Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7020. 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 20-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\opt-ts-pm6.ch k 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 1.26292 0.70122 -0.285 C 1.25766 -0.70989 -0.28494 H 1.85131 1.21629 -1.04388 H 1.84193 -1.22939 -1.04397 C 0.38479 1.40923 0.50948 C 0.37433 -1.41129 0.50975 H 0.06752 1.0405 1.47993 H 0.27493 2.48001 0.4004 H 0.2569 -2.48132 0.40102 H 0.06019 -1.04017 1.48035 C -1.45868 -0.68612 -0.25397 C -1.45419 0.6956 -0.25405 H -1.29713 -1.23892 -1.17155 H -1.98835 -1.24037 0.51073 H -1.97961 1.2535 0.51086 H -1.28867 1.24733 -1.17153 Add virtual bond connecting atoms C11 and C6 Dist= 3.99D+00. Add virtual bond connecting atoms C12 and C5 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3797 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.3798 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0855 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0819 calculate D2E/DX2 analytically ! ! R8 R(5,12) 2.1152 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(6,11) 2.114 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.3817 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) 118.3412 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7145 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.1412 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.3408 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.7139 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 120.14 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 121.7688 calculate D2E/DX2 analytically ! ! A8 A(1,5,8) 120.9608 calculate D2E/DX2 analytically ! ! A9 A(1,5,12) 99.9248 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 113.3679 calculate D2E/DX2 analytically ! ! A11 A(7,5,12) 87.3633 calculate D2E/DX2 analytically ! ! A12 A(8,5,12) 102.0777 calculate D2E/DX2 analytically ! ! A13 A(2,6,9) 120.9545 calculate D2E/DX2 analytically ! ! A14 A(2,6,10) 121.7647 calculate D2E/DX2 analytically ! ! A15 A(2,6,11) 99.9423 calculate D2E/DX2 analytically ! ! A16 A(9,6,10) 113.3625 calculate D2E/DX2 analytically ! ! A17 A(9,6,11) 102.0542 calculate D2E/DX2 analytically ! ! A18 A(10,6,11) 87.4104 calculate D2E/DX2 analytically ! ! A19 A(6,11,12) 109.8909 calculate D2E/DX2 analytically ! ! A20 A(6,11,13) 90.0946 calculate D2E/DX2 analytically ! ! A21 A(6,11,14) 89.6239 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 120.646 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.896 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 114.1991 calculate D2E/DX2 analytically ! ! A25 A(5,12,11) 109.8879 calculate D2E/DX2 analytically ! ! A26 A(5,12,15) 89.6016 calculate D2E/DX2 analytically ! ! A27 A(5,12,16) 90.0602 calculate D2E/DX2 analytically ! ! A28 A(11,12,15) 120.9055 calculate D2E/DX2 analytically ! ! A29 A(11,12,16) 120.6531 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 114.2064 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0203 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -169.7579 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 169.731 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.0066 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,7) 33.4698 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,8) -170.2441 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,12) -59.5927 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) -156.9628 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,8) -0.6767 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,12) 109.9747 calculate D2E/DX2 analytically ! ! D11 D(1,2,6,9) 170.2731 calculate D2E/DX2 analytically ! ! D12 D(1,2,6,10) -33.4881 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,11) 59.6409 calculate D2E/DX2 analytically ! ! D14 D(4,2,6,9) 0.7195 calculate D2E/DX2 analytically ! ! D15 D(4,2,6,10) 156.9584 calculate D2E/DX2 analytically ! ! D16 D(4,2,6,11) -109.9127 calculate D2E/DX2 analytically ! ! D17 D(1,5,12,11) 52.0464 calculate D2E/DX2 analytically ! ! D18 D(1,5,12,15) 174.9821 calculate D2E/DX2 analytically ! ! D19 D(1,5,12,16) -70.8113 calculate D2E/DX2 analytically ! ! D20 D(7,5,12,11) -69.7566 calculate D2E/DX2 analytically ! ! D21 D(7,5,12,15) 53.1791 calculate D2E/DX2 analytically ! ! D22 D(7,5,12,16) 167.3857 calculate D2E/DX2 analytically ! ! D23 D(8,5,12,11) 176.9033 calculate D2E/DX2 analytically ! ! D24 D(8,5,12,15) -60.161 calculate D2E/DX2 analytically ! ! D25 D(8,5,12,16) 54.0456 calculate D2E/DX2 analytically ! ! D26 D(2,6,11,12) -52.0815 calculate D2E/DX2 analytically ! ! D27 D(2,6,11,13) 70.784 calculate D2E/DX2 analytically ! ! D28 D(2,6,11,14) -175.017 calculate D2E/DX2 analytically ! ! D29 D(9,6,11,12) -176.9298 calculate D2E/DX2 analytically ! ! D30 D(9,6,11,13) -54.0642 calculate D2E/DX2 analytically ! ! D31 D(9,6,11,14) 60.1348 calculate D2E/DX2 analytically ! ! D32 D(10,6,11,12) 69.7266 calculate D2E/DX2 analytically ! ! D33 D(10,6,11,13) -167.4078 calculate D2E/DX2 analytically ! ! D34 D(10,6,11,14) -53.2088 calculate D2E/DX2 analytically ! ! D35 D(6,11,12,5) 0.0169 calculate D2E/DX2 analytically ! ! D36 D(6,11,12,15) -101.9845 calculate D2E/DX2 analytically ! ! D37 D(6,11,12,16) 102.4732 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,5) -102.4814 calculate D2E/DX2 analytically ! ! D39 D(13,11,12,15) 155.5172 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,16) -0.0252 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,5) 102.0439 calculate D2E/DX2 analytically ! ! D42 D(14,11,12,15) 0.0424 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,16) -155.4999 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 1.262918 0.701219 -0.285002 2 6 0 1.257662 -0.709892 -0.284936 3 1 0 1.851313 1.216288 -1.043876 4 1 0 1.841932 -1.229389 -1.043966 5 6 0 0.384787 1.409232 0.509479 6 6 0 0.374332 -1.411287 0.509750 7 1 0 0.067515 1.040501 1.479926 8 1 0 0.274931 2.480013 0.400401 9 1 0 0.256900 -2.481323 0.401019 10 1 0 0.060189 -1.040167 1.480350 11 6 0 -1.458679 -0.686123 -0.253967 12 6 0 -1.454190 0.695604 -0.254051 13 1 0 -1.297132 -1.238923 -1.171546 14 1 0 -1.988353 -1.240365 0.510727 15 1 0 -1.979614 1.253503 0.510864 16 1 0 -1.288668 1.247331 -1.171534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411121 0.000000 3 H 1.089676 2.153736 0.000000 4 H 2.153725 1.089667 2.445695 0.000000 5 C 1.379709 2.425632 2.144956 3.390986 0.000000 6 C 2.425675 1.379765 3.391073 2.144987 2.820538 7 H 2.158488 2.755914 3.095547 3.830272 1.085537 8 H 2.147092 3.407483 2.483529 4.278008 1.081914 9 H 3.407531 2.147097 4.278107 2.483475 3.894167 10 H 2.755984 2.158531 3.830330 3.095575 2.654715 11 C 3.054958 2.716622 3.898611 3.437044 2.893394 12 C 2.717290 3.054589 3.438210 3.897946 2.115202 13 H 3.332262 2.755526 3.994630 3.141670 3.559132 14 H 3.869586 3.383947 4.816116 4.133797 3.556987 15 H 3.384145 3.868872 4.134562 4.815232 2.369524 16 H 2.755861 3.331752 3.142728 3.993879 2.377492 6 7 8 9 10 6 C 0.000000 7 H 2.654551 0.000000 8 H 3.894105 1.811240 0.000000 9 H 1.081938 3.688245 4.961369 0.000000 10 H 1.085578 2.080681 3.688370 1.811237 0.000000 11 C 2.114014 2.883901 3.668517 2.568066 2.332416 12 C 2.892382 2.332641 2.569491 3.667398 2.883469 13 H 2.377027 3.753444 4.332769 2.536047 2.985695 14 H 2.368860 3.219983 4.356127 2.567718 2.275252 15 H 3.555583 2.274904 2.568950 4.354651 3.218947 16 H 3.558164 2.985339 2.536795 4.331808 3.752939 11 12 13 14 15 11 C 0.000000 12 C 1.381734 0.000000 13 H 1.083345 2.146825 0.000000 14 H 1.082818 2.148998 1.818744 0.000000 15 H 2.149067 1.082782 3.083581 2.493883 0.000000 16 H 2.146876 1.083317 2.486268 3.083536 1.818765 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262917 -0.701221 -0.285002 2 6 0 -1.257663 0.709890 -0.284936 3 1 0 -1.851312 -1.216290 -1.043876 4 1 0 -1.841933 1.229387 -1.043966 5 6 0 -0.384786 -1.409233 0.509479 6 6 0 -0.374334 1.411286 0.509750 7 1 0 -0.067514 -1.040501 1.479926 8 1 0 -0.274929 -2.480014 0.400401 9 1 0 -0.256903 2.481322 0.401019 10 1 0 -0.060190 1.040167 1.480350 11 6 0 1.458678 0.686124 -0.253967 12 6 0 1.454191 -0.695603 -0.254051 13 1 0 1.297131 1.238924 -1.171546 14 1 0 1.988352 1.240367 0.510727 15 1 0 1.979615 -1.253501 0.510864 16 1 0 1.288669 -1.247330 -1.171534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993524 3.8662812 2.4556037 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.386568100511 -1.325114808229 -0.538575850568 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.376638387164 1.341498534881 -0.538451128643 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 H3 Shell 3 S 6 bf 9 - 9 -3.498472527614 -2.298455278260 -1.972639879935 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 H4 Shell 4 S 6 bf 10 - 10 -3.480749664113 2.323204479099 -1.972809955287 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -0.727139653432 -2.663063804508 0.962775657213 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 15 - 18 -0.707387937884 2.666944677999 0.963287772995 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -0.127583165981 -1.966262593616 2.796654713694 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.519539860268 -4.686546433604 0.756648110091 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 -0.485475656338 4.689019893955 0.757815960841 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 -0.113742994590 1.965630113792 2.797455957574 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 2.756502231626 1.296586807212 -0.479928200034 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 2.748021882266 -1.314498821749 -0.480086937029 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 2.451221591328 2.341227105833 -2.213901215321 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 3.757439975881 2.343953407223 0.965134035427 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 3.740930408329 -2.368774140984 0.965392927907 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 2.435231683963 -2.357112067074 -2.213878538607 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 144.0477503258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860215722 A.U. after 16 cycles NFock= 15 Conv=0.32D-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 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=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.85D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.18D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-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 -- -1.05767 -0.95268 -0.92623 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65648 -0.61926 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32756 -0.32532 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95268 -0.92623 -0.80596 -0.75185 1 1 C 1S 0.42070 -0.30448 -0.28750 -0.26952 0.18332 2 1PX 0.08943 0.01544 -0.08241 0.14918 -0.01656 3 1PY 0.06819 -0.06920 0.20503 -0.20458 -0.12107 4 1PZ 0.05898 -0.01171 -0.06466 0.17734 0.00857 5 2 C 1S 0.42077 -0.30366 0.28817 -0.26971 -0.18315 6 1PX 0.08896 0.01623 0.08384 0.15066 0.01549 7 1PY -0.06880 0.06967 0.20427 0.20333 -0.12125 8 1PZ 0.05899 -0.01152 0.06470 0.17736 -0.00884 9 3 H 1S 0.13869 -0.12384 -0.13503 -0.18300 0.11924 10 4 H 1S 0.13872 -0.12346 0.13533 -0.18310 -0.11902 11 5 C 1S 0.34926 -0.09005 -0.47049 0.36873 0.04118 12 1PX -0.04113 0.11774 0.05592 0.05816 -0.16472 13 1PY 0.09862 -0.04025 0.01092 -0.08518 0.02362 14 1PZ -0.05780 0.03557 0.05751 0.12097 -0.05081 15 6 C 1S 0.34947 -0.08862 0.47067 0.36860 -0.04146 16 1PX -0.04180 0.11799 -0.05615 0.05883 0.16494 17 1PY -0.09829 0.03940 0.01132 0.08475 0.02254 18 1PZ -0.05785 0.03537 -0.05759 0.12105 0.05059 19 7 H 1S 0.16151 -0.00800 -0.17526 0.23629 -0.03417 20 8 H 1S 0.12140 -0.01664 -0.22677 0.21654 -0.00738 21 9 H 1S 0.12151 -0.01596 0.22683 0.21649 0.00734 22 10 H 1S 0.16157 -0.00748 0.17523 0.23627 0.03384 23 11 C 1S 0.27715 0.50632 0.11856 -0.12786 0.40898 24 1PX -0.04615 0.04437 -0.03266 -0.05714 0.03795 25 1PY -0.06268 -0.14404 0.08554 0.08347 0.27828 26 1PZ 0.01257 -0.00510 0.01097 0.06224 -0.00322 27 12 C 1S 0.27702 0.50597 -0.12017 -0.12820 -0.40897 28 1PX -0.04570 0.04535 0.03298 -0.05766 -0.03595 29 1PY 0.06306 0.14399 0.08481 -0.08287 0.27856 30 1PZ 0.01256 -0.00510 -0.01089 0.06218 0.00316 31 13 H 1S 0.11897 0.19674 0.08176 -0.05934 0.27194 32 14 H 1S 0.11326 0.21080 0.07900 -0.01894 0.28968 33 15 H 1S 0.11320 0.21055 -0.07967 -0.01915 -0.28970 34 16 H 1S 0.11890 0.19649 -0.08239 -0.05952 -0.27194 6 7 8 9 10 O O O O O Eigenvalues -- -0.65648 -0.61926 -0.58826 -0.53047 -0.51235 1 1 C 1S 0.28058 0.00144 0.02496 -0.01983 -0.01997 2 1PX -0.07114 -0.13139 -0.20751 -0.18537 -0.14096 3 1PY -0.16626 -0.29677 0.03882 0.28683 -0.05466 4 1PZ -0.11732 -0.23166 -0.13225 -0.15998 -0.07144 5 2 C 1S -0.28058 0.00129 0.02516 -0.01992 -0.01961 6 1PX 0.06981 -0.12913 -0.20789 -0.18751 -0.13975 7 1PY -0.16696 0.29768 -0.03714 -0.28546 0.05568 8 1PZ 0.11747 -0.23156 -0.13237 -0.16007 -0.07035 9 3 H 1S 0.25955 0.24397 0.13824 0.04718 0.10260 10 4 H 1S -0.25964 0.24383 0.13845 0.04714 0.10191 11 5 C 1S -0.23983 0.06003 -0.00915 -0.00422 0.02863 12 1PX -0.14953 -0.01681 0.08282 0.24082 0.00995 13 1PY 0.11984 -0.34608 -0.09913 -0.04893 -0.05053 14 1PZ -0.25287 -0.15549 0.15883 0.30671 0.14758 15 6 C 1S 0.23977 0.06016 -0.00931 -0.00424 0.02892 16 1PX 0.15030 -0.01425 0.08345 0.24112 0.00981 17 1PY 0.11851 0.34634 0.09842 0.04738 0.04762 18 1PZ 0.25313 -0.15528 0.15877 0.30668 0.14835 19 7 H 1S -0.24386 -0.14813 0.10470 0.23686 0.10480 20 8 H 1S -0.18749 0.26305 0.05779 0.03516 0.03491 21 9 H 1S 0.18732 0.26320 0.05767 0.03534 0.03292 22 10 H 1S 0.24401 -0.14800 0.10457 0.23674 0.10595 23 11 C 1S -0.14385 0.01020 -0.00304 -0.02075 0.02213 24 1PX -0.03217 0.00589 0.20037 -0.10918 -0.11769 25 1PY -0.09357 0.09561 0.04402 0.19141 -0.56090 26 1PZ 0.04995 -0.13632 0.42615 -0.22195 -0.02982 27 12 C 1S 0.14383 0.01052 -0.00308 -0.02077 0.02200 28 1PX 0.03155 0.00534 0.20000 -0.11050 -0.11395 29 1PY -0.09381 -0.09582 -0.04535 -0.19065 0.56169 30 1PZ -0.04952 -0.13637 0.42617 -0.22207 -0.03010 31 13 H 1S -0.12490 0.11907 -0.24204 0.19877 -0.17008 32 14 H 1S -0.07759 -0.02129 0.28217 -0.07445 -0.25512 33 15 H 1S 0.07778 -0.02110 0.28213 -0.07451 -0.25535 34 16 H 1S 0.12466 0.11928 -0.24208 0.19883 -0.16992 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42924 1 1 C 1S 0.06362 -0.02300 0.06558 0.04698 0.02028 2 1PX 0.14244 0.28504 -0.25168 -0.04086 -0.14713 3 1PY 0.00324 0.18360 -0.02478 0.38728 0.00573 4 1PZ 0.20116 -0.27639 -0.20640 0.19817 -0.13760 5 2 C 1S -0.06374 -0.02320 -0.06558 0.04693 -0.02030 6 1PX -0.14318 0.28415 0.25078 -0.04357 0.14726 7 1PY 0.00487 -0.18579 -0.02603 -0.38697 0.00503 8 1PZ -0.20145 -0.27617 0.20689 0.19853 0.13743 9 3 H 1S -0.12664 -0.05420 0.27278 -0.22231 0.16201 10 4 H 1S 0.12723 -0.05461 -0.27248 -0.22268 -0.16180 11 5 C 1S 0.05080 0.00694 -0.05271 0.00574 -0.01050 12 1PX -0.08576 0.31263 0.11364 -0.07513 0.10631 13 1PY 0.48490 -0.04736 0.01107 -0.32952 0.05667 14 1PZ 0.11812 -0.22607 0.29493 -0.03728 0.23668 15 6 C 1S -0.05065 0.00709 0.05268 0.00575 0.01050 16 1PX 0.08917 0.31313 -0.11407 -0.07319 -0.10573 17 1PY 0.48446 0.04515 0.01166 0.33032 0.05715 18 1PZ -0.11720 -0.22668 -0.29445 -0.03753 -0.23680 19 7 H 1S 0.18696 -0.09103 0.20061 -0.15833 0.18453 20 8 H 1S -0.34731 0.08482 -0.05396 0.26961 -0.06270 21 9 H 1S 0.34740 0.08492 0.05362 0.26983 0.06245 22 10 H 1S -0.18640 -0.09148 -0.20030 -0.15866 -0.18449 23 11 C 1S -0.02229 -0.01002 0.00112 0.00352 0.00034 24 1PX -0.00060 -0.30366 -0.11900 0.16808 0.15844 25 1PY -0.00517 -0.03311 0.00230 -0.10924 0.00044 26 1PZ -0.04554 0.18933 -0.26992 -0.04917 0.37586 27 12 C 1S 0.02242 -0.01003 -0.00108 0.00361 -0.00035 28 1PX -0.00005 -0.30289 0.11927 0.16865 -0.15862 29 1PY -0.00188 0.03507 0.00139 0.10813 0.00150 30 1PZ 0.04545 0.18980 0.26973 -0.04925 -0.37570 31 13 H 1S 0.02397 -0.09155 0.19984 -0.03140 -0.27947 32 14 H 1S -0.03570 -0.02530 -0.20540 -0.00877 0.28242 33 15 H 1S 0.03426 -0.02466 0.20546 -0.00892 -0.28240 34 16 H 1S -0.02503 -0.09183 -0.19973 -0.03131 0.27938 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32532 0.01733 0.03066 0.09827 1 1 C 1S 0.00028 -0.00636 0.00420 0.01678 0.05366 2 1PX 0.21728 0.33507 -0.22767 -0.34455 -0.30353 3 1PY 0.03508 0.01948 -0.04646 -0.00822 -0.00173 4 1PZ -0.26342 -0.28869 0.20798 0.29354 0.29855 5 2 C 1S -0.00070 -0.00639 0.00430 -0.01677 -0.05371 6 1PX -0.19553 0.34808 -0.22999 0.34264 0.30367 7 1PY 0.03537 -0.02422 0.04825 -0.01036 -0.00402 8 1PZ 0.24465 -0.30449 0.21014 -0.29168 -0.29861 9 3 H 1S 0.05396 0.00503 0.03360 -0.01080 -0.00099 10 4 H 1S -0.05348 0.00828 0.03351 0.01116 0.00101 11 5 C 1S 0.05885 0.04261 0.08134 -0.01787 0.04916 12 1PX 0.46955 0.02081 0.48027 0.03233 0.34801 13 1PY 0.15961 0.03321 0.14308 -0.00592 0.09691 14 1PZ -0.26316 0.05081 -0.28374 -0.02281 -0.17983 15 6 C 1S -0.05615 0.04630 0.08127 0.01856 -0.04936 16 1PX -0.46589 0.04954 0.47923 -0.02809 -0.34788 17 1PY 0.16037 -0.04336 -0.14632 -0.00696 0.09955 18 1PZ 0.26554 0.03428 -0.28366 0.02025 0.18010 19 7 H 1S 0.00968 0.09684 -0.01169 -0.07281 -0.01733 20 8 H 1S -0.04160 -0.00751 -0.00706 -0.00181 0.02129 21 9 H 1S 0.04101 -0.00994 -0.00712 0.00189 -0.02130 22 10 H 1S -0.00353 0.09725 -0.01232 0.07275 0.01731 23 11 C 1S 0.02320 -0.07597 -0.04508 -0.07042 0.05860 24 1PX 0.23270 0.46979 0.21166 0.48773 -0.34849 25 1PY 0.01876 -0.10225 -0.04257 -0.07214 0.05755 26 1PZ -0.11464 -0.18230 -0.08993 -0.19737 0.14657 27 12 C 1S -0.02787 -0.07423 -0.04567 0.06984 -0.05840 28 1PX -0.20307 0.48427 0.21666 -0.48649 0.34850 29 1PY 0.02651 0.09765 0.04175 -0.06847 0.05513 30 1PZ 0.10319 -0.18904 -0.09178 0.19657 -0.14634 31 13 H 1S 0.07494 -0.02580 -0.04291 0.03112 -0.00192 32 14 H 1S 0.05190 -0.01172 -0.04879 0.04291 0.00082 33 15 H 1S -0.05244 -0.00846 -0.04832 -0.04321 -0.00075 34 16 H 1S -0.07638 -0.02117 -0.04260 -0.03146 0.00198 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21009 0.21629 1 1 C 1S 0.14352 0.07191 -0.00627 0.02404 -0.24179 2 1PX -0.05489 0.29648 -0.00675 0.00112 -0.07177 3 1PY 0.56939 -0.06351 -0.03701 -0.01729 0.15120 4 1PZ -0.04723 0.29503 0.00633 0.00461 -0.06972 5 2 C 1S -0.14337 0.07228 0.00630 0.02407 -0.24217 6 1PX 0.05936 0.29699 0.00655 0.00123 -0.07290 7 1PY 0.56905 0.06096 -0.03706 0.01712 -0.15016 8 1PZ 0.04746 0.29521 -0.00630 0.00456 -0.06973 9 3 H 1S 0.11080 0.31079 -0.01449 -0.02074 0.16599 10 4 H 1S -0.11070 0.31079 0.01453 -0.02071 0.16609 11 5 C 1S 0.03947 -0.14392 -0.02917 -0.01871 0.14524 12 1PX -0.12913 0.21988 0.00106 0.00905 -0.10794 13 1PY 0.22625 -0.09013 0.00187 -0.03994 0.40430 14 1PZ -0.02682 0.31170 -0.00554 -0.01828 0.07981 15 6 C 1S -0.03957 -0.14404 0.02922 -0.01858 0.14537 16 1PX 0.13092 0.22060 -0.00101 0.00933 -0.11083 17 1PY 0.22556 0.08835 0.00201 0.03993 -0.40379 18 1PZ 0.02708 0.31202 0.00560 -0.01830 0.07999 19 7 H 1S -0.07521 -0.20582 0.01958 0.03858 -0.28577 20 8 H 1S 0.24687 0.04545 0.02648 -0.02811 0.29826 21 9 H 1S -0.24702 0.04572 -0.02666 -0.02830 0.29839 22 10 H 1S 0.07518 -0.20604 -0.01960 0.03858 -0.28619 23 11 C 1S -0.01086 0.00311 -0.20496 -0.02542 0.01611 24 1PX 0.00033 -0.01143 0.07070 -0.17221 -0.00039 25 1PY 0.02361 0.00188 0.62737 -0.01930 0.01642 26 1PZ -0.00048 -0.00452 -0.02510 -0.39955 -0.04769 27 12 C 1S 0.01090 0.00311 0.20528 -0.02445 0.01630 28 1PX -0.00017 -0.01140 -0.06570 -0.17210 -0.00054 29 1PY 0.02359 -0.00186 0.62758 0.02332 -0.01599 30 1PZ 0.00051 -0.00454 0.02694 -0.39909 -0.04760 31 13 H 1S -0.00329 -0.00745 -0.16596 -0.36624 -0.06335 32 14 H 1S -0.00912 0.00535 -0.16656 0.41223 0.02790 33 15 H 1S 0.00904 0.00535 0.16447 0.41264 0.02794 34 16 H 1S 0.00329 -0.00750 0.16742 -0.36521 -0.06323 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.35205 -0.34063 -0.00697 -0.07383 0.15221 2 1PX -0.24873 0.13142 -0.05812 0.04268 0.07950 3 1PY 0.03217 -0.05568 0.03308 0.00465 0.28354 4 1PZ -0.17403 0.15563 -0.08033 0.07046 0.10126 5 2 C 1S 0.35214 0.34019 -0.00562 0.07371 -0.15056 6 1PX 0.24872 -0.13165 -0.05858 -0.04250 -0.07779 7 1PY 0.03037 -0.05494 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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 0.86535 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11898 24 1PX 0.00000 0.00000 0.00000 1.02289 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02270 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 1.11572 27 12 C 1S 0.00000 1.11901 28 1PX 0.00000 0.00000 1.02280 29 1PY 0.00000 0.00000 0.00000 1.02282 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11574 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 0.86255 33 15 H 1S 0.00000 0.00000 0.86256 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.10055 2 1PX 1.00972 3 1PY 0.99287 4 1PZ 1.05065 5 2 C 1S 1.10057 6 1PX 1.00941 7 1PY 0.99330 8 1PZ 1.05074 9 3 H 1S 0.86251 10 4 H 1S 0.86249 11 5 C 1S 1.12396 12 1PX 0.98530 13 1PY 1.08810 14 1PZ 1.07121 15 6 C 1S 1.12396 16 1PX 0.98508 17 1PY 1.08815 18 1PZ 1.07114 19 7 H 1S 0.85078 20 8 H 1S 0.86533 21 9 H 1S 0.86535 22 10 H 1S 0.85080 23 11 C 1S 1.11898 24 1PX 1.02289 25 1PY 1.02270 26 1PZ 1.11572 27 12 C 1S 1.11901 28 1PX 1.02280 29 1PY 1.02282 30 1PZ 1.11574 31 13 H 1S 0.85615 32 14 H 1S 0.86255 33 15 H 1S 0.86256 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153791 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154018 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862506 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862490 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268323 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850780 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865329 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865351 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850799 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280293 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280361 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.856147 0.000000 0.000000 0.000000 14 H 0.000000 0.862549 0.000000 0.000000 15 H 0.000000 0.000000 0.862556 0.000000 16 H 0.000000 0.000000 0.000000 0.856136 Mulliken charges: 1 1 C -0.153791 2 C -0.154018 3 H 0.137494 4 H 0.137510 5 C -0.268572 6 C -0.268323 7 H 0.149220 8 H 0.134671 9 H 0.134649 10 H 0.149201 11 C -0.280293 12 C -0.280361 13 H 0.143853 14 H 0.137451 15 H 0.137444 16 H 0.143864 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016297 2 C -0.016507 5 C 0.015320 6 C 0.015527 11 C 0.001011 12 C 0.000947 APT charges: 1 1 C -0.153791 2 C -0.154018 3 H 0.137494 4 H 0.137510 5 C -0.268572 6 C -0.268323 7 H 0.149220 8 H 0.134671 9 H 0.134649 10 H 0.149201 11 C -0.280293 12 C -0.280361 13 H 0.143853 14 H 0.137451 15 H 0.137444 16 H 0.143864 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016297 2 C -0.016507 5 C 0.015320 6 C 0.015527 11 C 0.001011 12 C 0.000947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5320 Y= -0.0010 Z= 0.1477 Tot= 0.5521 N-N= 1.440477503258D+02 E-N=-2.461453072855D+02 KE=-2.102714375386D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057671 -1.075219 2 O -0.952683 -0.971443 3 O -0.926232 -0.941276 4 O -0.805957 -0.818316 5 O -0.751855 -0.777573 6 O -0.656483 -0.680195 7 O -0.619264 -0.613093 8 O -0.588264 -0.586494 9 O -0.530475 -0.499577 10 O -0.512345 -0.489810 11 O -0.501749 -0.505157 12 O -0.462295 -0.453824 13 O -0.461053 -0.480593 14 O -0.440214 -0.447706 15 O -0.429241 -0.457700 16 O -0.327559 -0.360864 17 O -0.325323 -0.354733 18 V 0.017334 -0.260060 19 V 0.030660 -0.254566 20 V 0.098273 -0.218320 21 V 0.184946 -0.168047 22 V 0.193663 -0.188144 23 V 0.209697 -0.151708 24 V 0.210092 -0.237067 25 V 0.216295 -0.211583 26 V 0.218234 -0.178869 27 V 0.224918 -0.243721 28 V 0.229015 -0.244549 29 V 0.234956 -0.245845 30 V 0.238252 -0.189016 31 V 0.239731 -0.207081 32 V 0.244451 -0.201752 33 V 0.244615 -0.228602 34 V 0.249278 -0.209638 Total kinetic energy from orbitals=-2.102714375385D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.488 0.022 60.148 7.639 -0.030 24.966 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 0.000021329 -0.000044885 -0.000030592 2 6 0.000027047 0.000044328 -0.000026072 3 1 -0.000004318 -0.000002228 -0.000004537 4 1 0.000006434 0.000000120 0.000004093 5 6 -0.000043528 0.000009409 0.000024395 6 6 -0.000035798 -0.000022794 0.000025235 7 1 0.000005326 0.000001737 0.000011897 8 1 -0.000004122 -0.000001264 -0.000000557 9 1 0.000003167 -0.000002920 0.000001477 10 1 0.000012674 0.000000600 0.000003919 11 6 -0.000009778 -0.000042099 -0.000004744 12 6 0.000022979 0.000060130 -0.000000960 13 1 0.000001659 -0.000000955 -0.000004209 14 1 -0.000000558 -0.000001654 0.000002447 15 1 -0.000004411 0.000000561 -0.000001088 16 1 0.000001898 0.000001914 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060130 RMS 0.000019570 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048814 RMS 0.000009833 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 --- -0.10201 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04302 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06244 0.07167 0.08995 0.10733 Eigenvalues --- 0.11016 0.12589 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26064 0.26621 0.27253 0.27336 Eigenvalues --- 0.27570 0.27905 0.28108 0.40489 0.56169 Eigenvalues --- 0.56711 0.64389 Eigenvectors required to have negative eigenvalues: R11 R8 R12 R1 D43 1 0.59279 0.59248 -0.16023 0.15738 -0.15622 D39 D12 D5 R5 R3 1 0.15616 0.13977 -0.13971 -0.13646 -0.13634 RFO step: Lambda0=1.081784111D-08 Lambda=-8.28934569D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031861 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66663 -0.00002 0.00000 -0.00003 -0.00003 2.66661 R2 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R3 2.60727 0.00005 0.00000 0.00011 0.00011 2.60738 R4 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R5 2.60738 0.00004 0.00000 0.00000 0.00000 2.60738 R6 2.05137 0.00001 0.00000 0.00004 0.00004 2.05141 R7 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R8 3.99715 -0.00002 0.00000 -0.00089 -0.00089 3.99626 R9 2.04457 0.00000 0.00000 -0.00003 -0.00003 2.04454 R10 2.05145 0.00000 0.00000 -0.00004 -0.00004 2.05141 R11 3.99491 0.00001 0.00000 0.00135 0.00135 3.99626 R12 2.61110 0.00005 0.00000 0.00004 0.00004 2.61114 R13 2.04723 0.00000 0.00000 -0.00003 -0.00003 2.04720 R14 2.04623 0.00000 0.00000 -0.00004 -0.00004 2.04619 R15 2.04616 0.00000 0.00000 0.00003 0.00003 2.04619 R16 2.04717 0.00000 0.00000 0.00003 0.00003 2.04720 A1 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A2 2.10686 0.00001 0.00000 -0.00002 -0.00002 2.10684 A3 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A4 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A5 2.10686 0.00000 0.00000 -0.00001 -0.00001 2.10684 A6 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A7 2.12527 0.00000 0.00000 -0.00006 -0.00006 2.12521 A8 2.11116 0.00000 0.00000 -0.00004 -0.00004 2.11113 A9 1.74402 -0.00001 0.00000 -0.00001 -0.00001 1.74401 A10 1.97864 0.00000 0.00000 -0.00003 -0.00003 1.97862 A11 1.52478 0.00002 0.00000 0.00059 0.00059 1.52537 A12 1.78159 -0.00001 0.00000 -0.00025 -0.00025 1.78134 A13 2.11105 0.00000 0.00000 0.00007 0.00007 2.11113 A14 2.12519 0.00000 0.00000 0.00001 0.00001 2.12521 A15 1.74432 -0.00001 0.00000 -0.00031 -0.00031 1.74401 A16 1.97855 0.00000 0.00000 0.00007 0.00007 1.97862 A17 1.78118 0.00001 0.00000 0.00016 0.00016 1.78134 A18 1.52560 0.00001 0.00000 -0.00023 -0.00023 1.52537 A19 1.91796 0.00000 0.00000 -0.00006 -0.00006 1.91790 A20 1.57245 0.00000 0.00000 -0.00036 -0.00036 1.57209 A21 1.56423 0.00000 0.00000 -0.00023 -0.00023 1.56401 A22 2.10567 0.00000 0.00000 0.00007 0.00007 2.10574 A23 2.11003 0.00000 0.00000 0.00010 0.00010 2.11013 A24 1.99315 0.00000 0.00000 0.00010 0.00010 1.99325 A25 1.91791 0.00000 0.00000 -0.00001 -0.00001 1.91790 A26 1.56384 0.00000 0.00000 0.00016 0.00016 1.56401 A27 1.57185 0.00000 0.00000 0.00024 0.00024 1.57209 A28 2.11020 0.00000 0.00000 -0.00007 -0.00007 2.11013 A29 2.10579 0.00000 0.00000 -0.00005 -0.00005 2.10574 A30 1.99328 0.00000 0.00000 -0.00003 -0.00003 1.99325 D1 -0.00035 0.00000 0.00000 0.00035 0.00035 0.00000 D2 -2.96283 0.00000 0.00000 0.00022 0.00022 -2.96261 D3 2.96236 0.00000 0.00000 0.00025 0.00025 2.96261 D4 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D5 0.58416 0.00000 0.00000 0.00009 0.00009 0.58425 D6 -2.97132 0.00000 0.00000 -0.00027 -0.00027 -2.97159 D7 -1.04009 -0.00001 0.00000 -0.00060 -0.00060 -1.04069 D8 -2.73952 0.00000 0.00000 -0.00001 -0.00001 -2.73953 D9 -0.01181 0.00000 0.00000 -0.00038 -0.00038 -0.01219 D10 1.91942 -0.00001 0.00000 -0.00071 -0.00071 1.91871 D11 2.97183 0.00000 0.00000 -0.00023 -0.00023 2.97159 D12 -0.58448 -0.00001 0.00000 0.00023 0.00023 -0.58425 D13 1.04093 0.00000 0.00000 -0.00024 -0.00024 1.04069 D14 0.01256 0.00000 0.00000 -0.00037 -0.00037 0.01219 D15 2.73944 -0.00001 0.00000 0.00009 0.00009 2.73953 D16 -1.91834 0.00000 0.00000 -0.00038 -0.00038 -1.91871 D17 0.90838 0.00000 0.00000 0.00044 0.00044 0.90882 D18 3.05401 0.00000 0.00000 0.00043 0.00043 3.05445 D19 -1.23589 0.00000 0.00000 0.00040 0.00040 -1.23549 D20 -1.21748 0.00000 0.00000 0.00040 0.00040 -1.21709 D21 0.92815 0.00000 0.00000 0.00039 0.00039 0.92854 D22 2.92143 0.00000 0.00000 0.00035 0.00035 2.92179 D23 3.08755 0.00000 0.00000 0.00031 0.00031 3.08785 D24 -1.05001 0.00000 0.00000 0.00030 0.00030 -1.04971 D25 0.94327 0.00000 0.00000 0.00027 0.00027 0.94354 D26 -0.90899 0.00000 0.00000 0.00017 0.00017 -0.90882 D27 1.23541 0.00000 0.00000 0.00008 0.00008 1.23549 D28 -3.05462 0.00000 0.00000 0.00018 0.00018 -3.05445 D29 -3.08801 0.00000 0.00000 0.00015 0.00015 -3.08785 D30 -0.94360 0.00000 0.00000 0.00006 0.00006 -0.94354 D31 1.04955 0.00000 0.00000 0.00016 0.00016 1.04971 D32 1.21696 0.00000 0.00000 0.00013 0.00013 1.21709 D33 -2.92182 0.00000 0.00000 0.00003 0.00003 -2.92179 D34 -0.92867 0.00000 0.00000 0.00013 0.00013 -0.92854 D35 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D36 -1.77997 0.00000 0.00000 -0.00046 -0.00046 -1.78043 D37 1.78849 0.00000 0.00000 -0.00003 -0.00003 1.78847 D38 -1.78864 0.00000 0.00000 0.00017 0.00017 -1.78847 D39 2.71429 0.00000 0.00000 0.00000 0.00000 2.71429 D40 -0.00044 0.00000 0.00000 0.00044 0.00044 0.00000 D41 1.78100 0.00000 0.00000 -0.00057 -0.00057 1.78043 D42 0.00074 0.00000 0.00000 -0.00074 -0.00074 0.00000 D43 -2.71399 0.00000 0.00000 -0.00030 -0.00030 -2.71429 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001163 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-3.603781D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3797 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3798 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0855 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0819 -DE/DX = 0.0 ! ! R8 R(5,12) 2.1152 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(6,10) 1.0856 -DE/DX = 0.0 ! ! R11 R(6,11) 2.114 -DE/DX = 0.0 ! ! R12 R(11,12) 1.3817 -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) 118.3412 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7145 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.1412 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.3408 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.7139 -DE/DX = 0.0 ! ! A6 A(4,2,6) 120.14 -DE/DX = 0.0 ! ! A7 A(1,5,7) 121.7688 -DE/DX = 0.0 ! ! A8 A(1,5,8) 120.9608 -DE/DX = 0.0 ! ! A9 A(1,5,12) 99.9248 -DE/DX = 0.0 ! ! A10 A(7,5,8) 113.3679 -DE/DX = 0.0 ! ! A11 A(7,5,12) 87.3633 -DE/DX = 0.0 ! ! A12 A(8,5,12) 102.0777 -DE/DX = 0.0 ! ! A13 A(2,6,9) 120.9545 -DE/DX = 0.0 ! ! A14 A(2,6,10) 121.7647 -DE/DX = 0.0 ! ! A15 A(2,6,11) 99.9423 -DE/DX = 0.0 ! ! A16 A(9,6,10) 113.3625 -DE/DX = 0.0 ! ! A17 A(9,6,11) 102.0542 -DE/DX = 0.0 ! ! A18 A(10,6,11) 87.4104 -DE/DX = 0.0 ! ! A19 A(6,11,12) 109.8909 -DE/DX = 0.0 ! ! A20 A(6,11,13) 90.0946 -DE/DX = 0.0 ! ! A21 A(6,11,14) 89.6239 -DE/DX = 0.0 ! ! A22 A(12,11,13) 120.646 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.896 -DE/DX = 0.0 ! ! A24 A(13,11,14) 114.1991 -DE/DX = 0.0 ! ! A25 A(5,12,11) 109.8879 -DE/DX = 0.0 ! ! A26 A(5,12,15) 89.6016 -DE/DX = 0.0 ! ! A27 A(5,12,16) 90.0602 -DE/DX = 0.0 ! ! A28 A(11,12,15) 120.9055 -DE/DX = 0.0 ! ! A29 A(11,12,16) 120.6531 -DE/DX = 0.0 ! ! A30 A(15,12,16) 114.2064 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0203 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -169.7579 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 169.731 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0066 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) 33.4698 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) -170.2441 -DE/DX = 0.0 ! ! D7 D(2,1,5,12) -59.5927 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -156.9628 -DE/DX = 0.0 ! ! D9 D(3,1,5,8) -0.6767 -DE/DX = 0.0 ! ! D10 D(3,1,5,12) 109.9747 -DE/DX = 0.0 ! ! D11 D(1,2,6,9) 170.2731 -DE/DX = 0.0 ! ! D12 D(1,2,6,10) -33.4881 -DE/DX = 0.0 ! ! D13 D(1,2,6,11) 59.6409 -DE/DX = 0.0 ! ! D14 D(4,2,6,9) 0.7195 -DE/DX = 0.0 ! ! D15 D(4,2,6,10) 156.9584 -DE/DX = 0.0 ! ! D16 D(4,2,6,11) -109.9127 -DE/DX = 0.0 ! ! D17 D(1,5,12,11) 52.0464 -DE/DX = 0.0 ! ! D18 D(1,5,12,15) 174.9821 -DE/DX = 0.0 ! ! D19 D(1,5,12,16) -70.8113 -DE/DX = 0.0 ! ! D20 D(7,5,12,11) -69.7566 -DE/DX = 0.0 ! ! D21 D(7,5,12,15) 53.1791 -DE/DX = 0.0 ! ! D22 D(7,5,12,16) 167.3857 -DE/DX = 0.0 ! ! D23 D(8,5,12,11) 176.9033 -DE/DX = 0.0 ! ! D24 D(8,5,12,15) -60.161 -DE/DX = 0.0 ! ! D25 D(8,5,12,16) 54.0456 -DE/DX = 0.0 ! ! D26 D(2,6,11,12) -52.0815 -DE/DX = 0.0 ! ! D27 D(2,6,11,13) 70.784 -DE/DX = 0.0 ! ! D28 D(2,6,11,14) -175.017 -DE/DX = 0.0 ! ! D29 D(9,6,11,12) -176.9298 -DE/DX = 0.0 ! ! D30 D(9,6,11,13) -54.0642 -DE/DX = 0.0 ! ! D31 D(9,6,11,14) 60.1348 -DE/DX = 0.0 ! ! D32 D(10,6,11,12) 69.7266 -DE/DX = 0.0 ! ! D33 D(10,6,11,13) -167.4078 -DE/DX = 0.0 ! ! D34 D(10,6,11,14) -53.2088 -DE/DX = 0.0 ! ! D35 D(6,11,12,5) 0.0169 -DE/DX = 0.0 ! ! D36 D(6,11,12,15) -101.9845 -DE/DX = 0.0 ! ! D37 D(6,11,12,16) 102.4732 -DE/DX = 0.0 ! ! D38 D(13,11,12,5) -102.4814 -DE/DX = 0.0 ! ! D39 D(13,11,12,15) 155.5172 -DE/DX = 0.0 ! ! D40 D(13,11,12,16) -0.0252 -DE/DX = 0.0 ! ! D41 D(14,11,12,5) 102.0439 -DE/DX = 0.0 ! ! D42 D(14,11,12,15) 0.0424 -DE/DX = 0.0 ! ! D43 D(14,11,12,16) -155.4999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262918 0.701219 -0.285002 2 6 0 1.257662 -0.709892 -0.284936 3 1 0 1.851313 1.216288 -1.043876 4 1 0 1.841932 -1.229389 -1.043966 5 6 0 0.384787 1.409232 0.509479 6 6 0 0.374332 -1.411287 0.509750 7 1 0 0.067515 1.040501 1.479926 8 1 0 0.274931 2.480013 0.400401 9 1 0 0.256900 -2.481323 0.401019 10 1 0 0.060189 -1.040167 1.480350 11 6 0 -1.458679 -0.686123 -0.253967 12 6 0 -1.454190 0.695604 -0.254051 13 1 0 -1.297132 -1.238923 -1.171546 14 1 0 -1.988353 -1.240365 0.510727 15 1 0 -1.979614 1.253503 0.510864 16 1 0 -1.288668 1.247331 -1.171534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411121 0.000000 3 H 1.089676 2.153736 0.000000 4 H 2.153725 1.089667 2.445695 0.000000 5 C 1.379709 2.425632 2.144956 3.390986 0.000000 6 C 2.425675 1.379765 3.391073 2.144987 2.820538 7 H 2.158488 2.755914 3.095547 3.830272 1.085537 8 H 2.147092 3.407483 2.483529 4.278008 1.081914 9 H 3.407531 2.147097 4.278107 2.483475 3.894167 10 H 2.755984 2.158531 3.830330 3.095575 2.654715 11 C 3.054958 2.716622 3.898611 3.437044 2.893394 12 C 2.717290 3.054589 3.438210 3.897946 2.115202 13 H 3.332262 2.755526 3.994630 3.141670 3.559132 14 H 3.869586 3.383947 4.816116 4.133797 3.556987 15 H 3.384145 3.868872 4.134562 4.815232 2.369524 16 H 2.755861 3.331752 3.142728 3.993879 2.377492 6 7 8 9 10 6 C 0.000000 7 H 2.654551 0.000000 8 H 3.894105 1.811240 0.000000 9 H 1.081938 3.688245 4.961369 0.000000 10 H 1.085578 2.080681 3.688370 1.811237 0.000000 11 C 2.114014 2.883901 3.668517 2.568066 2.332416 12 C 2.892382 2.332641 2.569491 3.667398 2.883469 13 H 2.377027 3.753444 4.332769 2.536047 2.985695 14 H 2.368860 3.219983 4.356127 2.567718 2.275252 15 H 3.555583 2.274904 2.568950 4.354651 3.218947 16 H 3.558164 2.985339 2.536795 4.331808 3.752939 11 12 13 14 15 11 C 0.000000 12 C 1.381734 0.000000 13 H 1.083345 2.146825 0.000000 14 H 1.082818 2.148998 1.818744 0.000000 15 H 2.149067 1.082782 3.083581 2.493883 0.000000 16 H 2.146876 1.083317 2.486268 3.083536 1.818765 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262917 -0.701221 -0.285002 2 6 0 -1.257663 0.709890 -0.284936 3 1 0 -1.851312 -1.216290 -1.043876 4 1 0 -1.841933 1.229387 -1.043966 5 6 0 -0.384786 -1.409233 0.509479 6 6 0 -0.374334 1.411286 0.509750 7 1 0 -0.067514 -1.040501 1.479926 8 1 0 -0.274929 -2.480014 0.400401 9 1 0 -0.256903 2.481322 0.401019 10 1 0 -0.060190 1.040167 1.480350 11 6 0 1.458678 0.686124 -0.253967 12 6 0 1.454191 -0.695603 -0.254051 13 1 0 1.297131 1.238924 -1.171546 14 1 0 1.988352 1.240367 0.510727 15 1 0 1.979615 -1.253501 0.510864 16 1 0 1.288669 -1.247330 -1.171534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993524 3.8662812 2.4556037 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RPM6|ZDO|C6H10|VH14|20-Mar-2017|0|| # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint||Title Card Required||0,1|C,1.262918,0.701219, -0.285002|C,1.257662,-0.709892,-0.284936|H,1.851313,1.216288,-1.043876 |H,1.841932,-1.229389,-1.043966|C,0.384787,1.409232,0.509479|C,0.37433 2,-1.411287,0.50975|H,0.067515,1.040501,1.479926|H,0.274931,2.480013,0 .400401|H,0.2569,-2.481323,0.401019|H,0.060189,-1.040167,1.48035|C,-1. 458679,-0.686123,-0.253967|C,-1.45419,0.695604,-0.254051|H,-1.297132,- 1.238923,-1.171546|H,-1.988353,-1.240365,0.510727|H,-1.979614,1.253503 ,0.510864|H,-1.288668,1.247331,-1.171534||Version=EM64W-G09RevD.01|Sta te=1-A|HF=0.1128602|RMSD=3.223e-009|RMSF=1.957e-005|Dipole=-0.2093131, 0.0003879,0.0581026|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C6H10)]||@ In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 20 16:25:28 2017. 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: "\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\opt-ts-pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.262918,0.701219,-0.285002 C,0,1.257662,-0.709892,-0.284936 H,0,1.851313,1.216288,-1.043876 H,0,1.841932,-1.229389,-1.043966 C,0,0.384787,1.409232,0.509479 C,0,0.374332,-1.411287,0.50975 H,0,0.067515,1.040501,1.479926 H,0,0.274931,2.480013,0.400401 H,0,0.2569,-2.481323,0.401019 H,0,0.060189,-1.040167,1.48035 C,0,-1.458679,-0.686123,-0.253967 C,0,-1.45419,0.695604,-0.254051 H,0,-1.297132,-1.238923,-1.171546 H,0,-1.988353,-1.240365,0.510727 H,0,-1.979614,1.253503,0.510864 H,0,-1.288668,1.247331,-1.171534 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3797 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.3798 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0855 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0819 calculate D2E/DX2 analytically ! ! R8 R(5,12) 2.1152 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(6,11) 2.114 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.3817 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) 118.3412 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7145 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.1412 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.3408 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.7139 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 120.14 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 121.7688 calculate D2E/DX2 analytically ! ! A8 A(1,5,8) 120.9608 calculate D2E/DX2 analytically ! ! A9 A(1,5,12) 99.9248 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 113.3679 calculate D2E/DX2 analytically ! ! A11 A(7,5,12) 87.3633 calculate D2E/DX2 analytically ! ! A12 A(8,5,12) 102.0777 calculate D2E/DX2 analytically ! ! A13 A(2,6,9) 120.9545 calculate D2E/DX2 analytically ! ! A14 A(2,6,10) 121.7647 calculate D2E/DX2 analytically ! ! A15 A(2,6,11) 99.9423 calculate D2E/DX2 analytically ! ! A16 A(9,6,10) 113.3625 calculate D2E/DX2 analytically ! ! A17 A(9,6,11) 102.0542 calculate D2E/DX2 analytically ! ! A18 A(10,6,11) 87.4104 calculate D2E/DX2 analytically ! ! A19 A(6,11,12) 109.8909 calculate D2E/DX2 analytically ! ! A20 A(6,11,13) 90.0946 calculate D2E/DX2 analytically ! ! A21 A(6,11,14) 89.6239 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 120.646 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.896 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 114.1991 calculate D2E/DX2 analytically ! ! A25 A(5,12,11) 109.8879 calculate D2E/DX2 analytically ! ! A26 A(5,12,15) 89.6016 calculate D2E/DX2 analytically ! ! A27 A(5,12,16) 90.0602 calculate D2E/DX2 analytically ! ! A28 A(11,12,15) 120.9055 calculate D2E/DX2 analytically ! ! A29 A(11,12,16) 120.6531 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 114.2064 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0203 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -169.7579 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 169.731 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.0066 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,7) 33.4698 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,8) -170.2441 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,12) -59.5927 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) -156.9628 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,8) -0.6767 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,12) 109.9747 calculate D2E/DX2 analytically ! ! D11 D(1,2,6,9) 170.2731 calculate D2E/DX2 analytically ! ! D12 D(1,2,6,10) -33.4881 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,11) 59.6409 calculate D2E/DX2 analytically ! ! D14 D(4,2,6,9) 0.7195 calculate D2E/DX2 analytically ! ! D15 D(4,2,6,10) 156.9584 calculate D2E/DX2 analytically ! ! D16 D(4,2,6,11) -109.9127 calculate D2E/DX2 analytically ! ! D17 D(1,5,12,11) 52.0464 calculate D2E/DX2 analytically ! ! D18 D(1,5,12,15) 174.9821 calculate D2E/DX2 analytically ! ! D19 D(1,5,12,16) -70.8113 calculate D2E/DX2 analytically ! ! D20 D(7,5,12,11) -69.7566 calculate D2E/DX2 analytically ! ! D21 D(7,5,12,15) 53.1791 calculate D2E/DX2 analytically ! ! D22 D(7,5,12,16) 167.3857 calculate D2E/DX2 analytically ! ! D23 D(8,5,12,11) 176.9033 calculate D2E/DX2 analytically ! ! D24 D(8,5,12,15) -60.161 calculate D2E/DX2 analytically ! ! D25 D(8,5,12,16) 54.0456 calculate D2E/DX2 analytically ! ! D26 D(2,6,11,12) -52.0815 calculate D2E/DX2 analytically ! ! D27 D(2,6,11,13) 70.784 calculate D2E/DX2 analytically ! ! D28 D(2,6,11,14) -175.017 calculate D2E/DX2 analytically ! ! D29 D(9,6,11,12) -176.9298 calculate D2E/DX2 analytically ! ! D30 D(9,6,11,13) -54.0642 calculate D2E/DX2 analytically ! ! D31 D(9,6,11,14) 60.1348 calculate D2E/DX2 analytically ! ! D32 D(10,6,11,12) 69.7266 calculate D2E/DX2 analytically ! ! D33 D(10,6,11,13) -167.4078 calculate D2E/DX2 analytically ! ! D34 D(10,6,11,14) -53.2088 calculate D2E/DX2 analytically ! ! D35 D(6,11,12,5) 0.0169 calculate D2E/DX2 analytically ! ! D36 D(6,11,12,15) -101.9845 calculate D2E/DX2 analytically ! ! D37 D(6,11,12,16) 102.4732 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,5) -102.4814 calculate D2E/DX2 analytically ! ! D39 D(13,11,12,15) 155.5172 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,16) -0.0252 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,5) 102.0439 calculate D2E/DX2 analytically ! ! D42 D(14,11,12,15) 0.0424 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,16) -155.4999 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 1.262918 0.701219 -0.285002 2 6 0 1.257662 -0.709892 -0.284936 3 1 0 1.851313 1.216288 -1.043876 4 1 0 1.841932 -1.229389 -1.043966 5 6 0 0.384787 1.409232 0.509479 6 6 0 0.374332 -1.411287 0.509750 7 1 0 0.067515 1.040501 1.479926 8 1 0 0.274931 2.480013 0.400401 9 1 0 0.256900 -2.481323 0.401019 10 1 0 0.060189 -1.040167 1.480350 11 6 0 -1.458679 -0.686123 -0.253967 12 6 0 -1.454190 0.695604 -0.254051 13 1 0 -1.297132 -1.238923 -1.171546 14 1 0 -1.988353 -1.240365 0.510727 15 1 0 -1.979614 1.253503 0.510864 16 1 0 -1.288668 1.247331 -1.171534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411121 0.000000 3 H 1.089676 2.153736 0.000000 4 H 2.153725 1.089667 2.445695 0.000000 5 C 1.379709 2.425632 2.144956 3.390986 0.000000 6 C 2.425675 1.379765 3.391073 2.144987 2.820538 7 H 2.158488 2.755914 3.095547 3.830272 1.085537 8 H 2.147092 3.407483 2.483529 4.278008 1.081914 9 H 3.407531 2.147097 4.278107 2.483475 3.894167 10 H 2.755984 2.158531 3.830330 3.095575 2.654715 11 C 3.054958 2.716622 3.898611 3.437044 2.893394 12 C 2.717290 3.054589 3.438210 3.897946 2.115202 13 H 3.332262 2.755526 3.994630 3.141670 3.559132 14 H 3.869586 3.383947 4.816116 4.133797 3.556987 15 H 3.384145 3.868872 4.134562 4.815232 2.369524 16 H 2.755861 3.331752 3.142728 3.993879 2.377492 6 7 8 9 10 6 C 0.000000 7 H 2.654551 0.000000 8 H 3.894105 1.811240 0.000000 9 H 1.081938 3.688245 4.961369 0.000000 10 H 1.085578 2.080681 3.688370 1.811237 0.000000 11 C 2.114014 2.883901 3.668517 2.568066 2.332416 12 C 2.892382 2.332641 2.569491 3.667398 2.883469 13 H 2.377027 3.753444 4.332769 2.536047 2.985695 14 H 2.368860 3.219983 4.356127 2.567718 2.275252 15 H 3.555583 2.274904 2.568950 4.354651 3.218947 16 H 3.558164 2.985339 2.536795 4.331808 3.752939 11 12 13 14 15 11 C 0.000000 12 C 1.381734 0.000000 13 H 1.083345 2.146825 0.000000 14 H 1.082818 2.148998 1.818744 0.000000 15 H 2.149067 1.082782 3.083581 2.493883 0.000000 16 H 2.146876 1.083317 2.486268 3.083536 1.818765 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262917 -0.701221 -0.285002 2 6 0 -1.257663 0.709890 -0.284936 3 1 0 -1.851312 -1.216290 -1.043876 4 1 0 -1.841933 1.229387 -1.043966 5 6 0 -0.384786 -1.409233 0.509479 6 6 0 -0.374334 1.411286 0.509750 7 1 0 -0.067514 -1.040501 1.479926 8 1 0 -0.274929 -2.480014 0.400401 9 1 0 -0.256903 2.481322 0.401019 10 1 0 -0.060190 1.040167 1.480350 11 6 0 1.458678 0.686124 -0.253967 12 6 0 1.454191 -0.695603 -0.254051 13 1 0 1.297131 1.238924 -1.171546 14 1 0 1.988352 1.240367 0.510727 15 1 0 1.979615 -1.253501 0.510864 16 1 0 1.288669 -1.247330 -1.171534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993524 3.8662812 2.4556037 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.386568100511 -1.325114808229 -0.538575850568 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.376638387164 1.341498534881 -0.538451128643 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 H3 Shell 3 S 6 bf 9 - 9 -3.498472527614 -2.298455278260 -1.972639879935 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 H4 Shell 4 S 6 bf 10 - 10 -3.480749664113 2.323204479099 -1.972809955287 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -0.727139653432 -2.663063804508 0.962775657213 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 15 - 18 -0.707387937884 2.666944677999 0.963287772995 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -0.127583165981 -1.966262593616 2.796654713694 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.519539860268 -4.686546433604 0.756648110091 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 -0.485475656338 4.689019893955 0.757815960841 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 -0.113742994590 1.965630113792 2.797455957574 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 2.756502231626 1.296586807212 -0.479928200034 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 2.748021882266 -1.314498821749 -0.480086937029 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 2.451221591328 2.341227105833 -2.213901215321 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 3.757439975881 2.343953407223 0.965134035427 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 3.740930408329 -2.368774140984 0.965392927907 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 2.435231683963 -2.357112067074 -2.213878538607 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 144.0477503258 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: "\\icnas4.cc.ic.ac.uk\vh14\Desktop\TS-COMPUTATIONAL\exercise 1\opt-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860215722 A.U. after 2 cycles NFock= 1 Conv=0.26D-09 -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=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.40D-04 Max=8.90D-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=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.47D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.65D-07 Max=2.83D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=6.97D-08 Max=9.29D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.78D-08 Max=1.71D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.59D-09 Max=1.30D-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 -- -1.05767 -0.95268 -0.92623 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65648 -0.61926 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32756 -0.32532 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95268 -0.92623 -0.80596 -0.75185 1 1 C 1S 0.42070 -0.30448 -0.28750 -0.26952 0.18332 2 1PX 0.08943 0.01544 -0.08241 0.14918 -0.01656 3 1PY 0.06819 -0.06920 0.20503 -0.20458 -0.12107 4 1PZ 0.05898 -0.01171 -0.06466 0.17734 0.00857 5 2 C 1S 0.42077 -0.30366 0.28817 -0.26971 -0.18315 6 1PX 0.08896 0.01623 0.08384 0.15066 0.01549 7 1PY -0.06880 0.06967 0.20427 0.20333 -0.12125 8 1PZ 0.05899 -0.01152 0.06470 0.17736 -0.00884 9 3 H 1S 0.13869 -0.12384 -0.13503 -0.18300 0.11924 10 4 H 1S 0.13872 -0.12346 0.13533 -0.18310 -0.11902 11 5 C 1S 0.34926 -0.09005 -0.47049 0.36873 0.04118 12 1PX -0.04113 0.11774 0.05592 0.05816 -0.16472 13 1PY 0.09862 -0.04025 0.01092 -0.08518 0.02362 14 1PZ -0.05780 0.03557 0.05751 0.12097 -0.05081 15 6 C 1S 0.34947 -0.08862 0.47067 0.36860 -0.04146 16 1PX -0.04180 0.11799 -0.05615 0.05883 0.16494 17 1PY -0.09829 0.03940 0.01132 0.08475 0.02254 18 1PZ -0.05785 0.03537 -0.05759 0.12105 0.05059 19 7 H 1S 0.16151 -0.00800 -0.17526 0.23629 -0.03417 20 8 H 1S 0.12140 -0.01664 -0.22677 0.21654 -0.00738 21 9 H 1S 0.12151 -0.01596 0.22683 0.21649 0.00734 22 10 H 1S 0.16157 -0.00748 0.17523 0.23627 0.03384 23 11 C 1S 0.27715 0.50632 0.11856 -0.12786 0.40898 24 1PX -0.04615 0.04437 -0.03266 -0.05714 0.03795 25 1PY -0.06268 -0.14404 0.08554 0.08347 0.27828 26 1PZ 0.01257 -0.00510 0.01097 0.06224 -0.00322 27 12 C 1S 0.27702 0.50597 -0.12017 -0.12820 -0.40897 28 1PX -0.04570 0.04535 0.03298 -0.05766 -0.03595 29 1PY 0.06306 0.14399 0.08481 -0.08287 0.27856 30 1PZ 0.01256 -0.00510 -0.01089 0.06218 0.00316 31 13 H 1S 0.11897 0.19674 0.08176 -0.05934 0.27194 32 14 H 1S 0.11326 0.21080 0.07900 -0.01894 0.28968 33 15 H 1S 0.11320 0.21055 -0.07967 -0.01915 -0.28970 34 16 H 1S 0.11890 0.19649 -0.08239 -0.05952 -0.27194 6 7 8 9 10 O O O O O Eigenvalues -- -0.65648 -0.61926 -0.58826 -0.53047 -0.51235 1 1 C 1S 0.28058 0.00144 0.02496 -0.01983 -0.01997 2 1PX -0.07114 -0.13139 -0.20751 -0.18537 -0.14096 3 1PY -0.16626 -0.29677 0.03882 0.28683 -0.05466 4 1PZ -0.11732 -0.23166 -0.13225 -0.15998 -0.07144 5 2 C 1S -0.28058 0.00129 0.02516 -0.01992 -0.01961 6 1PX 0.06981 -0.12913 -0.20789 -0.18751 -0.13975 7 1PY -0.16696 0.29768 -0.03714 -0.28546 0.05568 8 1PZ 0.11747 -0.23156 -0.13237 -0.16007 -0.07035 9 3 H 1S 0.25955 0.24397 0.13824 0.04718 0.10260 10 4 H 1S -0.25964 0.24383 0.13845 0.04714 0.10191 11 5 C 1S -0.23983 0.06003 -0.00915 -0.00422 0.02863 12 1PX -0.14953 -0.01681 0.08282 0.24082 0.00995 13 1PY 0.11984 -0.34608 -0.09913 -0.04893 -0.05053 14 1PZ -0.25287 -0.15549 0.15883 0.30671 0.14758 15 6 C 1S 0.23977 0.06016 -0.00931 -0.00424 0.02892 16 1PX 0.15030 -0.01425 0.08345 0.24112 0.00981 17 1PY 0.11851 0.34634 0.09842 0.04738 0.04762 18 1PZ 0.25313 -0.15528 0.15877 0.30668 0.14835 19 7 H 1S -0.24386 -0.14813 0.10470 0.23686 0.10480 20 8 H 1S -0.18749 0.26305 0.05779 0.03516 0.03491 21 9 H 1S 0.18732 0.26320 0.05767 0.03534 0.03292 22 10 H 1S 0.24401 -0.14800 0.10457 0.23674 0.10595 23 11 C 1S -0.14385 0.01020 -0.00304 -0.02075 0.02213 24 1PX -0.03217 0.00589 0.20037 -0.10918 -0.11769 25 1PY -0.09357 0.09561 0.04402 0.19141 -0.56090 26 1PZ 0.04995 -0.13632 0.42615 -0.22195 -0.02982 27 12 C 1S 0.14383 0.01052 -0.00308 -0.02077 0.02200 28 1PX 0.03155 0.00534 0.20000 -0.11050 -0.11395 29 1PY -0.09381 -0.09582 -0.04535 -0.19065 0.56169 30 1PZ -0.04952 -0.13637 0.42617 -0.22207 -0.03010 31 13 H 1S -0.12490 0.11907 -0.24204 0.19877 -0.17008 32 14 H 1S -0.07759 -0.02129 0.28217 -0.07445 -0.25512 33 15 H 1S 0.07778 -0.02110 0.28213 -0.07451 -0.25535 34 16 H 1S 0.12466 0.11928 -0.24208 0.19883 -0.16992 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42924 1 1 C 1S 0.06362 -0.02300 0.06558 0.04698 0.02028 2 1PX 0.14244 0.28504 -0.25168 -0.04086 -0.14713 3 1PY 0.00324 0.18360 -0.02478 0.38728 0.00573 4 1PZ 0.20116 -0.27639 -0.20640 0.19817 -0.13760 5 2 C 1S -0.06374 -0.02320 -0.06558 0.04693 -0.02030 6 1PX -0.14318 0.28415 0.25078 -0.04357 0.14726 7 1PY 0.00487 -0.18579 -0.02603 -0.38697 0.00503 8 1PZ -0.20145 -0.27617 0.20689 0.19853 0.13743 9 3 H 1S -0.12664 -0.05420 0.27278 -0.22231 0.16201 10 4 H 1S 0.12723 -0.05461 -0.27248 -0.22268 -0.16180 11 5 C 1S 0.05080 0.00694 -0.05271 0.00574 -0.01050 12 1PX -0.08576 0.31263 0.11364 -0.07513 0.10631 13 1PY 0.48490 -0.04736 0.01107 -0.32952 0.05667 14 1PZ 0.11812 -0.22607 0.29493 -0.03728 0.23668 15 6 C 1S -0.05065 0.00709 0.05268 0.00575 0.01050 16 1PX 0.08917 0.31313 -0.11407 -0.07319 -0.10573 17 1PY 0.48446 0.04515 0.01166 0.33032 0.05715 18 1PZ -0.11720 -0.22668 -0.29445 -0.03753 -0.23680 19 7 H 1S 0.18696 -0.09103 0.20061 -0.15833 0.18453 20 8 H 1S -0.34731 0.08482 -0.05396 0.26961 -0.06270 21 9 H 1S 0.34740 0.08492 0.05362 0.26983 0.06245 22 10 H 1S -0.18640 -0.09148 -0.20030 -0.15866 -0.18449 23 11 C 1S -0.02229 -0.01002 0.00112 0.00352 0.00034 24 1PX -0.00060 -0.30366 -0.11900 0.16808 0.15844 25 1PY -0.00517 -0.03311 0.00230 -0.10924 0.00044 26 1PZ -0.04554 0.18933 -0.26992 -0.04917 0.37586 27 12 C 1S 0.02242 -0.01003 -0.00108 0.00361 -0.00035 28 1PX -0.00005 -0.30289 0.11927 0.16865 -0.15862 29 1PY -0.00188 0.03507 0.00139 0.10813 0.00150 30 1PZ 0.04545 0.18980 0.26973 -0.04925 -0.37570 31 13 H 1S 0.02397 -0.09155 0.19984 -0.03140 -0.27947 32 14 H 1S -0.03570 -0.02530 -0.20540 -0.00877 0.28242 33 15 H 1S 0.03426 -0.02466 0.20546 -0.00892 -0.28240 34 16 H 1S -0.02503 -0.09183 -0.19973 -0.03131 0.27938 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32532 0.01733 0.03066 0.09827 1 1 C 1S 0.00028 -0.00636 0.00420 0.01678 0.05366 2 1PX 0.21728 0.33507 -0.22767 -0.34455 -0.30353 3 1PY 0.03508 0.01948 -0.04646 -0.00822 -0.00173 4 1PZ -0.26342 -0.28869 0.20798 0.29354 0.29855 5 2 C 1S -0.00070 -0.00639 0.00430 -0.01677 -0.05371 6 1PX -0.19553 0.34808 -0.22999 0.34264 0.30367 7 1PY 0.03537 -0.02422 0.04825 -0.01036 -0.00402 8 1PZ 0.24465 -0.30449 0.21014 -0.29168 -0.29861 9 3 H 1S 0.05396 0.00503 0.03360 -0.01080 -0.00099 10 4 H 1S -0.05348 0.00828 0.03351 0.01116 0.00101 11 5 C 1S 0.05885 0.04261 0.08134 -0.01787 0.04916 12 1PX 0.46955 0.02081 0.48027 0.03233 0.34801 13 1PY 0.15961 0.03321 0.14308 -0.00592 0.09691 14 1PZ -0.26316 0.05081 -0.28374 -0.02281 -0.17983 15 6 C 1S -0.05615 0.04630 0.08127 0.01856 -0.04936 16 1PX -0.46589 0.04954 0.47923 -0.02809 -0.34788 17 1PY 0.16037 -0.04336 -0.14632 -0.00696 0.09955 18 1PZ 0.26554 0.03428 -0.28366 0.02025 0.18010 19 7 H 1S 0.00968 0.09684 -0.01169 -0.07281 -0.01733 20 8 H 1S -0.04160 -0.00751 -0.00706 -0.00181 0.02129 21 9 H 1S 0.04101 -0.00994 -0.00712 0.00189 -0.02130 22 10 H 1S -0.00353 0.09725 -0.01232 0.07275 0.01731 23 11 C 1S 0.02320 -0.07597 -0.04508 -0.07042 0.05860 24 1PX 0.23270 0.46979 0.21166 0.48773 -0.34849 25 1PY 0.01876 -0.10225 -0.04257 -0.07214 0.05755 26 1PZ -0.11464 -0.18230 -0.08993 -0.19737 0.14657 27 12 C 1S -0.02787 -0.07423 -0.04567 0.06984 -0.05840 28 1PX -0.20307 0.48427 0.21666 -0.48649 0.34850 29 1PY 0.02651 0.09765 0.04175 -0.06847 0.05513 30 1PZ 0.10319 -0.18904 -0.09178 0.19657 -0.14634 31 13 H 1S 0.07494 -0.02580 -0.04291 0.03112 -0.00192 32 14 H 1S 0.05190 -0.01172 -0.04879 0.04291 0.00082 33 15 H 1S -0.05244 -0.00846 -0.04832 -0.04321 -0.00075 34 16 H 1S -0.07638 -0.02117 -0.04260 -0.03146 0.00198 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21009 0.21629 1 1 C 1S 0.14352 0.07191 -0.00627 0.02404 -0.24179 2 1PX -0.05489 0.29648 -0.00675 0.00112 -0.07177 3 1PY 0.56939 -0.06351 -0.03701 -0.01729 0.15120 4 1PZ -0.04723 0.29503 0.00633 0.00461 -0.06972 5 2 C 1S -0.14337 0.07228 0.00630 0.02407 -0.24217 6 1PX 0.05936 0.29699 0.00655 0.00123 -0.07290 7 1PY 0.56905 0.06096 -0.03706 0.01712 -0.15016 8 1PZ 0.04746 0.29521 -0.00630 0.00456 -0.06973 9 3 H 1S 0.11080 0.31079 -0.01449 -0.02074 0.16598 10 4 H 1S -0.11070 0.31079 0.01453 -0.02071 0.16609 11 5 C 1S 0.03947 -0.14392 -0.02917 -0.01871 0.14524 12 1PX -0.12913 0.21988 0.00106 0.00905 -0.10794 13 1PY 0.22625 -0.09013 0.00187 -0.03994 0.40430 14 1PZ -0.02682 0.31170 -0.00554 -0.01828 0.07981 15 6 C 1S -0.03957 -0.14404 0.02922 -0.01858 0.14537 16 1PX 0.13092 0.22060 -0.00101 0.00933 -0.11083 17 1PY 0.22556 0.08835 0.00201 0.03993 -0.40379 18 1PZ 0.02708 0.31202 0.00560 -0.01830 0.07999 19 7 H 1S -0.07521 -0.20582 0.01958 0.03858 -0.28577 20 8 H 1S 0.24687 0.04545 0.02648 -0.02811 0.29826 21 9 H 1S -0.24702 0.04572 -0.02666 -0.02830 0.29839 22 10 H 1S 0.07518 -0.20604 -0.01960 0.03858 -0.28619 23 11 C 1S -0.01086 0.00311 -0.20496 -0.02542 0.01611 24 1PX 0.00033 -0.01143 0.07070 -0.17221 -0.00039 25 1PY 0.02361 0.00188 0.62737 -0.01930 0.01642 26 1PZ -0.00048 -0.00452 -0.02510 -0.39955 -0.04769 27 12 C 1S 0.01090 0.00311 0.20528 -0.02445 0.01630 28 1PX -0.00017 -0.01140 -0.06570 -0.17210 -0.00054 29 1PY 0.02359 -0.00186 0.62758 0.02332 -0.01599 30 1PZ 0.00051 -0.00454 0.02694 -0.39909 -0.04760 31 13 H 1S -0.00329 -0.00745 -0.16596 -0.36624 -0.06335 32 14 H 1S -0.00912 0.00535 -0.16656 0.41223 0.02790 33 15 H 1S 0.00904 0.00535 0.16447 0.41264 0.02794 34 16 H 1S 0.00329 -0.00750 0.16742 -0.36521 -0.06323 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.35205 -0.34063 -0.00697 -0.07383 0.15221 2 1PX -0.24873 0.13142 -0.05812 0.04268 0.07950 3 1PY 0.03217 -0.05568 0.03308 0.00465 0.28354 4 1PZ -0.17403 0.15563 -0.08033 0.07046 0.10125 5 2 C 1S 0.35214 0.34019 -0.00562 0.07371 -0.15056 6 1PX 0.24872 -0.13165 -0.05858 -0.04250 -0.07779 7 1PY 0.03037 -0.05494 -0.03331 0.00491 0.28540 8 1PZ 0.17380 -0.15543 -0.08077 -0.07035 -0.10199 9 3 H 1S 0.04789 0.40008 -0.05125 0.11441 0.10918 10 4 H 1S -0.04830 -0.39948 -0.05232 -0.11417 -0.11139 11 5 C 1S 0.21324 0.16656 0.39962 -0.00852 0.18672 12 1PX -0.23201 0.01958 0.04535 0.01072 0.04994 13 1PY 0.03967 0.11607 -0.14230 0.01535 -0.36983 14 1PZ -0.34152 0.15081 0.14481 -0.01128 -0.00717 15 6 C 1S -0.21331 -0.16732 0.39972 0.00805 -0.18652 16 1PX 0.23214 -0.01897 0.04636 -0.01082 -0.05178 17 1PY 0.03777 0.11566 0.14286 0.01531 -0.36967 18 1PZ 0.34136 -0.15131 0.14481 0.01106 0.00843 19 7 H 1S 0.20170 -0.31372 -0.32142 -0.00285 -0.02535 20 8 H 1S -0.14842 0.00189 -0.38394 0.00031 -0.43420 21 9 H 1S 0.14856 -0.00089 -0.38473 0.00014 0.43428 22 10 H 1S -0.20147 0.31442 -0.32109 0.00331 0.02406 23 11 C 1S -0.00710 -0.08910 0.09940 0.47097 -0.02669 24 1PX -0.01918 -0.03848 0.02282 0.13202 0.00511 25 1PY 0.00761 0.02389 0.06775 -0.03144 0.04041 26 1PZ 0.00276 -0.01447 -0.01964 0.06228 0.02912 27 12 C 1S 0.00703 0.08895 0.09916 -0.47057 0.02706 28 1PX 0.01918 0.03857 0.02222 -0.13204 -0.00482 29 1PY 0.00753 0.02374 -0.06819 -0.03084 0.04017 30 1PZ -0.00279 0.01459 -0.01954 -0.06253 -0.02920 31 13 H 1S 0.00443 0.03607 -0.10363 -0.25318 0.01872 32 14 H 1S 0.00313 0.07173 -0.07830 -0.40788 -0.02335 33 15 H 1S -0.00304 -0.07164 -0.07826 0.40761 0.02305 34 16 H 1S -0.00438 -0.03586 -0.10357 0.25265 -0.01912 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S -0.29776 -0.01253 0.01761 -0.06272 2 1PX 0.06909 -0.01068 -0.03828 0.19834 3 1PY 0.24395 -0.02377 -0.01467 0.05129 4 1PZ 0.12828 -0.01422 -0.02825 0.26132 5 2 C 1S -0.29868 0.01274 0.01771 0.06276 6 1PX 0.06704 0.00996 -0.03885 -0.19775 7 1PY -0.24297 -0.02367 0.01539 0.05281 8 1PZ 0.12805 0.01380 -0.02914 -0.26121 9 3 H 1S 0.39646 -0.01131 -0.05095 0.28381 10 4 H 1S 0.39628 0.01061 -0.05194 -0.28371 11 5 C 1S 0.09296 0.00188 0.10141 -0.31197 12 1PX -0.12715 -0.00424 0.04632 -0.02393 13 1PY -0.14366 0.02451 0.01091 -0.08958 14 1PZ -0.22882 0.01081 0.05680 -0.17372 15 6 C 1S 0.09202 -0.00044 0.10212 0.31139 16 1PX -0.12621 0.00504 0.04621 0.02305 17 1PY 0.14269 0.02428 -0.01170 -0.08965 18 1PZ -0.22855 -0.01006 0.05723 0.17342 19 7 H 1S 0.17201 -0.01686 -0.12802 0.38469 20 8 H 1S -0.20033 0.02398 -0.06167 0.10433 21 9 H 1S -0.19806 -0.02482 -0.06163 -0.10406 22 10 H 1S 0.17184 0.01507 -0.12895 -0.38400 23 11 C 1S -0.04525 -0.11016 -0.35821 -0.06447 24 1PX -0.00390 0.16353 -0.05430 0.01036 25 1PY -0.03318 0.00282 -0.27262 -0.01598 26 1PZ 0.00756 0.45132 0.04445 -0.00116 27 12 C 1S -0.04510 0.10517 -0.36012 0.06512 28 1PX -0.00367 -0.16435 -0.05026 -0.01038 29 1PY 0.03338 0.00773 0.27318 -0.01641 30 1PZ 0.00741 -0.45099 0.05057 0.00107 31 13 H 1S 0.04579 0.42879 0.37109 0.05638 32 14 H 1S 0.04088 -0.26852 0.33296 0.05564 33 15 H 1S 0.04095 0.27345 0.32976 -0.05628 34 16 H 1S 0.04569 -0.42392 0.37733 -0.05704 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10055 2 1PX -0.05288 1.00972 3 1PY -0.02878 0.02686 0.99287 4 1PZ -0.03461 0.00537 0.02302 1.05065 5 2 C 1S 0.28490 -0.01478 0.48762 0.03093 1.10057 6 1PX -0.01838 0.36972 -0.01736 -0.24258 -0.05269 7 1PY -0.48750 0.00980 -0.64803 -0.01566 0.02919 8 1PZ 0.03085 -0.24239 0.01738 0.31160 -0.03459 9 3 H 1S 0.56719 -0.42711 -0.37844 -0.56402 -0.01954 10 4 H 1S -0.01954 0.00760 -0.01997 -0.01002 0.56720 11 5 C 1S 0.29856 0.36323 -0.24023 0.25170 -0.00276 12 1PX -0.33311 0.19854 0.30570 -0.62720 0.00236 13 1PY 0.25738 0.34326 -0.06894 0.12991 -0.01312 14 1PZ -0.27027 -0.51593 0.18260 0.07722 -0.00891 15 6 C 1S -0.00276 0.00706 -0.00750 -0.01581 0.29852 16 1PX 0.00246 0.00224 0.02571 0.02078 -0.33501 17 1PY 0.01310 -0.01870 0.01550 0.00106 -0.25487 18 1PZ -0.00890 0.01476 0.00063 -0.01488 -0.27032 19 7 H 1S 0.00167 -0.02990 0.00618 0.00069 -0.01653 20 8 H 1S -0.01343 -0.01600 0.00257 -0.00267 0.04892 21 9 H 1S 0.04892 -0.00281 0.06706 0.00970 -0.01343 22 10 H 1S -0.01652 0.03876 -0.01722 -0.03442 0.00167 23 11 C 1S -0.00625 -0.03937 -0.00565 0.02951 -0.00181 24 1PX 0.01330 0.21593 0.02237 -0.17239 0.00221 25 1PY -0.00017 -0.03006 -0.00575 0.02522 -0.00068 26 1PZ -0.00548 -0.08623 -0.01077 0.06738 0.00572 27 12 C 1S -0.00181 -0.02102 -0.00421 0.02366 -0.00625 28 1PX 0.00221 -0.00758 0.00055 0.01312 0.01330 29 1PY 0.00067 0.02392 0.00590 -0.02100 0.00008 30 1PZ 0.00571 -0.00273 -0.00783 0.00323 -0.00548 31 13 H 1S 0.00161 0.00247 -0.00099 -0.00104 0.00072 32 14 H 1S 0.00204 0.00866 0.00208 -0.00720 0.00803 33 15 H 1S 0.00800 -0.03159 -0.00782 0.03349 0.00203 34 16 H 1S 0.00072 -0.02823 -0.00418 0.02079 0.00161 6 7 8 9 10 6 1PX 1.00941 7 1PY -0.02700 0.99330 8 1PZ 0.00511 -0.02305 1.05074 9 3 H 1S 0.00772 0.01992 -0.00999 0.86251 10 4 H 1S -0.42414 0.38166 -0.56407 -0.01510 0.86249 11 5 C 1S 0.00712 0.00746 -0.01581 -0.01270 0.03982 12 1PX 0.00219 -0.02560 0.02080 0.01417 -0.05903 13 1PY 0.01883 0.01555 -0.00122 -0.00707 0.02689 14 1PZ 0.01479 -0.00074 -0.01493 0.02011 -0.01998 15 6 C 1S 0.36506 0.23745 0.25167 0.03982 -0.01270 16 1PX 0.19373 -0.30759 -0.62805 -0.05920 0.01422 17 1PY -0.34504 -0.06409 -0.12542 -0.02646 0.00696 18 1PZ -0.51720 -0.17880 0.07690 -0.02001 0.02010 19 7 H 1S 0.03890 0.01693 -0.03442 0.07759 0.00759 20 8 H 1S -0.00336 -0.06704 0.00974 -0.01991 -0.01274 21 9 H 1S -0.01606 -0.00245 -0.00264 -0.01274 -0.01992 22 10 H 1S -0.02996 -0.00595 0.00069 0.00759 0.07758 23 11 C 1S -0.02101 0.00437 0.02368 0.00346 0.00422 24 1PX -0.00778 -0.00042 0.01332 -0.00329 -0.02531 25 1PY -0.02384 0.00608 0.02092 0.00008 0.00151 26 1PZ -0.00270 0.00785 0.00325 0.00160 0.00861 27 12 C 1S -0.03931 0.00594 0.02949 0.00421 0.00346 28 1PX 0.21638 -0.02407 -0.17283 -0.02532 -0.00330 29 1PY 0.02858 -0.00581 -0.02406 -0.00134 -0.00006 30 1PZ -0.08630 0.01142 0.06747 0.00860 0.00160 31 13 H 1S -0.02826 0.00440 0.02082 0.00308 0.00670 32 14 H 1S -0.03161 0.00808 0.03358 0.00248 0.00014 33 15 H 1S 0.00864 -0.00215 -0.00719 0.00014 0.00247 34 16 H 1S 0.00248 0.00097 -0.00104 0.00669 0.00308 11 12 13 14 15 11 5 C 1S 1.12396 12 1PX 0.03109 0.98530 13 1PY -0.03062 0.00331 1.08810 14 1PZ 0.03543 0.02453 0.04784 1.07121 15 6 C 1S -0.03375 -0.04152 -0.02932 0.01854 1.12396 16 1PX -0.04125 -0.22924 -0.07133 0.12783 0.03127 17 1PY 0.02959 0.07314 0.02696 -0.04505 0.03037 18 1PZ 0.01849 0.12807 0.04414 -0.11510 0.03545 19 7 H 1S 0.55217 0.24815 0.30551 0.70766 0.00453 20 8 H 1S 0.55288 0.06990 -0.80696 -0.10579 0.01342 21 9 H 1S 0.01343 0.01327 0.00991 -0.00218 0.55284 22 10 H 1S 0.00452 0.00092 0.01640 0.00242 0.55214 23 11 C 1S -0.00427 0.00868 -0.00411 -0.01256 0.01380 24 1PX 0.03243 0.00882 0.00742 0.01812 -0.13462 25 1PY -0.00103 0.02250 0.01006 -0.01462 0.01993 26 1PZ -0.01397 -0.00306 -0.00282 -0.00979 0.04811 27 12 C 1S 0.01368 0.10904 0.04784 -0.06666 -0.00427 28 1PX -0.13451 -0.40060 -0.14778 0.22222 0.03247 29 1PY -0.01896 -0.08448 -0.01656 0.04917 0.00081 30 1PZ 0.04797 0.17390 0.05734 -0.09429 -0.01399 31 13 H 1S 0.00882 0.03347 0.01330 -0.01844 0.00666 32 14 H 1S 0.00898 0.03448 0.01407 -0.02082 -0.00044 33 15 H 1S -0.00044 0.02487 0.00030 -0.01253 0.00897 34 16 H 1S 0.00667 0.01392 0.00267 -0.01081 0.00883 16 17 18 19 20 16 1PX 0.98508 17 1PY -0.00254 1.08815 18 1PZ 0.02424 -0.04802 1.07114 19 7 H 1S 0.00079 -0.01640 0.00243 0.85078 20 8 H 1S 0.01318 -0.01000 -0.00218 -0.00634 0.86533 21 9 H 1S 0.07563 0.80650 -0.10554 0.00060 0.00220 22 10 H 1S 0.24560 -0.30739 0.70776 0.04882 0.00059 23 11 C 1S 0.10902 -0.04871 -0.06681 -0.00851 0.00903 24 1PX -0.39908 0.15046 0.22190 0.05379 0.00534 25 1PY 0.08716 -0.01815 -0.05071 -0.00753 -0.01367 26 1PZ 0.17369 -0.05861 -0.09428 -0.01924 -0.00212 27 12 C 1S 0.00869 0.00406 -0.01254 0.00532 -0.00498 28 1PX 0.00851 -0.00734 0.01825 -0.02228 0.00259 29 1PY -0.02249 0.01029 0.01449 0.00141 -0.00106 30 1PZ -0.00302 0.00282 -0.00980 0.01239 -0.00026 31 13 H 1S 0.01387 -0.00276 -0.01078 0.00253 -0.00233 32 14 H 1S 0.02490 -0.00048 -0.01253 0.00585 -0.00198 33 15 H 1S 0.03431 -0.01429 -0.02079 0.00613 0.00681 34 16 H 1S 0.03336 -0.01353 -0.01841 0.00103 0.00620 21 22 23 24 25 21 9 H 1S 0.86535 22 10 H 1S -0.00634 0.85080 23 11 C 1S -0.00498 0.00531 1.11898 24 1PX 0.00254 -0.02224 0.01130 1.02289 25 1PY 0.00106 -0.00128 0.05833 0.00966 1.02270 26 1PZ -0.00024 0.01235 -0.00606 0.03899 -0.00829 27 12 C 1S 0.00904 -0.00851 0.30558 -0.07551 -0.49410 28 1PX 0.00553 0.05391 -0.07247 0.66158 -0.05611 29 1PY 0.01367 0.00716 0.49454 0.04747 -0.64640 30 1PZ -0.00216 -0.01925 0.03034 -0.22455 0.02081 31 13 H 1S 0.00618 0.00107 0.55442 -0.14284 0.39700 32 14 H 1S 0.00680 0.00607 0.55470 0.38535 0.39726 33 15 H 1S -0.00197 0.00585 -0.00971 0.01902 0.01495 34 16 H 1S -0.00233 0.00253 -0.00745 0.01686 0.01197 26 27 28 29 30 26 1PZ 1.11572 27 12 C 1S 0.03021 1.11901 28 1PX -0.22474 0.01094 1.02280 29 1PY -0.01939 -0.05841 -0.00964 1.02282 30 1PZ 0.19348 -0.00608 0.03902 0.00802 1.11574 31 13 H 1S -0.69518 -0.00744 0.01683 -0.01207 0.00264 32 14 H 1S 0.59511 -0.00971 0.01902 -0.01505 -0.01898 33 15 H 1S -0.01895 0.55474 0.38236 -0.39990 0.59525 34 16 H 1S 0.00266 0.55446 -0.14566 -0.39604 -0.69511 31 32 33 34 31 13 H 1S 0.85615 32 14 H 1S -0.01058 0.86255 33 15 H 1S 0.07692 -0.02606 0.86256 34 16 H 1S -0.02617 0.07691 -0.01059 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10055 2 1PX 0.00000 1.00972 3 1PY 0.00000 0.00000 0.99287 4 1PZ 0.00000 0.00000 0.00000 1.05065 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10057 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PX 1.00941 7 1PY 0.00000 0.99330 8 1PZ 0.00000 0.00000 1.05074 9 3 H 1S 0.00000 0.00000 0.00000 0.86251 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 C 1S 1.12396 12 1PX 0.00000 0.98530 13 1PY 0.00000 0.00000 1.08810 14 1PZ 0.00000 0.00000 0.00000 1.07121 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.12396 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PX 0.98508 17 1PY 0.00000 1.08815 18 1PZ 0.00000 0.00000 1.07114 19 7 H 1S 0.00000 0.00000 0.00000 0.85078 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86533 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 0.86535 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11898 24 1PX 0.00000 0.00000 0.00000 1.02289 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02270 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 1.11572 27 12 C 1S 0.00000 1.11901 28 1PX 0.00000 0.00000 1.02280 29 1PY 0.00000 0.00000 0.00000 1.02282 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11574 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 0.86255 33 15 H 1S 0.00000 0.00000 0.86256 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.10055 2 1PX 1.00972 3 1PY 0.99287 4 1PZ 1.05065 5 2 C 1S 1.10057 6 1PX 1.00941 7 1PY 0.99330 8 1PZ 1.05074 9 3 H 1S 0.86251 10 4 H 1S 0.86249 11 5 C 1S 1.12396 12 1PX 0.98530 13 1PY 1.08810 14 1PZ 1.07121 15 6 C 1S 1.12396 16 1PX 0.98508 17 1PY 1.08815 18 1PZ 1.07114 19 7 H 1S 0.85078 20 8 H 1S 0.86533 21 9 H 1S 0.86535 22 10 H 1S 0.85080 23 11 C 1S 1.11898 24 1PX 1.02289 25 1PY 1.02270 26 1PZ 1.11572 27 12 C 1S 1.11901 28 1PX 1.02280 29 1PY 1.02282 30 1PZ 1.11574 31 13 H 1S 0.85615 32 14 H 1S 0.86255 33 15 H 1S 0.86256 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153791 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154017 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862506 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862490 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268323 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850780 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865329 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865351 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850799 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280293 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280361 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.856147 0.000000 0.000000 0.000000 14 H 0.000000 0.862549 0.000000 0.000000 15 H 0.000000 0.000000 0.862556 0.000000 16 H 0.000000 0.000000 0.000000 0.856136 Mulliken charges: 1 1 C -0.153791 2 C -0.154017 3 H 0.137494 4 H 0.137510 5 C -0.268572 6 C -0.268323 7 H 0.149220 8 H 0.134671 9 H 0.134649 10 H 0.149201 11 C -0.280293 12 C -0.280361 13 H 0.143853 14 H 0.137451 15 H 0.137444 16 H 0.143864 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016297 2 C -0.016507 5 C 0.015320 6 C 0.015527 11 C 0.001011 12 C 0.000947 APT charges: 1 1 C -0.193978 2 C -0.194732 3 H 0.154243 4 H 0.154312 5 C -0.220017 6 C -0.219483 7 H 0.122253 8 H 0.154909 9 H 0.154928 10 H 0.122213 11 C -0.303759 12 C -0.303758 13 H 0.135705 14 H 0.150704 15 H 0.150674 16 H 0.135711 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.039735 2 C -0.040420 5 C 0.057145 6 C 0.057657 11 C -0.017350 12 C -0.017373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5320 Y= -0.0010 Z= 0.1477 Tot= 0.5521 N-N= 1.440477503258D+02 E-N=-2.461453072842D+02 KE=-2.102714375438D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057671 -1.075219 2 O -0.952683 -0.971443 3 O -0.926232 -0.941276 4 O -0.805957 -0.818316 5 O -0.751855 -0.777573 6 O -0.656483 -0.680195 7 O -0.619264 -0.613093 8 O -0.588264 -0.586494 9 O -0.530475 -0.499577 10 O -0.512345 -0.489810 11 O -0.501749 -0.505157 12 O -0.462295 -0.453824 13 O -0.461053 -0.480593 14 O -0.440214 -0.447706 15 O -0.429241 -0.457700 16 O -0.327559 -0.360864 17 O -0.325323 -0.354733 18 V 0.017334 -0.260060 19 V 0.030660 -0.254566 20 V 0.098273 -0.218320 21 V 0.184946 -0.168047 22 V 0.193663 -0.188144 23 V 0.209697 -0.151708 24 V 0.210092 -0.237067 25 V 0.216295 -0.211583 26 V 0.218234 -0.178869 27 V 0.224918 -0.243721 28 V 0.229015 -0.244549 29 V 0.234956 -0.245845 30 V 0.238252 -0.189016 31 V 0.239731 -0.207081 32 V 0.244451 -0.201752 33 V 0.244615 -0.228602 34 V 0.249278 -0.209638 Total kinetic energy from orbitals=-2.102714375438D+01 Exact polarizability: 62.769 0.018 67.153 6.711 -0.028 33.553 Approx polarizability: 52.488 0.022 60.148 7.639 -0.030 24.966 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 --- -948.9833 -3.4056 -2.5638 -0.7401 -0.0060 0.5560 Low frequencies --- 1.7125 144.9194 200.5238 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5117879 4.9039497 3.6321044 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 -- -948.9833 144.9194 200.5238 Red. masses -- 6.8289 2.0453 4.7278 Frc consts -- 3.6234 0.0253 0.1120 IR Inten -- 15.7244 0.5772 2.1980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 -0.04 0.01 -0.02 0.05 0.12 0.08 -0.06 2 6 -0.03 -0.11 -0.04 -0.01 -0.02 -0.05 -0.12 0.08 0.06 3 1 -0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 0.04 -0.12 4 1 -0.10 0.05 0.13 0.00 -0.08 -0.10 -0.22 0.04 0.12 5 6 0.33 0.09 -0.09 0.07 0.05 0.05 0.24 0.14 -0.10 6 6 0.33 -0.09 -0.09 -0.07 0.05 -0.05 -0.24 0.15 0.10 7 1 -0.25 -0.07 0.17 0.10 0.12 0.02 0.03 0.10 -0.01 8 1 0.10 0.06 -0.07 0.06 0.04 0.14 0.26 0.14 -0.10 9 1 0.10 -0.06 -0.07 -0.06 0.04 -0.14 -0.25 0.14 0.10 10 1 -0.25 0.07 0.17 -0.10 0.12 -0.02 -0.03 0.10 0.01 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 -- 272.2466 355.0343 406.8863 Red. masses -- 2.6561 2.7488 2.0300 Frc consts -- 0.1160 0.2041 0.1980 IR Inten -- 0.4116 0.6350 1.2551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.09 -0.13 0.00 -0.04 -0.11 0.03 0.12 2 6 -0.14 0.00 0.09 -0.13 0.00 -0.04 0.11 0.03 -0.12 3 1 -0.33 0.04 0.21 -0.19 -0.10 0.10 -0.39 -0.01 0.36 4 1 -0.33 -0.04 0.21 -0.19 0.11 0.10 0.39 -0.01 -0.36 5 6 0.03 -0.07 -0.16 0.02 0.22 0.01 0.05 0.01 -0.06 6 6 0.03 0.07 -0.16 0.01 -0.22 0.01 -0.05 0.01 0.06 7 1 0.12 -0.22 -0.14 0.02 0.47 -0.07 0.28 -0.02 -0.13 8 1 0.03 -0.06 -0.35 0.09 0.21 0.26 -0.06 0.00 -0.09 9 1 0.03 0.06 -0.35 0.09 -0.21 0.26 0.06 0.00 0.09 10 1 0.13 0.22 -0.14 0.02 -0.47 -0.07 -0.28 -0.02 0.13 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 -- 467.4257 592.4152 662.0441 Red. masses -- 3.6311 2.3565 1.0870 Frc consts -- 0.4674 0.4873 0.2807 IR Inten -- 3.5574 3.2348 5.9998 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.07 0.13 0.13 0.13 0.00 0.00 0.02 2 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 3 1 0.25 0.07 -0.22 0.22 0.04 0.08 0.03 0.00 -0.01 4 1 -0.25 0.07 0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 5 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 6 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 7 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 8 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 9 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 10 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 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 -- 713.0067 796.8463 863.1840 Red. masses -- 1.1619 1.2235 1.0314 Frc consts -- 0.3480 0.4577 0.4528 IR Inten -- 23.7875 0.0029 9.0500 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.03 0.07 0.02 -0.03 0.01 0.00 0.00 2 6 0.05 0.01 -0.03 -0.07 0.02 0.03 0.01 0.00 0.00 3 1 -0.28 -0.02 0.25 -0.05 0.01 0.06 -0.03 0.00 0.03 4 1 -0.28 0.03 0.24 0.05 0.01 -0.06 -0.03 0.00 0.03 5 6 0.00 -0.04 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 6 6 0.01 0.04 -0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 7 1 0.29 0.16 -0.18 0.36 0.14 -0.20 -0.02 0.01 0.01 8 1 -0.32 -0.10 0.31 -0.40 -0.11 0.33 0.00 0.00 0.01 9 1 -0.31 0.10 0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 10 1 0.29 -0.16 -0.18 -0.36 0.14 0.20 -0.02 -0.01 0.01 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 -- 897.9792 924.2322 927.0250 Red. masses -- 1.2698 1.1336 1.0663 Frc consts -- 0.6033 0.5705 0.5399 IR Inten -- 8.8967 26.7694 0.8783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 2 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 3 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 0.02 -0.03 4 1 0.20 -0.06 -0.19 -0.33 0.03 0.27 0.00 0.02 0.03 5 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 6 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 7 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.04 -0.01 -0.02 8 1 0.32 0.02 0.06 0.45 0.02 -0.03 -0.01 0.00 -0.02 9 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 10 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.05 -0.01 0.02 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 -0.03 -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 -- 954.6961 973.5401 1035.6231 Red. masses -- 1.3242 1.4212 1.1318 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4521 2.0784 0.7675 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 -0.01 0.02 0.02 2 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 0.01 0.02 -0.02 3 1 0.10 0.11 -0.17 0.48 0.03 -0.42 -0.03 0.07 0.00 4 1 0.10 -0.11 -0.17 -0.48 0.04 0.42 0.03 0.07 0.00 5 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 0.03 -0.03 -0.02 6 6 0.01 0.10 -0.03 -0.02 0.02 0.02 -0.03 -0.03 0.02 7 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 -0.39 -0.02 0.12 8 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 -0.19 -0.07 0.27 9 1 0.04 0.11 0.42 0.17 -0.01 -0.05 0.19 -0.08 -0.27 10 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 0.39 -0.02 -0.12 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 0.21 -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 0.20 0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 -0.10 19 20 21 A A A Frequencies -- 1047.8419 1092.2522 1092.7550 Red. masses -- 1.4824 1.2252 1.3174 Frc consts -- 0.9590 0.8612 0.9269 IR Inten -- 10.1432 99.5075 13.9298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.07 0.00 0.01 0.02 0.01 0.02 0.00 2 6 0.01 -0.06 0.07 0.01 -0.02 0.02 -0.01 0.01 0.01 3 1 -0.04 -0.20 0.06 0.00 0.03 0.01 0.00 0.09 -0.04 4 1 0.04 -0.20 -0.06 0.00 -0.08 -0.02 0.00 0.05 0.03 5 6 -0.01 0.10 0.04 0.07 0.03 -0.06 -0.04 -0.03 0.02 6 6 0.01 0.10 -0.04 0.04 -0.01 -0.03 0.08 -0.04 -0.05 7 1 0.15 -0.31 0.10 -0.42 -0.09 0.15 0.19 0.11 -0.10 8 1 -0.39 0.05 -0.28 -0.34 -0.04 0.17 0.21 0.01 -0.04 9 1 0.39 0.05 0.28 -0.14 0.03 0.11 -0.39 0.04 0.14 10 1 -0.15 -0.31 -0.10 -0.21 0.01 0.06 -0.42 0.15 0.18 11 6 0.03 0.00 -0.01 0.02 0.00 -0.01 0.10 -0.01 -0.03 12 6 -0.03 0.00 0.01 0.07 0.01 -0.03 -0.07 -0.01 0.01 13 1 -0.20 0.04 0.05 -0.24 0.08 0.08 -0.45 0.04 0.10 14 1 -0.13 0.02 0.08 -0.21 0.04 0.11 -0.35 0.11 0.18 15 1 0.13 0.01 -0.08 -0.37 -0.10 0.19 0.14 0.06 -0.07 16 1 0.20 0.04 -0.05 -0.46 -0.08 0.12 0.20 -0.02 -0.03 22 23 24 A A A Frequencies -- 1132.4207 1176.4487 1247.8615 Red. masses -- 1.4926 1.2991 1.1549 Frc consts -- 1.1277 1.0594 1.0596 IR Inten -- 0.3243 3.2360 0.8770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.07 0.04 -0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 0.06 -0.07 0.04 0.01 -0.03 0.02 3 1 -0.01 -0.01 0.01 -0.20 0.60 -0.13 -0.26 0.55 -0.21 4 1 0.01 -0.01 -0.01 -0.20 -0.60 -0.13 0.26 0.55 0.21 5 6 0.01 0.00 0.00 -0.03 0.04 -0.02 0.05 0.00 0.05 6 6 -0.01 0.00 0.00 -0.04 -0.04 -0.02 -0.05 0.00 -0.05 7 1 -0.07 -0.04 0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 8 1 -0.03 0.00 0.02 -0.04 0.06 -0.14 0.03 -0.01 0.08 9 1 0.03 0.00 -0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 10 1 0.07 -0.04 -0.04 -0.04 -0.17 -0.05 -0.12 -0.20 -0.10 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 -- 1298.0743 1306.1353 1324.1575 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1917 0.3231 23.8855 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.04 -0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 3 1 0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 4 1 0.19 0.29 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 5 6 -0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 6 6 -0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 7 1 -0.19 0.42 -0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 8 1 -0.16 0.02 -0.30 0.04 0.00 -0.02 0.01 0.00 0.02 9 1 -0.16 -0.01 -0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 10 1 -0.19 -0.42 -0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 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 0.00 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 -- 1328.2266 1388.7245 1444.0223 Red. masses -- 1.1035 2.1699 3.9007 Frc consts -- 1.1470 2.4657 4.7922 IR Inten -- 9.6802 15.5414 1.3744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 -0.07 -0.12 -0.06 -0.05 0.21 -0.04 2 6 0.02 0.03 0.03 -0.07 0.12 -0.06 -0.05 -0.21 -0.04 3 1 0.05 -0.17 0.05 -0.15 0.18 -0.18 0.09 -0.03 -0.01 4 1 -0.06 -0.17 -0.05 -0.15 -0.18 -0.18 0.09 0.03 -0.01 5 6 -0.03 0.02 -0.03 0.10 -0.07 0.12 -0.03 -0.08 0.06 6 6 0.03 0.02 0.03 0.10 0.07 0.12 -0.03 0.08 0.06 7 1 0.14 -0.44 0.09 -0.01 0.32 -0.01 0.25 0.08 -0.09 8 1 0.26 0.00 0.42 -0.25 -0.06 -0.41 0.24 -0.02 0.05 9 1 -0.26 0.01 -0.42 -0.25 0.06 -0.41 0.24 0.02 0.05 10 1 -0.15 -0.44 -0.09 -0.01 -0.32 -0.01 0.25 -0.08 -0.09 11 6 0.00 0.00 0.00 0.02 0.04 -0.01 0.07 0.25 -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 -- 1605.9978 1609.8514 2704.6724 Red. masses -- 8.9511 7.0497 1.0872 Frc consts -- 13.6024 10.7645 4.6858 IR Inten -- 1.5991 0.1667 0.7435 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.35 0.12 -0.25 0.21 -0.24 0.00 0.00 0.00 2 6 0.15 0.35 0.13 0.25 0.20 0.23 0.00 0.00 0.00 3 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 4 1 -0.01 0.02 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 5 6 -0.12 0.14 -0.13 0.20 -0.19 0.20 0.00 -0.01 -0.01 6 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 7 1 -0.11 -0.13 -0.01 0.09 0.16 0.09 0.05 0.05 0.13 8 1 -0.05 0.09 -0.05 -0.02 -0.16 -0.09 -0.01 0.08 0.00 9 1 -0.05 -0.10 -0.04 0.02 -0.16 0.09 0.01 0.09 0.00 10 1 -0.11 0.14 -0.02 -0.09 0.16 -0.09 -0.05 0.05 -0.14 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 0.00 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 -- 2708.7098 2711.7450 2735.8013 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4384 10.0134 86.9655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 3 1 0.09 0.08 0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 4 1 0.09 -0.08 0.11 0.11 -0.10 0.13 0.02 -0.02 0.02 5 6 0.01 0.04 0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 6 6 0.01 -0.04 0.04 0.01 -0.04 0.04 0.00 0.00 0.00 7 1 -0.18 -0.16 -0.52 0.17 0.16 0.49 -0.01 -0.01 -0.03 8 1 0.05 -0.35 -0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 9 1 0.06 0.36 -0.01 0.05 0.36 -0.01 0.01 0.06 0.00 10 1 -0.18 0.17 -0.53 -0.16 0.16 -0.48 -0.01 0.01 -0.03 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 0.08 -0.24 0.29 -0.34 16 1 0.00 0.02 0.02 0.02 0.07 0.10 -0.07 -0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0755 2758.4395 2762.5967 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7882 4.7205 4.7288 IR Inten -- 65.9049 90.8419 28.1903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 2 6 0.03 -0.03 0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 3 1 0.37 0.32 0.47 0.16 0.14 0.20 -0.01 -0.01 -0.02 4 1 -0.37 0.32 -0.47 0.16 -0.14 0.20 0.02 -0.02 0.03 5 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 0.02 6 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 -0.02 7 1 0.04 0.03 0.11 -0.02 -0.03 -0.07 -0.10 -0.13 -0.32 8 1 -0.02 0.16 0.01 -0.03 0.28 0.03 -0.05 0.50 0.05 9 1 0.02 0.16 -0.01 -0.04 -0.28 0.03 0.06 0.50 -0.05 10 1 -0.04 0.03 -0.11 -0.02 0.04 -0.07 0.10 -0.13 0.32 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 -0.11 -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 -- 2763.7502 2771.6768 2774.1446 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 117.9935 24.7965 140.8552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.34 0.29 0.42 0.04 0.03 0.04 0.04 0.03 0.05 4 1 0.33 -0.29 0.42 0.04 -0.03 0.04 -0.04 0.03 -0.05 5 6 -0.01 0.00 -0.02 0.01 -0.03 0.02 -0.01 0.01 -0.01 6 6 -0.01 0.00 -0.02 0.01 0.03 0.02 0.01 0.01 0.01 7 1 0.07 0.07 0.20 -0.09 -0.12 -0.29 0.06 0.07 0.19 8 1 0.01 -0.10 -0.02 -0.06 0.51 0.05 0.03 -0.26 -0.03 9 1 0.01 0.09 -0.01 -0.06 -0.51 0.05 -0.03 -0.25 0.03 10 1 0.07 -0.07 0.20 -0.09 0.12 -0.29 -0.06 0.07 -0.18 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 0.08 -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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 410.22883 466.78995 734.94806 X 0.99964 0.00149 0.02685 Y -0.00149 1.00000 -0.00011 Z -0.02685 0.00007 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21114 0.18555 0.11785 Rotational constants (GHZ): 4.39935 3.86628 2.45560 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.9 (Joules/Mol) 81.09390 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.51 288.51 391.70 510.81 585.42 (Kelvin) 672.52 852.35 952.53 1025.86 1146.48 1241.93 1291.99 1329.76 1333.78 1373.59 1400.71 1490.03 1507.61 1571.51 1572.23 1629.30 1692.65 1795.39 1867.64 1879.23 1905.16 1911.02 1998.06 2077.62 2310.67 2316.21 3891.42 3897.22 3901.59 3936.20 3959.62 3968.77 3974.76 3976.42 3987.82 3991.37 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135650 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242092 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.122 24.777 77.511 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.936 Vibration 1 0.616 1.908 2.738 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 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 0.129089D-45 -45.889110 -105.663580 Total V=0 0.357324D+14 13.553062 31.207079 Vib (Bot) 0.328885D-58 -58.482956 -134.661982 Vib (Bot) 1 0.140120D+01 0.146501 0.337331 Vib (Bot) 2 0.994173D+00 -0.002538 -0.005844 Vib (Bot) 3 0.709061D+00 -0.149316 -0.343813 Vib (Bot) 4 0.517961D+00 -0.285703 -0.657856 Vib (Bot) 5 0.435830D+00 -0.360682 -0.830502 Vib (Bot) 6 0.361639D+00 -0.441724 -1.017108 Vib (Bot) 7 0.254017D+00 -0.595138 -1.370355 Vib (V=0) 0.910366D+01 0.959216 2.208677 Vib (V=0) 1 0.198774D+01 0.298360 0.686998 Vib (V=0) 2 0.161283D+01 0.207587 0.477988 Vib (V=0) 3 0.136762D+01 0.135966 0.313073 Vib (V=0) 4 0.121992D+01 0.086331 0.198785 Vib (V=0) 5 0.116329D+01 0.065686 0.151249 Vib (V=0) 6 0.111708D+01 0.048083 0.110715 Vib (V=0) 7 0.106082D+01 0.025644 0.059047 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134292D+06 5.128049 11.807768 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021329 -0.000044884 -0.000030592 2 6 0.000027047 0.000044328 -0.000026072 3 1 -0.000004318 -0.000002228 -0.000004537 4 1 0.000006434 0.000000120 0.000004093 5 6 -0.000043527 0.000009409 0.000024395 6 6 -0.000035798 -0.000022794 0.000025235 7 1 0.000005326 0.000001737 0.000011897 8 1 -0.000004122 -0.000001264 -0.000000557 9 1 0.000003166 -0.000002920 0.000001477 10 1 0.000012674 0.000000600 0.000003919 11 6 -0.000009778 -0.000042099 -0.000004744 12 6 0.000022979 0.000060130 -0.000000960 13 1 0.000001659 -0.000000955 -0.000004208 14 1 -0.000000558 -0.000001654 0.000002447 15 1 -0.000004411 0.000000561 -0.000001088 16 1 0.000001898 0.000001914 -0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060130 RMS 0.000019570 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048814 RMS 0.000009833 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 --- -0.10201 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04302 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06244 0.07167 0.08995 0.10733 Eigenvalues --- 0.11016 0.12589 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26064 0.26621 0.27253 0.27336 Eigenvalues --- 0.27570 0.27905 0.28108 0.40489 0.56169 Eigenvalues --- 0.56711 0.64389 Eigenvectors required to have negative eigenvalues: R11 R8 R12 R1 D43 1 0.59279 0.59248 -0.16023 0.15738 -0.15622 D39 D12 D5 R5 R3 1 0.15616 0.13977 -0.13971 -0.13646 -0.13634 Angle between quadratic step and forces= 74.27 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031861 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66663 -0.00002 0.00000 -0.00003 -0.00003 2.66661 R2 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R3 2.60727 0.00005 0.00000 0.00011 0.00011 2.60738 R4 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R5 2.60738 0.00004 0.00000 0.00000 0.00000 2.60738 R6 2.05137 0.00001 0.00000 0.00004 0.00004 2.05141 R7 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R8 3.99715 -0.00002 0.00000 -0.00089 -0.00089 3.99626 R9 2.04457 0.00000 0.00000 -0.00003 -0.00003 2.04454 R10 2.05145 0.00000 0.00000 -0.00004 -0.00004 2.05141 R11 3.99491 0.00001 0.00000 0.00135 0.00135 3.99626 R12 2.61110 0.00005 0.00000 0.00004 0.00004 2.61114 R13 2.04723 0.00000 0.00000 -0.00003 -0.00003 2.04720 R14 2.04623 0.00000 0.00000 -0.00004 -0.00004 2.04619 R15 2.04616 0.00000 0.00000 0.00003 0.00003 2.04619 R16 2.04717 0.00000 0.00000 0.00003 0.00003 2.04720 A1 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A2 2.10686 0.00001 0.00000 -0.00002 -0.00002 2.10684 A3 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A4 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A5 2.10686 0.00000 0.00000 -0.00001 -0.00001 2.10684 A6 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A7 2.12527 0.00000 0.00000 -0.00006 -0.00006 2.12521 A8 2.11116 0.00000 0.00000 -0.00004 -0.00004 2.11113 A9 1.74402 -0.00001 0.00000 -0.00001 -0.00001 1.74401 A10 1.97864 0.00000 0.00000 -0.00003 -0.00003 1.97862 A11 1.52478 0.00002 0.00000 0.00059 0.00059 1.52537 A12 1.78159 -0.00001 0.00000 -0.00025 -0.00025 1.78134 A13 2.11105 0.00000 0.00000 0.00007 0.00007 2.11113 A14 2.12519 0.00000 0.00000 0.00001 0.00001 2.12521 A15 1.74432 -0.00001 0.00000 -0.00031 -0.00031 1.74401 A16 1.97855 0.00000 0.00000 0.00007 0.00007 1.97862 A17 1.78118 0.00001 0.00000 0.00016 0.00016 1.78134 A18 1.52560 0.00001 0.00000 -0.00023 -0.00023 1.52537 A19 1.91796 0.00000 0.00000 -0.00006 -0.00006 1.91790 A20 1.57245 0.00000 0.00000 -0.00036 -0.00036 1.57209 A21 1.56423 0.00000 0.00000 -0.00023 -0.00023 1.56401 A22 2.10567 0.00000 0.00000 0.00007 0.00007 2.10574 A23 2.11003 0.00000 0.00000 0.00010 0.00010 2.11013 A24 1.99315 0.00000 0.00000 0.00010 0.00010 1.99325 A25 1.91791 0.00000 0.00000 -0.00001 -0.00001 1.91790 A26 1.56384 0.00000 0.00000 0.00016 0.00016 1.56401 A27 1.57185 0.00000 0.00000 0.00024 0.00024 1.57209 A28 2.11020 0.00000 0.00000 -0.00007 -0.00007 2.11013 A29 2.10579 0.00000 0.00000 -0.00005 -0.00005 2.10574 A30 1.99328 0.00000 0.00000 -0.00003 -0.00003 1.99325 D1 -0.00035 0.00000 0.00000 0.00035 0.00035 0.00000 D2 -2.96283 0.00000 0.00000 0.00022 0.00022 -2.96261 D3 2.96236 0.00000 0.00000 0.00025 0.00025 2.96261 D4 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D5 0.58416 0.00000 0.00000 0.00009 0.00009 0.58425 D6 -2.97132 0.00000 0.00000 -0.00027 -0.00027 -2.97159 D7 -1.04009 -0.00001 0.00000 -0.00060 -0.00060 -1.04069 D8 -2.73952 0.00000 0.00000 -0.00001 -0.00001 -2.73953 D9 -0.01181 0.00000 0.00000 -0.00038 -0.00038 -0.01219 D10 1.91942 -0.00001 0.00000 -0.00071 -0.00071 1.91871 D11 2.97183 0.00000 0.00000 -0.00023 -0.00023 2.97159 D12 -0.58448 -0.00001 0.00000 0.00023 0.00023 -0.58425 D13 1.04093 0.00000 0.00000 -0.00024 -0.00024 1.04069 D14 0.01256 0.00000 0.00000 -0.00037 -0.00037 0.01219 D15 2.73944 -0.00001 0.00000 0.00009 0.00009 2.73953 D16 -1.91834 0.00000 0.00000 -0.00038 -0.00038 -1.91871 D17 0.90838 0.00000 0.00000 0.00044 0.00044 0.90882 D18 3.05401 0.00000 0.00000 0.00043 0.00043 3.05445 D19 -1.23589 0.00000 0.00000 0.00040 0.00040 -1.23549 D20 -1.21748 0.00000 0.00000 0.00040 0.00040 -1.21709 D21 0.92815 0.00000 0.00000 0.00039 0.00039 0.92854 D22 2.92143 0.00000 0.00000 0.00035 0.00035 2.92179 D23 3.08755 0.00000 0.00000 0.00031 0.00031 3.08785 D24 -1.05001 0.00000 0.00000 0.00030 0.00030 -1.04971 D25 0.94327 0.00000 0.00000 0.00027 0.00027 0.94354 D26 -0.90899 0.00000 0.00000 0.00017 0.00017 -0.90882 D27 1.23541 0.00000 0.00000 0.00008 0.00008 1.23549 D28 -3.05462 0.00000 0.00000 0.00018 0.00018 -3.05445 D29 -3.08801 0.00000 0.00000 0.00015 0.00015 -3.08785 D30 -0.94360 0.00000 0.00000 0.00006 0.00006 -0.94354 D31 1.04955 0.00000 0.00000 0.00016 0.00016 1.04971 D32 1.21696 0.00000 0.00000 0.00013 0.00013 1.21709 D33 -2.92182 0.00000 0.00000 0.00003 0.00003 -2.92179 D34 -0.92867 0.00000 0.00000 0.00013 0.00013 -0.92854 D35 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D36 -1.77997 0.00000 0.00000 -0.00046 -0.00046 -1.78043 D37 1.78849 0.00000 0.00000 -0.00003 -0.00003 1.78847 D38 -1.78864 0.00000 0.00000 0.00017 0.00017 -1.78847 D39 2.71429 0.00000 0.00000 0.00000 0.00000 2.71429 D40 -0.00044 0.00000 0.00000 0.00044 0.00044 0.00000 D41 1.78100 0.00000 0.00000 -0.00057 -0.00057 1.78043 D42 0.00074 0.00000 0.00000 -0.00074 -0.00074 0.00000 D43 -2.71399 0.00000 0.00000 -0.00030 -0.00030 -2.71429 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001163 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-3.603816D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3797 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3798 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0855 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0819 -DE/DX = 0.0 ! ! R8 R(5,12) 2.1152 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(6,10) 1.0856 -DE/DX = 0.0 ! ! R11 R(6,11) 2.114 -DE/DX = 0.0 ! ! R12 R(11,12) 1.3817 -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) 118.3412 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7145 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.1412 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.3408 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.7139 -DE/DX = 0.0 ! ! A6 A(4,2,6) 120.14 -DE/DX = 0.0 ! ! A7 A(1,5,7) 121.7688 -DE/DX = 0.0 ! ! A8 A(1,5,8) 120.9608 -DE/DX = 0.0 ! ! A9 A(1,5,12) 99.9248 -DE/DX = 0.0 ! ! A10 A(7,5,8) 113.3679 -DE/DX = 0.0 ! ! A11 A(7,5,12) 87.3633 -DE/DX = 0.0 ! ! A12 A(8,5,12) 102.0777 -DE/DX = 0.0 ! ! A13 A(2,6,9) 120.9545 -DE/DX = 0.0 ! ! A14 A(2,6,10) 121.7647 -DE/DX = 0.0 ! ! A15 A(2,6,11) 99.9423 -DE/DX = 0.0 ! ! A16 A(9,6,10) 113.3625 -DE/DX = 0.0 ! ! A17 A(9,6,11) 102.0542 -DE/DX = 0.0 ! ! A18 A(10,6,11) 87.4104 -DE/DX = 0.0 ! ! A19 A(6,11,12) 109.8909 -DE/DX = 0.0 ! ! A20 A(6,11,13) 90.0946 -DE/DX = 0.0 ! ! A21 A(6,11,14) 89.6239 -DE/DX = 0.0 ! ! A22 A(12,11,13) 120.646 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.896 -DE/DX = 0.0 ! ! A24 A(13,11,14) 114.1991 -DE/DX = 0.0 ! ! A25 A(5,12,11) 109.8879 -DE/DX = 0.0 ! ! A26 A(5,12,15) 89.6016 -DE/DX = 0.0 ! ! A27 A(5,12,16) 90.0602 -DE/DX = 0.0 ! ! A28 A(11,12,15) 120.9055 -DE/DX = 0.0 ! ! A29 A(11,12,16) 120.6531 -DE/DX = 0.0 ! ! A30 A(15,12,16) 114.2064 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0203 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -169.7579 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 169.731 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0066 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) 33.4698 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) -170.2441 -DE/DX = 0.0 ! ! D7 D(2,1,5,12) -59.5927 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -156.9628 -DE/DX = 0.0 ! ! D9 D(3,1,5,8) -0.6767 -DE/DX = 0.0 ! ! D10 D(3,1,5,12) 109.9747 -DE/DX = 0.0 ! ! D11 D(1,2,6,9) 170.2731 -DE/DX = 0.0 ! ! D12 D(1,2,6,10) -33.4881 -DE/DX = 0.0 ! ! D13 D(1,2,6,11) 59.6409 -DE/DX = 0.0 ! ! D14 D(4,2,6,9) 0.7195 -DE/DX = 0.0 ! ! D15 D(4,2,6,10) 156.9584 -DE/DX = 0.0 ! ! D16 D(4,2,6,11) -109.9127 -DE/DX = 0.0 ! ! D17 D(1,5,12,11) 52.0464 -DE/DX = 0.0 ! ! D18 D(1,5,12,15) 174.9821 -DE/DX = 0.0 ! ! D19 D(1,5,12,16) -70.8113 -DE/DX = 0.0 ! ! D20 D(7,5,12,11) -69.7566 -DE/DX = 0.0 ! ! D21 D(7,5,12,15) 53.1791 -DE/DX = 0.0 ! ! D22 D(7,5,12,16) 167.3857 -DE/DX = 0.0 ! ! D23 D(8,5,12,11) 176.9033 -DE/DX = 0.0 ! ! D24 D(8,5,12,15) -60.161 -DE/DX = 0.0 ! ! D25 D(8,5,12,16) 54.0456 -DE/DX = 0.0 ! ! D26 D(2,6,11,12) -52.0815 -DE/DX = 0.0 ! ! D27 D(2,6,11,13) 70.784 -DE/DX = 0.0 ! ! D28 D(2,6,11,14) -175.017 -DE/DX = 0.0 ! ! D29 D(9,6,11,12) -176.9298 -DE/DX = 0.0 ! ! D30 D(9,6,11,13) -54.0642 -DE/DX = 0.0 ! ! D31 D(9,6,11,14) 60.1348 -DE/DX = 0.0 ! ! D32 D(10,6,11,12) 69.7266 -DE/DX = 0.0 ! ! D33 D(10,6,11,13) -167.4078 -DE/DX = 0.0 ! ! D34 D(10,6,11,14) -53.2088 -DE/DX = 0.0 ! ! D35 D(6,11,12,5) 0.0169 -DE/DX = 0.0 ! ! D36 D(6,11,12,15) -101.9845 -DE/DX = 0.0 ! ! D37 D(6,11,12,16) 102.4732 -DE/DX = 0.0 ! ! D38 D(13,11,12,5) -102.4814 -DE/DX = 0.0 ! ! D39 D(13,11,12,15) 155.5172 -DE/DX = 0.0 ! ! D40 D(13,11,12,16) -0.0252 -DE/DX = 0.0 ! ! D41 D(14,11,12,5) 102.0439 -DE/DX = 0.0 ! ! D42 D(14,11,12,15) 0.0424 -DE/DX = 0.0 ! ! D43 D(14,11,12,16) -155.4999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RPM6|ZDO|C6H10|VH14|20-Mar-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.262918,0.701219,-0.285002|C,1.257662,-0.709892, -0.284936|H,1.851313,1.216288,-1.043876|H,1.841932,-1.229389,-1.043966 |C,0.384787,1.409232,0.509479|C,0.374332,-1.411287,0.50975|H,0.067515, 1.040501,1.479926|H,0.274931,2.480013,0.400401|H,0.2569,-2.481323,0.40 1019|H,0.060189,-1.040167,1.48035|C,-1.458679,-0.686123,-0.253967|C,-1 .45419,0.695604,-0.254051|H,-1.297132,-1.238923,-1.171546|H,-1.988353, -1.240365,0.510727|H,-1.979614,1.253503,0.510864|H,-1.288668,1.247331, -1.171534||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=2.640e -010|RMSF=1.957e-005|ZeroPoint=0.1292314|Thermal=0.1356498|Dipole=-0.2 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Kearns Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 20 16:25:34 2017.