View source for Log. File1C6H10freq

 Entering Gaussian System, Link 0=g03
 Initial command:
 /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73816/Gau-10502.inp -scrdir=/home/scan-user-1/run/73816/
 Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID=     10503.
  
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 This is part of the Gaussian(R) 09 program.  It is based on
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 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
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 Warning -- This program may not be used in any manner that
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 Cite this work as:
 Gaussian 09, Revision C.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, 2010.
 
 ******************************************
 Gaussian 09:  EM64L-G09RevC.01 23-Sep-2011
                 5-Mar-2013 
 ******************************************
 %nprocshared=4
 Will use up to    4 processors via shared memory.
 %mem=7000MB
 %NoSave
 %Chk=chk.chk
 %rwf=/tmp/pbs.3962534.cx1b/rwf
 ---------------------------------------
 # freq b3lyp/6-31g(d) geom=connectivity
 ---------------------------------------
 1/10=4,30=1,38=1,57=2/1,3;
 2/12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3;
 4//1;
 5/5=2,38=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=2,8=2,9=2,10=2,18=1,28=1/1;
 7/8=1,10=1,25=1/1,2,3,16;
 1/10=4,30=1/3;
 99//99;
 ------------
 react_antici
 ------------
 Charge =  0 Multiplicity = 1
 Symbolic Z-Matrix:
 C                    -0.5594    0.17824  -0.50447 
 C                     0.5594   -0.17824   0.50447 
 H                    -0.24361  -0.16169  -1.50152 
 H                    -0.66819   1.2692   -0.56368 
 H                     0.24361   0.16169   1.50152 
 H                     0.66819  -1.2692    0.56368 
 C                     1.88113   0.44562   0.14892 
 C                     2.99807  -0.22526  -0.13503 
 H                     1.8965    1.53687   0.1157 
 H                     3.9234    0.28352  -0.39221 
 H                     3.03126  -1.31311  -0.11681 
 C                    -1.88113  -0.44562  -0.14892 
 C                    -2.99807   0.22526   0.13503 
 H                    -1.8965   -1.53687  -0.1157 
 H                    -3.9234   -0.28352   0.39221 
 H                    -3.03126   1.31311   0.11681 
 

 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       -0.559398    0.178244   -0.504470
      2          6           0        0.559398   -0.178244    0.504470
      3          1           0       -0.243606   -0.161687   -1.501520
      4          1           0       -0.668190    1.269202   -0.563680
      5          1           0        0.243606    0.161687    1.501520
      6          1           0        0.668190   -1.269202    0.563680
      7          6           0        1.881128    0.445619    0.148916
      8          6           0        2.998072   -0.225257   -0.135032
      9          1           0        1.896504    1.536871    0.115699
     10          1           0        3.923404    0.283523   -0.392206
     11          1           0        3.031256   -1.313105   -0.116808
     12          6           0       -1.881128   -0.445619   -0.148916
     13          6           0       -2.998072    0.225257    0.135032
     14          1           0       -1.896504   -1.536871   -0.115699
     15          1           0       -3.923404   -0.283523    0.392206
     16          1           0       -3.031256    1.313105    0.116808
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548143   0.000000
     3  H    1.099721   2.160807   0.000000
     4  H    1.097967   2.177847   1.762742   0.000000
     5  H    2.160807   1.099721   3.059444   2.514560   0.000000
     6  H    2.177847   1.097967   2.514560   3.082263   1.762742
     7  C    2.540585   1.504192   2.758125   2.772202   2.142810
     8  C    3.599290   2.521568   3.518495   3.982289   3.227245
     9  H    2.874358   2.209211   3.174991   2.666619   2.558066
    10  H    4.485443   3.511950   4.335062   4.699330   4.140284
    11  H    3.907326   2.789978   3.737367   4.533641   3.544713
    12  C    1.504192   2.540585   2.142810   2.140995   2.758125
    13  C    2.521568   3.599290   3.227245   2.646955   3.518495
    14  H    2.209211   2.874358   2.558066   3.095721   3.174991
    15  H    3.511950   4.485443   4.140284   3.731098   4.335062
    16  H    2.789978   3.907326   3.544713   2.459486   3.737367
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.140995   0.000000
     8  C    2.646955   1.333516   0.000000
     9  H    3.095721   1.091866   2.093183   0.000000
    10  H    3.731098   2.118957   1.086846   2.436631   0.000000
    11  H    2.459486   2.118139   1.088507   3.076375   1.849593
    12  C    2.772202   3.877832   4.884193   4.274435   5.855205
    13  C    3.982289   4.884193   6.019106   5.067305   6.941772
    14  H    2.666619   4.274435   5.067305   4.887570   6.104230
    15  H    4.699330   5.855205   6.941772   6.104230   7.906278
    16  H    4.533641   4.988495   6.227582   4.932838   7.048860
                   11         12         13         14         15
    11  H    0.000000
    12  C    4.988495   0.000000
    13  C    6.227582   1.333516   0.000000
    14  H    4.932838   1.091866   2.093183   0.000000
    15  H    7.048860   2.118957   1.086846   2.436631   0.000000
    16  H    6.611022   2.118139   1.088507   3.076375   1.849593
                   16
    16  H    0.000000
 Stoichiometry    C6H10
 Framework group  CI[X(C6H10)]
 Deg. of freedom    21
 Full point group                 CI      NOp   2
 Largest Abelian subgroup         CI      NOp   2
 Largest concise Abelian subgroup CI      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -0.559398    0.178244   -0.504470
      2          6           0        0.559398   -0.178244    0.504470
      3          1           0       -0.243606   -0.161687   -1.501520
      4          1           0       -0.668190    1.269202   -0.563680
      5          1           0        0.243606    0.161687    1.501520
      6          1           0        0.668190   -1.269202    0.563680
      7          6           0        1.881128    0.445619    0.148916
      8          6           0        2.998072   -0.225257   -0.135032
      9          1           0        1.896504    1.536871    0.115699
     10          1           0        3.923404    0.283523   -0.392206
     11          1           0        3.031256   -1.313105   -0.116808
     12          6           0       -1.881128   -0.445619   -0.148916
     13          6           0       -2.998072    0.225257    0.135032
     14          1           0       -1.896504   -1.536871   -0.115699
     15          1           0       -3.923404   -0.283523    0.392206
     16          1           0       -3.031256    1.313105    0.116808
 ---------------------------------------------------------------------
 Rotational constants (GHZ):     16.2705811      1.3349190      1.3145436
 Standard basis: 6-31G(d) (6D, 7F)
 There are    55 symmetry adapted basis functions of AG  symmetry.
 There are    55 symmetry adapted basis functions of AU  symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   110 basis functions,   208 primitive gaussians,   110 cartesian basis functions
    23 alpha electrons       23 beta electrons
       nuclear repulsion energy       211.4885473999 Hartrees.
 NAtoms=   16 NActive=   16 NUniq=    8 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
 NBasis=   110 RedAO= T  NBF=    55    55
 NBsUse=   110 1.00D-06 NBFU=    55    55
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 Initial guess orbital symmetries:
       Occupied  (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU)
                 (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG)
                 (AG) (AU) (AG)
       Virtual   (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG)
                 (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU)
                 (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU)
                 (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU)
                 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG)
                 (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU)
                 (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG)
                 (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG)
                 (AU) (AG) (AU) (AG) (AU) (AG) (AU)
 The electronic state of the initial guess is 1-AG.
 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.
 Keep R1 ints in memory in canonical form, NReq=19759383.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -234.611702734     A.U. after   13 cycles
             Convg  =    0.2154D-08             -V/T =  2.0103
 Range of M.O.s used for correlation:     1   110
 NBasis=   110 NAE=    23 NBE=    23 NFC=     0 NFV=     0
 NROrb=    110 NOA=    23 NOB=    23 NVA=    87 NVB=    87
 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 doing MaxLOS=2.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFDir/FoFCou used for L=0 through L=2.
 End of G2Drv Frequency-dependent properties file   721 does not exist.
 End of G2Drv Frequency-dependent properties file   722 does not exist.
          IDoAtm=1111111111111111
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Keep R1 ints in memory in canonical form, NReq=19463325.
          There are    27 degrees of freedom in the 1st order CPHF.  IDoFFX=4.
     27 vectors produced by pass  0 Test12= 7.41D-15 3.70D-09 XBig12= 7.63D+01 5.71D+00.
 AX will form    27 AO Fock derivatives at one time.
     27 vectors produced by pass  1 Test12= 7.41D-15 3.70D-09 XBig12= 1.18D+01 8.55D-01.
     27 vectors produced by pass  2 Test12= 7.41D-15 3.70D-09 XBig12= 4.87D-01 1.40D-01.
     27 vectors produced by pass  3 Test12= 7.41D-15 3.70D-09 XBig12= 3.73D-03 1.06D-02.
     27 vectors produced by pass  4 Test12= 7.41D-15 3.70D-09 XBig12= 1.18D-05 4.13D-04.
     21 vectors produced by pass  5 Test12= 7.41D-15 3.70D-09 XBig12= 1.20D-08 1.63D-05.
      4 vectors produced by pass  6 Test12= 7.41D-15 3.70D-09 XBig12= 1.48D-11 5.14D-07.
      1 vectors produced by pass  7 Test12= 7.41D-15 3.70D-09 XBig12= 1.96D-14 2.20D-08.
 Inverted reduced A of dimension   161 with in-core refinement.
 Isotropic polarizability for W=    0.000000       63.29 Bohr**3.
 End of Minotr Frequency-dependent properties file   721 does not exist.
 End of Minotr Frequency-dependent properties file   722 does not exist.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU)
                 (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG)
                 (AG) (AU) (AG)
       Virtual   (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU)
                 (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG)
                 (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU)
                 (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU)
                 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG)
                 (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU)
                 (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG)
                 (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG)
                 (AU) (AG) (AU) (AG) (AU) (AG) (AU)
 The electronic state is 1-AG.
 Alpha  occ. eigenvalues --  -10.18735 -10.18721 -10.18699 -10.18694 -10.17617
 Alpha  occ. eigenvalues --  -10.17617  -0.80863  -0.76793  -0.70913  -0.63051
 Alpha  occ. eigenvalues --   -0.55580  -0.54729  -0.47486  -0.45811  -0.43915
 Alpha  occ. eigenvalues --   -0.40099  -0.39954  -0.38019  -0.35063  -0.33827
 Alpha  occ. eigenvalues --   -0.32901  -0.25910  -0.24664
 Alpha virt. eigenvalues --    0.01992   0.02742   0.10996   0.11371   0.12810
 Alpha virt. eigenvalues --    0.14702   0.15084   0.15796   0.18783   0.18829
 Alpha virt. eigenvalues --    0.19137   0.20590   0.24363   0.29685   0.31244
 Alpha virt. eigenvalues --    0.37519   0.37744   0.48796   0.51644   0.53033
 Alpha virt. eigenvalues --    0.53182   0.54847   0.58045   0.60564   0.60754
 Alpha virt. eigenvalues --    0.65080   0.66974   0.67848   0.68782   0.70381
 Alpha virt. eigenvalues --    0.74650   0.76293   0.79363   0.83500   0.84899
 Alpha virt. eigenvalues --    0.86693   0.87554   0.90041   0.90130   0.93154
 Alpha virt. eigenvalues --    0.93339   0.95921   0.96569   0.99380   1.10446
 Alpha virt. eigenvalues --    1.17509   1.18920   1.30466   1.30976   1.33681
 Alpha virt. eigenvalues --    1.37829   1.47345   1.48763   1.60917   1.62160
 Alpha virt. eigenvalues --    1.67723   1.71127   1.75443   1.85539   1.90204
 Alpha virt. eigenvalues --    1.91171   1.94119   1.98940   1.99924   2.01709
 Alpha virt. eigenvalues --    2.08911   2.13630   2.20150   2.23359   2.25374
 Alpha virt. eigenvalues --    2.34895   2.35735   2.41820   2.46366   2.51928
 Alpha virt. eigenvalues --    2.59881   2.61735   2.78447   2.78811   2.85132
 Alpha virt. eigenvalues --    2.93619   4.10563   4.12836   4.18607   4.32167
 Alpha virt. eigenvalues --    4.39387   4.51475
          Condensed to atoms (all electrons):
              1          2          3          4          5          6
     1  C    5.054573   0.351923   0.363102   0.367797  -0.043998  -0.038447
     2  C    0.351923   5.054573  -0.043998  -0.038447   0.363102   0.367797
     3  H    0.363102  -0.043998   0.596267  -0.035492   0.006300  -0.004591
     4  H    0.367797  -0.038447  -0.035492   0.597700  -0.004591   0.005352
     5  H   -0.043998   0.363102   0.006300  -0.004591   0.596267  -0.035492
     6  H   -0.038447   0.367797  -0.004591   0.005352  -0.035492   0.597700
     7  C   -0.041045   0.388354   0.000499  -0.002063  -0.032383  -0.037936
     8  C   -0.001603  -0.032351   0.001655   0.000082   0.000825  -0.006777
     9  H   -0.002103  -0.056889  -0.000168   0.004040  -0.001959   0.005400
    10  H   -0.000103   0.004904  -0.000051   0.000005  -0.000207   0.000054
    11  H    0.000191  -0.012410   0.000066   0.000020   0.000154   0.007090
    12  C    0.388354  -0.041045  -0.032383  -0.037936   0.000499  -0.002063
    13  C   -0.032351  -0.001603   0.000825  -0.006777   0.001655   0.000082
    14  H   -0.056889  -0.002103  -0.001959   0.005400  -0.000168   0.004040
    15  H    0.004904  -0.000103  -0.000207   0.000054  -0.000051   0.000005
    16  H   -0.012410   0.000191   0.000154   0.007090   0.000066   0.000020
              7          8          9         10         11         12
     1  C   -0.041045  -0.001603  -0.002103  -0.000103   0.000191   0.388354
     2  C    0.388354  -0.032351  -0.056889   0.004904  -0.012410  -0.041045
     3  H    0.000499   0.001655  -0.000168  -0.000051   0.000066  -0.032383
     4  H   -0.002063   0.000082   0.004040   0.000005   0.000020  -0.037936
     5  H   -0.032383   0.000825  -0.001959  -0.000207   0.000154   0.000499
     6  H   -0.037936  -0.006777   0.005400   0.000054   0.007090  -0.002063
     7  C    4.770363   0.684998   0.367102  -0.024702  -0.035273   0.003961
     8  C    0.684998   5.007037  -0.047489   0.365378   0.368722  -0.000045
     9  H    0.367102  -0.047489   0.610139  -0.008201   0.006120   0.000030
    10  H   -0.024702   0.365378  -0.008201   0.568443  -0.043775   0.000002
    11  H   -0.035273   0.368722   0.006120  -0.043775   0.574895  -0.000008
    12  C    0.003961  -0.000045   0.000030   0.000002  -0.000008   4.770363
    13  C   -0.000045  -0.000001   0.000000   0.000000   0.000000   0.684998
    14  H    0.000030   0.000000   0.000006   0.000000   0.000000   0.367102
    15  H    0.000002   0.000000   0.000000   0.000000   0.000000  -0.024702
    16  H   -0.000008   0.000000   0.000000   0.000000   0.000000  -0.035273
             13         14         15         16
     1  C   -0.032351  -0.056889   0.004904  -0.012410
     2  C   -0.001603  -0.002103  -0.000103   0.000191
     3  H    0.000825  -0.001959  -0.000207   0.000154
     4  H   -0.006777   0.005400   0.000054   0.007090
     5  H    0.001655  -0.000168  -0.000051   0.000066
     6  H    0.000082   0.004040   0.000005   0.000020
     7  C   -0.000045   0.000030   0.000002  -0.000008
     8  C   -0.000001   0.000000   0.000000   0.000000
     9  H    0.000000   0.000006   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    0.684998   0.367102  -0.024702  -0.035273
    13  C    5.007037  -0.047489   0.365378   0.368722
    14  H   -0.047489   0.610139  -0.008201   0.006120
    15  H    0.365378  -0.008201   0.568443  -0.043775
    16  H    0.368722   0.006120  -0.043775   0.574895
 Mulliken atomic charges:
              1
     1  C   -0.301896
     2  C   -0.301896
     3  H    0.149982
     4  H    0.137767
     5  H    0.149982
     6  H    0.137767
     7  C   -0.041853
     8  C   -0.340432
     9  H    0.123974
    10  H    0.138252
    11  H    0.134207
    12  C   -0.041853
    13  C   -0.340432
    14  H    0.123974
    15  H    0.138252
    16  H    0.134207
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  C   -0.014148
     2  C   -0.014148
     7  C    0.082121
     8  C   -0.067973
    12  C    0.082121
    13  C   -0.067973
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 APT atomic charges:
              1
     1  C    0.103701
     2  C    0.103701
     3  H   -0.043759
     4  H   -0.041185
     5  H   -0.043759
     6  H   -0.041185
     7  C    0.069930
     8  C   -0.106864
     9  H   -0.013611
    10  H    0.013846
    11  H    0.017942
    12  C    0.069930
    13  C   -0.106864
    14  H   -0.013611
    15  H    0.013846
    16  H    0.017942
 Sum of APT charges=   0.00000
 APT Atomic charges with hydrogens summed into heavy atoms:
              1
     1  C    0.018757
     2  C    0.018757
     3  H    0.000000
     4  H    0.000000
     5  H    0.000000
     6  H    0.000000
     7  C    0.056320
     8  C   -0.075077
     9  H    0.000000
    10  H    0.000000
    11  H    0.000000
    12  C    0.056320
    13  C   -0.075077
    14  H    0.000000
    15  H    0.000000
    16  H    0.000000
 Sum of APT charges=   0.00000
 Electronic spatial extent (au):  <R**2>=            926.1823
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -38.3818   YY=            -35.7635   ZZ=            -40.5730
   XY=              0.0851   XZ=             -1.1519   YZ=              0.1010
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -0.1424   YY=              2.4759   ZZ=             -2.3335
   XY=              0.0851   XZ=             -1.1519   YZ=              0.1010
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=              0.0000
  XXY=              0.0000  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1038.2671 YYYY=           -100.1703 ZZZZ=            -84.2191 XXXY=              8.1720
 XXXZ=            -27.9316 YYYX=              0.5174 YYYZ=              0.9527 ZZZX=              0.2333
 ZZZY=              2.0507 XXYY=           -187.2644 XXZZ=           -215.7640 YYZZ=            -33.3399
 XXYZ=             -1.7506 YYXZ=             -0.3394 ZZXY=              0.8867
 N-N= 2.114885473999D+02 E-N=-9.649437580979D+02  KE= 2.322230940690D+02
 Symmetry AG   KE= 1.176805840637D+02
 Symmetry AU   KE= 1.145425100053D+02
  Exact polarizability:  93.120  -8.578  58.952  -9.518   1.150  37.811
 Approx polarizability: 117.150 -19.639  87.977 -15.899   4.343  53.967
 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 ---  -18.8356  -11.7240   -0.0006   -0.0003   -0.0002    1.7246
 Low frequencies ---   72.7097   80.1378  120.0090
 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
                    AU                     AU                     AG
 Frequencies --    72.7097                80.1378               120.0047
 Red. masses --     2.7177                 2.6711                 2.4714
 Frc consts  --     0.0085                 0.0101                 0.0210
 IR Inten    --     0.0184                 0.1187                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.01   0.13    -0.01   0.18   0.05    -0.06   0.09   0.10
     2   6     0.04  -0.01   0.13    -0.01   0.18   0.05     0.06  -0.09  -0.10
     3   1     0.05  -0.03   0.14     0.05   0.30   0.03    -0.19   0.25   0.00
     4   1     0.04  -0.01   0.10    -0.11   0.18   0.15    -0.06   0.10   0.29
     5   1     0.05  -0.03   0.14     0.05   0.30   0.03     0.19  -0.25   0.00
     6   1     0.04  -0.01   0.10    -0.11   0.18   0.15     0.06  -0.10  -0.29
     7   6     0.02   0.00   0.10     0.05   0.00  -0.05     0.03  -0.04  -0.13
     8   6    -0.05   0.01  -0.22    -0.04  -0.18  -0.01     0.13   0.02   0.10
     9   1     0.07   0.01   0.32     0.19  -0.01  -0.17    -0.06  -0.04  -0.28
    10   1    -0.07   0.02  -0.26     0.02  -0.33  -0.10     0.11   0.07   0.12
    11   1    -0.10   0.00  -0.45    -0.19  -0.18   0.11     0.23   0.03   0.27
    12   6     0.02   0.00   0.10     0.05   0.00  -0.05    -0.03   0.04   0.13
    13   6    -0.05   0.01  -0.22    -0.04  -0.18  -0.01    -0.13  -0.02  -0.10
    14   1     0.07   0.01   0.32     0.19  -0.01  -0.17     0.06   0.04   0.28
    15   1    -0.07   0.02  -0.26     0.02  -0.33  -0.10    -0.11  -0.07  -0.12
    16   1    -0.10   0.00  -0.45    -0.19  -0.18   0.11    -0.23  -0.03  -0.27
                     4                      5                      6
                    AU                     AG                     AG
 Frequencies --   219.7578               348.8473               394.2855
 Red. masses --     1.7687                 2.4945                 1.9800
 Frc consts  --     0.0503                 0.1789                 0.1814
 IR Inten    --     0.1592                 0.0000                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.04   0.13    -0.07  -0.08   0.01    -0.06  -0.03   0.08
     2   6     0.02  -0.04   0.13     0.07   0.08  -0.01     0.06   0.03  -0.08
     3   1     0.10   0.05   0.13    -0.11  -0.22   0.04    -0.09   0.17   0.00
     4   1     0.03  -0.03   0.21    -0.05  -0.09  -0.16    -0.23  -0.04   0.24
     5   1     0.10   0.05   0.13     0.11   0.22  -0.04     0.09  -0.17   0.00
     6   1     0.03  -0.03   0.21     0.05   0.09   0.16     0.23   0.04  -0.24
     7   6    -0.04  -0.02  -0.10     0.17   0.01   0.04     0.03   0.15  -0.02
     8   6     0.01   0.04  -0.03     0.16  -0.01  -0.02    -0.08  -0.05   0.04
     9   1    -0.17  -0.03  -0.41     0.29   0.01   0.29     0.12   0.15   0.09
    10   1    -0.08   0.10  -0.27     0.21   0.01   0.18     0.08  -0.29   0.15
    11   1     0.17   0.05   0.27     0.11  -0.01  -0.28    -0.38  -0.06  -0.01
    12   6    -0.04  -0.02  -0.10    -0.17  -0.01  -0.04    -0.03  -0.15   0.02
    13   6     0.01   0.04  -0.03    -0.16   0.01   0.02     0.08   0.05  -0.04
    14   1    -0.17  -0.03  -0.41    -0.29  -0.01  -0.29    -0.12  -0.15  -0.09
    15   1    -0.08   0.10  -0.27    -0.21  -0.01  -0.18    -0.08   0.29  -0.15
    16   1     0.17   0.05   0.27    -0.11   0.01   0.28     0.38   0.06   0.01
                     7                      8                      9
                    AU                     AG                     AU
 Frequencies --   461.6768               625.6671               669.4042
 Red. masses --     1.9584                 1.5573                 1.4833
 Frc consts  --     0.2459                 0.3592                 0.3916
 IR Inten    --     2.8940                 0.0000                20.0222
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.10  -0.06   0.00    -0.03   0.01  -0.04     0.03  -0.03   0.05
     2   6     0.10  -0.06   0.00     0.03  -0.01   0.04     0.03  -0.03   0.05
     3   1     0.06  -0.27   0.05     0.09   0.18  -0.06     0.18   0.13   0.04
     4   1     0.29  -0.05  -0.18    -0.11   0.01   0.11     0.06  -0.02   0.20
     5   1     0.06  -0.27   0.05    -0.09  -0.18   0.06     0.18   0.13   0.04
     6   1     0.29  -0.05  -0.18     0.11  -0.01  -0.11     0.06  -0.02   0.20
     7   6     0.00   0.13  -0.01     0.08   0.04   0.11    -0.04   0.01  -0.12
     8   6    -0.10  -0.03   0.02     0.03  -0.01  -0.03    -0.01   0.01   0.02
     9   1    -0.04   0.13  -0.10     0.03   0.03  -0.23     0.01   0.02   0.21
    10   1     0.00  -0.26  -0.10    -0.05  -0.09  -0.49     0.13  -0.02   0.47
    11   1    -0.33  -0.03   0.18     0.06  -0.01   0.31    -0.14   0.00  -0.28
    12   6     0.00   0.13  -0.01    -0.08  -0.04  -0.11    -0.04   0.01  -0.12
    13   6    -0.10  -0.03   0.02    -0.03   0.01   0.03    -0.01   0.01   0.02
    14   1    -0.04   0.13  -0.10    -0.03  -0.03   0.23     0.01   0.02   0.21
    15   1     0.00  -0.26  -0.10     0.05   0.09   0.49     0.13  -0.02   0.47
    16   1    -0.33  -0.03   0.18    -0.06   0.01  -0.31    -0.14   0.00  -0.28
                    10                     11                     12
                    AU                     AU                     AG
 Frequencies --   787.7978               938.1897               938.6560
 Red. masses --     1.2182                 2.0462                 1.3482
 Frc consts  --     0.4455                 1.0612                 0.6998
 IR Inten    --     4.0255                 8.8507                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.05  -0.05     0.14   0.06  -0.04     0.01   0.03  -0.02
     2   6     0.04  -0.05  -0.05     0.14   0.06  -0.04    -0.01  -0.03   0.02
     3   1    -0.16   0.39  -0.26     0.16   0.07  -0.04     0.02   0.00  -0.01
     4   1     0.05  -0.02   0.46     0.18   0.07  -0.04     0.05   0.03  -0.04
     5   1    -0.16   0.39  -0.26     0.16   0.07  -0.04    -0.02   0.00   0.01
     6   1     0.05  -0.02   0.46     0.18   0.07  -0.04    -0.05  -0.03   0.04
     7   6     0.01   0.01   0.04    -0.06  -0.06   0.04     0.02   0.01   0.02
     8   6    -0.02   0.01   0.00    -0.11  -0.03  -0.02    -0.01   0.01  -0.11
     9   1    -0.09   0.01   0.00     0.04  -0.07  -0.02    -0.05   0.01   0.00
    10   1     0.00  -0.06  -0.10    -0.26   0.36   0.24     0.20  -0.08   0.46
    11   1    -0.10   0.01   0.05     0.32  -0.01   0.13     0.02   0.02   0.46
    12   6     0.01   0.01   0.04    -0.06  -0.06   0.04    -0.02  -0.01  -0.02
    13   6    -0.02   0.01   0.00    -0.11  -0.03  -0.02     0.01  -0.01   0.11
    14   1    -0.09   0.01   0.00     0.04  -0.07  -0.02     0.05  -0.01   0.00
    15   1     0.00  -0.06  -0.10    -0.26   0.36   0.24    -0.20   0.08  -0.46
    16   1    -0.10   0.01   0.05     0.32  -0.01   0.13    -0.02  -0.02  -0.46
                    13                     14                     15
                    AU                     AG                     AG
 Frequencies --   940.1162               941.7887              1002.0322
 Red. masses --     1.4017                 1.4225                 1.8519
 Frc consts  --     0.7299                 0.7434                 1.0955
 IR Inten    --    64.7744                 0.0000                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04   0.02  -0.01     0.00   0.10  -0.04     0.15  -0.03  -0.08
     2   6     0.04   0.02  -0.01     0.00  -0.10   0.04    -0.15   0.03   0.08
     3   1     0.06   0.02   0.00    -0.04  -0.11   0.01     0.38   0.30  -0.11
     4   1     0.05   0.02  -0.02     0.19   0.10  -0.19     0.03  -0.02   0.22
     5   1     0.06   0.02   0.00     0.04   0.11  -0.01    -0.38  -0.30   0.11
     6   1     0.05   0.02  -0.02    -0.19  -0.10   0.19    -0.03   0.02  -0.22
     7   6    -0.03  -0.02  -0.03     0.02   0.02  -0.03     0.02   0.04  -0.06
     8   6     0.00  -0.01   0.12     0.06   0.05   0.02     0.06  -0.01   0.00
     9   1     0.02  -0.02   0.01    -0.23   0.03   0.07     0.14   0.04  -0.21
    10   1    -0.21   0.09  -0.44     0.21  -0.32  -0.16     0.14  -0.07   0.15
    11   1    -0.04  -0.02  -0.47    -0.38   0.03  -0.06    -0.02  -0.02  -0.24
    12   6    -0.03  -0.02  -0.03    -0.02  -0.02   0.03    -0.02  -0.04   0.06
    13   6     0.00  -0.01   0.12    -0.06  -0.05  -0.02    -0.06   0.01   0.00
    14   1     0.02  -0.02   0.01     0.23  -0.03  -0.07    -0.14  -0.04   0.21
    15   1    -0.21   0.09  -0.44    -0.21   0.32   0.16    -0.14   0.07  -0.15
    16   1    -0.04  -0.02  -0.47     0.38  -0.03   0.06     0.02   0.02   0.24
                    16                     17                     18
                    AG                     AU                     AG
 Frequencies --  1033.7542              1035.9766              1042.7204
 Red. masses --     2.5061                 1.0877                 1.3182
 Frc consts  --     1.5779                 0.6878                 0.8444
 IR Inten    --     0.0000                19.7395                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.15  -0.05   0.20    -0.01   0.00   0.01     0.00   0.00  -0.07
     2   6    -0.15   0.05  -0.20    -0.01   0.00   0.01     0.00   0.00   0.07
     3   1     0.15  -0.16   0.24    -0.11  -0.05  -0.01     0.03   0.09  -0.09
     4   1     0.35  -0.04   0.11     0.08   0.01   0.03    -0.05   0.01   0.06
     5   1    -0.15   0.16  -0.24    -0.11  -0.05  -0.01    -0.03  -0.09   0.09
     6   1    -0.35   0.04  -0.11     0.08   0.01   0.03     0.05  -0.01  -0.06
     7   6     0.02   0.01   0.02     0.02   0.02   0.05    -0.02   0.01  -0.09
     8   6     0.03   0.02  -0.01     0.00  -0.01   0.00     0.01   0.00   0.01
     9   1     0.04   0.02   0.22    -0.05   0.00  -0.54     0.20   0.02   0.55
    10   1     0.03  -0.10  -0.25     0.03   0.05   0.24    -0.05   0.00  -0.18
    11   1    -0.02   0.02   0.27    -0.02  -0.02  -0.34     0.10   0.00   0.27
    12   6    -0.02  -0.01  -0.02     0.02   0.02   0.05     0.02  -0.01   0.09
    13   6    -0.03  -0.02   0.01     0.00  -0.01   0.00    -0.01   0.00  -0.01
    14   1    -0.04  -0.02  -0.22    -0.05   0.00  -0.54    -0.20  -0.02  -0.55
    15   1    -0.03   0.10   0.25     0.03   0.05   0.24     0.05   0.00   0.18
    16   1     0.02  -0.02  -0.27    -0.02  -0.02  -0.34    -0.10   0.00  -0.27
                    19                     20                     21
                    AU                     AG                     AU
 Frequencies --  1067.9401              1203.2081              1250.9498
 Red. masses --     1.3468                 2.0979                 1.4167
 Frc consts  --     0.9050                 1.7894                 1.3062
 IR Inten    --     9.5812                 0.0000                 0.5904
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06  -0.04   0.02     0.02   0.15   0.01    -0.03  -0.07  -0.02
     2   6    -0.06  -0.04   0.02    -0.02  -0.15  -0.01    -0.03  -0.07  -0.02
     3   1    -0.30  -0.06  -0.04     0.07  -0.14   0.12     0.45   0.11   0.07
     4   1     0.27   0.00   0.13     0.24   0.15  -0.27    -0.42  -0.10   0.04
     5   1    -0.30  -0.06  -0.04    -0.07   0.14  -0.12     0.45   0.11   0.07
     6   1     0.27   0.00   0.13    -0.24  -0.15   0.27    -0.42  -0.10   0.04
     7   6     0.02   0.07  -0.04     0.06   0.13  -0.02     0.06   0.08   0.02
     8   6    -0.01  -0.05   0.01    -0.05  -0.05   0.01    -0.04  -0.03   0.01
     9   1     0.40   0.07   0.08     0.29   0.12  -0.07     0.07   0.08  -0.07
    10   1    -0.13   0.17  -0.01    -0.18   0.21   0.04    -0.13   0.14  -0.01
    11   1     0.29  -0.04   0.01     0.26  -0.04  -0.07     0.14  -0.02  -0.02
    12   6     0.02   0.07  -0.04    -0.06  -0.13   0.02     0.06   0.08   0.02
    13   6    -0.01  -0.05   0.01     0.05   0.05  -0.01    -0.04  -0.03   0.01
    14   1     0.40   0.07   0.08    -0.29  -0.12   0.07     0.07   0.08  -0.07
    15   1    -0.13   0.17  -0.01     0.18  -0.21  -0.04    -0.13   0.14  -0.01
    16   1     0.29  -0.04   0.01    -0.26   0.04   0.07     0.14  -0.02  -0.02
                    22                     23                     24
                    AU                     AG                     AG
 Frequencies --  1288.8350              1323.0259              1339.0650
 Red. masses --     1.2805                 1.1077                 1.2604
 Frc consts  --     1.2532                 1.1424                 1.3316
 IR Inten    --     6.4707                 0.0000                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08   0.00  -0.04     0.03  -0.02  -0.03    -0.01   0.04   0.02
     2   6    -0.08   0.00  -0.04    -0.03   0.02   0.03     0.01  -0.04  -0.02
     3   1     0.44   0.04   0.11    -0.45   0.02  -0.20     0.18  -0.03   0.11
     4   1     0.45   0.06   0.13     0.35   0.02   0.15    -0.22   0.01  -0.14
     5   1     0.44   0.04   0.11     0.45  -0.02   0.20    -0.18   0.03  -0.11
     6   1     0.45   0.06   0.13    -0.35  -0.02  -0.15     0.22  -0.01   0.14
     7   6    -0.02  -0.03   0.04     0.02  -0.01   0.01    -0.02  -0.06   0.00
     8   6     0.01   0.03  -0.01    -0.02   0.03   0.00    -0.01   0.07   0.00
     9   1     0.18  -0.03  -0.07     0.26  -0.02  -0.10     0.53  -0.08  -0.13
    10   1     0.06  -0.08  -0.06    -0.04   0.06   0.00     0.03  -0.02  -0.01
    11   1    -0.07   0.02   0.04    -0.14   0.03   0.04    -0.25   0.06   0.07
    12   6    -0.02  -0.03   0.04    -0.02   0.01  -0.01     0.02   0.06   0.00
    13   6     0.01   0.03  -0.01     0.02  -0.03   0.00     0.01  -0.07   0.00
    14   1     0.18  -0.03  -0.07    -0.26   0.02   0.10    -0.53   0.08   0.13
    15   1     0.06  -0.08  -0.06     0.04  -0.06   0.00    -0.03   0.02   0.01
    16   1    -0.07   0.02   0.04     0.14  -0.03  -0.04     0.25  -0.06  -0.07
                    25                     26                     27
                    AU                     AG                     AG
 Frequencies --  1343.1382              1384.1026              1473.7064
 Red. masses --     1.2400                 1.4035                 1.1813
 Frc consts  --     1.3180                 1.5841                 1.5116
 IR Inten    --     1.3918                 0.0000                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.02   0.01     0.12   0.03   0.02    -0.03   0.01  -0.01
     2   6     0.03  -0.02   0.01    -0.12  -0.03  -0.02     0.03  -0.01   0.01
     3   1    -0.07  -0.01  -0.03    -0.41  -0.01  -0.14    -0.01  -0.17   0.06
     4   1    -0.21  -0.05  -0.02    -0.45  -0.04  -0.21     0.09   0.02   0.19
     5   1    -0.07  -0.01  -0.03     0.41   0.01   0.14     0.01   0.17  -0.06
     6   1    -0.21  -0.05  -0.02     0.45   0.04   0.21    -0.09  -0.02  -0.19
     7   6     0.01  -0.06  -0.01    -0.01   0.02   0.02    -0.07   0.01   0.02
     8   6    -0.03   0.07   0.01     0.01  -0.01   0.00    -0.01   0.02   0.00
     9   1     0.55  -0.07  -0.15     0.00   0.02   0.01     0.17   0.01  -0.06
    10   1    -0.03   0.06   0.02     0.07  -0.11  -0.04     0.22  -0.41  -0.05
    11   1    -0.30   0.07   0.07     0.14  -0.01  -0.01     0.39   0.02  -0.11
    12   6     0.01  -0.06  -0.01     0.01  -0.02  -0.02     0.07  -0.01  -0.02
    13   6    -0.03   0.07   0.01    -0.01   0.01   0.00     0.01  -0.02   0.00
    14   1     0.55  -0.07  -0.15     0.00  -0.02  -0.01    -0.17  -0.01   0.06
    15   1    -0.03   0.06   0.02    -0.07   0.11   0.04    -0.22   0.41   0.05
    16   1    -0.30   0.07   0.07    -0.14   0.01   0.01    -0.39  -0.02   0.11
                    28                     29                     30
                    AU                     AG                     AU
 Frequencies --  1476.2192              1508.5609              1523.2113
 Red. masses --     1.1822                 1.1099                 1.1069
 Frc consts  --     1.5179                 1.4882                 1.5131
 IR Inten    --     1.5100                 0.0000                 5.6212
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.01  -0.01     0.03   0.04  -0.04    -0.02  -0.04   0.05
     2   6    -0.03   0.01  -0.01    -0.03  -0.04   0.04    -0.02  -0.04   0.05
     3   1    -0.01  -0.11   0.04    -0.02  -0.46   0.13     0.00   0.47  -0.13
     4   1     0.08   0.02   0.10    -0.20   0.03   0.44     0.16  -0.03  -0.46
     5   1    -0.01  -0.11   0.04     0.02   0.46  -0.13     0.00   0.47  -0.13
     6   1     0.08   0.02   0.10     0.20  -0.03  -0.44     0.16  -0.03  -0.46
     7   6     0.07  -0.01  -0.02     0.02   0.00   0.00     0.01   0.00   0.00
     8   6     0.02  -0.03   0.00     0.01  -0.01   0.00     0.01  -0.01   0.00
     9   1    -0.20  -0.01   0.06    -0.05   0.00   0.00    -0.02   0.00  -0.02
    10   1    -0.23   0.43   0.05    -0.06   0.13   0.02    -0.04   0.08   0.01
    11   1    -0.41  -0.02   0.11    -0.12  -0.01   0.02    -0.08  -0.01   0.01
    12   6     0.07  -0.01  -0.02    -0.02   0.00   0.00     0.01   0.00   0.00
    13   6     0.02  -0.03   0.00    -0.01   0.01   0.00     0.01  -0.01   0.00
    14   1    -0.20  -0.01   0.06     0.05   0.00   0.00    -0.02   0.00  -0.02
    15   1    -0.23   0.43   0.05     0.06  -0.13  -0.02    -0.04   0.08   0.01
    16   1    -0.41  -0.02   0.11     0.12   0.01  -0.02    -0.08  -0.01   0.01
                    31                     32                     33
                    AG                     AU                     AG
 Frequencies --  1730.9543              1734.2469              3021.6944
 Red. masses --     4.4551                 4.5026                 1.0619
 Frc consts  --     7.8647                 7.9788                 5.7125
 IR Inten    --     0.0000                18.1429                 0.0000
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.01   0.01    -0.05   0.01   0.01     0.01   0.01  -0.05
     2   6     0.04  -0.01  -0.01    -0.05   0.01   0.01    -0.01  -0.01   0.05
     3   1    -0.10  -0.03   0.00    -0.07  -0.03   0.01    -0.18   0.21   0.57
     4   1     0.11   0.01  -0.02     0.13   0.02  -0.02     0.04  -0.32   0.00
     5   1     0.10   0.03   0.00    -0.07  -0.03   0.01     0.18  -0.21  -0.57
     6   1    -0.11  -0.01   0.02     0.13   0.02  -0.02    -0.04   0.32   0.00
     7   6    -0.26   0.11   0.07     0.27  -0.11  -0.07     0.00   0.00   0.00
     8   6     0.22  -0.12  -0.06    -0.22   0.12   0.06     0.00   0.00   0.00
     9   1     0.25   0.13  -0.07    -0.26  -0.12   0.07     0.00   0.02   0.00
    10   1     0.02   0.32  -0.02    -0.03  -0.32   0.02     0.00   0.00   0.00
    11   1    -0.31  -0.17   0.09     0.30   0.17  -0.08     0.00  -0.01   0.00
    12   6     0.26  -0.11  -0.07     0.27  -0.11  -0.07     0.00   0.00   0.00
    13   6    -0.22   0.12   0.06    -0.22   0.12   0.06     0.00   0.00   0.00
    14   1    -0.25  -0.13   0.07    -0.26  -0.12   0.07     0.00  -0.02   0.00
    15   1    -0.02  -0.32   0.02    -0.03  -0.32   0.02     0.00   0.00   0.00
    16   1     0.31   0.17  -0.09     0.30   0.17  -0.08     0.00   0.01   0.00
                    34                     35                     36
                    AU                     AG                     AU
 Frequencies --  3031.3295              3060.2984              3080.3248
 Red. masses --     1.0613                 1.0982                 1.1025
 Frc consts  --     5.7458                 6.0599                 6.1635
 IR Inten    --    53.6393                 0.0000                35.8443
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.02  -0.05     0.01  -0.06  -0.02     0.01  -0.06  -0.03
     2   6     0.01   0.02  -0.05    -0.01   0.06   0.02     0.01  -0.06  -0.03
     3   1    -0.17   0.19   0.54    -0.09   0.09   0.28    -0.10   0.11   0.34
     4   1     0.04  -0.38   0.01    -0.06   0.63  -0.03    -0.06   0.58  -0.03
     5   1    -0.17   0.19   0.54     0.09  -0.09  -0.28    -0.10   0.11   0.34
     6   1     0.04  -0.38   0.01     0.06  -0.63   0.03    -0.06   0.58  -0.03
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
     8   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.01   0.00     0.00   0.05   0.00     0.00  -0.12   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    11   1     0.00   0.01   0.00     0.00   0.01   0.00     0.00  -0.01   0.00
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.01   0.00     0.00  -0.05   0.00     0.00  -0.12   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    16   1     0.00   0.01   0.00     0.00  -0.01   0.00     0.00  -0.01   0.00
                    37                     38                     39
                    AG                     AU                     AU
 Frequencies --  3135.9277              3136.9857              3155.4751
 Red. masses --     1.0834                 1.0834                 1.0662
 Frc consts  --     6.2773                 6.2814                 6.2551
 IR Inten    --     0.0000                56.0508                14.7165
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
     3   1     0.01  -0.01  -0.03    -0.02   0.01   0.05    -0.01   0.00   0.01
     4   1     0.00  -0.04   0.00    -0.01   0.10  -0.01     0.00   0.01   0.00
     5   1    -0.01   0.01   0.03    -0.02   0.01   0.05    -0.01   0.00   0.01
     6   1     0.00   0.04   0.00    -0.01   0.10  -0.01     0.00   0.01   0.00
     7   6     0.00  -0.06   0.00     0.00  -0.06   0.00     0.01  -0.02   0.00
     8   6     0.01   0.00   0.00     0.01   0.00   0.00    -0.04   0.03   0.01
     9   1     0.01   0.67  -0.02     0.01   0.67  -0.02     0.00   0.16   0.00
    10   1    -0.14  -0.08   0.04    -0.14  -0.08   0.04     0.34   0.20  -0.10
    11   1     0.00   0.10   0.00     0.00   0.09   0.00     0.01  -0.55   0.01
    12   6     0.00   0.06   0.00     0.00  -0.06   0.00     0.01  -0.02   0.00
    13   6    -0.01   0.00   0.00     0.01   0.00   0.00    -0.04   0.03   0.01
    14   1    -0.01  -0.67   0.02     0.01   0.67  -0.02     0.00   0.16   0.00
    15   1     0.14   0.08  -0.04    -0.14  -0.08   0.04     0.34   0.20  -0.10
    16   1     0.00  -0.10   0.00     0.00   0.09   0.00     0.01  -0.55   0.01
                    40                     41                     42
                    AG                     AG                     AU
 Frequencies --  3155.7341              3233.8897              3233.9167
 Red. masses --     1.0665                 1.1155                 1.1155
 Frc consts  --     6.2577                 6.8734                 6.8736
 IR Inten    --     0.0000                 0.0000                45.4831
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1    -0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.01   0.00
     5   1     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.01   0.00
     7   6    -0.01   0.02   0.00     0.00  -0.01   0.00     0.00  -0.01   0.00
     8   6     0.03  -0.03  -0.01    -0.04  -0.06   0.01    -0.04  -0.06   0.01
     9   1     0.00  -0.17   0.00     0.00   0.08   0.00     0.00   0.08   0.00
    10   1    -0.34  -0.20   0.09     0.47   0.26  -0.13     0.47   0.26  -0.13
    11   1    -0.01   0.55  -0.01    -0.02   0.43  -0.01    -0.02   0.43  -0.01
    12   6     0.01  -0.02   0.00     0.00   0.01   0.00     0.00  -0.01   0.00
    13   6    -0.03   0.03   0.01     0.04   0.06  -0.01    -0.04  -0.06   0.01
    14   1     0.00   0.17   0.00     0.00  -0.08   0.00     0.00   0.08   0.00
    15   1     0.34   0.20  -0.09    -0.47  -0.26   0.13     0.47   0.26  -0.13
    16   1     0.01  -0.55   0.01     0.02  -0.43   0.01    -0.02   0.43  -0.01

 -------------------
 - 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 --   110.920511351.948091372.90326
           X            0.99999   0.00038  -0.00537
           Y           -0.00006   0.99827   0.05882
           Z            0.00539  -0.05882   0.99825
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Rotational temperatures (Kelvin)      0.78086     0.06407     0.06309
 Rotational constants (GHZ):          16.27058     1.33492     1.31454
 Zero-point vibrational energy     374109.7 (Joules/Mol)
                                   89.41437 (Kcal/Mol)
 Warning -- explicit consideration of   7 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:    104.61   115.30   172.66   316.18   501.91
          (Kelvin)            567.29   664.25   900.19   963.12  1133.46
                             1349.84  1350.51  1352.62  1355.02  1441.70
                             1487.34  1490.54  1500.24  1536.53  1731.15
                             1799.84  1854.34  1903.54  1926.61  1932.47
                             1991.41  2120.33  2123.95  2170.48  2191.56
                             2490.45  2495.19  4347.54  4361.40  4403.08
                             4431.89  4511.89  4513.42  4540.02  4540.39
                             4652.84  4652.88
 
 Zero-point correction=                           0.142491 (Hartree/Particle)
 Thermal correction to Energy=                    0.149847
 Thermal correction to Enthalpy=                  0.150791
 Thermal correction to Gibbs Free Energy=         0.110881
 Sum of electronic and zero-point Energies=           -234.469212
 Sum of electronic and thermal Energies=              -234.461856
 Sum of electronic and thermal Enthalpies=            -234.460912
 Sum of electronic and thermal Free Energies=         -234.500822
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   94.030             25.466             83.998
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             39.129
 Rotational               0.889              2.981             26.823
 Vibrational             92.253             19.505             18.045
 Vibration     1          0.599              1.967              4.079
 Vibration     2          0.600              1.963              3.888
 Vibration     3          0.609              1.933              3.100
 Vibration     4          0.647              1.811              1.961
 Vibration     5          0.726              1.578              1.171
 Vibration     6          0.761              1.482              0.984
 Vibration     7          0.819              1.335              0.761
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.996256D-51        -51.001629       -117.435590
 Total V=0       0.346323D+15         14.539482         33.478394
 Vib (Bot)       0.209856D-63        -63.678079       -146.624194
 Vib (Bot)    1  0.283546D+01          0.452624          1.042206
 Vib (Bot)    2  0.256981D+01          0.409902          0.943834
 Vib (Bot)    3  0.170291D+01          0.231192          0.532339
 Vib (Bot)    4  0.900190D+00         -0.045666         -0.105149
 Vib (Bot)    5  0.529279D+00         -0.276316         -0.636240
 Vib (Bot)    6  0.453932D+00         -0.343009         -0.789808
 Vib (Bot)    7  0.367902D+00         -0.434267         -0.999938
 Vib (V=0)       0.729511D+02          1.863032          4.289790
 Vib (V=0)    1  0.337921D+01          0.528815          1.217642
 Vib (V=0)    2  0.311800D+01          0.493877          1.137193
 Vib (V=0)    3  0.227480D+01          0.356943          0.821891
 Vib (V=0)    4  0.152973D+01          0.184615          0.425091
 Vib (V=0)    5  0.122810D+01          0.089235          0.205472
 Vib (V=0)    6  0.117532D+01          0.070155          0.161539
 Vib (V=0)    7  0.112077D+01          0.049515          0.114014
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.292279D+08          7.465797         17.190634
 Rotational      0.162425D+06          5.210652         11.997970
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000012751    0.000015007   -0.000035992
      2        6          -0.000012751   -0.000015007    0.000035992
      3        1           0.000008709    0.000003615    0.000002336
      4        1          -0.000001185   -0.000003939    0.000008702
      5        1          -0.000008709   -0.000003615   -0.000002336
      6        1           0.000001185    0.000003939   -0.000008702
      7        6           0.000017967   -0.000006865   -0.000026898
      8        6          -0.000013231    0.000014612   -0.000006092
      9        1          -0.000007813    0.000002597    0.000016105
     10        1           0.000009041   -0.000006640    0.000009560
     11        1           0.000002672   -0.000005539    0.000005324
     12        6          -0.000017967    0.000006865    0.000026898
     13        6           0.000013231   -0.000014612    0.000006092
     14        1           0.000007813   -0.000002597   -0.000016105
     15        1          -0.000009041    0.000006640   -0.000009560
     16        1          -0.000002672    0.000005539   -0.000005324
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000035992 RMS     0.000012910

 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 ---    0.00052   0.00067   0.00132   0.00351   0.01123
     Eigenvalues ---    0.01252   0.01447   0.02851   0.02996   0.03445
     Eigenvalues ---    0.04584   0.04837   0.06021   0.06190   0.06673
     Eigenvalues ---    0.07622   0.08234   0.08785   0.08858   0.11707
     Eigenvalues ---    0.13024   0.14214   0.15229   0.17126   0.17253
     Eigenvalues ---    0.20252   0.21386   0.24103   0.30956   0.43226
     Eigenvalues ---    0.50991   0.58331   0.58568   0.69747   0.74482
     Eigenvalues ---    0.81594   0.82359   0.84113   0.95198   0.96773
     Eigenvalues ---    1.48125   1.48145
 Angle between quadratic step and forces=  59.83 degrees.
 ClnCor:  largest displacement from symmetrization is 9.05D-12 for atom    15.
 Linear search not attempted -- first point.
 ClnCor:  largest displacement from symmetrization is 0.00D+00 for atom     0.
 TrRot=  0.000000  0.000000  0.000000  0.000002  0.000009  0.000002
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -1.05711   0.00001   0.00000   0.00004   0.00003  -1.05708
    Y1        0.33683   0.00002   0.00000  -0.00002  -0.00003   0.33681
    Z1       -0.95331  -0.00004   0.00000  -0.00008  -0.00007  -0.95338
    X2        1.05711  -0.00001   0.00000  -0.00004  -0.00003   1.05708
    Y2       -0.33683  -0.00002   0.00000   0.00002   0.00003  -0.33681
    Z2        0.95331   0.00004   0.00000   0.00008   0.00007   0.95338
    X3       -0.46035   0.00001   0.00000   0.00017   0.00014  -0.46021
    Y3       -0.30554   0.00000   0.00000  -0.00008  -0.00009  -0.30563
    Z3       -2.83746   0.00000   0.00000   0.00000   0.00000  -2.83746
    X4       -1.26270   0.00000   0.00000  -0.00002  -0.00004  -1.26273
    Y4        2.39844   0.00000   0.00000  -0.00005  -0.00005   2.39839
    Z4       -1.06520   0.00001   0.00000  -0.00001   0.00000  -1.06520
    X5        0.46035  -0.00001   0.00000  -0.00017  -0.00014   0.46021
    Y5        0.30554   0.00000   0.00000   0.00008   0.00009   0.30563
    Z5        2.83746   0.00000   0.00000   0.00000   0.00000   2.83746
    X6        1.26270   0.00000   0.00000   0.00002   0.00004   1.26273
    Y6       -2.39844   0.00000   0.00000   0.00005   0.00005  -2.39839
    Z6        1.06520  -0.00001   0.00000   0.00001   0.00000   1.06520
    X7        3.55482   0.00002   0.00000  -0.00004  -0.00004   3.55478
    Y7        0.84210  -0.00001   0.00000   0.00006   0.00007   0.84217
    Z7        0.28141  -0.00003   0.00000  -0.00010  -0.00014   0.28127
    X8        5.66554  -0.00001   0.00000  -0.00009  -0.00009   5.66545
    Y8       -0.42567   0.00001   0.00000   0.00003   0.00005  -0.42562
    Z8       -0.25517  -0.00001   0.00000  -0.00014  -0.00019  -0.25536
    X9        3.58387  -0.00001   0.00000  -0.00014  -0.00014   3.58373
    Y9        2.90427   0.00000   0.00000   0.00008   0.00009   2.90436
    Z9        0.21864   0.00002   0.00000   0.00026   0.00022   0.21886
   X10        7.41416   0.00001   0.00000   0.00011   0.00011   7.41426
   Y10        0.53578  -0.00001   0.00000  -0.00020  -0.00017   0.53561
   Z10       -0.74116   0.00001   0.00000   0.00011   0.00004  -0.74112
   X11        5.72824   0.00000   0.00000  -0.00017  -0.00017   5.72808
   Y11       -2.48141  -0.00001   0.00000   0.00001   0.00003  -2.48138
   Z11       -0.22074   0.00001   0.00000   0.00004  -0.00001  -0.22074
   X12       -3.55482  -0.00002   0.00000   0.00004   0.00004  -3.55478
   Y12       -0.84210   0.00001   0.00000  -0.00006  -0.00007  -0.84217
   Z12       -0.28141   0.00003   0.00000   0.00010   0.00014  -0.28127
   X13       -5.66554   0.00001   0.00000   0.00009   0.00009  -5.66545
   Y13        0.42567  -0.00001   0.00000  -0.00003  -0.00005   0.42562
   Z13        0.25517   0.00001   0.00000   0.00014   0.00019   0.25536
   X14       -3.58387   0.00001   0.00000   0.00014   0.00014  -3.58373
   Y14       -2.90427   0.00000   0.00000  -0.00008  -0.00009  -2.90436
   Z14       -0.21864  -0.00002   0.00000  -0.00026  -0.00022  -0.21886
   X15       -7.41416  -0.00001   0.00000  -0.00011  -0.00011  -7.41426
   Y15       -0.53578   0.00001   0.00000   0.00020   0.00017  -0.53561
   Z15        0.74116  -0.00001   0.00000  -0.00011  -0.00004   0.74112
   X16       -5.72824   0.00000   0.00000   0.00017   0.00017  -5.72808
   Y16        2.48141   0.00001   0.00000  -0.00001  -0.00003   2.48138
   Z16        0.22074  -0.00001   0.00000  -0.00004   0.00001   0.22074
         Item               Value     Threshold  Converged?
 Maximum Force            0.000036     0.000450     YES
 RMS     Force            0.000013     0.000300     YES
 Maximum Displacement     0.000222     0.001800     YES
 RMS     Displacement     0.000104     0.001200     YES
 Predicted change in Energy=-1.477563D-08
 Optimization completed.
    -- Stationary point found.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 1\1\GINC-CX1-14-33-1\Freq\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\05-Mar-201
 3\0\\# freq b3lyp/6-31g(d) geom=connectivity\\react_antici\\0,1\C,-0.5
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 \@


 THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE
 PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS
 WORK.  IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES
 IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"...
 PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST
 THEORIES, SOON AFTER CONCEPTION.  -- A.EINSTEIN, NOV 11, 1922.
 Job cpu time:  0 days  0 hours  3 minutes 31.0 seconds.
 File lengths (MBytes):  RWF=     18 Int=      0 D2E=      0 Chk=      2 Scr=      1
 Normal termination of Gaussian 09 at Tue Mar  5 15:13:45 2013.