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 ==============================================================
 PQS  Ab Initio Program Package running on be.chem.elte.hu
 Date= Sun Jun 23 12:21:23 2002 Time= Sun Jun 23 12:21:23 2002
 Executable : /progs/PQS/pqs.x
 ==============================================================

  This program is Copyright 2001 by Parallel Quantum Solutions.
  PQS manufactures high-performance, low-cost parallel supercomputers,
  complete with software, for ab initio molecular modeling

  Web: www.pqs-chem.com  Ph: (501) 521-5118  email: sales@pqs-chem.com

  This software is provided under written license and may be used,
  copied, transmitted or stored only in accord with that license.

  Cite this work as:  PQS version 2.4,  Parallel Quantum Solutions,
  2013 Green Acres Road,  Fayetteville,  Arkansas  72703

 =========================  PQS input  ========================
GEOM=HIN FILE=cpcpm.hin CHAR=1 SYMM=0.16 GEOP D2HS
BASIS FILE=tzp.bas
GUESS
OPTIM
SCF DFTP=O3LYP
FORCE
JUMP

 Empirical Formula: C7H9
Symmetry found at threshold  0.16000E+00 :  z 
Largest Abelian subgroup of the mol. point group is Cs 
 nuclear repulsion energy is    260.689352132 au

     Cartesian Coordinates in Standard Orientation

                       Coordinates (Angstroms)
     ATOM              X           Y           Z
    1  c           0.416322    1.435854    0.000000
    2  c           1.772980    1.499325   -0.736916
    3  c           1.772980    1.499325    0.736916
    4  c          -0.302736    0.250923    0.000000
    5  c          -0.972469   -0.800547    0.000000
    6  c          -1.686127   -1.909728    0.737291
    7  c          -1.686127   -1.909728   -0.737291
    8  h          -0.227117    2.341150    0.000000
    9  h           1.982567    2.416816   -1.303908
   10  h           2.117024    0.621084   -1.297412
   11  h           1.982567    2.416816    1.303908
   12  h           2.117024    0.621084    1.297412
   13  h          -2.583253   -1.630943    1.306428
   14  h          -2.583253   -1.630943   -1.306428
   15  h          -1.060192   -2.610244    1.305882
   16  h          -1.060192   -2.610244   -1.305882
   Point Group: Cs    Number of degrees of freedom:  23


 ---- MOLECULAR GEOMETRY (Angstroms/Degrees) ----

 ** Bond Lengths **
  c2-c1       1.545185
  c3-c1       1.545185
  c3-c2       1.473833
  c4-c1       1.386039
  c5-c4       1.246649
  c6-c5       1.511021
  c7-c5       1.511021
  c7-c6       1.474581
  h8-c1       1.110665
  h9-c2       1.098725
  h10-c2      1.097191
  h11-c3      1.098725
  h12-c3      1.097191
  h13-c6      1.098396
  h14-c7      1.098396
  h15-c6      1.098096
  h16-c7      1.098096

 ** Bond Angles **
  c3-c2-c1          61.5161
  c2-c1-c3          56.9678
  c1-c3-c2          61.5161
  c2-c1-c4         119.3804
  c3-c1-c4         119.3804
  c5-c4-c1         178.7559
  c6-c5-c4         150.7935
  c7-c5-c4         150.7935
  c7-c6-c5          60.7946
  c6-c5-c7          58.4108
  c5-c7-c6          60.7946
  c2-c1-h8         118.3700
  c3-c1-h8         118.3700
  c4-c1-h8         113.3458
  h9-c2-c1         116.6084
  c3-c2-h9         121.0673
  h10-c2-c1        119.0819
  c3-c2-h10        120.7202
  h9-c2-h10        110.1805
  h11-c3-c1        116.6084
  h11-c3-c2        121.0673
  h12-c3-c1        119.0819
  h12-c3-c2        120.7202
  h11-c3-h12       110.1805
  h13-c6-c5        116.8897
  c7-c6-h13        121.2084
  h14-c7-c5        116.8897
  h14-c7-c6        121.2084
  h15-c6-c5        116.8540
  c7-c6-h15        121.1846
  h13-c6-h15       111.0502
  h16-c7-c5        116.8540
  h16-c7-c6        121.1846
  h14-c7-h16       111.0502

 ** Dihedral Angles **
  c3-c2-c1-c4          -107.7877
  c3-c2-c1-h8           107.0383
  h9-c2-c1-c3          -112.6346
  h9-c2-c1-c4           139.5777
  h9-c2-c1-h8            -5.5963
  h10-c2-c1-c3          111.3010
  h10-c2-c1-c4            3.5133
  h10-c2-c1-h8         -141.6607
  c2-c3-c1-c4           107.7877
  c2-c3-c1-h8          -107.0383
  h11-c3-c1-c2          112.6346
  h11-c3-c1-c4         -139.5777
  h11-c3-c1-h8            5.5963
  h12-c3-c1-c2         -111.3010
  h12-c3-c1-c4           -3.5133
  h12-c3-c1-h8          141.6607
  c1-c3-c2-h9           105.5462
  c1-c3-c2-h10         -108.7138
  h11-c3-c2-c1         -105.5462
  h11-c3-c2-h9            0.0000
  h11-c3-c2-h10         145.7401
  h12-c3-c2-c1          108.7138
  h12-c3-c2-h9         -145.7401
  h12-c3-c2-h10           0.0000
  c5-c4-c1-c2          -146.8177
  c5-c4-c1-c3           146.8177
  c5-c4-c1-h8             0.0000
  c6-c5-c4-c1           -89.5302
  c7-c5-c4-c1            89.5302
  c7-c6-c5-c4           179.4618
  h13-c6-c5-c4           66.9976
  h13-c6-c5-c7         -112.4642
  h15-c6-c5-c4          -68.0882
  h15-c6-c5-c7          112.4500
  c6-c7-c5-c4          -179.4618
  h14-c7-c5-c4          -66.9976
  h14-c7-c5-c6          112.4642
  h16-c7-c5-c4           68.0882
  h16-c7-c5-c6         -112.4500
  c5-c7-c6-h13          105.4949
  c5-c7-c6-h15         -105.4605
  h14-c7-c6-c5         -105.4949
  h14-c7-c6-h13           0.0000
  h14-c7-c6-h15         149.0446
  h16-c7-c6-c5          105.4605
  h16-c7-c6-h13        -149.0446
  h16-c7-c6-h15           0.0000
   Largest Abelian subgroup of the molecular point group is Cs 
 Basis set augmented from file tzp.bas

   303 gaussians  173 shells  194 contr. gaussians  106 contr. shells
     178898070. integrals (less symmetry or neglect)

 Semiempirical Guess   Method: pm3  
                                                                                 
   orbital symmetries and energies
   occupied orbitals
   1   A'            ?            ?           A'           A'      
      0.00000      0.00000      0.00000      0.00000      0.00000
   6    ?            ?           A'           A'           A'      
      0.00000      0.00000     -1.64059     -1.55612     -1.22914
  11   A'           A"           A"           A'           A'      
     -1.02876     -1.00243     -0.98306     -0.85193     -0.83108
  16   A'           A'           A"           A'           A'      
     -0.80614     -0.78085     -0.69006     -0.68475     -0.66072
  21   A'           A"           A"           A"           A'      
     -0.64534     -0.63365     -0.62168     -0.59721     -0.58081

 Summary occupancy  A'    A"     ? 
                    15     6     4

** GENERATION OF INTERNAL COORDINATES **

 OPTIMIZATION WILL USE DELOCALIZED INTERNAL COORDINATES

 Optimize memory status:
 memory needed=   127717 high water=   295744 total available memory=  2000001
 DFT exchange-correlation potential=o3lyp 
 Lowest eigenvalue of the overlap matrix  0.275180E-03
 Integral thresholds are: Final=  0.1000E-09 Initial=  0.1000E-06
 SCF parameters:
 wave function type              =  rhf
 charge                          = 1.00
 number of electrons             =   50
 print level                     =    0
 threshold for linear dependency = 0.100E-04
 SCF threshold                   = 0.100E-04
 diis switch-on                  =   2.00000
 initial level shift             =   1.000
 minimum level shift             =   0.300
 Elapsed time before SCF (min)   =      0.03
 integral evaluation mode        =full-direct
                                                                   timing/min
SCFiter    etot           e2     Brillouin  Delta-dens  Errsq     cpu   elapsed
  1  -268.391266011   313.919570 0.374E+00  0.43065 0.629E+01    0.87    1.11 D
  2  -271.599001508   336.826093 0.569E-01  0.20231 0.137E+00    1.72    2.17 D
  3  -271.747138437   337.234595 0.177E-01  0.19472 0.139E-01    2.52    3.17 D
  4  -271.759308899   338.190703 0.145E-01  0.05034 0.428E-02    3.25    4.10 D
  5  -271.763552959   338.098553 0.408E-02  0.02950 0.348E-03    3.95    4.96 D
  6  -271.763970244   338.016376 0.111E-02  0.00859 0.464E-04    4.56    5.74 D
  7  -271.763987989   338.033889 0.288E-03  0.00272 0.309E-05    5.12    6.44 D
 Switching to Full Fock Evaluation  Integral Threshold:   0.1000E-09
  8  -271.764040305   338.041877 0.742E-03  0.52799 0.220E-04    6.58    8.38 D
  9  -271.764051077   338.044570 0.701E-04  0.00725 0.341E-06    7.81   10.18 D
 10  -271.764051734   338.044725 0.404E-04  0.00147 0.840E-07    8.97   11.62 D
 11  -271.764051866   338.045236 0.238E-04  0.00026 0.158E-07   10.05   12.95 D
 12  -271.764051922   338.045140 0.779E-05  0.00018 0.153E-08   11.11   14.27 D
 Switching to Full Fock Evaluation  Integral Threshold:   0.1000E-09
 13  -271.764051880   338.045214 0.809E-05  0.52719 0.838E-09   12.54   16.05 D

======================= SCF RESULTS =========================

   Total Energy =     -271.764051880 Eh
   nuclear ener.=      260.689352132
   one-el.ener. =     -870.498618064
   two-el.ener. =      338.045214052
   kinetic ener.=      270.291210231
   virial coeff.=           1.005449

   dipole  =   -0.297333 -0.183480  0.000000 au
   dipole/D=   -0.755751 -0.466365  0.000000
-------------------------------------------------------------
    Total Energy in different units :

    -1184.822836aJ     -713516.508kJ/mol     -170534.538kcal/mol
     -7395.07923eV    -85815809.29K -0.178812156E+17Hz 

======================= SCF RESULTS =========================

  Alpha spin
   orbital symmetries and energies
   occupied orbitals
   1   A'           A'           A'           A'           A"      
    -10.31581    -10.29076    -10.28800    -10.28081    -10.28054
   6   A'           A"           A'           A'           A'      
    -10.26142    -10.26115     -1.05435     -1.03741     -0.92384
  11   A'           A"           A"           A'           A'      
     -0.81667     -0.77833     -0.76222     -0.69267     -0.67680
  16   A'           A'           A'           A"           A"      
     -0.65535     -0.64587     -0.56599     -0.55213     -0.53214
  21   A'           A"           A'           A"           A'      
     -0.52442     -0.51710     -0.50956     -0.47994     -0.45198

   virtual orbitals
  26   A"           A'           A'           A'           A'      
     -0.29249     -0.19615     -0.12201     -0.11124     -0.09909

 Summary occupancy  A'    A" 
                    17     8
  islave: -1 IAtm: 1 ICntr: 1
  Filename: /scr/gmagyarf/cpcpm.grid.001 EXIST:  T
  islave: -1 IAtm: 2 ICntr: 2
  Filename: /scr/gmagyarf/cpcpm.grid.002 EXIST:  T
  islave: -1 IAtm: 3 ICntr: 4
  Filename: /scr/gmagyarf/cpcpm.grid.004 EXIST:  T
  islave: -1 IAtm: 4 ICntr: 5
  Filename: /scr/gmagyarf/cpcpm.grid.005 EXIST:  T
  islave: -1 IAtm: 5 ICntr: 6
  Filename: /scr/gmagyarf/cpcpm.grid.006 EXIST:  T
  islave: -1 IAtm: 6 ICntr: 8
  Filename: /scr/gmagyarf/cpcpm.grid.008 EXIST:  T
  islave: -1 IAtm: 7 ICntr: 9
  Filename: /scr/gmagyarf/cpcpm.grid.009 EXIST:  T
  islave: -1 IAtm: 8 ICntr: 10
  Filename: /scr/gmagyarf/cpcpm.grid.010 EXIST:  T
  islave: -1 IAtm: 9 ICntr: 13
  Filename: /scr/gmagyarf/cpcpm.grid.013 EXIST:  T
  islave: -1 IAtm: 10 ICntr: 15
  Filename: /scr/gmagyarf/cpcpm.grid.015 EXIST:  T

=============================================================
                    JOB INFORMATION                          

 Time for SCF and total time=     12.55     12.56 min

 Master timings in minutes:
 1-el=         0.02  2-el=        10.59  DFT=          1.88
 misc=         0.07  elapsed=     16.07

 Memory status:
 request number=   4 memory marks=  0 last used address=     2346
 high water=   848375 total available memory=  2000001

========================================================================
Program step = scf  Master CPU time =     12.55 Elapsed time =     16.06
========================================================================


=============================================================
                 The Analytical Forces Module 
  
Master CPU time for 1e part of gradient =    0.04 Elapsed =     0.06 min
Master CPU time for 2e part of gradient =    4.65 Elapsed =     5.94 min
Master CPU time for XC part of gradient =    2.23 Elapsed =     2.83 min

 Number of electrons over grid:     50.0000347
Atom  Name       force-x    force-y    force-z

  1     c     -0.0295991  0.0084936  0.0000000
  2     c      0.0204782 -0.0005985 -0.0046752
  3     c      0.0204782 -0.0005985  0.0046752
  4     c      0.0090726  0.0077112  0.0000000
  5     c     -0.0019096 -0.0032218  0.0000000
  6     c     -0.0066648 -0.0102749  0.0097427
  7     c     -0.0066648 -0.0102749 -0.0097427
  8     h      0.0125288 -0.0092706  0.0000000
  9     h     -0.0084268 -0.0030779  0.0093652
 10     h     -0.0067967  0.0024217  0.0093466
 11     h     -0.0084268 -0.0030779 -0.0093652
 12     h     -0.0067967  0.0024217 -0.0093466
 13     h      0.0048618  0.0039009 -0.0086209
 14     h      0.0048618  0.0039009  0.0086209
 15     h      0.0014981  0.0057687 -0.0085386
 16     h      0.0014981  0.0057687  0.0085386

 Maximum Cartesian force component=   0.0295991 bohr/a0 on atom    1

 Memory status:
 request number=   4 memory marks=  0 last used address=     2346
 high water=   848375 total available memory=  2000001

========================================================================
Program step = forc Master CPU time =      6.93 Elapsed time =      8.84
========================================================================



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

   Optimization Cycle:   1

                       Coordinates (Angstroms)
     ATOM              X           Y           Z
    1  c           0.416322    1.435854    0.000000
    2  c           1.772980    1.499325   -0.736916
    3  c           1.772980    1.499325    0.736916
    4  c          -0.302736    0.250923    0.000000
    5  c          -0.972469   -0.800547    0.000000
    6  c          -1.686127   -1.909728    0.737291
    7  c          -1.686127   -1.909728   -0.737291
    8  h          -0.227117    2.341150    0.000000
    9  h           1.982567    2.416816   -1.303908
   10  h           2.117024    0.621084   -1.297412
   11  h           1.982567    2.416816    1.303908
   12  h           2.117024    0.621084    1.297412
   13  h          -2.583253   -1.630943    1.306428
   14  h          -2.583253   -1.630943   -1.306428
   15  h          -1.060192   -2.610244    1.305882
   16  h          -1.060192   -2.610244   -1.305882
   Point Group: Cs    Number of degrees of freedom:  23


   Energy is   -271.764051880


 23 Hessian modes will be used to form the next step
  Hessian Eigenvalues:
     0.005217    0.026128    0.026765    0.030308    0.042354    0.080000
     0.088377    0.091516    0.096419    0.101910    0.109508    0.135925
     0.249514    0.293261    0.314359    0.325297    0.332050    0.338235
     0.338602    0.338936    0.339947    0.480135    0.844848

 Minimum Search - Taking Simple RFO Step
 Searching for Lambda that Minimizes Along All modes
 Value Taken    Lambda =  -0.00764131
 Step Taken.  Stepsize is  0.256348

                             Maximum     Tolerance    Cnvgd?
         Gradient           0.019033      0.000300      NO
         Displacement       0.125769      0.000300      NO
         Energy change     *********      0.000001      NO


 New Cartesian Coordinates Obtained by Inverse Iteration
  full backtransformation converged in  4 cycles

                       Coordinates (Angstroms)
     ATOM              X           Y           Z
    1  c           0.407944    1.438962    0.000000
    2  c           1.778138    1.487152   -0.727732
    3  c           1.778138    1.487152    0.727732
    4  c          -0.303370    0.257220    0.000000
    5  c          -0.970791   -0.799457    0.000000
    6  c          -1.681464   -1.912026    0.733440
    7  c          -1.681464   -1.912026   -0.733440
    8  h          -0.194687    2.343762    0.000000
    9  h           1.948532    2.405822   -1.279191
   10  h           2.089524    0.600708   -1.267840
   11  h           1.948532    2.405822    1.279191
   12  h           2.089524    0.600708    1.267840
   13  h          -2.569289   -1.609639    1.282917
   14  h          -2.569289   -1.609639   -1.282917
   15  h          -1.034990   -2.592261    1.282064
   16  h          -1.034990   -2.592261   -1.282064

 Displacement from previous Coordinates is:  0.232303

 Optimize memory status:
 memory needed=   127717 high water=   848375 total available memory=  2000001
 SCF Guess from Previous Calculation
                                                                                 
 DFT exchange-correlation potential=o3lyp 
 Lowest eigenvalue of the overlap matrix  0.275156E-03
 Integral thresholds are: Final=  0.1000E-09 Initial=  0.1000E-06
 SCF parameters:
 wave function type              =  rhf
 charge                          = 1.00
 number of electrons             =   50
 print level                     =    0
 threshold for linear dependency = 0.100E-04
 SCF threshold                   = 0.100E-04
 diis switch-on                  =   2.00000
 initial level shift             =   1.000
 minimum level shift             =   0.300
 Elapsed time before SCF (min)   =     24.93
 integral evaluation mode        =full-direct
                                                                   timing/min
SCFiter    etot           e2     Brillouin  Delta-dens  Errsq     cpu   elapsed
  1  -271.768118698   338.973520 0.371E-02  0.52676 0.822E-03    0.92   26.12 D
  2  -271.768789611   339.093045 0.122E-02  0.00445 0.983E-04    1.57   27.04 D
  3  -271.768976563   339.113249 0.487E-03  0.00305 0.143E-04    2.19   27.86 D
 Switching to Full Fock Evaluation  Integral Threshold:   0.1000E-09
  4  -271.769183910   339.129753 0.684E-03  0.52306 0.201E-04    3.63   29.71 D
  5  -271.769196876   339.132111 0.262E-03  0.00519 0.259E-05    4.90   31.46 D
  6  -271.769199129   339.135329 0.208E-03  0.00094 0.108E-05    6.08   32.94 D
  7  -271.769200424   339.134307 0.484E-04  0.00030 0.620E-07    7.21   34.35 D
  8  -271.769200599   339.134685 0.221E-04  0.00014 0.239E-07    8.30   35.71 D
  9  -271.769200659   339.134890 0.613E-05  0.00006 0.118E-08    9.36   37.12 D
 Switching to Full Fock Evaluation  Integral Threshold:   0.1000E-09
 10  -271.769200657   339.134773 0.388E-05  0.52235 0.444E-09   10.82   39.18 D

======================= SCF RESULTS =========================

   Total Energy =     -271.769200657 Eh
   nuclear ener.=      261.860112338
   one-el.ener. =     -872.764085724
   two-el.ener. =      339.134772729
   kinetic ener.=      270.506029640
   virial coeff.=           1.004670

   dipole  =   -0.251581 -0.145371  0.000000 au
   dipole/D=   -0.639461 -0.369500  0.000000
-------------------------------------------------------------
    Total Energy in different units :

    -1184.845284aJ     -713530.027kJ/mol     -170537.769kcal/mol
     -7395.21934eV    -85817435.13K -0.178815544E+17Hz 

======================= SCF RESULTS =========================

  Alpha spin
   orbital symmetries and energies
   occupied orbitals
   1   A'           A'           A'           A'           A"      
    -10.31249    -10.28761    -10.28627    -10.27733    -10.27704
   6   A'           A"           A'           A'           A'      
    -10.26019    -10.25988     -1.05613     -1.04106     -0.92346
  11   A'           A"           A"           A'           A'      
     -0.81811     -0.77932     -0.76549     -0.69605     -0.67852
  16   A'           A'           A'           A"           A"      
     -0.65761     -0.64975     -0.57507     -0.54887     -0.53783
  21   A'           A"           A'           A"           A'      
     -0.52654     -0.52529     -0.51519     -0.47453     -0.45230

   virtual orbitals
  26   A"           A'           A'           A'           A'      
     -0.28782     -0.19438     -0.12289     -0.10962     -0.09812

 Summary occupancy  A'    A" 
                    17     8
  islave: -1 IAtm: 1 ICntr: 1
  Filename: /scr/gmagyarf/cpcpm.grid.001 EXIST:  T
  islave: -1 IAtm: 2 ICntr: 2
  Filename: /scr/gmagyarf/cpcpm.grid.002 EXIST:  T
  islave: -1 IAtm: 3 ICntr: 4
  Filename: /scr/gmagyarf/cpcpm.grid.004 EXIST:  T
  islave: -1 IAtm: 4 ICntr: 5
  Filename: /scr/gmagyarf/cpcpm.grid.005 EXIST:  T
  islave: -1 IAtm: 5 ICntr: 6
  Filename: /scr/gmagyarf/cpcpm.grid.006 EXIST:  T
  islave: -1 IAtm: 6 ICntr: 8
  Filename: /scr/gmagyarf/cpcpm.grid.008 EXIST:  T
  islave: -1 IAtm: 7 ICntr: 9
  Filename: /scr/gmagyarf/cpcpm.grid.009 EXIST:  T
  islave: -1 IAtm: 8 ICntr: 10
  Filename: /scr/gmagyarf/cpcpm.grid.010 EXIST:  T
  islave: -1 IAtm: 9 ICntr: 13
  Filename: /scr/gmagyarf/cpcpm.grid.013 EXIST:  T
  islave: -1 IAtm: 10 ICntr: 15
  Filename: /scr/gmagyarf/cpcpm.grid.015 EXIST:  T

=============================================================
                    JOB INFORMATION                          

 Time for SCF and total time=     10.83     30.32 min

 Master timings in minutes:
 1-el=         0.02  2-el=         8.70  DFT=          2.05
 misc=         0.05  elapsed=     39.19

 Memory status:
 request number=   4 memory marks=  0 last used address=     2346
 high water=   848375 total available memory=  2000001

========================================================================
Program step = scf  Master CPU time =     10.83 Elapsed time =     14.29
========================================================================


=============================================================
                 The Analytical Forces Module 
  
Master CPU time for 1e part of gradient =    0.04 Elapsed =     0.06 min
Master CPU time for 2e part of gradient =    4.72 Elapsed =     6.15 min
Master CPU time for XC part of gradient =    2.24 Elapsed =     2.84 min

 Number of electrons over grid:     50.000039
Atom  Name       force-x    force-y    force-z

  1     c     -0.0172922 -0.0026965  0.0000000
  2     c      0.0110127 -0.0001488 -0.0033766
  3     c      0.0110127 -0.0001488  0.0033766
  4     c      0.0030392  0.0021859  0.0000000
  5     c      0.0018282  0.0023405  0.0000000
  6     c     -0.0026803 -0.0042726  0.0064227
  7     c     -0.0026803 -0.0042726 -0.0064227
  8     h      0.0029203  0.0007950  0.0000000
  9     h     -0.0031312  0.0016197  0.0026472
 10     h     -0.0023453 -0.0015378  0.0025379
 11     h     -0.0031312  0.0016197 -0.0026472
 12     h     -0.0023453 -0.0015378 -0.0025379
 13     h     -0.0001627  0.0022891 -0.0026964
 14     h     -0.0001627  0.0022891  0.0026964
 15     h      0.0020569  0.0007372 -0.0027176
 16     h      0.0020569  0.0007372  0.0027176

 Maximum Cartesian force component=   0.0172922 bohr/a0 on atom    1

 Memory status:
 request number=   4 memory marks=  0 last used address=     2346
 high water=   848375 total available memory=  2000001

========================================================================
Program step = forc Master CPU time =      7.02 Elapsed time =      9.06
========================================================================


 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           0.407944    1.438962    0.000000
    2  c           1.778138    1.487152   -0.727732
    3  c           1.778138    1.487152    0.727732
    4  c          -0.303370    0.257220    0.000000
    5  c          -0.970791   -0.799457    0.000000
    6  c          -1.681464   -1.912026    0.733440
    7  c          -1.681464   -1.912026   -0.733440
    8  h          -0.194687    2.343762    0.000000
    9  h           1.948532    2.405822   -1.279191
   10  h           2.089524    0.600708   -1.267840
   11  h           1.948532    2.405822    1.279191
   12  h           2.089524    0.600708    1.267840
   13  h          -2.569289   -1.609639    1.282917
   14  h          -2.569289   -1.609639   -1.282917
   15  h          -1.034990   -2.592261    1.282064
   16  h          -1.034990   -2.592261   -1.282064
   Point Group: Cs    Number of degrees of freedom:  23


   Energy is   -271.769200657

  gradient converged in  5 cycles
 Hessian Updated using BFGS Update

 23 Hessian modes will be used to form the next step
  Hessian Eigenvalues:
     0.005217    0.025203    0.026807    0.030278    0.042348    0.066137
     0.080112    0.090126    0.091575    0.099728    0.109151    0.135922
     0.235350    0.291732    0.315887    0.327918    0.332792    0.338403
     0.338796    0.339578    0.382216    0.477506    0.846649

 Minimum Search - Taking Simple RFO Step
 Searching for Lambda that Minimizes Along All modes
 Value Taken    Lambda =  -0.00223423
 Step Taken.  Stepsize is  0.197302

                             Maximum     Tolerance    Cnvgd?
         Gradient           0.006181      0.000300      NO
         Displacement       0.103560      0.000300      NO
         Energy change     -0.005149      0.000001      NO


 New Cartesian Coordinates Obtained by Inverse Iteration
  full backtransformation converged in  4 cycles

                       Coordinates (Angstroms)
     ATOM              X           Y           Z
    1  c           0.397236    1.441088    0.000000
    2  c           1.787481    1.478915   -0.723704
    3  c           1.787481    1.478915    0.723704
    4  c          -0.306443    0.262200    0.000000
    5  c          -0.969505   -0.797624    0.000000
    6  c          -1.678582   -1.915196    0.734076
    7  c          -1.678582   -1.915196   -0.734076
    8  h          -0.176629    2.358782    0.000000
    9  h           1.929866    2.406127   -1.263729
   10  h           2.070202    0.580917   -1.254427
   11  h           1.929866    2.406127    1.263729
   12  h           2.070202    0.580917    1.254427
   13  h          -2.566854   -1.596319    1.268213
   14  h          -2.566854   -1.596319   -1.268213
   15  h          -1.014442   -2.586668    1.267081
   16  h          -1.014442   -2.586668   -1.267081

 Displacement from previous Coordinates is:  0.150118

 Optimize memory status:
 memory needed=   127717 high water=   848375 total available memory=  2000001
 SCF Guess from Previous Calculation
                                                                                 
 DFT exchange-correlation potential=o3lyp 
 Lowest eigenvalue of the overlap matrix  0.277517E-03
 Integral thresholds are: Final=  0.1000E-09 Initial=  0.1000E-09
 SCF parameters:
 wave function type              =  rhf
 charge                          = 1.00
 number of electrons             =   50
 print level                     =    0
 threshold for linear dependency = 0.100E-04
 SCF threshold                   = 0.100E-04
 diis switch-on                  =   2.00000
 initial level shift             =   1.000
 minimum level shift             =   0.300
 Elapsed time before SCF (min)   =     48.27
 integral evaluation mode        =full-direct
                                                                   timing/min
SCFiter    etot           e2     Brillouin  Delta-dens  Errsq     cpu   elapsed
  1  -271.769934037   339.229191 0.226E-02  0.52120 0.391E-03    1.50   50.20 D
  2  -271.770309266   339.247490 0.967E-03  0.00299 0.612E-04    2.77   52.17 D
  3  -271.770464765   339.260572 0.332E-03  0.00243 0.504E-05    3.99   53.76 D
  4  -271.770482953   339.262279 0.159E-03  0.00092 0.104E-05    5.18   55.27 D
  5  -271.770485382   339.263013 0.692E-04  0.00032 0.177E-06    6.31   56.68 D
  6  -271.770486086   339.263201 0.364E-04  0.00025 0.287E-07    7.42   58.07 D
  7  -271.770486167   339.263179 0.189E-04  0.00008 0.779E-08    8.47   59.40 D
  8  -271.770486185   339.263186 0.609E-05  0.00003 0.580E-09    9.48   60.66 D
 Switching to Full Fock Evaluation  Integral Threshold:   0.1000E-09
  9  -271.770486182   339.263207 0.417E-05  0.51747 0.279E-09   10.94   62.48 D

======================= SCF RESULTS =========================

   Total Energy =     -271.770486182 Eh
   nuclear ener.=      261.984792264
   one-el.ener. =     -873.018485026
   two-el.ener. =      339.263206580
   kinetic ener.=      270.537004729
   virial coeff.=           1.004559

   dipole  =   -0.201126 -0.105038  0.000000 au
   dipole/D=   -0.511217 -0.266982  0.000000
-------------------------------------------------------------
    Total Energy in different units :

    -1184.850888aJ     -713533.402kJ/mol     -170538.576kcal/mol
     -7395.25432eV    -85817841.07K -0.178816390E+17Hz 

======================= SCF RESULTS =========================

  Alpha spin
   orbital symmetries and energies
   occupied orbitals
   1   A'           A'           A'           A'           A"      
    -10.30883    -10.28696    -10.28451    -10.27581    -10.27552
   6   A'           A"           A'           A'           A'      
    -10.26215    -10.26181     -1.05460     -1.04004     -0.92248
  11   A'           A"           A"           A'           A'      
     -0.81834     -0.77780     -0.76606     -0.69774     -0.67578
  16   A'           A'           A'           A"           A"      
     -0.65912     -0.64716     -0.58077     -0.54613     -0.54085
  21   A"           A'           A'           A"           A'      
     -0.53037     -0.52602     -0.51884     -0.46920     -0.45193

   virtual orbitals
  26   A"           A'           A'           A'           A'      
     -0.28402     -0.19318     -0.12410     -0.11002     -0.09799

 Summary occupancy  A'    A" 
                    17     8
  islave: -1 IAtm: 1 ICntr: 1
  Filename: /scr/gmagyarf/cpcpm.grid.001 EXIST:  T
  islave: -1 IAtm: 2 ICntr: 2
  Filename: /scr/gmagyarf/cpcpm.grid.002 EXIST:  T
  islave: -1 IAtm: 3 ICntr: 4
  Filename: /scr/gmagyarf/cpcpm.grid.004 EXIST:  T
  islave: -1 IAtm: 4 ICntr: 5
  Filename: /scr/gmagyarf/cpcpm.grid.005 EXIST:  T
  islave: -1 IAtm: 5 ICntr: 6
  Filename: /scr/gmagyarf/cpcpm.grid.006 EXIST:  T
  islave: -1 IAtm: 6 ICntr: 8
  Filename: /scr/gmagyarf/cpcpm.grid.008 EXIST:  T
  islave: -1 IAtm: 7 ICntr: 9
  Filename: /scr/gmagyarf/cpcpm.grid.009 EXIST:  T
  islave: -1 IAtm: 8 ICntr: 10
  Filename: /scr/gmagyarf/cpcpm.grid.010 EXIST:  T
  islave: -1 IAtm: 9 ICntr: 13
  Filename: /scr/gmagyarf/cpcpm.grid.013 EXIST:  T
  islave: -1 IAtm: 10 ICntr: 15
  Filename: /scr/gmagyarf/cpcpm.grid.015 EXIST:  T

=============================================================
                    JOB INFORMATION                          

 Time for SCF and total time=     10.95     48.29 min

 Master timings in minutes:
 1-el=         0.02  2-el=         8.36  DFT=          2.51
 misc=         0.05  elapsed=     62.49

 Memory status:
 request number=   4 memory marks=  0 last used address=     2346
 high water=   848375 total available memory=  2000001

========================================================================
Program step = scf  Master CPU time =     10.95 Elapsed time =     14.25
========================================================================


=============================================================
                 The Analytical Forces Module 
  
Master CPU time for 1e part of gradient =    0.04 Elapsed =     0.06 min
Master CPU time for 2e part of gradient =    4.71 Elapsed =     5.98 min
Master CPU time for XC part of gradient =    2.25 Elapsed =     2.82 min

 Number of electrons over grid:     50.0000225
Atom  Name       force-x    force-y    force-z

  1     c     -0.0063123 -0.0038037  0.0000000
  2     c      0.0032078  0.0002955 -0.0018701
  3     c      0.0032078  0.0002955  0.0018701
  4     c      0.0006471  0.0016287  0.0000000
  5     c      0.0007392  0.0003955  0.0000000
  6     c     -0.0001287 -0.0001621  0.0022541
  7     c     -0.0001287 -0.0001621 -0.0022541
  8     h     -0.0002176  0.0018087  0.0000000
  9     h     -0.0001904  0.0009959 -0.0001915
 10     h     -0.0001600 -0.0009448 -0.0003124
 11     h     -0.0001904  0.0009959  0.0001915
 12     h     -0.0001600 -0.0009448  0.0003124
 13     h     -0.0006673  0.0002913  0.0001344
 14     h     -0.0006673  0.0002913 -0.0001344
 15     h      0.0005116 -0.0004893  0.0001013
 16     h      0.0005116 -0.0004893 -0.0001013

 Maximum Cartesian force component=   0.0063123 bohr/a0 on atom    1

 Memory status:
 request number=   4 memory marks=  0 last used address=     2346
 high water=   848375 total available memory=  2000001

========================================================================
Program step = forc Master CPU time =      7.00 Elapsed time =      8.87
========================================================================


 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           0.397236    1.441088    0.000000
    2  c           1.787481    1.478915   -0.723704
    3  c           1.787481    1.478915    0.723704
    4  c          -0.306443    0.262200    0.000000
    5  c          -0.969505   -0.797624    0.000000
    6  c          -1.678582   -1.915196    0.734076
    7  c          -1.678582   -1.915196   -0.734076
    8  h          -0.176629    2.358782    0.000000
    9  h           1.929866    2.406127   -1.263729
   10  h           2.070202    0.580917   -1.254427
   11  h           1.929866    2.406127    1.263729
   12  h           2.070202    0.580917    1.254427
   13  h          -2.566854   -1.596319    1.268213
   14  h          -2.566854   -1.596319   -1.268213
   15  h          -1.014442   -2.586668    1.267081
   16  h          -1.014442   -2.586668   -1.267081
   Point Group: Cs    Number of degrees of freedom:  23


   Energy is   -271.770486182

  gradient converged in  5 cycles
 Hessian Updated using BFGS Update

 23 Hessian modes will be used to form the next step
  Hessian Eigenvalues:
     0.005216    0.024692    0.026832    0.030521    0.042337    0.060084
     0.080325    0.089798    0.091563    0.100012    0.109178    0.135962
     0.225867    0.292510    0.315344    0.328086    0.332332    0.338412
     0.338795    0.339576    0.392578    0.474663    0.846660

 Minimum Search - Taking Simple RFO Step
 Searching for Lambda that Minimizes Along All modes
 Value Taken    Lambda =  -0.00017971
 Step Taken.  Stepsize is  0.048099

                             Maximum     Tolerance    Cnvgd?
         Gradient           0.002510      0.000300      NO
         Displacement       0.024252      0.000300      NO
         Energy change     -0.001286      0.000001      NO


 New Cartesian Coordinates Obtained by Inverse Iteration
  full backtransformation converged in  3 cycles

                       Coordinates (Angstroms)
     ATOM              X           Y           Z
    1  c           0.393034    1.440641    0.000000
    2  c           1.792065    1.478445   -0.724116
    3  c           1.792065    1.478445    0.724116
    4  c          -0.307909    0.263229    0.000000
    5  c          -0.969290   -0.798014    0.000000
    6  c          -1.678659   -1.916318    0.735655
    7  c          -1.678659   -1.916318   -0.735655
    8  h          -0.174847    2.364101    0.000000
    9  h           1.928457    2.408590   -1.262421
   10  h           2.068083    0.577777   -1.255516
   11  h           1.928457    2.408590    1.262421
   12  h           2.068083    0.577777    1.255516
   13  h          -2.568410   -1.595082    1.267104
   14  h          -2.568410   -1.595082   -1.267104
   15  h          -1.012029   -2.588391    1.265894
   16  h          -1.012029   -2.588391   -1.265894

 Displacement from previous Coordinates is:  0.025661

 Optimize memory status:
 memory needed=   127717 high water=   848375 total available memory=  2000001
 SCF Guess from Previous Calculation
                                                                                 
 DFT exchange-correlation potential=o3lyp 
 Lowest eigenvalue of the overlap matrix  0.279023E-03
 Integral thresholds are: Final=  0.1000E-09 Initial=  0.1000E-09
 SCF parameters:
 wave function type              =  rhf
 charge                          = 1.00
 number of electrons             =   50
 print level                     =    0
 threshold for linear dependency = 0.100E-04
 SCF threshold                   = 0.100E-04
 diis switch-on                  =   2.00000
 initial level shift             =   1.000
 minimum level shift             =   0.300
 Elapsed time before SCF (min)   =     71.39
 integral evaluation mode        =full-direct
                                                                   timing/min
SCFiter    etot           e2     Brillouin  Delta-dens  Errsq     cpu   elapsed
  1  -271.770539181   339.046543 0.737E-03  0.51692 0.428E-04    1.50   73.24 D
  2  -271.770577966   339.027402 0.276E-03  0.00084 0.608E-05    2.67   74.75 D
  3  -271.770593407   339.031095 0.173E-03  0.00074 0.711E-06    3.85   76.29 D
  4  -271.770595630   339.026769 0.102E-03  0.00025 0.301E-06    4.98   77.79 D
  5  -271.770596160   339.028002 0.329E-04  0.00025 0.302E-07    6.06   79.60 D
  6  -271.770596265   339.028847 0.221E-04  0.00009 0.953E-08    7.12   80.92 D
  7  -271.770596289   339.028566 0.450E-05  0.00004 0.962E-09    8.13   82.18 D
 Switching to Full Fock Evaluation  Integral Threshold:   0.1000E-09
  8  -271.770596295   339.028517 0.439E-05  0.51607 0.417E-09    9.57   83.98 D

======================= SCF RESULTS =========================

   Total Energy =     -271.770596295 Eh
   nuclear ener.=      261.730280338
   one-el.ener. =     -872.529393569
   two-el.ener. =      339.028516936
   kinetic ener.=      270.505756138
   virial coeff.=           1.004676

   dipole  =   -0.179314 -0.087010  0.000000 au
   dipole/D=   -0.455776 -0.221159  0.000000
-------------------------------------------------------------
    Total Energy in different units :

    -1184.851368aJ     -713533.691kJ/mol     -170538.645kcal/mol
     -7395.25732eV    -85817875.84K -0.178816462E+17Hz 

======================= SCF RESULTS =========================

  Alpha spin
   orbital symmetries and energies
   occupied orbitals
   1   A'           A'           A'           A'           A"      
    -10.30776    -10.28737    -10.28408    -10.27548    -10.27520
   6   A'           A"           A'           A'           A'      
    -10.26366    -10.26333     -1.05311     -1.03833     -0.92195
  11   A'           A"           A"           A'           A'      
     -0.81837     -0.77693     -0.76607     -0.69734     -0.67453
  16   A'           A'           A'           A"           A"      
     -0.65852     -0.64587     -0.58191     -0.54556     -0.54092
  21   A"           A'           A'           A"           A'      
     -0.53133     -0.52525     -0.51921     -0.46783     -0.45154

   virtual orbitals
  26   A"           A'           A'           A'           A'      
     -0.28321     -0.19315     -0.12435     -0.11027     -0.09797

 Summary occupancy  A'    A" 
                    17     8
  islave: -1 IAtm: 1 ICntr: 1
  Filename: /scr/gmagyarf/cpcpm.grid.001 EXIST:  T
  islave: -1 IAtm: 2 ICntr: 2
  Filename: /scr/gmagyarf/cpcpm.grid.002 EXIST:  T
  islave: -1 IAtm: 3 ICntr: 4
  Filename: /scr/gmagyarf/cpcpm.grid.004 EXIST:  T
  islave: -1 IAtm: 4 ICntr: 5
  Filename: /scr/gmagyarf/cpcpm.grid.005 EXIST:  T
  islave: -1 IAtm: 5 ICntr: 6
  Filename: /scr/gmagyarf/cpcpm.grid.006 EXIST:  T
  islave: -1 IAtm: 6 ICntr: 8
  Filename: /scr/gmagyarf/cpcpm.grid.008 EXIST:  T
  islave: -1 IAtm: 7 ICntr: 9
  Filename: /scr/gmagyarf/cpcpm.grid.009 EXIST:  T
  islave: -1 IAtm: 8 ICntr: 10
  Filename: /scr/gmagyarf/cpcpm.grid.010 EXIST:  T
  islave: -1 IAtm: 9 ICntr: 13
  Filename: /scr/gmagyarf/cpcpm.grid.013 EXIST:  T
  islave: -1 IAtm: 10 ICntr: 15
  Filename: /scr/gmagyarf/cpcpm.grid.015 EXIST:  T

=============================================================
                    JOB INFORMATION                          

 Time for SCF and total time=      9.58     64.88 min

 Master timings in minutes:
 1-el=         0.02  2-el=         7.30  DFT=          2.21
 misc=         0.05  elapsed=     84.00

 Memory status:
 request number=   4 memory marks=  0 last used address=     2346
 high water=   848375 total available memory=  2000001

========================================================================
Program step = scf  Master CPU time =      9.58 Elapsed time =     12.64
========================================================================


=============================================================
                 The Analytical Forces Module 
  
Master CPU time for 1e part of gradient =    0.05 Elapsed =     0.06 min
Master CPU time for 2e part of gradient =    4.71 Elapsed =     5.90 min
Master CPU time for XC part of gradient =    2.25 Elapsed =     2.79 min

 Number of electrons over grid:     50.0000184
Atom  Name       force-x    force-y    force-z

  1     c     -0.0022810 -0.0013792  0.0000000
  2     c      0.0008815  0.0001755 -0.0001208
  3     c      0.0008815  0.0001755  0.0001208
  4     c      0.0000855  0.0010217  0.0000000
  5     c     -0.0000805 -0.0008484  0.0000000
  6     c      0.0003149  0.0006014  0.0003413
  7     c      0.0003149  0.0006014 -0.0003413
  8     h      0.0000339  0.0004231  0.0000000
  9     h      0.0001053  0.0001670 -0.0001889
 10     h      0.0000583 -0.0001642 -0.0002150
 11     h      0.0001053  0.0001670  0.0001889
 12     h      0.0000583 -0.0001642  0.0002150
 13     h     -0.0001555 -0.0001627  0.0002573
 14     h     -0.0001555 -0.0001627 -0.0002573
 15     h     -0.0000814 -0.0002244  0.0002318
 16     h     -0.0000814 -0.0002244 -0.0002318

 Maximum Cartesian force component=   0.0022810 bohr/a0 on atom    1

 Memory status:
 request number=   4 memory marks=  0 last used address=     2346
 high water=   848375 total available memory=  2000001

========================================================================
Program step = forc Master CPU time =      7.02 Elapsed time =      8.75
========================================================================


 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           0.393034    1.440641    0.000000
    2  c           1.792065    1.478445   -0.724116
    3  c           1.792065    1.478445    0.724116
    4  c          -0.307909    0.263229    0.000000
    5  c          -0.969290   -0.798014    0.000000
    6  c          -1.678659   -1.916318    0.735655
    7  c          -1.678659   -1.916318   -0.735655
    8  h          -0.174847    2.364101    0.000000
    9  h           1.928457    2.408590   -1.262421
   10  h           2.068083    0.577777   -1.255516
   11  h           1.928457    2.408590    1.262421
   12  h           2.068083    0.577777    1.255516
   13  h          -2.568410   -1.595082    1.267104
   14  h          -2.568410   -1.595082   -1.267104
   15  h          -1.012029   -2.588391    1.265894
   16  h          -1.012029   -2.588391   -1.265894
   Point Group: Cs    Number of degrees of freedom:  23


   Energy is   -271.770596295

  gradient converged in  5 cycles
 Hessian Updated using BFGS Update

 23 Hessian modes will be used to form the next step
  Hessian Eigenvalues:
     0.005190    0.024504    0.026833    0.030592    0.042292    0.060317
     0.080273    0.088485    0.091568    0.100405    0.109207    0.135720
     0.197442    0.289805    0.309361    0.328241    0.331666    0.338411
     0.338798    0.339574    0.366370    0.470794    0.847112

 Minimum Search - Taking Simple RFO Step
 Searching for Lambda that Minimizes Along All modes
 Value Taken    Lambda =  -0.00002638
 Step Taken.  Stepsize is  0.019339

                             Maximum     Tolerance    Cnvgd?
         Gradient           0.000763      0.000300      NO
         Displacement       0.009893      0.000300      NO
         Energy change     -0.000110      0.000001      NO


 New Cartesian Coordinates Obtained by Inverse Iteration
  full backtransformation converged in  3 cycles

                       Coordinates (Angstroms)
     ATOM              X           Y           Z
    1  c           0.390831    1.440226    0.000000
    2  c           1.793890    1.479090   -0.724095
    3  c           1.793890    1.479090    0.724095
    4  c          -0.308847    0.263453    0.000000
    5  c          -0.969157   -0.798844    0.000000
    6  c          -1.678762   -1.916298    0.736408
    7  c          -1.678762   -1.916298   -0.736408
    8  h          -0.174985    2.365568    0.000000
    9  h           1.929331    2.409802   -1.262433
   10  h           2.069086    0.578177   -1.256297
   11  h           1.929331    2.409802    1.262433
   12  h           2.069086    0.578177    1.256297
   13  h          -2.569190   -1.595821    1.267789
   14  h          -2.569190   -1.595821   -1.267789
   15  h          -1.013276   -2.590151    1.266423
   16  h          -1.013276   -2.590151   -1.266423

 Displacement from previous Coordinates is:  0.011743

 Optimize memory status:
 memory needed=   127717 high water=   848375 total available memory=  2000001
 SCF Guess from Previous Calculation
                                                                                 
 DFT exchange-correlation potential=o3lyp 
 Lowest eigenvalue of the overlap matrix  0.279818E-03
 Integral thresholds are: Final=  0.1000E-09 Initial=  0.1000E-09
 SCF parameters:
 wave function type              =  rhf
 charge                          = 1.00
 number of electrons             =   50
 print level                     =    0
 threshold for linear dependency = 0.100E-04
 SCF threshold                   = 0.100E-04
 diis switch-on                  =   2.00000
 initial level shift             =   1.000
 minimum level shift             =   0.300
 Elapsed time before SCF (min)   =     92.77
 integral evaluation mode        =full-direct
                                                                   timing/min
SCFiter    etot           e2     Brillouin  Delta-dens  Errsq     cpu   elapsed
  1  -271.770601358   338.925860 0.323E-03  0.51584 0.820E-05    1.49   94.61 D
  2  -271.770608874   338.917447 0.141E-03  0.00034 0.120E-05    2.63   96.02 D
  3  -271.770612125   338.918562 0.752E-04  0.00028 0.145E-06    3.76   97.43 D
  4  -271.770612624   338.916638 0.410E-04  0.00011 0.508E-07    4.84   98.78 D
  5  -271.770612724   338.917279 0.169E-04  0.00010 0.627E-08    5.88  100.08 D
  6  -271.770612742   338.917560 0.127E-04  0.00005 0.215E-08    6.89  101.34 D
  7  -271.770612747   338.917428 0.355E-05  0.00002 0.235E-09    7.85  102.53 D
 Switching to Full Fock Evaluation  Integral Threshold:   0.1000E-09
  8  -271.770612790   338.917409 0.315E-05  0.51568 0.133E-09    9.29  104.33 D

======================= SCF RESULTS =========================

   Total Energy =     -271.770612790 Eh
   nuclear ener.=      261.611538689
   one-el.ener. =     -872.299560373
   two-el.ener. =      338.917408894
   kinetic ener.=      270.492862802
   virial coeff.=           1.004724

   dipole  =   -0.166956 -0.076527  0.000000 au
   dipole/D=   -0.424365 -0.194515  0.000000
-------------------------------------------------------------
    Total Energy in different units :

    -1184.851440aJ     -713533.734kJ/mol     -170538.655kcal/mol
     -7395.25777eV    -85817881.05K -0.178816473E+17Hz 

======================= SCF RESULTS =========================

  Alpha spin
   orbital symmetries and energies
   occupied orbitals
   1   A'           A'           A'           A'           A"      
    -10.30749    -10.28770    -10.28394    -10.27516    -10.27489
   6   A'           A"           A'           A'           A'      
    -10.26436    -10.26403     -1.05253     -1.03763     -0.92179
  11   A'           A"           A"           A'           A'      
     -0.81854     -0.77654     -0.76613     -0.69717     -0.67424
  16   A'           A'           A'           A"           A"      
     -0.65794     -0.64560     -0.58241     -0.54551     -0.54054
  21   A"           A'           A'           A"           A'      
     -0.53153     -0.52494     -0.51918     -0.46755     -0.45137

   virtual orbitals
  26   A"           A'           A'           A'           A'      
     -0.28306     -0.19332     -0.12435     -0.11031     -0.09793

 Summary occupancy  A'    A" 
                    17     8
  islave: -1 IAtm: 1 ICntr: 1
  Filename: /scr/gmagyarf/cpcpm.grid.001 EXIST:  T
  islave: -1 IAtm: 2 ICntr: 2
  Filename: /scr/gmagyarf/cpcpm.grid.002 EXIST:  T
  islave: -1 IAtm: 3 ICntr: 4
  Filename: /scr/gmagyarf/cpcpm.grid.004 EXIST:  T
  islave: -1 IAtm: 4 ICntr: 5
  Filename: /scr/gmagyarf/cpcpm.grid.005 EXIST:  T
  islave: -1 IAtm: 5 ICntr: 6
  Filename: /scr/gmagyarf/cpcpm.grid.006 EXIST:  T
  islave: -1 IAtm: 6 ICntr: 8
  Filename: /scr/gmagyarf/cpcpm.grid.008 EXIST:  T
  islave: -1 IAtm: 7 ICntr: 9
  Filename: /scr/gmagyarf/cpcpm.grid.009 EXIST:  T
  islave: -1 IAtm: 8 ICntr: 10
  Filename: /scr/gmagyarf/cpcpm.grid.010 EXIST:  T
  islave: -1 IAtm: 9 ICntr: 13
  Filename: /scr/gmagyarf/cpcpm.grid.013 EXIST:  T
  islave: -1 IAtm: 10 ICntr: 15
  Filename: /scr/gmagyarf/cpcpm.grid.015 EXIST:  T

=============================================================
                    JOB INFORMATION                          

 Time for SCF and total time=      9.30     81.20 min

 Master timings in minutes:
 1-el=         0.02  2-el=         7.03  DFT=          2.21
 misc=         0.04  elapsed=    104.35

 Memory status:
 request number=   4 memory marks=  0 last used address=     2346
 high water=   848375 total available memory=  2000001

========================================================================
Program step = scf  Master CPU time =      9.31 Elapsed time =     11.60
========================================================================


=============================================================
                 The Analytical Forces Module 
  
Master CPU time for 1e part of gradient =    0.05 Elapsed =     0.06 min
Master CPU time for 2e part of gradient =    4.69 Elapsed =     5.88 min
Master CPU time for XC part of gradient =    2.23 Elapsed =     2.78 min

 Number of electrons over grid:     50.000018
Atom  Name       force-x    force-y    force-z

  1     c     -0.0004420 -0.0003154  0.0000000
  2     c      0.0001665  0.0000475  0.0003028
  3     c      0.0001665  0.0000475 -0.0003028
  4     c     -0.0000900  0.0005824  0.0000000
  5     c     -0.0002229 -0.0009528  0.0000000
  6     c      0.0002431  0.0004821 -0.0002216
  7     c      0.0002431  0.0004821  0.0002216
  8     h      0.0000974  0.0000078  0.0000000
  9     h      0.0000117 -0.0000544 -0.0000713
 10     h      0.0000019  0.0000403 -0.0000612
 11     h      0.0000117 -0.0000544  0.0000713
 12     h      0.0000019  0.0000403  0.0000612
 13     h      0.0000342 -0.0001329  0.0001299
 14     h      0.0000342 -0.0001329 -0.0001299
 15     h     -0.0001267 -0.0000425  0.0001064
 16     h     -0.0001267 -0.0000425 -0.0001064

 Maximum Cartesian force component=   0.0009528 bohr/a0 on atom    5

 Memory status:
 request number=   4 memory marks=  0 last used address=     2346
 high water=   848375 total available memory=  2000001

========================================================================
Program step = forc Master CPU time =      6.98 Elapsed time =      8.72
========================================================================


 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           0.390831    1.440226    0.000000
    2  c           1.793890    1.479090   -0.724095
    3  c           1.793890    1.479090    0.724095
    4  c          -0.308847    0.263453    0.000000
    5  c          -0.969157   -0.798844    0.000000
    6  c          -1.678762   -1.916298    0.736408
    7  c          -1.678762   -1.916298   -0.736408
    8  h          -0.174985    2.365568    0.000000
    9  h           1.929331    2.409802   -1.262433
   10  h           2.069086    0.578177   -1.256297
   11  h           1.929331    2.409802    1.262433
   12  h           2.069086    0.578177    1.256297
   13  h          -2.569190   -1.595821    1.267789
   14  h          -2.569190   -1.595821   -1.267789
   15  h          -1.013276   -2.590151    1.266423
   16  h          -1.013276   -2.590151   -1.266423
   Point Group: Cs    Number of degrees of freedom:  23


   Energy is   -271.770612790

  gradient converged in  4 cycles
 Hessian Updated using BFGS Update

 23 Hessian modes will be used to form the next step
  Hessian Eigenvalues:
     0.005056    0.023314    0.026839    0.029795    0.042129    0.062842
     0.075818    0.082681    0.091620    0.096463    0.108918    0.133381
     0.184466    0.275811    0.315788    0.328274    0.334569    0.338415
     0.338795    0.339581    0.394758    0.467974    0.845182

 Minimum Search - Taking Simple RFO Step
 Searching for Lambda that Minimizes Along All modes
 Value Taken    Lambda =  -0.00000508
 Step Taken.  Stepsize is  0.012362

                             Maximum     Tolerance    Cnvgd?
         Gradient           0.000514      0.000300      NO
         Displacement       0.008368      0.000300      NO
         Energy change     -0.000016      0.000001      NO


 New Cartesian Coordinates Obtained by Inverse Iteration
  full backtransformation converged in  3 cycles

                       Coordinates (Angstroms)
     ATOM              X           Y           Z
    1  c           0.390001    1.440036    0.000000
    2  c           1.794422    1.479263   -0.723892
    3  c           1.794422    1.479263    0.723892
    4  c          -0.309157    0.263544    0.000000
    5  c          -0.968706   -0.799524    0.000000
    6  c          -1.678441   -1.915819    0.736615
    7  c          -1.678441   -1.915819   -0.736615
    8  h          -0.174839    2.366025    0.000000
    9  h           1.929216    2.409752   -1.262908
   10  h           2.069195    0.578479   -1.256692
   11  h           1.929216    2.409752    1.262908
   12  h           2.069195    0.578479    1.256692
   13  h          -2.568833   -1.595907    1.268513
   14  h          -2.568833   -1.595907   -1.268513
   15  h          -1.014209   -2.590808    1.266890
   16  h          -1.014209   -2.590808   -1.266890

 Displacement from previous Coordinates is:  0.005523

 Optimize memory status:
 memory needed=   127717 high water=   848375 total available memory=  2000001
 SCF Guess from Previous Calculation
                                                                                 
 DFT exchange-correlation potential=o3lyp 
 Lowest eigenvalue of the overlap matrix  0.280028E-03
 Integral thresholds are: Final=  0.1000E-09 Initial=  0.1000E-09
 SCF parameters:
 wave function type              =  rhf
 charge                          = 1.00
 number of electrons             =   50
 print level                     =    0
 threshold for linear dependency = 0.100E-04
 SCF threshold                   = 0.100E-04
 diis switch-on                  =   2.00000
 initial level shift             =   1.000
 minimum level shift             =   0.300
 Elapsed time before SCF (min)   =    113.09
 integral evaluation mode        =full-direct
                                                                   timing/min
SCFiter    etot           e2     Brillouin  Delta-dens  Errsq     cpu   elapsed
  1  -271.770613377   338.907143 0.186E-03  0.51562 0.180E-05    1.51  114.93 D
  2  -271.770615114   338.905988 0.918E-04  0.00016 0.293E-06    2.61  116.30 D
  3  -271.770615946   338.906007 0.296E-04  0.00012 0.309E-07    3.71  117.67 D
  4  -271.770616063   338.905690 0.204E-04  0.00006 0.835E-08    4.75  118.99 D
  5  -271.770616072   338.905826 0.131E-04  0.00003 0.195E-08    5.74  120.24 D
  6  -271.770616072   338.905877 0.448E-05  0.00002 0.304E-09    6.74  121.55 D
 Switching to Full Fock Evaluation  Integral Threshold:   0.1000E-09
  7  -271.770616119   338.905804 0.409E-05  0.51559 0.212E-09    8.19  123.41 D

======================= SCF RESULTS =========================

   Total Energy =     -271.770616119 Eh
   nuclear ener.=      261.599363889
   one-el.ener. =     -872.275783949
   two-el.ener. =      338.905803940
   kinetic ener.=      270.491472036
   virial coeff.=           1.004729

   dipole  =   -0.160954 -0.070733  0.000000 au
   dipole/D=   -0.409108 -0.179787  0.000000
-------------------------------------------------------------
    Total Energy in different units :

    -1184.851455aJ     -713533.743kJ/mol     -170538.657kcal/mol
     -7395.25786eV    -85817882.10K -0.178816475E+17Hz 

======================= SCF RESULTS =========================

  Alpha spin
   orbital symmetries and energies
   occupied orbitals
   1   A'           A'           A'           A'           A"      
    -10.30744    -10.28785    -10.28389    -10.27492    -10.27464
   6   A'           A"           A'           A'           A'      
    -10.26463    -10.26430     -1.05247     -1.03755     -0.92176
  11   A'           A"           A"           A'           A'      
     -0.81864     -0.77643     -0.76626     -0.69721     -0.67426
  16   A'           A'           A'           A"           A"      
     -0.65766     -0.64563     -0.58262     -0.54556     -0.54025
  21   A"           A'           A'           A"           A'      
     -0.53160     -0.52492     -0.51918     -0.46755     -0.45131

   virtual orbitals
  26   A"           A'           A'           A'           A'      
     -0.28302     -0.19345     -0.12433     -0.11034     -0.09788

 Summary occupancy  A'    A" 
                    17     8
  islave: -1 IAtm: 1 ICntr: 1
  Filename: /scr/gmagyarf/cpcpm.grid.001 EXIST:  T
  islave: -1 IAtm: 2 ICntr: 2
  Filename: /scr/gmagyarf/cpcpm.grid.002 EXIST:  T
  islave: -1 IAtm: 3 ICntr: 4
  Filename: /scr/gmagyarf/cpcpm.grid.004 EXIST:  T
  islave: -1 IAtm: 4 ICntr: 5
  Filename: /scr/gmagyarf/cpcpm.grid.005 EXIST:  T
  islave: -1 IAtm: 5 ICntr: 6
  Filename: /scr/gmagyarf/cpcpm.grid.006 EXIST:  T
  islave: -1 IAtm: 6 ICntr: 8
  Filename: /scr/gmagyarf/cpcpm.grid.008 EXIST:  T
  islave: -1 IAtm: 7 ICntr: 9
  Filename: /scr/gmagyarf/cpcpm.grid.009 EXIST:  T
  islave: -1 IAtm: 8 ICntr: 10
  Filename: /scr/gmagyarf/cpcpm.grid.010 EXIST:  T
  islave: -1 IAtm: 9 ICntr: 13
  Filename: /scr/gmagyarf/cpcpm.grid.013 EXIST:  T
  islave: -1 IAtm: 10 ICntr: 15
  Filename: /scr/gmagyarf/cpcpm.grid.015 EXIST:  T

=============================================================
                    JOB INFORMATION                          

 Time for SCF and total time=      8.20     96.39 min

 Master timings in minutes:
 1-el=         0.02  2-el=         6.19  DFT=          1.95
 misc=         0.04  elapsed=    123.43

 Memory status:
 request number=   4 memory marks=  0 last used address=     2346
 high water=   848375 total available memory=  2000001

========================================================================
Program step = scf  Master CPU time =      8.20 Elapsed time =     10.36
========================================================================


=============================================================
                 The Analytical Forces Module 
  
Master CPU time for 1e part of gradient =    0.04 Elapsed =     0.06 min
Master CPU time for 2e part of gradient =    4.72 Elapsed =     5.91 min
Master CPU time for XC part of gradient =    2.25 Elapsed =     2.98 min

 Number of electrons over grid:     50.0000178
Atom  Name       force-x    force-y    force-z

  1     c      0.0001273 -0.0000014  0.0000000
  2     c     -0.0000336 -0.0000090  0.0001810
  3     c     -0.0000336 -0.0000090 -0.0001810
  4     c     -0.0002074  0.0003017  0.0000000
  5     c     -0.0000345 -0.0005460  0.0000000
  6     c      0.0000928  0.0002205 -0.0001791
  7     c      0.0000928  0.0002205  0.0001791
  8     h      0.0000568 -0.0000624  0.0000000
  9     h     -0.0000098 -0.0000453  0.0000063
 10     h     -0.0000025  0.0000401  0.0000172
 11     h     -0.0000098 -0.0000453 -0.0000063
 12     h     -0.0000025  0.0000401 -0.0000172
 13     h      0.0000404 -0.0000520  0.0000363
 14     h      0.0000404 -0.0000520 -0.0000363
 15     h     -0.0000566  0.0000010  0.0000166
 16     h     -0.0000566  0.0000010 -0.0000166

 Maximum Cartesian force component=   0.0005460 bohr/a0 on atom    5

 Memory status:
 request number=   4 memory marks=  0 last used address=     2346
 high water=   848375 total available memory=  2000001

========================================================================
Program step = forc Master CPU time =      7.02 Elapsed time =      8.96
========================================================================


 Cartesian Hessian Update
 Hessian Updated using BFGS Update


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

   Optimization Cycle:   6

                       Coordinates (Angstroms)
     ATOM              X           Y           Z
    1  c           0.390001    1.440036    0.000000
    2  c           1.794422    1.479263   -0.723892
    3  c           1.794422    1.479263    0.723892
    4  c          -0.309157    0.263544    0.000000
    5  c          -0.968706   -0.799524    0.000000
    6  c          -1.678441   -1.915819    0.736615
    7  c          -1.678441   -1.915819   -0.736615
    8  h          -0.174839    2.366025    0.000000
    9  h           1.929216    2.409752   -1.262908
   10  h           2.069195    0.578479   -1.256692
   11  h           1.929216    2.409752    1.262908
   12  h           2.069195    0.578479    1.256692
   13  h          -2.568833   -1.595907    1.268513
   14  h          -2.568833   -1.595907   -1.268513
   15  h          -1.014209   -2.590808    1.266890
   16  h          -1.014209   -2.590808   -1.266890
   Point Group: Cs    Number of degrees of freedom:  23


   Energy is   -271.770616119

  gradient converged in  4 cycles
 Hessian Updated using BFGS Update

 23 Hessian modes will be used to form the next step
  Hessian Eigenvalues:
     0.004689    0.022992    0.026726    0.028971    0.041522    0.063186
     0.067093    0.081220    0.091774    0.094431    0.108539    0.129876
     0.194784    0.262825    0.315128    0.328270    0.332780    0.338415
     0.338792    0.339584    0.391962    0.466399    0.838181

 Minimum Search - Taking Simple RFO Step
 Searching for Lambda that Minimizes Along All modes
 Value Taken    Lambda =  -0.00000129
 Step Taken.  Stepsize is  0.007960

                             Maximum     Tolerance    Cnvgd?
         Gradient           0.000248      0.000300     YES
         Displacement       0.006654      0.000300      NO
         Energy change     -0.000003      0.000001      NO


 New Cartesian Coordinates Obtained by Inverse Iteration
  full backtransformation converged in  3 cycles

                       Coordinates (Angstroms)
     ATOM              X           Y           Z
    1  c           0.389651    1.440069    0.000000
    2  c           1.794375    1.479222   -0.723710
    3  c           1.794375    1.479222    0.723710
    4  c          -0.309365    0.263691    0.000000
    5  c          -0.968255   -0.799956    0.000000
    6  c          -1.678125   -1.915432    0.736621
    7  c          -1.678125   -1.915432   -0.736621
    8  h          -0.174729    2.366235    0.000000
    9  h           1.929024    2.409523   -1.263030
   10  h           2.069095    0.578500   -1.256587
   11  h           1.929024    2.409523    1.263030
   12  h           2.069095    0.578500    1.256587
   13  h          -2.568351   -1.595729    1.268891
   14  h          -2.568351   -1.595729   -1.268891
   15  h          -1.014668   -2.591104    1.266987
   16  h          -1.014668   -2.591104   -1.266987

 Displacement from previous Coordinates is:  0.003211

 Optimize memory status:
 memory needed=   127717 high water=   848375 total available memory=  2000001
 SCF Guess from Previous Calculation
                                                                                 
 DFT exchange-correlation potential=o3lyp 
 Lowest eigenvalue of the overlap matrix  0.279997E-03
 Integral thresholds are: Final=  0.1000E-09 Initial=  0.1000E-09
 SCF parameters:
 wave function type              =  rhf
 charge                          = 1.00
 number of electrons             =   50
 print level                     =    0
 threshold for linear dependency = 0.100E-04
 SCF threshold                   = 0.100E-04
 diis switch-on                  =   2.00000
 initial level shift             =   1.000
 minimum level shift             =   0.300
 Elapsed time before SCF (min)   =    132.41
 integral evaluation mode        =full-direct
                                                                   timing/min
SCFiter    etot           e2     Brillouin  Delta-dens  Errsq     cpu   elapsed
  1  -271.770616143   338.921231 0.138E-03  0.51559 0.553E-06    1.48  134.26 D
  2  -271.770616659   338.922146 0.681E-04  0.00014 0.862E-07    2.55  135.63 D
  3  -271.770616879   338.921832 0.235E-04  0.00009 0.110E-07    3.61  136.95 D
  4  -271.770616900   338.922154 0.208E-04  0.00003 0.523E-08    4.62  138.22 D
  5  -271.770616899   338.922059 0.639E-05  0.00002 0.437E-09    5.58  139.41 D
 Switching to Full Fock Evaluation  Integral Threshold:   0.1000E-09
  6  -271.770616935   338.922013 0.465E-05  0.51558 0.276E-09    7.03  141.23 D

======================= SCF RESULTS =========================

   Total Energy =     -271.770616935 Eh
   nuclear ener.=      261.616697587
   one-el.ener. =     -872.309327629
   two-el.ener. =      338.922013107
   kinetic ener.=      270.493214578
   virial coeff.=           1.004722

   dipole  =   -0.158492 -0.068094  0.000000 au
   dipole/D=   -0.402850 -0.173080  0.000000
-------------------------------------------------------------
    Total Energy in different units :

    -1184.851458aJ     -713533.745kJ/mol     -170538.658kcal/mol
     -7395.25788eV    -85817882.36K -0.178816476E+17Hz 

======================= SCF RESULTS =========================

  Alpha spin
   orbital symmetries and energies
   occupied orbitals
   1   A'           A'           A'           A'           A"      
    -10.30748    -10.28791    -10.28386    -10.27476    -10.27449
   6   A'           A"           A'           A'           A'      
    -10.26471    -10.26438     -1.05254     -1.03763     -0.92177
  11   A'           A"           A"           A'           A'      
     -0.81870     -0.77640     -0.76633     -0.69729     -0.67432
  16   A'           A'           A'           A"           A"      
     -0.65757     -0.64570     -0.58272     -0.54561     -0.54009
  21   A"           A'           A'           A"           A'      
     -0.53163     -0.52495     -0.51917     -0.46761     -0.45130

   virtual orbitals
  26   A"           A'           A'           A'           A'      
     -0.28303     -0.19353     -0.12433     -0.11036     -0.09786

 Summary occupancy  A'    A" 
                    17     8
  islave: -1 IAtm: 1 ICntr: 1
  Filename: /scr/gmagyarf/cpcpm.grid.001 EXIST:  T
  islave: -1 IAtm: 2 ICntr: 2
  Filename: /scr/gmagyarf/cpcpm.grid.002 EXIST:  T
  islave: -1 IAtm: 3 ICntr: 4
  Filename: /scr/gmagyarf/cpcpm.grid.004 EXIST:  T
  islave: -1 IAtm: 4 ICntr: 5
  Filename: /scr/gmagyarf/cpcpm.grid.005 EXIST:  T
  islave: -1 IAtm: 5 ICntr: 6
  Filename: /scr/gmagyarf/cpcpm.grid.006 EXIST:  T
  islave: -1 IAtm: 6 ICntr: 8
  Filename: /scr/gmagyarf/cpcpm.grid.008 EXIST:  T
  islave: -1 IAtm: 7 ICntr: 9
  Filename: /scr/gmagyarf/cpcpm.grid.009 EXIST:  T
  islave: -1 IAtm: 8 ICntr: 10
  Filename: /scr/gmagyarf/cpcpm.grid.010 EXIST:  T
  islave: -1 IAtm: 9 ICntr: 13
  Filename: /scr/gmagyarf/cpcpm.grid.013 EXIST:  T
  islave: -1 IAtm: 10 ICntr: 15
  Filename: /scr/gmagyarf/cpcpm.grid.015 EXIST:  T

=============================================================
                    JOB INFORMATION                          

 Time for SCF and total time=      7.04    110.45 min

 Master timings in minutes:
 1-el=         0.02  2-el=         5.33  DFT=          1.66
 misc=         0.04  elapsed=    141.24

 Memory status:
 request number=   4 memory marks=  0 last used address=     2346
 high water=   848375 total available memory=  2000001

========================================================================
Program step = scf  Master CPU time =      7.04 Elapsed time =      8.86
========================================================================


=============================================================
                 The Analytical Forces Module 
  
Master CPU time for 1e part of gradient =    0.05 Elapsed =     0.06 min
Master CPU time for 2e part of gradient =    4.70 Elapsed =     5.91 min
Master CPU time for XC part of gradient =    2.23 Elapsed =     2.92 min

 Number of electrons over grid:     50.0000176
Atom  Name       force-x    force-y    force-z

  1     c      0.0002395  0.0000151  0.0000000
  2     c     -0.0000442 -0.0000149 -0.0000021
  3     c     -0.0000442 -0.0000149  0.0000021
  4     c     -0.0002679  0.0001452  0.0000000
  5     c      0.0001431 -0.0001767  0.0000000
  6     c     -0.0000116  0.0000322 -0.0000330
  7     c     -0.0000116  0.0000322  0.0000330
  8     h      0.0000057 -0.0000269  0.0000000
  9     h     -0.0000103 -0.0000093  0.0000153
 10     h     -0.0000062  0.0000091  0.0000168
 11     h     -0.0000103 -0.0000093 -0.0000153
 12     h     -0.0000062  0.0000091 -0.0000168
 13     h      0.0000157 -0.0000008 -0.0000020
 14     h      0.0000157 -0.0000008  0.0000020
 15     h     -0.0000016  0.0000063 -0.0000154
 16     h     -0.0000016  0.0000063  0.0000154

 Maximum Cartesian force component=   0.0002679 bohr/a0 on atom    4

 Memory status:
 request number=   4 memory marks=  0 last used address=     2346
 high water=   848375 total available memory=  2000001

========================================================================
Program step = forc Master CPU time =      6.99 Elapsed time =      8.89
========================================================================


 Cartesian Hessian Update
 Hessian Updated using BFGS Update


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

   Optimization Cycle:   7

                       Coordinates (Angstroms)
     ATOM              X           Y           Z
    1  c           0.389651    1.440069    0.000000
    2  c           1.794375    1.479222   -0.723710
    3  c           1.794375    1.479222    0.723710
    4  c          -0.309365    0.263691    0.000000
    5  c          -0.968255   -0.799956    0.000000
    6  c          -1.678125   -1.915432    0.736621
    7  c          -1.678125   -1.915432   -0.736621
    8  h          -0.174729    2.366235    0.000000
    9  h           1.929024    2.409523   -1.263030
   10  h           2.069095    0.578500   -1.256587
   11  h           1.929024    2.409523    1.263030
   12  h           2.069095    0.578500    1.256587
   13  h          -2.568351   -1.595729    1.268891
   14  h          -2.568351   -1.595729   -1.268891
   15  h          -1.014668   -2.591104    1.266987
   16  h          -1.014668   -2.591104   -1.266987
   Point Group: Cs    Number of degrees of freedom:  23


   Energy is   -271.770616935

  gradient converged in  4 cycles
 Hessian Updated using BFGS Update

 23 Hessian modes will be used to form the next step
  Hessian Eigenvalues:
     0.004126    0.023150    0.026743    0.028949    0.039923    0.062422
     0.065372    0.080601    0.090812    0.094925    0.107715    0.123558
     0.201834    0.262441    0.314510    0.328162    0.331087    0.338420
     0.338791    0.339584    0.374560    0.468338    0.838687

 Minimum Search - Taking Simple RFO Step
 Searching for Lambda that Minimizes Along All modes
 Value Taken    Lambda =  -0.00000035
 Step Taken.  Stepsize is  0.004874

                             Maximum     Tolerance    Cnvgd?
         Gradient           0.000079      0.000300     YES
         Displacement       0.004580      0.000300      NO
         Energy change     -0.000001      0.000001     YES


 Transforming Internal Coordinate Hessian to Cartesian Coordinates
 Hessian Transformation does not Include Derivative of B-matrix

 Optimize memory status:
 memory needed=   127717 high water=   848375 total available memory=  2000001
 unidentified card= /hom
========================================================================
Memory status:
request number=   4 memory marks=  0
high water=   848375 total available memory=  2000001
Total master CPU time =    117.45 Elapsed =    150.14 min
Termination on Sun Jun 23 14:51:32 2002
========================================================================