Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9060. 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 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 1\ diene-optimised-PM6(frequency).chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full --------------------------------------------------------------------- 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 1.33355 -0.86596 0. H 1.88827 0.06156 0. H 1.96892 -1.73982 0. C 0. -0.93489 0. H -0.50408 -1.90704 0. C -0.90985 0.21774 0. H -1.97213 -0.04622 0. C -0.53164 1.49823 0. H -1.2331 2.31995 0. H 0.49977 1.82084 0. 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 1.333549 -0.865963 0.000000 2 1 0 1.888267 0.061563 0.000000 3 1 0 1.968918 -1.739815 0.000000 4 6 0 0.000000 -0.934890 0.000000 5 1 0 -0.504084 -1.907039 0.000000 6 6 0 -0.909851 0.217742 0.000000 7 1 0 -1.972128 -0.046218 0.000000 8 6 0 -0.531639 1.498230 0.000000 9 1 0 -1.233101 2.319953 0.000000 10 1 0 0.499774 1.820839 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080748 0.000000 3 H 1.080422 1.803183 0.000000 4 C 1.335329 2.135058 2.127097 0.000000 5 H 2.112045 3.098183 2.478649 1.095068 0.000000 6 C 2.491437 2.802473 3.481284 1.468465 2.163178 7 H 3.405801 3.861899 4.289535 2.163106 2.370192 8 C 3.011368 2.814242 4.091176 2.490525 3.405380 9 H 4.091180 3.852696 5.170555 3.480595 4.289397 10 H 2.813198 2.241197 3.851836 2.800681 3.860674 6 7 8 9 10 6 C 0.000000 7 H 1.094581 0.000000 8 C 1.335176 2.111949 0.000000 9 H 2.126918 2.478896 1.080406 0.000000 10 H 2.134704 3.097774 1.080689 1.803322 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333549 0.865963 0.000000 2 1 0 1.888267 -0.061563 0.000000 3 1 0 1.968918 1.739815 0.000000 4 6 0 0.000000 0.934890 0.000000 5 1 0 -0.504084 1.907039 0.000000 6 6 0 -0.909851 -0.217742 0.000000 7 1 0 -1.972128 0.046218 0.000000 8 6 0 -0.531639 -1.498230 0.000000 9 1 0 -1.233101 -2.319953 0.000000 10 1 0 0.499774 -1.820839 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7026073 5.8640704 4.5696925 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.520042394784 1.636432722239 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 3.568307495766 -0.116337398891 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 3.720715798109 3.287773682914 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 0.000000000000 1.766685875401 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -0.952580707970 3.603781245759 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.719369211732 -0.411472936599 0.000000000000 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 16 - 16 -3.726781818995 0.087339173437 0.000000000000 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 C8 Shell 8 SP 6 bf 17 - 20 -1.004652111561 -2.831244573046 0.000000000000 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 -2.330223184187 -4.384076000139 0.000000000000 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 0.944435988337 -3.440887231050 0.000000000000 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 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6992718800 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= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=2.45D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469144507443E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=871908. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.70D-01 Max=2.75D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.67D-02 Max=3.33D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=1.19D-02 Max=7.60D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=1.89D-03 Max=7.10D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=2.16D-04 Max=8.51D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=1.90D-05 Max=7.71D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=2.11D-06 Max=8.21D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 10 RMS=2.95D-07 Max=9.29D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 2 RMS=3.57D-08 Max=1.08D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=3.58D-09 Max=1.22D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.79 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") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.03439 -0.94035 -0.80963 -0.67671 -0.62055 Alpha occ. eigenvalues -- -0.55082 -0.52087 -0.45601 -0.43934 -0.43740 Alpha occ. eigenvalues -- -0.35169 Alpha virt. eigenvalues -- 0.01106 0.07397 0.16134 0.18988 0.21337 Alpha virt. eigenvalues -- 0.21560 0.21592 0.23007 0.23270 0.23401 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03439 -0.94035 -0.80963 -0.67671 -0.62055 1 1 C 1S 0.37156 0.47588 0.36540 0.23643 0.05394 2 1PX -0.15379 -0.09572 0.16614 0.34279 0.11582 3 1PY -0.02167 0.04951 -0.01550 -0.09755 0.37123 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.15092 0.16837 0.23390 0.26256 -0.14147 6 3 H 1S 0.12388 0.21235 0.21780 0.19503 0.26228 7 4 C 1S 0.50429 0.32741 -0.29125 -0.30681 -0.01029 8 1PX 0.04006 0.22286 0.32899 0.00659 -0.05046 9 1PY -0.10448 0.10824 0.02312 -0.21546 0.43099 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.17918 0.14411 -0.20629 -0.26358 0.26182 12 6 C 1S 0.50484 -0.32670 -0.29126 0.30662 -0.01081 13 1PX 0.11095 0.05345 0.05414 -0.21211 -0.43068 14 1PY -0.01507 0.24171 -0.32549 -0.04395 -0.05096 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.17947 -0.14389 -0.20644 0.26415 0.26147 17 8 C 1S 0.37237 -0.47505 0.36578 -0.23614 0.05443 18 1PX -0.01488 0.07049 0.05380 -0.17537 -0.33376 19 1PY 0.15483 -0.08132 -0.15807 0.30995 -0.20036 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.12419 -0.21202 0.21805 -0.19441 0.26301 22 10 H 1S 0.15125 -0.16798 0.23407 -0.26255 -0.14098 6 7 8 9 10 O O O O O Eigenvalues -- -0.55082 -0.52087 -0.45601 -0.43934 -0.43740 1 1 C 1S -0.01526 -0.04079 0.03637 0.00171 0.00000 2 1PX -0.42402 0.27982 -0.23996 -0.10754 0.00000 3 1PY 0.18309 0.41136 0.32899 -0.33324 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43702 5 2 H 1S -0.28151 -0.15368 -0.28763 0.20943 0.00000 6 3 H 1S -0.08499 0.33769 0.11884 -0.27528 0.00000 7 4 C 1S 0.01040 -0.04934 -0.08382 -0.05091 0.00000 8 1PX 0.42951 -0.21770 0.28374 0.14257 0.00000 9 1PY 0.03945 0.18954 -0.21626 0.42481 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.55563 11 5 H 1S -0.11674 0.16726 -0.31617 0.23696 0.00000 12 6 C 1S 0.01041 0.04923 0.08344 -0.05135 0.00000 13 1PX 0.06149 0.23508 -0.27870 -0.37782 0.00000 14 1PY -0.42697 -0.16760 0.22380 -0.23917 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.55588 16 7 H 1S -0.11671 -0.16738 0.31754 0.23457 0.00000 17 8 C 1S -0.01537 0.04081 -0.03632 0.00212 0.00000 18 1PX -0.27744 0.33387 0.37785 0.29688 0.00000 19 1PY 0.36956 0.36790 -0.15515 0.18368 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.43736 21 9 H 1S -0.08484 -0.33720 -0.12068 -0.27480 0.00000 22 10 H 1S -0.28179 0.15318 0.28891 0.20787 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35169 0.01106 0.07397 0.16134 0.18988 1 1 C 1S 0.00000 0.00000 0.00000 0.01038 -0.09269 2 1PX 0.00000 0.00000 0.00000 0.08185 0.26670 3 1PY 0.00000 0.00000 0.00000 0.11511 -0.18139 4 1PZ 0.56549 0.55574 0.42471 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.09307 -0.24196 6 3 H 1S 0.00000 0.00000 0.00000 -0.22268 0.08053 7 4 C 1S 0.00000 0.00000 0.00000 -0.27664 -0.02323 8 1PX 0.00000 0.00000 0.00000 0.34181 0.32626 9 1PY 0.00000 0.00000 0.00000 0.47439 -0.23737 10 1PZ 0.42488 -0.43723 -0.56532 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 -0.05717 0.40014 12 6 C 1S 0.00000 0.00000 0.00000 0.27631 -0.02222 13 1PX 0.00000 0.00000 0.00000 0.38131 0.30657 14 1PY 0.00000 0.00000 0.00000 0.44358 -0.26053 15 1PZ -0.42459 -0.43715 0.56535 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.05649 0.39889 17 8 C 1S 0.00000 0.00000 0.00000 -0.00984 -0.09270 18 1PX 0.00000 0.00000 0.00000 0.09249 0.23862 19 1PY 0.00000 0.00000 0.00000 0.10719 -0.21646 20 1PZ -0.56518 0.55577 -0.42475 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.22256 0.08100 22 10 H 1S 0.00000 0.00000 0.00000 -0.09291 -0.24181 16 17 18 19 20 V V V V V Eigenvalues -- 0.21337 0.21560 0.21592 0.23007 0.23270 1 1 C 1S 0.13130 -0.16656 0.11870 0.42412 -0.19343 2 1PX -0.03840 0.43725 -0.34972 0.16952 -0.17346 3 1PY -0.18627 -0.13795 -0.29594 -0.06925 -0.34326 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.26188 -0.21438 -0.17852 -0.39301 -0.05533 6 3 H 1S 0.06755 0.00334 0.33760 -0.32170 0.46306 7 4 C 1S -0.35059 0.29811 -0.25612 -0.01808 -0.03911 8 1PX 0.16822 0.34282 -0.23193 -0.13438 0.04430 9 1PY -0.14273 -0.07378 -0.02251 0.05799 0.27127 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.45413 -0.01899 0.09681 -0.07570 -0.15950 12 6 C 1S 0.34504 -0.30169 -0.25853 -0.01824 0.04241 13 1PX -0.17843 -0.15225 -0.02680 -0.08534 0.25233 14 1PY 0.13564 0.31948 0.22332 0.11836 0.10340 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S -0.45219 0.02018 0.10506 -0.07396 0.15705 17 8 C 1S -0.12860 0.16755 0.11871 0.42573 0.18757 18 1PX -0.16977 -0.23351 0.21254 0.10319 -0.29078 19 1PY -0.07240 0.39925 0.40473 -0.15045 -0.24837 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S -0.06193 0.00216 0.33859 -0.32619 -0.45732 22 10 H 1S 0.25966 0.21259 -0.18635 -0.39133 0.05717 21 22 V V Eigenvalues -- 0.23401 0.24473 1 1 C 1S 0.14502 0.36582 2 1PX -0.15383 0.07835 3 1PY 0.30002 -0.16553 4 1PZ 0.00000 0.00000 5 2 H 1S 0.18518 -0.41270 6 3 H 1S -0.24133 -0.15283 7 4 C 1S -0.30077 0.02227 8 1PX -0.08004 -0.23637 9 1PY -0.24668 0.18555 10 1PZ 0.00000 0.00000 11 5 H 1S 0.33382 -0.21650 12 6 C 1S -0.30147 -0.02326 13 1PX 0.22341 0.23660 14 1PY 0.13657 -0.18669 15 1PZ 0.00000 0.00000 16 7 H 1S 0.33605 0.21806 17 8 C 1S 0.14860 -0.36609 18 1PX -0.32969 -0.18028 19 1PY 0.07711 0.03772 20 1PZ 0.00000 0.00000 21 9 H 1S -0.24646 0.15252 22 10 H 1S 0.18375 0.41370 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12016 2 1PX 0.06291 1.03714 3 1PY -0.00276 -0.00011 1.14501 4 1PZ 0.00000 0.00000 0.00000 1.02154 5 2 H 1S 0.55316 0.39202 -0.71174 0.00000 0.84850 6 3 H 1S 0.55661 0.45131 0.67394 0.00000 -0.00062 7 4 C 1S 0.32477 -0.51255 0.01380 0.00000 0.00423 8 1PX 0.50576 -0.60575 0.04122 0.00000 -0.01964 9 1PY -0.04406 0.05625 0.12153 0.00000 0.00251 10 1PZ 0.00000 0.00000 0.00000 0.96617 0.00000 11 5 H 1S -0.00911 0.02208 -0.01239 0.00000 0.08907 12 6 C 1S -0.00325 0.00791 0.02039 0.00000 -0.02032 13 1PX -0.01649 0.02288 0.00478 0.00000 -0.01752 14 1PY -0.00313 0.02060 0.01784 0.00000 -0.02109 15 1PZ 0.00000 0.00000 0.00000 0.00567 0.00000 16 7 H 1S 0.03978 -0.05213 -0.00088 0.00000 0.00662 17 8 C 1S -0.01939 0.00151 0.01460 0.00000 0.00203 18 1PX -0.01384 -0.01164 0.01621 0.00000 0.00733 19 1PY -0.00486 0.00895 -0.00560 0.00000 0.00989 20 1PZ 0.00000 0.00000 0.00000 -0.25694 0.00000 21 9 H 1S 0.00666 0.00274 -0.00468 0.00000 -0.00268 22 10 H 1S 0.00205 -0.00791 -0.00950 0.00000 0.03304 6 7 8 9 10 6 3 H 1S 0.85173 7 4 C 1S -0.01494 1.10546 8 1PX -0.00710 -0.03998 0.98960 9 1PY 0.00821 0.05049 -0.04147 1.04011 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97848 11 5 H 1S -0.02255 0.56154 -0.37201 0.71575 0.00000 12 6 C 1S 0.05297 0.26358 -0.27146 -0.39137 0.00000 13 1PX 0.05521 0.31766 -0.20642 -0.39543 0.00000 14 1PY 0.05751 0.35518 -0.33808 -0.38180 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.25694 16 7 H 1S -0.01326 -0.02345 0.01121 0.02264 0.00000 17 8 C 1S 0.00666 -0.00326 -0.00081 0.01672 0.00000 18 1PX 0.00521 -0.01800 0.01238 0.00222 0.00000 19 1PY -0.00159 -0.01240 0.01807 0.02824 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00575 21 9 H 1S 0.00713 0.05301 -0.04309 -0.06707 0.00000 22 10 H 1S -0.00269 -0.02035 0.01649 0.02196 0.00000 11 12 13 14 15 11 5 H 1S 0.86233 12 6 C 1S -0.02344 1.10538 13 1PX -0.01942 -0.05849 1.05607 14 1PY -0.01620 0.02713 -0.02555 0.97363 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 16 7 H 1S -0.01268 0.56180 -0.78247 0.19525 0.00000 17 8 C 1S 0.03980 0.32472 0.16068 -0.48161 0.00000 18 1PX -0.01130 -0.13309 0.05984 0.20106 0.00000 19 1PY 0.05089 0.49510 0.21575 -0.54412 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96617 21 9 H 1S -0.01328 -0.01489 -0.00962 0.00500 0.00000 22 10 H 1S 0.00666 0.00424 -0.00698 0.01848 0.00000 16 17 18 19 20 16 7 H 1S 0.86231 17 8 C 1S -0.00909 1.12014 18 1PX 0.01721 0.01739 1.13917 19 1PY -0.01858 -0.06055 0.02436 1.04304 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02141 21 9 H 1S -0.02249 0.55658 -0.54994 -0.59623 0.00000 22 10 H 1S 0.08905 0.55318 0.78359 -0.21497 0.00000 21 22 21 9 H 1S 0.85174 22 10 H 1S -0.00065 0.84847 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12016 2 1PX 0.00000 1.03714 3 1PY 0.00000 0.00000 1.14501 4 1PZ 0.00000 0.00000 0.00000 1.02154 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84850 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 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 6 7 8 9 10 6 3 H 1S 0.85173 7 4 C 1S 0.00000 1.10546 8 1PX 0.00000 0.00000 0.98960 9 1PY 0.00000 0.00000 0.00000 1.04011 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97848 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 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 11 12 13 14 15 11 5 H 1S 0.86233 12 6 C 1S 0.00000 1.10538 13 1PX 0.00000 0.00000 1.05607 14 1PY 0.00000 0.00000 0.00000 0.97363 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 16 7 H 1S 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 16 17 18 19 20 16 7 H 1S 0.86231 17 8 C 1S 0.00000 1.12014 18 1PX 0.00000 0.00000 1.13917 19 1PY 0.00000 0.00000 0.00000 1.04304 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02141 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 21 22 21 9 H 1S 0.85174 22 10 H 1S 0.00000 0.84847 Gross orbital populations: 1 1 1 C 1S 1.12016 2 1PX 1.03714 3 1PY 1.14501 4 1PZ 1.02154 5 2 H 1S 0.84850 6 3 H 1S 0.85173 7 4 C 1S 1.10546 8 1PX 0.98960 9 1PY 1.04011 10 1PZ 0.97848 11 5 H 1S 0.86233 12 6 C 1S 1.10538 13 1PX 1.05607 14 1PY 0.97363 15 1PZ 0.97856 16 7 H 1S 0.86231 17 8 C 1S 1.12014 18 1PX 1.13917 19 1PY 1.04304 20 1PZ 1.02141 21 9 H 1S 0.85174 22 10 H 1S 0.84847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323844 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848495 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851732 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113665 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862335 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113647 7 H 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 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.862312 0.000000 0.000000 0.000000 8 C 0.000000 4.323762 0.000000 0.000000 9 H 0.000000 0.000000 0.851739 0.000000 10 H 0.000000 0.000000 0.000000 0.848469 Mulliken charges: 1 1 C -0.323844 2 H 0.151505 3 H 0.148268 4 C -0.113665 5 H 0.137665 6 C -0.113647 7 H 0.137688 8 C -0.323762 9 H 0.148261 10 H 0.151531 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024072 4 C 0.024000 6 C 0.024041 8 C -0.023970 APT charges: 1 1 C -0.417712 2 H 0.158520 3 H 0.198335 4 C -0.087883 5 H 0.148697 6 C -0.088025 7 H 0.148823 8 C -0.417609 9 H 0.198333 10 H 0.158518 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060856 4 C 0.060815 6 C 0.060798 8 C -0.060757 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0569 Y= 0.0449 Z= 0.0000 Tot= 0.0725 N-N= 7.069927188000D+01 E-N=-1.145143828829D+02 KE=-1.311484116157D+01 Symmetry A' KE=-1.164014033470D+01 Symmetry A" KE=-1.474700826868D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034391 -1.014396 2 O -0.940350 -0.918022 3 O -0.809630 -0.795569 4 O -0.676711 -0.666246 5 O -0.620547 -0.583975 6 O -0.550816 -0.482129 7 O -0.520867 -0.489618 8 O -0.456008 -0.443515 9 O -0.439336 -0.426600 10 O -0.437398 -0.402445 11 O -0.351690 -0.334905 12 V 0.011056 -0.246696 13 V 0.073969 -0.204910 14 V 0.161340 -0.165112 15 V 0.189876 -0.192193 16 V 0.213371 -0.227156 17 V 0.215598 -0.130134 18 V 0.215919 -0.165392 19 V 0.230070 -0.221628 20 V 0.232702 -0.178840 21 V 0.234010 -0.179190 22 V 0.244734 -0.191853 Total kinetic energy from orbitals=-1.311484116157D+01 Exact polarizability: 44.245 6.676 47.437 0.000 0.000 6.697 Approx polarizability: 31.807 0.120 31.852 0.000 0.000 4.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -81.3994 -0.0214 -0.0114 -0.0015 4.0253 7.4389 Low frequencies --- 13.2666 283.3716 479.4078 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.5968585 1.6214365 6.0175385 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 -- -81.3428 283.3713 479.4078 Red. masses -- 1.5050 2.5508 1.1348 Frc consts -- 0.0059 0.1207 0.1537 IR Inten -- 0.0000 0.5850 7.9097 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.09 0.23 0.00 0.00 0.00 0.04 2 1 0.00 0.00 0.46 0.32 0.37 0.00 0.00 0.00 -0.39 3 1 0.00 0.00 -0.11 -0.13 0.40 0.00 0.00 0.00 0.54 4 6 0.00 0.00 -0.13 0.08 -0.06 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 -0.50 -0.04 -0.11 0.00 0.00 0.00 0.22 6 6 0.00 0.00 0.13 0.08 -0.06 0.00 0.00 0.00 -0.07 7 1 0.00 0.00 0.50 0.09 0.07 0.00 0.00 0.00 0.22 8 6 0.00 0.00 -0.08 -0.20 -0.14 0.00 0.00 0.00 0.04 9 1 0.00 0.00 0.11 -0.42 0.04 0.00 0.00 0.00 0.54 10 1 0.00 0.00 -0.46 -0.29 -0.40 0.00 0.00 0.00 -0.39 4 5 6 A' A" A' Frequencies -- 559.2036 680.7694 910.4937 Red. masses -- 2.3530 1.3050 1.5085 Frc consts -- 0.4335 0.3563 0.7368 IR Inten -- 0.1812 0.0000 4.4443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 0.00 0.00 0.00 -0.01 0.06 0.11 0.00 2 1 -0.45 -0.26 0.00 0.00 0.00 0.40 -0.35 -0.19 0.00 3 1 0.23 -0.28 0.00 0.00 0.00 -0.56 0.50 -0.25 0.00 4 6 -0.07 0.22 0.00 0.00 0.00 0.12 0.04 0.07 0.00 5 1 -0.13 0.16 0.00 0.00 0.00 0.12 -0.06 0.01 0.00 6 6 0.23 -0.02 0.00 0.00 0.00 -0.12 -0.06 -0.06 0.00 7 1 0.18 -0.09 0.00 0.00 0.00 -0.12 -0.02 0.06 0.00 8 6 -0.01 -0.10 0.00 0.00 0.00 0.01 -0.09 -0.09 0.00 9 1 -0.33 0.16 0.00 0.00 0.00 0.56 0.36 -0.43 0.00 10 1 -0.15 -0.49 0.00 0.00 0.00 -0.40 0.10 0.39 0.00 7 8 9 A" A" A" Frequencies -- 938.0583 985.9369 1042.0831 Red. masses -- 1.1601 1.4433 1.3553 Frc consts -- 0.6014 0.8266 0.8671 IR Inten -- 40.5389 0.0029 0.0081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.12 2 1 0.00 0.00 -0.25 0.00 0.00 -0.21 0.00 0.00 -0.50 3 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 -0.47 4 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 -0.04 5 1 0.00 0.00 -0.62 0.00 0.00 -0.67 0.00 0.00 -0.02 6 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 0.04 7 1 0.00 0.00 -0.63 0.00 0.00 0.65 0.00 0.00 0.02 8 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.12 9 1 0.00 0.00 0.21 0.00 0.00 -0.05 0.00 0.00 0.48 10 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 0.51 10 11 12 A' A" A' Frequencies -- 1043.8477 1049.0223 1132.7508 Red. masses -- 1.5819 1.3259 1.7313 Frc consts -- 1.0155 0.8597 1.3089 IR Inten -- 28.4010 157.4856 0.2483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.11 0.00 0.00 0.00 -0.12 0.07 -0.03 0.00 2 1 0.36 0.18 0.00 0.00 0.00 0.51 0.31 0.15 0.00 3 1 -0.45 0.23 0.00 0.00 0.00 0.48 0.01 0.04 0.00 4 6 -0.01 0.10 0.00 0.00 0.00 0.03 0.01 0.17 0.00 5 1 0.15 0.18 0.00 0.00 0.00 0.05 0.45 0.37 0.00 6 6 0.11 0.01 0.00 0.00 0.00 0.03 -0.16 -0.05 0.00 7 1 0.14 0.19 0.00 0.00 0.00 0.05 -0.26 -0.53 0.00 8 6 -0.10 -0.07 0.00 0.00 0.00 -0.12 0.04 -0.06 0.00 9 1 0.33 -0.38 0.00 0.00 0.00 0.47 -0.04 -0.02 0.00 10 1 0.09 0.40 0.00 0.00 0.00 0.50 -0.07 -0.34 0.00 13 14 15 A' A' A' Frequencies -- 1268.7899 1299.5816 1330.9128 Red. masses -- 1.1185 1.2636 1.1005 Frc consts -- 1.0608 1.2574 1.1485 IR Inten -- 0.5074 0.0120 10.2257 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 -0.02 0.05 0.00 0.05 -0.01 0.00 2 1 0.24 0.09 0.00 -0.32 -0.14 0.00 -0.38 -0.26 0.00 3 1 0.08 -0.06 0.00 -0.09 0.07 0.00 -0.38 0.30 0.00 4 6 0.01 0.04 0.00 -0.01 -0.09 0.00 0.04 0.01 0.00 5 1 -0.58 -0.28 0.00 0.56 0.23 0.00 -0.17 -0.11 0.00 6 6 0.04 0.02 0.00 0.09 0.04 0.00 0.00 0.04 0.00 7 1 -0.14 -0.64 0.00 -0.09 -0.59 0.00 -0.06 -0.19 0.00 8 6 -0.05 0.03 0.00 -0.05 0.01 0.00 -0.02 0.04 0.00 9 1 -0.08 0.07 0.00 -0.09 0.07 0.00 0.39 -0.30 0.00 10 1 0.03 0.26 0.00 0.06 0.33 0.00 -0.17 -0.44 0.00 16 17 18 A' A' A' Frequencies -- 1351.5565 1774.7560 1778.4467 Red. masses -- 1.2902 9.0245 8.1763 Frc consts -- 1.3885 16.7476 15.2365 IR Inten -- 31.9865 0.2075 0.1444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.00 0.41 -0.01 0.00 -0.35 0.02 0.00 2 1 0.34 0.26 0.00 0.08 -0.22 0.00 -0.07 0.19 0.00 3 1 0.41 -0.34 0.00 0.13 0.16 0.00 -0.08 -0.18 0.00 4 6 -0.05 -0.07 0.00 -0.49 -0.09 0.00 0.39 -0.03 0.00 5 1 0.13 0.04 0.00 -0.18 0.13 0.00 -0.15 -0.24 0.00 6 6 0.06 0.07 0.00 0.00 0.44 0.00 -0.12 0.44 0.00 7 1 -0.01 -0.14 0.00 -0.14 0.18 0.00 -0.22 -0.18 0.00 8 6 -0.04 0.06 0.00 0.09 -0.34 0.00 0.11 -0.39 0.00 9 1 0.42 -0.32 0.00 -0.10 -0.14 0.00 -0.17 -0.14 0.00 10 1 -0.17 -0.39 0.00 0.20 -0.02 0.00 0.23 -0.02 0.00 19 20 21 A' A' A' Frequencies -- 2719.3856 2722.1270 2744.2003 Red. masses -- 1.0794 1.0846 1.0824 Frc consts -- 4.7032 4.7352 4.8025 IR Inten -- 30.6373 1.4068 49.4686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 2 1 0.27 -0.39 0.00 -0.23 0.34 0.00 -0.16 0.22 0.00 3 1 -0.27 -0.33 0.00 0.25 0.30 0.00 0.20 0.25 0.00 4 6 0.01 -0.03 0.00 -0.01 0.01 0.00 0.02 -0.04 0.00 5 1 -0.20 0.39 0.00 0.13 -0.25 0.00 -0.29 0.55 0.00 6 6 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.04 0.01 0.00 7 1 0.35 -0.09 0.00 0.34 -0.08 0.00 0.53 -0.14 0.00 8 6 0.04 0.01 0.00 0.06 0.01 0.00 -0.03 -0.01 0.00 9 1 -0.20 -0.27 0.00 -0.28 -0.38 0.00 0.17 0.23 0.00 10 1 -0.36 0.14 0.00 -0.47 0.18 0.00 0.22 -0.09 0.00 22 23 24 A' A' A' Frequencies -- 2753.6938 2782.7196 2789.2857 Red. masses -- 1.0851 1.0553 1.0544 Frc consts -- 4.8478 4.8145 4.8334 IR Inten -- 134.0442 141.6547 74.0280 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 2 1 0.12 -0.16 0.00 0.25 -0.43 0.00 -0.25 0.42 0.00 3 1 -0.13 -0.16 0.00 0.30 0.41 0.00 -0.29 -0.41 0.00 4 6 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.28 -0.52 0.00 0.02 -0.04 0.00 -0.01 0.02 0.00 6 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.65 -0.17 0.00 -0.04 0.01 0.00 -0.02 0.01 0.00 8 6 -0.03 -0.01 0.00 0.01 -0.04 0.00 0.01 -0.04 0.00 9 1 0.15 0.19 0.00 0.32 0.38 0.00 0.33 0.39 0.00 10 1 0.20 -0.08 0.00 -0.46 0.15 0.00 -0.47 0.15 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 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 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.17459 307.76254 394.93712 X 0.61951 0.78499 0.00000 Y 0.78499 -0.61951 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99357 0.28143 0.21931 Rotational constants (GHZ): 20.70261 5.86407 4.56969 1 imaginary frequencies ignored. Zero-point vibrational energy 205879.7 (Joules/Mol) 49.20643 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.71 689.76 804.57 979.47 1310.00 (Kelvin) 1349.65 1418.54 1499.32 1501.86 1509.31 1629.77 1825.50 1869.81 1914.88 1944.59 2553.47 2558.78 3912.58 3916.53 3948.29 3961.95 4003.71 4013.15 Zero-point correction= 0.078415 (Hartree/Particle) Thermal correction to Energy= 0.082532 Thermal correction to Enthalpy= 0.083476 Thermal correction to Gibbs Free Energy= 0.052311 Sum of electronic and zero-point Energies= 0.125330 Sum of electronic and thermal Energies= 0.129446 Sum of electronic and thermal Enthalpies= 0.130391 Sum of electronic and thermal Free Energies= 0.099225 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.790 14.151 65.593 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.012 8.189 3.833 Vibration 1 0.682 1.704 1.513 Vibration 2 0.836 1.296 0.712 Vibration 3 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.868363D-24 -24.061299 -55.403187 Total V=0 0.101677D+13 12.007224 27.647655 Vib (Bot) 0.150895D-35 -35.821324 -82.481646 Vib (Bot) 1 0.677268D+00 -0.169240 -0.389689 Vib (Bot) 2 0.349038D+00 -0.457127 -1.052574 Vib (Bot) 3 0.278151D+00 -0.555720 -1.279592 Vib (V=0) 0.176685D+01 0.247199 0.569196 Vib (V=0) 1 0.134184D+01 0.127700 0.294040 Vib (V=0) 2 0.110978D+01 0.045236 0.104159 Vib (V=0) 3 0.107216D+01 0.030260 0.069676 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368479D+05 4.566413 10.514555 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034377 0.000026047 0.000000000 2 1 -0.000055184 0.000014428 0.000000000 3 1 -0.000061113 -0.000002650 0.000000000 4 6 -0.000087626 -0.000198111 0.000000000 5 1 0.000100059 0.000198504 0.000000000 6 6 0.000118415 -0.000193323 0.000000000 7 1 0.000014448 0.000000619 0.000000000 8 6 -0.000016736 0.000191863 0.000000000 9 1 -0.000009443 -0.000028106 0.000000000 10 1 0.000031556 -0.000009271 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198504 RMS 0.000080799 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 --- -0.00039 0.00733 0.01133 0.02251 0.02901 Eigenvalues --- 0.05387 0.06102 0.06372 0.07136 0.09743 Eigenvalues --- 0.11152 0.12307 0.15259 0.17253 0.23841 Eigenvalues --- 0.25597 0.35093 0.44662 0.52606 0.61230 Eigenvalues --- 0.62914 0.77265 1.49623 1.49740 Eigenvalue 1 is -3.85D-04 should be greater than 0.000000 Eigenvector: Z2 Z10 Z7 Z5 Z4 1 0.48913 -0.48891 0.48162 -0.48132 -0.11458 Z6 Z8 Z1 Z3 Z9 1 0.11448 -0.11252 0.11247 -0.05733 0.05713 Angle between quadratic step and forces= 59.78 degrees. ClnCor: largest displacement from symmetrization is 5.41D-13 for atom 10. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.93D-32 for atom 2. TrRot= 0.000065 -0.000052 0.000000 -0.000006 0.000000 -0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.52004 -0.00003 0.00000 -0.00025 -0.00021 2.51983 Y1 -1.63643 0.00003 0.00000 0.00004 -0.00005 -1.63648 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 3.56831 -0.00006 0.00000 -0.00149 -0.00143 3.56688 Y2 0.11634 0.00001 0.00000 0.00073 0.00063 0.11697 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.72072 -0.00006 0.00000 -0.00044 -0.00041 3.72030 Y3 -3.28777 0.00000 0.00000 0.00005 -0.00005 -3.28782 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 -0.00009 0.00000 -0.00016 -0.00012 -0.00012 Y4 -1.76669 -0.00020 0.00000 -0.00061 -0.00066 -1.76735 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -0.95258 0.00010 0.00000 0.00006 0.00008 -0.95250 Y5 -3.60378 0.00020 0.00000 0.00028 0.00023 -3.60355 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -1.71937 0.00012 0.00000 0.00078 0.00085 -1.71852 Y6 0.41147 -0.00019 0.00000 -0.00017 -0.00020 0.41127 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -3.72678 0.00001 0.00000 0.00066 0.00073 -3.72606 Y7 -0.08734 0.00000 0.00000 0.00015 0.00015 -0.08719 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -1.00465 -0.00002 0.00000 0.00030 0.00040 -1.00425 Y8 2.83124 0.00019 0.00000 0.00021 0.00017 2.83141 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -2.33022 -0.00001 0.00000 -0.00043 -0.00031 -2.33053 Y9 4.38408 -0.00003 0.00000 -0.00053 -0.00055 4.38353 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.94444 0.00003 0.00000 0.00031 0.00042 0.94486 Y10 3.44089 -0.00001 0.00000 0.00039 0.00032 3.44121 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.001428 0.001800 YES RMS Displacement 0.000422 0.001200 YES Predicted change in Energy=-2.598985D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 16:12:52 2018.