Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2188. 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 26-Jan-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\REAL TS WITH MO.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint --------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=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=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.45582 -0.6922 -0.25414 C 1.45713 0.68957 -0.25401 H 1.98261 -1.24891 0.51073 H 1.29143 -1.24426 -1.17164 H 1.29409 1.2421 -1.17147 H 1.98473 1.24511 0.51115 C -0.37818 1.41052 0.50973 C -1.25956 0.70677 -0.28505 H -0.26324 2.48079 0.40093 H -0.06273 1.04 1.48012 H -1.84518 1.22463 -1.04415 C -1.26102 -0.7044 -0.28501 C -0.381 -1.4099 0.5097 H -1.8478 -1.22109 -1.04401 H -0.26825 -2.48041 0.40095 H -0.06483 -1.04004 1.48011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455823 -0.692203 -0.254140 2 6 0 1.457130 0.689566 -0.254013 3 1 0 1.982607 -1.248907 0.510728 4 1 0 1.291428 -1.244262 -1.171641 5 1 0 1.294093 1.242102 -1.171472 6 1 0 1.984732 1.245113 0.511146 7 6 0 -0.378176 1.410517 0.509725 8 6 0 -1.259561 0.706767 -0.285045 9 1 0 -0.263235 2.480794 0.400930 10 1 0 -0.062732 1.040001 1.480117 11 1 0 -1.845177 1.224630 -1.044145 12 6 0 -1.261023 -0.704401 -0.285008 13 6 0 -0.380999 -1.409900 0.509697 14 1 0 -1.847802 -1.221094 -1.044009 15 1 0 -0.268245 -2.480409 0.400947 16 1 0 -0.064833 -1.040038 1.480106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381770 0.000000 3 H 1.082794 2.149100 0.000000 4 H 1.083330 2.146902 1.818823 0.000000 5 H 2.146903 1.083332 3.083662 2.486365 0.000000 6 H 2.149093 1.082804 2.494021 3.083736 1.818844 7 C 2.892831 2.114572 3.556098 3.558430 2.377240 8 C 3.054731 2.716923 3.869053 3.331683 2.755628 9 H 3.667722 2.568483 4.355058 4.331974 2.536154 10 H 2.883433 2.332379 3.219041 3.752789 2.985422 11 H 3.898071 3.437417 4.815386 3.993742 3.141900 12 C 2.717049 3.054908 3.383906 2.755463 3.332163 13 C 2.114817 2.893048 2.369083 2.377256 3.558845 14 H 3.437667 3.898370 4.134007 3.141909 3.994382 15 H 2.568897 3.668056 2.568070 2.536468 4.332492 16 H 2.332594 2.883586 2.274935 2.985450 3.753093 6 7 8 9 10 6 H 0.000000 7 C 2.368691 0.000000 8 C 3.383663 1.379769 0.000000 9 H 2.567569 1.081915 2.147184 0.000000 10 H 2.274442 1.085563 2.158528 1.811279 0.000000 11 H 4.133709 2.145031 1.089661 2.483693 3.095658 12 C 3.869030 2.425675 1.411169 3.407574 2.755813 13 C 3.556090 2.820418 2.425647 3.893995 2.654246 14 H 4.815496 3.391057 2.153765 4.278163 3.830175 15 H 4.355177 3.893998 3.407548 4.961206 3.687835 16 H 3.218931 2.654250 2.755805 3.687851 2.080040 11 12 13 14 15 11 H 0.000000 12 C 2.153761 0.000000 13 C 3.391016 1.379756 0.000000 14 H 2.445725 1.089662 2.145032 0.000000 15 H 4.278121 2.147172 1.081910 2.483701 0.000000 16 H 3.830168 2.158506 1.085566 3.095629 1.811251 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 1.455824 -0.692201 -0.254140 2 6 0 1.457129 0.689568 -0.254013 3 1 0 1.982609 -1.248904 0.510728 4 1 0 1.291430 -1.244260 -1.171641 5 1 0 1.294091 1.242104 -1.171472 6 1 0 1.984730 1.245116 0.511146 7 6 0 -0.378178 1.410516 0.509725 8 6 0 -1.259562 0.706765 -0.285045 9 1 0 -0.263239 2.480793 0.400930 10 1 0 -0.062734 1.040001 1.480117 11 1 0 -1.845179 1.224627 -1.044145 12 6 0 -1.261022 -0.704403 -0.285008 13 6 0 -0.380997 -1.409901 0.509697 14 1 0 -1.847800 -1.221097 -1.044009 15 1 0 -0.268241 -2.480410 0.400947 16 1 0 -0.064831 -1.040038 1.480106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993125 3.8661879 2.4556764 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.751109022116 -1.308069603950 -0.480255122655 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 2.753574394432 1.303095389214 -0.480015127436 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 3.746588326210 -2.360085985555 0.965135925153 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 2.440449292284 -2.351310458496 -2.214080739303 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 H5 Shell 5 S 6 bf 11 - 11 2.445477315569 2.347236576842 -2.213761375587 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 H6 Shell 6 S 6 bf 12 - 12 3.750595872451 2.352928791298 0.965925830677 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 -0.714653663386 2.665489357757 0.963240529842 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 C8 Shell 8 SP 6 bf 17 - 20 -2.380227639251 1.335591721505 -0.538657108791 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.497450137310 4.688020148387 0.757647775215 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 -0.118549686537 1.965316617151 2.797015651385 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 23 - 23 -3.486883184709 2.314209058796 -1.973148216265 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 24 - 27 -2.382985823380 -1.331129330744 -0.538587188924 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 C13 Shell 13 SP 6 bf 28 - 31 -0.719979175554 -2.664326361963 0.963187617510 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 H14 Shell 14 S 6 bf 32 - 32 -3.491835751293 -2.307539506371 -1.972891213511 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 -0.506901509048 -4.687294827565 0.757679900559 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 -0.122513227483 -1.965387445406 2.796994864398 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 144.0480774817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860230440 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+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=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.49D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.10D-08 Max=2.75D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.19D-09 Max=7.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.95266 -0.92622 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46106 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23494 0.23825 0.23972 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 -0.95266 -0.92622 -0.80596 -0.75186 1 1 C 1S 0.27706 0.50608 -0.11965 -0.12820 -0.40895 2 1PX -0.04588 0.04497 0.03287 -0.05746 -0.03663 3 1PY 0.06291 0.14400 0.08508 -0.08307 0.27845 4 1PZ 0.01258 -0.00507 -0.01092 0.06222 0.00319 5 2 C 1S 0.27710 0.50620 0.11913 -0.12801 0.40898 6 1PX -0.04601 0.04467 -0.03278 -0.05730 0.03719 7 1PY -0.06280 -0.14400 0.08530 0.08330 0.27837 8 1PZ 0.01258 -0.00508 0.01096 0.06224 -0.00314 9 3 H 1S 0.11323 0.21063 -0.07947 -0.01911 -0.28968 10 4 H 1S 0.11893 0.19656 -0.08220 -0.05952 -0.27191 11 5 H 1S 0.11894 0.19665 0.08199 -0.05941 0.27192 12 6 H 1S 0.11326 0.21070 0.07927 -0.01896 0.28969 13 7 C 1S 0.34941 -0.08910 0.47061 0.36862 -0.04145 14 1PX -0.04153 0.11790 -0.05603 0.05864 0.16487 15 1PY -0.09841 0.03972 0.01118 0.08487 0.02292 16 1PZ -0.05784 0.03547 -0.05758 0.12104 0.05070 17 8 C 1S 0.42072 -0.30397 0.28793 -0.26967 -0.18323 18 1PX 0.08914 0.01595 0.08332 0.15010 0.01584 19 1PY -0.06857 0.06953 0.20453 0.20372 -0.12125 20 1PZ 0.05900 -0.01159 0.06469 0.17736 -0.00876 21 9 H 1S 0.12147 -0.01617 0.22681 0.21649 0.00733 22 10 H 1S 0.16159 -0.00763 0.17524 0.23628 0.03395 23 11 H 1S 0.13870 -0.12360 0.13522 -0.18310 -0.11911 24 12 C 1S 0.42070 -0.30423 -0.28772 -0.26957 0.18334 25 1PX 0.08927 0.01572 -0.08293 0.14969 -0.01620 26 1PY 0.06841 -0.06938 0.20474 -0.20409 -0.12113 27 1PZ 0.05899 -0.01164 -0.06469 0.17737 0.00865 28 13 C 1S 0.34935 -0.08955 -0.47054 0.36868 0.04126 29 1PX -0.04136 0.11784 0.05597 0.05840 -0.16481 30 1PY 0.09850 -0.03995 0.01108 -0.08499 0.02325 31 1PZ -0.05782 0.03552 0.05755 0.12102 -0.05075 32 14 H 1S 0.13869 -0.12372 -0.13513 -0.18304 0.11921 33 15 H 1S 0.12144 -0.01639 -0.22679 0.21652 -0.00741 34 16 H 1S 0.16156 -0.00781 -0.17523 0.23629 -0.03406 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S -0.14386 0.01039 -0.00305 -0.02077 0.02204 2 1PX -0.03174 0.00547 0.20008 -0.11009 -0.11511 3 1PY 0.09377 -0.09573 -0.04495 -0.19088 0.56143 4 1PZ 0.04969 -0.13636 0.42613 -0.22207 -0.03004 5 2 C 1S 0.14390 0.01033 -0.00307 -0.02079 0.02205 6 1PX 0.03193 0.00564 0.20011 -0.10968 -0.11616 7 1PY 0.09367 0.09571 0.04448 0.19112 -0.56121 8 1PZ -0.04978 -0.13637 0.42618 -0.22201 -0.03006 9 3 H 1S -0.07772 -0.02120 0.28214 -0.07452 -0.25527 10 4 H 1S -0.12477 0.11920 -0.24204 0.19883 -0.16995 11 5 H 1S 0.12484 0.11918 -0.24205 0.19879 -0.17003 12 6 H 1S 0.07765 -0.02127 0.28215 -0.07450 -0.25519 13 7 C 1S -0.23982 0.06015 -0.00928 -0.00425 0.02886 14 1PX -0.15003 -0.01515 0.08329 0.24103 0.00979 15 1PY -0.11898 0.34628 0.09867 0.04787 0.04874 16 1PZ -0.25300 -0.15537 0.15876 0.30668 0.14808 17 8 C 1S 0.28058 0.00134 0.02509 -0.01989 -0.01975 18 1PX -0.07029 -0.12985 -0.20774 -0.18670 -0.14020 19 1PY 0.16669 0.29735 -0.03775 -0.28592 0.05535 20 1PZ -0.11743 -0.23158 -0.13245 -0.16011 -0.07070 21 9 H 1S -0.18742 0.26317 0.05773 0.03526 0.03370 22 10 H 1S -0.24391 -0.14809 0.10459 0.23678 0.10552 23 11 H 1S 0.25961 0.24384 0.13842 0.04720 0.10215 24 12 C 1S -0.28058 0.00139 0.02503 -0.01989 -0.01981 25 1PX 0.07065 -0.13048 -0.20765 -0.18611 -0.14054 26 1PY 0.16651 -0.29712 0.03820 0.28630 -0.05509 27 1PZ 0.11739 -0.23158 -0.13241 -0.16009 -0.07098 28 13 C 1S 0.23982 0.06012 -0.00923 -0.00424 0.02876 29 1PX 0.14979 -0.01586 0.08312 0.24094 0.00981 30 1PY -0.11933 -0.34620 -0.09890 -0.04829 -0.04939 31 1PZ 0.25295 -0.15539 0.15878 0.30668 0.14794 32 14 H 1S -0.25959 0.24388 0.13836 0.04718 0.10235 33 15 H 1S 0.18746 0.26312 0.05779 0.03523 0.03414 34 16 H 1S 0.24387 -0.14810 0.10461 0.23681 0.10527 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46106 -0.44023 -0.42925 1 1 C 1S 0.02237 -0.01006 0.00122 0.00360 0.00033 2 1PX 0.00020 -0.30455 -0.11590 0.16852 0.15838 3 1PY -0.00315 0.03456 -0.00211 0.10844 -0.00117 4 1PZ 0.04548 0.18646 -0.27195 -0.04911 0.37578 5 2 C 1S -0.02235 -0.01009 -0.00100 0.00359 -0.00036 6 1PX -0.00033 -0.30203 0.12232 0.16826 -0.15855 7 1PY -0.00391 -0.03407 -0.00160 -0.10875 -0.00078 8 1PZ -0.04546 0.19249 0.26786 -0.04932 -0.37571 9 3 H 1S 0.03482 -0.02736 -0.20520 -0.00874 0.28234 10 4 H 1S -0.02462 -0.08944 0.20086 -0.03141 -0.27940 11 5 H 1S 0.02434 -0.09398 -0.19883 -0.03124 0.27936 12 6 H 1S -0.03513 -0.02275 0.20574 -0.00890 -0.28239 13 7 C 1S -0.05073 0.00641 -0.05275 0.00574 -0.01046 14 1PX 0.08799 0.31412 0.11047 -0.07377 0.10612 15 1PY 0.48463 0.04584 -0.01219 0.32995 -0.05724 16 1PZ -0.11746 -0.22323 0.29708 -0.03707 0.23681 17 8 C 1S -0.06366 -0.02239 0.06582 0.04700 0.02026 18 1PX -0.14291 0.28178 -0.25416 -0.04289 -0.14707 19 1PY 0.00425 -0.18474 0.02780 -0.38710 -0.00511 20 1PZ -0.20140 -0.27839 -0.20371 0.19829 -0.13778 21 9 H 1S 0.34735 0.08431 -0.05482 0.26964 -0.06269 22 10 H 1S -0.18660 -0.08913 0.20145 -0.15833 0.18467 23 11 H 1S 0.12705 -0.05152 0.27322 -0.22233 0.16203 24 12 C 1S 0.06364 -0.02380 -0.06534 0.04694 -0.02032 25 1PX 0.14277 0.28749 0.24808 -0.04176 0.14735 26 1PY 0.00390 0.18470 0.02301 0.38721 -0.00566 27 1PZ 0.20132 -0.27399 0.20956 0.19849 0.13733 28 13 C 1S 0.05077 0.00757 0.05258 0.00577 0.01050 29 1PX -0.08703 0.31155 -0.11729 -0.07454 -0.10595 30 1PY 0.48474 -0.04670 -0.01078 -0.32986 -0.05670 31 1PZ 0.11765 -0.22947 -0.29217 -0.03753 -0.23684 32 14 H 1S -0.12694 -0.05735 -0.27190 -0.22264 -0.16183 33 15 H 1S -0.34731 0.08546 0.05282 0.26974 0.06247 34 16 H 1S 0.18673 -0.09337 -0.19942 -0.15865 -0.18449 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S -0.02598 -0.07495 -0.04538 0.07001 0.05843 2 1PX -0.21544 0.47858 0.21446 -0.48714 -0.34852 3 1PY 0.02346 0.09937 0.04196 -0.06975 -0.05595 4 1PZ 0.10795 -0.18641 -0.09097 0.19695 0.14646 5 2 C 1S 0.02522 -0.07521 -0.04529 -0.07008 -0.05845 6 1PX 0.22042 0.47618 0.21368 0.48732 0.34853 7 1PY 0.02202 -0.10047 -0.04227 -0.07069 -0.05659 8 1PZ -0.10979 -0.18508 -0.09064 -0.19694 -0.14639 9 3 H 1S -0.05225 -0.00987 -0.04853 -0.04307 0.00079 10 4 H 1S -0.07574 -0.02306 -0.04270 -0.03125 -0.00190 11 5 H 1S 0.07552 -0.02393 -0.04277 0.03125 0.00194 12 6 H 1S 0.05214 -0.01034 -0.04859 0.04296 -0.00087 13 7 C 1S -0.05725 0.04479 0.08121 0.01826 0.04922 14 1PX -0.46755 0.03766 0.47960 -0.02998 0.34788 15 1PY 0.16032 -0.03912 -0.14517 -0.00646 -0.09859 16 1PZ 0.26472 0.04108 -0.28374 0.02140 -0.18003 17 8 C 1S -0.00052 -0.00638 0.00426 -0.01678 0.05369 18 1PX -0.20481 0.34282 -0.22908 0.34346 -0.30369 19 1PY 0.03541 -0.02239 0.04761 -0.00962 0.00321 20 1PZ 0.25257 -0.29792 0.20923 -0.29236 0.29854 21 9 H 1S 0.04125 -0.00891 -0.00707 0.00187 0.02131 22 10 H 1S -0.00612 0.09707 -0.01203 0.07273 -0.01728 23 11 H 1S -0.05366 0.00692 0.03353 0.01102 -0.00103 24 12 C 1S 0.00043 -0.00638 0.00425 0.01679 -0.05369 25 1PX 0.20844 0.34063 -0.22878 -0.34372 0.30364 26 1PY 0.03517 0.02130 -0.04711 -0.00896 0.00256 27 1PZ -0.25573 -0.29534 0.20895 0.29266 -0.29855 28 13 C 1S 0.05774 0.04417 0.08127 -0.01816 -0.04921 29 1PX 0.46829 0.03292 0.47989 0.03061 -0.34798 30 1PY 0.15983 0.03742 0.14423 -0.00635 -0.09786 31 1PZ -0.26433 0.04387 -0.28376 -0.02177 0.17996 32 14 H 1S 0.05375 0.00640 0.03354 -0.01095 0.00102 33 15 H 1S -0.04136 -0.00852 -0.00708 -0.00185 -0.02129 34 16 H 1S 0.00714 0.09702 -0.01196 -0.07275 0.01731 21 22 23 24 25 V V V V V Eigenvalues -- 0.18493 0.19366 0.20969 0.21010 0.21629 1 1 C 1S 0.01087 0.00311 0.20528 -0.02401 0.01624 2 1PX -0.00022 -0.01142 -0.06672 -0.17246 -0.00058 3 1PY 0.02355 -0.00184 0.62744 0.02437 -0.01625 4 1PZ 0.00049 -0.00455 0.02784 -0.39911 -0.04785 5 2 C 1S -0.01086 0.00310 -0.20499 -0.02592 0.01628 6 1PX 0.00026 -0.01142 0.06948 -0.17175 -0.00050 7 1PY 0.02355 0.00189 0.62755 -0.01830 0.01623 8 1PZ -0.00050 -0.00455 -0.02411 -0.39953 -0.04783 9 3 H 1S 0.00907 0.00538 0.16360 0.41312 0.02809 10 4 H 1S 0.00327 -0.00750 0.16829 -0.36489 -0.06353 11 5 H 1S -0.00329 -0.00750 -0.16505 -0.36644 -0.06353 12 6 H 1S -0.00906 0.00537 -0.16739 0.41174 0.02805 13 7 C 1S -0.03953 -0.14396 0.02933 -0.01867 0.14562 14 1PX 0.13024 0.22039 -0.00109 0.00928 -0.10982 15 1PY 0.22572 0.08894 0.00175 0.04010 -0.40387 16 1PZ 0.02698 0.31196 0.00564 -0.01834 0.07983 17 8 C 1S -0.14352 0.07218 0.00610 0.02426 -0.24210 18 1PX 0.05772 0.29673 0.00658 0.00126 -0.07260 19 1PY 0.56922 0.06195 -0.03707 0.01711 -0.15059 20 1PZ 0.04734 0.29519 -0.00636 0.00459 -0.06982 21 9 H 1S -0.24690 0.04559 -0.02648 -0.02840 0.29802 22 10 H 1S 0.07522 -0.20601 -0.01978 0.03871 -0.28614 23 11 H 1S -0.11071 0.31072 0.01460 -0.02079 0.16603 24 12 C 1S 0.14353 0.07208 -0.00633 0.02410 -0.24188 25 1PX -0.05654 0.29662 -0.00668 0.00116 -0.07217 26 1PY 0.56933 -0.06256 -0.03689 -0.01748 0.15081 27 1PZ -0.04736 0.29510 0.00630 0.00463 -0.06974 28 13 C 1S 0.03953 -0.14392 -0.02911 -0.01887 0.14552 29 1PX -0.12978 0.22017 0.00100 0.00917 -0.10893 30 1PY 0.22594 -0.08936 0.00212 -0.04008 0.40402 31 1PZ -0.02696 0.31189 -0.00547 -0.01837 0.07996 32 14 H 1S 0.11070 0.31073 -0.01443 -0.02087 0.16599 33 15 H 1S 0.24687 0.04557 0.02670 -0.02817 0.29805 34 16 H 1S -0.07521 -0.20597 0.01940 0.03882 -0.28618 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22491 0.22900 0.23494 0.23825 1 1 C 1S -0.00717 0.08909 0.09907 -0.47073 -0.02654 2 1PX -0.01923 0.03855 0.02236 -0.13188 0.00499 3 1PY -0.00763 0.02383 -0.06803 -0.03102 -0.04022 4 1PZ 0.00273 0.01461 -0.01961 -0.06234 0.02916 5 2 C 1S 0.00718 -0.08921 0.09941 0.47086 0.02646 6 1PX 0.01921 -0.03849 0.02258 0.13180 -0.00506 7 1PY -0.00766 0.02383 0.06786 -0.03118 -0.04026 8 1PZ -0.00274 -0.01452 -0.01960 0.06231 -0.02915 9 3 H 1S 0.00317 -0.07177 -0.07811 0.40761 -0.02344 10 4 H 1S 0.00440 -0.03593 -0.10351 0.25297 0.01873 11 5 H 1S -0.00443 0.03612 -0.10368 -0.25315 -0.01864 12 6 H 1S -0.00316 0.07179 -0.07831 -0.40770 0.02349 13 7 C 1S 0.21340 -0.16695 0.39961 0.00819 0.18658 14 1PX -0.23205 -0.01938 0.04616 -0.01074 0.05122 15 1PY -0.03844 0.11582 0.14293 0.01561 0.36969 16 1PZ -0.34132 -0.15133 0.14470 0.01110 -0.00794 17 8 C 1S -0.35228 0.34009 -0.00585 0.07400 0.15113 18 1PX -0.24861 -0.13169 -0.05841 -0.04250 0.07838 19 1PY -0.03096 -0.05515 -0.03315 0.00464 -0.28460 20 1PZ -0.17384 -0.15565 -0.08062 -0.07035 0.10175 21 9 H 1S -0.14855 -0.00133 -0.38470 -0.00024 -0.43425 22 10 H 1S 0.20135 0.31436 -0.32095 0.00328 -0.02454 23 11 H 1S 0.04837 -0.39969 -0.05216 -0.11430 0.11056 24 12 C 1S 0.35238 -0.34015 -0.00643 -0.07398 -0.15145 25 1PX 0.24865 0.13163 -0.05824 0.04259 -0.07889 26 1PY -0.03153 -0.05540 0.03303 0.00452 -0.28420 27 1PZ 0.17391 0.15571 -0.08044 0.07043 -0.10156 28 13 C 1S -0.21342 0.16660 0.39960 -0.00859 -0.18674 29 1PX 0.23209 0.01953 0.04580 0.01070 -0.05065 30 1PY -0.03914 0.11597 -0.14267 0.01567 0.36981 31 1PZ 0.34134 0.15118 0.14475 -0.01125 0.00760 32 14 H 1S -0.04837 0.39979 -0.05168 0.11436 -0.11012 33 15 H 1S 0.14835 0.00173 -0.38442 0.00058 0.43436 34 16 H 1S -0.20131 -0.31408 -0.32111 -0.00291 0.02491 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24445 0.24461 0.24928 1 1 C 1S -0.04509 0.10401 -0.36036 0.06480 2 1PX -0.00374 -0.16453 -0.05035 -0.01036 3 1PY 0.03325 0.00815 0.27295 -0.01620 4 1PZ 0.00745 -0.45072 0.05194 0.00119 5 2 C 1S -0.04511 -0.11110 -0.35799 -0.06478 6 1PX -0.00380 0.16338 -0.05403 0.01033 7 1PY -0.03320 0.00237 -0.27289 -0.01621 8 1PZ 0.00745 0.45162 0.04300 -0.00122 9 3 H 1S 0.04087 0.27439 0.32883 -0.05603 10 4 H 1S 0.04565 -0.42264 0.37851 -0.05667 11 5 H 1S 0.04564 0.42995 0.36993 0.05663 12 6 H 1S 0.04085 -0.26778 0.33390 0.05603 13 7 C 1S 0.09235 -0.00012 0.10180 0.31159 14 1PX -0.12649 0.00514 0.04617 0.02344 15 1PY 0.14319 0.02425 -0.01158 -0.08973 16 1PZ -0.22863 -0.00982 0.05705 0.17354 17 8 C 1S -0.29828 0.01284 0.01749 0.06275 18 1PX 0.06780 0.00986 -0.03865 -0.19794 19 1PY -0.24337 -0.02353 0.01524 0.05233 20 1PZ 0.12819 0.01366 -0.02884 -0.26127 21 9 H 1S -0.19898 -0.02499 -0.06146 -0.10411 22 10 H 1S 0.17192 0.01463 -0.12861 -0.38433 23 11 H 1S 0.39637 0.01035 -0.05151 -0.28377 24 12 C 1S -0.29813 -0.01249 0.01770 -0.06271 25 1PX 0.06839 -0.01067 -0.03845 0.19808 26 1PY 0.24352 -0.02380 -0.01471 0.05190 27 1PZ 0.12827 -0.01422 -0.02851 0.26127 28 13 C 1S 0.09250 0.00215 0.10171 -0.31171 29 1PX -0.12676 -0.00417 0.04627 -0.02361 30 1PY -0.14332 0.02445 0.01103 -0.08965 31 1PZ -0.22867 0.01093 0.05683 -0.17358 32 14 H 1S 0.39647 -0.01136 -0.05122 0.28375 33 15 H 1S -0.19941 0.02374 -0.06189 0.10420 34 16 H 1S 0.17197 -0.01716 -0.12823 0.38443 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11902 2 1PX 0.01108 1.02283 3 1PY -0.05839 -0.00967 1.02277 4 1PZ -0.00608 0.03901 0.00811 1.11573 5 2 C 1S 0.30557 -0.07345 0.49440 0.03030 1.11901 6 1PX -0.07439 0.66186 0.05054 -0.22473 0.01120 7 1PY -0.49427 -0.05297 -0.64640 0.02021 0.05837 8 1PZ 0.03019 -0.22464 -0.01994 0.19346 -0.00608 9 3 H 1S 0.55475 0.38333 -0.39903 0.59519 -0.00971 10 4 H 1S 0.55445 -0.14478 -0.39634 -0.69513 -0.00744 11 5 H 1S -0.00745 0.01683 -0.01205 0.00265 0.55446 12 6 H 1S -0.00971 0.01897 -0.01503 -0.01895 0.55473 13 7 C 1S -0.00427 0.03246 0.00089 -0.01398 0.01370 14 1PX 0.00869 0.00864 -0.02248 -0.00303 0.10890 15 1PY 0.00408 -0.00737 0.01021 0.00282 -0.04835 16 1PZ -0.01255 0.01820 0.01453 -0.00980 -0.06671 17 8 C 1S -0.00625 0.01330 0.00011 -0.00548 -0.00180 18 1PX -0.03930 0.21619 0.02908 -0.08627 -0.02102 19 1PY 0.00583 -0.02345 -0.00579 0.01118 0.00432 20 1PZ 0.02946 -0.17259 -0.02445 0.06740 0.02368 21 9 H 1S 0.00903 0.00547 0.01366 -0.00215 -0.00498 22 10 H 1S -0.00850 0.05385 0.00729 -0.01924 0.00532 23 11 H 1S 0.00346 -0.00329 -0.00006 0.00160 0.00420 24 12 C 1S -0.00181 0.00221 0.00068 0.00572 -0.00624 25 1PX -0.02103 -0.00766 0.02389 -0.00273 -0.03930 26 1PY -0.00427 0.00050 0.00596 -0.00784 -0.00575 27 1PZ 0.02368 0.01319 -0.02098 0.00325 0.02946 28 13 C 1S 0.01369 -0.13449 -0.01928 0.04801 -0.00427 29 1PX 0.10895 -0.39987 -0.08536 0.17379 0.00869 30 1PY 0.04812 -0.14867 -0.01710 0.05778 -0.00409 31 1PZ -0.06668 0.22205 0.04969 -0.09429 -0.01255 32 14 H 1S 0.00420 -0.02529 -0.00139 0.00860 0.00346 33 15 H 1S -0.00498 0.00256 -0.00106 -0.00025 0.00903 34 16 H 1S 0.00532 -0.02226 0.00137 0.01237 -0.00850 6 7 8 9 10 6 1PX 1.02288 7 1PY 0.00966 1.02274 8 1PZ 0.03900 -0.00820 1.11571 9 3 H 1S 0.01902 0.01500 -0.01895 0.86254 10 4 H 1S 0.01683 0.01202 0.00266 -0.01060 0.85613 11 5 H 1S -0.14386 0.39674 -0.69507 0.07691 -0.02616 12 6 H 1S 0.38398 0.39818 0.59536 -0.02605 0.07692 13 7 C 1S -0.13449 0.01952 0.04798 0.00896 0.00880 14 1PX -0.39949 0.08608 0.17361 0.03438 0.03336 15 1PY 0.14944 -0.01754 -0.05809 -0.01421 -0.01343 16 1PZ 0.22197 -0.05011 -0.09424 -0.02080 -0.01840 17 8 C 1S 0.00221 -0.00068 0.00572 0.00203 0.00161 18 1PX -0.00772 -0.02387 -0.00272 0.00864 0.00247 19 1PY -0.00047 0.00601 0.00785 -0.00213 0.00098 20 1PZ 0.01324 0.02096 0.00326 -0.00718 -0.00103 21 9 H 1S 0.00254 0.00107 -0.00024 -0.00197 -0.00232 22 10 H 1S -0.02228 -0.00133 0.01237 0.00585 0.00253 23 11 H 1S -0.02530 0.00144 0.00859 0.00247 0.00308 24 12 C 1S 0.01329 -0.00013 -0.00547 0.00801 0.00072 25 1PX 0.21613 -0.02948 -0.08621 -0.03162 -0.02821 26 1PY 0.02298 -0.00577 -0.01100 -0.00792 -0.00426 27 1PZ -0.17253 0.02476 0.06736 0.03353 0.02077 28 13 C 1S 0.03246 -0.00095 -0.01398 -0.00044 0.00668 29 1PX 0.00871 0.02249 -0.00304 0.02492 0.01391 30 1PY 0.00739 0.01015 -0.00281 0.00037 0.00271 31 1PZ 0.01816 -0.01457 -0.00979 -0.01254 -0.01081 32 14 H 1S -0.00329 0.00007 0.00160 0.00015 0.00670 33 15 H 1S 0.00542 -0.01367 -0.00214 0.00681 0.00619 34 16 H 1S 0.05383 -0.00738 -0.01923 0.00611 0.00105 11 12 13 14 15 11 5 H 1S 0.85613 12 6 H 1S -0.01061 0.86254 13 7 C 1S 0.00667 -0.00043 1.12398 14 1PX 0.01390 0.02495 0.03119 0.98517 15 1PY -0.00274 -0.00043 0.03046 -0.00283 1.08814 16 1PZ -0.01080 -0.01255 0.03546 0.02434 -0.04795 17 8 C 1S 0.00072 0.00801 0.29854 -0.33431 -0.25574 18 1PX -0.02824 -0.03161 0.36433 0.19570 -0.34440 19 1PY 0.00432 0.00799 0.23846 -0.30691 -0.06580 20 1PZ 0.02079 0.03353 0.25177 -0.62781 -0.12702 21 9 H 1S 0.00619 0.00682 0.55288 0.07368 0.80665 22 10 H 1S 0.00105 0.00613 0.55216 0.24660 -0.30687 23 11 H 1S 0.00670 0.00015 -0.01270 0.01421 0.00700 24 12 C 1S 0.00161 0.00203 -0.00277 0.00243 0.01311 25 1PX 0.00247 0.00863 0.00708 0.00222 -0.01874 26 1PY -0.00099 0.00211 -0.00749 0.02567 0.01552 27 1PZ -0.00103 -0.00718 -0.01581 0.02078 0.00111 28 13 C 1S 0.00882 0.00896 -0.03375 -0.04134 0.02950 29 1PX 0.03341 0.03439 -0.04139 -0.22923 0.07249 30 1PY 0.01338 0.01413 -0.02941 -0.07199 0.02696 31 1PZ -0.01842 -0.02080 0.01848 0.12793 -0.04471 32 14 H 1S 0.00308 0.00247 0.03982 -0.05913 -0.02661 33 15 H 1S -0.00233 -0.00197 0.01343 0.01321 -0.00997 34 16 H 1S 0.00253 0.00585 0.00452 0.00084 -0.01641 16 17 18 19 20 16 1PZ 1.07116 17 8 C 1S -0.27035 1.10058 18 1PX -0.51690 -0.05276 1.00952 19 1PY -0.18019 0.02904 -0.02695 0.99313 20 1PZ 0.07698 -0.03461 0.00520 -0.02305 1.05069 21 9 H 1S -0.10556 -0.01343 -0.01603 -0.00251 -0.00267 22 10 H 1S 0.70762 0.00167 -0.02992 -0.00604 0.00067 23 11 H 1S 0.02011 0.56722 -0.42512 0.38048 -0.56412 24 12 C 1S -0.00890 0.28488 -0.01710 -0.48753 0.03090 25 1PX 0.01476 -0.01609 0.36967 0.01255 -0.24234 26 1PY 0.00067 0.48757 -0.01465 -0.64807 0.01680 27 1PZ -0.01488 0.03088 -0.24241 -0.01625 0.31144 28 13 C 1S 0.01849 -0.00277 0.00710 0.00748 -0.01580 29 1PX 0.12799 0.00240 0.00220 -0.02565 0.02079 30 1PY 0.04446 -0.01312 0.01878 0.01553 -0.00116 31 1PZ -0.11515 -0.00890 0.01477 -0.00070 -0.01489 32 14 H 1S -0.02001 -0.01954 0.00768 0.01995 -0.01001 33 15 H 1S -0.00218 0.04892 -0.00316 -0.06705 0.00972 34 16 H 1S 0.00242 -0.01653 0.03883 0.01705 -0.03439 21 22 23 24 25 21 9 H 1S 0.86533 22 10 H 1S -0.00635 0.85079 23 11 H 1S -0.01991 0.07759 0.86249 24 12 C 1S 0.04892 -0.01653 -0.01954 1.10057 25 1PX -0.00300 0.03878 0.00765 -0.05282 1.00960 26 1PY 0.06706 -0.01713 -0.01996 -0.02893 0.02691 27 1PZ 0.00970 -0.03438 -0.01001 -0.03460 0.00527 28 13 C 1S 0.01343 0.00452 0.03981 0.29855 0.36388 29 1PX 0.01322 0.00087 -0.05909 -0.33382 0.19695 30 1PY 0.00994 0.01641 0.02672 0.25640 0.34388 31 1PZ -0.00217 0.00243 -0.02000 -0.27033 -0.51654 32 14 H 1S -0.01274 0.00759 -0.01509 0.56722 -0.42595 33 15 H 1S 0.00219 0.00060 -0.01274 -0.01343 -0.01603 34 16 H 1S 0.00060 0.04887 0.00759 0.00167 -0.02991 26 27 28 29 30 26 1PY 0.99302 27 1PZ 0.02303 1.05068 28 13 C 1S -0.23919 0.25174 1.12398 29 1PX 0.30636 -0.62761 0.03116 0.98522 30 1PY -0.06711 0.12825 -0.03052 0.00304 1.08814 31 1PZ 0.18123 0.07707 0.03544 0.02443 0.04790 32 14 H 1S -0.37963 -0.56407 -0.01270 0.01420 -0.00703 33 15 H 1S 0.00254 -0.00267 0.55288 0.07206 -0.80679 34 16 H 1S 0.00610 0.00068 0.55215 0.24725 0.30638 31 32 33 34 31 1PZ 1.07116 32 14 H 1S 0.02011 0.86250 33 15 H 1S -0.10555 -0.01991 0.86533 34 16 H 1S 0.70761 0.07759 -0.00634 0.85079 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11902 2 1PX 0.00000 1.02283 3 1PY 0.00000 0.00000 1.02277 4 1PZ 0.00000 0.00000 0.00000 1.11573 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11901 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 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 1.02288 7 1PY 0.00000 1.02274 8 1PZ 0.00000 0.00000 1.11571 9 3 H 1S 0.00000 0.00000 0.00000 0.86254 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85613 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85613 12 6 H 1S 0.00000 0.86254 13 7 C 1S 0.00000 0.00000 1.12398 14 1PX 0.00000 0.00000 0.00000 0.98517 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08814 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07116 17 8 C 1S 0.00000 1.10058 18 1PX 0.00000 0.00000 1.00952 19 1PY 0.00000 0.00000 0.00000 0.99313 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05069 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86533 22 10 H 1S 0.00000 0.85079 23 11 H 1S 0.00000 0.00000 0.86249 24 12 C 1S 0.00000 0.00000 0.00000 1.10057 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00960 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 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 1PY 0.99302 27 1PZ 0.00000 1.05068 28 13 C 1S 0.00000 0.00000 1.12398 29 1PX 0.00000 0.00000 0.00000 0.98522 30 1PY 0.00000 0.00000 0.00000 0.00000 1.08814 31 1PZ 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 1PZ 1.07116 32 14 H 1S 0.00000 0.86250 33 15 H 1S 0.00000 0.00000 0.86533 34 16 H 1S 0.00000 0.00000 0.00000 0.85079 Gross orbital populations: 1 1 1 C 1S 1.11902 2 1PX 1.02283 3 1PY 1.02277 4 1PZ 1.11573 5 2 C 1S 1.11901 6 1PX 1.02288 7 1PY 1.02274 8 1PZ 1.11571 9 3 H 1S 0.86254 10 4 H 1S 0.85613 11 5 H 1S 0.85613 12 6 H 1S 0.86254 13 7 C 1S 1.12398 14 1PX 0.98517 15 1PY 1.08814 16 1PZ 1.07116 17 8 C 1S 1.10058 18 1PX 1.00952 19 1PY 0.99313 20 1PZ 1.05069 21 9 H 1S 0.86533 22 10 H 1S 0.85079 23 11 H 1S 0.86249 24 12 C 1S 1.10057 25 1PX 1.00960 26 1PY 0.99302 27 1PZ 1.05068 28 13 C 1S 1.12398 29 1PX 0.98522 30 1PY 1.08814 31 1PZ 1.07116 32 14 H 1S 0.86250 33 15 H 1S 0.86533 34 16 H 1S 0.85079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280348 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280341 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862543 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856134 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856133 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862544 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268450 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.153911 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865331 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850788 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862493 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153875 13 C 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 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.268494 0.000000 0.000000 0.000000 14 H 0.000000 0.862496 0.000000 0.000000 15 H 0.000000 0.000000 0.865331 0.000000 16 H 0.000000 0.000000 0.000000 0.850788 Mulliken charges: 1 1 C -0.280348 2 C -0.280341 3 H 0.137457 4 H 0.143866 5 H 0.143867 6 H 0.137456 7 C -0.268450 8 C -0.153911 9 H 0.134669 10 H 0.149212 11 H 0.137507 12 C -0.153875 13 C -0.268494 14 H 0.137504 15 H 0.134669 16 H 0.149212 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000975 2 C 0.000982 7 C 0.015431 8 C -0.016404 12 C -0.016371 13 C 0.015387 APT charges: 1 1 C -0.303789 2 C -0.303792 3 H 0.150710 4 H 0.135723 5 H 0.135738 6 H 0.150701 7 C -0.219738 8 C -0.194429 9 H 0.154951 10 H 0.122230 11 H 0.154285 12 C -0.194296 13 C -0.219825 14 H 0.154281 15 H 0.154945 16 H 0.122230 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017357 2 C -0.017353 7 C 0.057444 8 C -0.040144 12 C -0.040016 13 C 0.057351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0003 Z= 0.1479 Tot= 0.5518 N-N= 1.440480774817D+02 E-N=-2.461460160513D+02 KE=-2.102705945663D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057673 -1.075220 2 O -0.952660 -0.971420 3 O -0.926218 -0.941261 4 O -0.805959 -0.818322 5 O -0.751856 -0.777571 6 O -0.656490 -0.680200 7 O -0.619271 -0.613097 8 O -0.588271 -0.586494 9 O -0.530480 -0.499584 10 O -0.512341 -0.489804 11 O -0.501752 -0.505147 12 O -0.462278 -0.453815 13 O -0.461063 -0.480602 14 O -0.440229 -0.447713 15 O -0.429252 -0.457699 16 O -0.327555 -0.360855 17 O -0.325332 -0.354725 18 V 0.017321 -0.260066 19 V 0.030664 -0.254560 20 V 0.098255 -0.218325 21 V 0.184935 -0.168046 22 V 0.193656 -0.188140 23 V 0.209692 -0.151711 24 V 0.210097 -0.237060 25 V 0.216289 -0.211594 26 V 0.218222 -0.178894 27 V 0.224912 -0.243696 28 V 0.229003 -0.244547 29 V 0.234944 -0.245870 30 V 0.238247 -0.189032 31 V 0.239724 -0.207089 32 V 0.244454 -0.201746 33 V 0.244611 -0.228606 34 V 0.249276 -0.209637 Total kinetic energy from orbitals=-2.102705945663D+01 Exact polarizability: 62.757 0.006 67.152 6.718 -0.007 33.558 Approx polarizability: 52.475 0.008 60.147 7.647 -0.008 24.971 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 --- -948.3941 -3.4652 -2.6768 -0.1226 -0.0061 1.0783 Low frequencies --- 5.7999 145.1400 200.6603 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5154272 4.8982684 3.6316857 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 -- -948.3941 145.1398 200.6603 Red. masses -- 6.8324 2.0452 4.7265 Frc consts -- 3.6208 0.0254 0.1121 IR Inten -- 15.7435 0.5773 2.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.14 -0.12 0.07 0.04 0.16 0.02 0.21 -0.09 2 6 0.31 -0.14 -0.12 -0.07 0.04 -0.16 -0.01 0.21 0.09 3 1 -0.19 -0.05 0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 4 1 -0.19 -0.05 0.08 0.20 -0.21 0.29 -0.17 0.30 -0.09 5 1 -0.19 0.05 0.08 -0.20 -0.21 -0.30 0.17 0.30 0.09 6 1 -0.19 0.05 0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 7 6 -0.33 0.09 0.09 0.07 -0.05 0.05 0.24 -0.15 -0.10 8 6 0.03 0.11 0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 9 1 -0.10 0.06 0.07 0.06 -0.04 0.14 0.26 -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 1 0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 12 6 0.03 -0.11 0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 13 6 -0.33 -0.09 0.09 -0.07 -0.05 -0.05 -0.24 -0.15 0.10 14 1 0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 15 1 -0.10 -0.06 0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 16 1 0.25 0.07 -0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 4 5 6 A A A Frequencies -- 272.3318 355.0894 406.9092 Red. masses -- 2.6567 2.7481 2.0295 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4123 0.6346 1.2542 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 0.03 0.02 2 6 0.10 0.00 0.07 -0.11 0.00 0.00 0.11 0.03 -0.02 3 1 0.03 0.01 0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 4 1 0.20 0.00 0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 5 1 0.20 0.00 0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 6 1 0.03 -0.01 0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 7 6 0.03 0.07 -0.16 -0.02 0.22 -0.01 0.05 -0.01 -0.06 8 6 -0.14 0.00 0.09 0.13 0.00 0.04 -0.11 -0.03 0.12 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 1 -0.33 -0.04 0.21 0.19 -0.11 -0.10 -0.39 0.01 0.36 12 6 -0.14 0.00 0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 13 6 0.03 -0.07 -0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 14 1 -0.33 0.04 0.21 0.19 0.11 -0.10 0.39 0.01 -0.36 15 1 0.03 -0.06 -0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 16 1 0.12 -0.22 -0.14 -0.02 -0.47 0.07 -0.28 0.02 0.13 7 8 9 A A A Frequencies -- 467.5728 592.4380 662.0559 Red. masses -- 3.6326 2.3566 1.0869 Frc consts -- 0.4679 0.4873 0.2807 IR Inten -- 3.5619 3.2311 5.9864 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 2 6 -0.27 -0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 3 1 0.30 -0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 0.29 4 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 0.47 -0.08 -0.08 5 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 0.47 0.07 -0.08 6 1 -0.29 -0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 0.29 7 6 0.09 0.02 -0.08 0.03 0.09 0.07 0.01 -0.01 0.01 8 6 -0.08 0.04 0.07 0.12 -0.13 0.13 0.00 0.00 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 1 -0.25 0.07 0.22 0.22 -0.05 0.08 0.03 0.00 -0.01 12 6 0.08 0.04 -0.07 -0.12 -0.13 -0.13 0.00 0.00 0.02 13 6 -0.09 0.02 0.08 -0.03 0.09 -0.07 0.01 0.01 0.01 14 1 0.25 0.07 -0.22 -0.22 -0.04 -0.08 0.03 0.00 -0.01 15 1 -0.09 0.02 0.17 0.14 0.08 0.30 0.02 0.01 0.02 16 1 -0.01 0.13 0.00 -0.10 0.48 -0.17 -0.02 0.02 0.02 10 11 12 A A A Frequencies -- 712.9808 796.8489 863.1843 Red. masses -- 1.1619 1.2235 1.0314 Frc consts -- 0.3480 0.4577 0.4528 IR Inten -- 23.7980 0.0023 9.0532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.03 2 6 -0.03 0.00 0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.03 3 1 -0.04 0.01 0.04 0.06 -0.02 -0.04 0.22 0.42 0.16 4 1 0.01 -0.02 0.02 0.03 0.02 -0.03 -0.05 -0.42 0.26 5 1 0.01 0.02 0.02 -0.03 0.02 0.03 -0.04 0.42 0.26 6 1 -0.04 -0.01 0.04 -0.06 -0.02 0.04 0.21 -0.42 0.16 7 6 0.01 0.04 -0.02 0.02 0.03 -0.03 0.00 0.00 0.00 8 6 0.05 0.01 -0.03 0.07 -0.02 -0.03 -0.01 0.00 0.00 9 1 -0.32 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 1 -0.28 0.03 0.24 -0.05 -0.01 0.06 0.03 0.00 -0.03 12 6 0.05 -0.01 -0.03 -0.07 -0.02 0.03 -0.01 0.00 0.00 13 6 0.00 -0.04 -0.02 -0.02 0.03 0.03 0.00 0.00 0.00 14 1 -0.28 -0.02 0.24 0.05 -0.01 -0.06 0.03 0.00 -0.03 15 1 -0.32 -0.10 0.31 0.40 0.11 -0.33 0.00 0.00 0.00 16 1 0.29 0.16 -0.18 -0.36 -0.14 0.20 0.02 -0.01 -0.01 13 14 15 A A A Frequencies -- 898.0603 924.2298 927.1262 Red. masses -- 1.2698 1.1337 1.0662 Frc consts -- 0.6034 0.5706 0.5400 IR Inten -- 8.8623 26.7927 0.8793 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 2 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 3 1 0.21 0.03 -0.10 -0.07 0.02 0.05 -0.45 -0.02 0.25 4 1 0.23 -0.01 -0.07 -0.09 -0.02 0.03 0.46 0.02 -0.13 5 1 0.24 0.01 -0.07 -0.10 0.02 0.03 -0.46 0.02 0.13 6 1 0.21 -0.03 -0.10 -0.07 -0.02 0.04 0.45 -0.02 -0.25 7 6 -0.03 -0.01 0.05 -0.01 0.04 0.01 0.00 0.00 0.00 8 6 0.01 -0.04 -0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 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 1 -0.20 0.06 0.19 -0.34 0.02 0.27 0.00 -0.02 -0.03 12 6 0.01 0.04 -0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 13 6 -0.03 0.01 0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 14 1 -0.20 -0.06 0.19 -0.34 -0.02 0.27 0.00 -0.02 0.03 15 1 -0.32 -0.02 -0.06 0.45 0.03 -0.03 0.01 0.00 0.02 16 1 -0.27 -0.26 0.21 -0.27 0.11 0.05 -0.04 0.01 0.02 16 17 18 A A A Frequencies -- 954.7019 973.5463 1035.6374 Red. masses -- 1.3240 1.4214 1.1319 Frc consts -- 0.7110 0.7937 0.7153 IR Inten -- 5.4528 2.0751 0.7628 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 2 6 0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 -0.02 3 1 0.21 0.02 -0.10 0.00 0.02 0.01 0.28 0.05 -0.16 4 1 0.21 0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 -0.10 5 1 0.20 -0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 0.10 6 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 0.05 0.16 7 6 0.01 0.10 -0.03 -0.02 0.02 0.02 -0.03 -0.03 0.02 8 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 0.01 0.02 -0.02 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 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 0.03 0.07 0.00 12 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 -0.01 0.02 0.02 13 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 0.03 -0.03 -0.02 14 1 0.10 0.11 -0.17 0.48 0.03 -0.42 -0.03 0.07 0.00 15 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 -0.19 -0.08 0.27 16 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 -0.39 -0.02 0.12 19 20 21 A A A Frequencies -- 1047.8452 1092.3288 1092.7071 Red. masses -- 1.4822 1.2140 1.3306 Frc consts -- 0.9589 0.8535 0.9361 IR Inten -- 10.1550 110.8397 2.7210 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.05 0.01 -0.02 0.08 0.01 -0.02 2 6 -0.03 0.00 0.01 0.04 -0.01 -0.02 -0.09 0.01 0.02 3 1 -0.13 -0.02 0.08 -0.32 -0.08 0.17 -0.24 -0.08 0.12 4 1 -0.20 -0.04 0.05 -0.39 -0.08 0.11 -0.31 0.00 0.06 5 1 0.20 -0.04 -0.05 -0.34 0.08 0.10 0.37 -0.02 -0.08 6 1 0.13 -0.02 -0.08 -0.28 0.07 0.15 0.29 -0.10 -0.15 7 6 -0.01 -0.10 0.04 0.05 -0.02 -0.04 -0.07 0.04 0.04 8 6 -0.01 0.06 -0.07 0.00 -0.02 0.02 0.01 -0.01 -0.01 9 1 -0.39 -0.05 -0.28 -0.23 0.04 0.14 0.34 -0.03 -0.11 10 1 0.15 0.31 0.10 -0.30 0.04 0.10 0.35 -0.14 -0.16 11 1 -0.04 0.20 0.06 0.00 -0.06 -0.01 0.00 -0.07 -0.04 12 6 0.01 0.06 0.07 0.00 0.01 0.03 -0.01 -0.02 0.00 13 6 0.01 -0.10 -0.04 0.06 0.02 -0.05 0.06 0.03 -0.03 14 1 0.04 0.20 -0.06 0.00 0.05 0.00 0.00 -0.08 0.04 15 1 0.39 -0.05 0.28 -0.28 -0.04 0.16 -0.30 -0.03 0.08 16 1 -0.15 0.31 -0.10 -0.35 -0.06 0.12 -0.29 -0.13 0.14 22 23 24 A A A Frequencies -- 1132.4385 1176.4172 1247.8374 Red. masses -- 1.4926 1.2991 1.1551 Frc consts -- 1.1277 1.0593 1.0597 IR Inten -- 0.3246 3.2341 0.8774 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 2 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 3 1 -0.14 -0.46 -0.12 -0.05 -0.01 0.03 0.04 0.00 -0.03 4 1 0.03 0.44 -0.17 -0.04 0.00 0.01 0.01 -0.01 0.01 5 1 -0.03 0.44 0.17 -0.04 0.00 0.01 -0.01 -0.01 -0.01 6 1 0.14 -0.46 0.12 -0.05 0.01 0.03 -0.04 0.00 0.03 7 6 0.01 0.00 0.00 0.03 0.04 0.02 0.05 0.00 0.05 8 6 0.00 0.00 0.00 -0.06 0.07 -0.04 -0.01 0.03 -0.02 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 1 -0.01 0.01 0.01 0.20 0.60 0.13 -0.26 -0.55 -0.21 12 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 0.01 0.03 0.02 13 6 -0.01 0.00 0.00 0.03 -0.04 0.02 -0.05 0.00 -0.05 14 1 0.01 0.01 -0.01 0.20 -0.60 0.13 0.26 -0.55 0.21 15 1 0.03 0.00 -0.02 0.04 -0.06 0.14 -0.03 0.01 -0.08 16 1 0.07 0.04 -0.04 0.04 -0.17 0.05 -0.12 0.20 -0.10 25 26 27 A A A Frequencies -- 1298.0662 1306.1345 1324.1713 Red. masses -- 1.1636 1.0428 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1901 0.3209 23.8700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 2 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 3 1 0.03 0.00 -0.02 0.08 0.43 0.23 -0.07 -0.39 -0.29 4 1 0.02 -0.01 0.00 -0.11 0.44 -0.22 0.15 -0.41 0.26 5 1 0.02 0.01 0.00 -0.11 -0.44 -0.22 -0.15 -0.41 -0.26 6 1 0.03 0.00 -0.02 0.08 -0.43 0.23 0.07 -0.39 0.28 7 6 -0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 8 6 0.04 -0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 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 1 0.19 0.30 0.16 0.00 0.01 0.01 0.00 0.01 0.00 12 6 0.04 0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 13 6 -0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 14 1 0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 15 1 -0.16 0.01 -0.30 -0.04 0.00 0.02 0.01 0.00 0.02 16 1 -0.19 0.42 -0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 28 29 30 A A A Frequencies -- 1328.2337 1388.6751 1443.9104 Red. masses -- 1.1035 2.1695 3.9003 Frc consts -- 1.1470 2.4650 4.7910 IR Inten -- 9.6791 15.5474 1.3734 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.04 -0.01 -0.07 0.26 0.03 2 6 0.00 0.00 0.00 0.02 0.04 -0.01 -0.07 -0.26 0.03 3 1 0.00 0.00 -0.01 -0.05 0.02 0.08 0.14 -0.04 -0.31 4 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 0.30 -0.06 0.12 5 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 0.30 0.05 0.12 6 1 0.00 0.00 0.01 -0.05 -0.02 0.08 0.14 0.04 -0.31 7 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 0.03 -0.08 -0.06 8 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.06 0.05 0.21 0.04 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 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 -0.09 -0.03 0.01 12 6 0.02 -0.03 0.03 -0.07 -0.12 -0.06 0.05 -0.21 0.04 13 6 0.03 -0.02 0.03 0.10 -0.07 0.12 0.03 0.08 -0.06 14 1 -0.06 0.17 -0.05 -0.15 0.18 -0.18 -0.09 0.03 0.01 15 1 -0.26 0.00 -0.42 -0.25 -0.06 -0.41 -0.24 0.02 -0.05 16 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 -0.25 -0.08 0.09 31 32 33 A A A Frequencies -- 1605.8036 1609.7301 2704.6721 Red. masses -- 8.9498 7.0483 1.0872 Frc consts -- 13.5972 10.7606 4.6858 IR Inten -- 1.6010 0.1671 0.7445 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.39 -0.01 -0.01 -0.01 0.01 -0.02 0.00 -0.05 2 6 0.01 -0.39 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.05 3 1 -0.11 0.00 -0.18 0.06 0.03 -0.02 0.24 -0.27 0.33 4 1 0.08 0.00 0.19 0.00 0.02 -0.02 0.06 0.26 0.39 5 1 0.08 0.00 0.19 0.00 0.02 0.02 -0.06 0.26 -0.39 6 1 -0.11 0.01 -0.18 -0.05 0.03 0.02 -0.24 -0.27 -0.33 7 6 0.12 0.15 0.13 0.20 0.18 0.20 0.00 0.01 -0.01 8 6 -0.14 -0.35 -0.12 -0.25 -0.21 -0.23 0.00 0.00 0.00 9 1 0.05 0.09 0.04 -0.02 0.16 -0.09 -0.01 -0.08 0.00 10 1 0.11 -0.14 0.02 0.09 -0.16 0.09 0.05 -0.05 0.14 11 1 0.01 -0.03 -0.07 0.08 0.37 0.00 -0.02 0.02 -0.03 12 6 -0.14 0.35 -0.12 0.25 -0.21 0.23 0.00 0.00 0.00 13 6 0.12 -0.15 0.13 -0.20 0.19 -0.20 0.00 0.01 0.01 14 1 0.01 0.03 -0.07 -0.08 0.37 0.00 0.02 0.02 0.03 15 1 0.05 -0.09 0.04 0.02 0.16 0.09 0.01 -0.08 0.00 16 1 0.11 0.13 0.01 -0.09 -0.16 -0.09 -0.05 -0.05 -0.14 34 35 36 A A A Frequencies -- 2708.6864 2711.7407 2735.7972 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8808 IR Inten -- 26.4606 10.0031 86.9878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 2 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 3 1 0.03 -0.03 0.04 -0.06 0.07 -0.09 -0.24 0.29 -0.34 4 1 0.00 0.02 0.02 -0.02 -0.07 -0.10 -0.06 -0.27 -0.39 5 1 0.00 -0.02 0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 6 1 0.03 0.03 0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 7 6 0.01 -0.04 0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 8 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 9 1 0.05 0.35 -0.01 -0.05 -0.37 0.01 0.01 0.06 0.00 10 1 -0.18 0.16 -0.53 0.17 -0.16 0.49 -0.01 0.01 -0.03 11 1 0.09 -0.08 0.11 -0.11 0.10 -0.14 0.02 -0.02 0.02 12 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 6 0.01 0.04 0.04 0.01 0.04 0.04 0.00 0.00 0.00 14 1 0.09 0.08 0.11 0.11 0.10 0.14 0.02 0.02 0.02 15 1 0.05 -0.36 -0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 16 1 -0.18 -0.16 -0.53 -0.17 -0.16 -0.49 -0.01 -0.01 -0.03 37 38 39 A A A Frequencies -- 2752.0865 2758.4186 2762.5855 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7200 4.7288 IR Inten -- 65.8449 90.5884 28.0766 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 2 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 3 1 0.01 -0.01 0.02 -0.19 0.20 -0.28 0.11 -0.12 0.16 4 1 -0.01 -0.02 -0.04 0.07 0.21 0.36 -0.04 -0.13 -0.21 5 1 0.01 -0.02 0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 6 1 -0.01 -0.01 -0.02 -0.19 -0.20 -0.28 -0.11 -0.12 -0.16 7 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 8 6 -0.03 0.03 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 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 1 0.37 -0.32 0.47 -0.16 0.14 -0.20 0.02 -0.01 0.02 12 6 0.03 0.03 0.03 0.01 0.01 0.02 0.00 0.00 0.00 13 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.03 0.02 14 1 -0.37 -0.32 -0.47 -0.16 -0.14 -0.20 -0.01 -0.01 -0.02 15 1 0.02 -0.16 -0.01 0.04 -0.28 -0.03 -0.06 0.50 0.05 16 1 -0.04 -0.03 -0.11 0.02 0.03 0.07 -0.10 -0.13 -0.32 40 41 42 A A A Frequencies -- 2763.7484 2771.6651 2774.1178 Red. masses -- 1.0706 1.0500 1.0525 Frc consts -- 4.8183 4.7523 4.7721 IR Inten -- 118.2956 24.6887 141.0995 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 2 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 3 1 -0.07 0.07 -0.11 0.12 -0.13 0.18 0.21 -0.22 0.31 4 1 0.03 0.10 0.16 -0.04 -0.12 -0.20 -0.07 -0.22 -0.37 5 1 0.03 -0.10 0.16 -0.04 0.12 -0.20 0.07 -0.22 0.37 6 1 -0.07 -0.07 -0.11 0.12 0.13 0.18 -0.21 -0.22 -0.31 7 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 0.01 0.01 0.01 8 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.01 0.10 -0.01 0.06 0.51 -0.05 -0.03 -0.26 0.03 10 1 0.07 -0.07 0.20 0.09 -0.12 0.29 -0.06 0.07 -0.19 11 1 0.34 -0.29 0.42 -0.04 0.03 -0.04 -0.04 0.03 -0.05 12 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 -0.01 0.01 -0.01 14 1 0.34 0.29 0.42 -0.04 -0.03 -0.04 0.04 0.03 0.05 15 1 0.01 -0.10 -0.01 0.06 -0.51 -0.05 0.03 -0.26 -0.03 16 1 0.07 0.07 0.20 0.09 0.12 0.29 0.06 0.07 0.19 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 -- 410.23255 466.80122 734.92632 X 0.99964 0.00043 0.02687 Y -0.00043 1.00000 -0.00003 Z -0.02687 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39931 3.86619 2.45568 1 imaginary frequencies ignored. Zero-point vibrational energy 339298.8 (Joules/Mol) 81.09436 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.82 288.71 391.82 510.89 585.45 (Kelvin) 672.73 852.39 952.55 1025.82 1146.49 1241.93 1292.11 1329.76 1333.93 1373.60 1400.71 1490.05 1507.61 1571.62 1572.16 1629.32 1692.60 1795.36 1867.63 1879.23 1905.18 1911.03 1997.99 2077.46 2310.39 2316.04 3891.42 3897.19 3901.59 3936.20 3959.63 3968.74 3974.74 3976.41 3987.80 3991.33 Zero-point correction= 0.129232 (Hartree/Particle) Thermal correction to Energy= 0.135650 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099768 Sum of electronic and zero-point Energies= 0.242092 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212629 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.775 77.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.931 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.127 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.744 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128760D-45 -45.890218 -105.666132 Total V=0 0.356689D+14 13.552290 31.205301 Vib (Bot) 0.328046D-58 -58.484065 -134.664536 Vib (Bot) 1 0.139899D+01 0.145814 0.335750 Vib (Bot) 2 0.993445D+00 -0.002856 -0.006577 Vib (Bot) 3 0.708808D+00 -0.149471 -0.344170 Vib (Bot) 4 0.517862D+00 -0.285786 -0.658047 Vib (Bot) 5 0.435799D+00 -0.360714 -0.830575 Vib (Bot) 6 0.361481D+00 -0.441914 -1.017546 Vib (Bot) 7 0.254001D+00 -0.595164 -1.370417 Vib (V=0) 0.908747D+01 0.958443 2.206897 Vib (V=0) 1 0.198566D+01 0.297904 0.685949 Vib (V=0) 2 0.161217D+01 0.207412 0.477584 Vib (V=0) 3 0.136742D+01 0.135900 0.312922 Vib (V=0) 4 0.121985D+01 0.086306 0.198726 Vib (V=0) 5 0.116326D+01 0.065679 0.151231 Vib (V=0) 6 0.111698D+01 0.048047 0.110632 Vib (V=0) 7 0.106082D+01 0.025641 0.059040 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134292D+06 5.128049 11.807770 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008232 0.000045186 -0.000009633 2 6 0.000009360 -0.000052337 -0.000000140 3 1 0.000009647 0.000003350 -0.000007648 4 1 0.000015247 0.000002967 -0.000001441 5 1 0.000006439 -0.000002594 0.000001466 6 1 0.000029683 -0.000005809 -0.000017897 7 6 -0.000027788 -0.000006917 -0.000017513 8 6 0.000016757 -0.000017511 0.000014936 9 1 -0.000016321 0.000003843 0.000003804 10 1 -0.000021730 0.000008345 0.000013336 11 1 -0.000003994 0.000002028 0.000005394 12 6 0.000022889 0.000024767 0.000006309 13 6 -0.000032241 0.000004600 0.000003528 14 1 -0.000000013 -0.000001653 0.000002522 15 1 -0.000006979 -0.000002324 -0.000002092 16 1 -0.000009190 -0.000005939 0.000005068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052337 RMS 0.000015933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.36035 0.00161 0.00663 0.00705 0.01164 Eigenvalues --- 0.01176 0.02168 0.02177 0.02593 0.03065 Eigenvalues --- 0.03211 0.03336 0.03558 0.03804 0.05321 Eigenvalues --- 0.06014 0.06346 0.06538 0.08203 0.08960 Eigenvalues --- 0.10262 0.10924 0.12733 0.13479 0.14702 Eigenvalues --- 0.15199 0.18643 0.24282 0.25062 0.27767 Eigenvalues --- 0.35455 0.44658 0.46438 0.53905 0.56074 Eigenvalues --- 0.61754 0.63669 0.65415 0.92213 0.96557 Eigenvalues --- 1.22113 1.22450 Eigenvalue 1 is -3.60D-01 should be greater than 0.000000 Eigenvector: X13 X7 X1 X2 Y2 1 0.43479 0.43466 -0.43045 -0.43022 0.17604 Y1 Z2 Z1 Y12 Y8 1 -0.17525 0.16947 0.16947 0.13886 -0.13880 Angle between quadratic step and forces= 59.88 degrees. Linear search not attempted -- first point. TrRot= 0.000006 0.000003 0.000010 -0.000001 -0.000001 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.75111 0.00001 0.00000 0.00005 0.00005 2.75116 Y1 -1.30807 0.00005 0.00000 -0.00009 -0.00010 -1.30817 Z1 -0.48025 -0.00001 0.00000 0.00006 0.00007 -0.48018 X2 2.75358 0.00001 0.00000 0.00009 0.00010 2.75368 Y2 1.30309 -0.00005 0.00000 -0.00019 -0.00020 1.30289 Z2 -0.48002 0.00000 0.00000 -0.00009 -0.00008 -0.48010 X3 3.74658 0.00001 0.00000 0.00039 0.00039 3.74697 Y3 -2.36009 0.00000 0.00000 0.00003 0.00002 -2.36007 Z3 0.96514 -0.00001 0.00000 -0.00008 -0.00007 0.96507 X4 2.44045 0.00002 0.00000 0.00027 0.00027 2.44072 Y4 -2.35131 0.00000 0.00000 -0.00018 -0.00019 -2.35150 Z4 -2.21408 0.00000 0.00000 0.00007 0.00008 -2.21400 X5 2.44548 0.00001 0.00000 -0.00024 -0.00022 2.44526 Y5 2.34723 0.00000 0.00000 -0.00029 -0.00030 2.34694 Z5 -2.21376 0.00000 0.00000 -0.00009 -0.00008 -2.21384 X6 3.75060 0.00003 0.00000 0.00092 0.00093 3.75153 Y6 2.35292 -0.00001 0.00000 -0.00014 -0.00015 2.35277 Z6 0.96593 -0.00002 0.00000 -0.00072 -0.00070 0.96522 X7 -0.71465 -0.00003 0.00000 -0.00024 -0.00023 -0.71488 Y7 2.66549 -0.00001 0.00000 0.00019 0.00020 2.66569 Z7 0.96324 -0.00002 0.00000 0.00015 0.00016 0.96340 X8 -2.38023 0.00002 0.00000 0.00003 0.00004 -2.38019 Y8 1.33560 -0.00002 0.00000 0.00005 0.00006 1.33566 Z8 -0.53866 0.00001 0.00000 0.00009 0.00009 -0.53856 X9 -0.49744 -0.00002 0.00000 -0.00059 -0.00057 -0.49801 Y9 4.68802 0.00000 0.00000 0.00023 0.00023 4.68826 Z9 0.75765 0.00000 0.00000 0.00010 0.00011 0.75776 X10 -0.11855 -0.00002 0.00000 -0.00059 -0.00059 -0.11913 Y10 1.96532 0.00001 0.00000 0.00051 0.00052 1.96583 Z10 2.79702 0.00001 0.00000 0.00038 0.00039 2.79740 X11 -3.48688 0.00000 0.00000 -0.00014 -0.00012 -3.48700 Y11 2.31422 0.00000 0.00000 0.00007 0.00008 2.31430 Z11 -1.97315 0.00001 0.00000 0.00020 0.00021 -1.97294 X12 -2.38299 0.00002 0.00000 0.00022 0.00022 -2.38277 Y12 -1.33112 0.00002 0.00000 0.00011 0.00012 -1.33101 Z12 -0.53859 0.00001 0.00000 -0.00007 -0.00006 -0.53865 X13 -0.71998 -0.00003 0.00000 -0.00005 -0.00005 -0.72003 Y13 -2.66432 0.00000 0.00000 -0.00003 -0.00003 -2.66435 Z13 0.96319 0.00000 0.00000 0.00003 0.00004 0.96322 X14 -3.49184 0.00000 0.00000 0.00036 0.00037 -3.49147 Y14 -2.30753 0.00000 0.00000 0.00011 0.00013 -2.30741 Z14 -1.97289 0.00000 0.00000 -0.00020 -0.00020 -1.97309 X15 -0.50691 -0.00001 0.00000 -0.00016 -0.00017 -0.50708 Y15 -4.68729 0.00000 0.00000 -0.00003 -0.00003 -4.68732 Z15 0.75768 0.00000 0.00000 -0.00024 -0.00023 0.75745 X16 -0.12252 -0.00001 0.00000 -0.00041 -0.00042 -0.12293 Y16 -1.96539 -0.00001 0.00000 -0.00039 -0.00038 -1.96577 Z16 2.79699 0.00001 0.00000 0.00027 0.00028 2.79728 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000930 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-5.963419D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RPM6|ZDO|C6H10|XY3513|26-Jan-2018| 0||# freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpri nt||Title Card Required||0,1|C,1.455823,-0.692203,-0.25414|C,1.45713,0 .689566,-0.254013|H,1.982607,-1.248907,0.510728|H,1.291428,-1.244262,- 1.171641|H,1.294093,1.242102,-1.171472|H,1.984732,1.245113,0.511146|C, -0.378176,1.410517,0.509725|C,-1.259561,0.706767,-0.285045|H,-0.263235 ,2.480794,0.40093|H,-0.062732,1.040001,1.480117|H,-1.845177,1.22463,-1 .044145|C,-1.261023,-0.704401,-0.285008|C,-0.380999,-1.4099,0.509697|H ,-1.847802,-1.221094,-1.044009|H,-0.268245,-2.480409,0.400947|H,-0.064 833,-1.040038,1.480106||Version=EM64W-G09RevD.01|State=1-A|HF=0.112860 2|RMSD=8.647e-009|RMSF=1.593e-005|ZeroPoint=0.1292321|Thermal=0.135649 6|Dipole=0.2091706,-0.0001247,0.0581799|DipoleDeriv=-0.3825767,0.18392 1,-0.0487652,0.0127105,-0.2247032,-0.0140414,0.070003,-0.0044186,-0.30 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THIEL IN "PRINCIPLES OF ECONOMETRICS" 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 Fri Jan 26 14:27:38 2018.