92621 -0.80599 -0.75184 1 1 C 1S 0.34940 -0.08881 0.47063 0.36867 -0.04146 2 1PX 0.04168 -0.11791 0.05608 -0.05865 -0.16484 3 1PY -0.09837 0.03955 0.01126 0.08478 0.02273 4 1PZ -0.05787 0.03541 -0.05759 0.12106 0.05061 5 2 H 1S 0.16155 -0.00757 0.17522 0.23630 0.03382 6 3 H 1S 0.12146 -0.01604 0.22682 0.21651 0.00732 7 4 C 1S 0.42083 -0.30377 0.28803 -0.26962 -0.18314 8 1PX -0.08904 -0.01610 -0.08355 -0.15031 -0.01568 9 1PY -0.06875 0.06961 0.20442 0.20356 -0.12121 10 1PZ 0.05899 -0.01154 0.06471 0.17743 -0.00880 11 5 H 1S 0.13874 -0.12351 0.13528 -0.18305 -0.11903 12 6 C 1S 0.42080 -0.30425 -0.28761 -0.26951 0.18325 13 1PX -0.08932 -0.01563 0.08266 -0.14939 0.01634 14 1PY 0.06837 -0.06934 0.20491 -0.20433 -0.12110 15 1PZ 0.05899 -0.01166 -0.06468 0.17742 0.00863 16 7 C 1S 0.34928 -0.08967 -0.47052 0.36874 0.04131 17 1PX 0.04125 -0.11774 -0.05593 -0.05824 0.16470 18 1PY 0.09857 -0.04009 0.01102 -0.08505 0.02341 19 1PZ -0.05785 0.03554 0.05756 0.12100 -0.05075 20 8 H 1S 0.16150 -0.00788 -0.17524 0.23631 -0.03403 21 9 H 1S 0.12141 -0.01646 -0.22680 0.21653 -0.00735 22 10 H 1S 0.13873 -0.12373 -0.13510 -0.18300 0.11917 23 11 C 1S 0.27703 0.50630 0.11890 -0.12793 0.40900 24 1PX 0.04608 -0.04453 0.03272 0.05722 -0.03757 25 1PY -0.06273 -0.14403 0.08540 0.08334 0.27835 26 1PZ 0.01257 -0.00509 0.01096 0.06223 -0.00321 27 12 C 1S 0.27696 0.50609 -0.11986 -0.12815 -0.40900 28 1PX 0.04580 -0.04513 -0.03293 0.05753 0.03632 29 1PY 0.06296 0.14400 0.08496 -0.08296 0.27852 30 1PZ 0.01256 -0.00509 -0.01091 0.06219 0.00316 31 13 H 1S 0.11892 0.19672 0.08189 -0.05939 0.27195 32 14 H 1S 0.11320 0.21076 0.07915 -0.01897 0.28971 33 15 H 1S 0.11317 0.21061 -0.07955 -0.01910 -0.28973 34 16 H 1S 0.11889 0.19656 -0.08228 -0.05949 -0.27195 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51235 1 1 C 1S -0.23979 0.06018 -0.00929 -0.00422 0.02887 2 1PX 0.15011 0.01467 -0.08335 -0.24097 -0.00967 3 1PY -0.11877 0.34631 0.09851 0.04768 0.04819 4 1PZ -0.25311 -0.15526 0.15882 0.30683 0.14809 5 2 H 1S -0.24394 -0.14801 0.10459 0.23681 0.10562 6 3 H 1S -0.18740 0.26318 0.05770 0.03536 0.03333 7 4 C 1S 0.28061 0.00135 0.02511 -0.01995 -0.01966 8 1PX 0.07003 0.12948 0.20775 0.18710 0.13990 9 1PY 0.16687 0.29751 -0.03756 -0.28570 0.05563 10 1PZ -0.11745 -0.23166 -0.13241 -0.16015 -0.07054 11 5 H 1S 0.25965 0.24390 0.13835 0.04715 0.10203 12 6 C 1S -0.28059 0.00142 0.02501 -0.01987 -0.01987 13 1PX -0.07079 0.13084 0.20750 0.18579 0.14060 14 1PY 0.16644 -0.29693 0.03858 0.28653 -0.05501 15 1PZ 0.11738 -0.23176 -0.13234 -0.16011 -0.07119 16 7 C 1S 0.23983 0.06008 -0.00919 -0.00423 0.02870 17 1PX -0.14963 0.01623 -0.08293 -0.24076 -0.00972 18 1PY -0.11960 -0.34614 -0.09892 -0.04863 -0.04989 19 1PZ 0.25299 -0.15543 0.15884 0.30689 0.14762 20 8 H 1S 0.24389 -0.14808 0.10467 0.23691 0.10494 21 9 H 1S 0.18750 0.26309 0.05774 0.03520 0.03447 22 10 H 1S -0.25957 0.24398 0.13823 0.04720 0.10243 23 11 C 1S 0.14378 0.01024 -0.00303 -0.02075 0.02211 24 1PX -0.03202 -0.00575 -0.20029 0.10943 0.11679 25 1PY 0.09356 0.09568 0.04427 0.19096 -0.56116 26 1PZ -0.04986 -0.13623 0.42616 -0.22203 -0.02979 27 12 C 1S -0.14376 0.01042 -0.00305 -0.02075 0.02203 28 1PX 0.03161 -0.00539 -0.20008 0.11025 0.11446 29 1PY 0.09372 -0.09580 -0.04510 -0.19050 0.56165 30 1PZ 0.04959 -0.13626 0.42618 -0.22211 -0.02999 31 13 H 1S 0.12480 0.11906 -0.24206 0.19871 -0.17014 32 14 H 1S 0.07757 -0.02121 0.28217 -0.07457 -0.25512 33 15 H 1S -0.07767 -0.02111 0.28216 -0.07462 -0.25526 34 16 H 1S -0.12465 0.11919 -0.24209 0.19877 -0.17002 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46104 -0.44024 -0.42925 1 1 C 1S -0.05072 -0.00721 0.05267 0.00574 0.01052 2 1PX -0.08847 0.31278 0.11487 0.07348 0.10590 3 1PY 0.48455 -0.04564 0.01150 0.33017 0.05712 4 1PZ -0.11728 0.22734 -0.29381 -0.03749 -0.23688 5 2 H 1S -0.18655 0.09199 -0.20004 -0.15864 -0.18459 6 3 H 1S 0.34734 -0.08506 0.05344 0.26978 0.06251 7 4 C 1S -0.06367 0.02341 -0.06551 0.04694 -0.02029 8 1PX 0.14302 0.28518 -0.24998 0.04313 -0.14722 9 1PY 0.00459 0.18540 -0.02526 -0.38703 0.00513 10 1PZ -0.20138 0.27557 0.20766 0.19843 0.13768 11 5 H 1S 0.12714 0.05530 -0.27232 -0.22260 -0.16195 12 6 C 1S 0.06363 0.02289 0.06565 0.04696 0.02030 13 1PX -0.14248 0.28429 0.25213 0.04147 0.14718 14 1PY 0.00352 -0.18394 -0.02558 0.38720 0.00561 15 1PZ 0.20137 0.27682 -0.20579 0.19827 -0.13766 16 7 C 1S 0.05081 -0.00682 -0.05270 0.00574 -0.01052 17 1PX 0.08652 0.31315 -0.11271 0.07470 -0.10609 18 1PY 0.48483 0.04673 0.01137 -0.32973 0.05671 19 1PZ 0.11790 0.22506 0.29544 -0.03747 0.23687 20 8 H 1S 0.18686 0.09038 0.20077 -0.15851 0.18458 21 9 H 1S -0.34731 -0.08455 -0.05415 0.26969 -0.06263 22 10 H 1S -0.12680 0.05345 0.27282 -0.22243 0.16202 23 11 C 1S -0.02232 0.01005 0.00113 0.00356 0.00033 24 1PX 0.00040 -0.30391 0.11818 -0.16803 -0.15850 25 1PY -0.00449 0.03354 0.00219 -0.10899 0.00063 26 1PZ -0.04553 -0.18864 -0.27058 -0.04919 0.37573 27 12 C 1S 0.02241 0.01008 -0.00106 0.00362 -0.00033 28 1PX -0.00014 -0.30277 -0.12021 -0.16842 0.15843 29 1PY -0.00257 -0.03478 0.00148 0.10829 0.00132 30 1PZ 0.04539 -0.19043 0.26932 -0.04913 -0.37568 31 13 H 1S 0.02418 0.09105 0.20018 -0.03134 -0.27941 32 14 H 1S -0.03538 0.02579 -0.20544 -0.00885 0.28234 33 15 H 1S 0.03455 0.02427 0.20561 -0.00886 -0.28230 34 16 H 1S -0.02475 0.09231 -0.19958 -0.03137 0.27935 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S 0.05659 -0.04574 -0.08129 -0.01848 -0.04931 2 1PX -0.46666 0.04535 0.47950 -0.02871 0.34797 3 1PY -0.16013 0.04180 0.14566 0.00683 0.09899 4 1PZ -0.26520 -0.03668 0.28362 -0.02057 0.17997 5 2 H 1S 0.00443 -0.09715 0.01223 -0.07271 0.01732 6 3 H 1S -0.04111 0.00955 0.00712 -0.00189 -0.02127 7 4 C 1S 0.00060 0.00639 -0.00430 0.01680 -0.05373 8 1PX -0.19887 0.34636 -0.22974 0.34300 -0.30380 9 1PY -0.03528 0.02345 -0.04791 0.00994 -0.00365 10 1PZ -0.24736 0.30210 -0.20973 0.29179 -0.29852 11 5 H 1S 0.05353 -0.00781 -0.03349 -0.01112 0.00104 12 6 C 1S -0.00030 0.00638 -0.00424 -0.01681 0.05370 13 1PX 0.21430 0.33723 -0.22810 -0.34441 0.30376 14 1PY -0.03526 -0.02036 0.04682 0.00869 -0.00227 15 1PZ 0.26060 0.29081 -0.20816 -0.29303 0.29841 16 7 C 1S -0.05846 -0.04315 -0.08130 0.01797 0.04916 17 1PX 0.46916 0.02493 0.48018 0.03170 -0.34801 18 1PY -0.15990 -0.03463 -0.14371 0.00606 0.09739 19 1PZ 0.26345 -0.04833 0.28361 0.02239 -0.17978 20 8 H 1S -0.00877 -0.09681 0.01178 0.07274 -0.01732 21 9 H 1S 0.04151 0.00781 0.00707 0.00185 0.02128 22 10 H 1S -0.05388 -0.00546 -0.03356 0.01090 -0.00108 23 11 C 1S -0.02390 0.07570 0.04515 0.07030 0.05853 24 1PX 0.22844 0.47214 0.21239 0.48764 0.34848 25 1PY -0.02001 0.10142 0.04237 0.07143 0.05705 26 1PZ 0.11295 0.18332 0.09020 0.19725 0.14652 27 12 C 1S 0.02722 0.07446 0.04556 -0.06988 -0.05838 28 1PX -0.20744 0.48232 0.21588 -0.48672 -0.34845 29 1PY -0.02538 -0.09843 -0.04191 0.06910 0.05553 30 1PZ -0.10485 0.18813 0.09153 -0.19671 -0.14639 31 13 H 1S -0.07513 0.02514 0.04285 -0.03115 -0.00192 32 14 H 1S -0.05200 0.01123 0.04873 -0.04292 0.00084 33 15 H 1S 0.05239 0.00893 0.04840 0.04315 -0.00080 34 16 H 1S 0.07614 0.02185 0.04263 0.03136 0.00195 21 22 23 24 25 V V V V V Eigenvalues -- 0.18496 0.19364 0.20970 0.21010 0.21629 1 1 C 1S -0.03970 -0.14407 0.02927 -0.01865 0.14548 2 1PX -0.13067 -0.22042 0.00110 -0.00930 0.11018 3 1PY 0.22580 0.08861 0.00196 0.04001 -0.40374 4 1PZ 0.02725 0.31204 0.00548 -0.01832 0.08004 5 2 H 1S 0.07518 -0.20597 -0.01953 0.03867 -0.28632 6 3 H 1S -0.24695 0.04572 -0.02666 -0.02833 0.29813 7 4 C 1S -0.14316 0.07228 0.00617 0.02413 -0.24188 8 1PX -0.05864 -0.29679 -0.00652 -0.00122 0.07264 9 1PY 0.56907 0.06143 -0.03704 0.01719 -0.15041 10 1PZ 0.04749 0.29527 -0.00635 0.00457 -0.06973 11 5 H 1S -0.11082 0.31075 0.01455 -0.02077 0.16597 12 6 C 1S 0.14326 0.07202 -0.00614 0.02414 -0.24204 13 1PX 0.05584 -0.29639 0.00663 -0.00115 0.07204 14 1PY 0.56928 -0.06312 -0.03701 -0.01733 0.15099 15 1PZ -0.04725 0.29526 0.00638 0.00461 -0.06977 16 7 C 1S 0.03961 -0.14399 -0.02922 -0.01878 0.14561 17 1PX 0.12951 -0.21998 -0.00113 -0.00912 0.10851 18 1PY 0.22623 -0.08983 0.00186 -0.04002 0.40415 19 1PZ -0.02701 0.31183 -0.00542 -0.01831 0.07985 20 8 H 1S -0.07526 -0.20579 0.01950 0.03870 -0.28612 21 9 H 1S 0.24689 0.04547 0.02653 -0.02817 0.29799 22 10 H 1S 0.11097 0.31073 -0.01452 -0.02083 0.16610 23 11 C 1S -0.01088 0.00308 -0.20507 -0.02538 0.01615 24 1PX -0.00026 0.01144 -0.06978 0.17213 0.00046 25 1PY 0.02361 0.00185 0.62744 -0.01962 0.01641 26 1PZ -0.00047 -0.00453 -0.02521 -0.39950 -0.04780 27 12 C 1S 0.01090 0.00308 0.20530 -0.02445 0.01632 28 1PX 0.00016 0.01142 0.06643 0.17216 0.00054 29 1PY 0.02360 -0.00185 0.62755 0.02300 -0.01603 30 1PZ 0.00050 -0.00454 0.02692 -0.39912 -0.04772 31 13 H 1S -0.00328 -0.00744 -0.16596 -0.36618 -0.06347 32 14 H 1S -0.00910 0.00539 -0.16637 0.41218 0.02799 33 15 H 1S 0.00904 0.00538 0.16449 0.41261 0.02801 34 16 H 1S 0.00329 -0.00748 0.16740 -0.36530 -0.06337 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23826 1 1 C 1S -0.21332 -0.16734 0.39963 0.00811 -0.18639 2 1PX -0.23201 0.01900 -0.04622 0.01077 0.05150 3 1PY 0.03791 0.11564 0.14296 0.01534 -0.36979 4 1PZ 0.34148 -0.15107 0.14485 0.01117 0.00810 5 2 H 1S -0.20159 0.31424 -0.32101 0.00318 0.02417 6 3 H 1S 0.14870 -0.00083 -0.38478 0.00006 0.43423 7 4 C 1S 0.35206 0.34042 -0.00578 0.07383 -0.15120 8 1PX -0.24872 0.13143 0.05840 0.04247 0.07813 9 1PY 0.03065 -0.05506 -0.03312 0.00485 0.28514 10 1PZ 0.17397 -0.15554 -0.08063 -0.07040 -0.10189 11 5 H 1S -0.04811 -0.39965 -0.05217 -0.11427 -0.11082 12 6 C 1S -0.35181 -0.34060 -0.00646 -0.07389 0.15224 13 1PX 0.24870 -0.13131 0.05811 -0.04256 -0.07913 14 1PY 0.03163 -0.05555 0.03303 0.00469 0.28396 15 1PZ -0.17415 0.15572 -0.08039 0.07046 0.10144 16 7 C 1S 0.21324 0.16689 0.39956 -0.00834 0.18647 17 1PX 0.23181 -0.01943 -0.04565 -0.01072 -0.05038 18 1PY 0.03890 0.11563 -0.14268 0.01533 -0.36981 19 1PZ -0.34160 0.15074 0.14484 -0.01127 -0.00737 20 8 H 1S 0.20182 -0.31373 -0.32121 -0.00295 -0.02496 21 9 H 1S -0.14880 0.00120 -0.38432 0.00014 -0.43408 22 10 H 1S 0.04765 0.39998 -0.05162 0.11438 0.10939 23 11 C 1S -0.00718 -0.08911 0.09920 0.47089 -0.02670 24 1PX 0.01918 0.03852 -0.02267 -0.13193 -0.00506 25 1PY 0.00781 0.02386 0.06774 -0.03119 0.04033 26 1PZ 0.00275 -0.01451 -0.01960 0.06224 0.02910 27 12 C 1S 0.00715 0.08902 0.09912 -0.47062 0.02695 28 1PX -0.01918 -0.03857 -0.02229 0.13193 0.00487 29 1PY 0.00775 0.02376 -0.06802 -0.03084 0.04016 30 1PZ -0.00275 0.01459 -0.01954 -0.06245 -0.02915 31 13 H 1S 0.00438 0.03605 -0.10346 -0.25322 0.01875 32 14 H 1S 0.00309 0.07177 -0.07817 -0.40781 -0.02330 33 15 H 1S -0.00307 -0.07172 -0.07819 0.40765 0.02308 34 16 H 1S -0.00435 -0.03591 -0.10348 0.25282 -0.01902 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24445 0.24461 0.24927 1 1 C 1S 0.09210 -0.00091 0.10191 0.31152 2 1PX 0.12631 -0.00481 -0.04611 -0.02318 3 1PY 0.14291 0.02432 -0.01144 -0.08963 4 1PZ -0.22856 -0.01028 0.05692 0.17353 5 2 H 1S 0.17189 0.01562 -0.12849 -0.38419 6 3 H 1S -0.19842 -0.02450 -0.06172 -0.10416 7 4 C 1S -0.29850 0.01272 0.01751 0.06280 8 1PX -0.06744 -0.01014 0.03865 0.19773 9 1PY -0.24315 -0.02370 0.01507 0.05251 10 1PZ 0.12818 0.01390 -0.02885 -0.26130 11 5 H 1S 0.39638 0.01076 -0.05147 -0.28374 12 6 C 1S -0.29794 -0.01266 0.01743 -0.06278 13 1PX -0.06862 0.01044 0.03833 -0.19804 14 1PY 0.24380 -0.02371 -0.01469 0.05156 15 1PZ 0.12835 -0.01405 -0.02836 0.26137 16 7 C 1S 0.09271 0.00144 0.10150 -0.31184 17 1PX 0.12690 0.00449 -0.04617 0.02374 18 1PY -0.14355 0.02442 0.01101 -0.08954 19 1PZ -0.22887 0.01054 0.05669 -0.17368 20 8 H 1S 0.17209 -0.01628 -0.12798 0.38457 21 9 H 1S -0.19991 0.02422 -0.06170 0.10433 22 10 H 1S 0.39649 -0.01100 -0.05090 0.28376 23 11 C 1S -0.04495 -0.10855 -0.35882 -0.06458 24 1PX 0.00382 -0.16381 0.05324 -0.01036 25 1PY -0.03303 0.00428 -0.27278 -0.01606 26 1PZ 0.00747 0.45118 0.04636 -0.00118 27 12 C 1S -0.04489 0.10668 -0.35966 0.06497 28 1PX 0.00367 0.16418 0.05126 0.01037 29 1PY 0.03315 0.00638 0.27314 -0.01632 30 1PZ 0.00738 -0.45116 0.04859 0.00113 31 13 H 1S 0.04546 0.42717 0.37304 0.05647 32 14 H 1S 0.04068 -0.27009 0.33197 0.05577 33 15 H 1S 0.04073 0.27205 0.33094 -0.05616 34 16 H 1S 0.04542 -0.42546 0.37546 -0.05687 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX -0.03125 0.98510 3 1PY 0.03041 0.00269 1.08814 4 1PZ 0.03544 -0.02429 -0.04799 1.07113 5 2 H 1S 0.55213 -0.24590 -0.30720 0.70776 0.85081 6 3 H 1S 0.55287 -0.07458 0.80659 -0.10541 -0.00634 7 4 C 1S 0.29850 0.33461 -0.25527 -0.27039 0.00167 8 1PX -0.36464 0.19497 0.34460 0.51698 0.02995 9 1PY 0.23797 0.30720 -0.06500 -0.17962 -0.00599 10 1PZ 0.25179 0.62785 -0.12638 0.07658 0.00068 11 5 H 1S -0.01269 -0.01422 0.00698 0.02010 0.07758 12 6 C 1S -0.00276 -0.00244 0.01310 -0.00891 -0.01653 13 1PX -0.00707 0.00221 0.01873 -0.01475 -0.03878 14 1PY -0.00749 -0.02568 0.01549 0.00066 -0.01717 15 1PZ -0.01580 -0.02080 0.00108 -0.01486 -0.03437 16 7 C 1S -0.03377 0.04130 0.02955 0.01848 0.00452 17 1PX 0.04150 -0.22935 -0.07282 -0.12805 -0.00091 18 1PY -0.02939 0.07170 0.02696 0.04430 0.01641 19 1PZ 0.01852 -0.12785 -0.04485 -0.11509 0.00242 20 8 H 1S 0.00452 -0.00081 -0.01641 0.00242 0.04885 21 9 H 1S 0.01343 -0.01319 -0.00999 -0.00217 0.00060 22 10 H 1S 0.03982 0.05919 -0.02654 -0.02003 0.00759 23 11 C 1S 0.01378 -0.10900 -0.04853 -0.06675 0.00530 24 1PX 0.13460 -0.39938 -0.14991 -0.22193 0.02222 25 1PY 0.01974 -0.08662 -0.01782 -0.05039 -0.00131 26 1PZ 0.04810 -0.17375 -0.05836 -0.09427 0.01233 27 12 C 1S -0.00427 -0.00870 0.00406 -0.01254 -0.00851 28 1PX -0.03246 0.00855 0.00735 -0.01820 -0.05386 29 1PY 0.00085 0.02250 0.01025 0.01451 0.00722 30 1PZ -0.01398 0.00301 0.00281 -0.00979 -0.01924 31 13 H 1S 0.00666 -0.01387 -0.00274 -0.01078 0.00107 32 14 H 1S -0.00043 -0.02493 -0.00045 -0.01253 0.00607 33 15 H 1S 0.00897 -0.03435 -0.01424 -0.02079 0.00585 34 16 H 1S 0.00882 -0.03336 -0.01348 -0.01840 0.00252 6 7 8 9 10 6 3 H 1S 0.86535 7 4 C 1S -0.01343 1.10055 8 1PX 0.01606 0.05273 1.00947 9 1PY -0.00249 0.02913 0.02698 0.99324 10 1PZ -0.00266 -0.03460 -0.00514 -0.02305 1.05074 11 5 H 1S -0.01991 0.56719 0.42446 0.38110 -0.56423 12 6 C 1S 0.04892 0.28494 0.01771 -0.48755 0.03086 13 1PX 0.00291 0.01552 0.37000 -0.01128 0.24243 14 1PY 0.06704 0.48762 0.01587 -0.64799 0.01699 15 1PZ 0.00970 0.03094 0.24249 -0.01600 0.31140 16 7 C 1S 0.01343 -0.00276 -0.00711 0.00747 -0.01580 17 1PX -0.01326 -0.00239 0.00217 0.02562 -0.02081 18 1PY 0.00994 -0.01311 -0.01879 0.01553 -0.00117 19 1PZ -0.00218 -0.00891 -0.01478 -0.00073 -0.01489 20 8 H 1S 0.00060 -0.01653 -0.03885 0.01699 -0.03437 21 9 H 1S 0.00219 0.04892 0.00325 -0.06703 0.00972 22 10 H 1S -0.01274 -0.01954 -0.00771 0.01992 -0.01000 23 11 C 1S -0.00498 -0.00181 0.02101 0.00434 0.02367 24 1PX -0.00255 -0.00221 -0.00776 0.00045 -0.01328 25 1PY 0.00106 -0.00068 0.02386 0.00604 0.02093 26 1PZ -0.00025 0.00572 0.00272 0.00785 0.00326 27 12 C 1S 0.00904 -0.00624 0.03931 0.00588 0.02946 28 1PX -0.00550 -0.01329 0.21637 0.02373 0.17265 29 1PY 0.01367 0.00009 -0.02885 -0.00580 -0.02425 30 1PZ -0.00216 -0.00547 0.08631 0.01129 0.06741 31 13 H 1S 0.00618 0.00072 0.02824 0.00436 0.02078 32 14 H 1S 0.00681 0.00803 0.03163 0.00803 0.03355 33 15 H 1S -0.00197 0.00203 -0.00864 -0.00214 -0.00718 34 16 H 1S -0.00233 0.00161 -0.00247 0.00098 -0.00103 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S -0.01953 1.10054 13 1PX -0.00763 0.05284 1.00966 14 1PY -0.01995 -0.02888 -0.02689 0.99297 15 1PZ -0.01002 -0.03462 -0.00530 0.02303 1.05067 16 7 C 1S 0.03983 0.29853 -0.36346 -0.23969 0.25187 17 1PX 0.05906 0.33340 0.19809 -0.30606 0.62727 18 1PY 0.02682 0.25685 -0.34355 -0.06801 0.12919 19 1PZ -0.02002 -0.27037 0.51618 0.18196 0.07667 20 8 H 1S 0.00759 0.00167 0.02991 0.00613 0.00066 21 9 H 1S -0.01274 -0.01343 0.01602 0.00256 -0.00268 22 10 H 1S -0.01511 0.56718 0.42619 -0.37909 -0.56428 23 11 C 1S 0.00421 -0.00624 0.03936 -0.00571 0.02948 24 1PX 0.02529 -0.01329 0.21609 -0.02271 0.17232 25 1PY 0.00147 -0.00015 0.02978 -0.00576 0.02497 26 1PZ 0.00860 -0.00548 0.08626 -0.01090 0.06732 27 12 C 1S 0.00346 -0.00181 0.02102 -0.00424 0.02366 28 1PX 0.00329 -0.00221 -0.00765 -0.00053 -0.01316 29 1PY -0.00006 0.00068 -0.02391 0.00593 -0.02097 30 1PZ 0.00160 0.00571 0.00274 -0.00784 0.00325 31 13 H 1S 0.00670 0.00161 -0.00247 -0.00099 -0.00103 32 14 H 1S 0.00015 0.00203 -0.00866 0.00210 -0.00719 33 15 H 1S 0.00247 0.00801 0.03163 -0.00787 0.03349 34 16 H 1S 0.00308 0.00072 0.02821 -0.00423 0.02074 16 17 18 19 20 16 7 C 1S 1.12398 17 1PX -0.03111 0.98523 18 1PY -0.03056 -0.00316 1.08811 19 1PZ 0.03544 -0.02446 0.04788 1.07119 20 8 H 1S 0.55216 -0.24746 0.30595 0.70773 0.85080 21 9 H 1S 0.55289 -0.07108 -0.80686 -0.10568 -0.00634 22 10 H 1S -0.01269 -0.01419 -0.00705 0.02010 0.07759 23 11 C 1S -0.00427 -0.00869 -0.00410 -0.01255 -0.00851 24 1PX -0.03243 0.00875 -0.00740 -0.01810 -0.05377 25 1PY -0.00099 -0.02250 0.01011 -0.01459 -0.00745 26 1PZ -0.01397 0.00304 -0.00281 -0.00978 -0.01922 27 12 C 1S 0.01368 -0.10899 0.04798 -0.06663 0.00531 28 1PX 0.13449 -0.40033 0.14826 -0.22208 0.02224 29 1PY -0.01912 0.08494 -0.01684 0.04942 0.00139 30 1PZ 0.04800 -0.17392 0.05759 -0.09428 0.01235 31 13 H 1S 0.00881 -0.03344 0.01334 -0.01842 0.00253 32 14 H 1S 0.00897 -0.03446 0.01411 -0.02081 0.00585 33 15 H 1S -0.00043 -0.02492 0.00035 -0.01253 0.00611 34 16 H 1S 0.00667 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-0.38285 -0.39944 0.59523 34 16 H 1S 0.00266 0.55446 0.14525 -0.39621 -0.69510 31 32 33 34 31 13 H 1S 0.85615 32 14 H 1S -0.01059 0.86254 33 15 H 1S 0.07692 -0.02605 0.86255 34 16 H 1S -0.02617 0.07692 -0.01059 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98510 3 1PY 0.00000 0.00000 1.08814 4 1PZ 0.00000 0.00000 0.00000 1.07113 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85081 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86535 7 4 C 1S 0.00000 1.10055 8 1PX 0.00000 0.00000 1.00947 9 1PY 0.00000 0.00000 0.00000 0.99324 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05074 11 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0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86533 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02288 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02271 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11571 27 12 C 1S 0.00000 1.11901 28 1PX 0.00000 0.00000 1.02283 29 1PY 0.00000 0.00000 0.00000 1.02279 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11572 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 0.85615 32 14 H 1S 0.00000 0.86254 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98510 3 1PY 1.08814 4 1PZ 1.07113 5 2 H 1S 0.85081 6 3 H 1S 0.86535 7 4 C 1S 1.10055 8 1PX 1.00947 9 1PY 0.99324 10 1PZ 1.05074 11 5 H 1S 0.86249 12 6 C 1S 1.10054 13 1PX 1.00966 14 1PY 0.99297 15 1PZ 1.05067 16 7 C 1S 1.12398 17 1PX 0.98523 18 1PY 1.08811 19 1PZ 1.07119 20 8 H 1S 0.85080 21 9 H 1S 0.86533 22 10 H 1S 0.86250 23 11 C 1S 1.11900 24 1PX 1.02288 25 1PY 1.02271 26 1PZ 1.11571 27 12 C 1S 1.11901 28 1PX 1.02283 29 1PY 1.02279 30 1PZ 1.11572 31 13 H 1S 0.85615 32 14 H 1S 0.86254 33 15 H 1S 0.86255 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268349 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850809 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865348 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153991 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862487 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153837 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268514 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850795 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865334 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862499 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280302 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280357 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.856149 0.000000 0.000000 0.000000 14 H 0.000000 0.862544 0.000000 0.000000 15 H 0.000000 0.000000 0.862546 0.000000 16 H 0.000000 0.000000 0.000000 0.856140 Mulliken charges: 1 1 C -0.268349 2 H 0.149191 3 H 0.134652 4 C -0.153991 5 H 0.137513 6 C -0.153837 7 C -0.268514 8 H 0.149205 9 H 0.134666 10 H 0.137501 11 C -0.280302 12 C -0.280357 13 H 0.143851 14 H 0.137456 15 H 0.137454 16 H 0.143860 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015495 4 C -0.016478 6 C -0.016336 7 C 0.015357 11 C 0.001005 12 C 0.000957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= -0.0006 Z= 0.1477 Tot= 0.5519 N-N= 1.440491904980D+02 E-N=-2.461480978431D+02 KE=-2.102716317240D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057693 -1.075233 2 O -0.952672 -0.971436 3 O -0.926207 -0.941251 4 O -0.805986 -0.818343 5 O -0.751843 -0.777567 6 O -0.656494 -0.680198 7 O -0.619274 -0.613099 8 O -0.588261 -0.586488 9 O -0.530477 -0.499587 10 O -0.512348 -0.489806 11 O -0.501738 -0.505142 12 O -0.462294 -0.453822 13 O -0.461035 -0.480586 14 O -0.440244 -0.447736 15 O -0.429247 -0.457697 16 O -0.327547 -0.360857 17 O -0.325340 -0.354734 18 V 0.017314 -0.260071 19 V 0.030673 -0.254554 20 V 0.098262 -0.218324 21 V 0.184961 -0.168024 22 V 0.193643 -0.188143 23 V 0.209696 -0.151704 24 V 0.210097 -0.237064 25 V 0.216290 -0.211606 26 V 0.218224 -0.178891 27 V 0.224922 -0.243738 28 V 0.229008 -0.244543 29 V 0.234952 -0.245868 30 V 0.238257 -0.188972 31 V 0.239724 -0.207084 32 V 0.244455 -0.201745 33 V 0.244614 -0.228610 34 V 0.249274 -0.209646 Total kinetic energy from orbitals=-2.102716317240D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RPM6|ZDO|C6H10|YZ20215|25-Feb-2018| 0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,0.233024927,1.4 385658654,0.5201128679|H,-0.0498384217,1.0336336432,1.4868192996|H,0.0 138149105,2.492898395,0.415814905|C,1.1845116757,0.8295393913,-0.27212 06073|H,1.7205521042,1.4067935836,-1.0249989521|C,1.3253413076,-0.5743 774004,-0.2787439618|C,0.5146542005,-1.3676729717,0.5068967104|H,0.157 6346955,-1.0361350896,1.4769770292|H,0.5088792906,-2.4434699846,0.3922 535983|H,1.9646736497,-1.0265798188,-1.0364878437|C,-1.5170684497,0.54 43332581,-0.2595136126|C,-1.3795069095,-0.8305468112,-0.2659714733|H,- 1.4035821541,1.1149497921,-1.1733760711|H,-2.1022013259,1.0411025709,0 .5042347092|H,-1.8534832683,-1.4405174676,0.4927632076|H,-1.155681232, -1.3588739557,-1.1848598052||Version=EM64W-G09RevD.01|State=1-A|HF=0.1 128602|RMSD=9.613e-009|RMSF=2.483e-005|Dipole=-0.2085716,-0.0209655,0. 056693|PG=C01 [X(C6H10)]||@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 25 15:55:16 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\2017-2018 labs\computational\excercise 1\yz20215_E1_TS_min and MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.233024927,1.4385658654,0.5201128679 H,0,-0.0498384217,1.0336336432,1.4868192996 H,0,0.0138149105,2.492898395,0.415814905 C,0,1.1845116757,0.8295393913,-0.2721206073 H,0,1.7205521042,1.4067935836,-1.0249989521 C,0,1.3253413076,-0.5743774004,-0.2787439618 C,0,0.5146542005,-1.3676729717,0.5068967104 H,0,0.1576346955,-1.0361350896,1.4769770292 H,0,0.5088792906,-2.4434699846,0.3922535983 H,0,1.9646736497,-1.0265798188,-1.0364878437 C,0,-1.5170684497,0.5443332581,-0.2595136126 C,0,-1.3795069095,-0.8305468112,-0.2659714733 H,0,-1.4035821541,1.1149497921,-1.1733760711 H,0,-2.1022013259,1.0411025709,0.5042347092 H,0,-1.8534832683,-1.4405174676,0.4927632076 H,0,-1.155681232,-1.3588739557,-1.1848598052 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1143 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.411 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.3798 calculate D2E/DX2 analytically ! ! R8 R(6,10) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(7,12) 2.1151 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.3818 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0828 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3625 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7574 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 87.4162 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9639 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 102.0581 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 99.9271 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.139 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7103 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3435 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 120.7141 calculate D2E/DX2 analytically ! ! A11 A(4,6,10) 118.3419 calculate D2E/DX2 analytically ! ! A12 A(7,6,10) 120.1377 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 121.7673 calculate D2E/DX2 analytically ! ! A14 A(6,7,9) 120.9642 calculate D2E/DX2 analytically ! ! A15 A(6,7,12) 99.9105 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 113.3671 calculate D2E/DX2 analytically ! ! A17 A(8,7,12) 87.3893 calculate D2E/DX2 analytically ! ! A18 A(9,7,12) 102.0646 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 109.8863 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 90.0899 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 89.6089 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 120.6455 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.9032 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 114.2022 calculate D2E/DX2 analytically ! ! A25 A(7,12,11) 109.8849 calculate D2E/DX2 analytically ! ! A26 A(7,12,15) 89.5936 calculate D2E/DX2 analytically ! ! A27 A(7,12,16) 90.061 calculate D2E/DX2 analytically ! ! A28 A(11,12,15) 120.9094 calculate D2E/DX2 analytically ! ! A29 A(11,12,16) 120.6504 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 114.2097 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -156.9783 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 33.4799 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.7332 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -170.2749 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) 109.8969 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) -59.6448 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -69.7132 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) 167.4249 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 53.2227 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 176.9418 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) 54.0799 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -60.1223 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) 52.0878 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) -70.7742 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) 175.0237 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -0.005 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,10) 169.7265 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -169.7306 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,10) 0.0009 calculate D2E/DX2 analytically ! ! D20 D(4,6,7,8) -33.46 calculate D2E/DX2 analytically ! ! D21 D(4,6,7,9) 170.2508 calculate D2E/DX2 analytically ! ! D22 D(4,6,7,12) 59.6242 calculate D2E/DX2 analytically ! ! D23 D(10,6,7,8) 156.9924 calculate D2E/DX2 analytically ! ! D24 D(10,6,7,9) 0.7031 calculate D2E/DX2 analytically ! ! D25 D(10,6,7,12) -109.9235 calculate D2E/DX2 analytically ! ! D26 D(6,7,12,11) -52.0663 calculate D2E/DX2 analytically ! ! D27 D(6,7,12,15) -175.0021 calculate D2E/DX2 analytically ! ! D28 D(6,7,12,16) 70.788 calculate D2E/DX2 analytically ! ! D29 D(8,7,12,11) 69.739 calculate D2E/DX2 analytically ! ! D30 D(8,7,12,15) -53.1968 calculate D2E/DX2 analytically ! ! D31 D(8,7,12,16) -167.4067 calculate D2E/DX2 analytically ! ! D32 D(9,7,12,11) -176.9168 calculate D2E/DX2 analytically ! ! D33 D(9,7,12,15) 60.1474 calculate D2E/DX2 analytically ! ! D34 D(9,7,12,16) -54.0624 calculate D2E/DX2 analytically ! ! D35 D(1,11,12,7) -0.0105 calculate D2E/DX2 analytically ! ! D36 D(1,11,12,15) 101.9806 calculate D2E/DX2 analytically ! ! D37 D(1,11,12,16) -102.4643 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,7) 102.4785 calculate D2E/DX2 analytically ! ! D39 D(13,11,12,15) -155.5304 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,16) 0.0248 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,7) -102.0189 calculate D2E/DX2 analytically ! ! D42 D(14,11,12,15) -0.0278 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,16) 155.5273 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233025 1.438566 0.520113 2 1 0 -0.049838 1.033634 1.486819 3 1 0 0.013815 2.492898 0.415815 4 6 0 1.184512 0.829539 -0.272121 5 1 0 1.720552 1.406794 -1.024999 6 6 0 1.325341 -0.574377 -0.278744 7 6 0 0.514654 -1.367673 0.506897 8 1 0 0.157635 -1.036135 1.476977 9 1 0 0.508879 -2.443470 0.392254 10 1 0 1.964674 -1.026580 -1.036488 11 6 0 -1.517068 0.544333 -0.259514 12 6 0 -1.379507 -0.830547 -0.265971 13 1 0 -1.403582 1.114950 -1.173376 14 1 0 -2.102201 1.041103 0.504235 15 1 0 -1.853483 -1.440517 0.492763 16 1 0 -1.155681 -1.358874 -1.184860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085589 0.000000 3 H 1.081919 1.811230 0.000000 4 C 1.379809 2.158505 2.147219 0.000000 5 H 2.145021 3.095604 2.483651 1.089673 0.000000 6 C 2.425545 2.755727 3.407447 1.410978 2.153631 7 C 2.820366 2.654275 3.893989 2.425555 3.390952 8 H 2.654321 2.080165 3.687930 2.755823 3.830208 9 H 3.893924 3.687884 4.961187 3.407413 4.278000 10 H 3.390952 3.830120 4.278056 2.153622 2.445615 11 C 2.114308 2.332779 2.568381 2.716622 3.436858 12 C 2.892587 2.883654 3.667624 3.054524 3.897715 13 H 2.377207 2.985946 2.536392 2.755349 3.141242 14 H 2.368863 2.275461 2.567694 3.383780 4.133489 15 H 3.555754 3.219116 4.354823 3.868801 4.815030 16 H 3.558245 3.752979 4.331978 3.331478 3.993393 6 7 8 9 10 6 C 0.000000 7 C 1.379769 0.000000 8 H 2.158545 1.085558 0.000000 9 H 2.147174 1.081904 1.811240 0.000000 10 H 1.089683 2.144979 3.095640 2.483590 0.000000 11 C 3.054697 2.893277 2.884079 3.668274 3.897946 12 C 2.716982 2.115107 2.333011 2.569199 3.437393 13 H 3.331849 3.558983 3.753523 4.332558 3.993749 14 H 3.869222 3.556703 3.219938 4.355747 4.815455 15 H 3.383836 2.369300 2.275258 2.568418 4.133797 16 H 2.755350 2.377423 2.985688 2.536611 3.141504 11 12 13 14 15 11 C 0.000000 12 C 1.381760 0.000000 13 H 1.083341 2.146839 0.000000 14 H 1.082807 2.149087 1.818763 0.000000 15 H 2.149123 1.082772 3.083641 2.494079 0.000000 16 H 2.146873 1.083320 2.486240 3.083639 1.818794 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 0.376390 1.410806 0.509862 2 1 0 0.061934 1.039903 1.480456 3 1 0 0.260345 2.480997 0.401366 4 6 0 1.258563 0.708182 -0.285099 5 1 0 1.843236 1.226879 -1.044374 6 6 0 1.261760 -0.702793 -0.285177 7 6 0 0.382910 -1.409553 0.509728 8 1 0 0.066498 -1.040257 1.480264 9 1 0 0.271472 -2.480177 0.400818 10 1 0 1.848802 -1.218730 -1.044519 11 6 0 -1.457806 0.687950 -0.254011 12 6 0 -1.455028 -0.693807 -0.254057 13 1 0 -1.295400 1.240514 -1.171576 14 1 0 -1.986521 1.242981 0.510758 15 1 0 -1.981085 -1.251092 0.510857 16 1 0 -1.290017 -1.245720 -1.171525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992866 3.8663905 2.4558962 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.711273310496 2.666036187399 0.963500354279 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.117038466712 1.965131705311 2.797656529536 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 0.491979913592 4.688405312441 0.758471100112 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.378340106900 1.338269247850 -0.538758395039 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.483210921767 2.318465134322 -1.973580489736 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.384381751154 -1.328086100549 -0.538906561991 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 C7 Shell 7 SP 6 bf 16 - 19 0.723594483942 -2.663669485771 0.963246160726 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.125663545610 -1.965800133927 2.797293262770 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 21 - 21 0.513008379662 -4.686855810511 0.757436217179 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 3.493729867042 -2.303065737807 -1.973854228932 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.754853504288 1.300036642871 -0.480012002550 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 C12 Shell 12 SP 6 bf 27 - 30 -2.749604772300 -1.311105643819 -0.480099020993 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -2.447951931869 2.344231985966 -2.213957072785 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -3.753979992797 2.348893909416 0.965192928654 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 -3.743707672409 -2.364221241466 0.965379964013 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -2.437779752730 -2.354070211627 -2.213861417401 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 144.0491904980 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:\2017-2018 labs\computational\excercise 1\yz20215_E1_TS_min and MO.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) = 0.112860221800 A.U. after 2 cycles NFock= 1 Conv=0.25D-08 -V/T= 1.0054 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=3.53D-01 Max=3.91D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.53D-07 Max=1.96D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.93D-08 Max=6.69D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.44D-08 Max=1.69D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=1.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 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 -- -1.05769 -0.95267 -0.92621 -0.80599 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46104 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18496 0.19364 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23826 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05769 -0.95267 -0.92621 -0.80599 -0.75184 1 1 C 1S 0.34940 -0.08881 0.47063 0.36867 -0.04146 2 1PX 0.04168 -0.11791 0.05608 -0.05865 -0.16484 3 1PY -0.09837 0.03955 0.01126 0.08478 0.02273 4 1PZ -0.05787 0.03541 -0.05759 0.12106 0.05061 5 2 H 1S 0.16155 -0.00757 0.17522 0.23630 0.03382 6 3 H 1S 0.12146 -0.01604 0.22682 0.21651 0.00732 7 4 C 1S 0.42083 -0.30377 0.28803 -0.26962 -0.18314 8 1PX -0.08904 -0.01610 -0.08355 -0.15031 -0.01568 9 1PY -0.06875 0.06961 0.20442 0.20356 -0.12121 10 1PZ 0.05899 -0.01154 0.06471 0.17743 -0.00880 11 5 H 1S 0.13874 -0.12351 0.13528 -0.18305 -0.11903 12 6 C 1S 0.42080 -0.30425 -0.28761 -0.26951 0.18325 13 1PX -0.08932 -0.01563 0.08266 -0.14939 0.01634 14 1PY 0.06837 -0.06934 0.20491 -0.20433 -0.12110 15 1PZ 0.05899 -0.01166 -0.06468 0.17742 0.00863 16 7 C 1S 0.34928 -0.08967 -0.47052 0.36874 0.04131 17 1PX 0.04125 -0.11774 -0.05593 -0.05824 0.16470 18 1PY 0.09857 -0.04009 0.01102 -0.08505 0.02341 19 1PZ -0.05785 0.03554 0.05756 0.12100 -0.05075 20 8 H 1S 0.16150 -0.00788 -0.17524 0.23631 -0.03403 21 9 H 1S 0.12141 -0.01646 -0.22680 0.21653 -0.00735 22 10 H 1S 0.13873 -0.12373 -0.13510 -0.18300 0.11917 23 11 C 1S 0.27703 0.50630 0.11890 -0.12793 0.40900 24 1PX 0.04608 -0.04453 0.03272 0.05722 -0.03757 25 1PY -0.06273 -0.14403 0.08540 0.08334 0.27835 26 1PZ 0.01257 -0.00509 0.01096 0.06223 -0.00321 27 12 C 1S 0.27696 0.50609 -0.11986 -0.12815 -0.40900 28 1PX 0.04580 -0.04513 -0.03293 0.05753 0.03632 29 1PY 0.06296 0.14400 0.08496 -0.08296 0.27852 30 1PZ 0.01256 -0.00509 -0.01091 0.06219 0.00316 31 13 H 1S 0.11892 0.19672 0.08189 -0.05939 0.27195 32 14 H 1S 0.11320 0.21076 0.07915 -0.01897 0.28971 33 15 H 1S 0.11317 0.21061 -0.07955 -0.01910 -0.28973 34 16 H 1S 0.11889 0.19656 -0.08228 -0.05949 -0.27195 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51235 1 1 C 1S -0.23979 0.06018 -0.00929 -0.00422 0.02887 2 1PX 0.15011 0.01467 -0.08335 -0.24097 -0.00967 3 1PY -0.11877 0.34631 0.09851 0.04768 0.04819 4 1PZ -0.25311 -0.15526 0.15882 0.30683 0.14809 5 2 H 1S -0.24394 -0.14801 0.10459 0.23681 0.10562 6 3 H 1S -0.18740 0.26318 0.05770 0.03536 0.03333 7 4 C 1S 0.28061 0.00135 0.02511 -0.01995 -0.01966 8 1PX 0.07003 0.12948 0.20775 0.18710 0.13990 9 1PY 0.16687 0.29751 -0.03756 -0.28570 0.05563 10 1PZ -0.11745 -0.23166 -0.13241 -0.16015 -0.07054 11 5 H 1S 0.25965 0.24390 0.13835 0.04715 0.10203 12 6 C 1S -0.28059 0.00142 0.02501 -0.01987 -0.01987 13 1PX -0.07079 0.13084 0.20750 0.18579 0.14060 14 1PY 0.16644 -0.29693 0.03858 0.28653 -0.05501 15 1PZ 0.11738 -0.23176 -0.13234 -0.16011 -0.07119 16 7 C 1S 0.23983 0.06008 -0.00919 -0.00423 0.02870 17 1PX -0.14963 0.01623 -0.08293 -0.24076 -0.00972 18 1PY -0.11960 -0.34614 -0.09892 -0.04863 -0.04989 19 1PZ 0.25299 -0.15543 0.15884 0.30689 0.14762 20 8 H 1S 0.24389 -0.14808 0.10467 0.23691 0.10494 21 9 H 1S 0.18750 0.26309 0.05774 0.03520 0.03447 22 10 H 1S -0.25957 0.24398 0.13823 0.04720 0.10243 23 11 C 1S 0.14378 0.01024 -0.00303 -0.02075 0.02211 24 1PX -0.03202 -0.00575 -0.20029 0.10943 0.11679 25 1PY 0.09356 0.09568 0.04427 0.19096 -0.56116 26 1PZ -0.04986 -0.13623 0.42616 -0.22203 -0.02979 27 12 C 1S -0.14376 0.01042 -0.00305 -0.02075 0.02203 28 1PX 0.03161 -0.00539 -0.20008 0.11025 0.11446 29 1PY 0.09372 -0.09580 -0.04510 -0.19050 0.56165 30 1PZ 0.04959 -0.13626 0.42618 -0.22211 -0.02999 31 13 H 1S 0.12480 0.11906 -0.24206 0.19871 -0.17014 32 14 H 1S 0.07757 -0.02121 0.28217 -0.07457 -0.25512 33 15 H 1S -0.07767 -0.02111 0.28216 -0.07462 -0.25526 34 16 H 1S -0.12465 0.11919 -0.24209 0.19877 -0.17002 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46104 -0.44024 -0.42925 1 1 C 1S -0.05072 -0.00721 0.05267 0.00574 0.01052 2 1PX -0.08847 0.31278 0.11487 0.07348 0.10590 3 1PY 0.48455 -0.04564 0.01150 0.33017 0.05712 4 1PZ -0.11728 0.22734 -0.29381 -0.03749 -0.23688 5 2 H 1S -0.18655 0.09199 -0.20004 -0.15864 -0.18459 6 3 H 1S 0.34734 -0.08506 0.05344 0.26978 0.06251 7 4 C 1S -0.06367 0.02341 -0.06551 0.04694 -0.02029 8 1PX 0.14302 0.28518 -0.24998 0.04313 -0.14722 9 1PY 0.00459 0.18540 -0.02526 -0.38703 0.00513 10 1PZ -0.20138 0.27557 0.20766 0.19843 0.13768 11 5 H 1S 0.12714 0.05530 -0.27232 -0.22260 -0.16195 12 6 C 1S 0.06363 0.02289 0.06565 0.04696 0.02030 13 1PX -0.14248 0.28429 0.25213 0.04147 0.14718 14 1PY 0.00352 -0.18394 -0.02558 0.38720 0.00561 15 1PZ 0.20137 0.27682 -0.20579 0.19827 -0.13766 16 7 C 1S 0.05081 -0.00682 -0.05270 0.00574 -0.01052 17 1PX 0.08652 0.31315 -0.11271 0.07470 -0.10609 18 1PY 0.48483 0.04673 0.01137 -0.32973 0.05671 19 1PZ 0.11790 0.22506 0.29544 -0.03747 0.23687 20 8 H 1S 0.18686 0.09038 0.20077 -0.15851 0.18458 21 9 H 1S -0.34731 -0.08455 -0.05415 0.26969 -0.06263 22 10 H 1S -0.12680 0.05345 0.27282 -0.22243 0.16202 23 11 C 1S -0.02232 0.01005 0.00113 0.00356 0.00033 24 1PX 0.00040 -0.30391 0.11818 -0.16803 -0.15850 25 1PY -0.00449 0.03354 0.00219 -0.10899 0.00063 26 1PZ -0.04553 -0.18864 -0.27058 -0.04919 0.37573 27 12 C 1S 0.02241 0.01008 -0.00106 0.00362 -0.00033 28 1PX -0.00014 -0.30277 -0.12021 -0.16842 0.15843 29 1PY -0.00257 -0.03478 0.00148 0.10829 0.00132 30 1PZ 0.04539 -0.19043 0.26932 -0.04913 -0.37568 31 13 H 1S 0.02418 0.09105 0.20018 -0.03134 -0.27941 32 14 H 1S -0.03538 0.02579 -0.20544 -0.00885 0.28234 33 15 H 1S 0.03455 0.02427 0.20561 -0.00886 -0.28230 34 16 H 1S -0.02475 0.09231 -0.19958 -0.03137 0.27935 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S 0.05659 -0.04574 -0.08129 -0.01848 -0.04931 2 1PX -0.46666 0.04535 0.47950 -0.02871 0.34797 3 1PY -0.16013 0.04180 0.14566 0.00683 0.09899 4 1PZ -0.26520 -0.03668 0.28362 -0.02057 0.17997 5 2 H 1S 0.00443 -0.09715 0.01223 -0.07271 0.01732 6 3 H 1S -0.04111 0.00955 0.00712 -0.00189 -0.02127 7 4 C 1S 0.00060 0.00639 -0.00430 0.01680 -0.05373 8 1PX -0.19887 0.34636 -0.22974 0.34300 -0.30380 9 1PY -0.03528 0.02345 -0.04791 0.00994 -0.00365 10 1PZ -0.24736 0.30210 -0.20973 0.29179 -0.29852 11 5 H 1S 0.05353 -0.00781 -0.03349 -0.01112 0.00104 12 6 C 1S -0.00030 0.00638 -0.00424 -0.01681 0.05370 13 1PX 0.21430 0.33723 -0.22810 -0.34441 0.30376 14 1PY -0.03526 -0.02036 0.04682 0.00869 -0.00227 15 1PZ 0.26060 0.29081 -0.20816 -0.29303 0.29841 16 7 C 1S -0.05846 -0.04315 -0.08130 0.01797 0.04916 17 1PX 0.46916 0.02493 0.48018 0.03170 -0.34801 18 1PY -0.15990 -0.03463 -0.14371 0.00606 0.09739 19 1PZ 0.26345 -0.04833 0.28361 0.02239 -0.17978 20 8 H 1S -0.00877 -0.09681 0.01178 0.07274 -0.01732 21 9 H 1S 0.04151 0.00781 0.00707 0.00185 0.02128 22 10 H 1S -0.05388 -0.00546 -0.03356 0.01090 -0.00108 23 11 C 1S -0.02390 0.07570 0.04515 0.07030 0.05853 24 1PX 0.22844 0.47214 0.21239 0.48764 0.34848 25 1PY -0.02001 0.10142 0.04237 0.07143 0.05705 26 1PZ 0.11295 0.18332 0.09020 0.19725 0.14652 27 12 C 1S 0.02722 0.07446 0.04556 -0.06988 -0.05838 28 1PX -0.20744 0.48232 0.21588 -0.48672 -0.34845 29 1PY -0.02538 -0.09843 -0.04191 0.06910 0.05553 30 1PZ -0.10485 0.18813 0.09153 -0.19671 -0.14639 31 13 H 1S -0.07513 0.02514 0.04285 -0.03115 -0.00192 32 14 H 1S -0.05200 0.01123 0.04873 -0.04292 0.00084 33 15 H 1S 0.05239 0.00893 0.04840 0.04315 -0.00080 34 16 H 1S 0.07614 0.02185 0.04263 0.03136 0.00195 21 22 23 24 25 V V V V V Eigenvalues -- 0.18496 0.19364 0.20970 0.21010 0.21629 1 1 C 1S -0.03970 -0.14407 0.02927 -0.01865 0.14548 2 1PX -0.13067 -0.22042 0.00110 -0.00930 0.11018 3 1PY 0.22580 0.08861 0.00196 0.04001 -0.40374 4 1PZ 0.02725 0.31204 0.00548 -0.01832 0.08004 5 2 H 1S 0.07518 -0.20597 -0.01953 0.03867 -0.28632 6 3 H 1S -0.24695 0.04572 -0.02666 -0.02833 0.29813 7 4 C 1S -0.14316 0.07228 0.00617 0.02413 -0.24188 8 1PX -0.05864 -0.29679 -0.00652 -0.00122 0.07264 9 1PY 0.56907 0.06143 -0.03704 0.01719 -0.15041 10 1PZ 0.04749 0.29527 -0.00635 0.00457 -0.06973 11 5 H 1S -0.11082 0.31075 0.01455 -0.02077 0.16597 12 6 C 1S 0.14326 0.07202 -0.00614 0.02414 -0.24204 13 1PX 0.05584 -0.29639 0.00663 -0.00115 0.07204 14 1PY 0.56928 -0.06312 -0.03701 -0.01733 0.15099 15 1PZ -0.04725 0.29526 0.00638 0.00461 -0.06977 16 7 C 1S 0.03961 -0.14399 -0.02922 -0.01878 0.14561 17 1PX 0.12951 -0.21998 -0.00113 -0.00912 0.10851 18 1PY 0.22623 -0.08983 0.00186 -0.04002 0.40415 19 1PZ -0.02701 0.31183 -0.00542 -0.01831 0.07985 20 8 H 1S -0.07526 -0.20579 0.01950 0.03870 -0.28612 21 9 H 1S 0.24689 0.04547 0.02653 -0.02817 0.29799 22 10 H 1S 0.11097 0.31073 -0.01452 -0.02083 0.16610 23 11 C 1S -0.01088 0.00308 -0.20507 -0.02538 0.01615 24 1PX -0.00026 0.01144 -0.06978 0.17213 0.00046 25 1PY 0.02361 0.00185 0.62744 -0.01962 0.01641 26 1PZ -0.00047 -0.00453 -0.02521 -0.39950 -0.04780 27 12 C 1S 0.01090 0.00308 0.20530 -0.02445 0.01632 28 1PX 0.00016 0.01142 0.06643 0.17216 0.00054 29 1PY 0.02360 -0.00185 0.62755 0.02300 -0.01603 30 1PZ 0.00050 -0.00454 0.02692 -0.39912 -0.04772 31 13 H 1S -0.00328 -0.00744 -0.16596 -0.36618 -0.06347 32 14 H 1S -0.00910 0.00539 -0.16637 0.41218 0.02799 33 15 H 1S 0.00904 0.00538 0.16449 0.41261 0.02801 34 16 H 1S 0.00329 -0.00748 0.16740 -0.36530 -0.06337 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23826 1 1 C 1S -0.21332 -0.16734 0.39963 0.00811 -0.18639 2 1PX -0.23201 0.01900 -0.04622 0.01077 0.05150 3 1PY 0.03791 0.11564 0.14296 0.01534 -0.36979 4 1PZ 0.34148 -0.15107 0.14485 0.01117 0.00810 5 2 H 1S -0.20159 0.31424 -0.32101 0.00318 0.02417 6 3 H 1S 0.14870 -0.00083 -0.38478 0.00006 0.43423 7 4 C 1S 0.35206 0.34042 -0.00578 0.07383 -0.15120 8 1PX -0.24872 0.13143 0.05840 0.04247 0.07813 9 1PY 0.03065 -0.05506 -0.03312 0.00485 0.28514 10 1PZ 0.17397 -0.15554 -0.08063 -0.07040 -0.10189 11 5 H 1S -0.04811 -0.39965 -0.05217 -0.11427 -0.11082 12 6 C 1S -0.35181 -0.34060 -0.00646 -0.07389 0.15224 13 1PX 0.24870 -0.13131 0.05811 -0.04256 -0.07913 14 1PY 0.03163 -0.05555 0.03303 0.00469 0.28396 15 1PZ -0.17415 0.15572 -0.08039 0.07046 0.10144 16 7 C 1S 0.21324 0.16689 0.39956 -0.00834 0.18647 17 1PX 0.23181 -0.01943 -0.04565 -0.01072 -0.05038 18 1PY 0.03890 0.11563 -0.14268 0.01533 -0.36981 19 1PZ -0.34160 0.15074 0.14484 -0.01127 -0.00737 20 8 H 1S 0.20182 -0.31373 -0.32121 -0.00295 -0.02496 21 9 H 1S -0.14880 0.00120 -0.38432 0.00014 -0.43408 22 10 H 1S 0.04765 0.39998 -0.05162 0.11438 0.10939 23 11 C 1S -0.00718 -0.08911 0.09920 0.47089 -0.02670 24 1PX 0.01918 0.03852 -0.02267 -0.13193 -0.00506 25 1PY 0.00781 0.02386 0.06774 -0.03119 0.04033 26 1PZ 0.00275 -0.01451 -0.01960 0.06224 0.02910 27 12 C 1S 0.00715 0.08902 0.09912 -0.47062 0.02695 28 1PX -0.01918 -0.03857 -0.02229 0.13193 0.00487 29 1PY 0.00775 0.02376 -0.06802 -0.03084 0.04016 30 1PZ -0.00275 0.01459 -0.01954 -0.06245 -0.02915 31 13 H 1S 0.00438 0.03605 -0.10346 -0.25322 0.01875 32 14 H 1S 0.00309 0.07177 -0.07817 -0.40781 -0.02330 33 15 H 1S -0.00307 -0.07172 -0.07819 0.40765 0.02308 34 16 H 1S -0.00435 -0.03591 -0.10348 0.25282 -0.01902 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24445 0.24461 0.24927 1 1 C 1S 0.09210 -0.00091 0.10191 0.31152 2 1PX 0.12631 -0.00482 -0.04611 -0.02318 3 1PY 0.14291 0.02432 -0.01144 -0.08963 4 1PZ -0.22857 -0.01028 0.05692 0.17353 5 2 H 1S 0.17189 0.01562 -0.12849 -0.38419 6 3 H 1S -0.19842 -0.02450 -0.06172 -0.10416 7 4 C 1S -0.29850 0.01272 0.01751 0.06280 8 1PX -0.06744 -0.01014 0.03865 0.19773 9 1PY -0.24315 -0.02370 0.01507 0.05251 10 1PZ 0.12818 0.01389 -0.02885 -0.26130 11 5 H 1S 0.39638 0.01076 -0.05147 -0.28374 12 6 C 1S -0.29794 -0.01266 0.01743 -0.06278 13 1PX -0.06862 0.01044 0.03833 -0.19804 14 1PY 0.24380 -0.02371 -0.01469 0.05156 15 1PZ 0.12835 -0.01405 -0.02836 0.26137 16 7 C 1S 0.09271 0.00144 0.10150 -0.31184 17 1PX 0.12690 0.00449 -0.04617 0.02374 18 1PY -0.14355 0.02442 0.01101 -0.08954 19 1PZ -0.22887 0.01054 0.05669 -0.17368 20 8 H 1S 0.17209 -0.01628 -0.12798 0.38457 21 9 H 1S -0.19991 0.02422 -0.06170 0.10433 22 10 H 1S 0.39649 -0.01100 -0.05090 0.28376 23 11 C 1S -0.04495 -0.10855 -0.35882 -0.06458 24 1PX 0.00382 -0.16381 0.05324 -0.01036 25 1PY -0.03303 0.00428 -0.27278 -0.01606 26 1PZ 0.00747 0.45118 0.04636 -0.00118 27 12 C 1S -0.04489 0.10668 -0.35966 0.06497 28 1PX 0.00367 0.16418 0.05126 0.01037 29 1PY 0.03315 0.00639 0.27314 -0.01632 30 1PZ 0.00738 -0.45116 0.04859 0.00113 31 13 H 1S 0.04546 0.42717 0.37304 0.05647 32 14 H 1S 0.04068 -0.27009 0.33198 0.05577 33 15 H 1S 0.04073 0.27205 0.33094 -0.05616 34 16 H 1S 0.04542 -0.42546 0.37546 -0.05687 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX -0.03125 0.98510 3 1PY 0.03041 0.00269 1.08814 4 1PZ 0.03544 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0.01343 -0.00276 -0.00711 0.00747 -0.01580 17 1PX -0.01326 -0.00239 0.00217 0.02562 -0.02081 18 1PY 0.00994 -0.01311 -0.01879 0.01553 -0.00117 19 1PZ -0.00218 -0.00891 -0.01478 -0.00073 -0.01489 20 8 H 1S 0.00060 -0.01653 -0.03885 0.01699 -0.03437 21 9 H 1S 0.00219 0.04892 0.00325 -0.06703 0.00972 22 10 H 1S -0.01274 -0.01954 -0.00771 0.01992 -0.01000 23 11 C 1S -0.00498 -0.00181 0.02101 0.00434 0.02367 24 1PX -0.00255 -0.00221 -0.00776 0.00045 -0.01328 25 1PY 0.00106 -0.00068 0.02386 0.00604 0.02093 26 1PZ -0.00025 0.00572 0.00272 0.00785 0.00326 27 12 C 1S 0.00904 -0.00624 0.03931 0.00588 0.02946 28 1PX -0.00550 -0.01329 0.21637 0.02373 0.17265 29 1PY 0.01367 0.00009 -0.02885 -0.00580 -0.02425 30 1PZ -0.00216 -0.00547 0.08631 0.01129 0.06741 31 13 H 1S 0.00618 0.00072 0.02824 0.00436 0.02078 32 14 H 1S 0.00681 0.00803 0.03163 0.00803 0.03355 33 15 H 1S -0.00197 0.00203 -0.00864 -0.00214 -0.00718 34 16 H 1S -0.00233 0.00161 -0.00247 0.00098 -0.00103 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S -0.01953 1.10054 13 1PX -0.00763 0.05284 1.00966 14 1PY -0.01995 -0.02888 -0.02689 0.99297 15 1PZ -0.01002 -0.03462 -0.00530 0.02303 1.05067 16 7 C 1S 0.03983 0.29853 -0.36346 -0.23969 0.25187 17 1PX 0.05906 0.33340 0.19809 -0.30606 0.62727 18 1PY 0.02682 0.25685 -0.34355 -0.06801 0.12919 19 1PZ -0.02002 -0.27037 0.51618 0.18196 0.07667 20 8 H 1S 0.00759 0.00167 0.02991 0.00613 0.00066 21 9 H 1S -0.01274 -0.01343 0.01602 0.00256 -0.00268 22 10 H 1S -0.01511 0.56718 0.42619 -0.37909 -0.56428 23 11 C 1S 0.00421 -0.00624 0.03936 -0.00571 0.02948 24 1PX 0.02529 -0.01329 0.21609 -0.02271 0.17232 25 1PY 0.00147 -0.00015 0.02978 -0.00576 0.02497 26 1PZ 0.00860 -0.00548 0.08626 -0.01090 0.06732 27 12 C 1S 0.00346 -0.00181 0.02102 -0.00424 0.02366 28 1PX 0.00329 -0.00221 -0.00765 -0.00053 -0.01316 29 1PY -0.00006 0.00068 -0.02391 0.00593 -0.02097 30 1PZ 0.00160 0.00571 0.00274 -0.00784 0.00325 31 13 H 1S 0.00670 0.00161 -0.00247 -0.00099 -0.00103 32 14 H 1S 0.00015 0.00203 -0.00866 0.00210 -0.00719 33 15 H 1S 0.00247 0.00801 0.03163 -0.00787 0.03349 34 16 H 1S 0.00308 0.00072 0.02821 -0.00423 0.02074 16 17 18 19 20 16 7 C 1S 1.12398 17 1PX -0.03111 0.98523 18 1PY -0.03056 -0.00316 1.08811 19 1PZ 0.03544 -0.02446 0.04788 1.07119 20 8 H 1S 0.55216 -0.24746 0.30595 0.70773 0.85080 21 9 H 1S 0.55289 -0.07108 -0.80686 -0.10568 -0.00634 22 10 H 1S -0.01269 -0.01419 -0.00705 0.02010 0.07759 23 11 C 1S -0.00427 -0.00869 -0.00410 -0.01255 -0.00851 24 1PX -0.03243 0.00875 -0.00740 -0.01810 -0.05377 25 1PY -0.00099 -0.02250 0.01011 -0.01459 -0.00745 26 1PZ -0.01397 0.00304 -0.00281 -0.00978 -0.01922 27 12 C 1S 0.01368 -0.10899 0.04798 -0.06663 0.00531 28 1PX 0.13449 -0.40033 0.14826 -0.22208 0.02224 29 1PY -0.01912 0.08494 -0.01684 0.04942 0.00139 30 1PZ 0.04800 -0.17392 0.05759 -0.09428 0.01235 31 13 H 1S 0.00881 -0.03344 0.01334 -0.01842 0.00253 32 14 H 1S 0.00897 -0.03446 0.01411 -0.02081 0.00585 33 15 H 1S -0.00043 -0.02492 0.00035 -0.01253 0.00611 34 16 H 1S 0.00667 -0.01390 0.00268 -0.01080 0.00105 21 22 23 24 25 21 9 H 1S 0.86533 22 10 H 1S -0.01991 0.86250 23 11 C 1S 0.00902 0.00346 1.11900 24 1PX -0.00539 0.00328 -0.01124 1.02288 25 1PY -0.01366 0.00007 0.05835 -0.00967 1.02271 26 1PZ -0.00214 0.00160 -0.00607 -0.03901 -0.00824 27 12 C 1S -0.00498 0.00420 0.30557 0.07487 -0.49419 28 1PX -0.00257 0.02530 0.07301 0.66166 0.05446 29 1PY -0.00106 -0.00137 0.49447 -0.04908 -0.64640 30 1PZ -0.00025 0.00860 0.03031 0.22462 0.02052 31 13 H 1S -0.00233 0.00308 0.55443 0.14343 0.39679 32 14 H 1S -0.00197 0.00247 0.55472 -0.38472 0.39780 33 15 H 1S 0.00681 0.00015 -0.00971 -0.01901 0.01498 34 16 H 1S 0.00619 0.00670 -0.00745 -0.01683 0.01200 26 27 28 29 30 26 1PZ 1.11571 27 12 C 1S 0.03023 1.11901 28 1PX 0.22471 -0.01103 1.02283 29 1PY -0.01962 -0.05840 0.00965 1.02279 30 1PZ 0.19348 -0.00609 -0.03902 0.00807 1.11572 31 13 H 1S -0.69517 -0.00744 -0.01683 -0.01205 0.00264 32 14 H 1S 0.59514 -0.00971 -0.01901 -0.01504 -0.01897 33 15 H 1S -0.01895 0.55476 -0.38285 -0.39944 0.59523 34 16 H 1S 0.00266 0.55446 0.14525 -0.39621 -0.69510 31 32 33 34 31 13 H 1S 0.85615 32 14 H 1S -0.01059 0.86254 33 15 H 1S 0.07692 -0.02605 0.86255 34 16 H 1S -0.02617 0.07692 -0.01059 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98510 3 1PY 0.00000 0.00000 1.08814 4 1PZ 0.00000 0.00000 0.00000 1.07113 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85081 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86535 7 4 C 1S 0.00000 1.10055 8 1PX 0.00000 0.00000 1.00947 9 1PY 0.00000 0.00000 0.00000 0.99324 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05074 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S 0.00000 1.10054 13 1PX 0.00000 0.00000 1.00966 14 1PY 0.00000 0.00000 0.00000 0.99297 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05067 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12398 17 1PX 0.00000 0.98523 18 1PY 0.00000 0.00000 1.08811 19 1PZ 0.00000 0.00000 0.00000 1.07119 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86533 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02288 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02271 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11571 27 12 C 1S 0.00000 1.11901 28 1PX 0.00000 0.00000 1.02283 29 1PY 0.00000 0.00000 0.00000 1.02279 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11572 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 0.85615 32 14 H 1S 0.00000 0.86254 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98510 3 1PY 1.08814 4 1PZ 1.07113 5 2 H 1S 0.85081 6 3 H 1S 0.86535 7 4 C 1S 1.10055 8 1PX 1.00947 9 1PY 0.99324 10 1PZ 1.05074 11 5 H 1S 0.86249 12 6 C 1S 1.10054 13 1PX 1.00966 14 1PY 0.99297 15 1PZ 1.05067 16 7 C 1S 1.12398 17 1PX 0.98523 18 1PY 1.08811 19 1PZ 1.07119 20 8 H 1S 0.85080 21 9 H 1S 0.86533 22 10 H 1S 0.86250 23 11 C 1S 1.11900 24 1PX 1.02288 25 1PY 1.02271 26 1PZ 1.11571 27 12 C 1S 1.11901 28 1PX 1.02283 29 1PY 1.02279 30 1PZ 1.11572 31 13 H 1S 0.85615 32 14 H 1S 0.86254 33 15 H 1S 0.86255 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268349 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850809 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865348 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153991 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862487 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153837 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268514 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850795 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865334 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862499 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280302 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280357 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.856149 0.000000 0.000000 0.000000 14 H 0.000000 0.862544 0.000000 0.000000 15 H 0.000000 0.000000 0.862546 0.000000 16 H 0.000000 0.000000 0.000000 0.856140 Mulliken charges: 1 1 C -0.268349 2 H 0.149191 3 H 0.134652 4 C -0.153991 5 H 0.137513 6 C -0.153837 7 C -0.268514 8 H 0.149205 9 H 0.134666 10 H 0.137501 11 C -0.280302 12 C -0.280357 13 H 0.143851 14 H 0.137456 15 H 0.137454 16 H 0.143860 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015494 4 C -0.016478 6 C -0.016336 7 C 0.015358 11 C 0.001005 12 C 0.000957 APT charges: 1 1 C -0.219530 2 H 0.122190 3 H 0.154937 4 C -0.194625 5 H 0.154299 6 C -0.194136 7 C -0.219890 8 H 0.122236 9 H 0.154916 10 H 0.154238 11 C -0.303750 12 C -0.303760 13 H 0.135698 14 H 0.150708 15 H 0.150693 16 H 0.135700 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057597 4 C -0.040326 6 C -0.039898 7 C 0.057261 11 C -0.017343 12 C -0.017367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= -0.0006 Z= 0.1477 Tot= 0.5519 N-N= 1.440491904980D+02 E-N=-2.461480978437D+02 KE=-2.102716317237D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057693 -1.075233 2 O -0.952672 -0.971436 3 O -0.926207 -0.941251 4 O -0.805986 -0.818343 5 O -0.751843 -0.777567 6 O -0.656494 -0.680198 7 O -0.619274 -0.613099 8 O -0.588261 -0.586488 9 O -0.530477 -0.499587 10 O -0.512348 -0.489806 11 O -0.501738 -0.505142 12 O -0.462294 -0.453822 13 O -0.461035 -0.480586 14 O -0.440244 -0.447736 15 O -0.429247 -0.457697 16 O -0.327547 -0.360857 17 O -0.325340 -0.354734 18 V 0.017314 -0.260071 19 V 0.030673 -0.254554 20 V 0.098262 -0.218324 21 V 0.184961 -0.168024 22 V 0.193643 -0.188143 23 V 0.209696 -0.151704 24 V 0.210097 -0.237064 25 V 0.216290 -0.211606 26 V 0.218224 -0.178891 27 V 0.224922 -0.243738 28 V 0.229008 -0.244543 29 V 0.234952 -0.245868 30 V 0.238257 -0.188972 31 V 0.239724 -0.207084 32 V 0.244455 -0.201745 33 V 0.244614 -0.228610 34 V 0.249274 -0.209646 Total kinetic energy from orbitals=-2.102716317237D+01 Exact polarizability: 62.758 -0.011 67.153 -6.711 -0.018 33.564 Approx polarizability: 52.476 -0.013 60.148 -7.640 -0.019 24.976 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 --- -948.7309 -4.3925 -1.6260 -0.9164 -0.0064 0.4564 Low frequencies --- 2.8340 145.0467 200.5109 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5139746 4.9025896 3.6303472 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 -- -948.7309 145.0467 200.5108 Red. masses -- 6.8332 2.0452 4.7279 Frc consts -- 3.6238 0.0254 0.1120 IR Inten -- 15.7364 0.5776 2.1971 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.09 -0.07 -0.05 0.05 0.24 0.15 0.10 2 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 0.03 0.10 0.01 3 1 0.10 0.06 0.07 -0.06 -0.04 0.14 0.26 0.14 0.10 4 6 -0.03 0.11 0.04 -0.01 0.02 0.05 0.12 0.08 0.06 5 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 0.04 0.12 6 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 -0.12 0.08 -0.06 7 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 -0.24 0.14 -0.10 8 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 -0.03 0.10 -0.01 9 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 -0.26 0.14 -0.10 10 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 0.04 -0.12 11 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 -0.01 -0.21 -0.09 12 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 0.02 -0.21 0.09 13 1 0.19 0.05 0.08 0.20 -0.21 -0.29 0.17 -0.30 -0.09 14 1 0.19 0.05 0.08 0.02 0.28 -0.37 0.09 -0.09 -0.12 15 1 0.19 -0.05 0.08 -0.02 0.28 0.37 -0.09 -0.09 0.12 16 1 0.19 -0.05 0.08 -0.20 -0.21 0.29 -0.17 -0.30 0.09 4 5 6 A A A Frequencies -- 272.3712 355.1258 406.8418 Red. masses -- 2.6567 2.7480 2.0296 Frc consts -- 0.1161 0.2042 0.1979 IR Inten -- 0.4122 0.6345 1.2541 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.16 0.02 0.22 -0.01 -0.05 -0.01 -0.06 2 1 0.13 -0.22 0.14 0.02 0.47 0.07 -0.28 0.02 -0.13 3 1 0.03 -0.06 0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 4 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 0.11 -0.03 0.12 5 1 -0.33 0.04 -0.21 -0.19 -0.11 -0.10 0.39 0.01 0.36 6 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 -0.11 -0.03 -0.12 7 6 0.03 0.07 0.16 0.02 -0.22 -0.01 0.05 -0.01 0.06 8 1 0.12 0.22 0.14 0.02 -0.47 0.07 0.29 0.02 0.13 9 1 0.03 0.06 0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 10 1 -0.33 -0.04 -0.21 -0.19 0.10 -0.10 -0.39 0.01 -0.36 11 6 0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 12 6 0.10 0.00 -0.07 0.11 0.00 0.00 0.11 0.03 0.02 13 1 0.20 0.00 -0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 14 1 0.03 0.01 -0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 15 1 0.03 -0.01 -0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 16 1 0.20 0.00 -0.06 0.09 0.01 -0.01 0.18 0.06 0.01 7 8 9 A A A Frequencies -- 467.4722 592.4235 662.0543 Red. masses -- 3.6335 2.3567 1.0869 Frc consts -- 0.4678 0.4873 0.2807 IR Inten -- 3.5587 3.2337 6.0007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.08 -0.03 0.09 0.07 -0.01 -0.01 0.01 2 1 -0.01 0.13 0.00 -0.10 0.48 0.17 0.02 -0.02 0.02 3 1 -0.09 0.02 -0.17 0.14 0.08 -0.30 -0.02 -0.01 0.02 4 6 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 0.02 5 1 0.25 0.07 0.22 -0.22 -0.05 0.08 -0.03 0.00 -0.01 6 6 -0.08 0.04 -0.07 0.12 -0.13 -0.13 0.00 0.00 0.02 7 6 0.09 0.02 0.08 0.03 0.09 -0.07 -0.01 0.01 0.01 8 1 0.01 0.13 0.00 0.10 0.48 -0.17 0.02 0.02 0.02 9 1 0.09 0.02 0.17 -0.14 0.08 0.30 -0.02 0.01 0.02 10 1 -0.25 0.07 -0.22 0.22 -0.04 -0.08 -0.03 0.00 -0.01 11 6 0.27 -0.07 0.11 0.01 0.00 0.00 0.02 0.00 -0.05 12 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 13 1 0.29 -0.05 0.11 0.04 -0.01 0.00 -0.47 0.07 -0.08 14 1 0.30 -0.06 0.14 0.00 0.00 -0.01 0.41 -0.07 0.29 15 1 -0.30 -0.06 -0.14 0.00 0.00 0.01 0.41 0.08 0.29 16 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 -0.47 -0.08 -0.08 10 11 12 A A A Frequencies -- 712.9826 796.7929 863.1637 Red. masses -- 1.1619 1.2233 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7651 0.0024 9.0549 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 2 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 0.02 -0.01 0.01 3 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 4 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 -0.01 0.00 0.00 5 1 -0.28 -0.03 -0.24 0.05 -0.01 0.06 0.03 0.00 0.03 6 6 0.05 0.01 0.03 0.07 -0.02 0.03 -0.01 0.00 0.00 7 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 8 1 0.29 -0.16 0.18 0.36 -0.14 0.20 0.02 0.01 0.01 9 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 10 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 0.03 0.00 0.03 11 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.03 12 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.03 13 1 0.01 -0.02 -0.02 0.03 0.02 0.03 -0.04 -0.42 -0.26 14 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 0.21 0.42 -0.16 15 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 0.22 -0.42 -0.16 16 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 -0.05 0.42 -0.26 13 14 15 A A A Frequencies -- 898.0286 924.2065 927.0482 Red. masses -- 1.2696 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9148 26.7760 0.8814 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 2 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.05 0.01 -0.02 3 1 0.32 0.02 -0.06 0.45 0.03 0.03 0.01 0.00 -0.02 4 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 5 1 0.20 0.06 0.19 -0.33 -0.02 -0.27 0.00 -0.02 -0.03 6 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 7 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 8 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 9 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 10 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 -0.02 0.03 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 12 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 13 1 -0.23 0.01 -0.07 -0.10 -0.02 -0.03 0.46 0.02 0.13 14 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 -0.45 -0.03 -0.25 15 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 16 1 -0.24 -0.01 -0.07 -0.09 0.02 -0.03 -0.46 0.02 -0.13 16 17 18 A A A Frequencies -- 954.7025 973.5374 1035.6268 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4532 2.0803 0.7627 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.03 0.02 0.02 0.02 -0.03 0.03 -0.02 2 1 0.31 -0.23 -0.01 0.20 0.00 0.07 0.39 0.02 0.12 3 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 0.19 0.08 0.27 4 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 0.01 -0.02 0.02 5 1 -0.10 -0.11 -0.17 0.48 0.04 0.42 0.03 -0.07 0.00 6 6 0.04 -0.02 0.03 0.10 -0.02 0.08 -0.01 -0.02 -0.02 7 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 0.03 0.03 0.02 8 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 -0.39 0.02 -0.12 9 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 -0.19 0.07 -0.27 10 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 -0.03 -0.07 0.00 11 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 12 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 13 1 -0.20 -0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 -0.10 14 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 -0.05 -0.16 15 1 -0.21 0.02 -0.10 0.00 0.02 0.01 0.28 -0.05 0.16 16 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 0.10 19 20 21 A A A Frequencies -- 1047.8574 1092.2800 1092.7089 Red. masses -- 1.4825 1.2205 1.3230 Frc consts -- 0.9590 0.8579 0.9307 IR Inten -- 10.1487 104.2624 9.1824 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 0.04 0.04 0.01 0.04 0.07 0.04 0.05 2 1 -0.15 0.31 0.10 -0.24 -0.02 -0.07 -0.40 -0.15 -0.17 3 1 0.39 -0.05 -0.28 -0.17 -0.03 -0.12 -0.38 -0.04 -0.13 4 6 0.01 0.06 -0.07 0.01 0.02 -0.02 -0.01 -0.01 -0.01 5 1 0.04 0.20 0.06 0.00 0.07 0.01 0.00 -0.06 -0.03 6 6 -0.01 0.06 0.07 0.00 -0.01 -0.03 0.01 -0.02 0.00 7 6 -0.01 -0.10 -0.04 0.07 -0.03 0.06 -0.04 0.03 -0.02 8 1 0.15 0.31 -0.10 -0.40 0.08 -0.14 0.22 -0.12 0.11 9 1 -0.39 -0.05 0.28 -0.33 0.04 -0.17 0.24 -0.02 0.05 10 1 -0.04 0.20 -0.06 0.00 -0.04 -0.01 0.00 -0.09 0.04 11 6 0.03 0.00 0.01 0.02 0.01 0.02 0.10 0.01 0.03 12 6 -0.03 0.00 -0.01 0.06 -0.01 0.03 -0.07 0.01 -0.01 13 1 -0.20 -0.04 -0.05 -0.27 -0.08 -0.09 -0.43 -0.03 -0.10 14 1 -0.13 -0.02 -0.08 -0.23 -0.05 -0.12 -0.34 -0.11 -0.17 15 1 0.13 -0.01 0.08 -0.36 0.09 -0.19 0.17 -0.07 0.09 16 1 0.20 -0.04 0.05 -0.44 0.08 -0.12 0.23 0.01 0.04 22 23 24 A A A Frequencies -- 1132.4164 1176.5324 1247.8627 Red. masses -- 1.4926 1.2987 1.1551 Frc consts -- 1.1277 1.0592 1.0597 IR Inten -- 0.3241 3.2359 0.8777 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 2 1 -0.07 -0.04 -0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 3 1 -0.03 0.00 -0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 4 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 5 1 -0.01 -0.01 -0.01 -0.20 0.60 0.13 -0.26 0.55 0.22 6 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 7 6 -0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 8 1 0.07 -0.04 0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 9 1 0.03 0.00 0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 10 1 0.01 -0.01 0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 -0.03 -0.44 -0.17 0.04 0.00 0.01 -0.01 0.01 0.01 14 1 0.14 0.46 -0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 15 1 -0.14 0.46 0.12 0.05 -0.01 0.03 0.04 0.00 0.03 16 1 0.03 -0.44 0.17 0.04 0.00 0.01 0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 1298.1173 1306.1283 1324.1626 Red. masses -- 1.1633 1.0427 1.1123 Frc consts -- 1.1550 1.0481 1.1491 IR Inten -- 4.1982 0.3244 23.8924 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 2 1 0.19 -0.42 -0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 3 1 0.16 -0.01 -0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 4 6 -0.04 -0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.19 0.29 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 6 6 -0.04 0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 7 6 0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 8 1 0.19 0.42 -0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 9 1 0.16 0.02 -0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 10 1 -0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 11 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 12 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 13 1 -0.02 0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 14 1 -0.03 0.00 -0.02 0.08 0.43 -0.23 -0.07 -0.39 0.28 15 1 -0.03 0.00 -0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.29 16 1 -0.02 -0.01 0.00 -0.11 -0.44 0.22 -0.15 -0.41 0.26 28 29 30 A A A Frequencies -- 1328.2495 1388.7814 1444.0793 Red. masses -- 1.1035 2.1718 3.9021 Frc consts -- 1.1471 2.4679 4.7943 IR Inten -- 9.6670 15.5154 1.3793 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.10 0.07 0.12 0.03 0.08 0.06 2 1 -0.15 0.44 0.09 0.01 -0.32 -0.01 -0.25 -0.08 -0.09 3 1 -0.26 -0.01 0.42 0.25 0.06 -0.41 -0.24 0.02 0.05 4 6 0.02 -0.03 -0.03 0.07 0.12 -0.07 0.05 -0.22 -0.04 5 1 -0.06 0.17 0.05 0.15 -0.18 -0.18 -0.09 0.03 -0.01 6 6 -0.02 -0.03 0.03 0.07 -0.12 -0.07 0.05 0.22 -0.04 7 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 0.03 -0.08 0.06 8 1 0.15 0.44 -0.09 0.01 0.32 -0.01 -0.25 0.08 -0.09 9 1 0.26 0.00 -0.42 0.25 -0.06 -0.41 -0.24 -0.02 0.05 10 1 0.05 0.17 -0.05 0.15 0.18 -0.18 -0.09 -0.03 -0.01 11 6 0.00 0.00 0.00 -0.02 0.04 -0.01 -0.07 0.26 -0.03 12 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.07 -0.26 -0.03 13 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 0.30 -0.05 -0.12 14 1 0.00 0.00 0.01 0.05 -0.02 0.08 0.14 -0.04 0.31 15 1 0.00 0.00 -0.01 0.05 0.02 0.08 0.14 0.04 0.31 16 1 0.00 -0.02 0.01 0.08 0.03 -0.02 0.30 0.06 -0.12 31 32 33 A A A Frequencies -- 1605.9979 1609.6447 2704.6827 Red. masses -- 8.9532 7.0471 1.0872 Frc consts -- 13.6056 10.7577 4.6858 IR Inten -- 1.6014 0.1679 0.7479 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.15 -0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 2 1 0.11 0.14 -0.02 0.09 0.16 -0.09 -0.05 -0.05 0.14 3 1 0.05 -0.10 -0.04 -0.02 -0.16 0.09 0.01 -0.09 0.00 4 6 -0.14 0.35 0.13 -0.25 0.21 0.23 0.00 0.00 0.00 5 1 0.01 0.02 0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 6 6 -0.14 -0.35 0.12 0.25 0.21 -0.24 0.00 0.00 0.00 7 6 0.12 0.14 -0.13 -0.20 -0.19 0.20 0.00 0.01 0.01 8 1 0.11 -0.13 -0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 9 1 0.05 0.09 -0.05 0.02 -0.16 -0.09 -0.01 -0.08 0.00 10 1 0.01 -0.03 0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 11 6 0.01 0.39 0.01 0.01 0.01 0.01 -0.02 0.00 0.05 12 6 0.01 -0.39 0.01 -0.01 0.01 -0.01 0.02 0.00 -0.05 13 1 0.08 0.00 -0.19 0.00 -0.02 -0.01 0.06 0.26 -0.39 14 1 -0.11 -0.01 0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 15 1 -0.11 0.00 0.18 0.06 -0.03 0.02 -0.24 -0.27 0.33 16 1 0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 34 35 36 A A A Frequencies -- 2708.6744 2711.7251 2735.8097 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7089 4.7168 4.8809 IR Inten -- 26.4695 9.9890 86.9608 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 2 1 -0.18 -0.17 0.53 0.16 0.16 -0.48 0.01 0.01 -0.03 3 1 0.05 -0.36 0.01 -0.05 0.36 -0.01 -0.01 0.06 0.00 4 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 5 1 0.09 0.08 -0.11 -0.11 -0.10 0.13 -0.02 -0.02 0.02 6 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 7 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 8 1 -0.18 0.16 0.52 -0.17 0.16 0.49 0.01 -0.01 -0.03 9 1 0.05 0.35 0.01 0.05 0.37 0.01 -0.01 -0.06 0.00 10 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 -0.02 0.02 0.02 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 12 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 0.00 0.06 13 1 0.00 0.01 -0.02 0.01 0.07 -0.10 0.06 0.27 -0.39 14 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 0.24 -0.29 -0.34 15 1 0.03 0.04 -0.04 -0.06 -0.07 0.09 0.24 0.29 -0.34 16 1 0.00 -0.02 -0.02 -0.02 0.07 0.10 0.06 -0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0778 2758.4408 2762.5934 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7881 4.7204 4.7288 IR Inten -- 65.8141 90.7570 28.2709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 2 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 3 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 4 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 5 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 -0.02 -0.02 0.02 6 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 7 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 8 1 0.04 -0.03 -0.11 -0.02 0.03 0.07 0.10 -0.13 -0.32 9 1 -0.02 -0.16 -0.01 -0.03 -0.28 -0.03 0.06 0.50 0.05 10 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 0.01 -0.01 -0.02 11 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 12 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 13 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 14 1 0.01 -0.01 -0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 15 1 -0.01 -0.01 0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 16 1 0.01 -0.02 -0.04 -0.07 0.21 0.35 0.04 -0.13 -0.21 40 41 42 A A A Frequencies -- 2763.7511 2771.6734 2774.1423 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7523 4.7722 IR Inten -- 118.1156 24.6887 140.9096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 0.01 -0.01 -0.01 2 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 -0.06 -0.07 0.18 3 1 0.01 -0.09 0.01 -0.06 0.51 -0.05 -0.03 0.26 -0.03 4 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.33 0.29 -0.42 0.04 0.03 -0.04 -0.04 -0.03 0.05 6 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.02 0.01 0.03 -0.02 -0.01 -0.01 0.01 8 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 0.06 -0.07 -0.19 9 1 0.01 0.10 0.02 -0.06 -0.51 -0.05 0.03 0.26 0.03 10 1 0.34 -0.29 -0.42 0.04 -0.03 -0.05 0.04 -0.03 -0.05 11 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.04 0.00 12 6 0.00 0.01 0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 13 1 0.03 0.10 -0.16 0.04 0.12 -0.20 0.07 0.22 -0.37 14 1 -0.07 0.07 0.11 -0.13 0.13 0.18 -0.21 0.22 0.31 15 1 -0.07 -0.07 0.11 -0.12 -0.13 0.18 0.21 0.22 -0.31 16 1 0.03 -0.10 -0.17 0.04 -0.11 -0.20 -0.07 0.22 0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 410.23497 466.77675 734.86055 X 0.99964 -0.00091 -0.02686 Y 0.00091 1.00000 -0.00006 Z 0.02686 0.00004 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18556 0.11786 Rotational constants (GHZ): 4.39929 3.86639 2.45590 1 imaginary frequencies ignored. Zero-point vibrational energy 339298.8 (Joules/Mol) 81.09435 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.69 288.49 391.88 510.95 585.35 (Kelvin) 672.59 852.36 952.55 1025.82 1146.41 1241.90 1292.06 1329.73 1333.81 1373.60 1400.70 1490.03 1507.63 1571.55 1572.16 1629.29 1692.77 1795.39 1867.70 1879.22 1905.17 1911.05 1998.14 2077.71 2310.67 2315.92 3891.43 3897.17 3901.56 3936.22 3959.62 3968.78 3974.75 3976.42 3987.81 3991.37 Zero-point correction= 0.129232 (Hartree/Particle) Thermal correction to Energy= 0.135650 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099768 Sum of electronic and zero-point Energies= 0.242092 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249455 Sum of electronic and thermal Free Energies= 0.212628 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.122 24.776 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.143 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128870D-45 -45.889849 -105.665283 Total V=0 0.356987D+14 13.552653 31.206136 Vib (Bot) 0.328347D-58 -58.483667 -134.663619 Vib (Bot) 1 0.139992D+01 0.146104 0.336418 Vib (Bot) 2 0.994242D+00 -0.002508 -0.005774 Vib (Bot) 3 0.708691D+00 -0.149543 -0.344335 Vib (Bot) 4 0.517796D+00 -0.285841 -0.658174 Vib (Bot) 5 0.435893D+00 -0.360621 -0.830359 Vib (Bot) 6 0.361589D+00 -0.441784 -1.017246 Vib (Bot) 7 0.254011D+00 -0.595147 -1.370377 Vib (V=0) 0.909569D+01 0.958836 2.207801 Vib (V=0) 1 0.198654D+01 0.298096 0.686392 Vib (V=0) 2 0.161289D+01 0.207604 0.478026 Vib (V=0) 3 0.136732D+01 0.135870 0.312852 Vib (V=0) 4 0.121980D+01 0.086289 0.198687 Vib (V=0) 5 0.116333D+01 0.065702 0.151284 Vib (V=0) 6 0.111705D+01 0.048071 0.110688 Vib (V=0) 7 0.106082D+01 0.025643 0.059044 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134283D+06 5.128020 11.807702 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001819 -0.000004221 0.000009636 2 1 0.000003341 0.000006510 -0.000002798 3 1 0.000005201 0.000001266 -0.000008133 4 6 -0.000025645 0.000112661 -0.000008923 5 1 0.000010630 0.000006295 0.000009566 6 6 0.000000961 -0.000114070 -0.000010532 7 6 -0.000015070 0.000008563 -0.000005979 8 1 0.000006540 -0.000003171 -0.000000629 9 1 0.000004154 -0.000001814 -0.000001886 10 1 0.000010136 -0.000003369 0.000008062 11 6 0.000002755 0.000006481 0.000008712 12 6 0.000033162 -0.000008054 0.000011306 13 1 -0.000002764 0.000001034 -0.000001563 14 1 -0.000009478 -0.000006795 -0.000002420 15 1 -0.000015053 0.000001636 -0.000002476 16 1 -0.000010689 -0.000002950 -0.000001942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114070 RMS 0.000024830 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110676 RMS 0.000012707 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10197 0.00172 0.00750 0.00995 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02799 Eigenvalues --- 0.03031 0.03066 0.03218 0.04148 0.04158 Eigenvalues --- 0.04301 0.04756 0.04799 0.05106 0.06053 Eigenvalues --- 0.06092 0.06241 0.07164 0.08995 0.10734 Eigenvalues --- 0.11016 0.12594 0.13265 0.25790 0.25891 Eigenvalues --- 0.25936 0.26064 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40503 0.56155 Eigenvalues --- 0.56699 0.64397 Eigenvectors required to have negative eigenvalues: R4 R11 R12 R6 D43 1 0.59279 0.59253 -0.16024 0.15729 0.15622 D39 D2 D20 R3 R7 1 -0.15618 -0.13974 0.13969 -0.13646 -0.13638 Angle between quadratic step and forces= 72.11 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024152 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05147 -0.00001 0.00000 -0.00006 -0.00006 2.05141 R2 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R3 2.60746 -0.00001 0.00000 -0.00008 -0.00008 2.60738 R4 3.99546 0.00001 0.00000 0.00080 0.00080 3.99626 R5 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R6 2.66636 0.00011 0.00000 0.00024 0.00024 2.66661 R7 2.60739 0.00000 0.00000 -0.00001 -0.00001 2.60738 R8 2.05920 0.00000 0.00000 -0.00003 -0.00003 2.05918 R9 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R10 2.04450 0.00000 0.00000 0.00003 0.00003 2.04454 R11 3.99697 0.00000 0.00000 -0.00071 -0.00071 3.99626 R12 2.61115 0.00001 0.00000 -0.00001 -0.00001 2.61114 R13 2.04722 0.00000 0.00000 -0.00002 -0.00002 2.04720 R14 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 R15 2.04614 0.00000 0.00000 0.00005 0.00005 2.04619 R16 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 A1 1.97855 0.00000 0.00000 0.00007 0.00007 1.97862 A2 2.12507 0.00000 0.00000 0.00014 0.00014 2.12521 A3 1.52570 0.00000 0.00000 -0.00033 -0.00033 1.52537 A4 2.11122 -0.00001 0.00000 -0.00009 -0.00009 2.11113 A5 1.78125 0.00001 0.00000 0.00009 0.00009 1.78134 A6 1.74406 0.00000 0.00000 -0.00005 -0.00005 1.74401 A7 2.09682 0.00000 0.00000 0.00003 0.00003 2.09686 A8 2.10679 -0.00001 0.00000 0.00005 0.00005 2.10684 A9 2.06548 0.00001 0.00000 -0.00003 -0.00003 2.06545 A10 2.10686 -0.00001 0.00000 -0.00002 -0.00002 2.10684 A11 2.06546 0.00001 0.00000 0.00000 0.00000 2.06545 A12 2.09680 0.00000 0.00000 0.00006 0.00006 2.09686 A13 2.12524 0.00000 0.00000 -0.00003 -0.00003 2.12521 A14 2.11122 0.00000 0.00000 -0.00010 -0.00010 2.11113 A15 1.74377 0.00000 0.00000 0.00024 0.00024 1.74401 A16 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A17 1.52523 0.00000 0.00000 0.00014 0.00014 1.52537 A18 1.78136 0.00001 0.00000 -0.00002 -0.00002 1.78134 A19 1.91788 0.00001 0.00000 0.00002 0.00002 1.91790 A20 1.57237 0.00000 0.00000 -0.00028 -0.00028 1.57209 A21 1.56397 0.00000 0.00000 0.00004 0.00004 1.56401 A22 2.10566 0.00000 0.00000 0.00008 0.00008 2.10574 A23 2.11016 -0.00001 0.00000 -0.00003 -0.00003 2.11013 A24 1.99320 0.00000 0.00000 0.00004 0.00004 1.99325 A25 1.91785 0.00001 0.00000 0.00005 0.00005 1.91790 A26 1.56370 0.00001 0.00000 0.00030 0.00030 1.56401 A27 1.57186 0.00000 0.00000 0.00022 0.00022 1.57209 A28 2.11027 -0.00001 0.00000 -0.00014 -0.00014 2.11013 A29 2.10575 0.00000 0.00000 -0.00001 -0.00001 2.10574 A30 1.99334 0.00000 0.00000 -0.00009 -0.00009 1.99325 D1 -2.73979 0.00001 0.00000 0.00026 0.00026 -2.73953 D2 0.58434 0.00000 0.00000 -0.00008 -0.00008 0.58425 D3 -0.01280 0.00001 0.00000 0.00061 0.00061 -0.01219 D4 -2.97186 0.00000 0.00000 0.00026 0.00026 -2.97159 D5 1.91806 0.00001 0.00000 0.00065 0.00065 1.91871 D6 -1.04100 0.00001 0.00000 0.00031 0.00031 -1.04069 D7 -1.21672 0.00000 0.00000 -0.00036 -0.00036 -1.21709 D8 2.92212 0.00000 0.00000 -0.00033 -0.00033 2.92179 D9 0.92891 0.00000 0.00000 -0.00037 -0.00037 0.92854 D10 3.08822 0.00000 0.00000 -0.00036 -0.00036 3.08785 D11 0.94387 0.00000 0.00000 -0.00033 -0.00033 0.94354 D12 -1.04933 0.00000 0.00000 -0.00038 -0.00038 -1.04971 D13 0.90910 0.00000 0.00000 -0.00028 -0.00028 0.90882 D14 -1.23524 0.00000 0.00000 -0.00025 -0.00025 -1.23549 D15 3.05474 0.00000 0.00000 -0.00029 -0.00029 3.05445 D16 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D17 2.96229 0.00000 0.00000 0.00033 0.00033 2.96261 D18 -2.96236 0.00000 0.00000 -0.00026 -0.00026 -2.96261 D19 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D20 -0.58399 -0.00001 0.00000 -0.00026 -0.00026 -0.58425 D21 2.97144 0.00000 0.00000 0.00016 0.00016 2.97159 D22 1.04064 -0.00001 0.00000 0.00005 0.00005 1.04069 D23 2.74003 -0.00001 0.00000 -0.00050 -0.00050 2.73953 D24 0.01227 0.00000 0.00000 -0.00008 -0.00008 0.01219 D25 -1.91853 -0.00001 0.00000 -0.00019 -0.00019 -1.91871 D26 -0.90873 0.00000 0.00000 -0.00009 -0.00009 -0.90882 D27 -3.05436 0.00000 0.00000 -0.00008 -0.00008 -3.05445 D28 1.23548 0.00000 0.00000 0.00001 0.00001 1.23549 D29 1.21717 0.00000 0.00000 -0.00009 -0.00009 1.21709 D30 -0.92846 0.00000 0.00000 -0.00008 -0.00008 -0.92854 D31 -2.92180 0.00000 0.00000 0.00001 0.00001 -2.92179 D32 -3.08778 0.00000 0.00000 -0.00007 -0.00007 -3.08785 D33 1.04977 0.00000 0.00000 -0.00006 -0.00006 1.04971 D34 -0.94357 0.00000 0.00000 0.00003 0.00003 -0.94354 D35 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D36 1.77990 0.00001 0.00000 0.00053 0.00053 1.78043 D37 -1.78834 0.00000 0.00000 -0.00013 -0.00013 -1.78847 D38 1.78859 0.00000 0.00000 -0.00012 -0.00012 1.78847 D39 -2.71452 0.00001 0.00000 0.00023 0.00023 -2.71429 D40 0.00043 0.00000 0.00000 -0.00043 -0.00043 0.00000 D41 -1.78057 -0.00001 0.00000 0.00014 0.00014 -1.78043 D42 -0.00049 0.00000 0.00000 0.00049 0.00049 0.00000 D43 2.71446 -0.00001 0.00000 -0.00017 -0.00017 2.71429 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000849 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-4.211055D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1143 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.411 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.3798 -DE/DX = 0.0 ! ! R8 R(6,10) 1.0897 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0856 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R11 R(7,12) 2.1151 -DE/DX = 0.0 ! ! R12 R(11,12) 1.3818 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0828 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0828 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3625 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7574 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.4162 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9639 -DE/DX = 0.0 ! ! A5 A(3,1,11) 102.0581 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.9271 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.139 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7103 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3435 -DE/DX = 0.0 ! ! A10 A(4,6,7) 120.7141 -DE/DX = 0.0 ! ! A11 A(4,6,10) 118.3419 -DE/DX = 0.0 ! ! A12 A(7,6,10) 120.1377 -DE/DX = 0.0 ! ! A13 A(6,7,8) 121.7673 -DE/DX = 0.0 ! ! A14 A(6,7,9) 120.9642 -DE/DX = 0.0 ! ! A15 A(6,7,12) 99.9105 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.3671 -DE/DX = 0.0 ! ! A17 A(8,7,12) 87.3893 -DE/DX = 0.0 ! ! A18 A(9,7,12) 102.0646 -DE/DX = 0.0 ! ! A19 A(1,11,12) 109.8863 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.0899 -DE/DX = 0.0 ! ! A21 A(1,11,14) 89.6089 -DE/DX = 0.0 ! ! A22 A(12,11,13) 120.6455 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9032 -DE/DX = 0.0 ! ! A24 A(13,11,14) 114.2022 -DE/DX = 0.0 ! ! A25 A(7,12,11) 109.8849 -DE/DX = 0.0 ! ! A26 A(7,12,15) 89.5936 -DE/DX = 0.0 ! ! A27 A(7,12,16) 90.061 -DE/DX = 0.0 ! ! A28 A(11,12,15) 120.9094 -DE/DX = 0.0 ! ! A29 A(11,12,16) 120.6504 -DE/DX = 0.0 ! ! A30 A(15,12,16) 114.2097 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -156.9783 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 33.4799 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.7332 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -170.2749 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) 109.8969 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) -59.6448 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -69.7132 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 167.4249 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 53.2227 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 176.9418 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) 54.0799 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -60.1223 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) 52.0878 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) -70.7742 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) 175.0237 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -0.005 -DE/DX = 0.0 ! ! D17 D(1,4,6,10) 169.7265 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -169.7306 -DE/DX = 0.0 ! ! D19 D(5,4,6,10) 0.0009 -DE/DX = 0.0 ! ! D20 D(4,6,7,8) -33.46 -DE/DX = 0.0 ! ! D21 D(4,6,7,9) 170.2508 -DE/DX = 0.0 ! ! D22 D(4,6,7,12) 59.6242 -DE/DX = 0.0 ! ! D23 D(10,6,7,8) 156.9924 -DE/DX = 0.0 ! ! D24 D(10,6,7,9) 0.7031 -DE/DX = 0.0 ! ! D25 D(10,6,7,12) -109.9235 -DE/DX = 0.0 ! ! D26 D(6,7,12,11) -52.0663 -DE/DX = 0.0 ! ! D27 D(6,7,12,15) -175.0021 -DE/DX = 0.0 ! ! D28 D(6,7,12,16) 70.788 -DE/DX = 0.0 ! ! D29 D(8,7,12,11) 69.739 -DE/DX = 0.0 ! ! D30 D(8,7,12,15) -53.1968 -DE/DX = 0.0 ! ! D31 D(8,7,12,16) -167.4067 -DE/DX = 0.0 ! ! D32 D(9,7,12,11) -176.9168 -DE/DX = 0.0 ! ! D33 D(9,7,12,15) 60.1474 -DE/DX = 0.0 ! ! D34 D(9,7,12,16) -54.0624 -DE/DX = 0.0 ! ! D35 D(1,11,12,7) -0.0105 -DE/DX = 0.0 ! ! D36 D(1,11,12,15) 101.9806 -DE/DX = 0.0 ! ! D37 D(1,11,12,16) -102.4643 -DE/DX = 0.0 ! ! D38 D(13,11,12,7) 102.4785 -DE/DX = 0.0 ! ! D39 D(13,11,12,15) -155.5304 -DE/DX = 0.0 ! ! D40 D(13,11,12,16) 0.0248 -DE/DX = 0.0 ! ! D41 D(14,11,12,7) -102.0189 -DE/DX = 0.0 ! ! D42 D(14,11,12,15) -0.0278 -DE/DX = 0.0 ! ! D43 D(14,11,12,16) 155.5273 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C6H10|YZ20215|25-Feb-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,0.233024927,1.4385658654,0.5201128679|H,-0.049 8384217,1.0336336432,1.4868192996|H,0.0138149105,2.492898395,0.4158149 05|C,1.1845116757,0.8295393913,-0.2721206073|H,1.7205521042,1.40679358 36,-1.0249989521|C,1.3253413076,-0.5743774004,-0.2787439618|C,0.514654 2005,-1.3676729717,0.5068967104|H,0.1576346955,-1.0361350896,1.4769770 292|H,0.5088792906,-2.4434699846,0.3922535983|H,1.9646736497,-1.026579 8188,-1.0364878437|C,-1.5170684497,0.5443332581,-0.2595136126|C,-1.379 5069095,-0.8305468112,-0.2659714733|H,-1.4035821541,1.1149497921,-1.17 33760711|H,-2.1022013259,1.0411025709,0.5042347092|H,-1.8534832683,-1. 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 25 15:55:28 2018.