File: dvb_bomd.out

package info (click to toggle)
cclib-data 1.6.2-2
links: PTS, VCS
area: non-free
in suites: bookworm, bullseye, sid
size: 87,912 kB
sloc: python: 16,440; sh: 131; makefile: 79; cpp: 31
file content (4216 lines) | stat: -rw-r--r-- 224,791 bytes
                  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 EM64T Linux

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

 Q-Chem begins on Fri Jul 29 10:40:53 2016  

Host: copper
0

     Scratch files written to /tmp/qchem/dvb_bomd//
 Apr3014 |home|eric|opt|apps|qchem|trunk_intel_release|libmdc|qstr_info.C -1
Symmetry disabled for AIMD jobs.
Checking the input file for consistency...	...done.

--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
 Divinylbenzene, Born-Oppenheimer molecular dynamics, RB3LYP/STO-3G
$end

$rem
 jobtype = aimd
 method = b3lyp
 basis = sto-3g
 aimd_init_veloc = thermal
 aimd_temp = 298
 time_step = 25
 aimd_steps = 35
$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       0.2786794800    -1.3668316200     0.0000000000
    2      C       1.3230304100    -0.4417357500     0.0000000000
    3      C       1.0443450600     0.9248497800     0.0000000000
    4      C      -0.2786794800     1.3668316200     0.0000000000
    5      C      -1.3230304100     0.4417357500     0.0000000000
    6      C      -1.0443450600    -0.9248497800     0.0000000000
    7      H       2.3659544300    -0.7903772600     0.0000000000
    8      H       1.8674609400     1.6540799700     0.0000000000
    9      H      -2.3659544300     0.7903772600     0.0000000000
   10      H      -1.8674609400    -1.6540799700     0.0000000000
   11      C      -0.5865916900     2.8758993100     0.0000000000
   12      C       0.3635018800     3.8007642000     0.0000000000
   13      H      -1.6564776800     3.1239431200     0.0000000000
   14      H       0.1442956000     4.8769323500     0.0000000000
   15      H       1.4333878800     3.5527203900     0.0000000000
   16      C       0.5865916900    -2.8758993100     0.0000000000
   17      C      -0.3635018800    -3.8007642000     0.0000000000
   18      H       1.6564776800    -3.1239431200     0.0000000000
   19      H      -0.1442956000    -4.8769323500     0.0000000000
   20      H      -1.4333878800    -3.5527203900     0.0000000000
 ----------------------------------------------------------------
 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
JobNum = 11
 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     =     0.0000000315 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    -381.9237696150      1.39E-01
    2    -382.2936856181      3.10E-03
    3    -382.2938864176      3.37E-03
    4    -382.2996519770      1.12E-03
    5    -382.3003055374      3.23E-04
    6    -382.3003613742      3.18E-05
    7    -382.3003619862      4.08E-06
    8    -382.3003619973      8.08E-07
    9    -382.3003619982      2.35E-07
   10    -382.3003619979      1.01E-07
   11    -382.3003619983      9.11E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 3.85 s  wall 3.86 s
 SCF   energy in the final basis set = -382.3003619983
 Total energy in the final basis set = -382.3003619983
 Analysis of SCF Wavefunction
 
 --------------------------------------------------------------
                    Orbital Energies (a.u.)
 --------------------------------------------------------------
 
 Alpha MOs
 -- Occupied --
-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005
 -9.992  -9.992  -0.818  -0.755  -0.721  -0.704  -0.670  -0.585
 -0.561  -0.532  -0.512  -0.462  -0.439  -0.410  -0.400  -0.397
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.281  -0.263
 -0.216  -0.198  -0.160
 -- Virtual --
  0.050   0.091   0.116   0.181   0.280   0.319   0.330   0.365
  0.370   0.413   0.416   0.422   0.446   0.469   0.496   0.539
  0.571   0.587   0.610   0.627   0.646   0.693   0.743   0.806
  0.816
 --------------------------------------------------------------
 
          Ground-State Mulliken Net Atomic Charges

     Atom                 Charge (a.u.)
  ----------------------------------------
      1 C                    -0.004104
      2 C                    -0.079244
      3 C                    -0.077214
      4 C                    -0.004104
      5 C                    -0.079244
      6 C                    -0.077214
      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     -50.1432     XY       0.1106     YY     -50.9644
        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    -329.5801   XXXY      -3.5183   XXYY    -358.4239
      XYYY      -0.5442   YYYY   -1811.1614   XXXZ      -0.0000
      XXYZ      -0.0000   XYYZ       0.0000   YYYZ       0.0000
      XXZZ     -72.1347   XYZZ       0.0483   YYZZ    -356.7119
      XZZZ       0.0000   YZZZ      -0.0000   ZZZZ     -47.5456
 -----------------------------------------------------------------
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -1.7586182  -9.5224153  -7.8105529   1.7586182   9.5224153   7.8105529
    2   4.7840192   2.1347042  -4.8078641  -4.7840192  -2.1347042   4.8078641
    3  -0.0000000   0.0000000  -0.0000000   0.0000000   0.0000000   0.0000000
            7           8           9          10          11          12
    1  -5.8138939  -4.7923110   5.8138939   4.7923110   6.2772033  -4.9155544
    2   1.7246282  -3.7881037  -1.7246282   3.7881037  -3.9326253  -9.8746562
    3  -0.0000000   0.0000000   0.0000000  -0.0000000   0.0000000  -0.0000000
           13          14          15          16          17          18
    1   5.3310917   0.6700845  -5.1137663  -6.2772033   4.9155544  -5.3310917
    2  -1.6741006  -4.9684645   0.1775574   3.9326253   9.8746562   1.6741006
    3  -0.0000000  -0.0000000   0.0000000   0.0000000   0.0000000  -0.0000000
           19          20
    1  -0.6700845   5.1137663
    2   4.9684645  -0.1775575
    3  -0.0000000  -0.0000000
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0086090  -0.0191353  -0.0196976   0.0086090   0.0191353   0.0196976
    2   0.0505534  -0.0062265   0.0013703  -0.0505534   0.0062265  -0.0013703
    3   0.0000000  -0.0000000   0.0000000  -0.0000000   0.0000000   0.0000000
            7           8           9          10          11          12
    1   0.0012181   0.0014273  -0.0012181  -0.0014273   0.0045844  -0.0131554
    2   0.0002889   0.0033626  -0.0002889  -0.0033626   0.0393798  -0.0233232
    3  -0.0000000  -0.0000000  -0.0000000   0.0000000  -0.0000000  -0.0000000
           13          14          15          16          17          18
    1   0.0003256   0.0020083   0.0029377  -0.0045844   0.0131554  -0.0003256
    2  -0.0029878   0.0015249  -0.0002367  -0.0393798   0.0233232   0.0029878
    3   0.0000000   0.0000000   0.0000000   0.0000000  -0.0000000   0.0000000
           19          20
    1  -0.0020083  -0.0029377
    2  -0.0015249   0.0002367
    3   0.0000000   0.0000000
 Max gradient component =       5.055E-02
 RMS gradient           =       1.385E-02
 Gradient time:  CPU 0.93 s  wall 0.95 s
=======================================================
            AB INITIO MOLECULAR DYNAMICS
=======================================================
Created directory /tmp/qchem/dvb_bomd/AIMD
AIMD will take 35 BOMD steps on the B3LYP potential surface
using Velocity Verlet integration
Time step = 25.00000 a.u. ( = 0.60472 fs)
Total simulation time requested = 21.165 fs
Integral threshold = 10**(-11)
SCF convergence threshold = 10**(-8)
Generating viewable xyz trajectory,
 file (in Angstroms) at AIMD/View.xyz
Choosing nuclear velocities from Maxwell-Boltzmann
Velocities sampled from Maxwell-Boltzmann at T = 298.0 K
sqrt(kT/m) and (vx,vy,vz) for each atom:
  1   2.0771e-04  -5.44e-05   2.30e-04  -9.60e-05 
  2   2.0771e-04   1.14e-05   1.09e-04  -1.57e-05 
  3   2.0771e-04  -5.42e-05  -1.20e-04  -2.18e-04 
  4   2.0771e-04  -2.09e-04  -1.08e-04   2.61e-04 
  5   2.0771e-04  -4.03e-05   2.29e-04  -4.70e-05 
  6   2.0771e-04  -1.69e-04  -8.08e-05   3.41e-04 
  7   7.1671e-04  -1.15e-04  -5.82e-04   8.43e-04 
  8   7.1671e-04   3.00e-04   1.05e-05   8.81e-04 
  9   7.1671e-04  -2.20e-04   2.97e-04  -3.54e-04 
 10   7.1671e-04   4.58e-04   2.58e-04  -8.69e-04 
 11   2.0771e-04   3.78e-05   1.01e-04   1.81e-04 
 12   2.0771e-04   7.55e-05   1.11e-04   8.92e-05 
 13   7.1671e-04   3.11e-04  -7.40e-04  -1.62e-04 
 14   7.1671e-04   3.25e-04   1.31e-03  -1.04e-03 
 15   7.1671e-04  -1.90e-05   3.59e-04   9.02e-04 
 16   2.0771e-04  -2.49e-04  -1.04e-04  -2.42e-04 
 17   2.0771e-04   4.51e-05   7.48e-05  -1.76e-04 
 18   7.1671e-04   1.25e-03   1.87e-04   4.35e-04 
 19   7.1671e-04   5.66e-04  -8.17e-05   4.62e-04 
 20   7.1671e-04   4.33e-04   7.25e-04  -9.50e-04 
T(nuclear) = 0.01853795 a.u.
v(c.o.m.) = ( -3.0495e-05,   5.4281e-05,   8.1707e-06)
T(c.o.m.) = 4.67498e-04 a.u.
kT/2 = 0.000472 a.u.
Tx   = 0.004073 a.u.
Ty   = 0.005240 a.u.
Tz   = 0.009226 a.u.
Mean velocities (a.u.):   1.3406e-04   1.0929e-04   1.1190e-05
Removing c.o.m. velocity
T(nuclear) = 0.01971416 a.u.
v(c.o.m.) = ( -6.5550e-21,   1.1705e-20,   8.4279e-21)
T(c.o.m.) = 2.97599e-35 a.u.
kT   = 0.000944 a.u. = 0.59 kcal/mol
Tx   = 0.005428 a.u. = 3.41 kcal/mol
Ty   = 0.005055 a.u. = 3.17 kcal/mol
Tz   = 0.009232 a.u. = 5.79 kcal/mol
Initial velocities in m/s
  1     -8.2925e+01      4.3883e+02     -2.1978e+02 
  2      6.1040e+01      1.7420e+02     -4.4012e+01 
  3     -8.2477e+01     -3.2748e+02     -4.8715e+02 
  4     -4.2198e+02     -3.0063e+02      5.6044e+02 
  5     -5.2040e+01      4.3745e+02     -1.1260e+02 
  6     -3.3435e+02     -2.4112e+02      7.3615e+02 
  7      1.7811e+02     -2.0398e+03      1.7299e+03 
  8      1.0872e+03     -7.4340e+02      1.8112e+03 
  9     -5.0018e+01     -1.1606e+02     -8.9055e+02 
 10      1.4314e+03     -2.0102e+02     -2.0163e+03 
 11      1.1891e+02      1.5573e+02      3.8595e+02 
 12      2.0139e+02      1.7801e+02      1.8539e+02 
 13      1.1103e+03     -2.3858e+03     -4.6970e+02 
 14      1.1418e+03      2.1012e+03     -2.3893e+03 
 15      3.8905e+02      1.9694e+01      1.8571e+03 
 16     -5.0812e+02     -2.9104e+02     -5.3950e+02 
 17      1.3486e+02      9.9278e+01     -3.9513e+02 
 18      3.1643e+03     -3.5706e+02      8.3593e+02 
 19      1.6678e+03     -9.4508e+02      8.9545e+02 
 20      1.3783e+03      8.1886e+02     -2.1942e+03 
----------------------------------------------------------------------------
       Nuclear coordinates (Angst) and velocities (a.u.)
----------------------------------------------------------------------------
             x        y        z            v_x         v_y        v_z
----------------------------------------------------------------------------
1      C    0.2787  -1.3668   0.0000    -3.7905e-05   2.0059e-04  -1.0046e-04
2      C    1.3230  -0.4417   0.0000     2.7902e-05   7.9628e-05  -2.0118e-05
3      C    1.0443   0.9248   0.0000    -3.7700e-05  -1.4969e-04  -2.2268e-04
4      C   -0.2787   1.3668   0.0000    -1.9289e-04  -1.3742e-04   2.5618e-04
5      C   -1.3230   0.4417   0.0000    -2.3788e-05   1.9996e-04  -5.1469e-05
6      C   -1.0443  -0.9248   0.0000    -1.5283e-04  -1.1022e-04   3.3650e-04
7      H    2.3660  -0.7904   0.0000     8.1416e-05  -9.3241e-04   7.9073e-04
8      H    1.8675   1.6541   0.0000     4.9696e-04  -3.3981e-04   8.2789e-04
9      H   -2.3660   0.7904   0.0000    -2.2863e-05  -5.3051e-05  -4.0707e-04
10     H   -1.8675  -1.6541   0.0000     6.5431e-04  -9.1887e-05  -9.2166e-04
11     C   -0.5866   2.8759   0.0000     5.4354e-05   7.1187e-05   1.7642e-04
12     C    0.3635   3.8008   0.0000     9.2054e-05   8.1369e-05   8.4744e-05
13     H   -1.6565   3.1239   0.0000     5.0752e-04  -1.0906e-03  -2.1470e-04
14     H    0.1443   4.8769   0.0000     5.2191e-04   9.6045e-04  -1.0922e-03
15     H    1.4334   3.5527   0.0000     1.7783e-04   9.0020e-06   8.4887e-04
16     C    0.5866  -2.8759   0.0000    -2.3226e-04  -1.3304e-04  -2.4661e-04
17     C   -0.3635  -3.8008   0.0000     6.1645e-05   4.5380e-05  -1.8061e-04
18     H    1.6565  -3.1239   0.0000     1.4464e-03  -1.6321e-04   3.8211e-04
19     H   -0.1443  -4.8769   0.0000     7.6237e-04  -4.3200e-04   4.0931e-04
20     H   -1.4334  -3.5527   0.0000     6.3005e-04   3.7430e-04  -1.0030e-03
----------------------------------------------------------------------------
Write nuclear velocities every 1 time steps

TIME STEP #1 (t = 0.000 a.u. = 0.00000 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2782430960    -1.3645600787    -0.0013290643
    2      C       1.3235441907    -0.4406352446    -0.0002661520
    3      C       1.0439952166     0.9228590506    -0.0029459201
    4      C      -0.2812963452     1.3653958065     0.0033890754
    5      C      -1.3234897667     0.4443340060    -0.0006809084
    6      C      -1.0465158329    -0.9262975382     0.0044516513
    7      H       2.3669218637    -0.8027385596     0.0104609167
    8      H       1.8739069786     1.6492818091     0.0109524630
    9      H      -2.3661472488     0.7897014311    -0.0053853147
   10      H      -1.8586763249    -1.6549929078    -0.0121929934
   11      C      -0.5859072711     2.8765433678     0.0023339268
   12      C       0.3648191536     3.8020169886     0.0011211176
   13      H      -1.6497928482     3.1097846782    -0.0028403994
   14      H       0.1510193879     4.8895012930    -0.0144486870
   15      H       1.4354760831     3.5528607863     0.0112301292
   16      C       0.5835536324    -2.8773616068    -0.0032624783
   17      C      -0.3627858066    -3.8003401619    -0.0023894153
   18      H       1.6756419050    -3.1263712834     0.0050550719
   19      H      -0.1340291508    -4.8825101890     0.0054149695
   20      H      -1.4247882846    -3.5477899031    -0.0132688200
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   449.9068634551 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     =     0.0000000315 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.71E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.9141991139      1.39E-01
    2    -382.2924780389      3.09E-03
    3    -382.2928274537      3.32E-03
    4    -382.2983890732      1.13E-03
    5    -382.2990467458      3.20E-04
    6    -382.2991016014      3.19E-05
    7    -382.2991022119      4.91E-06
    8    -382.2991022229      2.96E-06
    9    -382.2991022279      6.90E-07
   10    -382.2991022282      1.99E-07
   11    -382.2991022282      8.40E-08
   12    -382.2991022281      1.42E-07
   13    -382.2991022278      1.17E-08
   14    -382.2991022280      4.44E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.43 s  wall 4.43 s
 SCF   energy in the final basis set = -382.2991022280
 Total energy in the final basis set = -382.2991022280
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -1.8365451  -9.5795471  -7.6924691   1.7991092   9.5008102   7.9620844
    2   4.7218645   2.0568615  -4.8742447  -4.7779345  -2.1475927   4.8114447
    3   0.0522314   0.0347842   0.2149515  -0.1156773   0.0712177  -0.2628090
            7           8           9          10          11          12
    1  -5.8001822  -4.8469289   5.8146142   4.7239621   6.2407258  -4.8964491
    2   1.8327031  -3.7427906  -1.6966096   3.8141959  -4.0125018  -9.8643202
    3  -0.0730841  -0.0925981   0.0302354   0.1133864  -0.0407689  -0.0133483
           13          14          15          16          17          18
    1   5.3182049   0.6256857  -5.1115827  -6.1352362   4.9940144  -5.4149379
    2  -1.5575536  -5.0060288   0.1760841   3.9410979   9.9100151   1.6672532
    3   0.0184411   0.0771665  -0.0535636   0.0882279  -0.0313603  -0.0411169
           19          20
    1  -0.7438039   5.0784713
    2   4.9888209  -0.2407643
    3  -0.0363659   0.0600500
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0061543  -0.0220050  -0.0216443   0.0032381   0.0209512   0.0123480
    2   0.0525612  -0.0017652  -0.0019592  -0.0532889   0.0119322  -0.0080750
    3  -0.0001810  -0.0003818  -0.0021938   0.0006714  -0.0007033   0.0025513
            7           8           9          10          11          12
    1   0.0043407   0.0041016  -0.0003182   0.0041983  -0.0023294  -0.0118411
    2  -0.0023265   0.0041398  -0.0010340   0.0004093   0.0415360  -0.0294574
    3   0.0006783   0.0007736  -0.0002053  -0.0008658   0.0001728   0.0003267
           13          14          15          16          17          18
    1   0.0072547   0.0013049   0.0036046  -0.0253012   0.0094256   0.0157205
    2  -0.0062352   0.0093023  -0.0000957  -0.0414741   0.0331951  -0.0003406
    3   0.0002533  -0.0006817   0.0003043  -0.0010285   0.0003533   0.0001903
           19          20
    1   0.0005972   0.0025083
    2  -0.0074623   0.0004382
    3   0.0002676  -0.0003018
 Max gradient component =       5.329E-02
 RMS gradient           =       1.544E-02
 Gradient time:  CPU 0.88 s  wall 0.88 s
Time for this dynamics step: 5.3 s (CPU) 5.3 s (wall)

TIME STEP #2 (t = 25.000 a.u. = 0.60472 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2778997621    -1.3630832411    -0.0026553919
    2      C       1.3243906785    -0.4395080497    -0.0005265321
    3      C       1.0439726266     0.9208979435    -0.0058586703
    4      C      -0.2839621695     1.3647656985     0.0067680002
    5      C      -1.3242658964     0.4467518520    -0.0013511836
    6      C      -1.0488733030    -0.9276232056     0.0088647277
    7      H       2.3671078631    -0.8146810270     0.0207997133
    8      H       1.8796146280     1.6437383712     0.0217656667
    9      H      -2.3662827834     0.7892117504    -0.0107336721
   10      H      -1.8506475100    -1.6559795215    -0.0242301194
   11      C      -0.5851876320     2.8765594192     0.0046652406
   12      C       0.3663154597     3.8037151600     0.0022372951
   13      H      -1.6444140533     3.0967487253    -0.0057263994
   14      H       0.1575082690     4.9003955830    -0.0287746462
   15      H       1.4369153728     3.5530184159     0.0224054748
   16      C       0.5808981184    -2.8781968319    -0.0065094063
   17      C      -0.3622122440    -3.8004180200    -0.0047841722
   18      H       1.6919760328    -3.1287381292     0.0100758800
   19      H      -0.1238702069    -4.8867446212     0.0107817600
   20      H      -1.4166402410    -3.5429383087    -0.0264833065
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   449.7893963484 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     =     0.0000000315 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.71E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.9045831095      1.38E-01
    2    -382.2903448931      3.08E-03
    3    -382.2907742037      3.30E-03
    4    -382.2962303811      1.13E-03
    5    -382.2968900756      3.20E-04
    6    -382.2969449295      3.31E-05
    7    -382.2969455794      6.41E-06
    8    -382.2969455945      4.33E-06
    9    -382.2969456051      6.43E-07
   10    -382.2969456052      3.10E-07
   11    -382.2969456051      6.45E-08
   12    -382.2969456051      1.00E-07
   13    -382.2969456050      1.21E-08
   14    -382.2969456051      4.16E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.33 s  wall 4.33 s
 SCF   energy in the final basis set = -382.2969456051
 Total energy in the final basis set = -382.2969456051
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -1.9082534  -9.6402433  -7.5776592   1.8376107   9.4808889   8.1057323
    2   4.6694883   1.9795778  -4.9371570  -4.7808167  -2.1555021   4.8095142
    3   0.1044343   0.0682928   0.4274118  -0.2300395   0.1414215  -0.5232419
            7           8           9          10          11          12
    1  -5.7792432  -4.8937859   5.8122390   4.6547534   6.1985525  -4.8770824
    2   1.9377536  -3.6940054  -1.6721913   3.8381627  -4.0828987  -9.8700247
    3  -0.1450292  -0.1835893   0.0604134   0.2261362  -0.0827084  -0.0251324
           13          14          15          16          17          18
    1   5.3067194   0.5854496  -5.1055786  -6.0157062   5.0669524  -5.4761281
    2  -1.4508293  -5.0346670   0.1795963   3.9446421   9.9585715   1.6655934
    3   0.0373418   0.1526264  -0.1065763   0.1744518  -0.0630792  -0.0810060
           19          20
    1  -0.8170239   5.0418061
    2   5.0018745  -0.3066823
    3  -0.0727553   0.1206277
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0037308  -0.0235748  -0.0224051  -0.0021761   0.0220459   0.0049351
    2   0.0532366   0.0029281  -0.0049490  -0.0545696   0.0169034  -0.0141061
    3  -0.0003734  -0.0008064  -0.0044137   0.0013247  -0.0013988   0.0049127
            7           8           9          10          11          12
    1   0.0066361   0.0060474   0.0007809   0.0094968  -0.0087104  -0.0097042
    2  -0.0047282   0.0043140  -0.0017641   0.0039888   0.0418444  -0.0332104
    3   0.0013988   0.0015673  -0.0004026  -0.0015416   0.0003195   0.0007736
           13          14          15          16          17          18
    1   0.0130557   0.0009069   0.0037878  -0.0414014   0.0052247   0.0281304
    2  -0.0089798   0.0154599   0.0000396  -0.0427053   0.0404472  -0.0029329
    3   0.0005559  -0.0014931   0.0006020  -0.0022037   0.0005550   0.0005421
           19          20
    1   0.0029470   0.0077079
    2  -0.0119153   0.0006986
    3   0.0006074  -0.0005258
 Max gradient component =       5.457E-02
 RMS gradient           =       1.730E-02
 Gradient time:  CPU 0.89 s  wall 0.89 s
Time for this dynamics step: 5.2 s (CPU) 5.2 s (wall)

TIME STEP #3 (t = 50.000 a.u. = 1.20944 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2776128358    -1.3624113186    -0.0039760741
    2      C       1.3255936068    -0.4384251264    -0.0007747204
    3      C       1.0442887924     0.9190116634    -0.0087046880
    4      C      -0.2865950917     1.3649606597     0.0101268958
    5      C      -1.3253753511     0.4489141257    -0.0020003089
    6      C      -1.0513053893    -0.9287355953     0.0132035261
    7      H       2.3660991874    -0.8257722917     0.0308866927
    8      H       1.8842335858     1.6374182978     0.0322967097
    9      H      -2.3665589036     0.7890396576    -0.0160095541
   10      H      -1.8443283614    -1.6576842199    -0.0359897184
   11      C      -0.5843362956     2.8759428002     0.0069917242
   12      C       0.3679584895     3.8059154589     0.0033417759
   13      H      -1.6413856224     3.0853293703    -0.0087124708
   14      H       0.1638338890     4.9085066915    -0.0428318110
   15      H       1.4376727603     3.5531689245     0.0334724449
   16      C       0.5788685759    -2.8783863708    -0.0097230146
   17      C      -0.3617176762    -3.8011074236    -0.0071873207
   18      H       1.7032459709    -3.1305769853     0.0149991048
   19      H      -0.1142418003    -4.8888340051     0.0160391958
   20      H      -1.4098798121    -3.5382124774    -0.0396031432
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   449.6562161208 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     =     0.0000000315 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.72E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.8952816884      1.38E-01
    2    -382.2882419368      3.08E-03
    3    -382.2886795882      3.30E-03
    4    -382.2941271224      1.13E-03
    5    -382.2947877629      3.22E-04
    6    -382.2948433744      3.51E-05
    7    -382.2948440930      7.90E-06
    8    -382.2948441170      4.90E-06
    9    -382.2948441306      7.04E-07
   10    -382.2948441309      3.75E-07
   11    -382.2948441309      5.57E-08
   12    -382.2948441310      8.08E-08
   13    -382.2948441308      1.24E-08
   14    -382.2948441310      3.53E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.66 s  wall 4.79 s
 SCF   energy in the final basis set = -382.2948441310
 Total energy in the final basis set = -382.2948441310
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -1.9708896  -9.7054685  -7.4690683   1.8734757   9.4636604   8.2324319
    2   4.6277302   1.9057894  -4.9954670  -4.7917263  -2.1574677   4.7983094
    3   0.1560517   0.1000508   0.6352989  -0.3422521   0.2098456  -0.7782859
            7           8           9          10          11          12
    1  -5.7502752  -4.9311405   5.8074840   4.5911494   6.1443457  -4.8554489
    2   2.0370060  -3.6422726  -1.6528660   3.8627305  -4.1400181  -9.8938280
    3  -0.2150370  -0.2719855   0.0903641   0.3366336  -0.1261187  -0.0351347
           13          14          15          16          17          18
    1   5.3024195   0.5491254  -5.0957438  -5.9238419   5.1289423  -5.5123387
    2  -1.3585415  -5.0525070   0.1882844   3.9431426  10.0212422   1.6685612
    3   0.0570915   0.2259639  -0.1588144   0.2583654  -0.0946632  -0.1196150
           19          20
    1  -0.8873611   5.0085423
    2   5.0053930  -0.3734947
    3  -0.1089677   0.1812088
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0015203  -0.0234715  -0.0218522  -0.0074167   0.0224573  -0.0014924
    2   0.0526436   0.0075531  -0.0073655  -0.0543175   0.0208662  -0.0186017
    3  -0.0005793  -0.0012330  -0.0066041   0.0019658  -0.0020808   0.0071233
            7           8           9          10          11          12
    1   0.0077525   0.0070699   0.0019050   0.0135703  -0.0132940  -0.0069442
    2  -0.0067229   0.0037673  -0.0024047   0.0065788   0.0401566  -0.0340178
    3   0.0021191   0.0023338  -0.0005910  -0.0020848   0.0004822   0.0012537
           13          14          15          16          17          18
    1   0.0165332   0.0008927   0.0035100  -0.0518047   0.0013325   0.0361618
    2  -0.0109934   0.0193613   0.0001608  -0.0429188   0.0440628  -0.0046835
    3   0.0008681  -0.0023389   0.0008804  -0.0034283   0.0006776   0.0009587
           19          20
    1   0.0048464   0.0117644
    2  -0.0143112   0.0011866
    3   0.0009749  -0.0006972
 Max gradient component =       5.432E-02
 RMS gradient           =       1.857E-02
 Gradient time:  CPU 0.92 s  wall 0.92 s
Time for this dynamics step: 5.6 s (CPU) 5.7 s (wall)

TIME STEP #4 (t = 75.000 a.u. = 1.81416 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2773488960    -1.3625353459    -0.0052879974
    2      C       1.3271514137    -0.4374564022    -0.0010042666
    3      C       1.0449353547     0.9172367471    -0.0114508541
    4      C      -0.2891158773     1.3659768784     0.0134560698
    5      C      -1.3268243505     0.4507609120    -0.0026179735
    6      C      -1.0537149111    -0.9295667350     0.0174346235
    7      H       2.3636948674    -0.8356532596     0.0405921864
    8      H       1.8875797777     1.6304200059     0.0424076131
    9      H      -2.3671779736     0.7893004734    -0.0211790338
   10      H      -1.8404522047    -1.6605732761    -0.0473739984
   11      C      -0.5832839592     2.8747190307     0.0093109178
   12      C       0.3697065126     3.8086300926     0.0044273018
   13      H      -1.6413335957     3.0758891071    -0.0118548199
   14      H       0.1699988079     4.9131322814    -0.0564679145
   15      H       1.4377982540     3.5532904806     0.0443809235
   16      C       0.5776222981    -2.8779269949    -0.0128847882
   17      C      -0.3612432547    -3.8024630386    -0.0096007147
   18      H       1.7080058712    -3.1315726945     0.0197497375
   19      H      -0.1054858679    -4.8883470063     0.0211211235
   20      H      -1.4052372720    -3.5337002567    -0.0525974736
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   449.5075064248 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     =     0.0000000315 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.72E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.8862787021      1.38E-01
    2    -382.2870403916      3.08E-03
    3    -382.2874146629      3.32E-03
    4    -382.2929442907      1.13E-03
    5    -382.2936060730      3.26E-04
    6    -382.2936630140      3.75E-05
    7    -382.2936638244      9.26E-06
    8    -382.2936638594      5.17E-06
    9    -382.2936638746      7.81E-07
   10    -382.2936638749      4.08E-07
   11    -382.2936638749      5.33E-08
   12    -382.2936638750      7.41E-08
   13    -382.2936638748      1.26E-08
   14    -382.2936638749      3.19E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.51 s  wall 4.51 s
 SCF   energy in the final basis set = -382.2936638749
 Total energy in the final basis set = -382.2936638749
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -2.0221450  -9.7751890  -7.3689206   1.9060294   9.4498579   8.3341190
    2   4.5969054   1.8381315  -5.0479578  -4.8094790  -2.1528923   4.7752469
    3   0.2065005   0.1296608   0.8366308  -0.4515472   0.2757644  -1.0249904
            7           8           9          10          11          12
    1  -5.7134840  -4.9581067   5.8012171   4.5390720   6.0740216  -4.8298196
    2   2.1281449  -3.5885416  -1.6398729   3.8900261  -4.1809303  -9.9359541
    3  -0.2823846  -0.3568723   0.1199169   0.4432925  -0.1712453  -0.0433026
           13          14          15          16          17          18
    1   5.3092949   0.5165620  -5.0824053  -5.8609370   5.1752605  -5.5246078
    2  -1.2845206  -5.0589451   0.2020731   3.9360294  10.0971754   1.6760895
    3   0.0780756   0.2969141  -0.2100637   0.3398671  -0.1255534  -0.1570966
           19          20
    1  -0.9528408   4.9830212
    2   4.9983648  -0.4390932
    3  -0.1448064   0.2412401
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0003400  -0.0215225  -0.0199934  -0.0122769   0.0222591  -0.0060608
    2   0.0508684   0.0118395  -0.0090707  -0.0525029   0.0236087  -0.0208571
    3  -0.0007978  -0.0016143  -0.0087088   0.0026009  -0.0027415   0.0092793
            7           8           9          10          11          12
    1   0.0075082   0.0070936   0.0028704   0.0156915  -0.0151816  -0.0037952
    2  -0.0081676   0.0024840  -0.0028845   0.0075048   0.0364778  -0.0316576
    3   0.0027916   0.0030251  -0.0007731  -0.0026126   0.0007163   0.0016673
           13          14          15          16          17          18
    1   0.0168931   0.0012830   0.0028493  -0.0561863  -0.0015317   0.0396812
    2  -0.0121551   0.0206826   0.0002526  -0.0419708   0.0434546  -0.0055969
    3   0.0011353  -0.0031131   0.0011299  -0.0046114   0.0008292   0.0013499
           19          20
    1   0.0061515   0.0139273
    2  -0.0143660   0.0020562
    3   0.0013183  -0.0008706
 Max gradient component =       5.619E-02
 RMS gradient           =       1.878E-02
 Gradient time:  CPU 0.92 s  wall 0.92 s
Time for this dynamics step: 5.4 s (CPU) 5.4 s (wall)

TIME STEP #5 (t = 100.000 a.u. = 2.41888 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2770798156    -1.3634284815    -0.0065878590
    2      C       1.3290346316    -0.4366666859    -0.0012094047
    3      C       1.0458842091     0.9155989761    -0.0140653467
    4      C      -0.2914510418     1.3677869185     0.0167459192
    5      C      -1.3286098985     0.4522507439    -0.0031941875
    6      C      -1.0560327960    -0.9300825237     0.0215254213
    7      H       2.3599388747    -0.8440638555     0.0497951237
    8      H       1.8896489334     1.6229745395     0.0519739240
    9      H      -2.3683137865     0.7900805665    -0.0262093300
   10      H      -1.8394009192    -1.6648133785    -0.0582879465
   11      C      -0.5820020841     2.8729437318     0.0116192806
   12      C       0.3715119171     3.8118233758     0.0054876195
   13      H      -1.6443227526     3.0686370627    -0.0152015607
   14      H       0.1759327453     4.9140344747    -0.0695435723
   15      H       1.4374108022     3.5533665631     0.0550859858
   16      C       0.5772255331    -2.8768330380    -0.0159768398
   17      C      -0.3607456738    -3.8044756695    -0.0120266462
   18      H       1.7056221484    -3.1315608108     0.0242573453
   19      H      -0.0978373651    -4.8852737596     0.0259657207
   20      H      -1.4031019940    -3.5295582080    -0.0654350692
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   449.3438505670 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     =     0.0000000315 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.73E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.8775463971      1.38E-01
    2    -382.2871086835      3.09E-03
    3    -382.2873494350      3.36E-03
    4    -382.2930453000      1.13E-03
    5    -382.2937095008      3.31E-04
    6    -382.2937682505      4.04E-05
    7    -382.2937691755      1.05E-05
    8    -382.2937692234      5.31E-06
    9    -382.2937692396      8.44E-07
   10    -382.2937692400      4.26E-07
   11    -382.2937692400      5.41E-08
   12    -382.2937692401      7.32E-08
   13    -382.2937692398      1.33E-08
   14    -382.2937692400      3.15E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.56 s  wall 4.56 s
 SCF   energy in the final basis set = -382.2937692400
 Total energy in the final basis set = -382.2937692400
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -2.0602028  -9.8484048  -7.2788071   1.9345974   9.4399674   8.4054550
    2   4.5767978   1.7789779  -5.0932794  -4.8328409  -2.1417035   4.7399996
    3   0.2552065   0.1567944   1.0295076  -0.5572285   0.3385189  -1.2605187
            7           8           9          10          11          12
    1  -5.6700178  -4.9745918   5.7942983   4.5023796   5.9874174  -4.7990947
    2   2.2091925  -3.5342282  -1.6340879   3.9205404  -4.2041319  -9.9954047
    3  -0.3464155  -0.4373932   0.1488955   0.5445726  -0.2182062  -0.0496803
           13          14          15          16          17          18
    1   5.3280787   0.4877525  -5.0662125  -5.8275363   5.2027649  -5.5141020
    2  -1.2311551  -5.0540556   0.2206475   3.9228967  10.1840499   1.6880879
    3   0.1006036   0.3652970  -0.2601250   0.4189492  -0.1551474  -0.1937056
           19          20
    1  -1.0117895   4.9680481
    2   4.9807469  -0.5010499
    3  -0.1800701   0.3001450
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0017676  -0.0177533  -0.0169656  -0.0165752   0.0215421  -0.0083091
    2   0.0480154   0.0155670  -0.0100292  -0.0491480   0.0250050  -0.0205456
    3  -0.0010258  -0.0019062  -0.0106787   0.0032359  -0.0033726   0.0114916
            7           8           9          10          11          12
    1   0.0058901   0.0061649   0.0035140   0.0155235  -0.0141460  -0.0005136
    2  -0.0089793   0.0005477  -0.0031449   0.0064351   0.0309761  -0.0261584
    3   0.0033724   0.0036025  -0.0009539  -0.0032571   0.0010748   0.0019154
           13          14          15          16          17          18
    1   0.0140275   0.0020632   0.0019268  -0.0545493  -0.0029101   0.0387223
    2  -0.0124752   0.0193359   0.0002923  -0.0398459   0.0384944  -0.0056865
    3   0.0013039  -0.0037142   0.0013462  -0.0056705   0.0011265   0.0016346
           19          20
    1   0.0067733   0.0138071
    2  -0.0120467   0.0033908
    3   0.0015873  -0.0011120
 Max gradient component =       5.455E-02
 RMS gradient           =       1.775E-02
 Gradient time:  CPU 0.94 s  wall 0.94 s
Time for this dynamics step: 5.5 s (CPU) 5.5 s (wall)

TIME STEP #6 (t = 125.000 a.u. = 3.02361 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2767840106    -1.3650475895    -0.0078722113
    2      C       1.3311862723    -0.4361123355    -0.0013857212
    3      C       1.0470895762     0.9141128425    -0.0165183810
    4      C      -0.2935355961     1.3703400563     0.0199868433
    5      C      -1.3307211547     0.4533625111    -0.0037194093
    6      C      -1.0582250508    -0.9302876720     0.0254424702
    7      H       2.3551225222    -0.8508579458     0.0583909375
    8      H       1.8906082467     1.6154304779     0.0608916893
    9      H      -2.3700821996     0.7914268143    -0.0310678998
   10      H      -1.8411442517    -1.6702119697    -0.0686155263
   11      C      -0.5805063270     2.8707000876     0.0139113923
   12      C       0.3733250866     3.8154121625     0.0065189773
   13      H      -1.6498372126     3.0636308655    -0.0187830338
   14      H       0.1814952570     4.9114557149    -0.0819505796
   15      H       1.4366764812     3.5533900301     0.0655487070
   16      C       0.5776535303    -2.8751366277    -0.0189831551
   17      C      -0.3602040936    -3.8070703198    -0.0144696092
   18      H       1.6962674252    -3.1305252199     0.0284706756
   19      H      -0.0914082200    -4.8800318036     0.0305245622
   20      H      -1.4034523363    -3.5260265849    -0.0780724720
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   449.1674606334 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     =     0.0000000315 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.74E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.8692215003      1.38E-01
    2    -382.2881602658      3.11E-03
    3    -382.2882010350      3.42E-03
    4    -382.2941410860      1.14E-03
    5    -382.2948096312      3.38E-04
    6    -382.2948706663      4.36E-05
    7    -382.2948717310      1.17E-05
    8    -382.2948717925      5.36E-06
    9    -382.2948718091      8.83E-07
   10    -382.2948718096      4.36E-07
   11    -382.2948718096      5.73E-08
   12    -382.2948718096      7.58E-08
   13    -382.2948718093      1.44E-08
   14    -382.2948718095      3.30E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.32 s  wall 4.32 s
 SCF   energy in the final basis set = -382.2948718095
 Total energy in the final basis set = -382.2948718095
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -2.0836805  -9.9231587  -7.1997349   1.9585551   9.4343062   8.4448188
    2   4.5667150   1.7304684  -5.1298999  -4.8606679  -2.1244546   4.6949913
    3   0.3016450   0.1811819   1.2120978  -0.6586686   0.3975412  -1.4821689
            7           8           9          10          11          12
    1  -5.6219318  -4.9812570   5.7874196   4.4819638   5.8885584  -4.7630562
    2   2.2784049  -3.4812523  -1.6359324   3.9526190  -4.2097486 -10.0702218
    3  -0.4065241  -0.5127382   0.1771121   0.6389579  -0.2669253  -0.0543335
           13          14          15          16          17          18
    1   5.3559984   0.4629054  -5.0480777  -5.8249058   5.2104586  -5.4805631
    2  -1.1990945  -5.0383622   0.2434699   3.9038141  10.2781639   1.7041749
    3   0.1248393   0.4309425  -0.3088179   0.4955668  -0.1828180  -0.2296590
           19          20
    1  -1.0627804   4.9641620
    2   4.9534841  -0.5566712
    3  -0.2145402   0.3573093
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0027357  -0.0123798  -0.0130256  -0.0201676   0.0203916  -0.0083085
    2   0.0442031   0.0185835  -0.0103117  -0.0443290   0.0250285  -0.0178449
    3  -0.0012600  -0.0020756  -0.0124800   0.0038749  -0.0039664   0.0138293
            7           8           9          10          11          12
    1   0.0030480   0.0044506   0.0037222   0.0132286  -0.0106840   0.0026475
    2  -0.0091428  -0.0018633  -0.0031487   0.0035100   0.0239547  -0.0177642
    3   0.0038290   0.0040445  -0.0011394  -0.0041074   0.0015897   0.0019100
           13          14          15          16          17          18
    1   0.0085531   0.0031906   0.0008888  -0.0470299  -0.0027427   0.0332953
    2  -0.0120769   0.0154410   0.0002526  -0.0366980   0.0295520  -0.0049325
    3   0.0013388  -0.0040562   0.0015305  -0.0065250   0.0016601   0.0017344
           19          20
    1   0.0066878   0.0114985
    2  -0.0075703   0.0051567
    3   0.0017405  -0.0014716
 Max gradient component =       4.703E-02
 RMS gradient           =       1.565E-02
 Gradient time:  CPU 0.87 s  wall 0.87 s
Time for this dynamics step: 5.2 s (CPU) 5.2 s (wall)

TIME STEP #7 (t = 150.000 a.u. = 3.62833 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2764468434    -1.3673350298    -0.0091375134
    2      C       1.3335250910    -0.4358389597    -0.0015306548
    3      C       1.0484918848     0.9127826175    -0.0187827229
    4      C      -0.2953152245     1.3735634297     0.0231691808
    5      C      -1.3331407232     0.4540958573    -0.0041846603
    6      C      -1.0602916842    -0.9302230133     0.0291504263
    7      H       2.3497574611    -0.8560060946     0.0662974309
    8      H       1.8907663384     1.6082218529     0.0690813359
    9      H      -2.3725207081     0.7933399069    -0.0357213515
   10      H      -1.8452690663    -1.6762424568    -0.0782036682
   11      C      -0.5788490328     2.8680942580     0.0161794689
   12      C       0.3750982278     3.8192695360     0.0075214566
   13      H      -1.6568914416     3.0607988178    -0.0226055318
   14      H       0.1864833745     4.9060971848    -0.0936273734
   15      H       1.4357821585     3.5533680198     0.0757359067
   16      C       0.5787925993    -2.8728853593    -0.0218908148
   17      C      -0.3596210446    -3.8101117840    -0.0169376721
   18      H       1.6809187062    -3.1286016575     0.0323717641
   19      H      -0.0861830405    -4.8734269980     0.0347700721
   20      H      -1.4058727083    -3.5234233052    -0.0904449446
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   448.9813437776 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     =     0.0000000315 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.74E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.8615029376      1.37E-01
    2    -382.2894140552      3.12E-03
    3    -382.2891973201      3.50E-03
    4    -382.2954492213      1.14E-03
    5    -382.2961243341      3.46E-04
    6    -382.2961881206      4.69E-05
    7    -382.2961893413      1.26E-05
    8    -382.2961894163      5.37E-06
    9    -382.2961894332      8.95E-07
   10    -382.2961894337      4.44E-07
   11    -382.2961894337      6.27E-08
   12    -382.2961894338      8.19E-08
   13    -382.2961894336      1.60E-08
   14    -382.2961894336      3.58E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.28 s  wall 4.29 s
 SCF   energy in the final basis set = -382.2961894336
 Total energy in the final basis set = -382.2961894336
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -2.0915907  -9.9964989  -7.1321496   1.9773817   9.4331331   8.4540657
    2   4.5655899   1.6944646  -5.1560940  -4.8919506  -2.1023249   4.6449295
    3   0.3453793   0.2026088   1.3826407  -0.7553025   0.4523681  -1.6874243
            7           8           9          10          11          12
    1  -5.5721936  -4.9794842   5.7809852   4.4759291   5.7843871  -4.7224775
    2   2.3342466  -3.4320273  -1.6453215   3.9828434  -4.1993349 -10.1572857
    3  -0.4621501  -0.5821464   0.2043648   0.7249719  -0.3171163  -0.0573163
           13          14          15          16          17          18
    1   5.3878754   0.4425375  -5.0290693  -5.8545060   5.1994567  -5.4227420
    2  -1.1873968  -5.0130764   0.2697901   3.8792997  10.3742980   1.7236996
    3   0.1507754   0.4936552  -0.3559841   0.5695489  -0.2079242  -0.2650356
           19          20
    1  -1.1046770   4.9696373
    2   4.9188147  -0.6031638
    3  -0.2479867   0.4120736
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0032666  -0.0058008  -0.0085354  -0.0229564   0.0188674  -0.0065944
    2   0.0395572   0.0208230  -0.0100912  -0.0381752   0.0237545  -0.0133881
    3  -0.0014978  -0.0021083  -0.0140997   0.0045192  -0.0045179   0.0162798
            7           8           9          10          11          12
    1  -0.0007066   0.0022306   0.0034527   0.0094005  -0.0057879   0.0054733
    2  -0.0087184  -0.0044857  -0.0028862  -0.0007036   0.0158045  -0.0069748
    3   0.0041470   0.0043529  -0.0013347  -0.0051674   0.0022618   0.0015886
           13          14          15          16          17          18
    1   0.0015792   0.0045892  -0.0001159  -0.0339203  -0.0013738   0.0234295
    2  -0.0111489   0.0093650   0.0001060  -0.0328243   0.0175286  -0.0032929
    3   0.0012347  -0.0040831   0.0016898  -0.0070926   0.0024629   0.0015711
           19          20
    1   0.0059560   0.0075466
    2  -0.0014448   0.0071953
    3   0.0017550  -0.0019615
 Max gradient component =       3.956E-02
 RMS gradient           =       1.295E-02
 Gradient time:  CPU 0.91 s  wall 0.91 s
Time for this dynamics step: 5.2 s (CPU) 5.2 s (wall)

TIME STEP #8 (t = 175.000 a.u. = 4.23305 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2760602869    -1.3702205587    -0.0103801688
    2      C       1.3359516155    -0.4358804194    -0.0016437116
    3      C       1.0500232445     0.9116049676    -0.0208338834
    4      C      -0.2967477619     1.3773639964     0.0262831901
    5      C      -1.3358455583     0.4544700449    -0.0045816027
    6      C      -1.0622586125    -0.9299559315     0.0326122380
    7      H       2.3445196041    -0.8595847120     0.0734573611
    8      H       1.8905228712     1.6018207737     0.0764873440
    9      H      -2.3755807891     0.7957725837    -0.0401345268
   10      H      -1.8510862163    -1.6821462850    -0.0868615474
   11      C      -0.5771042275     2.8652494705     0.0184133479
   12      C       0.3767886156     3.8232323657     0.0084999166
   13      H      -1.6642299700     3.0599738461    -0.0266503115
   14      H       0.1906453127     4.8990527210    -0.1045691086
   15      H       1.4349086997     3.5533269301     0.0856188965
   16      C       0.5804445285    -2.8701378007    -0.0246912375
   17      C      -0.3590172237    -3.8134182726    -0.0194429734
   18      H       1.6613520895    -3.1260852869     0.0359900113
   19      H      -0.0820301008    -4.8665620835     0.0386996426
   20      H      -1.4096516522    -3.5221153708    -0.1024643056
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   448.7869980411 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     =     0.0000000315 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.75E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.8543460668      1.37E-01
    2    -382.2899849501      3.14E-03
    3    -382.2894722990      3.58E-03
    4    -382.2960814352      1.15E-03
    5    -382.2967655418      3.55E-04
    6    -382.2968325049      4.99E-05
    7    -382.2968338775      1.34E-05
    8    -382.2968339649      5.38E-06
    9    -382.2968339822      8.78E-07
   10    -382.2968339827      4.50E-07
   11    -382.2968339827      7.04E-08
   12    -382.2968339829      9.24E-08
   13    -382.2968339827      1.76E-08
   14    -382.2968339827      3.97E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.55 s  wall 4.55 s
 SCF   energy in the final basis set = -382.2968339827
 Total energy in the final basis set = -382.2968339827
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -2.0833632 -10.0644934  -7.0759945   1.9907011   9.4367494   8.4372810
    2   4.5721178   1.6724358  -5.1700248  -4.9257762  -2.0770024   4.5955957
    3   0.3860828   0.2209233   1.5394674  -0.8466213   0.5026422  -1.8740582
            7           8           9          10          11          12
    1  -5.5246472  -4.9712817   5.7750634   4.4806834   5.6827247  -4.6790903
    2   2.3754530  -3.3893303  -1.6616667   4.0071005  -4.1754007 -10.2518190
    3  -0.5127875  -0.6449202   0.2304402   0.8012702  -0.3683315  -0.0587048
           13          14          15          16          17          18
    1   5.4178881   0.4275464  -5.0102703  -5.9156131   5.1724157  -5.3407245
    2  -1.1939959  -4.9806394   0.2986433   3.8499248  10.4655933   1.7460618
    3   0.1782692   0.5532474  -0.4014878   0.6406036  -0.2298143  -0.2997768
           19          20
    1  -1.1367596   4.9811845
    2   4.8806175  -0.6378882
    3  -0.2802030   0.4637593
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0034198   0.0014168  -0.0039335  -0.0248940   0.0169927  -0.0039511
    2   0.0342031   0.0223177  -0.0096245  -0.0308677   0.0213484  -0.0080644
    3  -0.0017385  -0.0020149  -0.0155486   0.0051669  -0.0050255   0.0187497
            7           8           9          10          11          12
    1  -0.0049078  -0.0001257   0.0027415   0.0048559  -0.0005888   0.0078271
    2  -0.0078469  -0.0069932  -0.0023770  -0.0054043   0.0069551   0.0053661
    3   0.0043360   0.0045553  -0.0015422  -0.0063555   0.0030623   0.0009380
           13          14          15          16          17          18
    1  -0.0056478   0.0061343  -0.0009600  -0.0159168   0.0005648   0.0094541
    2  -0.0098949   0.0018039  -0.0001698  -0.0285712   0.0038420  -0.0007670
    3   0.0010143  -0.0037907   0.0018350  -0.0073018   0.0034907   0.0010790
           19          20
    1   0.0047449   0.0027737
    2   0.0054866   0.0092578
    3   0.0016386  -0.0025483
 Max gradient component =       3.420E-02
 RMS gradient           =       1.069E-02
 Gradient time:  CPU 0.91 s  wall 0.91 s
Time for this dynamics step: 5.5 s (CPU) 5.5 s (wall)

TIME STEP #9 (t = 200.000 a.u. = 4.83777 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2756220241    -1.3736232240    -0.0115965386
    2      C       1.3383567182    -0.4362593137    -0.0017263044
    3      C       1.0516140767     0.9105728359    -0.0226499551
    4      C      -0.2978039129     1.3816312696     0.0293190785
    5      C      -1.3388073156     0.4545214537    -0.0049025624
    6      C      -1.0641658011    -0.9295669191     0.0357905618
    7      H       2.3401652822    -0.8617506934     0.0798366964
    8      H       1.8903020305     1.5966786407     0.0830732809
    9      H      -2.3791344048     0.7986331760    -0.0442700731
   10      H      -1.8577775470    -1.6870771992    -0.0943752779
   11      C      -0.5753505196     2.8622995253     0.0206009256
   12      C       0.3783606608     3.8271140617     0.0094641941
   13      H      -1.6705517438     3.0609301996    -0.0308776874
   14      H       0.1937029153     4.8916835128    -0.1148284212
   15      H       1.4342080643     3.5533164094     0.0951715347
   16      C       0.5823371125    -2.8669582581    -0.0273812595
   17      C      -0.3584219425    -3.8167828512    -0.0220010524
   18      H       1.6400835014    -3.1234308396     0.0394140044
   19      H      -0.0787313545    -4.8606849051     0.0423342158
   20      H      -1.4139299291    -3.5224740678    -0.1140249032
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   448.5820797000 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     =     0.0000000315 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.77E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.8471572958      1.37E-01
    2    -382.2893411381      3.16E-03
    3    -382.2885252904      3.66E-03
    4    -382.2954988992      1.16E-03
    5    -382.2961945656      3.64E-04
    6    -382.2962650328      5.21E-05
    7    -382.2962665271      1.41E-05
    8    -382.2962666255      5.46E-06
    9    -382.2962666434      8.35E-07
   10    -382.2962666439      4.46E-07
   11    -382.2962666437      8.15E-08
   12    -382.2962666439      1.11E-07
   13    -382.2962666439      1.85E-08
   14    -382.2962666438      4.46E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.65 s  wall 4.65 s
 SCF   energy in the final basis set = -382.2962666438
 Total energy in the final basis set = -382.2962666438
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -2.0589675 -10.1224628  -7.0308790   1.9983105   9.4455451   8.3992756
    2   4.5849196   1.6653267  -5.1699681  -4.9612514  -2.0504838   4.5525455
    3   0.4235418   0.2360439   1.6810334  -0.9321726   0.5481005  -2.0402499
            7           8           9          10          11          12
    1  -5.4837893  -4.9590557   5.7694213   4.4922879   5.5905084  -4.6354129
    2   2.4011354  -3.3559998  -1.6839334   4.0217287  -4.1408594 -10.3470277
    3  -0.5580030  -0.7004384   0.2551210   0.8667700  -0.4200481  -0.0586839
           13          14          15          16          17          18
    1   5.4410653   0.4191892  -4.9926298  -6.0017445   5.1327572  -5.2395345
    2  -1.2162698  -4.9451661   0.3288398   3.8155723  10.5438524   1.7712789
    3   0.2071119   0.6096244  -0.4452097   0.7084493  -0.2478272  -0.3338338
           19          20
    1  -1.1588485   4.9949640
    2   4.8443750  -0.6586147
    3  -0.3110550   0.5117253
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0032804   0.0085774   0.0003165  -0.0259811   0.0147543  -0.0011713
    2   0.0282569   0.0231931  -0.0092107  -0.0226341   0.0180443  -0.0027807
    3  -0.0019827  -0.0018331  -0.0168584   0.0058127  -0.0054918   0.0210994
            7           8           9          10          11          12
    1  -0.0089666  -0.0022077   0.0016954   0.0004024   0.0039409   0.0096819
    2  -0.0067422  -0.0090363  -0.0016678  -0.0097869  -0.0021581   0.0180140
    3   0.0044321   0.0047012  -0.0017604  -0.0075397   0.0039413   0.0000229
           13          14          15          16          17          18
    1  -0.0120419   0.0076413  -0.0015582   0.0054117   0.0023278  -0.0074910
    2  -0.0085002  -0.0061645  -0.0005848  -0.0241616  -0.0096933   0.0024751
    3   0.0007200  -0.0032524   0.0019779  -0.0071295   0.0046220   0.0002424
           19          20
    1   0.0033290  -0.0019412
    2   0.0120713   0.0110665
    3   0.0014405  -0.0031643
 Max gradient component =       2.826E-02
 RMS gradient           =       1.032E-02
 Gradient time:  CPU 0.89 s  wall 0.90 s
Time for this dynamics step: 5.5 s (CPU) 5.6 s (wall)

TIME STEP #10 (t = 225.000 a.u. = 5.44249 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2751341632    -1.3774531225    -0.0127829304
    2      C       1.3406321345    -0.4369888775    -0.0017811821
    3      C       1.0532001241     0.9096799669    -0.0242111345
    4      C      -0.2984672407     1.3862407607     0.0322670819
    5      C      -1.3419921524     0.4543000398    -0.0051404886
    6      C      -1.0660552801    -0.9291358630     0.0386498720
    7      H       2.3374251817    -0.8627029016     0.0854181490
    8      H       1.8904786268     1.5931632658     0.0888128767
    9      H      -2.3829932337     0.8017940191    -0.0480887006
   10      H      -1.8645413174    -1.6902462178    -0.1005316632
   11      C      -0.5736563968     2.8593822094     0.0227289119
   12      C       0.3797863190     3.8307233932     0.0104281253
   13      H      -1.6747056766     3.0634168074    -0.0352346752
   14      H       0.1953848892     4.8854240707    -0.1245022244
   15      H       1.4337879421     3.5534111680     0.1043680951
   16      C       0.5841478742    -2.8634134029    -0.0299634867
   17      C      -0.3578618567    -3.8200008708    -0.0246290134
   18      H       1.6201634920    -3.1212219696     0.0427943613
   19      H      -0.0760319162    -4.8569808756     0.0457094541
   20      H      -1.4178587330    -3.5248250131    -0.1250158429
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   448.3597158478 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     =     0.0000000315 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.78E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.8387372151      1.36E-01
    2    -382.2876378109      3.17E-03
    3    -382.2865504929      3.74E-03
    4    -382.2938464698      1.17E-03
    5    -382.2945561256      3.74E-04
    6    -382.2946302819      5.34E-05
    7    -382.2946318493      1.47E-05
    8    -382.2946319560      5.62E-06
    9    -382.2946319752      7.77E-07
   10    -382.2946319755      4.27E-07
   11    -382.2946319755      9.70E-08
   12    -382.2946319755      1.73E-08
   13    -382.2946319754      2.34E-08
   14    -382.2946319755      3.92E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.29 s  wall 4.29 s
 SCF   energy in the final basis set = -382.2946319755
 Total energy in the final basis set = -382.2946319755
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -2.0191156 -10.1655560  -6.9963753   2.0002011   9.4599745   8.3445257
    2   4.6027089   1.6734861  -5.1546760  -4.9974334  -2.0248473   4.5202801
    3   0.4576409   0.2479514   1.8059510  -1.0115644   0.5885550  -2.1846298
            7           8           9          10          11          12
    1  -5.4542436  -4.9452283   5.7636278   4.5074434   5.5129045  -4.5944093
    2   2.4108551  -3.3344766  -1.7107428   4.0241910  -4.0985409 -10.4344433
    3  -0.5974459  -0.7481570   0.2781981   0.9207223  -0.4717543  -0.0576202
           13          14          15          16          17          18
    1   5.4539791   0.4188944  -4.9768529  -6.0977062   5.0840074  -5.1322389
    2  -1.2515229  -4.9122655   0.3589642   3.7746629  10.6006102   1.8005235
    3   0.2370951   0.6628574  -0.4870340   0.7730452  -0.2613074  -0.3674278
           19          20
    1  -1.1713052   5.0074735
    2   4.8163608  -0.6636942
    3  -0.3405080   0.5554325
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0029495   0.0149372   0.0038002  -0.0262602   0.0121143   0.0011043
    2   0.0218190   0.0236360  -0.0091278  -0.0137416   0.0141185   0.0017072
    3  -0.0022323  -0.0016227  -0.0180713   0.0064484  -0.0059231   0.0231854
            7           8           9          10          11          12
    1  -0.0122423  -0.0036378   0.0004708  -0.0033144   0.0071257   0.0111251
    2  -0.0056610  -0.0103029  -0.0008261  -0.0132041  -0.0111128   0.0294031
    3   0.0044926   0.0048508  -0.0019841  -0.0085810   0.0048382  -0.0009972
           13          14          15          16          17          18
    1  -0.0168201   0.0088746  -0.0018773   0.0271644   0.0032242  -0.0249474
    2  -0.0071184  -0.0131572  -0.0011317  -0.0194914  -0.0211411   0.0059397
    3   0.0004038  -0.0026327   0.0021282  -0.0066649   0.0056792  -0.0008404
           19          20
    1   0.0020515  -0.0058423
    2   0.0170169   0.0123759
    3   0.0012499  -0.0037268
 Max gradient component =       2.940E-02
 RMS gradient           =       1.207E-02
 Gradient time:  CPU 0.88 s  wall 0.88 s
Time for this dynamics step: 5.2 s (CPU) 5.2 s (wall)

TIME STEP #11 (t = 250.000 a.u. = 6.04721 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2746017066    -1.3816129156    -0.0139355709
    2      C       1.3426817064    -0.4380758073    -0.0018115244
    3      C       1.0547287147     0.9089251069    -0.0254990842
    4      C      -0.2987335257     1.3910580199     0.0351175878
    5      C      -1.3453601527     0.4538651608    -0.0052888591
    6      C      -1.0679614559    -0.9287306191     0.0411586284
    7      H       2.3368890103    -0.8626359826     0.0901908225
    8      H       1.8913101227     1.5915026795     0.0936792032
    9      H      -2.3869368112     0.8051035807    -0.0515501380
   10      H      -1.8707084078    -1.6910381711    -0.1051432479
   11      C      -0.5720700122     2.8566329151     0.0247837466
   12      C       0.3810437703     3.8338881613     0.0114071334
   13      H      -1.6758315596     3.0671849146    -0.0396643588
   14      H       0.1954692091     4.8815332522    -0.1337020743
   15      H       1.4337057847     3.5537096674     0.1131815224
   16      C       0.5855479213    -2.8595738452    -0.0324449433
   17      C      -0.3573505191    -3.8228992459    -0.0273428412
   18      H       1.6047346503    -3.1200823948     0.0463260075
   19      H      -0.0737018056    -4.8563403267     0.0488596748
   20      H      -1.4207357795    -3.5294039349    -0.1353358584
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   448.1106696891 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     =     0.0000000315 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.79E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.8276220385      1.36E-01
    2    -382.2857182570      3.18E-03
    3    -382.2844282386      3.79E-03
    4    -382.2919568182      1.18E-03
    5    -382.2926821792      3.83E-04
    6    -382.2927600050      5.38E-05
    7    -382.2927615952      1.50E-05
    8    -382.2927617057      5.87E-06
    9    -382.2927617268      7.25E-07
   10    -382.2927617270      3.97E-07
   11    -382.2927617272      1.15E-07
   12    -382.2927617274      1.60E-08
   13    -382.2927617271      1.95E-08
   14    -382.2927617272      4.46E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.43 s  wall 4.46 s
 SCF   energy in the final basis set = -382.2927617272
 Total energy in the final basis set = -382.2927617272
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -1.9654296 -10.1896421  -6.9723654   1.9965857   9.4804736   8.2768026
    2   4.6244163   1.6967060  -5.1237901  -5.0332881  -2.0020549   4.5020076
    3   0.4883393   0.2566518   1.9130130  -1.0844727   0.6238718  -2.3062182
            7           8           9          10          11          12
    1  -5.4399458  -4.9317773   5.7571913   4.5238793   5.4532491  -4.5589544
    2   2.4046087  -3.3262947  -1.7404998   4.0131351  -4.0508367 -10.5053226
    3  -0.6308331  -0.7875927   0.2994820   0.9626781  -0.5230076  -0.0560272
           13          14          15          16          17          18
    1   5.4546850   0.4278838  -4.9633682  -6.1804011   5.0293918  -5.0394981
    2  -1.2972929  -4.8879041   0.3874129   3.7241014  10.6289286   1.8360316
    3   0.2680463   0.7131503  -0.5268326   0.8347386  -0.2696594  -0.4012267
           19          20
    1  -1.1748376   5.0160774
    2   4.8020378  -0.6521021
    3  -0.3685889   0.5944879
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0025362   0.0198281   0.0062339  -0.0258058   0.0090280   0.0024395
    2   0.0149736   0.0238347  -0.0095595  -0.0044873   0.0098603   0.0048622
    3  -0.0024889  -0.0014521  -0.0192241   0.0070642  -0.0063278   0.0248881
            7           8           9          10          11          12
    1  -0.0141581  -0.0041546  -0.0007551  -0.0058603   0.0085843   0.0123212
    2  -0.0048466  -0.0105848   0.0000692  -0.0152250  -0.0195127   0.0379294
    3   0.0045835   0.0050572  -0.0022049  -0.0093617   0.0056908  -0.0018886
           13          14          15          16          17          18
    1  -0.0195101   0.0095883  -0.0019330   0.0452256   0.0027507  -0.0391997
    2  -0.0058720  -0.0177556  -0.0017846  -0.0140379  -0.0288562   0.0087665
    3   0.0001189  -0.0021649   0.0022910  -0.0061638   0.0064690  -0.0019036
           19          20
    1   0.0012327  -0.0083918
    2   0.0192139   0.0130124
    3   0.0011756  -0.0041579
 Max gradient component =       4.523E-02
 RMS gradient           =       1.437E-02
 Gradient time:  CPU 0.92 s  wall 0.92 s
Time for this dynamics step: 5.4 s (CPU) 5.4 s (wall)

TIME STEP #12 (t = 275.000 a.u. = 6.65193 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2740309032    -1.3859991039    -0.0150505806
    2      C       1.3444314862    -0.4395231077    -0.0018199112
    3      C       1.0561630506     0.9083147826    -0.0264963742
    4      C      -0.2986096385     1.3959431254     0.0378612854
    5      C      -1.3488646530     0.4532811984    -0.0053415553
    6      C      -1.0699045155    -0.9283988900     0.0432910877
    7      H       2.3389016597    -0.8616965528     0.0941383558
    8      H       1.8928895571     1.5917476303     0.0976350985
    9      H      -2.3907444555     0.8084006905    -0.0546146309
   10      H      -1.8758204943    -1.6890892359    -0.1080694944
   11      C      -0.5706134181     2.8541786453     0.0267525384
   12      C       0.3821149305     3.8364794524     0.0124146964
   13      H      -1.6734451310     3.0720101367    -0.0441154534
   14      H       0.1938273957     4.8808388973    -0.1425121870
   15      H       1.4339716142     3.5543294316     0.1215825167
   16      C       0.5862641763    -2.8555220409    -0.0348332059
   17      C      -0.3568807714    -3.8253613278    -0.0301544783
   18      H       1.5963627502    -3.1205210182     0.0502003529
   19      H      -0.0715936048    -4.8591587641     0.0517982605
   20      H      -1.4221020907    -3.5363254182    -0.1449073391
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   447.8282401540 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     =     0.0000000315 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.80E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.8127329052      1.36E-01
    2    -382.2846450913      3.18E-03
    3    -382.2832443495      3.81E-03
    4    -382.2908861016      1.20E-03
    5    -382.2916275188      3.91E-04
    6    -382.2917087304      5.34E-05
    7    -382.2917103034      1.50E-05
    8    -382.2917104116      6.18E-06
    9    -382.2917104355      6.91E-07
   10    -382.2917104357      3.79E-07
   11    -382.2917104357      1.28E-07
   12    -382.2917104359      1.59E-08
   13    -382.2917104356      1.80E-08
   14    -382.2917104356      4.65E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.29 s  wall 4.29 s
 SCF   energy in the final basis set = -382.2917104356
 Total energy in the final basis set = -382.2917104356
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -1.9003972 -10.1922809  -6.9592929   1.9879225   9.5073557   8.1993073
    2   4.6492036   1.7343490  -5.0781499  -5.0676725  -1.9838116   4.4997269
    3   0.5156435   0.2621163   2.0012100  -1.1506460   0.6539512  -2.4042917
            7           8           9          10          11          12
    1  -5.4432514  -4.9198550   5.7496955   4.5402875   5.4134001  -4.5311933
    2   2.3827282  -3.3317005  -1.7715241   3.9880793  -3.9994955 -10.5528375
    3  -0.6579107  -0.8183019   0.3188113   0.9923721  -0.5734606  -0.0543818
           13          14          15          16          17          18
    1   5.4423035   0.4466990  -4.9523783  -6.2257899   4.9716633  -4.9832329
    2  -1.3514870  -4.8765484   0.4124904   3.6607067  10.6252544   1.8798172
    3   0.2998325   0.7606656  -0.5644514   0.8940450  -0.2724448  -0.4361348
           19          20
    1  -1.1701692   5.0192066
    2   4.8042433  -0.6233719
    3  -0.3952838   0.6286599
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0021447   0.0227962   0.0075256  -0.0247135   0.0054640   0.0025847
    2   0.0078030   0.0239078  -0.0105380   0.0048143   0.0055462   0.0063630
    3  -0.0027530  -0.0013779  -0.0203321   0.0076493  -0.0067142   0.0261220
            7           8           9          10          11          12
    1  -0.0143343  -0.0036767  -0.0018129  -0.0069933   0.0081620   0.0134369
    2  -0.0044621  -0.0098286   0.0009372  -0.0156231  -0.0269983   0.0423866
    3   0.0047596   0.0053489  -0.0024131  -0.0097982   0.0064418  -0.0024117
           13          14          15          16          17          18
    1  -0.0198913   0.0095927  -0.0017744   0.0554192   0.0006796  -0.0463712
    2  -0.0048578  -0.0189226  -0.0025018  -0.0070500  -0.0319127   0.0099471
    3  -0.0000859  -0.0020823   0.0024658  -0.0060047   0.0068338  -0.0025589
           19          20
    1   0.0010573  -0.0092954
    2   0.0180995   0.0128902
    3   0.0013084  -0.0043977
 Max gradient component =       5.542E-02
 RMS gradient           =       1.573E-02
 Gradient time:  CPU 0.90 s  wall 0.90 s
Time for this dynamics step: 5.2 s (CPU) 5.2 s (wall)

TIME STEP #13 (t = 300.000 a.u. = 7.25665 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2734276722    -1.3905032707    -0.0161239665
    2      C       1.3458365969    -0.4413318839    -0.0018074646
    3      C       1.0574836027     0.9078637882    -0.0271862521
    4      C      -0.2981120930     1.4007554404     0.0404893285
    5      C      -1.3524517662     0.4526133795    -0.0052927354
    6      C      -1.0718866553    -0.9281633662     0.0450285928
    7      H       2.3434948531    -0.8599538377     0.0972290427
    8      H       1.8951308913     1.5937619753     0.1006280525
    9      H      -2.3942257399     0.8115290769    -0.0572447022
   10      H      -1.8796736021    -1.6843277418    -0.1092318206
   11      C      -0.5692802306     2.8521325787     0.0286239335
   12      C       0.3829829299     3.8384298754     0.0134587236
   13      H      -1.6674777706     3.0777098867    -0.0485510819
   14      H       0.1904586602     4.8835510937    -0.1509474359
   15      H       1.4345568777     3.5553995819     0.1295396112
   16      C       0.5861425162    -2.8513636442    -0.0371306803
   17      C      -0.3564212992    -3.8273409029    -0.0330694401
   18      H       1.5963388435    -3.1227503701     0.0545353653
   19      H      -0.0696757442    -4.8652355669     0.0545013037
   20      H      -1.4217949971    -3.5455674637    -0.1536871254
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   447.5137286551 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     =     0.0000000315 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.81E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.7940044374      1.35E-01
    2    -382.2849548568      3.18E-03
    3    -382.2835350060      3.81E-03
    4    -382.2911731491      1.21E-03
    5    -382.2919290580      3.98E-04
    6    -382.2920131446      5.24E-05
    7    -382.2920146726      1.46E-05
    8    -382.2920147732      6.52E-06
    9    -382.2920147995      6.77E-07
   10    -382.2920147998      4.00E-07
   11    -382.2920147998      1.29E-07
   12    -382.2920148000      1.62E-08
   13    -382.2920147998      1.87E-08
   14    -382.2920147998      4.66E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.28 s  wall 4.29 s
 SCF   energy in the final basis set = -382.2920147998
 Total energy in the final basis set = -382.2920147998
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -1.8270305 -10.1734106  -6.9581864   1.9749204   9.5407081   8.1149379
    2   4.6763582   1.7854863  -5.0198420  -5.0993361  -1.9714886   4.5143152
    3   0.5395802   0.2642275   2.0697468  -1.2099057   0.6787115  -2.4782542
            7           8           9          10          11          12
    1  -5.4643044  -4.9096379   5.7409095   4.5560982   5.3940612  -4.5120163
    2   2.3457588  -3.3495529  -1.8021689   3.9490951  -3.9455811 -10.5740543
    3  -0.6784144  -0.8398731   0.3360582   1.0095981  -0.6228622  -0.0528721
           13          14          15          16          17          18
    1   5.4166628   0.4748391  -4.9439617  -6.2197637   4.9130265  -4.9764731
    2  -1.4123955  -4.8794814   0.4325517   3.5837951  10.5903603   1.9315615
    3   0.3323449   0.8052882  -0.5997078   0.9510053  -0.2694860  -0.4726276
           19          20
    1  -1.1577638   5.0163847
    2   4.8221154  -0.5774969
    3  -0.4204247   0.6578672
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0018568   0.0237069   0.0077884  -0.0230898   0.0014207   0.0014436
    2   0.0004129   0.0238513  -0.0119262   0.0138450   0.0014171   0.0060814
    3  -0.0030229  -0.0014262  -0.0213790   0.0081931  -0.0070883   0.0268399
            7           8           9          10          11          12
    1  -0.0126904  -0.0023210  -0.0025657  -0.0066289   0.0058724   0.0145568
    2  -0.0045393  -0.0081504   0.0017050  -0.0143436  -0.0332604   0.0423642
    3   0.0050463   0.0057187  -0.0025992  -0.0098455   0.0070423  -0.0024118
           13          14          15          16          17          18
    1  -0.0179404   0.0088220  -0.0014636   0.0554068  -0.0029092  -0.0442729
    2  -0.0041489  -0.0163824  -0.0032323   0.0019611  -0.0303449   0.0088100
    3  -0.0001697  -0.0025290   0.0026475  -0.0065165   0.0066972  -0.0024686
           19          20
    1   0.0015015  -0.0084938
    2   0.0138710   0.0120093
    3   0.0016836  -0.0044118
 Max gradient component =       5.541E-02
 RMS gradient           =       1.558E-02
 Gradient time:  CPU 0.90 s  wall 0.90 s
Time for this dynamics step: 5.2 s (CPU) 5.2 s (wall)

TIME STEP #14 (t = 325.000 a.u. = 7.86137 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2727963678    -1.3950136811    -0.0171516469
    2      C       1.3468832692    -0.4435012825    -0.0017734545
    3      C       1.0586863981     0.9075931126    -0.0275528883
    4      C      -0.2972654398     1.4053584244     0.0429934958
    5      C      -1.3560603599     0.4519241342    -0.0051367428
    6      C      -1.0738906216    -0.9280197906     0.0463602900
    7      H       2.3503726365    -0.8573939305     0.0994112688
    8      H       1.8977900614     1.5972436050     0.1025914873
    9      H      -2.3972451305     0.8143505245    -0.0594068516
   10      H      -1.8823333402    -1.6769840423    -0.1086216983
   11      C      -0.5680358307     2.8505893954     0.0303888522
   12      C       0.3836308372     3.8397397692     0.0145392157
   13      H      -1.6582806838     3.0841565408    -0.0529561654
   14      H       0.1855017410     4.8892125386    -0.1589273967
   15      H       1.4354056260     3.5570516210     0.1370200972
   16      C       0.5851831287    -2.8472348982    -0.0393296280
   17      C      -0.3559178417    -3.8288616756    -0.0360856604
   18      H       1.6042851901    -3.1265657434     0.0593147826
   19      H      -0.0680281897    -4.8738094963     0.0569012539
   20      H      -1.4199587967    -3.5569714816    -0.1616726828
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   447.1789105366 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     =     0.0000000315 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.83E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.7726277681      1.35E-01
    2    -382.2862262530      3.17E-03
    3    -382.2848528477      3.79E-03
    4    -382.2924093170      1.22E-03
    5    -382.2931759517      4.03E-04
    6    -382.2932623014      5.09E-05
    7    -382.2932637660      1.40E-05
    8    -382.2932638539      6.86E-06
    9    -382.2932638828      6.82E-07
   10    -382.2932638829      4.57E-07
   11    -382.2932638832      1.17E-07
   12    -382.2932638833      1.73E-08
   13    -382.2932638832      2.17E-08
   14    -382.2932638834      4.48E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.37 s  wall 4.37 s
 SCF   energy in the final basis set = -382.2932638834
 Total energy in the final basis set = -382.2932638834
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -1.7483888 -10.1354662  -6.9704248   1.9585082   9.5803017   8.0263779
    2   4.7051478   1.8489809  -4.9519444  -5.1269466  -1.9660983   4.5454703
    3   0.5601734   0.2627641   2.1180634  -1.2621394   0.6980765  -2.5275786
            7           8           9          10          11          12
    1  -5.5009544  -4.9004628   5.7308572   4.5713500   5.3948177  -4.5009133
    2   2.2943966  -3.3775507  -1.8309108   3.8967570  -3.8895737 -10.5705665
    3  -0.6920577  -0.8519454   0.3511282   1.0141489  -0.6710466  -0.0512502
           13          14          15          16          17          18
    1   5.3782636   0.5107218  -4.9381652  -6.1653909   4.8549838  -5.0164450
    2  -1.4786463  -4.8943132   0.4461499   3.4970005  10.5288381   1.9872994
    3   0.3654851   0.8464932  -0.6324004   1.0045801  -0.2609221  -0.5100887
           19          20
    1  -1.1377810   5.0082103
    2   4.8514135  -0.5149034
    3  -0.4436486   0.6821648
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0017169   0.0227679   0.0073014  -0.0210418  -0.0030611  -0.0009421
    2  -0.0070420   0.0235309  -0.0134468   0.0222979  -0.0023383   0.0040731
    3  -0.0032943  -0.0015830  -0.0223186   0.0086858  -0.0074522   0.0270344
            7           8           9          10          11          12
    1  -0.0094687  -0.0003674  -0.0029263  -0.0048240   0.0018852   0.0156320
    2  -0.0049699  -0.0058080   0.0023147  -0.0114877  -0.0380563   0.0383687
    3   0.0054299   0.0061253  -0.0027558  -0.0095007   0.0074569  -0.0018816
           13          14          15          16          17          18
    1  -0.0138178   0.0073658  -0.0010600   0.0459940  -0.0076505  -0.0336985
    2  -0.0037884  -0.0107331  -0.0039272   0.0127585  -0.0250644   0.0054524
    3  -0.0001029  -0.0034995   0.0028279  -0.0077858   0.0060856  -0.0015399
           19          20
    1   0.0023456  -0.0061508
    2   0.0074130   0.0104528
    3   0.0022649  -0.0041963
 Max gradient component =       4.599E-02
 RMS gradient           =       1.431E-02
 Gradient time:  CPU 0.91 s  wall 0.91 s
Time for this dynamics step: 5.3 s (CPU) 5.3 s (wall)

TIME STEP #15 (t = 350.000 a.u. = 8.46610 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2721391038    -1.3994176198    -0.0181295182
    2      C       1.3475857005    -0.4460264590    -0.0017155095
    3      C       1.0597787994     0.9075257472    -0.0275820766
    4      C      -0.2961006435     1.4096242734     0.0453663379
    5      C      -1.3596226715     0.4512702437    -0.0048680767
    6      C      -1.0758803441    -0.9279377990     0.0472832380
    7      H       2.3589550254    -0.8539393192     0.1006159709
    8      H       1.9005153722     1.6017708248     0.1034522166
    9      H      -2.3997377213     0.8167552723    -0.0610728886
   10      H      -1.8841246416    -1.6675722621    -0.1063012139
   11      C      -0.5668199350     2.8496216069     0.0320410259
   12      C       0.3840423954     3.8404695437     0.0156481568
   13      H      -1.6465960362     3.0912852109    -0.0573427207
   14      H       0.1792187967     4.8968062093    -0.1662773511
   15      H       1.4364452091     3.5594106517     0.1439914983
   16      C       0.5835283307    -2.8432990556    -0.0414108580
   17      C      -0.3552987116    -3.8300034856    -0.0391938924
   18      H       1.6182981202    -3.1313626847     0.0643714132
   19      H      -0.0668029063    -4.8837179539     0.0588934685
   20      H      -1.4170153002    -3.5702572683    -0.1689027954
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   446.8433542192 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     =     0.0000000315 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.84E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.7507532647      1.34E-01
    2    -382.2874043266      3.16E-03
    3    -382.2861013326      3.77E-03
    4    -382.2935580892      1.22E-03
    5    -382.2943297895      4.07E-04
    6    -382.2944178259      4.90E-05
    7    -382.2944192158      1.31E-05
    8    -382.2944192870      7.18E-06
    9    -382.2944193185      7.04E-07
   10    -382.2944193185      5.27E-07
   11    -382.2944193187      9.92E-08
   12    -382.2944193188      2.00E-08
   13    -382.2944193188      2.82E-08
   14    -382.2944193189      3.98E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.48 s  wall 4.48 s
 SCF   energy in the final basis set = -382.2944193189
 Total energy in the final basis set = -382.2944193189
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -1.6672348 -10.0828799  -6.9973412   1.9397706   9.6255141   7.9358766
    2   4.7347584   1.9235053  -4.8780580  -5.1491484  -1.9683059   4.5915407
    3   0.5774329   0.2574380   2.1458546  -1.3072905   0.7119687  -2.5518478
            7           8           9          10          11          12
    1  -5.5492703  -4.8911735   5.7198511   4.5867539   5.4138527  -4.4963020
    2   2.2295147  -3.4126964  -1.8564096   3.8324160  -3.8315632 -10.5474035
    3  -0.6985614  -0.8542441   0.3639570   1.0058522  -0.7179244  -0.0489061
           13          14          15          16          17          18
    1   5.3286047   0.5520253  -4.9350437  -6.0803713   4.7980496  -5.0867323
    2  -1.5491481  -4.9160046   0.4521393   3.4075158  10.4475088   2.0403411
    3   0.3991699   0.8834309  -0.6623268   1.0527068  -0.2471812  -0.5468011
           19          20
    1  -1.1102730   4.9963236
    2   4.8860386  -0.4365411
    3  -0.4644687   0.7017412
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0017299   0.0204607   0.0064335  -0.0186706  -0.0078917  -0.0043749
    2  -0.0143476   0.0227235  -0.0147471   0.0298926  -0.0055935   0.0005877
    3  -0.0035591  -0.0017988  -0.0230862   0.0091191  -0.0078022   0.0267435
            7           8           9          10          11          12
    1  -0.0051686   0.0018141  -0.0028659  -0.0017927  -0.0034322   0.0164912
    2  -0.0055428  -0.0031412   0.0027292  -0.0073241  -0.0412300   0.0315868
    3   0.0058619   0.0065049  -0.0028788  -0.0088073   0.0076703  -0.0009601
           13          14          15          16          17          18
    1  -0.0079000   0.0054435  -0.0006098   0.0305918  -0.0129500  -0.0179224
    2  -0.0037728  -0.0032122  -0.0045390   0.0243770  -0.0175083   0.0007054
    3   0.0001251  -0.0048422   0.0029978  -0.0096067   0.0051187   0.0000236
           19          20
    1   0.0032641  -0.0026501
    2  -0.0000153   0.0083717
    3   0.0029585  -0.0037820
 Max gradient component =       4.123E-02
 RMS gradient           =       1.306E-02
 Gradient time:  CPU 0.92 s  wall 0.92 s
Time for this dynamics step: 5.4 s (CPU) 5.4 s (wall)

TIME STEP #16 (t = 375.000 a.u. = 9.07082 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2714556844    -1.4036046290    -0.0190535777
    2      C       1.3479787744    -0.4488952053    -0.0016303681
    3      C       1.0607739295     0.9076813524    -0.0272622117
    4      C      -0.2946535555     1.4134381593     0.0476013028
    5      C      -1.3630656644     0.4507009245    -0.0044814453
    6      C      -1.0778039206    -0.9278646929     0.0478018361
    7      H       2.3684678905    -0.8494868602     0.1007653811
    8      H       1.9029140951     1.6068635438     0.1031419028
    9      H      -2.4017143802     0.8186686890    -0.0622206634
   10      H      -1.8855932056    -1.6568419507    -0.1023951950
   11      C      -0.5655521457     2.8492771994     0.0335772278
   12      C       0.3842046130     3.8407217386     0.0167716144
   13      H      -1.6334891925     3.0990930787    -0.0617517917
   14      H       0.1719558920     4.9049781555    -0.1727555839
   15      H       1.4375945775     3.5625868113     0.1504232160
   16      C       0.5814109977    -2.8397317835    -0.0433468383
   17      C      -0.3544837833    -3.8308805771    -0.0423795169
   18      H       1.6355375377    -3.1362866218     0.0694237925
   19      H      -0.0661652442    -4.8936236568     0.0603530760
   20      H      -1.4135947251    -3.5850501784    -0.1754520478
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   446.5282297399 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     =     0.0000000316 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.85E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.7308013332      1.34E-01
    2    -382.2875896654      3.16E-03
    3    -382.2863414960      3.76E-03
    4    -382.2937357132      1.22E-03
    5    -382.2945059975      4.09E-04
    6    -382.2945952185      4.69E-05
    7    -382.2945965310      1.18E-05
    8    -382.2945965825      7.44E-06
    9    -382.2945966158      7.28E-07
   10    -382.2945966161      5.82E-07
   11    -382.2945966163      8.11E-08
   12    -382.2945966164      1.13E-07
   13    -382.2945966162      2.21E-08
   14    -382.2945966160      4.80E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.42 s  wall 4.42 s
 SCF   energy in the final basis set = -382.2945966160
 Total energy in the final basis set = -382.2945966160
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -1.5859164 -10.0211677  -7.0398267   1.9198713   9.6752725   7.8448250
    2   4.7643778   2.0075250  -4.8018012  -5.1646601  -1.9784667   4.6493375
    3   0.5913568   0.2479658   2.1530724  -1.3453456   0.7203100  -2.5508796
            7           8           9          10          11          12
    1  -5.6044307  -4.8805218   5.7084905   4.6038806   5.4475162  -4.4961727
    2   2.1522374  -3.4518245  -1.8775434   3.7586454  -3.7714558 -10.5109429
    3  -0.6977075  -0.8466146   0.3745048   0.9846884  -0.7634827  -0.0451222
           13          14          15          16          17          18
    1   5.2706883   0.5962487  -4.9346387  -5.9870267   4.7415371  -5.1664504
    2  -1.6230377  -4.9387374   0.4497263   3.3232577  10.3536560   2.0838741
    3   0.4333595   0.9151800  -0.6893042   1.0930606  -0.2288824  -0.5806703
           19          20
    1  -1.0754694   4.9832909
    2   4.9198688  -0.3440364
    3  -0.4824153   0.7169262
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0018690   0.0174118   0.0055597  -0.0160669  -0.0129304  -0.0084649
    2  -0.0212420   0.0211882  -0.0154738   0.0363894  -0.0082858  -0.0039130
    3  -0.0038053  -0.0020038  -0.0236149   0.0094861  -0.0081291   0.0260545
            7           8           9          10          11          12
    1  -0.0004216   0.0038449  -0.0024172   0.0020578  -0.0094518   0.0169000
    2  -0.0060103  -0.0005046   0.0029351  -0.0023110  -0.0427368   0.0234471
    3   0.0062740   0.0067889  -0.0029684  -0.0078601   0.0076980   0.0001276
           13          14          15          16          17          18
    1  -0.0008329   0.0033376  -0.0001477   0.0133501  -0.0180480  -0.0009030
    2  -0.0040271   0.0047307  -0.0050288   0.0355585  -0.0092160  -0.0043254
    3   0.0004955  -0.0063201   0.0031484  -0.0116085   0.0039774   0.0018476
           19          20
    1   0.0039345   0.0014193
    2  -0.0071484   0.0059742
    3   0.0036473  -0.0032352
 Max gradient component =       4.274E-02
 RMS gradient           =       1.298E-02
 Gradient time:  CPU 0.87 s  wall 0.87 s
Time for this dynamics step: 5.3 s (CPU) 5.3 s (wall)

TIME STEP #17 (t = 400.000 a.u. = 9.67554 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2707440071    -1.4074704684    -0.0199201028
    2      C       1.3481085899    -0.4520843079    -0.0015149296
    3      C       1.0616849994     0.9080709154    -0.0265852997
    4      C      -0.2929635428     1.4167018527     0.0496928416
    5      C      -1.3663131547     0.4502568837    -0.0039719055
    6      C      -1.0795995111    -0.9277324234     0.0479265011
    7      H       2.3780566546    -0.8439523955     0.0997853147
    8      H       1.9046206396     1.6120470998     0.1016094191
    9      H      -2.4032558871     0.8200537107    -0.0628340576
   10      H      -1.8874322190    -1.6456955925    -0.0970741612
   11      C      -0.5641414488     2.8495789546     0.0349970391
   12      C       0.3841113094     3.8406194232     0.0178931423
   13      H      -1.6202323975     3.1076259226    -0.0662500659
   14      H       0.1640921378     4.9122984619    -0.1780960336
   15      H       1.4387705408     3.5666682869     0.1562881367
   16      C       0.5790918166    -2.8367021414    -0.0451073027
   17      C      -0.3533959763    -3.8316183259    -0.0456252775
   18      H       1.6529395144    -3.1404318860     0.0741435482
   19      H      -0.0662358888    -4.9022424591     0.0611560775
   20      H      -1.4104296536    -3.6009185932    -0.1814188861
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   446.2505310401 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     =     0.0000000316 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.86E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.7147469592      1.34E-01
    2    -382.2866053530      3.16E-03
    3    -382.2853723432      3.76E-03
    4    -382.2927720250      1.22E-03
    5    -382.2935348910      4.11E-04
    6    -382.2936248231      4.48E-05
    7    -382.2936260683      1.01E-05
    8    -382.2936261005      7.40E-06
    9    -382.2936261332      7.32E-07
   10    -382.2936261332      6.16E-07
   11    -382.2936261334      6.71E-08
   12    -382.2936261334      9.78E-08
   13    -382.2936261333      1.77E-08
   14    -382.2936261332      4.50E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.28 s  wall 4.28 s
 SCF   energy in the final basis set = -382.2936261332
 Total energy in the final basis set = -382.2936261332
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -1.5063570  -9.9559424  -7.0980620   1.8999808   9.7280369   7.7534284
    2   4.7933555   2.0992883  -4.7264224  -5.1724005  -1.9966762   4.7140914
    3   0.6019500   0.2341382   2.1399014  -1.3763215   0.7230315  -2.5248710
            7           8           9          10          11          12
    1  -5.6616366  -4.8674859   5.6976291   4.6252414   5.4901181  -4.4987518
    2   2.0639956  -3.4920395  -1.8934316   3.6795403  -3.7091565 -10.4670002
    3  -0.6893856  -0.8290357   0.3827477   0.9509247  -0.8077832  -0.0393405
           13          14          15          16          17          18
    1   5.2093285   0.6412333  -4.9369247  -5.9028467   4.6837204  -5.2390209
    2  -1.6996070  -4.9575581   0.4384691   3.2502371  10.2538102   2.1132331
    3   0.4680928   0.9410027  -0.7131849   1.1239019  -0.2067123  -0.6100818
           19          20
    1  -1.0339816   4.9722927
    2   4.9480444  -0.2397731
    3  -0.4971578   0.7281835
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0020890   0.0142567   0.0049968  -0.0133099  -0.0179896  -0.0126073
    2  -0.0274432   0.0187354  -0.0153355   0.0416002  -0.0104122  -0.0087585
    3  -0.0040182  -0.0021286  -0.0238503   0.0097812  -0.0084186   0.0251013
            7           8           9          10          11          12
    1   0.0041388   0.0054019  -0.0016697   0.0061060  -0.0152552   0.0166327
    2  -0.0061511   0.0017885   0.0029427   0.0029048  -0.0426617   0.0152279
    3   0.0065971   0.0069192  -0.0030287  -0.0068001   0.0075973   0.0011478
           13          14          15          16          17          18
    1   0.0064468   0.0013216   0.0002976  -0.0024615  -0.0220978   0.0142750
    2  -0.0043857   0.0118138  -0.0053665   0.0452146  -0.0015130  -0.0087258
    3   0.0009484  -0.0076885   0.0032716  -0.0134413   0.0028664   0.0035737
           19          20
    1   0.0041128   0.0053154
    2  -0.0129673   0.0034928
    3   0.0042227  -0.0026525
 Max gradient component =       4.521E-02
 RMS gradient           =       1.415E-02
 Gradient time:  CPU 0.90 s  wall 0.90 s
Time for this dynamics step: 5.2 s (CPU) 5.2 s (wall)

TIME STEP #18 (t = 425.000 a.u. = 10.28026 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2700007456    -1.4109213776    -0.0207258736
    2      C       1.3480228506    -0.4555566812    -0.0013673080
    3      C       1.0625205194     0.9086923452    -0.0255477809
    4      C      -0.2910722899     1.4193365684     0.0516364927
    5      C      -1.3692886503     0.4499702714    -0.0033350808
    6      C      -1.0812044845    -0.9274677290     0.0476716455
    7      H       2.3869003361    -0.8373105796     0.0976175993
    8      H       1.9053547074     1.6169086822     0.0988313073
    9      H      -2.4044967982     0.8209089751    -0.0629022164
   10      H      -1.8903704708    -1.6350721685    -0.0905289421
   11      C      -0.5625000996     2.8505257368     0.0363019821
   12      C       0.3837665259     3.8402868686     0.0189973159
   13      H      -1.6081361969     3.1169483127    -0.0709190747
   14      H       0.1559904618     4.9174919779    -0.1820523559
   15      H       1.4398929252     3.5717158656     0.1615640862
   16      C       0.5768098524    -2.8343561246    -0.0466645399
   17      C      -0.3519740591    -3.8323331990    -0.0489143769
   18      H       1.6677716202    -3.1430062756     0.0782199478
   19      H      -0.0670469345    -4.9085268176     0.0611988829
   20      H      -1.4082214828    -3.6174158092    -0.1869082157
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   446.0204689538 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     =     0.0000000316 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.87E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.7037320963      1.34E-01
    2    -382.2850060918      3.17E-03
    3    -382.2837435955      3.77E-03
    4    -382.2912191353      1.21E-03
    5    -382.2919698572      4.11E-04
    6    -382.2920599622      4.33E-05
    7    -382.2920611629      8.26E-06
    8    -382.2920611830      6.61E-06
    9    -382.2920612095      6.80E-07
   10    -382.2920612096      6.24E-07
   11    -382.2920612099      5.95E-08
   12    -382.2920612097      9.59E-08
   13    -382.2920612096      1.25E-08
   14    -382.2920612097      4.72E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.30 s  wall 4.30 s
 SCF   energy in the final basis set = -382.2920612097
 Total energy in the final basis set = -382.2920612097
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -1.4300529  -9.8921543  -7.1714170   1.8812084   9.7818360   7.6608408
    2   4.8212973   2.1968551  -4.6545896  -5.1716194  -2.0228241   4.7798087
    3   0.6092496   0.2158581   2.1067136  -1.4002536   0.7200959  -2.4744840
            7           8           9          10          11          12
    1  -5.7167667  -4.8514475   5.6883048   4.6539781   5.5343847  -4.5029463
    2   1.9665228  -3.5309820  -1.9034498   3.6005315  -3.6447691 -10.4198413
    3  -0.6736079  -0.8016125   0.3886651   0.9051822  -0.8509280  -0.0313019
           13          14          15          16          17          18
    1   5.1508248   0.6854563  -4.9417616  -5.8368195   4.6224971  -5.2956269
    2  -1.7781602  -4.9691272   0.4182445   3.1917159  10.1532916   2.1265201
    3   0.5034906   0.9604634  -0.7338651   1.1444350  -0.1813125  -0.6342978
           19          20
    1  -0.9868771   4.9665390
    2   4.9673896  -0.1268144
    3  -0.5085542   0.7360639
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0023374   0.0115392   0.0049665  -0.0104688  -0.0228445  -0.0160247
    2  -0.0326817   0.0152707  -0.0141418   0.0453951  -0.0120166  -0.0131361
    3  -0.0041827  -0.0021188  -0.0237593   0.0099997  -0.0086528   0.0240421
            7           8           9          10          11          12
    1   0.0079728   0.0062551  -0.0007595   0.0095589  -0.0197125   0.0155235
    2  -0.0058110   0.0035005   0.0027837   0.0075524  -0.0412144   0.0078585
    3   0.0067767   0.0068584  -0.0030675  -0.0057914   0.0074708   0.0019127
           13          14          15          16          17          18
    1   0.0127945  -0.0003859   0.0006980  -0.0150031  -0.0242830   0.0259161
    2  -0.0045982   0.0171159  -0.0055301   0.0526307   0.0046381  -0.0119655
    3   0.0013785  -0.0087494   0.0033603  -0.0148838   0.0019803   0.0049682
           19          20
    1   0.0036591   0.0082609
    2  -0.0167877   0.0011376
    3   0.0046028  -0.0021448
 Max gradient component =       5.263E-02
 RMS gradient           =       1.572E-02
 Gradient time:  CPU 0.90 s  wall 0.90 s
Time for this dynamics step: 5.2 s (CPU) 5.2 s (wall)

TIME STEP #19 (t = 450.000 a.u. = 10.88498 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2692221430    -1.4138781529    -0.0214684037
    2      C       1.3477626438    -0.4592599414    -0.0011876507
    3      C       1.0632809478     0.9095275937    -0.0241510314
    4      C      -0.2890227528     1.4212849293     0.0534289526
    5      C      -1.3719187470     0.4498653452    -0.0025674298
    6      C      -1.0825671709    -0.9270044220     0.0470532830
    7      H       2.3943087023    -0.8296226409     0.0942299085
    8      H       1.9049627048     1.6211400823     0.0948185075
    9      H      -2.4056009712     0.8212630970    -0.0624181446
   10      H      -1.8950295586    -1.6258083764    -0.0829411315
   11      C      -0.5605607053     2.8520956641     0.0374939703
   12      C       0.3831870332     3.8398354971     0.0200725706
   13      H      -1.5983433327     3.1270984976    -0.0758362524
   14      H       0.1479582552     4.9196042045    -0.1844335650
   15      H       1.4408896592     3.5777590077     0.1662351012
   16      C       0.5747547286    -2.8328058620    -0.0479967411
   17      C      -0.3501849929    -3.8331181982    -0.0522334179
   18      H       1.6779381646    -3.1434265677     0.0814019488
   19      H      -0.0685167193    -4.9117889685     0.0604130763
   20      H      -1.4075004825    -3.6341178165    -0.1920114293
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   445.8422033305 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     =     0.0000000316 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.87E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.6981164783      1.34E-01
    2    -382.2836811765      3.18E-03
    3    -382.2823543319      3.80E-03
    4    -382.2899582246      1.20E-03
    5    -382.2906934170      4.10E-04
    6    -382.2907829999      4.26E-05
    7    -382.2907841829      6.88E-06
    8    -382.2907842007      5.15E-06
    9    -382.2907842182      4.83E-07
   10    -382.2907842185      4.23E-07
   11    -382.2907842185      6.40E-08
   12    -382.2907842185      1.20E-07
   13    -382.2907842184      8.47E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.12 s  wall 4.12 s
 SCF   energy in the final basis set = -382.2907842184
 Total energy in the final basis set = -382.2907842184
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -1.3580975  -9.8336898  -7.2584713   1.8645203   9.8343672   7.5659708
    2   4.8480312   2.2981567  -4.5883231  -5.1620061  -2.0566407   4.8402040
    3   0.6133433   0.1931390   2.0540224  -1.4171889   0.7115306  -2.4008136
            7           8           9          10          11          12
    1  -5.7666807  -4.8322523   5.6816298   4.6930017   5.5728110  -4.5084973
    2   1.8618101  -3.5669324  -1.9072327   3.5275378  -3.5788693 -10.3721290
    3  -0.6504912  -0.7645581   0.3922261   0.8483826  -0.8929621  -0.0210272
           13          14          15          16          17          18
    1   5.1017716   0.7280718  -4.9488765  -5.7910057   4.5564143  -5.3337861
    2  -1.8577743  -4.9715978   0.3891988   3.1489536  10.0562904   2.1238062
    3   0.5396893   0.9733890  -0.7512863   1.1546188  -0.1531879  -0.6533088
           19          20
    1  -0.9356796   4.9684781
    2   4.9762020  -0.0086855
    3  -0.5166326   0.7411157
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0025648   0.0096578   0.0055818  -0.0076041  -0.0272515  -0.0179136
    2  -0.0367269   0.0108089  -0.0118201   0.0477024  -0.0131722  -0.0162442
    3  -0.0042855  -0.0019444  -0.0233335   0.0101376  -0.0088132   0.0230175
            7           8           9          10          11          12
    1   0.0106843   0.0062816   0.0001487   0.0115960  -0.0217094   0.0134848
    2  -0.0049161   0.0044861   0.0025059   0.0108825  -0.0386822   0.0019098
    3   0.0067805   0.0065940  -0.0030948  -0.0049771   0.0074505   0.0022993
           13          14          15          16          17          18
    1   0.0170799  -0.0016324   0.0010222  -0.0235498  -0.0239823   0.0333946
    2  -0.0043770   0.0200837  -0.0055060   0.0574273   0.0086604  -0.0138376
    3   0.0016507  -0.0093698   0.0034084  -0.0158336   0.0014723   0.0059158
           19          20
    1   0.0025298   0.0096166
    2  -0.0182343  -0.0009503
    3   0.0047362  -0.0018110
 Max gradient component =       5.743E-02
 RMS gradient           =       1.686E-02
 Gradient time:  CPU 0.87 s  wall 0.87 s
Time for this dynamics step: 5.0 s (CPU) 5.0 s (wall)

TIME STEP #20 (t = 475.000 a.u. = 11.48970 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2684047621    -1.4162796331    -0.0221461382
    2      C       1.3473564147    -0.4631266276    -0.0009785954
    3      C       1.0639569813     0.9105415579    -0.0224014892
    4      C      -0.2868582452     1.4225120504     0.0550681356
    5      C      -1.3741368122     0.4499595767    -0.0016665273
    6      C      -1.0836590107    -0.9262955090     0.0460869052
    7      H       2.3997936157    -0.8210496878     0.0896215542
    8      H       1.9034398470     1.6245638670     0.0896186131
    9      H      -2.4067319168     0.8211660947    -0.0613769290
   10      H      -1.9017762214    -1.6185037101    -0.0744573174
   11      C      -0.5582930743     2.8542504505     0.0385733099
   12      C       0.3824036554     3.8393552499     0.0211130602
   13      H      -1.5916252928     3.1380366519    -0.0810505950
   14      H       0.1402199303     4.9181008609    -0.1851279687
   15      H       1.4417023770     3.5847933666     0.1702925212
   16      C       0.5730556679    -2.8321238761    -0.0490895449
   17      C      -0.3480333240    -3.8340341390    -0.0555747200
   18      H       1.6820928283    -3.1413557377     0.0835189595
   19      H      -0.0704419373    -4.9117684743     0.0587746362
   20      H      -1.4085107229    -3.6506487468    -0.1967886094
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   445.7163450726 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     =     0.0000000317 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.88E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.6978020908      1.34E-01
    2    -382.2833594110      3.20E-03
    3    -382.2819501685      3.83E-03
    4    -382.2897094358      1.18E-03
    5    -382.2904266712      4.07E-04
    6    -382.2905148862      4.26E-05
    7    -382.2905160760      6.62E-06
    8    -382.2905160921      4.99E-06
    9    -382.2905161089      6.07E-07
   10    -382.2905161089      5.62E-07
   11    -382.2905161090      5.13E-08
   12    -382.2905161093      9.00E-08
   13    -382.2905161090      9.29E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.06 s  wall 4.06 s
 SCF   energy in the final basis set = -382.2905161090
 Total energy in the final basis set = -382.2905161090
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -1.2912748  -9.7832695  -7.3570800   1.8506298   9.8831613   7.4687544
    2   4.8734766   2.4010418  -4.5289991  -5.1437448  -2.0977233   4.8900638
    3   0.6143736   0.1660818   1.9824534  -1.4271856   0.6974618  -2.3052540
            7           8           9          10          11          12
    1  -5.8092503  -4.8102143   5.6786437   4.7437735   5.5996123  -4.5158998
    2   1.7520676  -3.5988151  -1.9046613   3.4656430  -3.5128184 -10.3253521
    3  -0.6202223  -0.7181825   0.3933747   0.7815996  -0.9337179  -0.0087068
           13          14          15          16          17          18
    1   5.0672780   0.7687915  -4.9578780  -5.7641725   4.4857112  -5.3540062
    2  -1.9370243  -4.9640788   0.3516982   3.1224983   9.9661125   2.1058711
    3   0.5767029   0.9797441  -0.7654321   1.1547293  -0.1226349  -0.6674234
           19          20
    1  -0.8823690   4.9790588
    2   4.9738466   0.1108979
    3  -0.5215430   0.7437814
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0027348   0.0088496   0.0068457  -0.0047677  -0.0309724  -0.0176748
    2  -0.0394084   0.0054648  -0.0084185   0.0485036  -0.0139597  -0.0175019
    3  -0.0043180  -0.0016004  -0.0225885   0.0101917  -0.0088837   0.0221002
            7           8           9          10          11          12
    1   0.0120346   0.0054677   0.0008854   0.0115970  -0.0204740   0.0105050
    2  -0.0034676   0.0046972   0.0021640   0.0123647  -0.0353420  -0.0023204
    3   0.0066005   0.0061380  -0.0031204  -0.0044286   0.0076601   0.0022442
           13          14          15          16          17          18
    1   0.0185063  -0.0023223   0.0012362  -0.0279299  -0.0209383   0.0366006
    2  -0.0034885   0.0204528  -0.0052880   0.0594339   0.0103301  -0.0143094
    3   0.0016377  -0.0094765   0.0034108  -0.0162516   0.0014267   0.0063659
           19          20
    1   0.0007586   0.0090577
    2  -0.0171853  -0.0027215
    3   0.0046012  -0.0017095
 Max gradient component =       5.943E-02
 RMS gradient           =       1.714E-02
 Gradient time:  CPU 0.90 s  wall 0.90 s
Time for this dynamics step: 5.0 s (CPU) 5.0 s (wall)

TIME STEP #21 (t = 500.000 a.u. = 12.09442 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2675460320    -1.4180852750    -0.0227585864
    2      C       1.3468163836    -0.4670759388    -0.0007453435
    3      C       1.0645295100     0.9116828062    -0.0203104186
    4      C      -0.2846216521     1.4230058172     0.0565532238
    5      C      -1.3758865873     0.4502648734    -0.0006313075
    6      C      -1.0844836152    -0.9253219747     0.0447863813
    7      H       2.4031119916    -0.8118524873     0.0838249395
    8      H       1.9009326660     1.6271420303     0.0833137217
    9      H      -2.4080222588     0.8206795162    -0.0597739666
   10      H      -1.9106106434    -1.6134250043    -0.0651762345
   11      C      -0.5557158847     2.8569395934     0.0395368316
   12      C       0.3814614464     3.8389100860     0.0221196186
   13      H      -1.5882388521     3.1496028273    -0.0865597604
   14      H       0.1328996699     4.9129154935    -0.1841163665
   15      H       1.4422925495     3.5927796958     0.1737359029
   16      C       0.5717788956    -2.8323405062    -0.0499366311
   17      C      -0.3455650774    -3.8351062671    -0.0589375936
   18      H       1.6796584522    -3.1367088465     0.0844899504
   19      H      -0.0725037259    -4.9086541899     0.0563078662
   20      H      -1.4111515810    -3.6666897361    -0.2012580402
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   445.6422769269 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     =     0.0000000317 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.88E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.7025559160      1.34E-01
    2    -382.2842551957      3.21E-03
    3    -382.2827632110      3.87E-03
    4    -382.2906812025      1.17E-03
    5    -382.2913786896      4.02E-04
    6    -382.2914646724      4.33E-05
    7    -382.2914658898      7.35E-06
    8    -382.2914659042      6.17E-06
    9    -382.2914659283      7.34E-07
   10    -382.2914659286      5.84E-07
   11    -382.2914659287      4.01E-08
   12    -382.2914659285      5.66E-08
   13    -382.2914659286      1.06E-08
   14    -382.2914659287      3.74E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.28 s  wall 4.28 s
 SCF   energy in the final basis set = -382.2914659287
 Total energy in the final basis set = -382.2914659287
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -1.2302143  -9.7424914  -7.4644230   1.8398785   9.9258041   7.3712804
    2   4.8975019   2.5032691  -4.4773638  -5.1175060  -2.1455366   4.9264901
    3   0.6125247   0.1348516   1.8927423  -1.4303197   0.6781374  -2.1893456
            7           8           9          10          11          12
    1  -5.8432749  -4.7861177   5.6801483   4.8052820   5.6124231  -4.5261958
    2   1.6397339  -3.6261666  -1.8958374   3.4178522  -3.4489426 -10.2802531
    3  -0.5830309  -0.6628978   0.3920208   0.7059114  -0.9726701   0.0054093
           13          14          15          16          17          18
    1   5.0493944   0.8077249  -4.9682947  -5.7549454   4.4129650  -5.3569099
    2  -2.0138374  -4.9461774   0.3062951   3.1131746   9.8852851   2.0732305
    3   0.6142779   0.9795231  -0.7763221   1.1449639  -0.0896939  -0.6768869
           19          20
    1  -0.8294228   4.9973893
    2   4.9605200   0.2282683
    3  -0.5235232   0.7443277
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0028343   0.0091914   0.0086533  -0.0020024  -0.0338029  -0.0151334
    2  -0.0406311  -0.0005652  -0.0041016   0.0478264  -0.0144473  -0.0167257
    3  -0.0042769  -0.0011050  -0.0215607   0.0101595  -0.0088536   0.0212666
            7           8           9          10          11          12
    1   0.0119415   0.0039056   0.0013033   0.0093574  -0.0158564   0.0066407
    2  -0.0015298   0.0041840   0.0018097   0.0118537  -0.0313669  -0.0047249
    3   0.0062507   0.0055234  -0.0031517  -0.0041166   0.0081687   0.0017325
           13          14          15          16          17          18
    1   0.0168789  -0.0024046   0.0013054  -0.0281182  -0.0153553   0.0355453
    2  -0.0018455   0.0181728  -0.0048777   0.0585957   0.0097372  -0.0134113
    3   0.0012667  -0.0090460   0.0033637  -0.0161178   0.0018412   0.0062907
           19          20
    1  -0.0015552   0.0066711
    2  -0.0137442  -0.0042083
    3   0.0042048  -0.0018402
 Max gradient component =       5.860E-02
 RMS gradient           =       1.648E-02
 Gradient time:  CPU 0.87 s  wall 0.87 s
Time for this dynamics step: 5.2 s (CPU) 5.2 s (wall)

TIME STEP #22 (t = 525.000 a.u. = 12.69914 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2666444478    -1.4192765911    -0.0233063702
    2      C       1.3461373826    -0.4710167050    -0.0004953838
    3      C       1.0649712048     0.9128860697    -0.0178933587
    4      C      -0.2823547836     1.4227764695     0.0578847046
    5      C      -1.3771252770     0.4507886068     0.0005377746
    6      C      -1.0850794098    -0.9240955546     0.0431643147
    7      H       2.4042806027    -0.8023798901     0.0769030343
    8      H       1.8977223700     1.6289669601     0.0760144809
    9      H      -2.4095472288     0.8198671441    -0.0576036175
   10      H      -1.9211296430    -1.6104802638    -0.0551540527
   11      C      -0.5528989528     2.8601029909     0.0403768457
   12      C       0.3804188325     3.8385363605     0.0230999821
   13      H      -1.5878910500     3.1615012471    -0.0922969583
   14      H       0.1260123012     4.9044585635    -0.1814762530
   15      H       1.4426477113     3.6016441342     0.1765737353
   16      C       0.5709272587    -2.8334430787    -0.0505400229
   17      C      -0.3428646644    -3.8363256180    -0.0623283046
   18      H       1.6708250196    -3.1296475830     0.0843284468
   19      H      -0.0742855479    -4.9030656062     0.0530841219
   20      H      -1.4149934114    -3.6819731278    -0.2053961831
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   445.6189165489 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     =     0.0000000317 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.88E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.7121267443      1.34E-01
    2    -382.2859862046      3.23E-03
    3    -382.2844284467      3.89E-03
    4    -382.2924878106      1.15E-03
    5    -382.2931644634      3.95E-04
    6    -382.2932475363      4.44E-05
    7    -382.2932488021      8.36E-06
    8    -382.2932488196      6.90E-06
    9    -382.2932488492      7.27E-07
   10    -382.2932488495      5.58E-07
   11    -382.2932488499      4.51E-08
   12    -382.2932488496      6.36E-08
   13    -382.2932488496      1.01E-08
   14    -382.2932488496      3.55E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.63 s  wall 4.64 s
 SCF   energy in the final basis set = -382.2932488496
 Total energy in the final basis set = -382.2932488496
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -1.1755477  -9.7118687  -7.5770280   1.8321487   9.9601920   7.2780684
    2   4.9198468   2.6024373  -4.4335494  -5.0843849  -2.1993856   4.9493918
    3   0.6080016   0.0996707   1.7857538  -1.4267009   0.6539246  -2.0546929
            7           8           9          10          11          12
    1  -5.8684155  -4.7612232   5.6865574   4.8738302   5.6128429  -4.5407480
    2   1.5275422  -3.6490997  -1.8810485   3.3845493  -3.3903726 -10.2369525
    3  -0.5391817  -0.5992350   0.3880409   0.6223482  -1.0088979   0.0210547
           13          14          15          16          17          18
    1   5.0465984   0.8452727  -4.9796213  -5.7633372   4.3430661  -5.3418925
    2  -2.0856323  -4.9179290   0.2537207   3.1223980   9.8153908   2.0257724
    3   0.6518363   0.9727276  -0.7840083   1.1252377  -0.0541417  -0.6816847
           19          20
    1  -0.7798794   5.0209847
    2   4.9373329   0.3399724
    3  -0.5228960   0.7428431
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0028787   0.0106023   0.0107946   0.0006589  -0.0356002  -0.0106266
    2  -0.0403845  -0.0070230   0.0008572   0.0457376  -0.0146751  -0.0141768
    3  -0.0041649  -0.0004956  -0.0203023   0.0100397  -0.0087197   0.0204111
            7           8           9          10          11          12
    1   0.0104779   0.0017903   0.0013036   0.0051753  -0.0084014   0.0020143
    2   0.0007816   0.0030938   0.0014813   0.0096291  -0.0267820  -0.0053629
    3   0.0057637   0.0047988  -0.0031919  -0.0039257   0.0089617   0.0007959
           13          14          15          16          17          18
    1   0.0126732  -0.0018737   0.0011990  -0.0240695  -0.0078772   0.0302007
    2   0.0004438   0.0133900  -0.0042851   0.0549405   0.0072693  -0.0111894
    3   0.0005489  -0.0081036   0.0032644  -0.0154114   0.0026249   0.0056669
           19          20
    1  -0.0042479   0.0029275
    2  -0.0082625  -0.0054828
    3   0.0035863  -0.0021472
 Max gradient component =       5.494E-02
 RMS gradient           =       1.509E-02
 Gradient time:  CPU 0.87 s  wall 0.87 s
Time for this dynamics step: 5.5 s (CPU) 5.5 s (wall)

TIME STEP #23 (t = 550.000 a.u. = 13.30386 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2656993393    -1.4198573099    -0.0237911831
    2      C       1.3452980788    -0.4748512856    -0.0002379314
    3      C       1.0652496894     0.9140763727    -0.0151693363
    4      C      -0.2800978777     1.4218555882     0.0590643888
    5      C      -1.3778257072     0.4515342211     0.0018386955
    6      C      -1.0855145347    -0.9226547869     0.0412336402
    7      H       2.4035629210    -0.7930479970     0.0689435209
    8      H       1.8941897682     1.6302349199     0.0678513411
    9      H      -2.4113068821     0.8187881034    -0.0548586366
   10      H      -1.9325803281    -1.6092689992    -0.0444251514
   11      C      -0.5499549952     2.8636713212     0.0410813633
   12      C       0.3793457633     3.8382437203     0.0240683118
   13      H      -1.5898247389     3.1733197737    -0.0981329809
   14      H       0.1194622427     4.8935910848    -0.1773772785
   15      H       1.4427870147     3.6112800008     0.1788238897
   16      C       0.5704395422    -2.8353763278    -0.0509104006
   17      C      -0.3400451514    -3.8376548779    -0.0657587033
   18      H       1.6565546910    -3.1205719475     0.0831467596
   19      H      -0.0753026365    -4.8959895606     0.0492147582
   20      H      -1.4193622620    -3.6962694784    -0.2091477817
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   445.6436051673 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     =     0.0000000317 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.88E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.7261051289      1.34E-01
    2    -382.2877723803      3.24E-03
    3    -382.2861847303      3.91E-03
    4    -382.2943456425      1.13E-03
    5    -382.2950015278      3.88E-04
    6    -382.2950813557      4.58E-05
    7    -382.2950826865      9.15E-06
    8    -382.2950827107      7.03E-06
    9    -382.2950827412      7.39E-07
   10    -382.2950827414      5.54E-07
   11    -382.2950827418      5.88E-08
   12    -382.2950827418      8.95E-08
   13    -382.2950827419      1.09E-08
   14    -382.2950827418      3.59E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.26 s  wall 4.27 s
 SCF   energy in the final basis set = -382.2950827418
 Total energy in the final basis set = -382.2950827418
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -1.1279948  -9.6908051  -7.6908176   1.8268486   9.9847591   7.1952586
    2   4.9401445   2.6958909  -4.3971191  -5.0458079  -2.2583826   4.9609950
    3   0.6010110   0.0608308   1.6625060  -1.4164904   0.6252820  -1.9029636
            7           8           9          10          11          12
    1  -5.8851984  -4.7372383   5.6977991   4.9438316   5.6055548  -4.5610807
    2   1.4186042  -3.6682497  -1.8607356   3.3638919  -3.3405013 -10.1947105
    3  -0.4889861  -0.5278641   0.3812889   0.5319361  -1.0412029   0.0378961
           13          14          15          16          17          18
    1   5.0546064   0.8821108  -4.9913654  -5.7903432   4.2825290  -5.3075901
    2  -2.1497526  -4.8801820   0.1948988   3.1517466   9.7566974   1.9630681
    3   0.6885601   0.9594509  -0.7885728   1.0952261  -0.0155285  -0.6815842
           19          20
    1  -0.7373524   5.0464880
    2   4.9066324   0.4428715
    3  -0.5200929   0.7392976
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0029107   0.0128417   0.0129654   0.0031928  -0.0363034  -0.0049047
    2  -0.0387452  -0.0136087   0.0060921   0.0423400  -0.0146499  -0.0104503
    3  -0.0039903   0.0001774  -0.0188735   0.0098332  -0.0084871   0.0193961
            7           8           9          10          11          12
    1   0.0078766  -0.0005913   0.0008546  -0.0002447   0.0008308  -0.0031769
    2   0.0033091   0.0016629   0.0011965   0.0062854  -0.0214979  -0.0045021
    3   0.0051856   0.0040203  -0.0032390  -0.0037059   0.0099454  -0.0004801
           13          14          15          16          17          18
    1   0.0068548  -0.0007847   0.0008952  -0.0157758   0.0005469   0.0205580
    2   0.0031075   0.0064983  -0.0035294   0.0485998   0.0036253  -0.0077237
    3  -0.0004238  -0.0067327   0.0031126  -0.0141170   0.0036131   0.0044813
           19          20
    1  -0.0070865  -0.0014596
    2  -0.0013940  -0.0066156
    3   0.0028223  -0.0025377
 Max gradient component =       4.860E-02
 RMS gradient           =       1.345E-02
 Gradient time:  CPU 0.88 s  wall 0.89 s
Time for this dynamics step: 5.2 s (CPU) 5.2 s (wall)

TIME STEP #24 (t = 575.000 a.u. = 13.90858 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2647102227    -1.4198522170    -0.0242156647
    2      C       1.3442646140    -0.4784801086     0.0000168395
    3      C       1.0653321424     0.9151745663    -0.0121599540
    4      C      -0.2778892463     1.4202945430     0.0600953997
    5      C      -1.3779772447     0.4525013357     0.0032679382
    6      C      -1.0858755029    -0.9210560149     0.0390097054
    7      H       2.4014272560    -0.7843118305     0.0600504669
    8      H       1.8907636195     1.6312035087     0.0589644522
    9      H      -2.4132203890     0.8174936555    -0.0515305552
   10      H      -1.9439869652    -1.6091892630    -0.0330290947
   11      C      -0.5470235993     2.8675646911     0.0416355112
   12      C       0.3783207273     3.8380191501     0.0250439005
   13      H      -1.5929924638     3.1845788785    -0.1038927151
   14      H       0.1130534530     4.8815537550    -0.1720662453
   15      H       1.4427651552     3.6215512503     0.1805137016
   16      C       0.5701903493    -2.8380443852    -0.0510673348
   17      C      -0.3372339078    -3.8390389515    -0.0692437314
   18      H       1.6385833919    -3.1101058448     0.0811583198
   19      H      -0.0750439761    -4.8886625575     0.0448373165
   20      H      -1.4234683440    -3.7093748482    -0.2124425313
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   445.7099061074 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     =     0.0000000317 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.88E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.7436282945      1.34E-01
    2    -382.2888144355      3.25E-03
    3    -382.2872532920      3.92E-03
    4    -382.2954490681      1.12E-03
    5    -382.2960858526      3.80E-04
    6    -382.2961624710      4.71E-05
    7    -382.2961638719      9.55E-06
    8    -382.2961639017      6.87E-06
    9    -382.2961639306      7.74E-07
   10    -382.2961639307      5.58E-07
   11    -382.2961639311      6.74E-08
   12    -382.2961639311      1.01E-07
   13    -382.2961639311      1.28E-08
   14    -382.2961639311      4.04E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.60 s  wall 4.60 s
 SCF   energy in the final basis set = -382.2961639311
 Total energy in the final basis set = -382.2961639311
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -1.0883451  -9.6775596  -7.8012617   1.8229789   9.9986139   7.1291389
    2   4.9580085   2.7806796  -4.3671937  -5.0034250  -2.3214303   4.9647102
    3   0.5917526   0.0187143   1.5241811  -1.3999170   0.5927165  -1.7359113
            7           8           9          10          11          12
    1  -5.8950410  -4.7161868   5.7132971   5.0092037   5.5965885  -4.5888119
    2   1.3164494  -3.6846556  -1.8354676   3.3528447  -3.3022649 -10.1514855
    3  -0.4328207  -0.4495991   0.3716152   0.4357600  -1.0683295   0.0554153
           13          14          15          16          17          18
    1   5.0679842   0.9192367  -5.0030885  -5.8356445   4.2383766  -5.2540990
    2  -2.2039990  -4.8352486   0.1309652   3.2018764   9.7078796   1.8852976
    3   0.7235738   0.9400315  -0.7901262   1.0546673   0.0267451  -0.6764242
           19          20
    1  -0.7058961   5.0705159
    2   4.8722625   0.5341964
    3  -0.5156699   0.7336253
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0029936   0.0155102   0.0147933   0.0055828  -0.0359409   0.0010954
    2  -0.0358721  -0.0199987   0.0111753   0.0377698  -0.0143484  -0.0062751
    3  -0.0037658   0.0008567  -0.0173328   0.0095430  -0.0081677   0.0181081
            7           8           9          10          11          12
    1   0.0045307  -0.0028863  -0.0000016  -0.0060112   0.0105832  -0.0086426
    2   0.0058642   0.0001933   0.0009504   0.0025368  -0.0154016  -0.0027053
    3   0.0045697   0.0032410  -0.0032857  -0.0033308   0.0109805  -0.0019440
           13          14          15          16          17          18
    1   0.0005666   0.0007167   0.0003870  -0.0035599   0.0088482   0.0069165
    2   0.0057962  -0.0017734  -0.0026395   0.0398765  -0.0001780  -0.0032011
    3  -0.0015118  -0.0050882   0.0029104  -0.0122624   0.0045925   0.0027684
           19          20
    1  -0.0097677  -0.0057142
    2   0.0058753  -0.0076446
    3   0.0020287  -0.0029096
 Max gradient component =       3.988E-02
 RMS gradient           =       1.227E-02
 Gradient time:  CPU 0.90 s  wall 0.90 s
Time for this dynamics step: 5.5 s (CPU) 5.5 s (wall)

TIME STEP #25 (t = 600.000 a.u. = 14.51331 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2636758439    -1.4193047535    -0.0245832084
    2      C       1.3429966406    -0.4818065601     0.0002586577
    3      C       1.0651909262     0.9161037938    -0.0088885064
    4      C      -0.2757650248     1.4181624348     0.0609821245
    5      C      -1.3775853701     0.4536853925     0.0048206736
    6      C      -1.0862530336    -0.9193623664     0.0365119839
    7      H       2.3984759524    -0.7766313599     0.0503347547
    8      H       1.8878570711     1.6321373002     0.0494941041
    9      H      -2.4151336012     0.8160281034    -0.0476109606
   10      H      -1.9543114359    -1.6095662128    -0.0210334136
   11      C      -0.5442522167     2.8716909271     0.0420236388
   12      C       0.3774263637     3.8378354829     0.0260488824
   13      H      -1.5962621990     3.1947945286    -0.1093802801
   14      H       0.1065156359     4.8698356838    -0.1658392132
   15      H       1.4426736208     3.6322976771     0.1816795605
   16      C       0.5699949807    -2.8413153593    -0.0510388672
   17      C      -0.3345564454    -3.8404203345    -0.0727981955
   18      H       1.6193669434    -3.0990634584     0.0786714961
   19      H      -0.0730268819    -4.8823932649     0.0400946561
   20      H      -1.4265457217    -3.7211039882    -0.2152134808
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   445.8057624088 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     =     0.0000000317 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.87E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.7631364153      1.35E-01
    2    -382.2886982368      3.26E-03
    3    -382.2872362234      3.90E-03
    4    -382.2953749960      1.10E-03
    5    -382.2959959215      3.73E-04
    6    -382.2960696334      4.81E-05
    7    -382.2960710904      9.55E-06
    8    -382.2960711222      6.60E-06
    9    -382.2960711488      8.02E-07
   10    -382.2960711491      5.60E-07
   11    -382.2960711493      7.05E-08
   12    -382.2960711494      1.03E-07
   13    -382.2960711495      1.50E-08
   14    -382.2960711494      4.60E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.45 s  wall 4.46 s
 SCF   energy in the final basis set = -382.2960711494
 Total energy in the final basis set = -382.2960711494
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -1.0573491  -9.6693381  -7.9037042   1.8192650  10.0015474   7.0847763
    2   4.9731220   2.8536431  -4.3426859  -4.9589980  -2.3872314   4.9639745
    3   0.5804214  -0.0261901   1.3721123  -1.3772857   0.5567418  -1.5553597
            7           8           9          10          11          12
    1  -5.9001775  -4.7001285   5.7320373   5.0646580   5.5916580  -4.6256127
    2   1.2249437  -3.6995377  -1.8059284   3.3482673  -3.2775502 -10.1036875
    3  -0.3711379  -0.3653821   0.3588874   0.3349673  -1.0891785   0.0728031
           13          14          15          16          17          18
    1   5.0816839   0.9579890  -5.0144465  -5.8940121   4.2168572  -5.1863584
    2  -2.2470031  -4.7873935   0.0632732   3.2710674   9.6662593   1.7945462
    3   0.7561242   0.9151848  -0.7888055   1.0038660   0.0733001  -0.6665849
           19          20
    1  -0.6896341   5.0902892
    2   4.8393469   0.6115720
    3  -0.5102709   0.7257868
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0032000   0.0180736   0.0158900   0.0078154  -0.0346222   0.0064833
    2  -0.0319921  -0.0258684   0.0156687   0.0321934  -0.0137280  -0.0023271
    3  -0.0035073   0.0014892  -0.0157252   0.0091754  -0.0077783   0.0164922
            7           8           9          10          11          12
    1   0.0009743  -0.0047241  -0.0011567  -0.0112730   0.0196896  -0.0139838
    2   0.0082409  -0.0009915   0.0007182  -0.0009621  -0.0084497  -0.0008831
    3   0.0039660   0.0024990  -0.0033215  -0.0027323   0.0119227  -0.0033780
           13          14          15          16          17          18
    1  -0.0051558   0.0023683  -0.0003115   0.0114032   0.0160194  -0.0096004
    2   0.0081805  -0.0103075  -0.0016533   0.0293502  -0.0028905   0.0019678
    3  -0.0025681  -0.0033981   0.0026637  -0.0099874   0.0053359   0.0006764
           19          20
    1  -0.0119394  -0.0091503
    2   0.0123015  -0.0085679
    3   0.0013496  -0.0031739
 Max gradient component =       3.462E-02
 RMS gradient           =       1.224E-02
 Gradient time:  CPU 0.87 s  wall 0.87 s
Time for this dynamics step: 5.3 s (CPU) 5.3 s (wall)

TIME STEP #26 (t = 625.000 a.u. = 15.11803 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2625930821    -1.4182735831    -0.0248977230
    2      C       1.3414554016    -0.4847418928     0.0004779594
    3      C       1.0648094602     0.9167961174    -0.0053793002
    4      C      -0.2737589694     1.4155435750     0.0617301213
    5      C      -1.3766700230     0.4550770103     0.0064910139
    6      C      -1.0867285888    -0.9176335330     0.0337649078
    7      H       2.3953492423    -0.7704344527     0.0399050588
    8      H       1.8858009842     1.6332495836     0.0395738719
    9      H      -2.4168385817     0.8144332578    -0.0430934075
   10      H      -1.9626064754    -1.6097699584    -0.0085458463
   11      C      -0.5417785331     2.8759449185     0.0422315007
   12      C       0.3767434294     3.8376651672     0.0271049375
   13      H      -1.5986037562     3.2035374877    -0.1144055262
   14      H       0.0995514658     4.8599732268    -0.1590004367
   15      H       1.4426381663     3.6433417487     0.1823658875
   16      C       0.5696272011    -2.8450300956    -0.0508593945
   17      C      -0.3321211897    -3.8417580140    -0.0764333365
   18      H       1.6018788068    -3.0883753249     0.0760629097
   19      H      -0.0688603933    -4.8783385556     0.0351090337
   20      H      -1.4279758170    -3.7312906868    -0.2174130564
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   445.9135478420 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     =     0.0000000318 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.85E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.7824071001      1.35E-01
    2    -382.2876627897      3.26E-03
    3    -382.2863751903      3.87E-03
    4    -382.2943538687      1.10E-03
    5    -382.2949631470      3.67E-04
    6    -382.2950343404      4.85E-05
    7    -382.2950358216      9.25E-06
    8    -382.2950358523      6.28E-06
    9    -382.2950358767      7.90E-07
   10    -382.2950358766      5.57E-07
   11    -382.2950358768      7.21E-08
   12    -382.2950358770      1.04E-07
   13    -382.2950358768      1.67E-08
   14    -382.2950358768      5.04E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.27 s  wall 4.27 s
 SCF   energy in the final basis set = -382.2950358768
 Total energy in the final basis set = -382.2950358768
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -1.0355580  -9.6626510  -7.9938561   1.8143292   9.9939213   7.0653127
    2   4.9852714   2.9116594  -4.3226190  -4.9142871  -2.4543181   4.9615040
    3   0.5672149  -0.0732876   1.2077506  -1.3489735   0.5178505  -1.3631487
            7           8           9          10          11          12
    1  -5.9033556  -4.6907493   5.7527022   5.1063832   5.5951884  -4.6730476
    2   1.1480463  -3.7139802  -1.7729140   3.3476174  -3.2669236 -10.0466451
    3  -0.3044605  -0.2762510   0.3430054   0.2307065  -1.1029236   0.0889763
           13          14          15          16          17          18
    1   5.0919116   0.9999063  -5.0252298  -5.9522398   4.2222034  -5.1169413
    2  -2.2782985  -4.7426060  -0.0066247   3.3540827   9.6288500   1.6958703
    3   0.7856684   0.8860013  -0.7847709   0.9441732   0.1245902  -0.6534097
           19          20
    1  -0.6921361   5.1039063
    2   4.8133013   0.6730134
    3  -0.5045053   0.7157936
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0035988   0.0199269   0.0159248   0.0098757  -0.0325164   0.0105634
    2  -0.0273762  -0.0309182   0.0191913   0.0258035  -0.0127407   0.0008765
    3  -0.0032309   0.0020381  -0.0140724   0.0087394  -0.0073375   0.0145564
            7           8           9          10          11          12
    1  -0.0021786  -0.0057869  -0.0024546  -0.0153631   0.0272288  -0.0187055
    2   0.0102371  -0.0016090   0.0004625  -0.0037161  -0.0007233  -0.0002082
    3   0.0034095   0.0018075  -0.0033345  -0.0019066   0.0126509  -0.0045264
           13          14          15          16          17          18
    1  -0.0095364   0.0037967  -0.0011591   0.0265741   0.0212568  -0.0265323
    2   0.0100065  -0.0176852  -0.0006160   0.0179527  -0.0032589   0.0070559
    3  -0.0034665  -0.0019348   0.0023820  -0.0076091   0.0056474  -0.0014716
           19          20
    1  -0.0132534  -0.0112597
    2   0.0166186  -0.0093527
    3   0.0009270  -0.0032679
 Max gradient component =       3.252E-02
 RMS gradient           =       1.332E-02
 Gradient time:  CPU 0.88 s  wall 0.88 s
Time for this dynamics step: 5.2 s (CPU) 5.2 s (wall)

TIME STEP #27 (t = 650.000 a.u. = 15.72275 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2614559075    -1.4168284953    -0.0251633876
    2      C       1.3396128755    -0.4872097555     0.0006664462
    3      C       1.0641872182     0.9171982767    -0.0016573252
    4      C      -0.2719022304     1.4125345776     0.0623459823
    5      C      -1.3752630409     0.4566612614     0.0082722937
    6      C      -1.0873638577    -0.9159179517     0.0307977447
    7      H       2.3926147272    -0.7660804766     0.0288615690
    8      H       1.8847866849     1.6346515257     0.0293282494
    9      H      -2.4181016718     0.8127551428    -0.0379755621
   10      H      -1.9681357603    -1.6093047064     0.0042849492
   11      C      -0.5397165371     2.8802098461     0.0422480860
   12      C       0.3763433138     3.8374979997     0.0282294292
   13      H      -1.5992285208     3.2104790246    -0.1188067185
   14      H       0.0919037932     4.8532945561    -0.1518133395
   15      H       1.4428113876     3.6544967181     0.1826233952
   16      C       0.5688576317    -2.8490162692    -0.0505648754
   17      C      -0.3300073279    -3.8430464203    -0.0801538632
   18      H       1.5891671511    -3.0789574411     0.0737192563
   19      H      -0.0623079553    -4.8772756161     0.0299565201
   20      H      -1.4273788720    -3.7397936558    -0.2190243232
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   446.0130090004 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     =     0.0000000318 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.84E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.7989838135      1.36E-01
    2    -382.2865527120      3.26E-03
    3    -382.2854992491      3.81E-03
    4    -382.2932256267      1.09E-03
    5    -382.2938276219      3.60E-04
    6    -382.2938965824      4.82E-05
    7    -382.2938980444      8.77E-06
    8    -382.2938980727      5.94E-06
    9    -382.2938980947      7.22E-07
   10    -382.2938980948      5.37E-07
   11    -382.2938980949      7.51E-08
   12    -382.2938980950      1.13E-07
   13    -382.2938980950      1.75E-08
   14    -382.2938980951      5.27E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.37 s  wall 4.37 s
 SCF   energy in the final basis set = -382.2938980951
 Total energy in the final basis set = -382.2938980951
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -1.0231407  -9.6539742  -8.0683438   1.8068788   9.9764893   7.0720021
    2   4.9943171   2.9520196  -4.3064392  -4.8709432  -2.5210872   4.9590064
    3   0.5523335  -0.1218935   1.0326241  -1.3154139   0.4765010  -1.1610826
            7           8           9          10          11          12
    1  -5.9072659  -4.6889320   5.7738373   5.1320732   5.6100715  -4.7321721
    2   1.0894163  -3.7285986  -1.7373384   3.3491779  -3.2696813  -9.9760847
    3  -0.2333645  -0.1833052   0.3239102   0.1240549  -1.1090160   0.1027853
           13          14          15          16          17          18
    1   5.0962700   1.0463371  -5.0354021  -5.9898060   4.2556670  -5.0652508
    2  -2.2981324  -4.7073168  -0.0770159   3.4423704   9.5939974   1.5971878
    3   0.8118572   0.8537425  -0.7782032   0.8780392   0.1806802  -0.6391865
           19          20
    1  -0.7156751   5.1103364
    2   4.7982338   0.7169110
    3  -0.4987640   0.7037014
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0042417   0.0205061   0.0147039   0.0117418  -0.0298244   0.0128803
    2  -0.0223072  -0.0349020   0.0214884   0.0188096  -0.0113489   0.0030015
    3  -0.0029509   0.0024932  -0.0123701   0.0082465  -0.0068628   0.0123585
            7           8           9          10          11          12
    1  -0.0043421  -0.0058820  -0.0037180  -0.0178415   0.0325464  -0.0222855
    2   0.0116805  -0.0014840   0.0001433  -0.0054078   0.0075627  -0.0018265
    3   0.0029090   0.0011519  -0.0033137  -0.0009001   0.0130784  -0.0051617
           13          14          15          16          17          18
    1  -0.0120832   0.0045836  -0.0020820   0.0381354   0.0240559  -0.0401500
    2   0.0111165  -0.0224789   0.0004237   0.0068571  -0.0004013   0.0111222
    3  -0.0041137  -0.0009486   0.0020794  -0.0056031   0.0054090  -0.0031995
           19          20
    1  -0.0134443  -0.0117420
    2   0.0179014  -0.0099503
    3   0.0008580  -0.0031597
 Max gradient component =       4.015E-02
 RMS gradient           =       1.461E-02
 Gradient time:  CPU 0.87 s  wall 0.87 s
Time for this dynamics step: 5.3 s (CPU) 5.3 s (wall)

TIME STEP #28 (t = 675.000 a.u. = 16.32747 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2602545999    -1.4150461316    -0.0253844366
    2      C       1.3374603058    -0.4891499144     0.0008172365
    3      C       1.0633426591     0.9172755410     0.0022516810
    4      C      -0.2702230230     1.4092411863     0.0628371602
    5      C      -1.3734051261     0.4584171033     0.0101573365
    6      C      -1.0881938708    -0.9142477512     0.0276437264
    7      H       2.3906619075    -0.7638292829     0.0172943815
    8      H       1.8848312980     1.6363206248     0.0188752521
    9      H      -2.4186954331     0.8110512372    -0.0322611597
   10      H      -1.9704531228    -1.6078659210     0.0172777780
   11      C      -0.5381466288     2.8843604291     0.0420669317
   12      C       0.3762801455     3.8373584480     0.0294319632
   13      H      -1.5976780017     3.2154193078    -0.1224673328
   14      H       0.0834309603     4.8506626620    -0.1444554631
   15      H       1.4433594268     3.6655754079     0.1825065577
   16      C       0.5675114703    -2.8531061194    -0.0501856400
   17      C      -0.3282571809    -3.8443287595    -0.0839561718
   18      H       1.5836835093    -3.0715418421     0.0719515919
   19      H      -0.0533351974    -4.8794353832     0.0246495414
   20      H      -1.4246680635    -3.7465053269    -0.2200667660
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   446.0867646718 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     =     0.0000000318 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.82E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.8108774382      1.36E-01
    2    -382.2863429348      3.25E-03
    3    -382.2855547726      3.74E-03
    4    -382.2929662658      1.09E-03
    5    -382.2935649308      3.54E-04
    6    -382.2936317427      4.72E-05
    7    -382.2936331380      8.23E-06
    8    -382.2936331628      5.62E-06
    9    -382.2936331828      6.24E-07
   10    -382.2936331829      4.78E-07
   11    -382.2936331830      8.11E-08
   12    -382.2936331831      1.32E-07
   13    -382.2936331831      1.67E-08
   14    -382.2936331831      5.03E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.39 s  wall 4.39 s
 SCF   energy in the final basis set = -382.2936331831
 Total energy in the final basis set = -382.2936331831
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -1.0197030  -9.6405695  -8.1251309   1.7958859   9.9502130   7.1046820
    2   5.0001658   2.9728213  -4.2941967  -4.8304200  -2.5858319   4.9571488
    3   0.5359755  -0.1712537   0.8483066  -1.2770719   0.4331177  -0.9509252
            7           8           9          10          11          12
    1  -5.9138249  -4.6944702   5.7940160   5.1405807   5.6378110  -4.8029420
    2   1.0519551  -3.7433164  -1.7002451   3.3519759  -3.2841183  -9.8902565
    3  -0.1584653  -0.0876821   0.3015837   0.0159923  -1.1071174   0.1133549
           13          14          15          16          17          18
    1   5.0934943   1.0978704  -5.0451173  -5.9856788   4.3151628  -5.0509663
    2  -2.3071644  -4.6863518  -0.1460834   3.5262038   9.5628178   1.5074156
    3   0.8344568   0.8194965  -0.7693038   0.8083171   0.2410851  -0.6264029
           19          20
    1  -0.7606291   5.1093157
    2   4.7954404   0.7420401
    3  -0.4930556   0.6895917
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0051474   0.0194234   0.0122256   0.0133812  -0.0267485   0.0131989
    2  -0.0170431  -0.0376511   0.0224769   0.0114305  -0.0095389   0.0038773
    3  -0.0026775   0.0028751  -0.0105952   0.0077094  -0.0063690   0.0099868
            7           8           9          10          11          12
    1  -0.0050918  -0.0049926  -0.0047749  -0.0184749   0.0352126  -0.0242986
    2   0.0124550  -0.0005941  -0.0002735  -0.0058722   0.0160833  -0.0064231
    3   0.0024441   0.0004978  -0.0032514   0.0002089   0.0131514  -0.0051671
           13          14          15          16          17          18
    1  -0.0125469   0.0043900  -0.0029730   0.0421640   0.0242508  -0.0465821
    2   0.0114376  -0.0236917   0.0014160  -0.0028797   0.0058459   0.0133589
    3  -0.0044496  -0.0005827   0.0017740  -0.0044471   0.0046157  -0.0040350
           19          20
    1  -0.0124072  -0.0105033
    2   0.0158942  -0.0103082
    3   0.0011575  -0.0028461
 Max gradient component =       4.658E-02
 RMS gradient           =       1.511E-02
 Gradient time:  CPU 0.93 s  wall 0.93 s
Time for this dynamics step: 5.3 s (CPU) 5.3 s (wall)

TIME STEP #29 (t = 700.000 a.u. = 16.93219 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2589754655    -1.4130060838    -0.0255650035
    2      C       1.3350140631    -0.4905208043     0.0009245568
    3      C       1.0623132541     0.9170129632     0.0063208829
    4      C      -0.2687461333     1.4057749704     0.0632117749
    5      C      -1.3711427849     0.4603171688     0.0121386758
    6      C      -1.0892234462    -0.9126361739     0.0243387120
    7      H       2.3896257432    -0.7638203070     0.0052871854
    8      H       1.8857747069     1.6380966756     0.0083326367
    9      H      -2.4184295940     0.8093965713    -0.0259614273
   10      H      -1.9694445400    -1.6053699840     0.0302329993
   11      C      -0.5371091209     2.8882678399     0.0416869335
   12      C       0.3765843623     3.8373160111     0.0307126222
   13      H      -1.5938687278     3.2183005277    -0.1253269029
   14      H       0.0741678182     4.8522958836    -0.1369926864
   15      H       1.4444426892     3.6763991795     0.1820703578
   16      C       0.5655278072    -2.8571524294    -0.0497391668
   17      C      -0.3268736959    -3.8456994859    -0.0878282672
   18      H       1.5865858345    -3.0665311828     0.0709103327
   19      H      -0.0421288282    -4.8844565051     0.0191341799
   20      H      -1.4200663907    -3.7513612668    -0.2205968345
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   446.1260457331 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     =     0.0000000318 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.81E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.8172041567      1.36E-01
    2    -382.2874434292      3.23E-03
    3    -382.2869211287      3.67E-03
    4    -382.2939927321      1.09E-03
    5    -382.2945913804      3.48E-04
    6    -382.2946560072      4.54E-05
    7    -382.2946572933      7.64E-06
    8    -382.2946573140      5.34E-06
    9    -382.2946573323      5.51E-07
   10    -382.2946573323      3.92E-07
   11    -382.2946573324      8.91E-08
   12    -382.2946573325      1.54E-07
   13    -382.2946573324      1.47E-08
   14    -382.2946573326      4.71E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.44 s  wall 4.44 s
 SCF   energy in the final basis set = -382.2946573326
 Total energy in the final basis set = -382.2946573326
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -1.0241925  -9.6211748  -8.1636606   1.7807271   9.9161219   7.1622564
    2   5.0028457   2.9732531  -4.2865138  -4.7939222  -2.6467640   4.9555735
    3   0.5183281  -0.2205563   0.6563988  -1.2344178   0.3880965  -0.7344477
            7           8           9          10          11          12
    1  -5.9235710  -4.7060514   5.8119770   5.1315680   5.6786664  -4.8837207
    2   1.0374206  -3.7573489  -1.6628190   3.3556344  -3.3078957  -9.7916131
    3  -0.0804200   0.0094549   0.2760434  -0.0925603  -1.0970252   0.1203685
           13          14          15          16          17          18
    1   5.0831700   1.1538630  -5.0546897  -5.9289047   4.3957253  -5.0840953
    2  -2.3062098  -4.6811284  -0.2119853   3.5978781   9.5395202   1.4335876
    3   0.8532727   0.7838842  -0.7582946   0.7370640   0.3047741  -0.6165610
           19          20
    1  -0.8253136   5.1012992
    2   4.8028616   0.7476254
    3  -0.4869675   0.6735652
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0062870   0.0165796   0.0086902   0.0147478  -0.0234680   0.0114735
    2  -0.0117905  -0.0390857   0.0222508   0.0038848  -0.0073306   0.0034750
    3  -0.0024169   0.0032271  -0.0087207   0.0071413  -0.0058663   0.0075441
            7           8           9          10          11          12
    1  -0.0042760  -0.0032840  -0.0054826  -0.0172047   0.0349847  -0.0245449
    2   0.0125187   0.0009238  -0.0008078  -0.0050697   0.0244400  -0.0138634
    3   0.0019721  -0.0001940  -0.0031436   0.0013270   0.0128464  -0.0045912
           13          14          15          16          17          18
    1  -0.0108768   0.0030878  -0.0036997   0.0365745   0.0220042  -0.0436991
    2   0.0109665  -0.0211367   0.0023155  -0.0106995   0.0147987   0.0134819
    3  -0.0044451  -0.0008154   0.0014864  -0.0043787   0.0033764  -0.0037487
           19          20
    1  -0.0102365  -0.0076569
    2   0.0111135  -0.0103852
    3   0.0017508  -0.0023512
 Max gradient component =       4.370E-02
 RMS gradient           =       1.447E-02
 Gradient time:  CPU 0.92 s  wall 0.92 s
Time for this dynamics step: 5.4 s (CPU) 5.4 s (wall)

TIME STEP #30 (t = 725.000 a.u. = 17.53691 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2576012751    -1.4107877691    -0.0257090275
    2      C       1.3323171442    -0.4913007342     0.0009830854
    3      C       1.0611524575     0.9164139624     0.0105219387
    4      C      -0.2674922242     1.4022500180     0.0634784157
    5      C      -1.3685256175     0.4623280706     0.0142087112
    6      C      -1.0904264956    -0.9110771369     0.0209196333
    7      H       2.3893593728    -0.7660650175    -0.0070750474
    8      H       1.8873093205     1.6397064247    -0.0021750622
    9      H      -2.4171767445     0.8078873317    -0.0190957725
   10      H      -1.9653386776    -1.6019613665     0.0429493259
   11      C      -0.5366005678     2.8918057275     0.0411127033
   12      C       0.3772596878     3.8374831828     0.0320626976
   13      H      -1.5881013583     3.2192075050    -0.1273862438
   14      H       0.0643487995     4.8577342493    -0.1293831173
   15      H       1.4461919925     3.6868061043     0.1813665597
   16      C       0.5629911536    -2.8610369676    -0.0492264896
   17      C      -0.3258229054    -3.8472939624    -0.0917514132
   18      H       1.5973551002    -3.0639476118     0.0705439410
   19      H      -0.0290796369    -4.8914783364     0.0133036220
   20      H      -1.4140862839    -3.7543476066    -0.2207036243
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   446.1331752518 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     =     0.0000000318 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.80E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.8184153647      1.36E-01
    2    -382.2893528488      3.21E-03
    3    -382.2890728706      3.59E-03
    4    -382.2958151024      1.09E-03
    5    -382.2964163087      3.42E-04
    6    -382.2964788273      4.31E-05
    7    -382.2964799810      6.98E-06
    8    -382.2964799973      5.07E-06
    9    -382.2964800136      5.24E-07
   10    -382.2964800138      3.31E-07
   11    -382.2964800139      9.37E-08
   12    -382.2964800141      2.55E-08
   13    -382.2964800139      4.13E-08
   14    -382.2964800140      4.14E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.53 s  wall 4.54 s
 SCF   energy in the final basis set = -382.2964800140
 Total energy in the final basis set = -382.2964800140
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -1.0350300  -9.5962914  -8.1846764   1.7612609   9.8752233   7.2428724
    2   5.0026954   2.9536896  -4.2843520  -4.7623983  -2.7020293   4.9529139
    3   0.4995598  -0.2689326   0.4585174  -1.1879069   0.3418162  -0.5135070
            7           8           9          10          11          12
    1  -5.9354374  -4.7215257   5.8267235   5.1054079   5.7315643  -4.9712347
    2   1.0462381  -3.7694002  -1.6263909   3.3603208  -3.3384103  -9.6869006
    3   0.0000542   0.1069274   0.2473340  -0.2006606  -1.0786356   0.1241091
           13          14          15          16          17          18
    1   5.0656948   1.2123778  -5.0644970  -5.8253412   4.4905263  -5.1587912
    2  -2.2961277  -4.6891899  -0.2729628   3.6538564   9.5303289   1.3788222
    3   0.8681237   0.7469982  -0.7454145   0.6647217   0.3703521  -0.6094326
           19          20
    1  -0.9063482   5.0875219
    2   4.8158574   0.7334393
    3  -0.4797864   0.6557622
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0075793   0.0122045   0.0044605   0.0157837  -0.0201213   0.0078378
    2  -0.0066986  -0.0392115   0.0210428  -0.0036162  -0.0047844   0.0019016
    3  -0.0021724   0.0035996  -0.0067321   0.0065542  -0.0053610   0.0051344
            7           8           9          10          11          12
    1  -0.0020583  -0.0010641  -0.0057454  -0.0141372   0.0318167  -0.0231065
    2   0.0119069   0.0028082  -0.0014611  -0.0030774   0.0321999  -0.0231502
    3   0.0014441  -0.0009501  -0.0029908   0.0023597   0.0121703  -0.0036313
           13          14          15          16          17          18
    1  -0.0072126   0.0008187  -0.0041233   0.0224384   0.0177596  -0.0323964
    2   0.0097632  -0.0155109   0.0030873  -0.0166578   0.0251048   0.0118565
    3  -0.0041046  -0.0014716   0.0012371  -0.0052472   0.0018808  -0.0024961
           19          20
    1  -0.0072026  -0.0035315
    2   0.0046541  -0.0101570
    3   0.0025012  -0.0017241
 Max gradient component =       3.921E-02
 RMS gradient           =       1.320E-02
 Gradient time:  CPU 0.87 s  wall 0.87 s
Time for this dynamics step: 5.4 s (CPU) 5.4 s (wall)

TIME STEP #31 (t = 750.000 a.u. = 18.14163 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2561124894    -1.4084681740    -0.0258202051
    2      C       1.3294356989    -0.4914878026     0.0009871898
    3      C       1.0599242201     0.9154968037     0.0148247808
    4      C      -0.2664769574     1.3987797405     0.0636459605
    5      C      -1.3656042242     0.4644113100     0.0163598028
    6      C      -1.0917480499    -0.9095468506     0.0174229241
    7      H       2.3894635411    -0.7704532718    -0.0196972495
    8      H       1.8890354913     1.6408106264    -0.0125117270
    9      H      -2.4148895834     0.8066411279    -0.0116916983
   10      H      -1.9586877674    -1.5979987308     0.0552408434
   11      C      -0.5365730703     2.8948567665     0.0403544626
   12      C       0.3782843748     3.8380003759     0.0334676772
   13      H      -1.5810355317     3.2183568535    -0.1287066559
   14      H       0.0543823852     4.8659649750    -0.1215086156
   15      H       1.4486836005     3.6966572338     0.1804400461
   16      C       0.5601152402    -2.8646696465    -0.0486344763
   17      C      -0.3250406322    -3.8492680132    -0.0957029960
   18      H       1.6139565469    -3.0634985051     0.0706269162
   19      H      -0.0147337911    -4.8993380168     0.0070227848
   20      H      -1.4074704199    -3.7555054266    -0.2205000268
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   446.1189284175 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     =     0.0000000319 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.80E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.8159965516      1.36E-01
    2    -382.2910369770      3.18E-03
    3    -382.2909613268      3.53E-03
    4    -382.2974114477      1.09E-03
    5    -382.2980170572      3.37E-04
    6    -382.2980778557      4.08E-05
    7    -382.2980788843      6.29E-06
    8    -382.2980788966      4.74E-06
    9    -382.2980789110      5.36E-07
   10    -382.2980789111      3.07E-07
   11    -382.2980789110      9.29E-08
   12    -382.2980789112      1.65E-07
   13    -382.2980789111      1.26E-08
   14    -382.2980789112      4.76E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.63 s  wall 4.63 s
 SCF   energy in the final basis set = -382.2980789112
 Total energy in the final basis set = -382.2980789112
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -1.0504719  -9.5679639  -8.1898111   1.7378370   9.8284515   7.3436978
    2   5.0005243   2.9155920  -4.2886807  -4.7365730  -2.7497180   4.9468437
    3   0.4798144  -0.3154578   0.2562840  -1.1379696   0.2946510  -0.2901144
            7           8           9          10          11          12
    1  -5.9470006  -4.7383524   5.8375835   5.0634077   5.7937631  -5.0610841
    2   1.0775656  -3.7779848  -1.5924246   3.3668369  -3.3730723  -9.5854574
    3   0.0821643   0.2035636   0.2155193  -0.3072687  -1.0519660   0.1252436
           13          14          15          16          17          18
    1   5.0425329   1.2706287  -5.0748362  -5.6945865   4.5918966  -5.2563955
    2  -2.2778751  -4.7053626  -0.3274645   3.6944861   9.5415948   1.3424467
    3   0.8788829   0.7085927  -0.7309107   0.5903662   0.4363117  -0.6033959
           19          20
    1  -0.9993930   5.0700965
    2   4.8288322   0.6998908
    3  -0.4707130   0.6364024
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0089024   0.0068057  -0.0000108   0.0164228  -0.0167960   0.0026273
    2  -0.0018725  -0.0381035   0.0191606  -0.0108739  -0.0020010  -0.0005861
    3  -0.0019450   0.0040319  -0.0046380   0.0059580  -0.0048561   0.0028487
            7           8           9          10          11          12
    1   0.0011305   0.0012866  -0.0055253  -0.0095641   0.0259228  -0.0202962
    2   0.0107198   0.0047349  -0.0022146  -0.0001063   0.0389267  -0.0327487
    3   0.0008230  -0.0017734  -0.0027972   0.0032257   0.0111680  -0.0025541
           13          14          15          16          17          18
    1  -0.0019179  -0.0020575  -0.0041283   0.0033962   0.0121854  -0.0160250
    2   0.0079583  -0.0081101   0.0037101  -0.0211639   0.0351297   0.0092379
    3  -0.0034739  -0.0022982   0.0010421  -0.0066091   0.0003470  -0.0007181
           19          20
    1  -0.0036790   0.0013205
    2  -0.0021804  -0.0096171
    3   0.0032558  -0.0010370
 Max gradient component =       3.893E-02
 RMS gradient           =       1.250E-02
 Gradient time:  CPU 0.87 s  wall 0.87 s
Time for this dynamics step: 5.5 s (CPU) 5.5 s (wall)

TIME STEP #32 (t = 775.000 a.u. = 18.74635 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2544891038    -1.4061202678    -0.0259019750
    2      C       1.3264513548    -0.4910987626     0.0009303340
    3      C       1.0586961461     0.9142899443     0.0191977471
    4      C      -0.2657099964     1.3954738719     0.0637234227
    5      C      -1.3624288825     0.4665248035     0.0185843171
    6      C      -1.0931093275    -0.9080077029     0.0138831439
    7      H       2.3893641940    -0.7767713615    -0.0324676105
    8      H       1.8905300472     1.6410624261    -0.0225291268
    9      H      -2.4116077230     0.8057936100    -0.0037840587
   10      H      -1.9503150831    -1.5940169598     0.0669516449
   11      C      -0.5369375139     2.8973192498     0.0394273662
   12      C       0.3796159312     3.8390127165     0.0349112744
   13      H      -1.5736244323     3.2160735055    -0.1294016772
   14      H       0.0447863686     4.8756557232    -0.1132203780
   15      H       1.4519184157     3.7058404504     0.1793259355
   16      C       0.5571879772    -2.8679823358    -0.0479425355
   17      C      -0.3244425977    -3.8517732103    -0.0996598255
   18      H       1.6334428923    -3.0647124547     0.0708391646
   19      H       0.0002743664    -4.9068051631     0.0001558252
   20      H      -1.4010922762    -3.7549319331    -0.2201097514
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   446.0966712951 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     =     0.0000000319 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.80E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.8118065818      1.36E-01
    2    -382.2916919891      3.16E-03
    3    -382.2917764557      3.47E-03
    4    -382.2979869958      1.09E-03
    5    -382.2985983216      3.34E-04
    6    -382.2986581011      3.90E-05
    7    -382.2986590367      5.69E-06
    8    -382.2986590470      4.33E-06
    9    -382.2986590590      5.72E-07
   10    -382.2986590590      2.93E-07
   11    -382.2986590591      8.91E-08
   12    -382.2986590591      1.55E-07
   13    -382.2986590590      1.19E-08
   14    -382.2986590590      4.95E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.25 s  wall 4.26 s
 SCF   energy in the final basis set = -382.2986590590
 Total energy in the final basis set = -382.2986590590
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -1.0689825  -9.5391719  -8.1811131   1.7112522   9.7766419   7.4604636
    2   4.9975953   2.8612529  -4.3001741  -4.7170048  -2.7878798   4.9341874
    3   0.4592120  -0.3591659   0.0513098  -1.0850156   0.2469820  -0.0664553
            7           8           9          10          11          12
    1  -5.9550848  -4.7540606   5.8442346   5.0082131   5.8604668  -5.1485530
    2   1.1295693  -3.7817457  -1.5624838   3.3767624  -3.4094299  -9.4966763
    3   0.1650436   0.2982282   0.1806776  -0.4112180  -1.0172211   0.1245138
           13          14          15          16          17          18
    1   5.0165919   1.3256905  -5.0857841  -5.5598596   4.6920509  -5.3550497
    2  -2.2526663  -4.7237581  -0.3742585   3.7220339   9.5780525   1.3217342
    3   0.8855635   0.6683653  -0.7150257   0.5127131   0.5012272  -0.5964980
           19          20
    1  -1.0999243   5.0519780
    2   4.8368050   0.6480843
    3  -0.4590492   0.6158126
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0101150   0.0010497  -0.0042622   0.0165984  -0.0135255  -0.0035881
    2   0.0026074  -0.0358851   0.0169202  -0.0177064   0.0008815  -0.0035592
    3  -0.0017339   0.0045385  -0.0024723   0.0053605  -0.0043533   0.0007477
            7           8           9          10          11          12
    1   0.0047053   0.0033887  -0.0048472  -0.0039972   0.0178627  -0.0165345
    2   0.0091007   0.0063820  -0.0030300   0.0034697   0.0442037  -0.0410758
    3   0.0000972  -0.0026411  -0.0025693   0.0038753   0.0099318  -0.0016020
           13          14          15          16          17          18
    1   0.0043681  -0.0050892  -0.0036518  -0.0162394   0.0061168   0.0014408
    2   0.0057651  -0.0003777   0.0041777  -0.0246047   0.0433388   0.0063782
    3  -0.0026501  -0.0030535   0.0009092  -0.0079725  -0.0010244   0.0011045
           19          20
    1  -0.0000585   0.0061481
    2  -0.0082166  -0.0087695
    3   0.0038859  -0.0003781
 Max gradient component =       4.420E-02
 RMS gradient           =       1.315E-02
 Gradient time:  CPU 0.89 s  wall 0.88 s
Time for this dynamics step: 5.1 s (CPU) 5.2 s (wall)

TIME STEP #33 (t = 800.000 a.u. = 19.35107 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2527127829    -1.4038117847    -0.0259575285
    2      C       1.3234511400    -0.4901671545     0.0008048577
    3      C       1.0575325145     0.9128272592     0.0236080929
    4      C      -0.2651939967     1.3924357169     0.0637198371
    5      C      -1.3590490404     0.4686249695     0.0208746520
    6      C      -1.0944163552    -0.9064147419     0.0103320595
    7      H       2.3884177766    -0.7847278054    -0.0452554748
    8      H       1.8914145493     1.6401653057    -0.0320710559
    9      H      -2.4074532372     0.8054915737     0.0045861124
   10      H      -1.9412227980    -1.5906598291     0.0779647933
   11      C      -0.5375720344     2.8991133911     0.0383501047
   12      C       0.3811974823     3.8406461053     0.0363790925
   13      H      -1.5669996940     3.2127522931    -0.1296196158
   14      H       0.0361065457     4.8854144593    -0.1043824264
   15      H       1.4558106472     3.7142715810     0.1780481450
   16      C       0.5545062467    -2.8709230128    -0.0471300534
   17      C      -0.3239370463    -3.8549336721    -0.1036011663
   18      H       1.6526698534    -3.0670746393     0.0708525836
   19      H       0.0152930472    -4.9127931083    -0.0074106941
   20      H      -1.3958209416    -3.7527797128    -0.2196514127
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   446.0771439658 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     =     0.0000000319 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.81E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.8074239471      1.36E-01
    2    -382.2912340673      3.15E-03
    3    -382.2914326351      3.43E-03
    4    -382.2974619003      1.10E-03
    5    -382.2980800476      3.34E-04
    6    -382.2981396430      3.79E-05
    7    -382.2981405247      5.33E-06
    8    -382.2981405348      3.90E-06
    9    -382.2981405443      6.19E-07
   10    -382.2981405446      2.83E-07
   11    -382.2981405444      8.14E-08
   12    -382.2981405445      1.37E-07
   13    -382.2981405442      1.10E-08
   14    -382.2981405441      4.81E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.37 s  wall 4.37 s
 SCF   energy in the final basis set = -382.2981405441
 Total energy in the final basis set = -382.2981405441
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -1.0894081  -9.5130923  -8.1606521   1.6826631   9.7205327   7.5871488
    2   4.9954083   2.7934509  -4.3190226  -4.7041474  -2.8145569   4.9111441
    3   0.4378657  -0.3990863  -0.1548157  -1.0294454   0.1992002   0.1551540
            7           8           9          10          11          12
    1  -5.9564597  -4.7665948   5.8466970   4.9440856   5.9247594  -5.2293176
    2   1.1998003  -3.7796759  -1.5381797   3.3924623  -3.4451720  -9.4279372
    3   0.2477817   0.3898511   0.1429010  -0.5112525  -0.9748517   0.1225233
           13          14          15          16          17          18
    1   4.9923686   1.3750999  -5.0971219  -5.4389403   4.7836747  -5.4382814
    2  -2.2221144  -4.7394793  -0.4125000   3.7388049   9.6418743   1.3137142
    3   0.8883912   0.6261527  -0.6979858   0.4309847   0.5638491  -0.5873470
           19          20
    1  -1.2037739   5.0366126
    2   4.8362745   0.5798516
    3  -0.4442816   0.5944113
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0110780  -0.0043761  -0.0078894   0.0162517  -0.0102934  -0.0099988
    2   0.0066719  -0.0327084   0.0145933  -0.0239512   0.0036967  -0.0064124
    3  -0.0015377   0.0051056  -0.0002878   0.0047665  -0.0038548  -0.0011577
            7           8           9          10          11          12
    1   0.0080584   0.0049229  -0.0037961   0.0018247   0.0085841  -0.0122341
    2   0.0072123   0.0074810  -0.0038524   0.0071002   0.0476509  -0.0468859
    3  -0.0007157  -0.0035101  -0.0023142   0.0043102   0.0086053  -0.0009344
           13          14          15          16          17          18
    1   0.0107137  -0.0078549  -0.0027031  -0.0330548   0.0004682   0.0168980
    2   0.0034812   0.0064621   0.0044974  -0.0271476   0.0485329   0.0037878
    3  -0.0017835  -0.0035660   0.0008366  -0.0089794  -0.0020825   0.0026302
           19          20
    1   0.0033045   0.0100963
    2  -0.0125915  -0.0076180
    3   0.0043072   0.0001621
 Max gradient component =       4.853E-02
 RMS gradient           =       1.471E-02
 Gradient time:  CPU 0.87 s  wall 0.87 s
Time for this dynamics step: 5.2 s (CPU) 5.2 s (wall)

TIME STEP #34 (t = 825.000 a.u. = 19.95580 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2507689671    -1.4016041772    -0.0259898330
    2      C       1.3205170901    -0.4887410087     0.0006021872
    3      C       1.0564881670     0.9111439295     0.0280227894
    4      C      -0.2649237156     1.3897596943     0.0636441844
    5      C      -1.3555135663     0.4706692430     0.0232232702
    6      C      -1.0955722057    -0.9047248283     0.0067984789
    7      H       2.3860206451    -0.7939826429    -0.0579144947
    8      H       1.8914127963     1.6379214208    -0.0409810786
    9      H      -2.4026153611     0.8058830647     0.0133728900
   10      H      -1.9324590062    -1.5885809128     0.0882019881
   11      C      -0.5383363427     2.9001870712     0.0371427354
   12      C       0.3829640079     3.8429883892     0.0378610376
   13      H      -1.5623036980     3.2088043799    -0.1295164807
   14      H       0.0288408000     4.8940098603    -0.0949025030
   15      H       1.4601894994     3.7218930659     0.1766197431
   16      C       0.5523242906    -2.8734532298    -0.0461818069
   17      C      -0.3234385737    -3.8588279305    -0.1075110206
   18      H       1.6688547408    -3.0701187169     0.0703924998
   19      H       0.0297168393    -4.9165142586    -0.0157526129
   20      H      -1.3923672008    -3.7492560547    -0.2192222533
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   446.0663245381 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     =     0.0000000319 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.81E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.8038217125      1.36E-01
    2    -382.2902413092      3.14E-03
    3    -382.2905068025      3.40E-03
    4    -382.2964141563      1.11E-03
    5    -382.2970403036      3.35E-04
    6    -382.2971004707      3.73E-05
    7    -382.2971013279      5.19E-06
    8    -382.2971013392      3.44E-06
    9    -382.2971013467      6.64E-07
   10    -382.2971013469      3.05E-07
   11    -382.2971013469      6.99E-08
   12    -382.2971013468      1.12E-07
   13    -382.2971013471      1.10E-08
   14    -382.2971013469      4.59E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.25 s  wall 4.26 s
 SCF   energy in the final basis set = -382.2971013469
 Total energy in the final basis set = -382.2971013469
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -1.1109477  -9.4924956  -8.1302817   1.6534631   9.6607933   7.7162367
    2   4.9953911   2.7151022  -4.3448677  -4.6984071  -2.8278580   4.8737876
    3   0.4159111  -0.4342898  -0.3605242  -0.9716689   0.1516976   0.3723529
            7           8           9          10          11          12
    1  -5.9483893  -4.7745014   5.8452890   4.8766809   5.9782732  -5.2998115
    2   1.2855451  -3.7712221  -1.5210966   3.4167315  -3.4781429  -9.3837259
    3   0.3294661   0.4774407   0.1023015  -0.6061067  -0.9255359   0.1196869
           13          14          15          16          17          18
    1   4.9754676   1.4171113  -5.1083512  -5.3410594   4.8606179  -5.4979672
    2  -2.1882074  -4.7493783  -0.4417491   3.7462830   9.7326179   1.3161267
    3   0.8877930   0.5819718  -0.6799929   0.3451424   0.6231360  -0.5753520
           19          20
    1  -1.3073409   5.0272129
    2   4.8253158   0.4977543
    3  -0.4260675   0.5726377
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0116688  -0.0088760  -0.0105878   0.0153411  -0.0070442  -0.0156359
    2   0.0102610  -0.0287381   0.0123786  -0.0294663   0.0062638  -0.0084164
    3  -0.0013548   0.0056951   0.0018537   0.0041786  -0.0033649  -0.0029185
            7           8           9          10          11          12
    1   0.0106639   0.0056636  -0.0025076   0.0070101  -0.0006602  -0.0077365
    2   0.0052172   0.0078464  -0.0046146   0.0101022   0.0489537  -0.0494254
    3  -0.0015740  -0.0043272  -0.0020379   0.0045968   0.0073677  -0.0006154
           13          14          15          16          17          18
    1   0.0159841  -0.0100299  -0.0013671  -0.0450918  -0.0039113   0.0286159
    2   0.0014578   0.0115621   0.0046856  -0.0287524   0.0499244   0.0016997
    3  -0.0010605  -0.0037495   0.0008128  -0.0094459  -0.0027435   0.0036944
           19          20
    1   0.0061201   0.0123808
    2  -0.0147804  -0.0061590
    3   0.0044808   0.0005121
 Max gradient component =       4.992E-02
 RMS gradient           =       1.618E-02
 Gradient time:  CPU 0.87 s  wall 0.87 s
Time for this dynamics step: 5.1 s (CPU) 5.1 s (wall)

TIME STEP #35 (t = 850.000 a.u. = 20.56052 fs)
--------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      C       0.2486487243    -1.3995517121    -0.0260016539
    2      C       1.3177172419    -0.4868803556     0.0003134091
    3      C       1.0556039020     0.9092734410     0.0324094588
    4      C      -0.2648853852     1.3875291898     0.0635053526
    5      C      -1.3518715871     0.4726188099     0.0256227649
    6      C      -1.0964916485    -0.9029076621     0.0033090249
    7      H       2.3817037437    -0.8041767171    -0.0702901466
    8      H       1.8903914571     1.6342649836    -0.0491120908
    9      H      -2.3973260585     0.8071053012     0.0225265338
   10      H      -1.9249572100    -1.5883206401     0.0976116483
   11      C      -0.5390906687     2.9005205913     0.0358239687
   12      C       0.3848475064     3.8460779651     0.0393522878
   13      H      -1.5604852385     3.2045940311    -0.1292224230
   14      H       0.0233806900     4.9005237905    -0.0847475764
   15      H       1.4648144654     3.7286710281     0.1750450199
   16      C       0.5508241042    -2.8755487232    -0.0450907428
   17      C      -0.3228809637    -3.8634770252    -0.1113793949
   18      H       1.6798880377    -3.0734687895     0.0692673216
   19      H       0.0430388622    -4.9175745678    -0.0249011905
   20      H      -1.3911423249    -3.7446236148    -0.2188852930
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =   446.0663018148 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     =     0.0000000319 hartrees
JobNum = 11
 Smallest overlap matrix eigenvalue = 1.80E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
SCF convergence criterion is 10**(-8)
 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    -381.8014407584      1.36E-01
    2    -382.2895290948      3.13E-03
    3    -382.2898116694      3.39E-03
    4    -382.2956574732      1.11E-03
    5    -382.2962930108      3.38E-04
    6    -382.2963543084      3.71E-05
    7    -382.2963551569      5.16E-06
    8    -382.2963551699      2.96E-06
    9    -382.2963551755      6.14E-07
   10    -382.2963551756      2.94E-07
   11    -382.2963551757      7.02E-08
   12    -382.2963551757      1.20E-07
   13    -382.2963551756      1.06E-08
   14    -382.2963551757      4.28E-09 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 4.39 s  wall 4.39 s
 SCF   energy in the final basis set = -382.2963551757
 Total energy in the final basis set = -382.2963551757
 Calculating analytic gradient of the SCF energy
JobNum = 111
 Gradient of Coulomb and Exchange Energy
            1           2           3           4           5           6
    1  -1.1330542  -9.4794103  -8.0915406   1.6251303   9.5980730   7.8397680
    2   4.9986226   2.6289949  -4.3768159  -4.7001858  -2.8260872   4.8189702
    3   0.3935323  -0.4639291  -0.5642514  -0.9121250   0.1048437   0.5828185
            7           8           9          10          11          12
    1  -5.9289300  -4.7769929   5.8405447   4.8121312   6.0127573  -5.3572763
    2   1.3840670  -3.7563074  -1.5126930   3.4519820  -3.5065077  -9.3658188
    3   0.4092181   0.5600779   0.0590235  -0.6945706  -0.8700401   0.1162873
           13          14          15          16          17          18
    1   4.9713261   1.4506221  -5.1187836  -5.2688761   4.9186514  -5.5324334
    2  -2.1530344  -4.7519408  -0.4619516   3.7451360   9.8477235   1.3275378
    3   0.8842623   0.5359589  -0.6612211   0.2556298   0.6782742  -0.5604671
           19          20
    1  -1.4075506   5.0258437
    2   4.8032773   0.4050313
    3  -0.4041776   0.5508555
 Gradient of SCF Energy
            1           2           3           4           5           6
    1   0.0117922  -0.0120131  -0.0121736   0.0138518  -0.0037019  -0.0195587
    2   0.0133307  -0.0241412   0.0103890  -0.0341320   0.0084058  -0.0088577
    3  -0.0011852   0.0062548   0.0038914   0.0035978  -0.0028912  -0.0046398
            7           8           9          10          11          12
    1   0.0121375   0.0054927  -0.0011507   0.0106937  -0.0085594  -0.0033011
    2   0.0032649   0.0073882  -0.0052438   0.0117906   0.0479160  -0.0483934
    3  -0.0024218  -0.0050398  -0.0017436   0.0048569   0.0063939  -0.0006331
           13          14          15          16          17          18
    1   0.0190734  -0.0113989   0.0002092  -0.0515998  -0.0064244   0.0359610
    2   0.0000261   0.0144383   0.0047629  -0.0293056   0.0471263   0.0001678
    3  -0.0006608  -0.0035891   0.0008193  -0.0093162  -0.0029986   0.0042591
           19          20
    1   0.0081701   0.0124998
    2  -0.0145463  -0.0043864
    3   0.0044053   0.0006406
 Max gradient component =       5.160E-02
 RMS gradient           =       1.686E-02
 Gradient time:  CPU 0.88 s  wall 0.89 s
Time for this dynamics step: 5.3 s (CPU) 5.3 s (wall)

=============== TIME STEPS COMPLETED ==================

Step-to-Step energy fluctuations, |E(n) - E(n-1)|
Mean: 3.092e-06   Max: 6.871e-05   RMS: 4.467e-05
Overall energy fluctuations, |E(n) - E(0)|
Mean: 8.925e-05   Max: 1.792e-04   RMS: 5.853e-05   RMS(dE)/RMS(dV): 2.438e-02
Kinetic energy fluctuations, |T(n) - V(0)|
Mean: -5.388e-03   Max: 9.674e-03   RMS: 2.358e-03
Potential energy fluctuations, |V(n) - V(0)|
Mean: 5.478e-03   Max: 9.846e-03   RMS: 2.401e-03
Archival summary:
1\1\copper\JobtypUnspecified\ProcedureUnspecified\STO-3G\1010\eric\FriJul2910:44:042016FriJul2910:44:042016\0\\#,JobtypUnspecified,ProcedureUnspecified,STO-3G,\\0,1\C\C,1,1.40591\H,2,1.11253,1,122.745\C,2,1.42091,1,119.868,3,-175.857,0\H,4,1.10866,2,120.131,1,173.873,0\C,4,1.40477,2,120.559,1,-1.20249,0\C,6,1.42128,4,119.945,2,1.74009,0\H,7,1.09766,6,122.163,4,178.425,0\C,7,1.39921,6,119.582,4,-2.16107,0\H,9,1.07937,7,118.867,6,-172.529,0\C,1,1.50673,2,118.925,3,-4.78331,0\H,11,1.15197,1,111.322,2,-5.5787,0\C,11,1.32051,1,126.929,2,177.77,0\H,13,1.08022,11,125.24,1,-3.70678,0\H,13,1.11915,11,118.976,1,174.578,0\C,6,1.53789,4,120.142,2,177.316,0\H,16,1.0784,6,116.682,4,-168.595,0\C,16,1.32203,6,125.38,4,2.98632,0\H,18,1.09477,16,127.811,6,7.53248,0\H,18,1.12157,16,116.545,6,-174.192,0\\\@

 Total job time:  190.40s(wall), 190.16s(cpu) 
 Fri Jul 29 10:44:04 2016

        *************************************************************
        *                                                           *
        *  Thank you very much for using Q-Chem.  Have a nice day.  *
        *                                                           *
        *************************************************************