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Running Job 1 of 1 dvb_gopt.in
qchem dvb_gopt.in_4597.0 /home/eric/scratch/qchem/qchem4597/ 1
                  Welcome to Q-Chem
     A Quantum Leap Into The Future Of Chemistry


 Q-Chem 4.2, Q-Chem, Inc., Pleasanton, CA (2014).

 Y. Shao,  Z. Gan,  E. Epifanovsky,  A. T. B. Gilbert,  M. Wormit,  
 J. Kussmann,  A. W. Lange,  A. Behn,  J. Deng,  X. Feng,  D. Ghosh,  
 M. Goldey,  P. R. Horn,  L. D. Jacobson,  I. Kaliman,  R. Z. Khaliullin,  
 T. Kus,  A. Landau,  J. Liu,  E. I. Proynov,  Y. M. Rhee,  R. M. Richard,  
 M. A. Rohrdanz,  R. P. Steele,  E. J. Sundstrom,  H. L. Woodcock III,  
 P. M. Zimmerman,  D. Zuev,  B. Albrecht,  E. Alguire,  B. Austin,  
 G. J. O. Beran,  Y. A. Bernard,  E. Berquist,  K. Brandhorst,  
 K. B. Bravaya,  S. T. Brown,  D. Casanova,  C.-M. Chang,  Y. Chen,  
 S. H. Chien,  K. D. Closser,  D. L. Crittenden,  M. Diedenhofen,  
 R. A. DiStasio Jr.,  H. Do,  A. D. Dutoi,  R. G. Edgar,  S. Fatehi,  
 L. Fusti-Molnar,  A. Ghysels,  A. Golubeva-Zadorozhnaya,  J. Gomes,  
 M. W. D. Hanson-Heine,  P. H. P. Harbach,  A. W. Hauser,  E. G. Hohenstein,  
 Z. C. Holden,  T.-C. Jagau,  H. Ji,  B. Kaduk,  K. Khistyaev,  Jaehoon Kim,  
 Jihan Kim,  R. A. King,  P. Klunzinger,  D. Kosenkov,  T. Kowalczyk,  
 C. M. Krauter,  K. U. Lao,  A. Laurent,  K. V. Lawler,  S. V. Levchenko,  
 C. Y. Lin,  F. Liu,  E. Livshits,  R. C. Lochan,  A. Luenser,  P. Manohar,  
 S. F. Manzer,  S.-P. Mao,  N. Mardirossian,  A. V. Marenich,  S. A. Maurer,  
 N. J. Mayhall,  C. M. Oana,  R. Olivares-Amaya,  D. P. O'Neill,  
 J. A. Parkhill,  T. M. Perrine,  R. Peverati,  P. A. Pieniazek,  A. Prociuk,  
 D. R. Rehn,  E. Rosta,  N. J. Russ,  N. Sergueev,  S. M. Sharada,  
 S. Sharma,  D. W. Small,  A. Sodt,  T. Stein,  D. Stuck,  Y.-C. Su,  
 A. J. W. Thom,  T. Tsuchimochi,  L. Vogt,  O. Vydrov,  T. Wang,  
 M. A. Watson,  J. Wenzel,  A. White,  C. F. Williams,  V. Vanovschi,  
 S. Yeganeh,  S. R. Yost,  Z.-Q. You,  I. Y. Zhang,  X. Zhang,  Y. Zhao,  
 B. R. Brooks,  G. K. L. Chan,  D. M. Chipman,  C. J. Cramer,  
 W. A. Goddard III,  M. S. Gordon,  W. J. Hehre,  A. Klamt,  
 H. F. Schaefer III,  M. W. Schmidt,  C. D. Sherrill,  D. G. Truhlar,  
 A. Warshel,  X. Xu,  A. Aspuru-Guzik,  R. Baer,  A. T. Bell,  N. A. Besley,  
 J.-D. Chai,  A. Dreuw,  B. D. Dunietz,  T. R. Furlani,  S. R. Gwaltney,  
 C.-P. Hsu,  Y. Jung,  J. Kong,  D. S. Lambrecht,  W. Liang,  C. Ochsenfeld,  
 V. A. Rassolov,  L. V. Slipchenko,  J. E. Subotnik,  T. Van Voorhis,  
 J. M. Herbert,  A. I. Krylov,  P. M. W. Gill,  M. Head-Gordon

 Contributors to earlier versions of Q-Chem not listed above: 
 R. D. Adamson,  J. Baker,  E. F. C. Byrd,  A. K. Chakraborty,  C.-L. Cheng,  
 H. Dachsel,  R. J. Doerksen,  G. Hawkins,  A. Heyden,  S. Hirata,  
 G. Kedziora,  F. J. Keil,  C. Kelley,  P. P. Korambath,  W. Kurlancheek,  
 A. M. Lee,  M. S. Lee,  D. Liotard,  I. Lotan,  P. E. Maslen,  N. Nair,  
 D. Neuhauser,  R. Olson,  B. Peters,  J. Ritchie,  N. E. Schultz,  
 N. Shenvi,  A. C. Simmonett,  K. S. Thanthiriwatte,  Q. Wu,  W. Zhang

 Q-Chem 4.2.0 for Intel X86 Linux

 Parts of Q-Chem use Armadillo 4.100.2 (Dirt Cruiser).
 http://arma.sourceforge.net/

 Q-Chem begins on Sun Jul  6 13:04:26 2014  

Host: 
0

     Scratch files written to /home/eric/scratch/qchem/qchem4597//
 May1314 814_zgan -1
Finally everything over in PARseQInput

--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
Divinylbenzene, geometry optimization, RB3LYP/STO-3G
$end

$rem
jobtype = opt
method = b3lyp
basis = sto-3g
$end

$molecule
0 1
C                  0.27867948   -1.36683162    0.00000000
C                  1.32303041   -0.44173575    0.00000000
C                  1.04434506    0.92484978    0.00000000
C                 -0.27867948    1.36683162    0.00000000
C                 -1.32303041    0.44173575    0.00000000
C                 -1.04434506   -0.92484978    0.00000000
H                  2.36595443   -0.79037726    0.00000000
H                  1.86746094    1.65407997    0.00000000
H                 -2.36595443    0.79037726    0.00000000
H                 -1.86746094   -1.65407997    0.00000000
C                 -0.58659169    2.87589931    0.00000000
C                  0.36350188    3.80076420    0.00000000
H                 -1.65647768    3.12394312    0.00000000
H                  0.14429560    4.87693235    0.00000000
H                  1.43338788    3.55272039    0.00000000
C                  0.58659169   -2.87589931    0.00000000
C                 -0.36350188   -3.80076420    0.00000000
H                  1.65647768   -3.12394312    0.00000000
H                 -0.14429560   -4.87693235    0.00000000
H                 -1.43338788   -3.55272039    0.00000000
$end
--------------------------------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       1.3668132833     0.2787694006     0.0000000000
    2      C       0.4416487095     1.3230594681     0.0000000000
    3      C      -0.9249184834     1.0442842137     0.0000000000
    4      C      -1.3668132833    -0.2787694006     0.0000000000
    5      C      -0.4416487095    -1.3230594681     0.0000000000
    6      C       0.9249184834    -1.0442842137     0.0000000000
    7      H       0.7902216068     2.3660064222     0.0000000000
    8      H      -1.6542028230     1.8673521173     0.0000000000
    9      H      -0.7902216068    -2.3660064222     0.0000000000
   10      H       1.6542028230    -1.8673521173     0.0000000000
   11      C      -2.8758607131    -0.5867808885     0.0000000000
   12      C      -3.8007881058     0.3632518344     0.0000000000
   13      H      -3.1238341368    -1.6566831945     0.0000000000
   14      H      -4.8769418324     0.1439747559     0.0000000000
   15      H      -3.5528146821     1.4331541504     0.0000000000
   16      C       2.8758607131     0.5867808885     0.0000000000
   17      C       3.8007881058    -0.3632518344     0.0000000000
   18      H       3.1238341368     1.6566831945     0.0000000000
   19      H       4.8769418324    -0.1439747559     0.0000000000
   20      H       3.5528146821    -1.4331541504     0.0000000000
 ----------------------------------------------------------------
 Molecular Point Group                 C2h   NOp =  4
 Largest Abelian Subgroup              C2h   NOp =  4
 Nuclear Repulsion Energy =   450.0061381957 hartrees
 There are       35 alpha and       35 beta electrons
 Requested basis set is STO-3G
 There are 30 shells and 60 basis functions

Total QAlloc Memory Limit   2000 MB
Mega-Array Size        61 MB
MEM_STATIC part        62 MB
 A cutoff of  1.0D-11 yielded    402 shell pairs
 There are      1776 function pairs
 Smallest overlap matrix eigenvalue = 1.71E-01

  Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00

 Standard Electronic Orientation quadrupole field applied
 Nucleus-field energy     =     0.0000000194 hartrees
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88
 Correlation:  0.8100 LYP + 0.1900 VWN1RPA
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -381.9237697848      1.39E-01
    2    -382.2936857014      3.10E-03
    3    -382.2938864924      3.37E-03
    4    -382.2996520491      1.12E-03
    5    -382.3003056434      3.23E-04
    6    -382.3003614781      3.18E-05
    7    -382.3003620917      4.08E-06
    8    -382.3003620825      8.08E-07
    9    -382.3003620379      2.35E-07
   10    -382.3003620412      1.01E-07
   11    -382.3003620405      9.12E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 6.87 s  wall 6.87 s
 SCF   energy in the final basis set = -382.3003620405
 Total energy in the final basis set = -382.3003620405
 Analysis of SCF Wavefunction
 
 --------------------------------------------------------------
             Orbital Energies (a.u.) and Symmetries
 --------------------------------------------------------------
 
 Alpha MOs, Restricted
 -- Occupied --                  
-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005
  1 Bu    1 Ag    2 Bu    2 Ag    3 Bu    3 Ag    4 Bu    4 Ag                 
 -9.992  -9.992  -0.818  -0.755  -0.721  -0.704  -0.670  -0.585
  5 Ag    5 Bu    6 Ag    6 Bu    7 Ag    7 Bu    8 Bu    8 Ag                 
 -0.561  -0.532  -0.512  -0.462  -0.439  -0.410  -0.400  -0.397
  9 Ag    9 Bu   10 Ag   11 Ag   10 Bu   11 Bu   12 Bu   12 Ag                 
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.281  -0.263
 13 Bu   14 Bu   13 Ag    1 Au   15 Bu   14 Ag   15 Ag    1 Bg                 
 -0.216  -0.198  -0.160
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.050   0.091   0.116   0.181   0.280   0.319   0.330   0.365
  3 Au    4 Au    4 Bg    5 Au    5 Bg   16 Ag   16 Bu   17 Bu                 
  0.370   0.413   0.416   0.422   0.446   0.469   0.496   0.539
 17 Ag   18 Bu   18 Ag   19 Bu   19 Ag   20 Bu   20 Ag   21 Ag                 
  0.571   0.587   0.610   0.627   0.646   0.693   0.743   0.806
 21 Bu   22 Ag   22 Bu   23 Bu   23 Ag   24 Ag   24 Bu   25 Ag                 
  0.816
 25 Bu                                                                         
 
 Beta MOs, Restricted
 -- Occupied --                  
-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005
  1 Bu    1 Ag    2 Bu    2 Ag    3 Bu    3 Ag    4 Bu    4 Ag                 
 -9.992  -9.992  -0.818  -0.755  -0.721  -0.704  -0.670  -0.585
  5 Ag    5 Bu    6 Ag    6 Bu    7 Ag    7 Bu    8 Bu    8 Ag                 
 -0.561  -0.532  -0.512  -0.462  -0.439  -0.410  -0.400  -0.397
  9 Ag    9 Bu   10 Ag   11 Ag   10 Bu   11 Bu   12 Bu   12 Ag                 
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.281  -0.263
 13 Bu   14 Bu   13 Ag    1 Au   15 Bu   14 Ag   15 Ag    1 Bg                 
 -0.216  -0.198  -0.160
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.050   0.091   0.116   0.181   0.280   0.319   0.330   0.365
  3 Au    4 Au    4 Bg    5 Au    5 Bg   16 Ag   16 Bu   17 Bu                 
  0.370   0.413   0.416   0.422   0.446   0.469   0.496   0.539
 17 Ag   18 Bu   18 Ag   19 Bu   19 Ag   20 Bu   20 Ag   21 Ag                 
  0.571   0.587   0.610   0.627   0.646   0.693   0.743   0.806
 21 Bu   22 Ag   22 Bu   23 Bu   23 Ag   24 Ag   24 Bu   25 Ag                 
  0.816
 25 Bu                                                                         
 --------------------------------------------------------------
 
          Ground-State Mulliken Net Atomic Charges

     Atom                 Charge (a.u.)
  ----------------------------------------
      1 C                    -0.004104
      2 C                    -0.079244
      3 C                    -0.077213
      4 C                    -0.004104
      5 C                    -0.079244
      6 C                    -0.077213
      7 H                     0.078761
      8 H                     0.079722
      9 H                     0.078761
     10 H                     0.079722
     11 C                    -0.075269
     12 C                    -0.156380
     13 H                     0.078811
     14 H                     0.078363
     15 H                     0.076553
     16 C                    -0.075269
     17 C                    -0.156380
     18 H                     0.078811
     19 H                     0.078363
     20 H                     0.076553
  ----------------------------------------
  Sum of atomic charges =     0.000000

 -----------------------------------------------------------------
                    Cartesian Multipole Moments
 -----------------------------------------------------------------
    Charge (ESU x 10^10)
                 0.0000
    Dipole Moment (Debye)
         X       0.0000      Y       0.0000      Z       0.0000
       Tot       0.0000
    Quadrupole Moments (Debye-Ang)
        XX     -50.9644     XY      -0.1107     YY     -50.1432
        XZ       0.0000     YZ       0.0000     ZZ     -58.5742
    Octopole Moments (Debye-Ang^2)
       XXX       0.0000    XXY       0.0000    XYY       0.0000
       YYY       0.0000    XXZ       0.0000    XYZ       0.0000
       YYZ       0.0000    XZZ       0.0000    YZZ       0.0000
       ZZZ       0.0000
    Hexadecapole Moments (Debye-Ang^3)
      XXXX   -1811.1616   XXXY       0.4958   XXYY    -358.4243
      XYYY       3.4692   YYYY    -329.5792   XXXZ       0.0000
      XXYZ       0.0000   XYYZ       0.0000   YYYZ       0.0000
      XXZZ    -356.7119   XYZZ      -0.0670   YYZZ     -72.1347
      XZZZ       0.0000   YZZZ       0.0000   ZZZZ     -47.5456
 -----------------------------------------------------------------
 Calculating analytic gradient of the SCF energy
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -4.7839035  -2.1340785   4.8083780   4.7839035   2.1340785  -4.8083780
    2  -1.7589337  -9.5225557  -7.8102371   1.7589337   9.5225557   7.8102371
    3   0.0000000   0.0000000  -0.0000000   0.0000000   0.0000000  -0.0000000
            7           8           9          10          11          12
    1  -1.7242457   3.7884192   1.7242457  -3.7884192   3.9322120   9.8749796
    2  -5.8140072  -4.7920620   5.8140072   4.7920620   6.2774622  -4.9149048
    3  -0.0000000   0.0000000  -0.0000000   0.0000000  -0.0000000   0.0000000
           13          14          15          16          17          18
    1   1.6737499   4.9684204  -0.1772211  -3.9322120  -9.8749796  -1.6737499
    2   5.3312018   0.6704113  -5.1137780  -6.2774622   4.9149048  -5.3312018
    3   0.0000000  -0.0000000  -0.0000000   0.0000000  -0.0000000  -0.0000000
           19          20
    1  -4.9684204   0.1772211
    2  -0.6704113   5.1137780
    3   0.0000000  -0.0000000
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0505528   0.0062279  -0.0013690   0.0505528  -0.0062279   0.0013690
    2  -0.0086123  -0.0191347  -0.0196978   0.0086123   0.0191347   0.0196978
    3  -0.0000000  -0.0000000   0.0000000  -0.0000000  -0.0000000   0.0000000
            7           8           9          10          11          12
    1  -0.0002891  -0.0033628   0.0002891   0.0033628  -0.0393800   0.0233241
    2   0.0012182   0.0014270  -0.0012182  -0.0014270   0.0045819  -0.0131538
    3   0.0000000  -0.0000000   0.0000000  -0.0000000   0.0000000  -0.0000000
           13          14          15          16          17          18
    1   0.0029877  -0.0015251   0.0002365   0.0393800  -0.0233241  -0.0029877
    2   0.0003257   0.0020082   0.0029376  -0.0045819   0.0131538  -0.0003257
    3   0.0000000   0.0000000   0.0000000  -0.0000000  -0.0000000   0.0000000
           19          20
    1   0.0015251  -0.0002365
    2  -0.0020082  -0.0029376
    3   0.0000000   0.0000000
 Max gradient component =       5.055E-02
 RMS gradient           =       1.385E-02
 Gradient time:  CPU 1.41 s  wall 1.43 s
 Geometry Optimization Parameters
   NAtoms,    NIC,     NZ,  NCons,   NDum,   NFix, NCnnct, MaxDiis
       20     130       0       0       0       0       0       0


** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES **
   Searching for a Minimum

   Optimization Cycle:   1

                       Coordinates (Angstroms)
     ATOM                X               Y               Z
      1  C         1.3668132833    0.2787694006    0.0000000000
      2  C         0.4416487095    1.3230594681    0.0000000000
      3  C        -0.9249184834    1.0442842137    0.0000000000
      4  C        -1.3668132833   -0.2787694006    0.0000000000
      5  C        -0.4416487095   -1.3230594681    0.0000000000
      6  C         0.9249184834   -1.0442842137    0.0000000000
      7  H         0.7902216068    2.3660064222    0.0000000000
      8  H        -1.6542028230    1.8673521173    0.0000000000
      9  H        -0.7902216068   -2.3660064222    0.0000000000
     10  H         1.6542028230   -1.8673521173    0.0000000000
     11  C        -2.8758607131   -0.5867808885    0.0000000000
     12  C        -3.8007881058    0.3632518344    0.0000000000
     13  H        -3.1238341368   -1.6566831945    0.0000000000
     14  H        -4.8769418324    0.1439747559    0.0000000000
     15  H        -3.5528146821    1.4331541504    0.0000000000
     16  C         2.8758607131    0.5867808885    0.0000000000
     17  C         3.8007881058   -0.3632518344    0.0000000000
     18  H         3.1238341368    1.6566831945    0.0000000000
     19  H         4.8769418324   -0.1439747559    0.0000000000
     20  H         3.5528146821   -1.4331541504    0.0000000000
   Point Group: c2h   Number of degrees of freedom:    19


   Energy is   -382.300362040


 Attempting to Generate Delocalized Internal Coordinates
 GETINT wrote B to file, NVib is           54
 calling HSSCONV
 HCONV 3*NATOMS:           60
 wrote HINT to file
  writing hessian 

 19 Hessian modes will be used to form the next step
  Hessian Eigenvalues:
     0.160000    0.160000    0.160000    0.160000    0.160000    0.220000
     0.220000    0.240000    0.250000    0.285047    0.337175    0.337203
     0.338745    0.338749    0.338749    0.464322    0.464765    0.465082
     0.604808

 Minimum Search - Taking Simple RFO Step
 Searching for Lamda that Minimizes Along All modes
 Value Taken    Lamda =  -0.01598620
 Step Taken.  Stepsize is  0.222214

                             Maximum     Tolerance    Cnvgd?
         Gradient           0.041660      0.000300      NO
         Displacement       0.154495      0.001200      NO
         Energy change     *********      0.000001      NO


 New Cartesian Coordinates Obtained by Inverse Iteration

 Displacement from previous Coordinates is:  0.874745
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       1.4164146007     0.2330005418     0.0000000000
    2      C       0.4957051214     1.3161332245     0.0000000000
    3      C      -0.8951488093     1.0906929936     0.0000000000
    4      C      -1.4164146007    -0.2330005418     0.0000000000
    5      C      -0.4957051214    -1.3161332245     0.0000000000
    6      C       0.8951488093    -1.0906929936     0.0000000000
    7      H       0.8794446365     2.3449591125     0.0000000000
    8      H      -1.5741576074     1.9494122146     0.0000000000
    9      H      -0.8794446365    -2.3449591125     0.0000000000
   10      H       1.5741576074    -1.9494122146     0.0000000000
   11      C      -2.8987742104    -0.5421405627     0.0000000000
   12      C      -3.9081533138     0.3453487272     0.0000000000
   13      H      -3.1211584564    -1.6191491402     0.0000000000
   14      H      -4.9575423502     0.0269488872     0.0000000000
   15      H      -3.7503613431     1.4278436270     0.0000000000
   16      C       2.8987742104     0.5421405627     0.0000000000
   17      C       3.9081533138    -0.3453487272     0.0000000000
   18      H       3.1211584564     1.6191491402     0.0000000000
   19      H       4.9575423502    -0.0269488872     0.0000000000
   20      H       3.7503613431    -1.4278436270     0.0000000000
 ----------------------------------------------------------------
 Molecular Point Group                 C2h   NOp =  4
 Largest Abelian Subgroup              C2h   NOp =  4
 Nuclear Repulsion Energy =   444.4027688243 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000200 hartrees
 Requested basis set is STO-3G
 There are 30 shells and 60 basis functions
 A cutoff of  1.0D-11 yielded    396 shell pairs
 There are      1764 function pairs
 Smallest overlap matrix eigenvalue = 1.83E-01
 Guess MOs from SCF MO coefficient file
Reading MOs from coefficient file
Reading MOs from coefficient file
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88
 Correlation:  0.8100 LYP + 0.1900 VWN1RPA
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
Geometry optimization detected.  Setting ReadMinima to 0
Setting SaveMinima to 0
 Inaccurate integrated density:
   Number of electrons =    70
   Numerical integral  =    69.924222868341
   Relative error      =    -0.1082530452 %
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -382.2783005158      7.27E-03
    2    -382.3071610770      8.38E-04
    3    -382.3073777187      6.72E-04
    4    -382.3076559792      2.30E-04
    5    -382.3076840638      6.66E-05
    6    -382.3076863104      2.04E-05
    7    -382.3076865351      4.78E-06
    8    -382.3076865486      7.63E-07
    9    -382.3076865486      2.35E-07
   10    -382.3076865484      3.99E-08
   11    -382.3076865486      3.58E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 7.07 s  wall 7.07 s
 SCF   energy in the final basis set = -382.3076865486
 Total energy in the final basis set = -382.3076865486
 Analysis of SCF Wavefunction
 
 --------------------------------------------------------------
             Orbital Energies (a.u.) and Symmetries
 --------------------------------------------------------------
 
 Alpha MOs, Restricted
 -- Occupied --                  
-10.020 -10.020 -10.008 -10.008 -10.007 -10.007 -10.006 -10.006
  1 Bu    1 Ag    2 Bu    2 Ag    3 Bu    3 Ag    4 Bu    4 Ag                 
 -9.993  -9.993  -0.808  -0.751  -0.717  -0.699  -0.668  -0.587
  5 Ag    5 Bu    6 Ag    6 Bu    7 Ag    7 Bu    8 Bu    8 Ag                 
 -0.558  -0.532  -0.511  -0.456  -0.438  -0.411  -0.397  -0.397
  9 Ag    9 Bu   10 Ag   11 Ag   10 Bu   11 Bu   12 Bu   12 Ag                 
 -0.374  -0.352  -0.347  -0.323  -0.310  -0.292  -0.287  -0.261
 13 Bu   14 Bu   13 Ag    1 Au   15 Bu   14 Ag   15 Ag    1 Bg                 
 -0.212  -0.194  -0.155
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.039   0.088   0.111   0.180   0.270   0.326   0.339   0.372
  3 Au    4 Au    4 Bg    5 Au    5 Bg   16 Ag   16 Bu   17 Bu                 
  0.383   0.412   0.414   0.427   0.436   0.451   0.477   0.524
 17 Ag   18 Ag   18 Bu   19 Bu   19 Ag   20 Bu   20 Ag   21 Ag                 
  0.547   0.575   0.594   0.620   0.635   0.678   0.717   0.776
 21 Bu   22 Ag   22 Bu   23 Bu   23 Ag   24 Ag   24 Bu   25 Ag                 
  0.789
 25 Bu                                                                         
 
 Beta MOs, Restricted
 -- Occupied --                  
-10.020 -10.020 -10.008 -10.008 -10.007 -10.007 -10.006 -10.006
  1 Bu    1 Ag    2 Bu    2 Ag    3 Bu    3 Ag    4 Bu    4 Ag                 
 -9.993  -9.993  -0.808  -0.751  -0.717  -0.699  -0.668  -0.587
  5 Ag    5 Bu    6 Ag    6 Bu    7 Ag    7 Bu    8 Bu    8 Ag                 
 -0.558  -0.532  -0.511  -0.456  -0.438  -0.411  -0.397  -0.397
  9 Ag    9 Bu   10 Ag   11 Ag   10 Bu   11 Bu   12 Bu   12 Ag                 
 -0.374  -0.352  -0.347  -0.323  -0.310  -0.292  -0.287  -0.261
 13 Bu   14 Bu   13 Ag    1 Au   15 Bu   14 Ag   15 Ag    1 Bg                 
 -0.212  -0.194  -0.155
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.039   0.088   0.111   0.180   0.270   0.326   0.339   0.372
  3 Au    4 Au    4 Bg    5 Au    5 Bg   16 Ag   16 Bu   17 Bu                 
  0.383   0.412   0.414   0.427   0.436   0.451   0.477   0.524
 17 Ag   18 Ag   18 Bu   19 Bu   19 Ag   20 Bu   20 Ag   21 Ag                 
  0.547   0.575   0.594   0.620   0.635   0.678   0.717   0.776
 21 Bu   22 Ag   22 Bu   23 Bu   23 Ag   24 Ag   24 Bu   25 Ag                 
  0.789
 25 Bu                                                                         
 --------------------------------------------------------------
 
          Ground-State Mulliken Net Atomic Charges

     Atom                 Charge (a.u.)
  ----------------------------------------
      1 C                    -0.004155
      2 C                    -0.076877
      3 C                    -0.077881
      4 C                    -0.004155
      5 C                    -0.076877
      6 C                    -0.077881
      7 H                     0.077953
      8 H                     0.079917
      9 H                     0.077953
     10 H                     0.079917
     11 C                    -0.075581
     12 C                    -0.156239
     13 H                     0.076860
     14 H                     0.079318
     15 H                     0.076686
     16 C                    -0.075581
     17 C                    -0.156239
     18 H                     0.076860
     19 H                     0.079318
     20 H                     0.076686
  ----------------------------------------
  Sum of atomic charges =     0.000000

 -----------------------------------------------------------------
                    Cartesian Multipole Moments
 -----------------------------------------------------------------
    Charge (ESU x 10^10)
                 0.0000
    Dipole Moment (Debye)
         X       0.0000      Y       0.0000      Z       0.0000
       Tot       0.0000
    Quadrupole Moments (Debye-Ang)
        XX     -50.7092     XY       0.0237     YY     -50.1659
        XZ       0.0000     YZ       0.0000     ZZ     -58.6475
    Octopole Moments (Debye-Ang^2)
       XXX       0.0000    XXY       0.0000    XYY       0.0000
       YYY       0.0000    XXZ       0.0000    XYZ       0.0000
       YYZ       0.0000    XZZ       0.0000    YZZ       0.0000
       ZZZ       0.0000
    Hexadecapole Moments (Debye-Ang^3)
      XXXX   -1878.3383   XXXY       4.2281   XXYY    -371.1594
      XYYY       1.6185   YYYY    -329.8808   XXXZ       0.0000
      XXYZ       0.0000   XYYZ       0.0000   YYYZ       0.0000
      XXZZ    -371.4224   XYZZ       0.0868   YYZZ     -72.2672
      XZZZ       0.0000   YZZZ       0.0000   ZZZZ     -47.6382
 -----------------------------------------------------------------
 Calculating analytic gradient of the SCF energy
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -5.2323482  -2.3684740   4.5574115   5.2323482   2.3684740  -4.5574115
    2  -1.2060536  -9.2429533  -7.9008612   1.2060536   9.2429533   7.9008612
    3  -0.0000000   0.0000000   0.0000000  -0.0000000   0.0000000  -0.0000000
            7           8           9          10          11          12
    1  -1.9083242   3.4445734   1.9083242  -3.4445734   3.4105603  10.1488519
    2  -5.6922916  -4.9279586   5.6922916   4.9279586   5.3609171  -4.4813496
    3  -0.0000000  -0.0000000   0.0000000   0.0000000   0.0000000  -0.0000000
           13          14          15          16          17          18
    1   1.5780874   4.8416882   0.2099463  -3.4105603 -10.1488519  -1.5780874
    2   5.2960749   1.1011891  -5.0375764  -5.3609171   4.4813495  -5.2960749
    3  -0.0000000   0.0000000  -0.0000000   0.0000000  -0.0000000  -0.0000000
           19          20
    1  -4.8416882  -0.2099463
    2  -1.1011891   5.0375764
    3   0.0000000   0.0000000
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0094027   0.0066192  -0.0066741   0.0094027  -0.0066192   0.0066741
    2   0.0001533   0.0028483   0.0026552  -0.0001533  -0.0028483  -0.0026552
    3   0.0000000  -0.0000000  -0.0000000   0.0000000  -0.0000000   0.0000000
            7           8           9          10          11          12
    1  -0.0000898   0.0022601   0.0000898  -0.0022601  -0.0096778   0.0004746
    2  -0.0005216  -0.0013390   0.0005216   0.0013390  -0.0027766   0.0008773
    3   0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000   0.0000000
           13          14          15          16          17          18
    1   0.0016112  -0.0006004  -0.0018792   0.0096778  -0.0004746  -0.0016112
    2   0.0002855   0.0016245  -0.0018181   0.0027766  -0.0008773  -0.0002855
    3   0.0000000  -0.0000000  -0.0000000  -0.0000000   0.0000000   0.0000000
           19          20
    1   0.0006004   0.0018792
    2  -0.0016245   0.0018181
    3  -0.0000000  -0.0000000
 Max gradient component =       9.678E-03
 RMS gradient           =       3.235E-03
 Gradient time:  CPU 1.40 s  wall 1.40 s
 Geometry Optimization Parameters
   NAtoms,    NIC,     NZ,  NCons,   NDum,   NFix, NCnnct, MaxDiis
       20     130       0       0       0       0       0       0

 Cartesian Hessian Update
 Hessian Updated using BFGS Update


** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES **
   Searching for a Minimum

   Optimization Cycle:   2

                       Coordinates (Angstroms)
     ATOM                X               Y               Z
      1  C         1.4164146007    0.2330005418    0.0000000000
      2  C         0.4957051214    1.3161332245    0.0000000000
      3  C        -0.8951488093    1.0906929936    0.0000000000
      4  C        -1.4164146007   -0.2330005418    0.0000000000
      5  C        -0.4957051214   -1.3161332245    0.0000000000
      6  C         0.8951488093   -1.0906929936    0.0000000000
      7  H         0.8794446365    2.3449591125    0.0000000000
      8  H        -1.5741576074    1.9494122146    0.0000000000
      9  H        -0.8794446365   -2.3449591125    0.0000000000
     10  H         1.5741576074   -1.9494122146    0.0000000000
     11  C        -2.8987742104   -0.5421405627    0.0000000000
     12  C        -3.9081533138    0.3453487272    0.0000000000
     13  H        -3.1211584564   -1.6191491402    0.0000000000
     14  H        -4.9575423502    0.0269488872    0.0000000000
     15  H        -3.7503613431    1.4278436270    0.0000000000
     16  C         2.8987742104    0.5421405627    0.0000000000
     17  C         3.9081533138   -0.3453487272    0.0000000000
     18  H         3.1211584564    1.6191491402    0.0000000000
     19  H         4.9575423502   -0.0269488872    0.0000000000
     20  H         3.7503613431   -1.4278436270    0.0000000000
   Point Group: c2h   Number of degrees of freedom:    19


   Energy is   -382.307686549

 GETINT wrote B to file, NVib is           19
 Hessian Updated using BFGS Update

 16 Hessian modes will be used to form the next step
  Hessian Eigenvalues:
     0.154326    0.160746    0.219552    0.223142    0.233641    0.249650
     0.280471    0.337198    0.337941    0.338635    0.338747    0.341827
     0.456749    0.464672    0.523402    0.626191

 Minimum Search - Taking Simple RFO Step
 Searching for Lamda that Minimizes Along All modes
 Value Taken    Lamda =  -0.00124811
 Step Taken.  Stepsize is  0.069172

                             Maximum     Tolerance    Cnvgd?
         Gradient           0.010255      0.000300      NO
         Displacement       0.039757      0.001200      NO
         Energy change     -0.007325      0.000001      NO


 New Cartesian Coordinates Obtained by Inverse Iteration

 Displacement from previous Coordinates is:  0.164591
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       1.4153619605     0.2374086212     0.0000000000
    2      C       0.4865443136     1.3160492050     0.0000000000
    3      C      -0.8981039796     1.0864626999     0.0000000000
    4      C      -1.4153619605    -0.2374086212     0.0000000000
    5      C      -0.4865443136    -1.3160492050     0.0000000000
    6      C       0.8981039796    -1.0864626999     0.0000000000
    7      H       0.8650753850     2.3475094371     0.0000000000
    8      H      -1.5862472743     1.9421528574     0.0000000000
    9      H      -0.8650753850    -2.3475094371     0.0000000000
   10      H       1.5862472743    -1.9421528574     0.0000000000
   11      C      -2.8779851052    -0.5416847772     0.0000000000
   12      C      -3.8829690555     0.3504027731     0.0000000000
   13      H      -3.1150336466    -1.6166044340     0.0000000000
   14      H      -4.9307403717     0.0276861828     0.0000000000
   15      H      -3.7135151055     1.4339583417     0.0000000000
   16      C       2.8779851052     0.5416847772     0.0000000000
   17      C       3.8829690555    -0.3504027731     0.0000000000
   18      H       3.1150336466     1.6166044340     0.0000000000
   19      H       4.9307403717    -0.0276861828     0.0000000000
   20      H       3.7135151055    -1.4339583417     0.0000000000
 ----------------------------------------------------------------
 Molecular Point Group                 C2h   NOp =  4
 Largest Abelian Subgroup              C2h   NOp =  4
 Nuclear Repulsion Energy =   446.0165728871 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000199 hartrees
 Requested basis set is STO-3G
 There are 30 shells and 60 basis functions
 A cutoff of  1.0D-11 yielded    398 shell pairs
 There are      1766 function pairs
 Smallest overlap matrix eigenvalue = 1.82E-01
 Guess MOs from SCF MO coefficient file
Reading MOs from coefficient file
Reading MOs from coefficient file
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88
 Correlation:  0.8100 LYP + 0.1900 VWN1RPA
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
Geometry optimization detected.  Setting ReadMinima to 0
Setting SaveMinima to 0
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -382.3167415043      1.89E-03
    2    -382.3081215846      4.65E-04
    3    -382.3079459928      7.37E-04
    4    -382.3082520879      6.55E-05
    5    -382.3082543609      2.09E-05
    6    -382.3082546018      3.78E-06
    7    -382.3082546100      6.86E-07
    8    -382.3082546102      3.26E-07
    9    -382.3082546102      7.26E-08
   10    -382.3082546100      9.63E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 6.57 s  wall 6.57 s
 SCF   energy in the final basis set = -382.3082546100
 Total energy in the final basis set = -382.3082546100
 Analysis of SCF Wavefunction
 
 --------------------------------------------------------------
             Orbital Energies (a.u.) and Symmetries
 --------------------------------------------------------------
 
 Alpha MOs, Restricted
 -- Occupied --                  
-10.020 -10.020 -10.008 -10.008 -10.007 -10.007 -10.006 -10.006
  1 Bu    1 Ag    2 Ag    2 Bu    3 Bu    3 Ag    4 Bu    4 Ag                 
 -9.992  -9.992  -0.809  -0.754  -0.718  -0.700  -0.667  -0.589
  5 Ag    5 Bu    6 Ag    6 Bu    7 Ag    7 Bu    8 Bu    8 Ag                 
 -0.559  -0.532  -0.510  -0.457  -0.439  -0.411  -0.398  -0.396
  9 Ag    9 Bu   10 Ag   11 Ag   10 Bu   11 Bu   12 Bu   12 Ag                 
 -0.374  -0.351  -0.347  -0.324  -0.311  -0.293  -0.288  -0.264
 13 Bu   14 Bu   13 Ag    1 Au   15 Bu   14 Ag   15 Ag    1 Bg                 
 -0.212  -0.195  -0.153
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.037   0.090   0.111   0.183   0.272   0.333   0.340   0.381
  3 Au    4 Au    4 Bg    5 Au    5 Bg   16 Ag   16 Bu   17 Bu                 
  0.381   0.411   0.412   0.427   0.440   0.452   0.478   0.526
 17 Ag   18 Ag   18 Bu   19 Bu   19 Ag   20 Bu   20 Ag   21 Ag                 
  0.545   0.576   0.599   0.625   0.640   0.683   0.718   0.780
 21 Bu   22 Ag   22 Bu   23 Bu   23 Ag   24 Ag   24 Bu   25 Ag                 
  0.794
 25 Bu                                                                         
 
 Beta MOs, Restricted
 -- Occupied --                  
-10.020 -10.020 -10.008 -10.008 -10.007 -10.007 -10.006 -10.006
  1 Bu    1 Ag    2 Ag    2 Bu    3 Bu    3 Ag    4 Bu    4 Ag                 
 -9.992  -9.992  -0.809  -0.754  -0.718  -0.700  -0.667  -0.589
  5 Ag    5 Bu    6 Ag    6 Bu    7 Ag    7 Bu    8 Bu    8 Ag                 
 -0.559  -0.532  -0.510  -0.457  -0.439  -0.411  -0.398  -0.396
  9 Ag    9 Bu   10 Ag   11 Ag   10 Bu   11 Bu   12 Bu   12 Ag                 
 -0.374  -0.351  -0.347  -0.324  -0.311  -0.293  -0.288  -0.264
 13 Bu   14 Bu   13 Ag    1 Au   15 Bu   14 Ag   15 Ag    1 Bg                 
 -0.212  -0.195  -0.153
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.037   0.090   0.111   0.183   0.272   0.333   0.340   0.381
  3 Au    4 Au    4 Bg    5 Au    5 Bg   16 Ag   16 Bu   17 Bu                 
  0.381   0.411   0.412   0.427   0.440   0.452   0.478   0.526
 17 Ag   18 Ag   18 Bu   19 Bu   19 Ag   20 Bu   20 Ag   21 Ag                 
  0.545   0.576   0.599   0.625   0.640   0.683   0.718   0.780
 21 Bu   22 Ag   22 Bu   23 Bu   23 Ag   24 Ag   24 Bu   25 Ag                 
  0.794
 25 Bu                                                                         
 --------------------------------------------------------------
 
          Ground-State Mulliken Net Atomic Charges

     Atom                 Charge (a.u.)
  ----------------------------------------
      1 C                    -0.004713
      2 C                    -0.076351
      3 C                    -0.076957
      4 C                    -0.004713
      5 C                    -0.076351
      6 C                    -0.076957
      7 H                     0.077623
      8 H                     0.079205
      9 H                     0.077623
     10 H                     0.079205
     11 C                    -0.076482
     12 C                    -0.154600
     13 H                     0.076818
     14 H                     0.079260
     15 H                     0.076198
     16 C                    -0.076482
     17 C                    -0.154600
     18 H                     0.076818
     19 H                     0.079260
     20 H                     0.076198
  ----------------------------------------
  Sum of atomic charges =     0.000000

 -----------------------------------------------------------------
                    Cartesian Multipole Moments
 -----------------------------------------------------------------
    Charge (ESU x 10^10)
                 0.0000
    Dipole Moment (Debye)
         X       0.0000      Y       0.0000      Z       0.0000
       Tot       0.0000
    Quadrupole Moments (Debye-Ang)
        XX     -50.7719     XY       0.0439     YY     -50.1993
        XZ       0.0000     YZ       0.0000     ZZ     -58.6248
    Octopole Moments (Debye-Ang^2)
       XXX       0.0000    XXY       0.0000    XYY       0.0000
       YYY       0.0000    XXZ       0.0000    XYZ       0.0000
       YYZ       0.0000    XZZ       0.0000    YZZ       0.0000
       ZZZ       0.0000
    Hexadecapole Moments (Debye-Ang^3)
      XXXX   -1860.4416   XXXY       7.4427   XXYY    -367.5399
      XYYY       2.5336   YYYY    -329.8008   XXXZ       0.0000
      XXYZ       0.0000   XYYZ       0.0000   YYYZ       0.0000
      XXZZ    -367.1028   XYZZ       0.4519   YYZZ     -72.2088
      XZZZ       0.0000   YZZZ       0.0000   ZZZZ     -47.6109
 -----------------------------------------------------------------
 Calculating analytic gradient of the SCF energy
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -5.2418074  -2.3586632   4.5606070   5.2418074   2.3586632  -4.5606070
    2  -1.2679476  -9.2078549  -7.8886269   1.2679476   9.2078549   7.8886269
    3  -0.0000000  -0.0000000   0.0000000   0.0000000  -0.0000000   0.0000000
            7           8           9          10          11          12
    1  -1.8736360   3.5104806   1.8736360  -3.5104806   3.4234711  10.1948084
    2  -5.7143183  -4.9140052   5.7143183   4.9140052   5.4054131  -4.5516187
    3   0.0000000  -0.0000000   0.0000000   0.0000000  -0.0000000  -0.0000000
           13          14          15          16          17          18
    1   1.6718690   4.8419103   0.1284602  -3.4234711 -10.1948084  -1.6718690
    2   5.2925164   1.1625084  -5.0646068  -5.4054131   4.5516187  -5.2925164
    3   0.0000000   0.0000000   0.0000000  -0.0000000  -0.0000000  -0.0000000
           19          20
    1  -4.8419103  -0.1284602
    2  -1.1625084   5.0646068
    3   0.0000000   0.0000000
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0022425   0.0015410  -0.0016227  -0.0022425  -0.0015410   0.0016227
    2  -0.0002029   0.0011446   0.0001589   0.0002029  -0.0011446  -0.0001589
    3   0.0000000   0.0000000  -0.0000000  -0.0000000   0.0000000  -0.0000000
            7           8           9          10          11          12
    1  -0.0002412  -0.0000716   0.0002412   0.0000716   0.0013197   0.0008368
    2   0.0000339   0.0004567  -0.0000339  -0.0004567   0.0011152  -0.0008932
    3  -0.0000000   0.0000000  -0.0000000   0.0000000   0.0000000  -0.0000000
           13          14          15          16          17          18
    1   0.0006099  -0.0000648  -0.0000848  -0.0013197  -0.0008368  -0.0006099
    2  -0.0004031   0.0001251   0.0005118  -0.0011152   0.0008932   0.0004031
    3  -0.0000000   0.0000000  -0.0000000   0.0000000  -0.0000000  -0.0000000
           19          20
    1   0.0000648   0.0000848
    2  -0.0001251  -0.0005118
    3   0.0000000  -0.0000000
 Max gradient component =       2.242E-03
 RMS gradient           =       7.526E-04
 Gradient time:  CPU 1.40 s  wall 1.40 s
 Geometry Optimization Parameters
   NAtoms,    NIC,     NZ,  NCons,   NDum,   NFix, NCnnct, MaxDiis
       20     130       0       0       0       0       0       0

 Cartesian Hessian Update
 Hessian Updated using BFGS Update


** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES **
   Searching for a Minimum

   Optimization Cycle:   3

                       Coordinates (Angstroms)
     ATOM                X               Y               Z
      1  C         1.4153619605    0.2374086212    0.0000000000
      2  C         0.4865443136    1.3160492050    0.0000000000
      3  C        -0.8981039796    1.0864626999    0.0000000000
      4  C        -1.4153619605   -0.2374086212    0.0000000000
      5  C        -0.4865443136   -1.3160492050    0.0000000000
      6  C         0.8981039796   -1.0864626999    0.0000000000
      7  H         0.8650753850    2.3475094371    0.0000000000
      8  H        -1.5862472743    1.9421528574    0.0000000000
      9  H        -0.8650753850   -2.3475094371    0.0000000000
     10  H         1.5862472743   -1.9421528574    0.0000000000
     11  C        -2.8779851052   -0.5416847772    0.0000000000
     12  C        -3.8829690555    0.3504027731    0.0000000000
     13  H        -3.1150336466   -1.6166044340    0.0000000000
     14  H        -4.9307403717    0.0276861828    0.0000000000
     15  H        -3.7135151055    1.4339583417    0.0000000000
     16  C         2.8779851052    0.5416847772    0.0000000000
     17  C         3.8829690555   -0.3504027731    0.0000000000
     18  H         3.1150336466    1.6166044340    0.0000000000
     19  H         4.9307403717   -0.0276861828    0.0000000000
     20  H         3.7135151055   -1.4339583417    0.0000000000
   Point Group: c2h   Number of degrees of freedom:    19


   Energy is   -382.308254610

 GETINT wrote B to file, NVib is           19
 Hessian Updated using BFGS Update

 17 Hessian modes will be used to form the next step
  Hessian Eigenvalues:
     0.141858    0.160244    0.161073    0.220103    0.226289    0.230035
     0.256836    0.321252    0.337195    0.337904    0.338707    0.338776
     0.365011    0.452972    0.465647    0.495365    0.633540

 Minimum Search - Taking Simple RFO Step
 Searching for Lamda that Minimizes Along All modes
 Value Taken    Lamda =  -0.00008598
 Step Taken.  Stepsize is  0.017509

                             Maximum     Tolerance    Cnvgd?
         Gradient           0.002629      0.000300      NO
         Displacement       0.009449      0.001200      NO
         Energy change     -0.000568      0.000001      NO


 New Cartesian Coordinates Obtained by Inverse Iteration

 Displacement from previous Coordinates is:  0.039424
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       1.4152850365     0.2400738721     0.0000000000
    2      C       0.4843340596     1.3155014654     0.0000000000
    3      C      -0.8982191329     1.0832072432     0.0000000000
    4      C      -1.4152850365    -0.2400738721     0.0000000000
    5      C      -0.4843340596    -1.3155014654     0.0000000000
    6      C       0.8982191329    -1.0832072432     0.0000000000
    7      H       0.8618866335     2.3474345095     0.0000000000
    8      H      -1.5883542824     1.9367565044     0.0000000000
    9      H      -0.8618866335    -2.3474345095     0.0000000000
   10      H       1.5883542824    -1.9367565044     0.0000000000
   11      C      -2.8820224531    -0.5433080071     0.0000000000
   12      C      -3.8854045706     0.3512367988     0.0000000000
   13      H      -3.1255427970    -1.6164251340     0.0000000000
   14      H      -4.9336154385     0.0300899990     0.0000000000
   15      H      -3.7126049451     1.4336966518     0.0000000000
   16      C       2.8820224531     0.5433080071     0.0000000000
   17      C       3.8854045706    -0.3512367988     0.0000000000
   18      H       3.1255427970     1.6164251340     0.0000000000
   19      H       4.9336154385    -0.0300899990     0.0000000000
   20      H       3.7126049451    -1.4336966518     0.0000000000
 ----------------------------------------------------------------
 Molecular Point Group                 C2h   NOp =  4
 Largest Abelian Subgroup              C2h   NOp =  4
 Nuclear Repulsion Energy =   445.9227345608 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000199 hartrees
 Requested basis set is STO-3G
 There are 30 shells and 60 basis functions
 A cutoff of  1.0D-11 yielded    398 shell pairs
 There are      1766 function pairs
 Smallest overlap matrix eigenvalue = 1.81E-01
 Guess MOs from SCF MO coefficient file
Reading MOs from coefficient file
Reading MOs from coefficient file
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88
 Correlation:  0.8100 LYP + 0.1900 VWN1RPA
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
Geometry optimization detected.  Setting ReadMinima to 0
Setting SaveMinima to 0
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -382.3084274505      4.30E-04
    2    -382.3082900061      8.81E-05
    3    -382.3082886754      1.05E-04
    4    -382.3082945494      1.79E-05
    5    -382.3082947378      4.81E-06
    6    -382.3082947498      1.51E-06
    7    -382.3082947515      1.15E-07
    8    -382.3082947519      7.66E-08
    9    -382.3082947515      1.15E-08
   10    -382.3082947513      1.83E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 6.39 s  wall 6.40 s
 SCF   energy in the final basis set = -382.3082947513
 Total energy in the final basis set = -382.3082947513
 Analysis of SCF Wavefunction
 
 --------------------------------------------------------------
             Orbital Energies (a.u.) and Symmetries
 --------------------------------------------------------------
 
 Alpha MOs, Restricted
 -- Occupied --                  
-10.020 -10.020 -10.008 -10.008 -10.007 -10.007 -10.006 -10.006
  1 Bu    1 Ag    2 Ag    2 Bu    3 Bu    3 Ag    4 Bu    4 Ag                 
 -9.992  -9.992  -0.810  -0.754  -0.718  -0.700  -0.668  -0.589
  5 Ag    5 Bu    6 Ag    6 Bu    7 Ag    7 Bu    8 Bu    8 Ag                 
 -0.559  -0.532  -0.510  -0.457  -0.439  -0.411  -0.398  -0.396
  9 Ag    9 Bu   10 Ag   11 Ag   10 Bu   11 Bu   12 Bu   12 Ag                 
 -0.374  -0.351  -0.347  -0.325  -0.311  -0.293  -0.287  -0.264
 13 Bu   14 Bu   13 Ag    1 Au   15 Bu   14 Ag   15 Ag    1 Bg                 
 -0.212  -0.195  -0.153
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.037   0.090   0.111   0.182   0.273   0.332   0.341   0.379
  3 Au    4 Au    4 Bg    5 Au    5 Bg   16 Ag   16 Bu   17 Bu                 
  0.381   0.411   0.412   0.427   0.440   0.453   0.478   0.526
 17 Ag   18 Ag   18 Bu   19 Bu   19 Ag   20 Bu   20 Ag   21 Ag                 
  0.546   0.576   0.600   0.625   0.640   0.683   0.717   0.780
 21 Bu   22 Ag   22 Bu   23 Bu   23 Ag   24 Ag   24 Bu   25 Ag                 
  0.795
 25 Bu                                                                         
 
 Beta MOs, Restricted
 -- Occupied --                  
-10.020 -10.020 -10.008 -10.008 -10.007 -10.007 -10.006 -10.006
  1 Bu    1 Ag    2 Ag    2 Bu    3 Bu    3 Ag    4 Bu    4 Ag                 
 -9.992  -9.992  -0.810  -0.754  -0.718  -0.700  -0.668  -0.589
  5 Ag    5 Bu    6 Ag    6 Bu    7 Ag    7 Bu    8 Bu    8 Ag                 
 -0.559  -0.532  -0.510  -0.457  -0.439  -0.411  -0.398  -0.396
  9 Ag    9 Bu   10 Ag   11 Ag   10 Bu   11 Bu   12 Bu   12 Ag                 
 -0.374  -0.351  -0.347  -0.325  -0.311  -0.293  -0.287  -0.264
 13 Bu   14 Bu   13 Ag    1 Au   15 Bu   14 Ag   15 Ag    1 Bg                 
 -0.212  -0.195  -0.153
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.037   0.090   0.111   0.182   0.273   0.332   0.341   0.379
  3 Au    4 Au    4 Bg    5 Au    5 Bg   16 Ag   16 Bu   17 Bu                 
  0.381   0.411   0.412   0.427   0.440   0.453   0.478   0.526
 17 Ag   18 Ag   18 Bu   19 Bu   19 Ag   20 Bu   20 Ag   21 Ag                 
  0.546   0.576   0.600   0.625   0.640   0.683   0.717   0.780
 21 Bu   22 Ag   22 Bu   23 Bu   23 Ag   24 Ag   24 Bu   25 Ag                 
  0.795
 25 Bu                                                                         
 --------------------------------------------------------------
 
          Ground-State Mulliken Net Atomic Charges

     Atom                 Charge (a.u.)
  ----------------------------------------
      1 C                    -0.004518
      2 C                    -0.076594
      3 C                    -0.077144
      4 C                    -0.004518
      5 C                    -0.076594
      6 C                    -0.077145
      7 H                     0.077689
      8 H                     0.079206
      9 H                     0.077689
     10 H                     0.079206
     11 C                    -0.076392
     12 C                    -0.154754
     13 H                     0.076894
     14 H                     0.079337
     15 H                     0.076277
     16 C                    -0.076392
     17 C                    -0.154754
     18 H                     0.076894
     19 H                     0.079337
     20 H                     0.076277
  ----------------------------------------
  Sum of atomic charges =     0.000000

 -----------------------------------------------------------------
                    Cartesian Multipole Moments
 -----------------------------------------------------------------
    Charge (ESU x 10^10)
                 0.0000
    Dipole Moment (Debye)
         X       0.0000      Y       0.0000      Z       0.0000
       Tot       0.0000
    Quadrupole Moments (Debye-Ang)
        XX     -50.7034     XY       0.0697     YY     -50.2307
        XZ       0.0000     YZ       0.0000     ZZ     -58.6249
    Octopole Moments (Debye-Ang^2)
       XXX       0.0000    XXY       0.0000    XYY       0.0000
       YYY       0.0000    XXZ       0.0000    XYZ       0.0000
       YYZ       0.0000    XZZ       0.0000    YZZ       0.0000
       ZZZ       0.0000
    Hexadecapole Moments (Debye-Ang^3)
      XXXX   -1861.7546   XXXY       7.8591   XXYY    -367.9472
      XYYY       2.4720   YYYY    -329.5404   XXXZ       0.0000
      XXYZ       0.0000   XYYZ       0.0000   YYYZ       0.0000
      XXZZ    -367.6541   XYZZ       0.3856   YYZZ     -72.1248
      XZZZ       0.0000   YZZZ       0.0000   ZZZZ     -47.6110
 -----------------------------------------------------------------
 Calculating analytic gradient of the SCF energy
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -5.2741196  -2.3142487   4.5261322   5.2741196   2.3142487  -4.5261322
    2  -1.3068674  -9.1975952  -7.8531962   1.3068674   9.1975952   7.8531962
    3   0.0000000   0.0000000   0.0000000  -0.0000000   0.0000000  -0.0000000
            7           8           9          10          11          12
    1  -1.8754432   3.5256155   1.8754432  -3.5256155   3.4018929  10.1983767
    2  -5.7124437  -4.8977914   5.7124437   4.8977914   5.4265013  -4.5629367
    3  -0.0000000  -0.0000000  -0.0000000  -0.0000000   0.0000000  -0.0000000
           13          14          15          16          17          18
    1   1.7212692   4.8422702   0.1083294  -3.4018929 -10.1983767  -1.7212692
    2   5.2751818   1.1581576  -5.0596936  -5.4265013   4.5629367  -5.2751818
    3  -0.0000000   0.0000000   0.0000000   0.0000000  -0.0000000  -0.0000000
           19          20
    1  -4.8422702  -0.1083294
    2  -1.1581576   5.0596936
    3   0.0000000   0.0000000
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0001104  -0.0002752   0.0002813   0.0001104   0.0002752  -0.0002813
    2  -0.0003272  -0.0001886  -0.0002245   0.0003272   0.0001886   0.0002245
    3  -0.0000000  -0.0000000  -0.0000000   0.0000000  -0.0000000   0.0000000
            7           8           9          10          11          12
    1   0.0000062  -0.0000401  -0.0000062   0.0000401  -0.0000953  -0.0000537
    2   0.0000043   0.0000325  -0.0000043  -0.0000325   0.0000063  -0.0002109
    3   0.0000000   0.0000000   0.0000000   0.0000000  -0.0000000   0.0000000
           13          14          15          16          17          18
    1  -0.0000613  -0.0000293   0.0000505   0.0000953   0.0000537   0.0000613
    2   0.0000578   0.0000317   0.0000307  -0.0000063   0.0002109  -0.0000578
    3  -0.0000000  -0.0000000  -0.0000000  -0.0000000   0.0000000   0.0000000
           19          20
    1   0.0000293  -0.0000505
    2  -0.0000317  -0.0000307
    3   0.0000000  -0.0000000
 Max gradient component =       3.272E-04
 RMS gradient           =       1.200E-04
 Gradient time:  CPU 0.88 s  wall 0.88 s
 Geometry Optimization Parameters
   NAtoms,    NIC,     NZ,  NCons,   NDum,   NFix, NCnnct, MaxDiis
       20     130       0       0       0       0       0       0

 Cartesian Hessian Update
 Hessian Updated using BFGS Update


** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES **
   Searching for a Minimum

   Optimization Cycle:   4

                       Coordinates (Angstroms)
     ATOM                X               Y               Z
      1  C         1.4152850365    0.2400738721    0.0000000000
      2  C         0.4843340596    1.3155014654    0.0000000000
      3  C        -0.8982191329    1.0832072432    0.0000000000
      4  C        -1.4152850365   -0.2400738721    0.0000000000
      5  C        -0.4843340596   -1.3155014654    0.0000000000
      6  C         0.8982191329   -1.0832072432    0.0000000000
      7  H         0.8618866335    2.3474345095    0.0000000000
      8  H        -1.5883542824    1.9367565044    0.0000000000
      9  H        -0.8618866335   -2.3474345095    0.0000000000
     10  H         1.5883542824   -1.9367565044    0.0000000000
     11  C        -2.8820224531   -0.5433080071    0.0000000000
     12  C        -3.8854045706    0.3512367988    0.0000000000
     13  H        -3.1255427970   -1.6164251340    0.0000000000
     14  H        -4.9336154385    0.0300899990    0.0000000000
     15  H        -3.7126049451    1.4336966518    0.0000000000
     16  C         2.8820224531    0.5433080071    0.0000000000
     17  C         3.8854045706   -0.3512367988    0.0000000000
     18  H         3.1255427970    1.6164251340    0.0000000000
     19  H         4.9336154385   -0.0300899990    0.0000000000
     20  H         3.7126049451   -1.4336966518    0.0000000000
   Point Group: c2h   Number of degrees of freedom:    19


   Energy is   -382.308294751

 GETINT wrote B to file, NVib is           19
 Hessian Updated using BFGS Update

 18 Hessian modes will be used to form the next step
  Hessian Eigenvalues:
     0.143059    0.159715    0.160705    0.161814    0.217930    0.225219
     0.231159    0.246126    0.331352    0.337186    0.337905    0.338704
     0.339047    0.386494    0.456845    0.462209    0.507704    0.628928

 Minimum Search - Taking Simple RFO Step
 Searching for Lamda that Minimizes Along All modes
 Value Taken    Lamda =  -0.00000167
 Step Taken.  Stepsize is  0.002351

                             Maximum     Tolerance    Cnvgd?
         Gradient           0.000370      0.000300      NO
         Displacement       0.000962      0.001200     YES
         Energy change     -0.000040      0.000001      NO


 New Cartesian Coordinates Obtained by Inverse Iteration

 Displacement from previous Coordinates is:  0.005965
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       1.4151037316     0.2406820329     0.0000000000
    2      C       0.4841413613     1.3161106497     0.0000000000
    3      C      -0.8985365483     1.0831085167     0.0000000000
    4      C      -1.4151037316    -0.2406820329     0.0000000000
    5      C      -0.4841413613    -1.3161106497     0.0000000000
    6      C       0.8985365483    -1.0831085167     0.0000000000
    7      H       0.8614602370     2.3481183724     0.0000000000
    8      H      -1.5889485473     1.9363087299     0.0000000000
    9      H      -0.8614602370    -2.3481183724     0.0000000000
   10      H       1.5889485473    -1.9363087299     0.0000000000
   11      C      -2.8817028256    -0.5435245999     0.0000000000
   12      C      -3.8846265087     0.3516626028     0.0000000000
   13      H      -3.1252749818    -1.6166790468     0.0000000000
   14      H      -4.9328566421     0.0306817928     0.0000000000
   15      H      -3.7117422113     1.4340347157     0.0000000000
   16      C       2.8817028256     0.5435245999     0.0000000000
   17      C       3.8846265087    -0.3516626028     0.0000000000
   18      H       3.1252749818     1.6166790468     0.0000000000
   19      H       4.9328566421    -0.0306817928     0.0000000000
   20      H       3.7117422113    -1.4340347157     0.0000000000
 ----------------------------------------------------------------
 Molecular Point Group                 C2h   NOp =  4
 Largest Abelian Subgroup              C2h   NOp =  4
 Nuclear Repulsion Energy =   445.9247555642 hartrees
 There are       35 alpha and       35 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-10
 Nucleus-field energy     =     0.0000000199 hartrees
 Requested basis set is STO-3G
 There are 30 shells and 60 basis functions
 A cutoff of  1.0D-11 yielded    398 shell pairs
 There are      1766 function pairs
 Smallest overlap matrix eigenvalue = 1.81E-01
 Guess MOs from SCF MO coefficient file
Reading MOs from coefficient file
Reading MOs from coefficient file
 A restricted hybrid HF-DFT SCF calculation will be
 performed using Pulay DIIS extrapolation
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke88
 Correlation:  0.8100 LYP + 0.1900 VWN1RPA
 Using SG-1 standard quadrature grid
 SCF converges when DIIS error is below 1.0E-08
Geometry optimization detected.  Setting ReadMinima to 0
Setting SaveMinima to 0
 ---------------------------------------
  Cycle       Energy         DIIS Error
 ---------------------------------------
    1    -382.3082067852      6.53E-05
    2    -382.3082954577      9.45E-06
    3    -382.3082954685      8.95E-06
    4    -382.3082955168      1.78E-06
    5    -382.3082955182      5.45E-07
    6    -382.3082955184      2.08E-07
    7    -382.3082955182      4.49E-08
    8    -382.3082955186      6.32E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 3.46 s  wall 3.47 s
 SCF   energy in the final basis set = -382.3082955186
 Total energy in the final basis set = -382.3082955186
 Analysis of SCF Wavefunction
 
 --------------------------------------------------------------
             Orbital Energies (a.u.) and Symmetries
 --------------------------------------------------------------
 
 Alpha MOs, Restricted
 -- Occupied --                  
-10.020 -10.020 -10.008 -10.008 -10.007 -10.007 -10.006 -10.006
  1 Bu    1 Ag    2 Ag    2 Bu    3 Bu    3 Ag    4 Bu    4 Ag                 
 -9.992  -9.992  -0.810  -0.754  -0.718  -0.700  -0.667  -0.589
  5 Ag    5 Bu    6 Ag    6 Bu    7 Ag    7 Bu    8 Bu    8 Ag                 
 -0.559  -0.532  -0.510  -0.457  -0.439  -0.411  -0.398  -0.396
  9 Ag    9 Bu   10 Ag   11 Ag   10 Bu   11 Bu   12 Bu   12 Ag                 
 -0.374  -0.351  -0.347  -0.325  -0.311  -0.293  -0.287  -0.264
 13 Bu   14 Bu   13 Ag    1 Au   15 Bu   14 Ag   15 Ag    1 Bg                 
 -0.212  -0.195  -0.153
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.037   0.090   0.111   0.182   0.273   0.332   0.341   0.379
  3 Au    4 Au    4 Bg    5 Au    5 Bg   16 Ag   16 Bu   17 Bu                 
  0.381   0.411   0.412   0.427   0.440   0.453   0.478   0.526
 17 Ag   18 Ag   18 Bu   19 Bu   19 Ag   20 Bu   20 Ag   21 Ag                 
  0.546   0.576   0.599   0.625   0.640   0.683   0.717   0.780
 21 Bu   22 Ag   22 Bu   23 Bu   23 Ag   24 Ag   24 Bu   25 Ag                 
  0.795
 25 Bu                                                                         
 
 Beta MOs, Restricted
 -- Occupied --                  
-10.020 -10.020 -10.008 -10.008 -10.007 -10.007 -10.006 -10.006
  1 Bu    1 Ag    2 Ag    2 Bu    3 Bu    3 Ag    4 Bu    4 Ag                 
 -9.992  -9.992  -0.810  -0.754  -0.718  -0.700  -0.667  -0.589
  5 Ag    5 Bu    6 Ag    6 Bu    7 Ag    7 Bu    8 Bu    8 Ag                 
 -0.559  -0.532  -0.510  -0.457  -0.439  -0.411  -0.398  -0.396
  9 Ag    9 Bu   10 Ag   11 Ag   10 Bu   11 Bu   12 Bu   12 Ag                 
 -0.374  -0.351  -0.347  -0.325  -0.311  -0.293  -0.287  -0.264
 13 Bu   14 Bu   13 Ag    1 Au   15 Bu   14 Ag   15 Ag    1 Bg                 
 -0.212  -0.195  -0.153
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.037   0.090   0.111   0.182   0.273   0.332   0.341   0.379
  3 Au    4 Au    4 Bg    5 Au    5 Bg   16 Ag   16 Bu   17 Bu                 
  0.381   0.411   0.412   0.427   0.440   0.453   0.478   0.526
 17 Ag   18 Ag   18 Bu   19 Bu   19 Ag   20 Bu   20 Ag   21 Ag                 
  0.546   0.576   0.599   0.625   0.640   0.683   0.717   0.780
 21 Bu   22 Ag   22 Bu   23 Bu   23 Ag   24 Ag   24 Bu   25 Ag                 
  0.795
 25 Bu                                                                         
 --------------------------------------------------------------
 
          Ground-State Mulliken Net Atomic Charges

     Atom                 Charge (a.u.)
  ----------------------------------------
      1 C                    -0.004526
      2 C                    -0.076621
      3 C                    -0.077117
      4 C                    -0.004526
      5 C                    -0.076621
      6 C                    -0.077117
      7 H                     0.077706
      8 H                     0.079206
      9 H                     0.077706
     10 H                     0.079206
     11 C                    -0.076385
     12 C                    -0.154774
     13 H                     0.076890
     14 H                     0.079316
     15 H                     0.076304
     16 C                    -0.076385
     17 C                    -0.154774
     18 H                     0.076890
     19 H                     0.079316
     20 H                     0.076304
  ----------------------------------------
  Sum of atomic charges =     0.000000

 -----------------------------------------------------------------
                    Cartesian Multipole Moments
 -----------------------------------------------------------------
    Charge (ESU x 10^10)
                 0.0000
    Dipole Moment (Debye)
         X       0.0000      Y       0.0000      Z       0.0000
       Tot       0.0000
    Quadrupole Moments (Debye-Ang)
        XX     -50.7110     XY       0.0680     YY     -50.2259
        XZ       0.0000     YZ       0.0000     ZZ     -58.6253
    Octopole Moments (Debye-Ang^2)
       XXX       0.0000    XXY       0.0000    XYY       0.0000
       YYY       0.0000    XXZ       0.0000    XYZ       0.0000
       YYZ       0.0000    XZZ       0.0000    YZZ       0.0000
       ZZZ       0.0000
    Hexadecapole Moments (Debye-Ang^3)
      XXXX   -1861.5101   XXXY       7.8194   XXYY    -367.8583
      XYYY       2.5084   YYYY    -329.6635   XXXZ       0.0000
      XXYZ       0.0000   XYYZ       0.0000   YYYZ       0.0000
      XXZZ    -367.5505   XYZZ       0.3943   YYZZ     -72.1519
      XZZZ       0.0000   YZZZ       0.0000   ZZZZ     -47.6114
 -----------------------------------------------------------------
 Calculating analytic gradient of the SCF energy
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -5.2671045  -2.3153054   4.5308329   5.2671045   2.3153054  -4.5308329
    2  -1.3148195  -9.2079050  -7.8509628   1.3148195   9.2079050   7.8509628
    3  -0.0000000  -0.0000000   0.0000000   0.0000000  -0.0000000   0.0000000
            7           8           9          10          11          12
    1  -1.8744289   3.5266434   1.8744289  -3.5266434   3.4087205  10.1927061
    2  -5.7129194  -4.8967430   5.7129194   4.8967430   5.4313269  -4.5713917
    3   0.0000000  -0.0000000   0.0000000  -0.0000000   0.0000000   0.0000000
           13          14          15          16          17          18
    1   1.7194756   4.8420224   0.1090787  -3.4087205 -10.1927061  -1.7194756
    2   5.2761584   1.1579187  -5.0606329  -5.4313269   4.5713917  -5.2761584
    3  -0.0000000  -0.0000000  -0.0000000   0.0000000  -0.0000000  -0.0000000
           19          20
    1  -4.8420224  -0.1090787
    2  -1.1579187   5.0606328
    3  -0.0000000   0.0000000
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0000210  -0.0000034   0.0000041  -0.0000210   0.0000034  -0.0000041
    2  -0.0000324   0.0000181   0.0000109   0.0000324  -0.0000181  -0.0000109
    3   0.0000000   0.0000000  -0.0000000  -0.0000000   0.0000000  -0.0000000
            7           8           9          10          11          12
    1   0.0000068   0.0000184  -0.0000068  -0.0000184   0.0000028  -0.0000195
    2  -0.0000003  -0.0000107   0.0000003   0.0000107  -0.0000427   0.0000241
    3   0.0000000   0.0000000  -0.0000000   0.0000000   0.0000000  -0.0000000
           13          14          15          16          17          18
    1   0.0000024   0.0000092   0.0000048  -0.0000028   0.0000195  -0.0000024
    2  -0.0000011   0.0000157  -0.0000048   0.0000427  -0.0000241   0.0000011
    3  -0.0000000  -0.0000000   0.0000000   0.0000000   0.0000000  -0.0000000
           19          20
    1  -0.0000092  -0.0000048
    2  -0.0000157   0.0000048
    3   0.0000000  -0.0000000
 Max gradient component =       4.270E-05
 RMS gradient           =       1.371E-05
 Gradient time:  CPU 0.88 s  wall 0.88 s
 Geometry Optimization Parameters
   NAtoms,    NIC,     NZ,  NCons,   NDum,   NFix, NCnnct, MaxDiis
       20     130       0       0       0       0       0       0

 Cartesian Hessian Update
 Hessian Updated using BFGS Update


** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES **
   Searching for a Minimum

   Optimization Cycle:   5

                       Coordinates (Angstroms)
     ATOM                X               Y               Z
      1  C         1.4151037316    0.2406820329    0.0000000000
      2  C         0.4841413613    1.3161106497    0.0000000000
      3  C        -0.8985365483    1.0831085167    0.0000000000
      4  C        -1.4151037316   -0.2406820329    0.0000000000
      5  C        -0.4841413613   -1.3161106497    0.0000000000
      6  C         0.8985365483   -1.0831085167    0.0000000000
      7  H         0.8614602370    2.3481183724    0.0000000000
      8  H        -1.5889485473    1.9363087299    0.0000000000
      9  H        -0.8614602370   -2.3481183724    0.0000000000
     10  H         1.5889485473   -1.9363087299    0.0000000000
     11  C        -2.8817028256   -0.5435245999    0.0000000000
     12  C        -3.8846265087    0.3516626028    0.0000000000
     13  H        -3.1252749818   -1.6166790468    0.0000000000
     14  H        -4.9328566421    0.0306817928    0.0000000000
     15  H        -3.7117422113    1.4340347157    0.0000000000
     16  C         2.8817028256    0.5435245999    0.0000000000
     17  C         3.8846265087   -0.3516626028    0.0000000000
     18  H         3.1252749818    1.6166790468    0.0000000000
     19  H         4.9328566421   -0.0306817928    0.0000000000
     20  H         3.7117422113   -1.4340347157    0.0000000000
   Point Group: c2h   Number of degrees of freedom:    19


   Energy is   -382.308295519

 GETINT wrote B to file, NVib is           19
 Hessian Updated using BFGS Update

 19 Hessian modes will be used to form the next step
  Hessian Eigenvalues:
     0.143892    0.155600    0.160073    0.160855    0.161259    0.217984
     0.226036    0.232215    0.240549    0.334268    0.337198    0.337972
     0.338653    0.342754    0.385352    0.454357    0.462547    0.516169
     0.636388

 Minimum Search - Taking Simple RFO Step
 Searching for Lamda that Minimizes Along All modes
 Value Taken    Lamda =   0.00000000
 Step Taken.  Stepsize is  0.000386

                             Maximum     Tolerance    Cnvgd?
         Gradient           0.000057      0.000300     YES
         Displacement       0.000264      0.001200     YES
         Energy change     -0.000001      0.000001     YES

 Final energy is   -382.308295518623     


 ******************************
 **  OPTIMIZATION CONVERGED  **
 ******************************

Z-matrix Print:
$molecule
0 1
C 
C  1 1.421008
H  2 1.097552 1 119.703484
C  2 1.402173 1 120.881972 3 -180.000000 0
H  4 1.098822 2 119.648575 1 -180.000000 0
C  4 1.422406 2 121.316300 1 0.000000 0
C  6 1.421008 4 117.801728 2 0.000000 0
H  7 1.097552 6 119.703484 4 -180.000000 0
C  7 1.402173 6 120.881972 4 0.000000 0
H  9 1.098822 7 119.648575 6 -180.000000 0
C  1 1.497540 2 122.983834 3 0.000000 0
H  11 1.100449 1 114.454884 2 -180.000000 0
C  11 1.344327 1 126.581415 2 0.000000 0
H  13 1.096092 11 122.676348 1 0.000000 0
H  13 1.096273 11 121.223389 1 -180.000000 0
C  6 1.497540 4 119.214438 2 -180.000000 0
H  16 1.100449 6 114.454884 4 0.000000 0
C  16 1.344327 6 126.581415 4 -180.000000 0
H  18 1.096092 16 122.676348 6 0.000000 0
H  18 1.096273 16 121.223389 6 -180.000000 0
$end

 Analysis of SCF Wavefunction
 
 --------------------------------------------------------------
             Orbital Energies (a.u.) and Symmetries
 --------------------------------------------------------------
 
 Alpha MOs, Restricted
 -- Occupied --                  
-10.020 -10.020 -10.008 -10.008 -10.007 -10.007 -10.006 -10.006
  1 Bu    1 Ag    2 Ag    2 Bu    3 Bu    3 Ag    4 Bu    4 Ag                 
 -9.992  -9.992  -0.810  -0.754  -0.718  -0.700  -0.667  -0.589
  5 Ag    5 Bu    6 Ag    6 Bu    7 Ag    7 Bu    8 Bu    8 Ag                 
 -0.559  -0.532  -0.510  -0.457  -0.439  -0.411  -0.398  -0.396
  9 Ag    9 Bu   10 Ag   11 Ag   10 Bu   11 Bu   12 Bu   12 Ag                 
 -0.374  -0.351  -0.347  -0.325  -0.311  -0.293  -0.287  -0.264
 13 Bu   14 Bu   13 Ag    1 Au   15 Bu   14 Ag   15 Ag    1 Bg                 
 -0.212  -0.195  -0.153
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.037   0.090   0.111   0.182   0.273   0.332   0.341   0.379
  3 Au    4 Au    4 Bg    5 Au    5 Bg   16 Ag   16 Bu   17 Bu                 
  0.381   0.411   0.412   0.427   0.440   0.453   0.478   0.526
 17 Ag   18 Ag   18 Bu   19 Bu   19 Ag   20 Bu   20 Ag   21 Ag                 
  0.546   0.576   0.599   0.625   0.640   0.683   0.717   0.780
 21 Bu   22 Ag   22 Bu   23 Bu   23 Ag   24 Ag   24 Bu   25 Ag                 
  0.795
 25 Bu                                                                         
 
 Beta MOs, Restricted
 -- Occupied --                  
-10.020 -10.020 -10.008 -10.008 -10.007 -10.007 -10.006 -10.006
  1 Bu    1 Ag    2 Ag    2 Bu    3 Bu    3 Ag    4 Bu    4 Ag                 
 -9.992  -9.992  -0.810  -0.754  -0.718  -0.700  -0.667  -0.589
  5 Ag    5 Bu    6 Ag    6 Bu    7 Ag    7 Bu    8 Bu    8 Ag                 
 -0.559  -0.532  -0.510  -0.457  -0.439  -0.411  -0.398  -0.396
  9 Ag    9 Bu   10 Ag   11 Ag   10 Bu   11 Bu   12 Bu   12 Ag                 
 -0.374  -0.351  -0.347  -0.325  -0.311  -0.293  -0.287  -0.264
 13 Bu   14 Bu   13 Ag    1 Au   15 Bu   14 Ag   15 Ag    1 Bg                 
 -0.212  -0.195  -0.153
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.037   0.090   0.111   0.182   0.273   0.332   0.341   0.379
  3 Au    4 Au    4 Bg    5 Au    5 Bg   16 Ag   16 Bu   17 Bu                 
  0.381   0.411   0.412   0.427   0.440   0.453   0.478   0.526
 17 Ag   18 Ag   18 Bu   19 Bu   19 Ag   20 Bu   20 Ag   21 Ag                 
  0.546   0.576   0.599   0.625   0.640   0.683   0.717   0.780
 21 Bu   22 Ag   22 Bu   23 Bu   23 Ag   24 Ag   24 Bu   25 Ag                 
  0.795
 25 Bu                                                                         
 --------------------------------------------------------------
 
          Ground-State Mulliken Net Atomic Charges

     Atom                 Charge (a.u.)
  ----------------------------------------
      1 C                    -0.004526
      2 C                    -0.076621
      3 C                    -0.077117
      4 C                    -0.004526
      5 C                    -0.076621
      6 C                    -0.077117
      7 H                     0.077706
      8 H                     0.079206
      9 H                     0.077706
     10 H                     0.079206
     11 C                    -0.076385
     12 C                    -0.154774
     13 H                     0.076890
     14 H                     0.079316
     15 H                     0.076304
     16 C                    -0.076385
     17 C                    -0.154774
     18 H                     0.076890
     19 H                     0.079316
     20 H                     0.076304
  ----------------------------------------
  Sum of atomic charges =     0.000000

 -----------------------------------------------------------------
                    Cartesian Multipole Moments
 -----------------------------------------------------------------
    Charge (ESU x 10^10)
                 0.0000
    Dipole Moment (Debye)
         X       0.0000      Y       0.0000      Z       0.0000
       Tot       0.0000
    Quadrupole Moments (Debye-Ang)
        XX     -50.7110     XY       0.0680     YY     -50.2259
        XZ       0.0000     YZ       0.0000     ZZ     -58.6253
    Octopole Moments (Debye-Ang^2)
       XXX       0.0000    XXY       0.0000    XYY       0.0000
       YYY       0.0000    XXZ       0.0000    XYZ       0.0000
       YYZ       0.0000    XZZ       0.0000    YZZ       0.0000
       ZZZ       0.0000
    Hexadecapole Moments (Debye-Ang^3)
      XXXX   -1861.5101   XXXY       7.8194   XXYY    -367.8583
      XYYY       2.5084   YYYY    -329.6635   XXXZ       0.0000
      XXYZ       0.0000   XYYZ       0.0000   YYYZ       0.0000
      XXZZ    -367.5505   XYZZ       0.3943   YYZZ     -72.1519
      XZZZ       0.0000   YZZZ       0.0000   ZZZZ     -47.6114
 -----------------------------------------------------------------
Archival summary:
1\1\gold\OPT\ProcedureUnspecified\STO-3G\1010\eric\SunJul613:05:032014SunJul613:05:032014\0\\#,OPT,ProcedureUnspecified,STO-3G,\\0,1\C\C,1,1.42101\H,2,1.09755,1,119.703\C,2,1.40217,1,120.882,3,-180,0\H,4,1.09882,2,119.649,1,-180,0\C,4,1.42241,2,121.316,1,0,0\C,6,1.42101,4,117.802,2,0,0\H,7,1.09755,6,119.703,4,-180,0\C,7,1.40217,6,120.882,4,0,0\H,9,1.09882,7,119.649,6,-180,0\C,1,1.49754,2,122.984,3,0,0\H,11,1.10045,1,114.455,2,-180,0\C,11,1.34433,1,126.581,2,0,0\H,13,1.09609,11,122.676,1,0,0\H,13,1.09627,11,121.223,1,-180,0\C,6,1.49754,4,119.214,2,-180,0\H,16,1.10045,6,114.455,4,0,0\C,16,1.34433,6,126.581,4,-180,0\H,18,1.09609,16,122.676,6,0,0\H,18,1.09627,16,121.223,6,-180,0\\\@

 Total job time:  36.54s(wall), 36.46s(cpu) 
 Sun Jul  6 13:05:03 2014

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