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Q-Chem Developer Version!
                  Welcome to Q-Chem
     A Quantum Leap Into The Future Of Chemistry


 Q-Chem 5.1, Q-Chem, Inc., Pleasanton, CA (2018)

 Yihan Shao,  Zhengting Gan,  E. Epifanovsky,  A. T. B. Gilbert,  M. Wormit,  
 J. Kussmann,  A. W. Lange,  A. Behn,  Jia Deng,  Xintian Feng,  D. Ghosh,  
 M. Goldey,  P. R. Horn,  L. D. Jacobson,  I. Kaliman,  T. Kus,  A. Landau,  
 Jie Liu,  E. I. Proynov,  R. M. Richard,  R. P. Steele,  E. J. Sundstrom,  
 H. L. Woodcock III,  P. M. Zimmerman,  D. Zuev,  B. Albrecht,  E. Alguire,  
 S. A. Baeppler,  D. Barton,  Z. Benda,  Y. A. Bernard,  E. J. Berquist,  
 K. B. Bravaya,  H. Burton,  D. Casanova,  Chun-Min Chang,  Yunqing Chen,  
 A. Chien,  K. D. Closser,  M. P. Coons,  S. Coriani,  S. Dasgupta,  
 A. L. Dempwolff,  M. Diedenhofen,  Hainam Do,  R. G. Edgar,  Po-Tung Fang,  
 S. Faraji,  S. Fatehi,  Qingguo Feng,  K. D. Fenk,  J. Fosso-Tande,  
 J. Gayvert,  Qinghui Ge,  A. Ghysels,  G. Gidofalvi,  J. Gomes,  
 J. Gonthier,  A. Gunina,  D. Hait,  M. W. D. Hanson-Heine,  
 P. H. P. Harbach,  A. W. Hauser,  J. E. Herr,  E. G. Hohenstein,  
 Z. C. Holden,  Kerwin Hui,  B. C. Huynh,  T.-C. Jagau,  Hyunjun Ji,  
 B. Kaduk,  K. Khistyaev,  Jaehoon Kim,  P. Klunzinger,  K. Koh,  
 D. Kosenkov,  L. Koulias,  T. Kowalczyk,  C. M. Krauter,  A. Kunitsa,  
 Ka Un Lao,  A. Laurent,  K. V. Lawler,  Joonho Lee,  D. Lefrancois,  
 S. Lehtola,  D. S. Levine,  Yi-Pei Li,  You-Sheng Lin,  Fenglai Liu,  
 E. Livshits,  A. Luenser,  P. Manohar,  E. Mansoor,  S. F. Manzer,  
 Shan-Ping Mao,  Yuezhi Mao,  N. Mardirossian,  A. V. Marenich,  
 T. Markovich,  L. A. Martinez-Martinez,  S. A. Maurer,  N. J. Mayhall,  
 S. C. McKenzie,  J.-M. Mewes,  A. F. Morrison,  J. W. Mullinax,  K. Nanda,  
 T. S. Nguyen-Beck,  R. Olivares-Amaya,  J. A. Parkhill,  T. M. Perrine,  
 F. Plasser,  P. Pokhilko,  S. Prager,  A. Prociuk,  E. Ramos,  D. R. Rehn,  
 F. Rob,  M. Schneider,  N. Sergueev,  S. M. Sharada,  S. Sharma,  
 D. W. Small,  T. Stauch,  T. Stein,  Yu-Chuan Su,  A. J. W. Thom,  
 A. Tkatchenko,  T. Tsuchimochi,  N. M. Tubman,  L. Vogt,  M. L. Vidal,  
 O. Vydrov,  M. A. Watson,  J. Wenzel,  M. de Wergifosse,  T. A. Wesolowski,  
 A. White,  J. Witte,  A. Yamada,  Jun Yang,  K. Yao,  S. Yeganeh,  
 S. R. Yost,  Zhi-Qiang You,  A. Zech,  Igor Ying Zhang,  Xing Zhang,  
 Yan Zhao,  Ying Zhu,  B. R. Brooks,  G. K. L. Chan,  C. J. Cramer,  
 M. S. Gordon,  W. J. Hehre,  A. Klamt,  M. W. Schmidt,  C. D. Sherrill,  
 D. G. Truhlar,  A. Aspuru-Guzik,  R. Baer,  A. T. Bell,  N. A. Besley,  
 Jeng-Da Chai,  A. E. DePrince, III,  R. A. DiStasio Jr.,  A. Dreuw,  
 B. D. Dunietz,  T. R. Furlani,  Chao-Ping Hsu,  Yousung Jung,  Jing Kong,  
 D. S. Lambrecht,  WanZhen 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,  B. Austin,  J. Baker,  G. J. O. Beran,  K. Brandhorst,  
 S. T. Brown,  E. F. C. Byrd,  A. K. Chakraborty,  C.-L. Cheng,  
 Siu Hung Chien,  D. M. Chipman,  D. L. Crittenden,  H. Dachsel,  
 R. J. Doerksen,  A. D. Dutoi,  L. Fusti-Molnar,  W. A. Goddard III,  
 A. Golubeva-Zadorozhnaya,  S. R. Gwaltney,  G. Hawkins,  A. Heyden,  
 S. Hirata,  G. Kedziora,  F. J. Keil,  C. Kelley,  Jihan Kim,  R. A. King,  
 R. Z. Khaliullin,  P. P. Korambath,  W. Kurlancheek,  A. M. Lee,  M. S. Lee,  
 S. V. Levchenko,  Ching Yeh Lin,  D. Liotard,  R. C. Lochan,  I. Lotan,  
 P. E. Maslen,  N. Nair,  D. P. O'Neill,  D. Neuhauser,  E. Neuscamman,  
 C. M. Oana,  R. Olson,  B. Peters,  R. Peverati,  P. A. Pieniazek,  
 Y. M. Rhee,  J. Ritchie,  M. A. Rohrdanz,  E. Rosta,  N. J. Russ,  
 H. F. Schaefer III,  N. E. Schultz,  N. Shenvi,  A. C. Simmonett,  A. Sodt,  
 D. Stuck,  K. S. Thanthiriwatte,  V. Vanovschi,  Tao Wang,  A. Warshel,  
 C. F. Williams,  Q. Wu,  X. Xu,  W. Zhang

 Please cite Q-Chem as follows:
 Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
 DOI: 10.1080/00268976.2014.952696

 Q-Chem 5.1.2 for Intel X86 EM64T Linux

 Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
 http://arma.sourceforge.net/

Compilation information
-----------------------

 SVN revision             | 29783
 SVN branch               | trunk
 Last SVN revision        | 29781
 Last SVN author          | ilyak
 Hostname                 | osmium
 User                     | eric
 System                   | Linux-4.19.8-arch1-1-ARCH
 Processor                | x86_64
 Compiler                 | GNU
 C compiler version       | 8.2.1
 CXX compiler version     | 8.2.1
 Fortran compiler version | 8.2.1
 Configuration time       | 2018-12-16 22:52:03


 Q-Chem begins on Mon Dec 17 00:00:12 2018  

Host: osmium
0

     Scratch files written to /tmp/qchem/qchem18367//
Input Ideriv = 2
Curr. Ideriv = -1
Max.  Ideriv = 2

Checking the input file for inconsistencies... 	...done.

--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
 Divinylbenzene, Raman (numerical), RB3LYP/STO-3G
$end

$rem
 jobtype = freq
 method = b3lyp
 basis = sto-3g
 doraman = true
$end

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

 Total QAlloc Memory Limit   2000 MB
 Mega-Array Size       188 MB
 MEM_STATIC part       192 MB
 A cutoff of  1.0D-11 yielded    402 shell pairs
 There are      1776 function pairs
 Smallest overlap matrix eigenvalue = 1.71E-01
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 70.000000 electrons

 -----------------------------------------------------------------------
  General SCF calculation program by
  Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
  David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
  Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky
 -----------------------------------------------------------------------
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 A restricted SCF calculation will be
 performed using DIIS
 SCF converges when DIIS error is below 1.0e-08
 ---------------------------------------
  Cycle       Energy         DIIS error
 ---------------------------------------
    1    -381.9237708858      1.39e-01  
    2    -382.2936857126      3.10e-03  
    3    -382.2938865072      3.37e-03  
    4    -382.2996520741      1.12e-03  
    5    -382.3003056341      3.23e-04  
    6    -382.3003614711      3.18e-05  
    7    -382.3003620830      4.08e-06  
    8    -382.3003620943      8.07e-07  
    9    -382.3003620948      2.35e-07  
   10    -382.3003620948      1.01e-07  
   11    -382.3003620948      8.88e-09  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 4.03s  wall 4.00s 
 SCF   energy in the final basis set =     -382.3003620948
 Total energy in the final basis set =     -382.3003620948

 --------------------------------------------------------------
             Orbital Energies (a.u.) and Symmetries
 --------------------------------------------------------------

 Alpha MOs, Restricted
 -- Occupied --                  
-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005
  1 Bu    1 Ag    2 Bu    2 Ag    3 Bu    3 Ag    4 Bu    4 Ag                 
 -9.992  -9.992  -0.818  -0.755  -0.721  -0.704  -0.670  -0.585
  5 Ag    5 Bu    6 Ag    6 Bu    7 Ag    7 Bu    8 Bu    8 Ag                 
 -0.561  -0.532  -0.512  -0.462  -0.439  -0.410  -0.400  -0.397
  9 Ag    9 Bu   10 Ag   11 Ag   10 Bu   11 Bu   12 Bu   12 Ag                 
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.281  -0.263
 13 Bu   14 Bu   13 Ag    1 Au   15 Bu   14 Ag   15 Ag    1 Bg                 
 -0.216  -0.198  -0.160
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.050   0.091   0.116   0.181   0.280   0.319   0.330   0.365
  3 Au    4 Au    4 Bg    5 Au    5 Bg   16 Ag   16 Bu   17 Bu                 
  0.370   0.413   0.416   0.422   0.446   0.469   0.496   0.539
 17 Ag   18 Bu   18 Ag   19 Bu   19 Ag   20 Bu   20 Ag   21 Ag                 
  0.571   0.587   0.610   0.627   0.646   0.693   0.743   0.806
 21 Bu   22 Ag   22 Bu   23 Bu   23 Ag   24 Ag   24 Bu   25 Ag                 
  0.816
 25 Bu                                                                         

 Beta MOs, Restricted
 -- Occupied --                  
-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005
  1 Bu    1 Ag    2 Bu    2 Ag    3 Bu    3 Ag    4 Bu    4 Ag                 
 -9.992  -9.992  -0.818  -0.755  -0.721  -0.704  -0.670  -0.585
  5 Ag    5 Bu    6 Ag    6 Bu    7 Ag    7 Bu    8 Bu    8 Ag                 
 -0.561  -0.532  -0.512  -0.462  -0.439  -0.410  -0.400  -0.397
  9 Ag    9 Bu   10 Ag   11 Ag   10 Bu   11 Bu   12 Bu   12 Ag                 
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.281  -0.263
 13 Bu   14 Bu   13 Ag    1 Au   15 Bu   14 Ag   15 Ag    1 Bg                 
 -0.216  -0.198  -0.160
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.050   0.091   0.116   0.181   0.280   0.319   0.330   0.365
  3 Au    4 Au    4 Bg    5 Au    5 Bg   16 Ag   16 Bu   17 Bu                 
  0.370   0.413   0.416   0.422   0.446   0.469   0.496   0.539
 17 Ag   18 Bu   18 Ag   19 Bu   19 Ag   20 Bu   20 Ag   21 Ag                 
  0.571   0.587   0.610   0.627   0.646   0.693   0.743   0.806
 21 Bu   22 Ag   22 Bu   23 Bu   23 Ag   24 Ag   24 Bu   25 Ag                 
  0.816
 25 Bu                                                                         
 --------------------------------------------------------------

          Ground-State Mulliken Net Atomic Charges

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

 -----------------------------------------------------------------
                    Cartesian Multipole Moments
 -----------------------------------------------------------------
    Charge (ESU x 10^10)
                 0.0000
    Dipole Moment (Debye)
         X      -0.0000      Y       0.0000      Z       0.0000
       Tot       0.0000
    Quadrupole Moments (Debye-Ang)
        XX     -50.9644     XY      -0.1107     YY     -50.1432
        XZ      -0.0000     YZ      -0.0000     ZZ     -58.5742
    Octopole Moments (Debye-Ang^2)
       XXX      -0.0000    XXY      -0.0000    XYY      -0.0000
       YYY       0.0000    XXZ      -0.0000    XYZ      -0.0000
       YYZ      -0.0000    XZZ      -0.0000    YZZ       0.0000
       ZZZ       0.0000
    Hexadecapole Moments (Debye-Ang^3)
      XXXX   -1811.1616   XXXY       0.4958   XXYY    -358.4243
      XYYY       3.4692   YYYY    -329.5792   XXXZ       0.0000
      XXYZ      -0.0000   XYYZ      -0.0000   YYYZ       0.0000
      XXZZ    -356.7119   XYZZ      -0.0670   YYZZ     -72.1347
      XZZZ      -0.0000   YZZZ       0.0000   ZZZZ     -47.5456
 -----------------------------------------------------------------
 Calculating MO derivatives via CPSCF
   1         3          60      0.286410    0.099831
   2         3          60      0.013167    0.004885
   3        16          47      0.000374    0.000161
   4        61           2      0.000004    0.000003
   5        63           0      0.000000    0.000000    Roots Converged
 Time for AOints: 0.3 s (CPU) 0.3 s (wall)
 ------------------------------------------------------------------------------
                     AOints        : Timing summary (seconds)
 ------------------------------------------------------------------------------
     job step          cpu (% of tot)      sys (% of tot)     wall (% of tot)
 ------------------------------------------------------------------------------
  cpscf_lag         0.3513E+02 (51.2)   0.5740E-03 (29.5)   0.3526E+02 (51.3)
  iterzp            0.3313E+02 (48.3)   0.1370E-02 (70.4)   0.3316E+02 (48.2)
  make_fx           0.0000E+00 ( 0.0)   0.0000E+00 ( 0.0)   0.0000E+00 ( 0.0)
  AOints            0.3232E+00 ( 0.5)   0.0000E+00 ( 0.0)   0.3236E+00 ( 0.5)
 ------------------------------------------------------------------------------
   Grand Totals     0.6859E+02          0.1945E-02          0.6876E+02
 ------------------------------------------------------------------------------
 Calculating analytic Hessian of the SCF energy
 Polarizability Matrix (a.u.)
            1           2           3
    1-126.7909179   8.1622816  -0.0000000
    2   8.1622816 -68.1660968   0.0000000
    3  -0.0000000   0.0000000 -11.2456351

 Direct stationary perturbation theory relativistic correction:

 rels  =       0.083833231210
 relv  =      -0.407292108616
 rel2e =       0.218829685175
 E_rel =      -0.104629192230

 Hessian of the SCF Energy
            1           2           3           4           5           6
    1   0.6869585  -0.0336966   0.0000000  -0.2402116   0.1743560  -0.0000000
    2  -0.0336966   0.8250982  -0.0000000   0.0874598  -0.2979542   0.0000000
    3   0.0000000  -0.0000000   0.1530188  -0.0000000   0.0000000  -0.0623296
    4  -0.2402116   0.0874598  -0.0000000   0.7989967   0.0260418  -0.0000000
    5   0.1743560  -0.2979542   0.0000000   0.0260418   0.8695306  -0.0000000
    6  -0.0000000   0.0000000  -0.0623296  -0.0000000  -0.0000000   0.1368739
    7  -0.0610467   0.0809230  -0.0000000  -0.3963671  -0.1013141   0.0000000
    8   0.0082781   0.0679885  -0.0000000  -0.0005140  -0.1582157   0.0000000
    9   0.0000000  -0.0000000   0.0091074   0.0000000  -0.0000000  -0.0632187
   10   0.0058272   0.0192283   0.0000000  -0.0105055  -0.0407802  -0.0000000
   11   0.0192283  -0.0898186   0.0000000  -0.1146309   0.0163127  -0.0000000
   12  -0.0000000   0.0000000  -0.0095752   0.0000000  -0.0000000   0.0089249
   13  -0.0105055  -0.1146309   0.0000000  -0.0811529   0.0270090  -0.0000000
   14  -0.0407802   0.0163127  -0.0000000   0.0270090  -0.0067705   0.0000000
   15   0.0000000   0.0000000   0.0089249  -0.0000000  -0.0000000  -0.0077026
   16  -0.1518632  -0.0268369  -0.0000000   0.0740667  -0.0021657   0.0000000
   17  -0.1097487  -0.3806800   0.0000000   0.0613503  -0.0611755   0.0000000
   18   0.0000000   0.0000000  -0.0646677  -0.0000000   0.0000000   0.0076049
   19   0.0101036   0.0249081   0.0000000  -0.1011785  -0.1014680   0.0000000
   20  -0.0127406  -0.0147755   0.0000000  -0.1011670  -0.3723359   0.0000000
   21  -0.0000000  -0.0000000   0.0025064   0.0000000   0.0000000  -0.0417821
   22  -0.0040648  -0.0034313  -0.0000000  -0.0141353   0.0273429  -0.0000000
   23  -0.0019773   0.0000459  -0.0000000  -0.0121399   0.0097348   0.0000000
   24   0.0000000   0.0000000   0.0088487   0.0000000   0.0000000   0.0038814
   25  -0.0054690   0.0011038  -0.0000000  -0.0005517   0.0005698  -0.0000000
   26  -0.0003233   0.0012907   0.0000000   0.0008061   0.0010906  -0.0000000
   27   0.0000000   0.0000000   0.0089358  -0.0000000   0.0000000  -0.0009744
   28   0.0123286  -0.0118151   0.0000000  -0.0014688  -0.0023472  -0.0000000
   29   0.0233378  -0.0158086   0.0000000  -0.0038302  -0.0039364  -0.0000000
   30   0.0000000  -0.0000000   0.0028181  -0.0000000   0.0000000   0.0079378
   31  -0.0041514   0.0001554  -0.0000000   0.0084448  -0.0010602   0.0000000
   32   0.0013889  -0.0003215   0.0000000  -0.0005027  -0.0064084  -0.0000000
   33   0.0000000   0.0000000  -0.0010252   0.0000000  -0.0000000   0.0069969
   34   0.0009929   0.0009097   0.0000000  -0.0008306   0.0015781  -0.0000000
   35  -0.0014927   0.0002701  -0.0000000   0.0025815  -0.0005351   0.0000000
   36   0.0000000   0.0000000  -0.0000603  -0.0000000   0.0000000  -0.0004809
   37   0.0001642   0.0000933   0.0000000   0.0003042  -0.0017442  -0.0000000
   38   0.0000354   0.0001774  -0.0000000   0.0001699  -0.0001254  -0.0000000
   39   0.0000000   0.0000000   0.0001002   0.0000000   0.0000000  -0.0000240
   40   0.0001031   0.0001353   0.0000000  -0.0000041  -0.0001636  -0.0000000
   41  -0.0000998   0.0000375  -0.0000000  -0.0000306   0.0003338   0.0000000
   42   0.0000000   0.0000000   0.0001432   0.0000000   0.0000000  -0.0002430
   43  -0.0000808   0.0000284  -0.0000000   0.0002381  -0.0003118  -0.0000000
   44  -0.0001549  -0.0000259  -0.0000000  -0.0000443   0.0004673  -0.0000000
   45  -0.0000000  -0.0000000  -0.0000686  -0.0000000  -0.0000000   0.0000236
   46  -0.1878788  -0.0168429  -0.0000000  -0.0389003   0.0035051   0.0000000
   47  -0.0425443  -0.1234177  -0.0000000   0.0312011   0.0073693   0.0000000
   48  -0.0000000   0.0000000  -0.0694290   0.0000000   0.0000000   0.0039184
   49  -0.0464197   0.0231699   0.0000000   0.0012974  -0.0063882   0.0000000
   50   0.0138000   0.0174003   0.0000000  -0.0065907   0.0001888  -0.0000000
   51  -0.0000000  -0.0000000   0.0061765   0.0000000  -0.0000000   0.0012001
   52  -0.0061417  -0.0310097   0.0000000   0.0022837  -0.0020875   0.0000000
   53   0.0039750  -0.0017511   0.0000000   0.0018565   0.0015948  -0.0000000
   54   0.0000000  -0.0000000   0.0022389  -0.0000000  -0.0000000  -0.0006263
   55   0.0002395   0.0025222  -0.0000000  -0.0004089  -0.0004664  -0.0000000
   56   0.0008348  -0.0038649  -0.0000000   0.0010417   0.0009146  -0.0000000
   57   0.0000000   0.0000000   0.0131574  -0.0000000  -0.0000000  -0.0000646
   58   0.0011157  -0.0023737  -0.0000000   0.0000837  -0.0001058   0.0000000
   59  -0.0016761  -0.0002033  -0.0000000  -0.0000673  -0.0000801   0.0000000
   60  -0.0000000   0.0000000  -0.0088207   0.0000000  -0.0000000   0.0000842
            7           8           9          10          11          12
    1  -0.0610467   0.0082781   0.0000000   0.0058272   0.0192283  -0.0000000
    2   0.0809230   0.0679885  -0.0000000   0.0192283  -0.0898186   0.0000000
    3  -0.0000000  -0.0000000   0.0091074   0.0000000   0.0000000  -0.0095752
    4  -0.3963671  -0.0005140   0.0000000  -0.0105055  -0.1146309   0.0000000
    5  -0.1013141  -0.1582157  -0.0000000  -0.0407802   0.0163127  -0.0000000
    6   0.0000000   0.0000000  -0.0632187  -0.0000000  -0.0000000   0.0089249
    7   0.8333465  -0.0410973  -0.0000000  -0.1518632  -0.0268369   0.0000000
    8  -0.0410973   0.8365579  -0.0000000  -0.1097487  -0.3806800   0.0000000
    9  -0.0000000  -0.0000000   0.1379814   0.0000000   0.0000000  -0.0646677
   10  -0.1518632  -0.1097487   0.0000000   0.6869585  -0.0336966  -0.0000000
   11  -0.0268369  -0.3806800   0.0000000  -0.0336966   0.8250982  -0.0000000
   12   0.0000000   0.0000000  -0.0646677  -0.0000000  -0.0000000   0.1530188
   13   0.0740667   0.0613503  -0.0000000  -0.2402116   0.0874598  -0.0000000
   14  -0.0021657  -0.0611755   0.0000000   0.1743560  -0.2979542   0.0000000
   15   0.0000000   0.0000000   0.0076049  -0.0000000   0.0000000  -0.0623296
   16  -0.0480749  -0.0456312   0.0000000  -0.0610467   0.0809230   0.0000000
   17  -0.0456312  -0.0383106   0.0000000   0.0082781   0.0679885   0.0000000
   18   0.0000000   0.0000000  -0.0074348   0.0000000  -0.0000000   0.0091074
   19  -0.0047019  -0.0336906   0.0000000  -0.0054690   0.0011038  -0.0000000
   20   0.0058980   0.0007587   0.0000000  -0.0003233   0.0012907   0.0000000
   21  -0.0000000  -0.0000000   0.0035334  -0.0000000  -0.0000000   0.0089358
   22  -0.2128661   0.1666753  -0.0000000   0.0123286  -0.0118151  -0.0000000
   23   0.1667978  -0.2571348   0.0000000   0.0233378  -0.0158086  -0.0000000
   24  -0.0000000   0.0000000  -0.0430069   0.0000000   0.0000000   0.0028181
   25  -0.0037021   0.0024205   0.0000000   0.0101036   0.0249081  -0.0000000
   26   0.0038024  -0.0013233   0.0000000  -0.0127406  -0.0147755   0.0000000
   27   0.0000000   0.0000000   0.0078960  -0.0000000  -0.0000000   0.0025064
   28   0.0002263  -0.0009485   0.0000000  -0.0040648  -0.0034313  -0.0000000
   29  -0.0011172   0.0003605  -0.0000000  -0.0019773   0.0000459   0.0000000
   30  -0.0000000  -0.0000000  -0.0009990   0.0000000  -0.0000000   0.0088487
   31  -0.0240001  -0.0216736  -0.0000000  -0.1878788  -0.0168429   0.0000000
   32  -0.0340800   0.0002005   0.0000000  -0.0425443  -0.1234177  -0.0000000
   33  -0.0000000   0.0000000   0.0035398   0.0000000   0.0000000  -0.0694290
   34   0.0011543   0.0049451  -0.0000000  -0.0464197   0.0231699   0.0000000
   35  -0.0045674  -0.0062071  -0.0000000   0.0138000   0.0174003   0.0000000
   36   0.0000000   0.0000000   0.0009278  -0.0000000  -0.0000000   0.0061765
   37  -0.0056444   0.0018596   0.0000000  -0.0061417  -0.0310097  -0.0000000
   38   0.0000972   0.0005303   0.0000000   0.0039750  -0.0017511  -0.0000000
   39  -0.0000000  -0.0000000   0.0020427   0.0000000  -0.0000000   0.0022389
   40   0.0005930   0.0002817   0.0000000   0.0002395   0.0025222   0.0000000
   41  -0.0004040  -0.0006328  -0.0000000   0.0008348  -0.0038649  -0.0000000
   42   0.0000000  -0.0000000  -0.0004712  -0.0000000  -0.0000000   0.0131574
   43  -0.0034603   0.0024316  -0.0000000   0.0011157  -0.0023737   0.0000000
   44  -0.0026095   0.0008472  -0.0000000  -0.0016761  -0.0002033  -0.0000000
   45  -0.0000000   0.0000000   0.0003812   0.0000000   0.0000000  -0.0088207
   46   0.0050490   0.0053656  -0.0000000  -0.0041514   0.0001554   0.0000000
   47   0.0013905  -0.0046294   0.0000000   0.0013889  -0.0003215  -0.0000000
   48  -0.0000000   0.0000000   0.0076053  -0.0000000  -0.0000000  -0.0010252
   49  -0.0027422  -0.0006297   0.0000000   0.0009929   0.0009097  -0.0000000
   50   0.0009291   0.0017551  -0.0000000  -0.0014927   0.0002701   0.0000000
   51  -0.0000000  -0.0000000  -0.0002049  -0.0000000   0.0000000  -0.0000603
   52   0.0001593   0.0001056  -0.0000000   0.0001642   0.0000933  -0.0000000
   53  -0.0000573  -0.0001946  -0.0000000   0.0000354   0.0001774  -0.0000000
   54  -0.0000000   0.0000000  -0.0000541   0.0000000  -0.0000000   0.0001002
   55  -0.0001850   0.0003790   0.0000000   0.0001031   0.0001353   0.0000000
   56   0.0000746  -0.0003223   0.0000000  -0.0000998   0.0000375   0.0000000
   57   0.0000000   0.0000000  -0.0009366  -0.0000000   0.0000000   0.0001432
   58   0.0000588  -0.0001590  -0.0000000  -0.0000808   0.0000284  -0.0000000
   59  -0.0000321  -0.0001727  -0.0000000  -0.0001549  -0.0000259  -0.0000000
   60  -0.0000000  -0.0000000   0.0003742  -0.0000000  -0.0000000  -0.0000686
           13          14          15          16          17          18
    1  -0.0105055  -0.0407802   0.0000000  -0.1518632  -0.1097487   0.0000000
    2  -0.1146309   0.0163127   0.0000000  -0.0268369  -0.3806800   0.0000000
    3   0.0000000  -0.0000000   0.0089249  -0.0000000   0.0000000  -0.0646677
    4  -0.0811529   0.0270090  -0.0000000   0.0740667   0.0613503  -0.0000000
    5   0.0270090  -0.0067705  -0.0000000  -0.0021657  -0.0611755   0.0000000
    6  -0.0000000   0.0000000  -0.0077026   0.0000000   0.0000000   0.0076049
    7   0.0740667  -0.0021657   0.0000000  -0.0480749  -0.0456312   0.0000000
    8   0.0613503  -0.0611755   0.0000000  -0.0456312  -0.0383106   0.0000000
    9  -0.0000000   0.0000000   0.0076049   0.0000000   0.0000000  -0.0074348
   10  -0.2402116   0.1743560  -0.0000000  -0.0610467   0.0082781   0.0000000
   11   0.0874598  -0.2979542   0.0000000   0.0809230   0.0679885  -0.0000000
   12  -0.0000000   0.0000000  -0.0623296   0.0000000   0.0000000   0.0091074
   13   0.7989967   0.0260418   0.0000000  -0.3963671  -0.0005140  -0.0000000
   14   0.0260418   0.8695306  -0.0000000  -0.1013141  -0.1582157   0.0000000
   15   0.0000000  -0.0000000   0.1368739  -0.0000000   0.0000000  -0.0632187
   16  -0.3963671  -0.1013141  -0.0000000   0.8333465  -0.0410973   0.0000000
   17  -0.0005140  -0.1582157   0.0000000  -0.0410973   0.8365579  -0.0000000
   18  -0.0000000   0.0000000  -0.0632187   0.0000000  -0.0000000   0.1379814
   19  -0.0005517   0.0005698   0.0000000  -0.0037021   0.0024205   0.0000000
   20   0.0008061   0.0010906  -0.0000000   0.0038024  -0.0013233   0.0000000
   21  -0.0000000   0.0000000  -0.0009744   0.0000000   0.0000000   0.0078960
   22  -0.0014688  -0.0023472  -0.0000000   0.0002263  -0.0009485  -0.0000000
   23  -0.0038302  -0.0039364   0.0000000  -0.0011172   0.0003605   0.0000000
   24  -0.0000000   0.0000000   0.0079378   0.0000000   0.0000000  -0.0009990
   25  -0.1011785  -0.1014680   0.0000000  -0.0047019  -0.0336906  -0.0000000
   26  -0.1011670  -0.3723359   0.0000000   0.0058980   0.0007587  -0.0000000
   27   0.0000000   0.0000000  -0.0417821  -0.0000000  -0.0000000   0.0035334
   28  -0.0141353   0.0273429  -0.0000000  -0.2128661   0.1666753  -0.0000000
   29  -0.0121399   0.0097348  -0.0000000   0.1667978  -0.2571348   0.0000000
   30   0.0000000   0.0000000   0.0038814  -0.0000000   0.0000000  -0.0430069
   31  -0.0389003   0.0035051   0.0000000   0.0050490   0.0053656  -0.0000000
   32   0.0312011   0.0073693   0.0000000   0.0013905  -0.0046294  -0.0000000
   33   0.0000000   0.0000000   0.0039184  -0.0000000  -0.0000000   0.0076053
   34   0.0012974  -0.0063882  -0.0000000  -0.0027422  -0.0006297  -0.0000000
   35  -0.0065907   0.0001888   0.0000000   0.0009291   0.0017551  -0.0000000
   36   0.0000000  -0.0000000   0.0012001  -0.0000000  -0.0000000  -0.0002049
   37   0.0022837  -0.0020875  -0.0000000   0.0001593   0.0001056   0.0000000
   38   0.0018565   0.0015948   0.0000000  -0.0000573  -0.0001946   0.0000000
   39   0.0000000  -0.0000000  -0.0006263  -0.0000000  -0.0000000  -0.0000541
   40  -0.0004089  -0.0004664  -0.0000000  -0.0001850   0.0003790   0.0000000
   41   0.0010417   0.0009146   0.0000000   0.0000746  -0.0003223   0.0000000
   42   0.0000000  -0.0000000  -0.0000646  -0.0000000  -0.0000000  -0.0009366
   43   0.0000837  -0.0001058  -0.0000000   0.0000588  -0.0001590  -0.0000000
   44  -0.0000673  -0.0000801  -0.0000000  -0.0000321  -0.0001727   0.0000000
   45  -0.0000000   0.0000000   0.0000842   0.0000000   0.0000000   0.0003742
   46   0.0084448  -0.0010602  -0.0000000  -0.0240001  -0.0216736  -0.0000000
   47  -0.0005027  -0.0064084   0.0000000  -0.0340800   0.0002005   0.0000000
   48   0.0000000   0.0000000   0.0069969  -0.0000000  -0.0000000   0.0035398
   49  -0.0008306   0.0015781   0.0000000   0.0011543   0.0049451  -0.0000000
   50   0.0025815  -0.0005351  -0.0000000  -0.0045674  -0.0062071  -0.0000000
   51   0.0000000  -0.0000000  -0.0004809  -0.0000000  -0.0000000   0.0009278
   52   0.0003042  -0.0017442  -0.0000000  -0.0056444   0.0018596   0.0000000
   53   0.0001699  -0.0001254  -0.0000000   0.0000972   0.0005303   0.0000000
   54  -0.0000000  -0.0000000  -0.0000240   0.0000000   0.0000000   0.0020427
   55  -0.0000041  -0.0001636   0.0000000   0.0005930   0.0002817  -0.0000000
   56  -0.0000306   0.0003338  -0.0000000  -0.0004040  -0.0006328  -0.0000000
   57   0.0000000  -0.0000000  -0.0002430  -0.0000000   0.0000000  -0.0004712
   58   0.0002381  -0.0003118   0.0000000  -0.0034603   0.0024316  -0.0000000
   59  -0.0000443   0.0004673  -0.0000000  -0.0026095   0.0008472   0.0000000
   60  -0.0000000   0.0000000   0.0000236   0.0000000   0.0000000   0.0003812
           19          20          21          22          23          24
    1   0.0101036  -0.0127406  -0.0000000  -0.0040648  -0.0019773   0.0000000
    2   0.0249081  -0.0147755  -0.0000000  -0.0034313   0.0000459   0.0000000
    3   0.0000000   0.0000000   0.0025064  -0.0000000  -0.0000000   0.0088487
    4  -0.1011785  -0.1011670   0.0000000  -0.0141353  -0.0121399   0.0000000
    5  -0.1014680  -0.3723359   0.0000000   0.0273429   0.0097348   0.0000000
    6   0.0000000   0.0000000  -0.0417821  -0.0000000   0.0000000   0.0038814
    7  -0.0047019   0.0058980  -0.0000000  -0.2128661   0.1667978  -0.0000000
    8  -0.0336906   0.0007587  -0.0000000   0.1666753  -0.2571348   0.0000000
    9   0.0000000   0.0000000   0.0035334  -0.0000000   0.0000000  -0.0430069
   10  -0.0054690  -0.0003233  -0.0000000   0.0123286   0.0233378   0.0000000
   11   0.0011038   0.0012907  -0.0000000  -0.0118151  -0.0158086   0.0000000
   12  -0.0000000   0.0000000   0.0089358  -0.0000000  -0.0000000   0.0028181
   13  -0.0005517   0.0008061  -0.0000000  -0.0014688  -0.0038302  -0.0000000
   14   0.0005698   0.0010906   0.0000000  -0.0023472  -0.0039364   0.0000000
   15   0.0000000  -0.0000000  -0.0009744  -0.0000000   0.0000000   0.0079378
   16  -0.0037021   0.0038024   0.0000000   0.0002263  -0.0011172   0.0000000
   17   0.0024205  -0.0013233   0.0000000  -0.0009485   0.0003605   0.0000000
   18   0.0000000   0.0000000   0.0078960  -0.0000000   0.0000000  -0.0009990
   19   0.1013694   0.1057414  -0.0000000   0.0019843   0.0000570  -0.0000000
   20   0.1057414   0.3831655  -0.0000000   0.0002633   0.0011463  -0.0000000
   21  -0.0000000  -0.0000000   0.0296624   0.0000000  -0.0000000  -0.0049862
   22   0.0019843   0.0002633   0.0000000   0.2254117  -0.1737534   0.0000000
   23   0.0000570   0.0011463  -0.0000000  -0.1737534   0.2635992  -0.0000000
   24  -0.0000000  -0.0000000  -0.0049862   0.0000000  -0.0000000   0.0295741
   25   0.0001235  -0.0001639  -0.0000000   0.0005437   0.0011492   0.0000000
   26  -0.0001639  -0.0002116  -0.0000000  -0.0006450  -0.0007243  -0.0000000
   27  -0.0000000  -0.0000000  -0.0011681   0.0000000  -0.0000000   0.0001582
   28   0.0005437  -0.0006450  -0.0000000  -0.0000896   0.0002292   0.0000000
   29   0.0011492  -0.0007243  -0.0000000   0.0002292  -0.0000460  -0.0000000
   30  -0.0000000  -0.0000000   0.0001582  -0.0000000  -0.0000000  -0.0011563
   31   0.0002220   0.0001258   0.0000000  -0.0008189   0.0021248  -0.0000000
   32  -0.0015141   0.0000039   0.0000000   0.0019197   0.0013460  -0.0000000
   33   0.0000000  -0.0000000   0.0001279  -0.0000000   0.0000000  -0.0041335
   34   0.0000569  -0.0000110  -0.0000000  -0.0028217   0.0007664   0.0000000
   35  -0.0000171   0.0000053  -0.0000000  -0.0042538   0.0000979  -0.0000000
   36   0.0000000  -0.0000000   0.0000391   0.0000000   0.0000000   0.0004306
   37  -0.0004776  -0.0000084  -0.0000000   0.0000531  -0.0000671   0.0000000
   38  -0.0000326   0.0000287  -0.0000000   0.0000887   0.0001489   0.0000000
   39   0.0000000   0.0000000  -0.0002032   0.0000000   0.0000000  -0.0000218
   40  -0.0000125   0.0000108  -0.0000000   0.0001123   0.0001207   0.0000000
   41   0.0000500   0.0000091  -0.0000000   0.0002629   0.0005053   0.0000000
   42   0.0000000  -0.0000000   0.0000073  -0.0000000   0.0000000   0.0000596
   43  -0.0000484  -0.0000376   0.0000000  -0.0037028  -0.0012726   0.0000000
   44  -0.0000487   0.0000013   0.0000000  -0.0007210   0.0002201   0.0000000
   45  -0.0000000   0.0000000   0.0000173   0.0000000  -0.0000000   0.0006251
   46   0.0014726  -0.0020778  -0.0000000  -0.0002879  -0.0002802   0.0000000
   47   0.0016789   0.0017249  -0.0000000   0.0012844   0.0004889  -0.0000000
   48  -0.0000000  -0.0000000  -0.0041006  -0.0000000   0.0000000   0.0000587
   49  -0.0001017  -0.0001185   0.0000000  -0.0003441  -0.0001318  -0.0000000
   50  -0.0002889   0.0001329   0.0000000  -0.0003147  -0.0000973   0.0000000
   51   0.0000000   0.0000000   0.0001347   0.0000000   0.0000000  -0.0000846
   52   0.0002853   0.0006387  -0.0000000  -0.0000146   0.0000150  -0.0000000
   53  -0.0004300  -0.0000027   0.0000000   0.0000384   0.0000144   0.0000000
   54   0.0000000   0.0000000  -0.0000458  -0.0000000  -0.0000000   0.0000080
   55  -0.0000251   0.0000767  -0.0000000  -0.0000463  -0.0000367  -0.0000000
   56  -0.0000020   0.0000305   0.0000000   0.0001221   0.0000420  -0.0000000
   57   0.0000000  -0.0000000   0.0003975  -0.0000000   0.0000000   0.0000011
   58   0.0001072  -0.0000702  -0.0000000   0.0000010   0.0000081   0.0000000
   59  -0.0000229  -0.0000151  -0.0000000   0.0000029  -0.0000026   0.0000000
   60  -0.0000000   0.0000000  -0.0001557   0.0000000   0.0000000  -0.0000130
           25          26          27          28          29          30
    1  -0.0054690  -0.0003233   0.0000000   0.0123286   0.0233378   0.0000000
    2   0.0011038   0.0012907   0.0000000  -0.0118151  -0.0158086  -0.0000000
    3  -0.0000000   0.0000000   0.0089358   0.0000000   0.0000000   0.0028181
    4  -0.0005517   0.0008061  -0.0000000  -0.0014688  -0.0038302  -0.0000000
    5   0.0005698   0.0010906   0.0000000  -0.0023472  -0.0039364   0.0000000
    6  -0.0000000  -0.0000000  -0.0009744  -0.0000000  -0.0000000   0.0079378
    7  -0.0037021   0.0038024   0.0000000   0.0002263  -0.0011172  -0.0000000
    8   0.0024205  -0.0013233   0.0000000  -0.0009485   0.0003605  -0.0000000
    9   0.0000000   0.0000000   0.0078960   0.0000000  -0.0000000  -0.0009990
   10   0.0101036  -0.0127406  -0.0000000  -0.0040648  -0.0019773   0.0000000
   11   0.0249081  -0.0147755  -0.0000000  -0.0034313   0.0000459  -0.0000000
   12  -0.0000000   0.0000000   0.0025064  -0.0000000   0.0000000   0.0088487
   13  -0.1011785  -0.1011670   0.0000000  -0.0141353  -0.0121399   0.0000000
   14  -0.1014680  -0.3723359   0.0000000   0.0273429   0.0097348   0.0000000
   15   0.0000000   0.0000000  -0.0417821  -0.0000000  -0.0000000   0.0038814
   16  -0.0047019   0.0058980  -0.0000000  -0.2128661   0.1667978  -0.0000000
   17  -0.0336906   0.0007587  -0.0000000   0.1666753  -0.2571348   0.0000000
   18  -0.0000000  -0.0000000   0.0035334  -0.0000000   0.0000000  -0.0430069
   19   0.0001235  -0.0001639  -0.0000000   0.0005437   0.0011492  -0.0000000
   20  -0.0001639  -0.0002116  -0.0000000  -0.0006450  -0.0007243  -0.0000000
   21  -0.0000000  -0.0000000  -0.0011681  -0.0000000  -0.0000000   0.0001582
   22   0.0005437  -0.0006450   0.0000000  -0.0000896   0.0002292  -0.0000000
   23   0.0011492  -0.0007243  -0.0000000   0.0002292  -0.0000460  -0.0000000
   24   0.0000000  -0.0000000   0.0001582   0.0000000  -0.0000000  -0.0011563
   25   0.1013694   0.1057414  -0.0000000   0.0019843   0.0000570   0.0000000
   26   0.1057414   0.3831655  -0.0000000   0.0002633   0.0011463  -0.0000000
   27  -0.0000000  -0.0000000   0.0296624  -0.0000000   0.0000000  -0.0049862
   28   0.0019843   0.0002633  -0.0000000   0.2254117  -0.1737534   0.0000000
   29   0.0000570   0.0011463   0.0000000  -0.1737534   0.2635992  -0.0000000
   30   0.0000000  -0.0000000  -0.0049862   0.0000000  -0.0000000   0.0295741
   31   0.0014726  -0.0020778   0.0000000  -0.0002879  -0.0002802  -0.0000000
   32   0.0016789   0.0017249   0.0000000   0.0012844   0.0004889   0.0000000
   33  -0.0000000  -0.0000000  -0.0041006   0.0000000   0.0000000   0.0000587
   34  -0.0001017  -0.0001185  -0.0000000  -0.0003441  -0.0001318   0.0000000
   35  -0.0002889   0.0001329   0.0000000  -0.0003147  -0.0000973   0.0000000
   36   0.0000000   0.0000000   0.0001347  -0.0000000   0.0000000  -0.0000846
   37   0.0002853   0.0006387   0.0000000  -0.0000146   0.0000150  -0.0000000
   38  -0.0004300  -0.0000027  -0.0000000   0.0000384   0.0000144   0.0000000
   39   0.0000000  -0.0000000  -0.0000458   0.0000000   0.0000000   0.0000080
   40  -0.0000251   0.0000767   0.0000000  -0.0000463  -0.0000367   0.0000000
   41  -0.0000020   0.0000305  -0.0000000   0.0001221   0.0000420  -0.0000000
   42   0.0000000   0.0000000   0.0003975   0.0000000   0.0000000   0.0000011
   43   0.0001072  -0.0000702   0.0000000   0.0000010   0.0000081   0.0000000
   44  -0.0000229  -0.0000151  -0.0000000   0.0000029  -0.0000026  -0.0000000
   45   0.0000000  -0.0000000  -0.0001557  -0.0000000  -0.0000000  -0.0000130
   46   0.0002220   0.0001258  -0.0000000  -0.0008189   0.0021248   0.0000000
   47  -0.0015141   0.0000039  -0.0000000   0.0019197   0.0013460  -0.0000000
   48  -0.0000000  -0.0000000   0.0001279   0.0000000  -0.0000000  -0.0041335
   49   0.0000569  -0.0000110  -0.0000000  -0.0028217   0.0007664  -0.0000000
   50  -0.0000171   0.0000053   0.0000000  -0.0042538   0.0000979   0.0000000
   51  -0.0000000   0.0000000   0.0000391   0.0000000   0.0000000   0.0004306
   52  -0.0004776  -0.0000084   0.0000000   0.0000531  -0.0000671   0.0000000
   53  -0.0000326   0.0000287   0.0000000   0.0000887   0.0001489   0.0000000
   54   0.0000000   0.0000000  -0.0002032  -0.0000000   0.0000000  -0.0000218
   55  -0.0000125   0.0000108   0.0000000   0.0001123   0.0001207  -0.0000000
   56   0.0000500   0.0000091   0.0000000   0.0002629   0.0005053   0.0000000
   57  -0.0000000   0.0000000   0.0000073   0.0000000  -0.0000000   0.0000596
   58  -0.0000484  -0.0000376  -0.0000000  -0.0037028  -0.0012726   0.0000000
   59  -0.0000487   0.0000013  -0.0000000  -0.0007210   0.0002201   0.0000000
   60   0.0000000  -0.0000000   0.0000173  -0.0000000  -0.0000000   0.0006251
           31          32          33          34          35          36
    1  -0.0041514   0.0013889   0.0000000   0.0009929  -0.0014927   0.0000000
    2   0.0001554  -0.0003215   0.0000000   0.0009097   0.0002701   0.0000000
    3  -0.0000000   0.0000000  -0.0010252   0.0000000  -0.0000000  -0.0000603
    4   0.0084448  -0.0005027   0.0000000  -0.0008306   0.0025815  -0.0000000
    5  -0.0010602  -0.0064084  -0.0000000   0.0015781  -0.0005351   0.0000000
    6   0.0000000  -0.0000000   0.0069969  -0.0000000   0.0000000  -0.0004809
    7  -0.0240001  -0.0340800  -0.0000000   0.0011543  -0.0045674   0.0000000
    8  -0.0216736   0.0002005   0.0000000   0.0049451  -0.0062071   0.0000000
    9  -0.0000000   0.0000000   0.0035398  -0.0000000  -0.0000000   0.0009278
   10  -0.1878788  -0.0425443   0.0000000  -0.0464197   0.0138000  -0.0000000
   11  -0.0168429  -0.1234177   0.0000000   0.0231699   0.0174003  -0.0000000
   12   0.0000000  -0.0000000  -0.0694290   0.0000000   0.0000000   0.0061765
   13  -0.0389003   0.0312011   0.0000000   0.0012974  -0.0065907   0.0000000
   14   0.0035051   0.0073693   0.0000000  -0.0063882   0.0001888  -0.0000000
   15   0.0000000   0.0000000   0.0039184  -0.0000000   0.0000000   0.0012001
   16   0.0050490   0.0013905  -0.0000000  -0.0027422   0.0009291  -0.0000000
   17   0.0053656  -0.0046294  -0.0000000  -0.0006297   0.0017551  -0.0000000
   18  -0.0000000  -0.0000000   0.0076053  -0.0000000  -0.0000000  -0.0002049
   19   0.0002220  -0.0015141   0.0000000   0.0000569  -0.0000171   0.0000000
   20   0.0001258   0.0000039  -0.0000000  -0.0000110   0.0000053  -0.0000000
   21   0.0000000   0.0000000   0.0001279  -0.0000000  -0.0000000   0.0000391
   22  -0.0008189   0.0019197  -0.0000000  -0.0028217  -0.0042538   0.0000000
   23   0.0021248   0.0013460   0.0000000   0.0007664   0.0000979   0.0000000
   24  -0.0000000  -0.0000000  -0.0041335   0.0000000  -0.0000000   0.0004306
   25   0.0014726   0.0016789  -0.0000000  -0.0001017  -0.0002889   0.0000000
   26  -0.0020778   0.0017249  -0.0000000  -0.0001185   0.0001329   0.0000000
   27   0.0000000   0.0000000  -0.0041006  -0.0000000   0.0000000   0.0001347
   28  -0.0002879   0.0012844   0.0000000  -0.0003441  -0.0003147  -0.0000000
   29  -0.0002802   0.0004889   0.0000000  -0.0001318  -0.0000973   0.0000000
   30  -0.0000000   0.0000000   0.0000587   0.0000000   0.0000000  -0.0000846
   31   0.7137202  -0.1907091   0.0000000  -0.3919654   0.2740583  -0.0000000
   32  -0.1907091   0.9577358  -0.0000000   0.2924299  -0.4360857   0.0000000
   33   0.0000000  -0.0000000   0.1355695  -0.0000000  -0.0000000  -0.0467781
   34  -0.3919654   0.2924299  -0.0000000   0.9132044  -0.1551959   0.0000000
   35   0.2740583  -0.4360857  -0.0000000  -0.1551959   0.9059122  -0.0000000
   36  -0.0000000   0.0000000  -0.0467781   0.0000000  -0.0000000   0.1128439
   37  -0.0803148  -0.0781933  -0.0000000   0.0093814   0.0304362   0.0000000
   38  -0.0748544  -0.3913107   0.0000000  -0.0112444  -0.0133192   0.0000000
   39  -0.0000000   0.0000000  -0.0429237  -0.0000000  -0.0000000   0.0055843
   40  -0.0146694  -0.0113081   0.0000000  -0.3919057  -0.0704859  -0.0000000
   41   0.0305107   0.0091178  -0.0000000  -0.0729807  -0.0851188  -0.0000000
   42   0.0000000   0.0000000   0.0067964  -0.0000000  -0.0000000  -0.0390250
   43   0.0126539   0.0278409  -0.0000000  -0.0884114  -0.0790837   0.0000000
   44  -0.0085025  -0.0158964   0.0000000  -0.0770712  -0.3845664   0.0000000
   45  -0.0000000  -0.0000000   0.0045998   0.0000000   0.0000000  -0.0407906
   46   0.0019027  -0.0007319  -0.0000000  -0.0004931   0.0008504  -0.0000000
   47  -0.0007319  -0.0001053  -0.0000000   0.0004164   0.0000291   0.0000000
   48   0.0000000  -0.0000000  -0.0009709  -0.0000000   0.0000000   0.0001006
   49  -0.0004931   0.0004164   0.0000000  -0.0000192  -0.0003653  -0.0000000
   50   0.0008504   0.0000291  -0.0000000  -0.0003653   0.0001828   0.0000000
   51   0.0000000   0.0000000   0.0001006  -0.0000000   0.0000000   0.0000096
   52   0.0000496   0.0001439   0.0000000  -0.0000812  -0.0000351  -0.0000000
   53   0.0000053   0.0000250  -0.0000000  -0.0000119  -0.0000081   0.0000000
   54   0.0000000  -0.0000000  -0.0000000   0.0000000  -0.0000000  -0.0000053
   55  -0.0000490  -0.0000651  -0.0000000   0.0000343   0.0000285   0.0000000
   56  -0.0000482  -0.0000263  -0.0000000   0.0000397   0.0000228   0.0000000
   57   0.0000000  -0.0000000  -0.0000208   0.0000000   0.0000000  -0.0000150
   58   0.0000142  -0.0000461   0.0000000   0.0000144   0.0000071  -0.0000000
   59   0.0000794   0.0001604   0.0000000  -0.0001068  -0.0000597  -0.0000000
   60   0.0000000  -0.0000000   0.0000685  -0.0000000   0.0000000  -0.0000026
           37          38          39          40          41          42
    1   0.0001642   0.0000354   0.0000000   0.0001031  -0.0000998   0.0000000
    2   0.0000933   0.0001774   0.0000000   0.0001353   0.0000375   0.0000000
    3   0.0000000  -0.0000000   0.0001002   0.0000000  -0.0000000   0.0001432
    4   0.0003042   0.0001699   0.0000000  -0.0000041  -0.0000306   0.0000000
    5  -0.0017442  -0.0001254   0.0000000  -0.0001636   0.0003338   0.0000000
    6  -0.0000000  -0.0000000  -0.0000240  -0.0000000   0.0000000  -0.0002430
    7  -0.0056444   0.0000972  -0.0000000   0.0005930  -0.0004040   0.0000000
    8   0.0018596   0.0005303  -0.0000000   0.0002817  -0.0006328  -0.0000000
    9   0.0000000   0.0000000   0.0020427   0.0000000  -0.0000000  -0.0004712
   10  -0.0061417   0.0039750   0.0000000   0.0002395   0.0008348  -0.0000000
   11  -0.0310097  -0.0017511  -0.0000000   0.0025222  -0.0038649  -0.0000000
   12  -0.0000000  -0.0000000   0.0022389   0.0000000  -0.0000000   0.0131574
   13   0.0022837   0.0018565   0.0000000  -0.0004089   0.0010417   0.0000000
   14  -0.0020875   0.0015948  -0.0000000  -0.0004664   0.0009146  -0.0000000
   15  -0.0000000   0.0000000  -0.0006263  -0.0000000   0.0000000  -0.0000646
   16   0.0001593  -0.0000573  -0.0000000  -0.0001850   0.0000746  -0.0000000
   17   0.0001056  -0.0001946  -0.0000000   0.0003790  -0.0003223  -0.0000000
   18   0.0000000   0.0000000  -0.0000541   0.0000000   0.0000000  -0.0009366
   19  -0.0004776  -0.0000326   0.0000000  -0.0000125   0.0000500   0.0000000
   20  -0.0000084   0.0000287   0.0000000   0.0000108   0.0000091  -0.0000000
   21  -0.0000000  -0.0000000  -0.0002032  -0.0000000  -0.0000000   0.0000073
   22   0.0000531   0.0000887   0.0000000   0.0001123   0.0002629  -0.0000000
   23  -0.0000671   0.0001489   0.0000000   0.0001207   0.0005053   0.0000000
   24   0.0000000   0.0000000  -0.0000218   0.0000000   0.0000000   0.0000596
   25   0.0002853  -0.0004300   0.0000000  -0.0000251  -0.0000020   0.0000000
   26   0.0006387  -0.0000027  -0.0000000   0.0000767   0.0000305   0.0000000
   27   0.0000000  -0.0000000  -0.0000458   0.0000000  -0.0000000   0.0003975
   28  -0.0000146   0.0000384   0.0000000  -0.0000463   0.0001221   0.0000000
   29   0.0000150   0.0000144   0.0000000  -0.0000367   0.0000420   0.0000000
   30  -0.0000000   0.0000000   0.0000080   0.0000000  -0.0000000   0.0000011
   31  -0.0803148  -0.0748544  -0.0000000  -0.0146694   0.0305107   0.0000000
   32  -0.0781933  -0.3913107   0.0000000  -0.0113081   0.0091178   0.0000000
   33  -0.0000000   0.0000000  -0.0429237   0.0000000  -0.0000000   0.0067964
   34   0.0093814  -0.0112444  -0.0000000  -0.3919057  -0.0729807  -0.0000000
   35   0.0304362  -0.0133192  -0.0000000  -0.0704859  -0.0851188  -0.0000000
   36   0.0000000   0.0000000   0.0055843  -0.0000000  -0.0000000  -0.0390250
   37   0.0817928   0.0784220   0.0000000   0.0017323  -0.0005915   0.0000000
   38   0.0784220   0.4031336  -0.0000000   0.0000874   0.0018222  -0.0000000
   39   0.0000000  -0.0000000   0.0289942  -0.0000000   0.0000000  -0.0092666
   40   0.0017323   0.0000874  -0.0000000   0.4052383   0.0720972   0.0000000
   41  -0.0005915   0.0018222   0.0000000   0.0720972   0.0773088   0.0000000
   42   0.0000000  -0.0000000  -0.0092666   0.0000000   0.0000000   0.0266000
   43  -0.0035309   0.0018537   0.0000000  -0.0007481  -0.0308810   0.0000000
   44   0.0020316  -0.0007577   0.0000000   0.0067785  -0.0002003   0.0000000
   45  -0.0000000   0.0000000   0.0141960   0.0000000   0.0000000   0.0028698
   46   0.0000496   0.0000053  -0.0000000  -0.0000490  -0.0000482  -0.0000000
   47   0.0001439   0.0000250   0.0000000  -0.0000651  -0.0000263   0.0000000
   48  -0.0000000  -0.0000000  -0.0000000   0.0000000   0.0000000  -0.0000208
   49  -0.0000812  -0.0000119   0.0000000   0.0000343   0.0000397   0.0000000
   50  -0.0000351  -0.0000081  -0.0000000   0.0000285   0.0000228  -0.0000000
   51   0.0000000   0.0000000  -0.0000053  -0.0000000  -0.0000000  -0.0000150
   52  -0.0000083   0.0000002   0.0000000   0.0000113   0.0000197   0.0000000
   53   0.0000002  -0.0000049   0.0000000   0.0000001   0.0000029   0.0000000
   54  -0.0000000   0.0000000   0.0000008  -0.0000000  -0.0000000   0.0000027
   55   0.0000113   0.0000001   0.0000000  -0.0000143  -0.0000106   0.0000000
   56   0.0000197   0.0000029   0.0000000  -0.0000106  -0.0000056  -0.0000000
   57  -0.0000000  -0.0000000   0.0000027  -0.0000000   0.0000000   0.0000320
   58  -0.0000036   0.0000008  -0.0000000   0.0000041  -0.0000048  -0.0000000
   59  -0.0000291  -0.0000037  -0.0000000   0.0000182   0.0000236   0.0000000
   60  -0.0000000   0.0000000   0.0000031  -0.0000000  -0.0000000  -0.0000244
           43          44          45          46          47          48
    1  -0.0000808  -0.0001549  -0.0000000  -0.1878788  -0.0425443  -0.0000000
    2   0.0000284  -0.0000259  -0.0000000  -0.0168429  -0.1234177   0.0000000
    3  -0.0000000  -0.0000000  -0.0000686  -0.0000000  -0.0000000  -0.0694290
    4   0.0002381  -0.0000443  -0.0000000  -0.0389003   0.0312011   0.0000000
    5  -0.0003118   0.0004673  -0.0000000   0.0035051   0.0073693   0.0000000
    6  -0.0000000  -0.0000000   0.0000236   0.0000000   0.0000000   0.0039184
    7  -0.0034603  -0.0026095  -0.0000000   0.0050490   0.0013905  -0.0000000
    8   0.0024316   0.0008472   0.0000000   0.0053656  -0.0046294   0.0000000
    9  -0.0000000  -0.0000000   0.0003812  -0.0000000   0.0000000   0.0076053
   10   0.0011157  -0.0016761   0.0000000  -0.0041514   0.0013889  -0.0000000
   11  -0.0023737  -0.0002033   0.0000000   0.0001554  -0.0003215  -0.0000000
   12   0.0000000  -0.0000000  -0.0088207   0.0000000  -0.0000000  -0.0010252
   13   0.0000837  -0.0000673  -0.0000000   0.0084448  -0.0005027   0.0000000
   14  -0.0001058  -0.0000801   0.0000000  -0.0010602  -0.0064084   0.0000000
   15  -0.0000000  -0.0000000   0.0000842  -0.0000000   0.0000000   0.0069969
   16   0.0000588  -0.0000321   0.0000000  -0.0240001  -0.0340800  -0.0000000
   17  -0.0001590  -0.0001727   0.0000000  -0.0216736   0.0002005  -0.0000000
   18  -0.0000000   0.0000000   0.0003742  -0.0000000   0.0000000   0.0035398
   19  -0.0000484  -0.0000487  -0.0000000   0.0014726   0.0016789  -0.0000000
   20  -0.0000376   0.0000013   0.0000000  -0.0020778   0.0017249  -0.0000000
   21   0.0000000   0.0000000   0.0000173  -0.0000000  -0.0000000  -0.0041006
   22  -0.0037028  -0.0007210   0.0000000  -0.0002879   0.0012844  -0.0000000
   23  -0.0012726   0.0002201  -0.0000000  -0.0002802   0.0004889   0.0000000
   24   0.0000000   0.0000000   0.0006251   0.0000000  -0.0000000   0.0000587
   25   0.0001072  -0.0000229   0.0000000   0.0002220  -0.0015141  -0.0000000
   26  -0.0000702  -0.0000151  -0.0000000   0.0001258   0.0000039  -0.0000000
   27   0.0000000  -0.0000000  -0.0001557  -0.0000000  -0.0000000   0.0001279
   28   0.0000010   0.0000029  -0.0000000  -0.0008189   0.0019197   0.0000000
   29   0.0000081  -0.0000026  -0.0000000   0.0021248   0.0013460  -0.0000000
   30   0.0000000  -0.0000000  -0.0000130   0.0000000  -0.0000000  -0.0041335
   31   0.0126539  -0.0085025  -0.0000000   0.0019027  -0.0007319   0.0000000
   32   0.0278409  -0.0158964  -0.0000000  -0.0007319  -0.0001053  -0.0000000
   33  -0.0000000   0.0000000   0.0045998  -0.0000000  -0.0000000  -0.0009709
   34  -0.0884114  -0.0770712   0.0000000  -0.0004931   0.0004164  -0.0000000
   35  -0.0790837  -0.3845664   0.0000000   0.0008504   0.0000291   0.0000000
   36   0.0000000   0.0000000  -0.0407906  -0.0000000   0.0000000   0.0001006
   37  -0.0035309   0.0020316  -0.0000000   0.0000496   0.0001439  -0.0000000
   38   0.0018537  -0.0007577   0.0000000   0.0000053   0.0000250  -0.0000000
   39   0.0000000   0.0000000   0.0141960  -0.0000000   0.0000000  -0.0000000
   40  -0.0007481   0.0067785   0.0000000  -0.0000490  -0.0000651   0.0000000
   41  -0.0308810  -0.0002003   0.0000000  -0.0000482  -0.0000263   0.0000000
   42   0.0000000   0.0000000   0.0028698  -0.0000000   0.0000000  -0.0000208
   43   0.0856991   0.0821762  -0.0000000   0.0000142  -0.0000461  -0.0000000
   44   0.0821762   0.4003105  -0.0000000   0.0000794   0.0001604  -0.0000000
   45  -0.0000000  -0.0000000   0.0266104   0.0000000  -0.0000000   0.0000685
   46   0.0000142   0.0000794   0.0000000   0.7137202  -0.1907091   0.0000000
   47  -0.0000461   0.0001604  -0.0000000  -0.1907091   0.9577358  -0.0000000
   48  -0.0000000  -0.0000000   0.0000685   0.0000000  -0.0000000   0.1355695
   49   0.0000144  -0.0001068  -0.0000000  -0.3919654   0.2924299  -0.0000000
   50   0.0000071  -0.0000597   0.0000000   0.2740583  -0.4360857   0.0000000
   51   0.0000000   0.0000000  -0.0000026  -0.0000000   0.0000000  -0.0467781
   52  -0.0000036  -0.0000291  -0.0000000  -0.0803148  -0.0781933  -0.0000000
   53   0.0000008  -0.0000037  -0.0000000  -0.0748544  -0.3913107   0.0000000
   54   0.0000000   0.0000000   0.0000031  -0.0000000   0.0000000  -0.0429237
   55   0.0000041   0.0000182  -0.0000000  -0.0146694  -0.0113081   0.0000000
   56  -0.0000048   0.0000236   0.0000000   0.0305107   0.0091178  -0.0000000
   57   0.0000000   0.0000000  -0.0000244  -0.0000000   0.0000000   0.0067964
   58  -0.0000037  -0.0000004   0.0000000   0.0126539   0.0278409  -0.0000000
   59  -0.0000004  -0.0000467   0.0000000  -0.0085025  -0.0158964  -0.0000000
   60  -0.0000000  -0.0000000   0.0000222  -0.0000000  -0.0000000   0.0045998
           49          50          51          52          53          54
    1  -0.0464197   0.0138000  -0.0000000  -0.0061417   0.0039750   0.0000000
    2   0.0231699   0.0174003  -0.0000000  -0.0310097  -0.0017511  -0.0000000
    3   0.0000000   0.0000000   0.0061765   0.0000000   0.0000000   0.0022389
    4   0.0012974  -0.0065907   0.0000000   0.0022837   0.0018565  -0.0000000
    5  -0.0063882   0.0001888  -0.0000000  -0.0020875   0.0015948  -0.0000000
    6   0.0000000  -0.0000000   0.0012001   0.0000000  -0.0000000  -0.0006263
    7  -0.0027422   0.0009291  -0.0000000   0.0001593  -0.0000573  -0.0000000
    8  -0.0006297   0.0017551  -0.0000000   0.0001056  -0.0001946   0.0000000
    9   0.0000000  -0.0000000  -0.0002049  -0.0000000  -0.0000000  -0.0000541
   10   0.0009929  -0.0014927  -0.0000000   0.0001642   0.0000354   0.0000000
   11   0.0009097   0.0002701   0.0000000   0.0000933   0.0001774  -0.0000000
   12  -0.0000000   0.0000000  -0.0000603  -0.0000000  -0.0000000   0.0001002
   13  -0.0008306   0.0025815   0.0000000   0.0003042   0.0001699  -0.0000000
   14   0.0015781  -0.0005351  -0.0000000  -0.0017442  -0.0001254  -0.0000000
   15   0.0000000  -0.0000000  -0.0004809  -0.0000000  -0.0000000  -0.0000240
   16   0.0011543  -0.0045674  -0.0000000  -0.0056444   0.0000972   0.0000000
   17   0.0049451  -0.0062071  -0.0000000   0.0018596   0.0005303   0.0000000
   18  -0.0000000  -0.0000000   0.0009278   0.0000000   0.0000000   0.0020427
   19  -0.0001017  -0.0002889   0.0000000   0.0002853  -0.0004300   0.0000000
   20  -0.0001185   0.0001329   0.0000000   0.0006387  -0.0000027   0.0000000
   21   0.0000000   0.0000000   0.0001347  -0.0000000   0.0000000  -0.0000458
   22  -0.0003441  -0.0003147   0.0000000  -0.0000146   0.0000384  -0.0000000
   23  -0.0001318  -0.0000973   0.0000000   0.0000150   0.0000144  -0.0000000
   24  -0.0000000   0.0000000  -0.0000846  -0.0000000   0.0000000   0.0000080
   25   0.0000569  -0.0000171  -0.0000000  -0.0004776  -0.0000326   0.0000000
   26  -0.0000110   0.0000053   0.0000000  -0.0000084   0.0000287   0.0000000
   27  -0.0000000   0.0000000   0.0000391   0.0000000   0.0000000  -0.0002032
   28  -0.0028217  -0.0042538   0.0000000   0.0000531   0.0000887  -0.0000000
   29   0.0007664   0.0000979   0.0000000  -0.0000671   0.0001489   0.0000000
   30  -0.0000000   0.0000000   0.0004306   0.0000000   0.0000000  -0.0000218
   31  -0.0004931   0.0008504   0.0000000   0.0000496   0.0000053   0.0000000
   32   0.0004164   0.0000291   0.0000000   0.0001439   0.0000250  -0.0000000
   33   0.0000000  -0.0000000   0.0001006   0.0000000  -0.0000000  -0.0000000
   34  -0.0000192  -0.0003653  -0.0000000  -0.0000812  -0.0000119   0.0000000
   35  -0.0003653   0.0001828   0.0000000  -0.0000351  -0.0000081  -0.0000000
   36  -0.0000000   0.0000000   0.0000096  -0.0000000   0.0000000  -0.0000053
   37  -0.0000812  -0.0000351   0.0000000  -0.0000083   0.0000002  -0.0000000
   38  -0.0000119  -0.0000081   0.0000000   0.0000002  -0.0000049   0.0000000
   39   0.0000000  -0.0000000  -0.0000053   0.0000000   0.0000000   0.0000008
   40   0.0000343   0.0000285  -0.0000000   0.0000113   0.0000001  -0.0000000
   41   0.0000397   0.0000228  -0.0000000   0.0000197   0.0000029  -0.0000000
   42   0.0000000  -0.0000000  -0.0000150   0.0000000   0.0000000   0.0000027
   43   0.0000144   0.0000071   0.0000000  -0.0000036   0.0000008   0.0000000
   44  -0.0001068  -0.0000597   0.0000000  -0.0000291  -0.0000037   0.0000000
   45  -0.0000000   0.0000000  -0.0000026  -0.0000000  -0.0000000   0.0000031
   46  -0.3919654   0.2740583  -0.0000000  -0.0803148  -0.0748544  -0.0000000
   47   0.2924299  -0.4360857   0.0000000  -0.0781933  -0.3913107   0.0000000
   48  -0.0000000   0.0000000  -0.0467781  -0.0000000   0.0000000  -0.0429237
   49   0.9132044  -0.1551959   0.0000000   0.0093814  -0.0112444  -0.0000000
   50  -0.1551959   0.9059122  -0.0000000   0.0304362  -0.0133192  -0.0000000
   51   0.0000000  -0.0000000   0.1128439  -0.0000000  -0.0000000   0.0055843
   52   0.0093814   0.0304362  -0.0000000   0.0817928   0.0784220   0.0000000
   53  -0.0112444  -0.0133192  -0.0000000   0.0784220   0.4031336  -0.0000000
   54  -0.0000000  -0.0000000   0.0055843   0.0000000  -0.0000000   0.0289942
   55  -0.3919057  -0.0704859  -0.0000000   0.0017323   0.0000874   0.0000000
   56  -0.0729807  -0.0851188  -0.0000000  -0.0005915   0.0018222   0.0000000
   57   0.0000000  -0.0000000  -0.0390250  -0.0000000  -0.0000000  -0.0092666
   58  -0.0884114  -0.0790837   0.0000000  -0.0035309   0.0018537   0.0000000
   59  -0.0770712  -0.3845664   0.0000000   0.0020316  -0.0007577   0.0000000
   60   0.0000000   0.0000000  -0.0407906   0.0000000   0.0000000   0.0141960
           55          56          57          58          59          60
    1   0.0002395   0.0008348   0.0000000   0.0011157  -0.0016761  -0.0000000
    2   0.0025222  -0.0038649   0.0000000  -0.0023737  -0.0002033   0.0000000
    3  -0.0000000  -0.0000000   0.0131574  -0.0000000  -0.0000000  -0.0088207
    4  -0.0004089   0.0010417  -0.0000000   0.0000837  -0.0000673   0.0000000
    5  -0.0004664   0.0009146  -0.0000000  -0.0001058  -0.0000801  -0.0000000
    6  -0.0000000  -0.0000000  -0.0000646   0.0000000   0.0000000   0.0000842
    7  -0.0001850   0.0000746   0.0000000   0.0000588  -0.0000321  -0.0000000
    8   0.0003790  -0.0003223   0.0000000  -0.0001590  -0.0001727  -0.0000000
    9   0.0000000   0.0000000  -0.0009366  -0.0000000  -0.0000000   0.0003742
   10   0.0001031  -0.0000998  -0.0000000  -0.0000808  -0.0001549  -0.0000000
   11   0.0001353   0.0000375   0.0000000   0.0000284  -0.0000259  -0.0000000
   12   0.0000000   0.0000000   0.0001432  -0.0000000  -0.0000000  -0.0000686
   13  -0.0000041  -0.0000306   0.0000000   0.0002381  -0.0000443  -0.0000000
   14  -0.0001636   0.0003338  -0.0000000  -0.0003118   0.0004673   0.0000000
   15   0.0000000  -0.0000000  -0.0002430   0.0000000  -0.0000000   0.0000236
   16   0.0005930  -0.0004040  -0.0000000  -0.0034603  -0.0026095   0.0000000
   17   0.0002817  -0.0006328   0.0000000   0.0024316   0.0008472   0.0000000
   18  -0.0000000  -0.0000000  -0.0004712  -0.0000000   0.0000000   0.0003812
   19  -0.0000251  -0.0000020   0.0000000   0.0001072  -0.0000229  -0.0000000
   20   0.0000767   0.0000305  -0.0000000  -0.0000702  -0.0000151   0.0000000
   21  -0.0000000   0.0000000   0.0003975  -0.0000000  -0.0000000  -0.0001557
   22  -0.0000463   0.0001221  -0.0000000   0.0000010   0.0000029   0.0000000
   23  -0.0000367   0.0000420   0.0000000   0.0000081  -0.0000026   0.0000000
   24  -0.0000000  -0.0000000   0.0000011   0.0000000   0.0000000  -0.0000130
   25  -0.0000125   0.0000500  -0.0000000  -0.0000484  -0.0000487   0.0000000
   26   0.0000108   0.0000091   0.0000000  -0.0000376   0.0000013  -0.0000000
   27   0.0000000   0.0000000   0.0000073  -0.0000000  -0.0000000   0.0000173
   28   0.0001123   0.0002629   0.0000000  -0.0037028  -0.0007210  -0.0000000
   29   0.0001207   0.0005053  -0.0000000  -0.0012726   0.0002201  -0.0000000
   30  -0.0000000   0.0000000   0.0000596   0.0000000   0.0000000   0.0006251
   31  -0.0000490  -0.0000482   0.0000000   0.0000142   0.0000794   0.0000000
   32  -0.0000651  -0.0000263  -0.0000000  -0.0000461   0.0001604  -0.0000000
   33  -0.0000000  -0.0000000  -0.0000208   0.0000000   0.0000000   0.0000685
   34   0.0000343   0.0000397   0.0000000   0.0000144  -0.0001068  -0.0000000
   35   0.0000285   0.0000228   0.0000000   0.0000071  -0.0000597   0.0000000
   36   0.0000000   0.0000000  -0.0000150  -0.0000000  -0.0000000  -0.0000026
   37   0.0000113   0.0000197  -0.0000000  -0.0000036  -0.0000291  -0.0000000
   38   0.0000001   0.0000029  -0.0000000   0.0000008  -0.0000037   0.0000000
   39   0.0000000   0.0000000   0.0000027  -0.0000000  -0.0000000   0.0000031
   40  -0.0000143  -0.0000106  -0.0000000   0.0000041   0.0000182  -0.0000000
   41  -0.0000106  -0.0000056   0.0000000  -0.0000048   0.0000236  -0.0000000
   42   0.0000000  -0.0000000   0.0000320  -0.0000000   0.0000000  -0.0000244
   43   0.0000041  -0.0000048   0.0000000  -0.0000037  -0.0000004  -0.0000000
   44   0.0000182   0.0000236   0.0000000  -0.0000004  -0.0000467  -0.0000000
   45  -0.0000000   0.0000000  -0.0000244   0.0000000   0.0000000   0.0000222
   46  -0.0146694   0.0305107  -0.0000000   0.0126539  -0.0085025  -0.0000000
   47  -0.0113081   0.0091178   0.0000000   0.0278409  -0.0158964  -0.0000000
   48   0.0000000  -0.0000000   0.0067964  -0.0000000  -0.0000000   0.0045998
   49  -0.3919057  -0.0729807   0.0000000  -0.0884114  -0.0770712   0.0000000
   50  -0.0704859  -0.0851188  -0.0000000  -0.0790837  -0.3845664   0.0000000
   51  -0.0000000  -0.0000000  -0.0390250   0.0000000   0.0000000  -0.0407906
   52   0.0017323  -0.0005915  -0.0000000  -0.0035309   0.0020316   0.0000000
   53   0.0000874   0.0018222  -0.0000000   0.0018537  -0.0007577   0.0000000
   54   0.0000000   0.0000000  -0.0092666   0.0000000   0.0000000   0.0141960
   55   0.4052383   0.0720972   0.0000000  -0.0007481   0.0067785  -0.0000000
   56   0.0720972   0.0773088   0.0000000  -0.0308810  -0.0002003   0.0000000
   57   0.0000000   0.0000000   0.0266000   0.0000000   0.0000000   0.0028698
   58  -0.0007481  -0.0308810   0.0000000   0.0856991   0.0821762  -0.0000000
   59   0.0067785  -0.0002003   0.0000000   0.0821762   0.4003105  -0.0000000
   60  -0.0000000   0.0000000   0.0028698  -0.0000000  -0.0000000   0.0266104
 Gradient time:  CPU 88.37 s  wall 88.55 s
 ######################################################
 ######################################################
 # Starting finite difference calculation for IDERIV  #
 Finite diff step size:  1.88973e-03 a.u.
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (1,0,0)        3.77945E-03
 Guess MOs from SCF MO coefficient file

 -----------------------------------------------------------------------
  General SCF calculation program by
  Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
  David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
  Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky
 -----------------------------------------------------------------------
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 A restricted SCF calculation will be
 performed using DIIS
 SCF converges when DIIS error is below 1.0e-08
 ---------------------------------------
  Cycle       Energy         DIIS error
 ---------------------------------------
    1    -382.3003620947      7.52e-04  
    2    -382.3007438823      8.60e-04  
    3    -382.3012434884      2.05e-04  
    4    -382.3012666411      5.56e-05  
    5    -382.3012682603      1.99e-05  
    6    -382.3012684879      6.53e-06  
    7    -382.3012685101      2.03e-06  
    8    -382.3012685126      6.29e-07  
    9    -382.3012685128      1.04e-07  
   10    -382.3012685128      2.11e-08  
   11    -382.3012685128      4.53e-09  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 4.07s  wall 4.00s 
 SCF   energy in the final basis set =     -382.3012685128
 Total energy in the final basis set =     -382.3012685128

 --------------------------------------------------------------
             Orbital Energies (a.u.) and Symmetries
 --------------------------------------------------------------
 Warning : Irrep of orbital(   1) could not be determined
 Warning : Irrep of orbital(   2) could not be determined
 Warning : Irrep of orbital(   3) could not be determined
 Warning : Irrep of orbital(   4) could not be determined
 Warning : Irrep of orbital(   5) could not be determined
 Warning : Irrep of orbital(   6) could not be determined
 Warning : Irrep of orbital(   7) could not be determined
 Warning : Irrep of orbital(   8) could not be determined
 Warning : Irrep of orbital(   9) could not be determined
 Warning : Irrep of orbital(  10) could not be determined
 Warning : Irrep of orbital(  12) could not be determined
 Warning : Irrep of orbital(  13) could not be determined
 Warning : Irrep of orbital(  15) could not be determined
 Warning : Irrep of orbital(  16) could not be determined
 Warning : Irrep of orbital(  17) could not be determined
 Warning : Irrep of orbital(  18) could not be determined
 Warning : Irrep of orbital(  19) could not be determined
 Warning : Irrep of orbital(  20) could not be determined
 Warning : Irrep of orbital(  21) could not be determined
 Warning : Irrep of orbital(  22) could not be determined
 Warning : Irrep of orbital(  23) could not be determined
 Warning : Irrep of orbital(  24) could not be determined
 Warning : Irrep of orbital(  25) could not be determined
 Warning : Irrep of orbital(  26) could not be determined
 Warning : Irrep of orbital(  27) could not be determined
 Warning : Irrep of orbital(  29) could not be determined
 Warning : Irrep of orbital(  31) could not be determined
 Warning : Irrep of orbital(  32) could not be determined
 Warning : Irrep of orbital(  33) could not be determined
 Warning : Irrep of orbital(  35) could not be determined
 Warning : Irrep of orbital(  36) could not be determined
 Warning : Irrep of orbital(  38) could not be determined
 Warning : Irrep of orbital(  39) could not be determined
 Warning : Irrep of orbital(  41) could not be determined
 Warning : Irrep of orbital(  42) could not be determined
 Warning : Irrep of orbital(  43) could not be determined
 Warning : Irrep of orbital(  44) could not be determined
 Warning : Irrep of orbital(  45) could not be determined
 Warning : Irrep of orbital(  46) could not be determined
 Warning : Irrep of orbital(  47) could not be determined
 Warning : Irrep of orbital(  48) could not be determined
 Warning : Irrep of orbital(  49) could not be determined
 Warning : Irrep of orbital(  50) could not be determined
 Warning : Irrep of orbital(  51) could not be determined
 Warning : Irrep of orbital(  52) could not be determined
 Warning : Irrep of orbital(  55) could not be determined
 Warning : Irrep of orbital(  56) could not be determined
 Warning : Irrep of orbital(  57) could not be determined
 Warning : Irrep of orbital(  58) could not be determined
 Warning : Irrep of orbital(  59) could not be determined

 Alpha MOs, Restricted
 -- Occupied --                  
-10.022 -10.020 -10.016 -10.008 -10.008 -10.005 -10.005 -10.004
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.993  -9.979  -0.818  -0.758  -0.720  -0.704  -0.669  -0.587
  0 xxx   0 xxx   1 Ag    0 xxx   0 xxx   1 Bu    0 xxx   0 xxx                
 -0.561  -0.534  -0.509  -0.463  -0.441  -0.411  -0.400  -0.397
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -0.376  -0.357  -0.348  -0.331  -0.306  -0.295  -0.278  -0.265
  0 xxx   0 xxx   0 xxx   1 Au    0 xxx   2 Ag    0 xxx   0 xxx                
 -0.216  -0.198  -0.158
  0 xxx   1 Bg    0 xxx                                                        
 -- Virtual --                   
  0.048   0.091   0.116   0.183   0.281   0.315   0.330   0.364
  0 xxx   2 Au    0 xxx   0 xxx   2 Bg    0 xxx   0 xxx   0 xxx                
  0.373   0.402   0.420   0.428   0.444   0.470   0.498   0.538
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
  0.570   0.587   0.610   0.623   0.650   0.692   0.744   0.807
  0 xxx   3 Ag    2 Bu    0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
  0.816
  3 Bu                                                                         

 Beta MOs, Restricted
 -- Occupied --                  
-10.022 -10.020 -10.016 -10.008 -10.008 -10.005 -10.005 -10.004
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.993  -9.979  -0.818  -0.758  -0.720  -0.704  -0.669  -0.587
  0 xxx   0 xxx   1 Ag    0 xxx   0 xxx   1 Bu    0 xxx   0 xxx                
 -0.561  -0.534  -0.509  -0.463  -0.441  -0.411  -0.400  -0.397
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -0.376  -0.357  -0.348  -0.331  -0.306  -0.295  -0.278  -0.265
  0 xxx   0 xxx   0 xxx   1 Au    0 xxx   2 Ag    0 xxx   0 xxx                
 -0.216  -0.198  -0.158
  0 xxx   1 Bg    0 xxx                                                        
 -- Virtual --                   
  0.048   0.091   0.116   0.183   0.281   0.315   0.330   0.364
  0 xxx   2 Au    0 xxx   0 xxx   2 Bg    0 xxx   0 xxx   0 xxx                
  0.373   0.402   0.420   0.428   0.444   0.470   0.498   0.538
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
  0.570   0.587   0.610   0.623   0.650   0.692   0.744   0.807
  0 xxx   3 Ag    2 Bu    0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
  0.816
  3 Bu                                                                         
 --------------------------------------------------------------

          Ground-State Mulliken Net Atomic Charges

     Atom                 Charge (a.u.)
  ----------------------------------------
      1 C                    -0.009435
      2 C                    -0.079737
      3 C                    -0.075469
      4 C                     0.001223
      5 C                    -0.078743
      6 C                    -0.078958
      7 H                     0.075542
      8 H                     0.085864
      9 H                     0.081992
     10 H                     0.073578
     11 C                    -0.076520
     12 C                    -0.148339
     13 H                     0.082925
     14 H                     0.092247
     15 H                     0.079435
     16 C                    -0.074070
     17 C                    -0.164385
     18 H                     0.074699
     19 H                     0.064474
     20 H                     0.073679
  ----------------------------------------
  Sum of atomic charges =    -0.000000

 -----------------------------------------------------------------
                    Cartesian Multipole Moments
 -----------------------------------------------------------------
    Charge (ESU x 10^10)
                 0.0000
    Dipole Moment (Debye)
         X      -1.2203      Y       0.0783      Z       0.0000
       Tot       1.2228
    Quadrupole Moments (Debye-Ang)
        XX     -50.9633     XY      -0.1104     YY     -50.1445
        XZ       0.0000     YZ      -0.0000     ZZ     -58.5741
    Octopole Moments (Debye-Ang^2)
       XXX     -20.7953    XXY       1.1859    XYY      -1.1296
       YYY      -0.0560    XXZ       0.0000    XYZ      -0.0000
       YYZ      -0.0000    XZZ      -0.4047    YZZ       0.0444
       ZZZ       0.0000
    Hexadecapole Moments (Debye-Ang^3)
      XXXX   -1811.1716   XXXY       0.5105   XXYY    -358.4248
      XYYY       3.4706   YYYY    -329.5829   XXXZ       0.0000
      XXYZ      -0.0000   XYYZ      -0.0000   YYYZ      -0.0000
      XXZZ    -356.7082   XYZZ      -0.0671   YYZZ     -72.1357
      XZZZ      -0.0000   YZZZ       0.0000   ZZZZ     -47.5453
 -----------------------------------------------------------------
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0501096   0.0057353  -0.0020647   0.0517139  -0.0071132   0.0009670
    2  -0.0087339  -0.0190923  -0.0202235   0.0086185   0.0193474   0.0194610
    3  -0.0000000  -0.0000000  -0.0000000   0.0000000   0.0000000   0.0000000
            7           8           9          10          11          12
    1  -0.0001533  -0.0031632   0.0004438   0.0035163  -0.0388949   0.0224723
    2   0.0011618   0.0014582  -0.0012685  -0.0013778   0.0057273  -0.0134288
    3  -0.0000000  -0.0000000   0.0000000   0.0000000   0.0000000  -0.0000000
           13          14          15          16          17          18
    1   0.0028472  -0.0011132   0.0003414   0.0405223  -0.0244156  -0.0031450
    2   0.0001292   0.0021504   0.0024077  -0.0036105   0.0131469  -0.0005394
    3   0.0000000   0.0000000  -0.0000000  -0.0000000   0.0000000  -0.0000000
           19          20
    1   0.0017659  -0.0001528
    2  -0.0018782  -0.0034556
    3  -0.0000000   0.0000000
 Max gradient component =       5.171E-02
 RMS gradient           =       1.395E-02
 Gradient time:  CPU 0.91 s  wall 0.91 s
 Guess MOs from SCF MO coefficient file

 -----------------------------------------------------------------------
  General SCF calculation program by
  Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
  David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
  Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky
 -----------------------------------------------------------------------
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 A restricted SCF calculation will be
 performed using DIIS
 SCF converges when DIIS error is below 1.0e-08
 ---------------------------------------
  Cycle       Energy         DIIS error
 ---------------------------------------
    1    -382.2994539485      7.53e-04  
    2    -382.2998400624      8.59e-04  
    3    -382.3003368367      2.06e-04  
    4    -382.3003601984      5.60e-05  
    5    -382.3003618281      2.04e-05  
    6    -382.3003620698      6.54e-06  
    7    -382.3003620920      2.05e-06  
    8    -382.3003620945      6.24e-07  
    9    -382.3003620947      1.03e-07  
   10    -382.3003620947      2.10e-08  
   11    -382.3003620947      4.46e-09  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 4.07s  wall 4.00s 
 SCF   energy in the final basis set =     -382.3003620947
 Total energy in the final basis set =     -382.3003620947

 --------------------------------------------------------------
             Orbital Energies (a.u.) and Symmetries
 --------------------------------------------------------------

 Alpha MOs, Restricted
 -- Occupied --                  
-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005
  1 Bu    1 Ag    2 Bu    2 Ag    3 Bu    3 Ag    4 Bu    4 Ag                 
 -9.992  -9.992  -0.818  -0.755  -0.721  -0.704  -0.670  -0.585
  5 Ag    5 Bu    6 Ag    6 Bu    7 Ag    7 Bu    8 Bu    8 Ag                 
 -0.561  -0.532  -0.512  -0.462  -0.439  -0.410  -0.400  -0.397
  9 Ag    9 Bu   10 Ag   11 Ag   10 Bu   11 Bu   12 Bu   12 Ag                 
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.281  -0.263
 13 Bu   14 Bu   13 Ag    1 Au   15 Bu   14 Ag   15 Ag    1 Bg                 
 -0.216  -0.198  -0.160
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.050   0.091   0.116   0.181   0.280   0.319   0.330   0.365
  3 Au    4 Au    4 Bg    5 Au    5 Bg   16 Ag   16 Bu   17 Bu                 
  0.370   0.413   0.416   0.422   0.446   0.469   0.496   0.539
 17 Ag   18 Bu   18 Ag   19 Bu   19 Ag   20 Bu   20 Ag   21 Ag                 
  0.571   0.587   0.610   0.627   0.646   0.693   0.743   0.806
 21 Bu   22 Ag   22 Bu   23 Bu   23 Ag   24 Ag   24 Bu   25 Ag                 
  0.816
 25 Bu                                                                         

 Beta MOs, Restricted
 -- Occupied --                  
-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005
  1 Bu    1 Ag    2 Bu    2 Ag    3 Bu    3 Ag    4 Bu    4 Ag                 
 -9.992  -9.992  -0.818  -0.755  -0.721  -0.704  -0.670  -0.585
  5 Ag    5 Bu    6 Ag    6 Bu    7 Ag    7 Bu    8 Bu    8 Ag                 
 -0.561  -0.532  -0.512  -0.462  -0.439  -0.410  -0.400  -0.397
  9 Ag    9 Bu   10 Ag   11 Ag   10 Bu   11 Bu   12 Bu   12 Ag                 
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.281  -0.263
 13 Bu   14 Bu   13 Ag    1 Au   15 Bu   14 Ag   15 Ag    1 Bg                 
 -0.216  -0.198  -0.160
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.050   0.091   0.116   0.181   0.280   0.319   0.330   0.365
  3 Au    4 Au    4 Bg    5 Au    5 Bg   16 Ag   16 Bu   17 Bu                 
  0.370   0.413   0.416   0.422   0.446   0.469   0.496   0.539
 17 Ag   18 Bu   18 Ag   19 Bu   19 Ag   20 Bu   20 Ag   21 Ag                 
  0.571   0.587   0.610   0.627   0.646   0.693   0.743   0.806
 21 Bu   22 Ag   22 Bu   23 Bu   23 Ag   24 Ag   24 Bu   25 Ag                 
  0.816
 25 Bu                                                                         
 --------------------------------------------------------------

          Ground-State Mulliken Net Atomic Charges

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

 -----------------------------------------------------------------
                    Cartesian Multipole Moments
 -----------------------------------------------------------------
    Charge (ESU x 10^10)
                 0.0000
    Dipole Moment (Debye)
         X      -0.0000      Y       0.0000      Z       0.0000
       Tot       0.0000
    Quadrupole Moments (Debye-Ang)
        XX     -50.9644     XY      -0.1107     YY     -50.1432
        XZ       0.0000     YZ      -0.0000     ZZ     -58.5742
    Octopole Moments (Debye-Ang^2)
       XXX      -0.0000    XXY       0.0000    XYY       0.0000
       YYY       0.0000    XXZ       0.0000    XYZ       0.0000
       YYZ       0.0000    XZZ      -0.0000    YZZ       0.0000
       ZZZ       0.0000
    Hexadecapole Moments (Debye-Ang^3)
      XXXX   -1811.1616   XXXY       0.4958   XXYY    -358.4243
      XYYY       3.4692   YYYY    -329.5792   XXXZ       0.0000
      XXYZ      -0.0000   XYYZ      -0.0000   YYYZ      -0.0000
      XXZZ    -356.7119   XYZZ      -0.0670   YYZZ     -72.1347
      XZZZ      -0.0000   YZZZ       0.0000   ZZZZ     -47.5456
 -----------------------------------------------------------------
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0505528   0.0062279  -0.0013690   0.0505528  -0.0062279   0.0013690
    2  -0.0086123  -0.0191347  -0.0196978   0.0086123   0.0191347   0.0196978
    3  -0.0000000  -0.0000000  -0.0000000   0.0000000   0.0000000   0.0000000
            7           8           9          10          11          12
    1  -0.0002891  -0.0033628   0.0002891   0.0033628  -0.0393800   0.0233241
    2   0.0012182   0.0014270  -0.0012182  -0.0014270   0.0045819  -0.0131538
    3  -0.0000000  -0.0000000   0.0000000   0.0000000   0.0000000  -0.0000000
           13          14          15          16          17          18
    1   0.0029877  -0.0015251   0.0002365   0.0393800  -0.0233241  -0.0029877
    2   0.0003257   0.0020082   0.0029377  -0.0045819   0.0131538  -0.0003257
    3   0.0000000   0.0000000  -0.0000000  -0.0000000   0.0000000  -0.0000000
           19          20
    1   0.0015251  -0.0002365
    2  -0.0020082  -0.0029377
    3   0.0000000   0.0000000
 Max gradient component =       5.055E-02
 RMS gradient           =       1.385E-02
 Gradient time:  CPU 0.91 s  wall 0.91 s
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (1,0,0)        1.88973E-03
     (0,1,0)        1.88973E-03
 Guess MOs from SCF MO coefficient file

 -----------------------------------------------------------------------
  General SCF calculation program by
  Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
  David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
  Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky
 -----------------------------------------------------------------------
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 A restricted SCF calculation will be
 performed using DIIS
 SCF converges when DIIS error is below 1.0e-08
 ---------------------------------------
  Cycle       Energy         DIIS error
 ---------------------------------------
    1    -382.3003620947      4.99e-04  
    2    -382.3004976700      4.98e-04  
    3    -382.3006592429      1.88e-04  
    4    -382.3006796969      4.93e-05  
    5    -382.3006809447      1.70e-05  
    6    -382.3006811018      2.32e-06  
    7    -382.3006811052      5.16e-07  
    8    -382.3006811054      3.18e-07  
    9    -382.3006811054      3.83e-08  
   10    -382.3006811054      2.88e-08  
   11    -382.3006811054      3.64e-09  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 4.08s  wall 4.00s 
 SCF   energy in the final basis set =     -382.3006811054
 Total energy in the final basis set =     -382.3006811054

 --------------------------------------------------------------
             Orbital Energies (a.u.) and Symmetries
 --------------------------------------------------------------
 Warning : Irrep of orbital(   1) could not be determined
 Warning : Irrep of orbital(   2) could not be determined
 Warning : Irrep of orbital(   3) could not be determined
 Warning : Irrep of orbital(   4) could not be determined
 Warning : Irrep of orbital(   5) could not be determined
 Warning : Irrep of orbital(   6) could not be determined
 Warning : Irrep of orbital(   7) could not be determined
 Warning : Irrep of orbital(   8) could not be determined
 Warning : Irrep of orbital(   9) could not be determined
 Warning : Irrep of orbital(  10) could not be determined
 Warning : Irrep of orbital(  12) could not be determined
 Warning : Irrep of orbital(  13) could not be determined
 Warning : Irrep of orbital(  18) could not be determined
 Warning : Irrep of orbital(  19) could not be determined
 Warning : Irrep of orbital(  20) could not be determined
 Warning : Irrep of orbital(  21) could not be determined
 Warning : Irrep of orbital(  22) could not be determined
 Warning : Irrep of orbital(  24) could not be determined
 Warning : Irrep of orbital(  26) could not be determined
 Warning : Irrep of orbital(  27) could not be determined
 Warning : Irrep of orbital(  29) could not be determined
 Warning : Irrep of orbital(  31) could not be determined
 Warning : Irrep of orbital(  32) could not be determined
 Warning : Irrep of orbital(  33) could not be determined
 Warning : Irrep of orbital(  38) could not be determined
 Warning : Irrep of orbital(  41) could not be determined
 Warning : Irrep of orbital(  42) could not be determined
 Warning : Irrep of orbital(  43) could not be determined
 Warning : Irrep of orbital(  44) could not be determined
 Warning : Irrep of orbital(  45) could not be determined
 Warning : Irrep of orbital(  46) could not be determined
 Warning : Irrep of orbital(  47) could not be determined
 Warning : Irrep of orbital(  48) could not be determined
 Warning : Irrep of orbital(  49) could not be determined
 Warning : Irrep of orbital(  50) could not be determined
 Warning : Irrep of orbital(  55) could not be determined
 Warning : Irrep of orbital(  56) could not be determined
 Warning : Irrep of orbital(  57) could not be determined
 Warning : Irrep of orbital(  58) could not be determined

 Alpha MOs, Restricted
 -- Occupied --                  
-10.019 -10.017 -10.015 -10.008 -10.006 -10.005 -10.005 -10.000
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.999  -9.985  -0.818  -0.756  -0.720  -0.704  -0.670  -0.585
  0 xxx   0 xxx   1 Ag    0 xxx   0 xxx   1 Bu    2 Bu    2 Ag                 
 -0.561  -0.533  -0.511  -0.462  -0.439  -0.411  -0.400  -0.397
  3 Ag    0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   3 Bu    0 xxx                
 -0.375  -0.358  -0.348  -0.330  -0.306  -0.295  -0.280  -0.264
  4 Bu    0 xxx   0 xxx   1 Au    0 xxx   4 Ag    0 xxx   0 xxx                
 -0.216  -0.198  -0.160
  0 xxx   1 Bg    2 Bg                                                         
 -- Virtual --                   
  0.049   0.091   0.116   0.182   0.280   0.317   0.331   0.365
  2 Au    3 Au    0 xxx   4 Au    3 Bg    0 xxx   0 xxx   0 xxx                
  0.371   0.408   0.418   0.425   0.445   0.469   0.496   0.539
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   5 Ag                 
  0.571   0.587   0.610   0.625   0.647   0.693   0.743   0.806
  5 Bu    6 Ag    6 Bu    0 xxx   0 xxx   0 xxx   0 xxx   7 Ag                 
  0.816
  7 Bu                                                                         

 Beta MOs, Restricted
 -- Occupied --                  
-10.019 -10.017 -10.015 -10.008 -10.006 -10.005 -10.005 -10.000
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.999  -9.985  -0.818  -0.756  -0.720  -0.704  -0.670  -0.585
  0 xxx   0 xxx   1 Ag    0 xxx   0 xxx   1 Bu    2 Bu    2 Ag                 
 -0.561  -0.533  -0.511  -0.462  -0.439  -0.411  -0.400  -0.397
  3 Ag    0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   3 Bu    0 xxx                
 -0.375  -0.358  -0.348  -0.330  -0.306  -0.295  -0.280  -0.264
  4 Bu    0 xxx   0 xxx   1 Au    0 xxx   4 Ag    0 xxx   0 xxx                
 -0.216  -0.198  -0.160
  0 xxx   1 Bg    2 Bg                                                         
 -- Virtual --                   
  0.049   0.091   0.116   0.182   0.280   0.317   0.331   0.365
  2 Au    3 Au    0 xxx   4 Au    3 Bg    0 xxx   0 xxx   0 xxx                
  0.371   0.408   0.418   0.425   0.445   0.469   0.496   0.539
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   5 Ag                 
  0.571   0.587   0.610   0.625   0.647   0.693   0.743   0.806
  5 Bu    6 Ag    6 Bu    0 xxx   0 xxx   0 xxx   0 xxx   7 Ag                 
  0.816
  7 Bu                                                                         
 --------------------------------------------------------------

          Ground-State Mulliken Net Atomic Charges

     Atom                 Charge (a.u.)
  ----------------------------------------
      1 C                    -0.007130
      2 C                    -0.081539
      3 C                    -0.077858
      4 C                    -0.001078
      5 C                    -0.076942
      6 C                    -0.076572
      7 H                     0.071897
      8 H                     0.078965
      9 H                     0.085626
     10 H                     0.080481
     11 C                    -0.074621
     12 C                    -0.153586
     13 H                     0.085327
     14 H                     0.085375
     15 H                     0.073781
     16 C                    -0.075929
     17 C                    -0.159168
     18 H                     0.072295
     19 H                     0.071350
     20 H                     0.079324
  ----------------------------------------
  Sum of atomic charges =    -0.000000

 -----------------------------------------------------------------
                    Cartesian Multipole Moments
 -----------------------------------------------------------------
    Charge (ESU x 10^10)
                 0.0000
    Dipole Moment (Debye)
         X      -0.5701      Y      -0.2882      Z       0.0000
       Tot       0.6388
    Quadrupole Moments (Debye-Ang)
        XX     -50.9645     XY      -0.1107     YY     -50.1438
        XZ       0.0000     YZ      -0.0000     ZZ     -58.5742
    Octopole Moments (Debye-Ang^2)
       XXX      -9.3353    XXY      -1.0658    XYY      -0.6350
       YYY      -1.3603    XXZ       0.0000    XYZ       0.0000
       YYZ       0.0000    XZZ      -0.1826    YZZ      -0.0696
       ZZZ       0.0000
    Hexadecapole Moments (Debye-Ang^3)
      XXXX   -1811.1711   XXXY       0.5004   XXYY    -358.4263
      XYYY       3.4683   YYYY    -329.5824   XXXZ       0.0000
      XXYZ      -0.0000   XYYZ      -0.0000   YYYZ      -0.0000
      XXZZ    -356.7115   XYZZ      -0.0670   YYZZ     -72.1350
      XZZZ      -0.0000   YZZZ       0.0000   ZZZZ     -47.5455
 -----------------------------------------------------------------
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0502366   0.0060562  -0.0018518   0.0510454  -0.0064943   0.0009582
    2  -0.0089814  -0.0190110  -0.0200143   0.0082743   0.0193045   0.0194545
    3  -0.0000000  -0.0000000  -0.0000000   0.0000000   0.0000000   0.0000000
            7           8           9          10          11          12
    1  -0.0002557  -0.0032441   0.0003453   0.0034794  -0.0389862   0.0229484
    2   0.0012898   0.0015737  -0.0011078  -0.0012776   0.0051221  -0.0133769
    3  -0.0000000  -0.0000000   0.0000000   0.0000000   0.0000000  -0.0000000
           13          14          15          16          17          18
    1   0.0029498  -0.0014274   0.0002377   0.0399225  -0.0237513  -0.0030519
    2   0.0003125   0.0021610   0.0027430  -0.0040680   0.0129791  -0.0003766
    3   0.0000000   0.0000000  -0.0000000  -0.0000000   0.0000000  -0.0000000
           19          20
    1   0.0015818  -0.0002256
    2  -0.0018778  -0.0031230
    3  -0.0000000   0.0000000
 Max gradient component =       5.105E-02
 RMS gradient           =       1.387E-02
 Gradient time:  CPU 0.91 s  wall 0.91 s
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (1,0,0)        1.88973E-03
     (0,1,0)       -1.88973E-03
 Guess MOs from SCF MO coefficient file

 -----------------------------------------------------------------------
  General SCF calculation program by
  Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
  David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
  Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky
 -----------------------------------------------------------------------
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 A restricted SCF calculation will be
 performed using DIIS
 SCF converges when DIIS error is below 1.0e-08
 ---------------------------------------
  Cycle       Energy         DIIS error
 ---------------------------------------
    1    -382.3002525524      7.18e-04  
    2    -382.3001568073      9.22e-04  
    3    -382.3007082962      2.32e-04  
    4    -382.3007378177      5.15e-05  
    5    -382.3007393629      6.19e-06  
    6    -382.3007393843      1.92e-06  
    7    -382.3007393864      7.22e-07  
    8    -382.3007393867      1.14e-07  
    9    -382.3007393867      2.14e-08  
   10    -382.3007393867      8.14e-09  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 3.71s  wall 3.00s 
 SCF   energy in the final basis set =     -382.3007393867
 Total energy in the final basis set =     -382.3007393867

 --------------------------------------------------------------
             Orbital Energies (a.u.) and Symmetries
 --------------------------------------------------------------
 Warning : Irrep of orbital(   1) could not be determined
 Warning : Irrep of orbital(   2) could not be determined
 Warning : Irrep of orbital(   3) could not be determined
 Warning : Irrep of orbital(   4) could not be determined
 Warning : Irrep of orbital(   5) could not be determined
 Warning : Irrep of orbital(   6) could not be determined
 Warning : Irrep of orbital(   7) could not be determined
 Warning : Irrep of orbital(   8) could not be determined
 Warning : Irrep of orbital(   9) could not be determined
 Warning : Irrep of orbital(  10) could not be determined
 Warning : Irrep of orbital(  12) could not be determined
 Warning : Irrep of orbital(  13) could not be determined
 Warning : Irrep of orbital(  18) could not be determined
 Warning : Irrep of orbital(  19) could not be determined
 Warning : Irrep of orbital(  20) could not be determined
 Warning : Irrep of orbital(  21) could not be determined
 Warning : Irrep of orbital(  23) could not be determined
 Warning : Irrep of orbital(  24) could not be determined
 Warning : Irrep of orbital(  26) could not be determined
 Warning : Irrep of orbital(  27) could not be determined
 Warning : Irrep of orbital(  29) could not be determined
 Warning : Irrep of orbital(  31) could not be determined
 Warning : Irrep of orbital(  32) could not be determined
 Warning : Irrep of orbital(  33) could not be determined
 Warning : Irrep of orbital(  41) could not be determined
 Warning : Irrep of orbital(  42) could not be determined
 Warning : Irrep of orbital(  43) could not be determined
 Warning : Irrep of orbital(  44) could not be determined
 Warning : Irrep of orbital(  45) could not be determined
 Warning : Irrep of orbital(  46) could not be determined
 Warning : Irrep of orbital(  47) could not be determined
 Warning : Irrep of orbital(  48) could not be determined
 Warning : Irrep of orbital(  49) could not be determined
 Warning : Irrep of orbital(  50) could not be determined
 Warning : Irrep of orbital(  55) could not be determined
 Warning : Irrep of orbital(  56) could not be determined

 Alpha MOs, Restricted
 -- Occupied --                  
-10.019 -10.017 -10.014 -10.008 -10.007 -10.006 -10.004 -10.001
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.998  -9.986  -0.818  -0.756  -0.720  -0.704  -0.670  -0.585
  0 xxx   0 xxx   1 Ag    0 xxx   0 xxx   1 Bu    2 Bu    2 Ag                 
 -0.561  -0.532  -0.511  -0.462  -0.439  -0.410  -0.400  -0.397
  3 Ag    0 xxx   0 xxx   0 xxx   0 xxx   3 Bu    0 xxx   0 xxx                
 -0.376  -0.357  -0.349  -0.330  -0.305  -0.295  -0.280  -0.264
  4 Bu    0 xxx   0 xxx   1 Au    0 xxx   4 Ag    0 xxx   0 xxx                
 -0.216  -0.197  -0.160
  0 xxx   1 Bg    2 Bg                                                         
 -- Virtual --                   
  0.049   0.091   0.116   0.182   0.280   0.318   0.329   0.365
  2 Au    3 Au    3 Bg    4 Au    4 Bg    0 xxx   0 xxx   0 xxx                
  0.372   0.408   0.420   0.422   0.445   0.469   0.497   0.539
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   5 Ag                 
  0.570   0.587   0.610   0.625   0.647   0.693   0.743   0.806
  5 Bu    6 Ag    6 Bu    0 xxx   0 xxx   7 Ag    7 Bu    8 Ag                 
  0.816
  8 Bu                                                                         

 Beta MOs, Restricted
 -- Occupied --                  
-10.019 -10.017 -10.014 -10.008 -10.007 -10.006 -10.004 -10.001
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.998  -9.986  -0.818  -0.756  -0.720  -0.704  -0.670  -0.585
  0 xxx   0 xxx   1 Ag    0 xxx   0 xxx   1 Bu    2 Bu    2 Ag                 
 -0.561  -0.532  -0.511  -0.462  -0.439  -0.410  -0.400  -0.397
  3 Ag    0 xxx   0 xxx   0 xxx   0 xxx   3 Bu    0 xxx   0 xxx                
 -0.376  -0.357  -0.349  -0.330  -0.305  -0.295  -0.280  -0.264
  4 Bu    0 xxx   0 xxx   1 Au    0 xxx   4 Ag    0 xxx   0 xxx                
 -0.216  -0.197  -0.160
  0 xxx   1 Bg    2 Bg                                                         
 -- Virtual --                   
  0.049   0.091   0.116   0.182   0.280   0.318   0.329   0.365
  2 Au    3 Au    3 Bg    4 Au    4 Bg    0 xxx   0 xxx   0 xxx                
  0.372   0.408   0.420   0.422   0.445   0.469   0.497   0.539
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   5 Ag                 
  0.570   0.587   0.610   0.625   0.647   0.693   0.743   0.806
  5 Bu    6 Ag    6 Bu    0 xxx   0 xxx   7 Ag    7 Bu    8 Ag                 
  0.816
  8 Bu                                                                         
 --------------------------------------------------------------

          Ground-State Mulliken Net Atomic Charges

     Atom                 Charge (a.u.)
  ----------------------------------------
      1 C                    -0.006414
      2 C                    -0.077440
      3 C                    -0.074824
      4 C                    -0.001801
      5 C                    -0.081046
      6 C                    -0.079599
      7 H                     0.082401
      8 H                     0.086624
      9 H                     0.075124
     10 H                     0.072817
     11 C                    -0.077167
     12 C                    -0.151156
     13 H                     0.076401
     14 H                     0.085230
     15 H                     0.082195
     16 C                    -0.073384
     17 C                    -0.161593
     18 H                     0.081221
     19 H                     0.071497
     20 H                     0.070914
  ----------------------------------------
  Sum of atomic charges =    -0.000000

 -----------------------------------------------------------------
                    Cartesian Multipole Moments
 -----------------------------------------------------------------
    Charge (ESU x 10^10)
                 0.0000
    Dipole Moment (Debye)
         X      -0.6485      Y       0.3666      Z      -0.0000
       Tot       0.7449
    Quadrupole Moments (Debye-Ang)
        XX     -50.9638     XY      -0.1106     YY     -50.1436
        XZ       0.0000     YZ      -0.0000     ZZ     -58.5741
    Octopole Moments (Debye-Ang^2)
       XXX     -11.4340    XXY       2.2512    XYY      -0.4932
       YYY       1.3046    XXZ      -0.0000    XYZ       0.0000
       YYZ      -0.0000    XZZ      -0.2213    YZZ       0.1140
       ZZZ      -0.0000
    Hexadecapole Moments (Debye-Ang^3)
      XXXX   -1811.1518   XXXY       0.4992   XXYY    -358.4249
      XYYY       3.4701   YYYY    -329.5808   XXXZ       0.0000
      XXYZ      -0.0000   XYYZ      -0.0000   YYYZ      -0.0000
      XXZZ    -356.7105   XYZZ      -0.0671   YYZZ     -72.1349
      XZZZ      -0.0000   YZZZ       0.0000   ZZZZ     -47.5455
 -----------------------------------------------------------------
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0502435   0.0057997  -0.0014982   0.0510428  -0.0067414   0.0012921
    2  -0.0083295  -0.0191770  -0.0198317   0.0089239   0.0191372   0.0196296
    3  -0.0000000  -0.0000000  -0.0000000   0.0000000   0.0000000   0.0000000
            7           8           9          10          11          12
    1  -0.0001853  -0.0032900   0.0003859   0.0034079  -0.0391249   0.0227914
    2   0.0010660   0.0013010  -0.0013550  -0.0015164   0.0051398  -0.0131361
    3  -0.0000000  -0.0000000   0.0000000   0.0000000   0.0000000  -0.0000000
           13          14          15          16          17          18
    1   0.0028839  -0.0012544   0.0003358   0.0398178  -0.0239316  -0.0030809
    2   0.0001563   0.0019934   0.0025884  -0.0040781   0.0132520  -0.0005037
    3   0.0000000   0.0000000  -0.0000000  -0.0000000   0.0000000  -0.0000000
           19          20
    1   0.0017512  -0.0001585
    2  -0.0020048  -0.0032552
    3  -0.0000000   0.0000000
 Max gradient component =       5.104E-02
 RMS gradient           =       1.388E-02
 Gradient time:  CPU 0.92 s  wall 0.92 s
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (1,0,0)        1.88973E-03
     (0,0,1)        1.88973E-03
 Guess MOs from SCF MO coefficient file

 -----------------------------------------------------------------------
  General SCF calculation program by
  Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
  David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
  Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky
 -----------------------------------------------------------------------
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 A restricted SCF calculation will be
 performed using DIIS
 SCF converges when DIIS error is below 1.0e-08
 ---------------------------------------
  Cycle       Energy         DIIS error
 ---------------------------------------
    1    -382.3004668295      3.83e-04  
    2    -382.3004620015      4.62e-04  
    3    -382.3005976964      1.37e-04  
    4    -382.3006082041      2.64e-05  
    5    -382.3006086092      3.78e-06  
    6    -382.3006086178      1.01e-06  
    7    -382.3006086183      5.07e-07  
    8    -382.3006086184      6.06e-08  
    9    -382.3006086184      1.48e-08  
   10    -382.3006086184      4.59e-09  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 3.77s  wall 4.00s 
 SCF   energy in the final basis set =     -382.3006086184
 Total energy in the final basis set =     -382.3006086184

 --------------------------------------------------------------
             Orbital Energies (a.u.) and Symmetries
 --------------------------------------------------------------
 Warning : Irrep of orbital(   1) could not be determined
 Warning : Irrep of orbital(   2) could not be determined
 Warning : Irrep of orbital(   3) could not be determined
 Warning : Irrep of orbital(   4) could not be determined
 Warning : Irrep of orbital(   5) could not be determined
 Warning : Irrep of orbital(   6) could not be determined
 Warning : Irrep of orbital(   7) could not be determined
 Warning : Irrep of orbital(   8) could not be determined
 Warning : Irrep of orbital(   9) could not be determined
 Warning : Irrep of orbital(  10) could not be determined
 Warning : Irrep of orbital(  12) could not be determined
 Warning : Irrep of orbital(  13) could not be determined
 Warning : Irrep of orbital(  18) could not be determined
 Warning : Irrep of orbital(  19) could not be determined
 Warning : Irrep of orbital(  20) could not be determined
 Warning : Irrep of orbital(  21) could not be determined
 Warning : Irrep of orbital(  24) could not be determined
 Warning : Irrep of orbital(  26) could not be determined
 Warning : Irrep of orbital(  27) could not be determined
 Warning : Irrep of orbital(  29) could not be determined
 Warning : Irrep of orbital(  31) could not be determined
 Warning : Irrep of orbital(  32) could not be determined
 Warning : Irrep of orbital(  33) could not be determined
 Warning : Irrep of orbital(  38) could not be determined
 Warning : Irrep of orbital(  41) could not be determined
 Warning : Irrep of orbital(  42) could not be determined
 Warning : Irrep of orbital(  43) could not be determined
 Warning : Irrep of orbital(  44) could not be determined
 Warning : Irrep of orbital(  45) could not be determined
 Warning : Irrep of orbital(  46) could not be determined
 Warning : Irrep of orbital(  47) could not be determined
 Warning : Irrep of orbital(  48) could not be determined
 Warning : Irrep of orbital(  49) could not be determined
 Warning : Irrep of orbital(  50) could not be determined
 Warning : Irrep of orbital(  55) could not be determined
 Warning : Irrep of orbital(  56) could not be determined
 Warning : Irrep of orbital(  58) could not be determined

 Alpha MOs, Restricted
 -- Occupied --                  
-10.019 -10.017 -10.015 -10.007 -10.007 -10.006 -10.005 -10.000
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.999  -9.985  -0.818  -0.756  -0.720  -0.704  -0.670  -0.585
  0 xxx   0 xxx   1 Ag    0 xxx   0 xxx   1 Bu    2 Bu    2 Ag                 
 -0.561  -0.533  -0.511  -0.462  -0.439  -0.410  -0.400  -0.397
  3 Ag    0 xxx   0 xxx   0 xxx   0 xxx   3 Bu    4 Bu    0 xxx                
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.280  -0.264
  5 Bu    0 xxx   0 xxx   1 Au    0 xxx   4 Ag    0 xxx   0 xxx                
 -0.216  -0.198  -0.160
  0 xxx   1 Bg    2 Bg                                                         
 -- Virtual --                   
  0.049   0.091   0.116   0.182   0.280   0.318   0.330   0.365
  2 Au    3 Au    0 xxx   4 Au    3 Bg    0 xxx   0 xxx   0 xxx                
  0.371   0.408   0.419   0.423   0.445   0.469   0.496   0.539
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   5 Ag                 
  0.571   0.587   0.610   0.625   0.647   0.693   0.743   0.806
  6 Bu    6 Ag    7 Bu    0 xxx   0 xxx   7 Ag    0 xxx   8 Ag                 
  0.816
  8 Bu                                                                         

 Beta MOs, Restricted
 -- Occupied --                  
-10.019 -10.017 -10.015 -10.007 -10.007 -10.006 -10.005 -10.000
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.999  -9.985  -0.818  -0.756  -0.720  -0.704  -0.670  -0.585
  0 xxx   0 xxx   1 Ag    0 xxx   0 xxx   1 Bu    2 Bu    2 Ag                 
 -0.561  -0.533  -0.511  -0.462  -0.439  -0.410  -0.400  -0.397
  3 Ag    0 xxx   0 xxx   0 xxx   0 xxx   3 Bu    4 Bu    0 xxx                
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.280  -0.264
  5 Bu    0 xxx   0 xxx   1 Au    0 xxx   4 Ag    0 xxx   0 xxx                
 -0.216  -0.198  -0.160
  0 xxx   1 Bg    2 Bg                                                         
 -- Virtual --                   
  0.049   0.091   0.116   0.182   0.280   0.318   0.330   0.365
  2 Au    3 Au    0 xxx   4 Au    3 Bg    0 xxx   0 xxx   0 xxx                
  0.371   0.408   0.419   0.423   0.445   0.469   0.496   0.539
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   5 Ag                 
  0.571   0.587   0.610   0.625   0.647   0.693   0.743   0.806
  6 Bu    6 Ag    7 Bu    0 xxx   0 xxx   7 Ag    0 xxx   8 Ag                 
  0.816
  8 Bu                                                                         
 --------------------------------------------------------------

          Ground-State Mulliken Net Atomic Charges

     Atom                 Charge (a.u.)
  ----------------------------------------
      1 C                    -0.006771
      2 C                    -0.079491
      3 C                    -0.076341
      4 C                    -0.001439
      5 C                    -0.078996
      6 C                    -0.078086
      7 H                     0.077150
      8 H                     0.082795
      9 H                     0.080376
     10 H                     0.076650
     11 C                    -0.075895
     12 C                    -0.152371
     13 H                     0.080865
     14 H                     0.085302
     15 H                     0.077989
     16 C                    -0.074657
     17 C                    -0.160381
     18 H                     0.076759
     19 H                     0.071423
     20 H                     0.075119
  ----------------------------------------
  Sum of atomic charges =    -0.000000

 -----------------------------------------------------------------
                    Cartesian Multipole Moments
 -----------------------------------------------------------------
    Charge (ESU x 10^10)
                 0.0000
    Dipole Moment (Debye)
         X      -0.6093      Y       0.0392      Z      -0.0540
       Tot       0.6129
    Quadrupole Moments (Debye-Ang)
        XX     -50.9640     XY      -0.1106     YY     -50.1435
        XZ       0.0005     YZ      -0.0001     ZZ     -58.5742
    Octopole Moments (Debye-Ang^2)
       XXX     -10.3849    XXY       0.5927    XYY      -0.5641
       YYY      -0.0279    XXZ      -0.3341    XYZ       0.0033
       YYZ      -0.0596    XZZ      -0.2020    YZZ       0.0222
       ZZZ      -0.0304
    Hexadecapole Moments (Debye-Ang^3)
      XXXX   -1811.1618   XXXY       0.4989   XXYY    -358.4241
      XYYY       3.4696   YYYY    -329.5798   XXXZ       0.0082
      XXYZ      -0.0010   XYYZ       0.0003   YYYZ      -0.0001
      XXZZ    -356.7111   XYZZ      -0.0671   YYZZ     -72.1350
      XZZZ       0.0004   YZZZ      -0.0001   ZZZZ     -47.5456
 -----------------------------------------------------------------
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0502403   0.0059315  -0.0016799   0.0510443  -0.0066215   0.0011302
    2  -0.0086563  -0.0190931  -0.0199248   0.0085998   0.0192201   0.0195438
    3   0.0000349  -0.0001742  -0.0001560   0.0000664  -0.0001764  -0.0001580
            7           8           9          10          11          12
    1  -0.0002189  -0.0032686   0.0003641   0.0034452  -0.0390548   0.0228689
    2   0.0011904   0.0014447  -0.0012439  -0.0014044   0.0051335  -0.0132586
    3   0.0001468   0.0001527   0.0001510   0.0001461  -0.0001656  -0.0003589
           13          14          15          16          17          18
    1   0.0029152  -0.0013407   0.0002863   0.0398694  -0.0238404  -0.0030647
    2   0.0002252   0.0020780   0.0026743  -0.0040756   0.0131176  -0.0004310
    3   0.0001622   0.0001813   0.0001812  -0.0001366  -0.0004058   0.0001538
           19          20
    1   0.0016663  -0.0001916
    2  -0.0019421  -0.0031976
    3   0.0001706   0.0001846
 Max gradient component =       5.104E-02
 RMS gradient           =       1.387E-02
 Gradient time:  CPU 0.92 s  wall 0.92 s
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (1,0,0)        1.88973E-03
     (0,0,1)       -1.88973E-03
 Guess MOs from SCF MO coefficient file

 -----------------------------------------------------------------------
  General SCF calculation program by
  Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
  David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
  Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky
 -----------------------------------------------------------------------
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 A restricted SCF calculation will be
 performed using DIIS
 SCF converges when DIIS error is below 1.0e-08
 ---------------------------------------
  Cycle       Energy         DIIS error
 ---------------------------------------
    1    -382.3005282955      2.69e-04  
    2    -382.3006046912      6.39e-05  
    3    -382.3006086156      1.50e-06  
    4    -382.3006086184      2.44e-07  
    5    -382.3006086184      2.58e-07  
    6    -382.3006086184      6.04e-08  
    7    -382.3006086184      8.16e-09  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 2.64s  wall 3.00s 
 SCF   energy in the final basis set =     -382.3006086184
 Total energy in the final basis set =     -382.3006086184

 --------------------------------------------------------------
             Orbital Energies (a.u.) and Symmetries
 --------------------------------------------------------------
 Warning : Irrep of orbital(   1) could not be determined
 Warning : Irrep of orbital(   2) could not be determined
 Warning : Irrep of orbital(   3) could not be determined
 Warning : Irrep of orbital(   4) could not be determined
 Warning : Irrep of orbital(   5) could not be determined
 Warning : Irrep of orbital(   6) could not be determined
 Warning : Irrep of orbital(   7) could not be determined
 Warning : Irrep of orbital(   8) could not be determined
 Warning : Irrep of orbital(   9) could not be determined
 Warning : Irrep of orbital(  10) could not be determined
 Warning : Irrep of orbital(  12) could not be determined
 Warning : Irrep of orbital(  13) could not be determined
 Warning : Irrep of orbital(  18) could not be determined
 Warning : Irrep of orbital(  19) could not be determined
 Warning : Irrep of orbital(  20) could not be determined
 Warning : Irrep of orbital(  21) could not be determined
 Warning : Irrep of orbital(  24) could not be determined
 Warning : Irrep of orbital(  26) could not be determined
 Warning : Irrep of orbital(  27) could not be determined
 Warning : Irrep of orbital(  29) could not be determined
 Warning : Irrep of orbital(  31) could not be determined
 Warning : Irrep of orbital(  32) could not be determined
 Warning : Irrep of orbital(  33) could not be determined
 Warning : Irrep of orbital(  38) could not be determined
 Warning : Irrep of orbital(  41) could not be determined
 Warning : Irrep of orbital(  42) could not be determined
 Warning : Irrep of orbital(  43) could not be determined
 Warning : Irrep of orbital(  44) could not be determined
 Warning : Irrep of orbital(  45) could not be determined
 Warning : Irrep of orbital(  46) could not be determined
 Warning : Irrep of orbital(  47) could not be determined
 Warning : Irrep of orbital(  48) could not be determined
 Warning : Irrep of orbital(  49) could not be determined
 Warning : Irrep of orbital(  50) could not be determined
 Warning : Irrep of orbital(  55) could not be determined
 Warning : Irrep of orbital(  56) could not be determined
 Warning : Irrep of orbital(  58) could not be determined

 Alpha MOs, Restricted
 -- Occupied --                  
-10.019 -10.017 -10.015 -10.007 -10.007 -10.006 -10.005 -10.000
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.999  -9.985  -0.818  -0.756  -0.720  -0.704  -0.670  -0.585
  0 xxx   0 xxx   1 Ag    0 xxx   0 xxx   1 Bu    2 Bu    2 Ag                 
 -0.561  -0.533  -0.511  -0.462  -0.439  -0.410  -0.400  -0.397
  3 Ag    0 xxx   0 xxx   0 xxx   0 xxx   3 Bu    4 Bu    0 xxx                
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.280  -0.264
  5 Bu    0 xxx   0 xxx   1 Au    0 xxx   4 Ag    0 xxx   0 xxx                
 -0.216  -0.198  -0.160
  0 xxx   1 Bg    2 Bg                                                         
 -- Virtual --                   
  0.049   0.091   0.116   0.182   0.280   0.318   0.330   0.365
  2 Au    3 Au    0 xxx   4 Au    3 Bg    0 xxx   0 xxx   0 xxx                
  0.371   0.408   0.419   0.423   0.445   0.469   0.496   0.539
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   5 Ag                 
  0.571   0.587   0.610   0.625   0.647   0.693   0.743   0.806
  6 Bu    6 Ag    7 Bu    0 xxx   0 xxx   7 Ag    0 xxx   8 Ag                 
  0.816
  8 Bu                                                                         

 Beta MOs, Restricted
 -- Occupied --                  
-10.019 -10.017 -10.015 -10.007 -10.007 -10.006 -10.005 -10.000
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.999  -9.985  -0.818  -0.756  -0.720  -0.704  -0.670  -0.585
  0 xxx   0 xxx   1 Ag    0 xxx   0 xxx   1 Bu    2 Bu    2 Ag                 
 -0.561  -0.533  -0.511  -0.462  -0.439  -0.410  -0.400  -0.397
  3 Ag    0 xxx   0 xxx   0 xxx   0 xxx   3 Bu    4 Bu    0 xxx                
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.280  -0.264
  5 Bu    0 xxx   0 xxx   1 Au    0 xxx   4 Ag    0 xxx   0 xxx                
 -0.216  -0.198  -0.160
  0 xxx   1 Bg    2 Bg                                                         
 -- Virtual --                   
  0.049   0.091   0.116   0.182   0.280   0.318   0.330   0.365
  2 Au    3 Au    0 xxx   4 Au    3 Bg    0 xxx   0 xxx   0 xxx                
  0.371   0.408   0.419   0.423   0.445   0.469   0.496   0.539
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   5 Ag                 
  0.571   0.587   0.610   0.625   0.647   0.693   0.743   0.806
  6 Bu    6 Ag    7 Bu    0 xxx   0 xxx   7 Ag    0 xxx   8 Ag                 
  0.816
  8 Bu                                                                         
 --------------------------------------------------------------

          Ground-State Mulliken Net Atomic Charges

     Atom                 Charge (a.u.)
  ----------------------------------------
      1 C                    -0.006771
      2 C                    -0.079491
      3 C                    -0.076341
      4 C                    -0.001439
      5 C                    -0.078996
      6 C                    -0.078086
      7 H                     0.077150
      8 H                     0.082795
      9 H                     0.080376
     10 H                     0.076650
     11 C                    -0.075895
     12 C                    -0.152371
     13 H                     0.080865
     14 H                     0.085302
     15 H                     0.077989
     16 C                    -0.074657
     17 C                    -0.160381
     18 H                     0.076759
     19 H                     0.071423
     20 H                     0.075119
  ----------------------------------------
  Sum of atomic charges =    -0.000000

 -----------------------------------------------------------------
                    Cartesian Multipole Moments
 -----------------------------------------------------------------
    Charge (ESU x 10^10)
                 0.0000
    Dipole Moment (Debye)
         X      -0.6093      Y       0.0392      Z       0.0540
       Tot       0.6129
    Quadrupole Moments (Debye-Ang)
        XX     -50.9640     XY      -0.1106     YY     -50.1435
        XZ      -0.0005     YZ       0.0001     ZZ     -58.5742
    Octopole Moments (Debye-Ang^2)
       XXX     -10.3849    XXY       0.5927    XYY      -0.5641
       YYY      -0.0279    XXZ       0.3341    XYZ      -0.0033
       YYZ       0.0596    XZZ      -0.2020    YZZ       0.0222
       ZZZ       0.0304
    Hexadecapole Moments (Debye-Ang^3)
      XXXX   -1811.1618   XXXY       0.4990   XXYY    -358.4241
      XYYY       3.4696   YYYY    -329.5798   XXXZ      -0.0082
      XXYZ       0.0010   XYYZ      -0.0003   YYYZ       0.0001
      XXZZ    -356.7111   XYZZ      -0.0671   YYZZ     -72.1350
      XZZZ      -0.0004   YZZZ       0.0001   ZZZZ     -47.5456
 -----------------------------------------------------------------
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0502403   0.0059315  -0.0016799   0.0510443  -0.0066215   0.0011302
    2  -0.0086563  -0.0190931  -0.0199248   0.0085998   0.0192201   0.0195438
    3  -0.0000349   0.0001742   0.0001560  -0.0000664   0.0001764   0.0001580
            7           8           9          10          11          12
    1  -0.0002189  -0.0032686   0.0003641   0.0034453  -0.0390548   0.0228689
    2   0.0011904   0.0014447  -0.0012439  -0.0014044   0.0051335  -0.0132586
    3  -0.0001468  -0.0001527  -0.0001510  -0.0001461   0.0001656   0.0003589
           13          14          15          16          17          18
    1   0.0029152  -0.0013407   0.0002863   0.0398694  -0.0238404  -0.0030647
    2   0.0002252   0.0020780   0.0026742  -0.0040757   0.0131176  -0.0004310
    3  -0.0001622  -0.0001813  -0.0001812   0.0001366   0.0004058  -0.0001538
           19          20
    1   0.0016663  -0.0001916
    2  -0.0019421  -0.0031976
    3  -0.0001706  -0.0001846
 Max gradient component =       5.104E-02
 RMS gradient           =       1.387E-02
 Gradient time:  CPU 0.92 s  wall 0.92 s
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (1,0,0)       -3.77945E-03
 Guess MOs from SCF MO coefficient file

 -----------------------------------------------------------------------
  General SCF calculation program by
  Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
  David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
  Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky
 -----------------------------------------------------------------------
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 A restricted SCF calculation will be
 performed using DIIS
 SCF converges when DIIS error is below 1.0e-08
 ---------------------------------------
  Cycle       Energy         DIIS error
 ---------------------------------------
    1    -382.2992094701      1.14e-03  
    2    -382.3000839544      1.29e-03  
    3    -382.3012096289      3.14e-04  
    4    -382.3012643154      8.32e-05  
    5    -382.3012679446      2.98e-05  
    6    -382.3012684544      9.97e-06  
    7    -382.3012685068      3.04e-06  
    8    -382.3012685123      9.49e-07  
    9    -382.3012685128      1.57e-07  
   10    -382.3012685128      3.25e-08  
   11    -382.3012685128      6.87e-09  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 4.14s  wall 5.00s 
 SCF   energy in the final basis set =     -382.3012685128
 Total energy in the final basis set =     -382.3012685128

 --------------------------------------------------------------
             Orbital Energies (a.u.) and Symmetries
 --------------------------------------------------------------
 Warning : Irrep of orbital(   1) could not be determined
 Warning : Irrep of orbital(   2) could not be determined
 Warning : Irrep of orbital(   3) could not be determined
 Warning : Irrep of orbital(   4) could not be determined
 Warning : Irrep of orbital(   5) could not be determined
 Warning : Irrep of orbital(   6) could not be determined
 Warning : Irrep of orbital(   7) could not be determined
 Warning : Irrep of orbital(   8) could not be determined
 Warning : Irrep of orbital(   9) could not be determined
 Warning : Irrep of orbital(  10) could not be determined
 Warning : Irrep of orbital(  12) could not be determined
 Warning : Irrep of orbital(  13) could not be determined
 Warning : Irrep of orbital(  15) could not be determined
 Warning : Irrep of orbital(  16) could not be determined
 Warning : Irrep of orbital(  17) could not be determined
 Warning : Irrep of orbital(  18) could not be determined
 Warning : Irrep of orbital(  19) could not be determined
 Warning : Irrep of orbital(  20) could not be determined
 Warning : Irrep of orbital(  21) could not be determined
 Warning : Irrep of orbital(  22) could not be determined
 Warning : Irrep of orbital(  23) could not be determined
 Warning : Irrep of orbital(  24) could not be determined
 Warning : Irrep of orbital(  25) could not be determined
 Warning : Irrep of orbital(  26) could not be determined
 Warning : Irrep of orbital(  27) could not be determined
 Warning : Irrep of orbital(  29) could not be determined
 Warning : Irrep of orbital(  31) could not be determined
 Warning : Irrep of orbital(  32) could not be determined
 Warning : Irrep of orbital(  33) could not be determined
 Warning : Irrep of orbital(  35) could not be determined
 Warning : Irrep of orbital(  36) could not be determined
 Warning : Irrep of orbital(  38) could not be determined
 Warning : Irrep of orbital(  39) could not be determined
 Warning : Irrep of orbital(  41) could not be determined
 Warning : Irrep of orbital(  42) could not be determined
 Warning : Irrep of orbital(  43) could not be determined
 Warning : Irrep of orbital(  44) could not be determined
 Warning : Irrep of orbital(  45) could not be determined
 Warning : Irrep of orbital(  46) could not be determined
 Warning : Irrep of orbital(  47) could not be determined
 Warning : Irrep of orbital(  48) could not be determined
 Warning : Irrep of orbital(  49) could not be determined
 Warning : Irrep of orbital(  50) could not be determined
 Warning : Irrep of orbital(  51) could not be determined
 Warning : Irrep of orbital(  52) could not be determined
 Warning : Irrep of orbital(  55) could not be determined
 Warning : Irrep of orbital(  56) could not be determined
 Warning : Irrep of orbital(  57) could not be determined
 Warning : Irrep of orbital(  58) could not be determined
 Warning : Irrep of orbital(  59) could not be determined

 Alpha MOs, Restricted
 -- Occupied --                  
-10.022 -10.020 -10.016 -10.008 -10.008 -10.005 -10.005 -10.004
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.993  -9.979  -0.818  -0.758  -0.720  -0.704  -0.669  -0.587
  0 xxx   0 xxx   1 Ag    0 xxx   0 xxx   1 Bu    0 xxx   0 xxx                
 -0.561  -0.534  -0.509  -0.463  -0.441  -0.411  -0.400  -0.397
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -0.376  -0.357  -0.348  -0.331  -0.306  -0.295  -0.278  -0.265
  0 xxx   0 xxx   0 xxx   1 Au    0 xxx   2 Ag    0 xxx   0 xxx                
 -0.216  -0.198  -0.158
  0 xxx   1 Bg    0 xxx                                                        
 -- Virtual --                   
  0.048   0.091   0.116   0.183   0.281   0.315   0.330   0.364
  0 xxx   2 Au    0 xxx   0 xxx   2 Bg    0 xxx   0 xxx   0 xxx                
  0.373   0.402   0.420   0.428   0.444   0.470   0.498   0.538
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
  0.570   0.587   0.610   0.623   0.650   0.692   0.744   0.807
  0 xxx   3 Ag    2 Bu    0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
  0.816
  3 Bu                                                                         

 Beta MOs, Restricted
 -- Occupied --                  
-10.022 -10.020 -10.016 -10.008 -10.008 -10.005 -10.005 -10.004
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.993  -9.979  -0.818  -0.758  -0.720  -0.704  -0.669  -0.587
  0 xxx   0 xxx   1 Ag    0 xxx   0 xxx   1 Bu    0 xxx   0 xxx                
 -0.561  -0.534  -0.509  -0.463  -0.441  -0.411  -0.400  -0.397
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -0.376  -0.357  -0.348  -0.331  -0.306  -0.295  -0.278  -0.265
  0 xxx   0 xxx   0 xxx   1 Au    0 xxx   2 Ag    0 xxx   0 xxx                
 -0.216  -0.198  -0.158
  0 xxx   1 Bg    0 xxx                                                        
 -- Virtual --                   
  0.048   0.091   0.116   0.183   0.281   0.315   0.330   0.364
  0 xxx   2 Au    0 xxx   0 xxx   2 Bg    0 xxx   0 xxx   0 xxx                
  0.373   0.402   0.420   0.428   0.444   0.470   0.498   0.538
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
  0.570   0.587   0.610   0.623   0.650   0.692   0.744   0.807
  0 xxx   3 Ag    2 Bu    0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
  0.816
  3 Bu                                                                         
 --------------------------------------------------------------

          Ground-State Mulliken Net Atomic Charges

     Atom                 Charge (a.u.)
  ----------------------------------------
      1 C                     0.001223
      2 C                    -0.078743
      3 C                    -0.078958
      4 C                    -0.009435
      5 C                    -0.079737
      6 C                    -0.075469
      7 H                     0.081992
      8 H                     0.073578
      9 H                     0.075542
     10 H                     0.085864
     11 C                    -0.074070
     12 C                    -0.164385
     13 H                     0.074699
     14 H                     0.064474
     15 H                     0.073679
     16 C                    -0.076520
     17 C                    -0.148339
     18 H                     0.082925
     19 H                     0.092247
     20 H                     0.079435
  ----------------------------------------
  Sum of atomic charges =    -0.000000

 -----------------------------------------------------------------
                    Cartesian Multipole Moments
 -----------------------------------------------------------------
    Charge (ESU x 10^10)
                 0.0000
    Dipole Moment (Debye)
         X       1.2203      Y      -0.0783      Z      -0.0000
       Tot       1.2228
    Quadrupole Moments (Debye-Ang)
        XX     -50.9633     XY      -0.1104     YY     -50.1445
        XZ      -0.0000     YZ       0.0000     ZZ     -58.5741
    Octopole Moments (Debye-Ang^2)
       XXX      20.7953    XXY      -1.1859    XYY       1.1296
       YYY       0.0560    XXZ      -0.0000    XYZ      -0.0000
       YYZ      -0.0000    XZZ       0.4047    YZZ      -0.0444
       ZZZ      -0.0000
    Hexadecapole Moments (Debye-Ang^3)
      XXXX   -1811.1716   XXXY       0.5105   XXYY    -358.4248
      XYYY       3.4706   YYYY    -329.5829   XXXZ      -0.0000
      XXYZ       0.0000   XYYZ      -0.0000   YYYZ      -0.0000
      XXZZ    -356.7082   XYZZ      -0.0671   YYZZ     -72.1357
      XZZZ      -0.0000   YZZZ      -0.0000   ZZZZ     -47.5453
 -----------------------------------------------------------------
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0517139   0.0071132  -0.0009670   0.0501096  -0.0057353   0.0020647
    2  -0.0086185  -0.0193474  -0.0194610   0.0087339   0.0190923   0.0202235
    3   0.0000000  -0.0000000  -0.0000000   0.0000000   0.0000000  -0.0000000
            7           8           9          10          11          12
    1  -0.0004438  -0.0035163   0.0001533   0.0031632  -0.0405223   0.0244156
    2   0.0012685   0.0013778  -0.0011618  -0.0014582   0.0036105  -0.0131469
    3  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000   0.0000000
           13          14          15          16          17          18
    1   0.0031450  -0.0017659   0.0001528   0.0388949  -0.0224723  -0.0028472
    2   0.0005394   0.0018782   0.0034556  -0.0057273   0.0134288  -0.0001292
    3   0.0000000  -0.0000000  -0.0000000  -0.0000000   0.0000000   0.0000000
           19          20
    1   0.0011132  -0.0003414
    2  -0.0021504  -0.0024077
    3  -0.0000000  -0.0000000
 Max gradient component =       5.171E-02
 RMS gradient           =       1.395E-02
 Gradient time:  CPU 0.91 s  wall 0.91 s
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (1,0,0)       -1.88973E-03
     (0,1,0)        1.88973E-03
 Guess MOs from SCF MO coefficient file

 -----------------------------------------------------------------------
  General SCF calculation program by
  Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
  David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
  Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky
 -----------------------------------------------------------------------
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 A restricted SCF calculation will be
 performed using DIIS
 SCF converges when DIIS error is below 1.0e-08
 ---------------------------------------
  Cycle       Energy         DIIS error
 ---------------------------------------
    1    -382.3004194681      4.99e-04  
    2    -382.3005556148      4.99e-04  
    3    -382.3007175180      1.88e-04  
    4    -382.3007379740      4.94e-05  
    5    -382.3007392242      1.71e-05  
    6    -382.3007393831      2.33e-06  
    7    -382.3007393865      5.11e-07  
    8    -382.3007393866      3.17e-07  
    9    -382.3007393867      3.78e-08  
   10    -382.3007393867      2.82e-08  
   11    -382.3007393867      3.62e-09  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 4.05s  wall 4.00s 
 SCF   energy in the final basis set =     -382.3007393867
 Total energy in the final basis set =     -382.3007393867

 --------------------------------------------------------------
             Orbital Energies (a.u.) and Symmetries
 --------------------------------------------------------------
 Warning : Irrep of orbital(   1) could not be determined
 Warning : Irrep of orbital(   2) could not be determined
 Warning : Irrep of orbital(   3) could not be determined
 Warning : Irrep of orbital(   4) could not be determined
 Warning : Irrep of orbital(   5) could not be determined
 Warning : Irrep of orbital(   6) could not be determined
 Warning : Irrep of orbital(   7) could not be determined
 Warning : Irrep of orbital(   8) could not be determined
 Warning : Irrep of orbital(   9) could not be determined
 Warning : Irrep of orbital(  10) could not be determined
 Warning : Irrep of orbital(  12) could not be determined
 Warning : Irrep of orbital(  13) could not be determined
 Warning : Irrep of orbital(  18) could not be determined
 Warning : Irrep of orbital(  19) could not be determined
 Warning : Irrep of orbital(  20) could not be determined
 Warning : Irrep of orbital(  21) could not be determined
 Warning : Irrep of orbital(  23) could not be determined
 Warning : Irrep of orbital(  24) could not be determined
 Warning : Irrep of orbital(  26) could not be determined
 Warning : Irrep of orbital(  27) could not be determined
 Warning : Irrep of orbital(  29) could not be determined
 Warning : Irrep of orbital(  31) could not be determined
 Warning : Irrep of orbital(  32) could not be determined
 Warning : Irrep of orbital(  33) could not be determined
 Warning : Irrep of orbital(  41) could not be determined
 Warning : Irrep of orbital(  42) could not be determined
 Warning : Irrep of orbital(  43) could not be determined
 Warning : Irrep of orbital(  44) could not be determined
 Warning : Irrep of orbital(  45) could not be determined
 Warning : Irrep of orbital(  46) could not be determined
 Warning : Irrep of orbital(  47) could not be determined
 Warning : Irrep of orbital(  48) could not be determined
 Warning : Irrep of orbital(  49) could not be determined
 Warning : Irrep of orbital(  50) could not be determined
 Warning : Irrep of orbital(  55) could not be determined
 Warning : Irrep of orbital(  56) could not be determined

 Alpha MOs, Restricted
 -- Occupied --                  
-10.019 -10.017 -10.014 -10.008 -10.007 -10.006 -10.004 -10.001
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.998  -9.986  -0.818  -0.756  -0.720  -0.704  -0.670  -0.585
  0 xxx   0 xxx   1 Ag    0 xxx   0 xxx   1 Bu    2 Bu    2 Ag                 
 -0.561  -0.532  -0.511  -0.462  -0.439  -0.410  -0.400  -0.397
  3 Ag    0 xxx   0 xxx   0 xxx   0 xxx   3 Bu    0 xxx   0 xxx                
 -0.376  -0.357  -0.349  -0.330  -0.305  -0.295  -0.280  -0.264
  4 Bu    0 xxx   0 xxx   1 Au    0 xxx   4 Ag    0 xxx   0 xxx                
 -0.216  -0.197  -0.160
  0 xxx   1 Bg    2 Bg                                                         
 -- Virtual --                   
  0.049   0.091   0.116   0.182   0.280   0.318   0.329   0.365
  2 Au    3 Au    3 Bg    4 Au    4 Bg    0 xxx   0 xxx   0 xxx                
  0.372   0.408   0.420   0.422   0.445   0.469   0.497   0.539
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   5 Ag                 
  0.570   0.587   0.610   0.625   0.647   0.693   0.743   0.806
  5 Bu    6 Ag    6 Bu    0 xxx   0 xxx   7 Ag    7 Bu    8 Ag                 
  0.816
  8 Bu                                                                         

 Beta MOs, Restricted
 -- Occupied --                  
-10.019 -10.017 -10.014 -10.008 -10.007 -10.006 -10.004 -10.001
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.998  -9.986  -0.818  -0.756  -0.720  -0.704  -0.670  -0.585
  0 xxx   0 xxx   1 Ag    0 xxx   0 xxx   1 Bu    2 Bu    2 Ag                 
 -0.561  -0.532  -0.511  -0.462  -0.439  -0.410  -0.400  -0.397
  3 Ag    0 xxx   0 xxx   0 xxx   0 xxx   3 Bu    0 xxx   0 xxx                
 -0.376  -0.357  -0.349  -0.330  -0.305  -0.295  -0.280  -0.264
  4 Bu    0 xxx   0 xxx   1 Au    0 xxx   4 Ag    0 xxx   0 xxx                
 -0.216  -0.197  -0.160
  0 xxx   1 Bg    2 Bg                                                         
 -- Virtual --                   
  0.049   0.091   0.116   0.182   0.280   0.318   0.329   0.365
  2 Au    3 Au    3 Bg    4 Au    4 Bg    0 xxx   0 xxx   0 xxx                
  0.372   0.408   0.420   0.422   0.445   0.469   0.497   0.539
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   5 Ag                 
  0.570   0.587   0.610   0.625   0.647   0.693   0.743   0.806
  5 Bu    6 Ag    6 Bu    0 xxx   0 xxx   7 Ag    7 Bu    8 Ag                 
  0.816
  8 Bu                                                                         
 --------------------------------------------------------------

          Ground-State Mulliken Net Atomic Charges

     Atom                 Charge (a.u.)
  ----------------------------------------
      1 C                    -0.001801
      2 C                    -0.081046
      3 C                    -0.079599
      4 C                    -0.006414
      5 C                    -0.077440
      6 C                    -0.074824
      7 H                     0.075124
      8 H                     0.072817
      9 H                     0.082401
     10 H                     0.086624
     11 C                    -0.073384
     12 C                    -0.161593
     13 H                     0.081221
     14 H                     0.071497
     15 H                     0.070914
     16 C                    -0.077167
     17 C                    -0.151156
     18 H                     0.076401
     19 H                     0.085230
     20 H                     0.082195
  ----------------------------------------
  Sum of atomic charges =    -0.000000

 -----------------------------------------------------------------
                    Cartesian Multipole Moments
 -----------------------------------------------------------------
    Charge (ESU x 10^10)
                 0.0000
    Dipole Moment (Debye)
         X       0.6485      Y      -0.3666      Z       0.0000
       Tot       0.7449
    Quadrupole Moments (Debye-Ang)
        XX     -50.9638     XY      -0.1106     YY     -50.1436
        XZ       0.0000     YZ      -0.0000     ZZ     -58.5741
    Octopole Moments (Debye-Ang^2)
       XXX      11.4340    XXY      -2.2512    XYY       0.4932
       YYY      -1.3046    XXZ       0.0000    XYZ      -0.0000
       YYZ      -0.0000    XZZ       0.2213    YZZ      -0.1140
       ZZZ       0.0000
    Hexadecapole Moments (Debye-Ang^3)
      XXXX   -1811.1517   XXXY       0.4991   XXYY    -358.4249
      XYYY       3.4701   YYYY    -329.5808   XXXZ       0.0000
      XXYZ      -0.0000   XYYZ      -0.0000   YYYZ      -0.0000
      XXZZ    -356.7105   XYZZ      -0.0671   YYZZ     -72.1349
      XZZZ      -0.0000   YZZZ       0.0000   ZZZZ     -47.5455
 -----------------------------------------------------------------
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0510428   0.0067414  -0.0012921   0.0502435  -0.0057997   0.0014982
    2  -0.0089239  -0.0191372  -0.0196296   0.0083295   0.0191770   0.0198317
    3  -0.0000000  -0.0000000  -0.0000000   0.0000000   0.0000000   0.0000000
            7           8           9          10          11          12
    1  -0.0003859  -0.0034079   0.0001853   0.0032900  -0.0398178   0.0239316
    2   0.0013550   0.0015164  -0.0010660  -0.0013010   0.0040781  -0.0132520
    3  -0.0000000  -0.0000000   0.0000000   0.0000000   0.0000000  -0.0000000
           13          14          15          16          17          18
    1   0.0030809  -0.0017512   0.0001585   0.0391248  -0.0227914  -0.0028839
    2   0.0005037   0.0020048   0.0032552  -0.0051398   0.0131361  -0.0001563
    3   0.0000000  -0.0000000  -0.0000000  -0.0000000   0.0000000  -0.0000000
           19          20
    1   0.0012544  -0.0003358
    2  -0.0019934  -0.0025884
    3  -0.0000000   0.0000000
 Max gradient component =       5.104E-02
 RMS gradient           =       1.388E-02
 Gradient time:  CPU 0.90 s  wall 0.90 s
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (1,0,0)       -1.88973E-03
     (0,1,0)       -1.88973E-03
 Guess MOs from SCF MO coefficient file

 -----------------------------------------------------------------------
  General SCF calculation program by
  Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
  David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
  Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky
 -----------------------------------------------------------------------
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 A restricted SCF calculation will be
 performed using DIIS
 SCF converges when DIIS error is below 1.0e-08
 ---------------------------------------
  Cycle       Energy         DIIS error
 ---------------------------------------
    1    -382.3001942723      7.18e-04  
    2    -382.3000983811      9.22e-04  
    3    -382.3006500037      2.32e-04  
    4    -382.3006795321      5.15e-05  
    5    -382.3006810816      6.19e-06  
    6    -382.3006811030      1.93e-06  
    7    -382.3006811051      7.23e-07  
    8    -382.3006811054      1.14e-07  
    9    -382.3006811054      2.17e-08  
   10    -382.3006811054      1.06e-08  
   11    -382.3006811054      1.82e-09  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 4.03s  wall 4.00s 
 SCF   energy in the final basis set =     -382.3006811054
 Total energy in the final basis set =     -382.3006811054

 --------------------------------------------------------------
             Orbital Energies (a.u.) and Symmetries
 --------------------------------------------------------------
 Warning : Irrep of orbital(   1) could not be determined
 Warning : Irrep of orbital(   2) could not be determined
 Warning : Irrep of orbital(   3) could not be determined
 Warning : Irrep of orbital(   4) could not be determined
 Warning : Irrep of orbital(   5) could not be determined
 Warning : Irrep of orbital(   6) could not be determined
 Warning : Irrep of orbital(   7) could not be determined
 Warning : Irrep of orbital(   8) could not be determined
 Warning : Irrep of orbital(   9) could not be determined
 Warning : Irrep of orbital(  10) could not be determined
 Warning : Irrep of orbital(  12) could not be determined
 Warning : Irrep of orbital(  13) could not be determined
 Warning : Irrep of orbital(  18) could not be determined
 Warning : Irrep of orbital(  19) could not be determined
 Warning : Irrep of orbital(  20) could not be determined
 Warning : Irrep of orbital(  21) could not be determined
 Warning : Irrep of orbital(  22) could not be determined
 Warning : Irrep of orbital(  24) could not be determined
 Warning : Irrep of orbital(  26) could not be determined
 Warning : Irrep of orbital(  27) could not be determined
 Warning : Irrep of orbital(  29) could not be determined
 Warning : Irrep of orbital(  31) could not be determined
 Warning : Irrep of orbital(  32) could not be determined
 Warning : Irrep of orbital(  33) could not be determined
 Warning : Irrep of orbital(  38) could not be determined
 Warning : Irrep of orbital(  41) could not be determined
 Warning : Irrep of orbital(  42) could not be determined
 Warning : Irrep of orbital(  43) could not be determined
 Warning : Irrep of orbital(  44) could not be determined
 Warning : Irrep of orbital(  45) could not be determined
 Warning : Irrep of orbital(  46) could not be determined
 Warning : Irrep of orbital(  47) could not be determined
 Warning : Irrep of orbital(  48) could not be determined
 Warning : Irrep of orbital(  49) could not be determined
 Warning : Irrep of orbital(  50) could not be determined
 Warning : Irrep of orbital(  55) could not be determined
 Warning : Irrep of orbital(  56) could not be determined
 Warning : Irrep of orbital(  57) could not be determined
 Warning : Irrep of orbital(  58) could not be determined

 Alpha MOs, Restricted
 -- Occupied --                  
-10.019 -10.017 -10.015 -10.008 -10.006 -10.005 -10.005 -10.000
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.999  -9.985  -0.818  -0.756  -0.720  -0.704  -0.670  -0.585
  0 xxx   0 xxx   1 Ag    0 xxx   0 xxx   1 Bu    2 Bu    2 Ag                 
 -0.561  -0.533  -0.511  -0.462  -0.439  -0.411  -0.400  -0.397
  3 Ag    0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   3 Bu    0 xxx                
 -0.375  -0.358  -0.348  -0.330  -0.306  -0.295  -0.280  -0.264
  4 Bu    0 xxx   0 xxx   1 Au    0 xxx   4 Ag    0 xxx   0 xxx                
 -0.216  -0.198  -0.160
  0 xxx   1 Bg    2 Bg                                                         
 -- Virtual --                   
  0.049   0.091   0.116   0.182   0.280   0.317   0.331   0.365
  2 Au    3 Au    0 xxx   4 Au    3 Bg    0 xxx   0 xxx   0 xxx                
  0.371   0.408   0.418   0.425   0.445   0.469   0.496   0.539
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   5 Ag                 
  0.571   0.587   0.610   0.625   0.647   0.693   0.743   0.806
  5 Bu    6 Ag    6 Bu    0 xxx   0 xxx   0 xxx   0 xxx   7 Ag                 
  0.816
  7 Bu                                                                         

 Beta MOs, Restricted
 -- Occupied --                  
-10.019 -10.017 -10.015 -10.008 -10.006 -10.005 -10.005 -10.000
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.999  -9.985  -0.818  -0.756  -0.720  -0.704  -0.670  -0.585
  0 xxx   0 xxx   1 Ag    0 xxx   0 xxx   1 Bu    2 Bu    2 Ag                 
 -0.561  -0.533  -0.511  -0.462  -0.439  -0.411  -0.400  -0.397
  3 Ag    0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   3 Bu    0 xxx                
 -0.375  -0.358  -0.348  -0.330  -0.306  -0.295  -0.280  -0.264
  4 Bu    0 xxx   0 xxx   1 Au    0 xxx   4 Ag    0 xxx   0 xxx                
 -0.216  -0.198  -0.160
  0 xxx   1 Bg    2 Bg                                                         
 -- Virtual --                   
  0.049   0.091   0.116   0.182   0.280   0.317   0.331   0.365
  2 Au    3 Au    0 xxx   4 Au    3 Bg    0 xxx   0 xxx   0 xxx                
  0.371   0.408   0.418   0.425   0.445   0.469   0.496   0.539
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   5 Ag                 
  0.571   0.587   0.610   0.625   0.647   0.693   0.743   0.806
  5 Bu    6 Ag    6 Bu    0 xxx   0 xxx   0 xxx   0 xxx   7 Ag                 
  0.816
  7 Bu                                                                         
 --------------------------------------------------------------

          Ground-State Mulliken Net Atomic Charges

     Atom                 Charge (a.u.)
  ----------------------------------------
      1 C                    -0.001078
      2 C                    -0.076942
      3 C                    -0.076572
      4 C                    -0.007130
      5 C                    -0.081539
      6 C                    -0.077858
      7 H                     0.085626
      8 H                     0.080481
      9 H                     0.071897
     10 H                     0.078965
     11 C                    -0.075929
     12 C                    -0.159168
     13 H                     0.072295
     14 H                     0.071350
     15 H                     0.079324
     16 C                    -0.074621
     17 C                    -0.153586
     18 H                     0.085327
     19 H                     0.085375
     20 H                     0.073781
  ----------------------------------------
  Sum of atomic charges =    -0.000000

 -----------------------------------------------------------------
                    Cartesian Multipole Moments
 -----------------------------------------------------------------
    Charge (ESU x 10^10)
                 0.0000
    Dipole Moment (Debye)
         X       0.5701      Y       0.2882      Z       0.0000
       Tot       0.6388
    Quadrupole Moments (Debye-Ang)
        XX     -50.9645     XY      -0.1107     YY     -50.1438
        XZ      -0.0000     YZ      -0.0000     ZZ     -58.5742
    Octopole Moments (Debye-Ang^2)
       XXX       9.3353    XXY       1.0658    XYY       0.6350
       YYY       1.3603    XXZ      -0.0000    XYZ      -0.0000
       YYZ       0.0000    XZZ       0.1826    YZZ       0.0696
       ZZZ       0.0000
    Hexadecapole Moments (Debye-Ang^3)
      XXXX   -1811.1711   XXXY       0.5004   XXYY    -358.4263
      XYYY       3.4683   YYYY    -329.5824   XXXZ       0.0000
      XXYZ      -0.0000   XYYZ      -0.0000   YYYZ      -0.0000
      XXZZ    -356.7115   XYZZ      -0.0670   YYZZ     -72.1350
      XZZZ      -0.0000   YZZZ       0.0000   ZZZZ     -47.5455
 -----------------------------------------------------------------
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0510454   0.0064943  -0.0009582   0.0502366  -0.0060562   0.0018518
    2  -0.0082743  -0.0193045  -0.0194545   0.0089814   0.0190110   0.0200143
    3  -0.0000000  -0.0000000  -0.0000000   0.0000000   0.0000000   0.0000000
            7           8           9          10          11          12
    1  -0.0003453  -0.0034794   0.0002557   0.0032441  -0.0399225   0.0237513
    2   0.0011078   0.0012776  -0.0012898  -0.0015737   0.0040680  -0.0129791
    3  -0.0000000  -0.0000000   0.0000000   0.0000000   0.0000000  -0.0000000
           13          14          15          16          17          18
    1   0.0030519  -0.0015818   0.0002256   0.0389862  -0.0229484  -0.0029498
    2   0.0003766   0.0018778   0.0031230  -0.0051221   0.0133769  -0.0003125
    3   0.0000000   0.0000000  -0.0000000  -0.0000000   0.0000000  -0.0000000
           19          20
    1   0.0014274  -0.0002377
    2  -0.0021610  -0.0027430
    3  -0.0000000   0.0000000
 Max gradient component =       5.105E-02
 RMS gradient           =       1.387E-02
 Gradient time:  CPU 0.91 s  wall 0.91 s
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (1,0,0)       -1.88973E-03
     (0,0,1)        1.88973E-03
 Guess MOs from SCF MO coefficient file

 -----------------------------------------------------------------------
  General SCF calculation program by
  Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
  David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
  Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky
 -----------------------------------------------------------------------
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 A restricted SCF calculation will be
 performed using DIIS
 SCF converges when DIIS error is below 1.0e-08
 ---------------------------------------
  Cycle       Energy         DIIS error
 ---------------------------------------
    1    -382.3004668289      3.83e-04  
    2    -382.3004620085      4.62e-04  
    3    -382.3005976969      1.37e-04  
    4    -382.3006082043      2.63e-05  
    5    -382.3006086092      3.78e-06  
    6    -382.3006086178      1.01e-06  
    7    -382.3006086183      5.07e-07  
    8    -382.3006086184      6.06e-08  
    9    -382.3006086184      1.48e-08  
   10    -382.3006086184      4.57e-09  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 3.72s  wall 4.00s 
 SCF   energy in the final basis set =     -382.3006086184
 Total energy in the final basis set =     -382.3006086184

 --------------------------------------------------------------
             Orbital Energies (a.u.) and Symmetries
 --------------------------------------------------------------
 Warning : Irrep of orbital(   1) could not be determined
 Warning : Irrep of orbital(   2) could not be determined
 Warning : Irrep of orbital(   3) could not be determined
 Warning : Irrep of orbital(   4) could not be determined
 Warning : Irrep of orbital(   5) could not be determined
 Warning : Irrep of orbital(   6) could not be determined
 Warning : Irrep of orbital(   7) could not be determined
 Warning : Irrep of orbital(   8) could not be determined
 Warning : Irrep of orbital(   9) could not be determined
 Warning : Irrep of orbital(  10) could not be determined
 Warning : Irrep of orbital(  12) could not be determined
 Warning : Irrep of orbital(  13) could not be determined
 Warning : Irrep of orbital(  18) could not be determined
 Warning : Irrep of orbital(  19) could not be determined
 Warning : Irrep of orbital(  20) could not be determined
 Warning : Irrep of orbital(  21) could not be determined
 Warning : Irrep of orbital(  24) could not be determined
 Warning : Irrep of orbital(  26) could not be determined
 Warning : Irrep of orbital(  27) could not be determined
 Warning : Irrep of orbital(  29) could not be determined
 Warning : Irrep of orbital(  31) could not be determined
 Warning : Irrep of orbital(  32) could not be determined
 Warning : Irrep of orbital(  33) could not be determined
 Warning : Irrep of orbital(  38) could not be determined
 Warning : Irrep of orbital(  41) could not be determined
 Warning : Irrep of orbital(  42) could not be determined
 Warning : Irrep of orbital(  43) could not be determined
 Warning : Irrep of orbital(  44) could not be determined
 Warning : Irrep of orbital(  45) could not be determined
 Warning : Irrep of orbital(  46) could not be determined
 Warning : Irrep of orbital(  47) could not be determined
 Warning : Irrep of orbital(  48) could not be determined
 Warning : Irrep of orbital(  49) could not be determined
 Warning : Irrep of orbital(  50) could not be determined
 Warning : Irrep of orbital(  55) could not be determined
 Warning : Irrep of orbital(  56) could not be determined
 Warning : Irrep of orbital(  58) could not be determined

 Alpha MOs, Restricted
 -- Occupied --                  
-10.019 -10.017 -10.015 -10.007 -10.007 -10.006 -10.005 -10.000
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.999  -9.985  -0.818  -0.756  -0.720  -0.704  -0.670  -0.585
  0 xxx   0 xxx   1 Ag    0 xxx   0 xxx   1 Bu    2 Bu    2 Ag                 
 -0.561  -0.533  -0.511  -0.462  -0.439  -0.410  -0.400  -0.397
  3 Ag    0 xxx   0 xxx   0 xxx   0 xxx   3 Bu    4 Bu    0 xxx                
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.280  -0.264
  5 Bu    0 xxx   0 xxx   1 Au    0 xxx   4 Ag    0 xxx   0 xxx                
 -0.216  -0.198  -0.160
  0 xxx   1 Bg    2 Bg                                                         
 -- Virtual --                   
  0.049   0.091   0.116   0.182   0.280   0.318   0.330   0.365
  2 Au    3 Au    0 xxx   4 Au    3 Bg    0 xxx   0 xxx   0 xxx                
  0.371   0.408   0.419   0.423   0.445   0.469   0.496   0.539
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   5 Ag                 
  0.571   0.587   0.610   0.625   0.647   0.693   0.743   0.806
  6 Bu    6 Ag    7 Bu    0 xxx   0 xxx   7 Ag    0 xxx   8 Ag                 
  0.816
  8 Bu                                                                         

 Beta MOs, Restricted
 -- Occupied --                  
-10.019 -10.017 -10.015 -10.007 -10.007 -10.006 -10.005 -10.000
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.999  -9.985  -0.818  -0.756  -0.720  -0.704  -0.670  -0.585
  0 xxx   0 xxx   1 Ag    0 xxx   0 xxx   1 Bu    2 Bu    2 Ag                 
 -0.561  -0.533  -0.511  -0.462  -0.439  -0.410  -0.400  -0.397
  3 Ag    0 xxx   0 xxx   0 xxx   0 xxx   3 Bu    4 Bu    0 xxx                
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.280  -0.264
  5 Bu    0 xxx   0 xxx   1 Au    0 xxx   4 Ag    0 xxx   0 xxx                
 -0.216  -0.198  -0.160
  0 xxx   1 Bg    2 Bg                                                         
 -- Virtual --                   
  0.049   0.091   0.116   0.182   0.280   0.318   0.330   0.365
  2 Au    3 Au    0 xxx   4 Au    3 Bg    0 xxx   0 xxx   0 xxx                
  0.371   0.408   0.419   0.423   0.445   0.469   0.496   0.539
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   5 Ag                 
  0.571   0.587   0.610   0.625   0.647   0.693   0.743   0.806
  6 Bu    6 Ag    7 Bu    0 xxx   0 xxx   7 Ag    0 xxx   8 Ag                 
  0.816
  8 Bu                                                                         
 --------------------------------------------------------------

          Ground-State Mulliken Net Atomic Charges

     Atom                 Charge (a.u.)
  ----------------------------------------
      1 C                    -0.001439
      2 C                    -0.078996
      3 C                    -0.078086
      4 C                    -0.006771
      5 C                    -0.079491
      6 C                    -0.076341
      7 H                     0.080376
      8 H                     0.076650
      9 H                     0.077150
     10 H                     0.082795
     11 C                    -0.074657
     12 C                    -0.160381
     13 H                     0.076759
     14 H                     0.071423
     15 H                     0.075119
     16 C                    -0.075895
     17 C                    -0.152371
     18 H                     0.080865
     19 H                     0.085302
     20 H                     0.077989
  ----------------------------------------
  Sum of atomic charges =    -0.000000

 -----------------------------------------------------------------
                    Cartesian Multipole Moments
 -----------------------------------------------------------------
    Charge (ESU x 10^10)
                 0.0000
    Dipole Moment (Debye)
         X       0.6093      Y      -0.0392      Z      -0.0540
       Tot       0.6129
    Quadrupole Moments (Debye-Ang)
        XX     -50.9640     XY      -0.1106     YY     -50.1435
        XZ      -0.0005     YZ       0.0001     ZZ     -58.5742
    Octopole Moments (Debye-Ang^2)
       XXX      10.3849    XXY      -0.5927    XYY       0.5641
       YYY       0.0279    XXZ      -0.3341    XYZ       0.0033
       YYZ      -0.0596    XZZ       0.2020    YZZ      -0.0222
       ZZZ      -0.0304
    Hexadecapole Moments (Debye-Ang^3)
      XXXX   -1811.1619   XXXY       0.4990   XXYY    -358.4241
      XYYY       3.4696   YYYY    -329.5798   XXXZ      -0.0082
      XXYZ       0.0010   XYYZ      -0.0003   YYYZ       0.0001
      XXZZ    -356.7111   XYZZ      -0.0671   YYZZ     -72.1350
      XZZZ      -0.0004   YZZZ       0.0001   ZZZZ     -47.5456
 -----------------------------------------------------------------
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0510443   0.0066214  -0.0011302   0.0502403  -0.0059315   0.0016799
    2  -0.0085998  -0.0192201  -0.0195438   0.0086563   0.0190931   0.0199248
    3   0.0000664  -0.0001764  -0.0001580   0.0000349  -0.0001742  -0.0001560
            7           8           9          10          11          12
    1  -0.0003641  -0.0034452   0.0002189   0.0032686  -0.0398694   0.0238404
    2   0.0012439   0.0014044  -0.0011904  -0.0014447   0.0040757  -0.0131176
    3   0.0001510   0.0001461   0.0001468   0.0001527  -0.0001366  -0.0004058
           13          14          15          16          17          18
    1   0.0030647  -0.0016663   0.0001916   0.0390548  -0.0228689  -0.0029152
    2   0.0004310   0.0019421   0.0031976  -0.0051335   0.0132586  -0.0002252
    3   0.0001538   0.0001706   0.0001846  -0.0001656  -0.0003589   0.0001622
           19          20
    1   0.0013407  -0.0002863
    2  -0.0020780  -0.0026743
    3   0.0001813   0.0001812
 Max gradient component =       5.104E-02
 RMS gradient           =       1.387E-02
 Gradient time:  CPU 0.91 s  wall 0.92 s
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (1,0,0)       -1.88973E-03
     (0,0,1)       -1.88973E-03
 Guess MOs from SCF MO coefficient file

 -----------------------------------------------------------------------
  General SCF calculation program by
  Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
  David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
  Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky
 -----------------------------------------------------------------------
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 A restricted SCF calculation will be
 performed using DIIS
 SCF converges when DIIS error is below 1.0e-08
 ---------------------------------------
  Cycle       Energy         DIIS error
 ---------------------------------------
    1    -382.3005282955      2.69e-04  
    2    -382.3006046912      6.39e-05  
    3    -382.3006086156      1.50e-06  
    4    -382.3006086184      2.37e-07  
    5    -382.3006086184      2.39e-07  
    6    -382.3006086184      6.38e-08  
    7    -382.3006086184      8.12e-09  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 2.61s  wall 3.00s 
 SCF   energy in the final basis set =     -382.3006086184
 Total energy in the final basis set =     -382.3006086184

 --------------------------------------------------------------
             Orbital Energies (a.u.) and Symmetries
 --------------------------------------------------------------
 Warning : Irrep of orbital(   1) could not be determined
 Warning : Irrep of orbital(   2) could not be determined
 Warning : Irrep of orbital(   3) could not be determined
 Warning : Irrep of orbital(   4) could not be determined
 Warning : Irrep of orbital(   5) could not be determined
 Warning : Irrep of orbital(   6) could not be determined
 Warning : Irrep of orbital(   7) could not be determined
 Warning : Irrep of orbital(   8) could not be determined
 Warning : Irrep of orbital(   9) could not be determined
 Warning : Irrep of orbital(  10) could not be determined
 Warning : Irrep of orbital(  12) could not be determined
 Warning : Irrep of orbital(  13) could not be determined
 Warning : Irrep of orbital(  18) could not be determined
 Warning : Irrep of orbital(  19) could not be determined
 Warning : Irrep of orbital(  20) could not be determined
 Warning : Irrep of orbital(  21) could not be determined
 Warning : Irrep of orbital(  24) could not be determined
 Warning : Irrep of orbital(  26) could not be determined
 Warning : Irrep of orbital(  27) could not be determined
 Warning : Irrep of orbital(  29) could not be determined
 Warning : Irrep of orbital(  31) could not be determined
 Warning : Irrep of orbital(  32) could not be determined
 Warning : Irrep of orbital(  33) could not be determined
 Warning : Irrep of orbital(  38) could not be determined
 Warning : Irrep of orbital(  41) could not be determined
 Warning : Irrep of orbital(  42) could not be determined
 Warning : Irrep of orbital(  43) could not be determined
 Warning : Irrep of orbital(  44) could not be determined
 Warning : Irrep of orbital(  45) could not be determined
 Warning : Irrep of orbital(  46) could not be determined
 Warning : Irrep of orbital(  47) could not be determined
 Warning : Irrep of orbital(  48) could not be determined
 Warning : Irrep of orbital(  49) could not be determined
 Warning : Irrep of orbital(  50) could not be determined
 Warning : Irrep of orbital(  55) could not be determined
 Warning : Irrep of orbital(  56) could not be determined
 Warning : Irrep of orbital(  58) could not be determined

 Alpha MOs, Restricted
 -- Occupied --                  
-10.019 -10.017 -10.015 -10.007 -10.007 -10.006 -10.005 -10.000
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.999  -9.985  -0.818  -0.756  -0.720  -0.704  -0.670  -0.585
  0 xxx   0 xxx   1 Ag    0 xxx   0 xxx   1 Bu    2 Bu    2 Ag                 
 -0.561  -0.533  -0.511  -0.462  -0.439  -0.410  -0.400  -0.397
  3 Ag    0 xxx   0 xxx   0 xxx   0 xxx   3 Bu    4 Bu    0 xxx                
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.280  -0.264
  5 Bu    0 xxx   0 xxx   1 Au    0 xxx   4 Ag    0 xxx   0 xxx                
 -0.216  -0.198  -0.160
  0 xxx   1 Bg    2 Bg                                                         
 -- Virtual --                   
  0.049   0.091   0.116   0.182   0.280   0.318   0.330   0.365
  2 Au    3 Au    0 xxx   4 Au    3 Bg    0 xxx   0 xxx   0 xxx                
  0.371   0.408   0.419   0.423   0.445   0.469   0.496   0.539
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   5 Ag                 
  0.571   0.587   0.610   0.625   0.647   0.693   0.743   0.806
  6 Bu    6 Ag    7 Bu    0 xxx   0 xxx   7 Ag    0 xxx   8 Ag                 
  0.816
  8 Bu                                                                         

 Beta MOs, Restricted
 -- Occupied --                  
-10.019 -10.017 -10.015 -10.007 -10.007 -10.006 -10.005 -10.000
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.999  -9.985  -0.818  -0.756  -0.720  -0.704  -0.670  -0.585
  0 xxx   0 xxx   1 Ag    0 xxx   0 xxx   1 Bu    2 Bu    2 Ag                 
 -0.561  -0.533  -0.511  -0.462  -0.439  -0.410  -0.400  -0.397
  3 Ag    0 xxx   0 xxx   0 xxx   0 xxx   3 Bu    4 Bu    0 xxx                
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.280  -0.264
  5 Bu    0 xxx   0 xxx   1 Au    0 xxx   4 Ag    0 xxx   0 xxx                
 -0.216  -0.198  -0.160
  0 xxx   1 Bg    2 Bg                                                         
 -- Virtual --                   
  0.049   0.091   0.116   0.182   0.280   0.318   0.330   0.365
  2 Au    3 Au    0 xxx   4 Au    3 Bg    0 xxx   0 xxx   0 xxx                
  0.371   0.408   0.419   0.423   0.445   0.469   0.496   0.539
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   5 Ag                 
  0.571   0.587   0.610   0.625   0.647   0.693   0.743   0.806
  6 Bu    6 Ag    7 Bu    0 xxx   0 xxx   7 Ag    0 xxx   8 Ag                 
  0.816
  8 Bu                                                                         
 --------------------------------------------------------------

          Ground-State Mulliken Net Atomic Charges

     Atom                 Charge (a.u.)
  ----------------------------------------
      1 C                    -0.001439
      2 C                    -0.078996
      3 C                    -0.078086
      4 C                    -0.006771
      5 C                    -0.079491
      6 C                    -0.076341
      7 H                     0.080376
      8 H                     0.076650
      9 H                     0.077150
     10 H                     0.082795
     11 C                    -0.074657
     12 C                    -0.160381
     13 H                     0.076759
     14 H                     0.071423
     15 H                     0.075119
     16 C                    -0.075895
     17 C                    -0.152371
     18 H                     0.080865
     19 H                     0.085302
     20 H                     0.077989
  ----------------------------------------
  Sum of atomic charges =    -0.000000

 -----------------------------------------------------------------
                    Cartesian Multipole Moments
 -----------------------------------------------------------------
    Charge (ESU x 10^10)
                 0.0000
    Dipole Moment (Debye)
         X       0.6093      Y      -0.0392      Z       0.0540
       Tot       0.6129
    Quadrupole Moments (Debye-Ang)
        XX     -50.9640     XY      -0.1106     YY     -50.1435
        XZ       0.0005     YZ      -0.0001     ZZ     -58.5742
    Octopole Moments (Debye-Ang^2)
       XXX      10.3849    XXY      -0.5927    XYY       0.5641
       YYY       0.0279    XXZ       0.3341    XYZ      -0.0033
       YYZ       0.0596    XZZ       0.2020    YZZ      -0.0222
       ZZZ       0.0304
    Hexadecapole Moments (Debye-Ang^3)
      XXXX   -1811.1618   XXXY       0.4990   XXYY    -358.4241
      XYYY       3.4696   YYYY    -329.5798   XXXZ       0.0082
      XXYZ      -0.0010   XYYZ       0.0003   YYYZ      -0.0001
      XXZZ    -356.7111   XYZZ      -0.0671   YYZZ     -72.1350
      XZZZ       0.0004   YZZZ      -0.0001   ZZZZ     -47.5456
 -----------------------------------------------------------------
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0510443   0.0066215  -0.0011302   0.0502403  -0.0059315   0.0016799
    2  -0.0085998  -0.0192201  -0.0195438   0.0086563   0.0190931   0.0199248
    3  -0.0000664   0.0001764   0.0001580  -0.0000349   0.0001742   0.0001560
            7           8           9          10          11          12
    1  -0.0003641  -0.0034453   0.0002189   0.0032686  -0.0398694   0.0238404
    2   0.0012439   0.0014044  -0.0011904  -0.0014447   0.0040757  -0.0131176
    3  -0.0001510  -0.0001461  -0.0001468  -0.0001527   0.0001366   0.0004058
           13          14          15          16          17          18
    1   0.0030647  -0.0016663   0.0001916   0.0390548  -0.0228689  -0.0029152
    2   0.0004310   0.0019421   0.0031976  -0.0051335   0.0132586  -0.0002252
    3  -0.0001538  -0.0001706  -0.0001846   0.0001656   0.0003589  -0.0001622
           19          20
    1   0.0013407  -0.0002863
    2  -0.0020780  -0.0026742
    3  -0.0001813  -0.0001812
 Max gradient component =       5.104E-02
 RMS gradient           =       1.387E-02
 Gradient time:  CPU 0.91 s  wall 0.92 s
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (0,1,0)        3.77945E-03
 Guess MOs from SCF MO coefficient file

 -----------------------------------------------------------------------
  General SCF calculation program by
  Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
  David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
  Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky
 -----------------------------------------------------------------------
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 A restricted SCF calculation will be
 performed using DIIS
 SCF converges when DIIS error is below 1.0e-08
 ---------------------------------------
  Cycle       Energy         DIIS error
 ---------------------------------------
    1    -382.3001737430      7.95e-04  
    2    -382.3003198770      8.59e-04  
    3    -382.3007909023      3.11e-04  
    4    -382.3008462428      6.81e-05  
    5    -382.3008487274      1.94e-05  
    6    -382.3008489419      2.67e-06  
    7    -382.3008489462      9.18e-07  
    8    -382.3008489467      4.81e-07  
    9    -382.3008489469      4.92e-08  
   10    -382.3008489469      3.02e-08  
   11    -382.3008489469      4.33e-09  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 4.09s  wall 4.00s 
 SCF   energy in the final basis set =     -382.3008489469
 Total energy in the final basis set =     -382.3008489469

 --------------------------------------------------------------
             Orbital Energies (a.u.) and Symmetries
 --------------------------------------------------------------
 Warning : Irrep of orbital(   1) could not be determined
 Warning : Irrep of orbital(   2) could not be determined
 Warning : Irrep of orbital(   3) could not be determined
 Warning : Irrep of orbital(   4) could not be determined
 Warning : Irrep of orbital(   5) could not be determined
 Warning : Irrep of orbital(   6) could not be determined
 Warning : Irrep of orbital(   7) could not be determined
 Warning : Irrep of orbital(   8) could not be determined
 Warning : Irrep of orbital(   9) could not be determined
 Warning : Irrep of orbital(  10) could not be determined
 Warning : Irrep of orbital(  26) could not be determined
 Warning : Irrep of orbital(  27) could not be determined
 Warning : Irrep of orbital(  41) could not be determined
 Warning : Irrep of orbital(  42) could not be determined
 Warning : Irrep of orbital(  43) could not be determined
 Warning : Irrep of orbital(  44) could not be determined
 Warning : Irrep of orbital(  45) could not be determined
 Warning : Irrep of orbital(  46) could not be determined
 Warning : Irrep of orbital(  47) could not be determined

 Alpha MOs, Restricted
 -- Occupied --                  
-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.005 -10.004
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.993  -9.991  -0.818  -0.755  -0.721  -0.704  -0.670  -0.585
  0 xxx   0 xxx   1 Ag    1 Bu    2 Ag    2 Bu    3 Bu    3 Ag                 
 -0.561  -0.532  -0.512  -0.462  -0.439  -0.411  -0.400  -0.397
  4 Ag    4 Bu    5 Ag    6 Ag    5 Bu    6 Bu    7 Bu    7 Ag                 
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.281  -0.263
  8 Bu    0 xxx   0 xxx   1 Au    9 Bu    8 Ag    9 Ag    1 Bg                 
 -0.216  -0.197  -0.160
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.050   0.091   0.117   0.181   0.280   0.319   0.330   0.365
  3 Au    4 Au    4 Bg    5 Au    5 Bg    0 xxx   0 xxx   0 xxx                
  0.370   0.412   0.415   0.423   0.446   0.469   0.496   0.539
  0 xxx   0 xxx   0 xxx   0 xxx  10 Ag   10 Bu   11 Ag   12 Ag                 
  0.571   0.587   0.610   0.627   0.646   0.693   0.743   0.806
 11 Bu   13 Ag   12 Bu   13 Bu   14 Ag   15 Ag   14 Bu   16 Ag                 
  0.816
 15 Bu                                                                         

 Beta MOs, Restricted
 -- Occupied --                  
-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.005 -10.004
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.993  -9.991  -0.818  -0.755  -0.721  -0.704  -0.670  -0.585
  0 xxx   0 xxx   1 Ag    1 Bu    2 Ag    2 Bu    3 Bu    3 Ag                 
 -0.561  -0.532  -0.512  -0.462  -0.439  -0.411  -0.400  -0.397
  4 Ag    4 Bu    5 Ag    6 Ag    5 Bu    6 Bu    7 Bu    7 Ag                 
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.281  -0.263
  8 Bu    0 xxx   0 xxx   1 Au    9 Bu    8 Ag    9 Ag    1 Bg                 
 -0.216  -0.197  -0.160
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.050   0.091   0.117   0.181   0.280   0.319   0.330   0.365
  3 Au    4 Au    4 Bg    5 Au    5 Bg    0 xxx   0 xxx   0 xxx                
  0.370   0.412   0.415   0.423   0.446   0.469   0.496   0.539
  0 xxx   0 xxx   0 xxx   0 xxx  10 Ag   10 Bu   11 Ag   12 Ag                 
  0.571   0.587   0.610   0.627   0.646   0.693   0.743   0.806
 11 Bu   13 Ag   12 Bu   13 Bu   14 Ag   15 Ag   14 Bu   16 Ag                 
  0.816
 15 Bu                                                                         
 --------------------------------------------------------------

          Ground-State Mulliken Net Atomic Charges

     Atom                 Charge (a.u.)
  ----------------------------------------
      1 C                    -0.004828
      2 C                    -0.083340
      3 C                    -0.080243
      4 C                    -0.003389
      5 C                    -0.075137
      6 C                    -0.074182
      7 H                     0.068256
      8 H                     0.072060
      9 H                     0.089262
     10 H                     0.087384
     11 C                    -0.072721
     12 C                    -0.158809
     13 H                     0.087735
     14 H                     0.078511
     15 H                     0.068140
     16 C                    -0.077813
     17 C                    -0.153953
     18 H                     0.069883
     19 H                     0.078220
     20 H                     0.084964
  ----------------------------------------
  Sum of atomic charges =    -0.000000

 -----------------------------------------------------------------
                    Cartesian Multipole Moments
 -----------------------------------------------------------------
    Charge (ESU x 10^10)
                 0.0000
    Dipole Moment (Debye)
         X       0.0784      Y      -0.6548      Z      -0.0000
       Tot       0.6595
    Quadrupole Moments (Debye-Ang)
        XX     -50.9645     XY      -0.1107     YY     -50.1439
        XZ       0.0000     YZ       0.0000     ZZ     -58.5741
    Octopole Moments (Debye-Ang^2)
       XXX       2.0997    XXY      -3.3172    XYY      -0.1417
       YYY      -2.6649    XXZ      -0.0000    XYZ      -0.0000
       YYZ      -0.0000    XZZ       0.0387    YZZ      -0.1836
       ZZZ      -0.0000
    Hexadecapole Moments (Debye-Ang^3)
      XXXX   -1811.1505   XXXY       0.4971   XXYY    -358.4290
      XYYY       3.4677   YYYY    -329.5853   XXXZ       0.0000
      XXYZ      -0.0000   XYYZ       0.0000   YYYZ       0.0000
      XXZZ    -356.7118   XYZZ      -0.0670   YYZZ     -72.1346
      XZZZ       0.0000   YZZZ       0.0000   ZZZZ     -47.5454
 -----------------------------------------------------------------
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0505469   0.0064640  -0.0016907   0.0505566  -0.0059603   0.0010031
    2  -0.0092590  -0.0189739  -0.0198714   0.0079576   0.0193071   0.0195137
    3   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
            7           8           9          10          11          12
    1  -0.0003510  -0.0032976   0.0002401   0.0034148  -0.0392622   0.0234998
    2   0.0014027   0.0016526  -0.0009317  -0.0011411   0.0045718  -0.0134061
    3  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000   0.0000000
           13          14          15          16          17          18
    1   0.0030426  -0.0016961   0.0001550   0.0395052  -0.0231623  -0.0029477
    2   0.0005051   0.0021536   0.0030461  -0.0045795   0.0128923  -0.0002218
    3  -0.0000000  -0.0000000  -0.0000000  -0.0000000   0.0000000  -0.0000000
           19          20
    1   0.0013536  -0.0003201
    2  -0.0018589  -0.0027593
    3  -0.0000000  -0.0000000
 Max gradient component =       5.056E-02
 RMS gradient           =       1.385E-02
 Gradient time:  CPU 0.91 s  wall 0.92 s
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (0,1,0)        1.88973E-03
     (0,0,1)        1.88973E-03
 Guess MOs from SCF MO coefficient file

 -----------------------------------------------------------------------
  General SCF calculation program by
  Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
  David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
  Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky
 -----------------------------------------------------------------------
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 A restricted SCF calculation will be
 performed using DIIS
 SCF converges when DIIS error is below 1.0e-08
 ---------------------------------------
  Cycle       Energy         DIIS error
 ---------------------------------------
    1    -382.3003620937      3.83e-04  
    2    -382.3003572061      4.62e-04  
    3    -382.3004929651      1.37e-04  
    4    -382.3005034731      2.64e-05  
    5    -382.3005038782      3.78e-06  
    6    -382.3005038868      1.01e-06  
    7    -382.3005038873      5.07e-07  
    8    -382.3005038874      6.03e-08  
    9    -382.3005038874      1.45e-08  
   10    -382.3005038874      3.14e-09  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 3.73s  wall 3.00s 
 SCF   energy in the final basis set =     -382.3005038874
 Total energy in the final basis set =     -382.3005038874

 --------------------------------------------------------------
             Orbital Energies (a.u.) and Symmetries
 --------------------------------------------------------------
 Warning : Irrep of orbital(   1) could not be determined
 Warning : Irrep of orbital(   2) could not be determined
 Warning : Irrep of orbital(   3) could not be determined
 Warning : Irrep of orbital(   4) could not be determined
 Warning : Irrep of orbital(   5) could not be determined
 Warning : Irrep of orbital(   6) could not be determined
 Warning : Irrep of orbital(   7) could not be determined
 Warning : Irrep of orbital(   8) could not be determined
 Warning : Irrep of orbital(   9) could not be determined
 Warning : Irrep of orbital(  10) could not be determined
 Warning : Irrep of orbital(  41) could not be determined
 Warning : Irrep of orbital(  42) could not be determined
 Warning : Irrep of orbital(  45) could not be determined
 Warning : Irrep of orbital(  46) could not be determined
 Warning : Irrep of orbital(  47) could not be determined

 Alpha MOs, Restricted
 -- Occupied --                  
-10.018 -10.018 -10.008 -10.008 -10.007 -10.006 -10.006 -10.005
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.992  -9.992  -0.818  -0.755  -0.721  -0.704  -0.670  -0.585
  0 xxx   0 xxx   1 Ag    1 Bu    2 Ag    2 Bu    3 Bu    3 Ag                 
 -0.561  -0.532  -0.512  -0.462  -0.439  -0.410  -0.400  -0.397
  4 Ag    4 Bu    5 Ag    6 Ag    5 Bu    6 Bu    7 Bu    7 Ag                 
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.281  -0.263
  8 Bu    9 Bu    8 Ag    1 Au   10 Bu    9 Ag   10 Ag    1 Bg                 
 -0.216  -0.197  -0.160
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.050   0.091   0.116   0.181   0.280   0.319   0.330   0.365
  3 Au    4 Au    4 Bg    5 Au    5 Bg    0 xxx   0 xxx  11 Bu                 
  0.370   0.413   0.416   0.422   0.446   0.469   0.496   0.539
 11 Ag    0 xxx   0 xxx   0 xxx  12 Ag   12 Bu   13 Ag   14 Ag                 
  0.571   0.587   0.610   0.627   0.646   0.693   0.743   0.806
 13 Bu   15 Ag   14 Bu   15 Bu   16 Ag   17 Ag   16 Bu   18 Ag                 
  0.816
 17 Bu                                                                         

 Beta MOs, Restricted
 -- Occupied --                  
-10.018 -10.018 -10.008 -10.008 -10.007 -10.006 -10.006 -10.005
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.992  -9.992  -0.818  -0.755  -0.721  -0.704  -0.670  -0.585
  0 xxx   0 xxx   1 Ag    1 Bu    2 Ag    2 Bu    3 Bu    3 Ag                 
 -0.561  -0.532  -0.512  -0.462  -0.439  -0.410  -0.400  -0.397
  4 Ag    4 Bu    5 Ag    6 Ag    5 Bu    6 Bu    7 Bu    7 Ag                 
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.281  -0.263
  8 Bu    9 Bu    8 Ag    1 Au   10 Bu    9 Ag   10 Ag    1 Bg                 
 -0.216  -0.197  -0.160
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.050   0.091   0.116   0.181   0.280   0.319   0.330   0.365
  3 Au    4 Au    4 Bg    5 Au    5 Bg    0 xxx   0 xxx  11 Bu                 
  0.370   0.413   0.416   0.422   0.446   0.469   0.496   0.539
 11 Ag    0 xxx   0 xxx   0 xxx  12 Ag   12 Bu   13 Ag   14 Ag                 
  0.571   0.587   0.610   0.627   0.646   0.693   0.743   0.806
 13 Bu   15 Ag   14 Bu   15 Bu   16 Ag   17 Ag   16 Bu   18 Ag                 
  0.816
 17 Bu                                                                         
 --------------------------------------------------------------

          Ground-State Mulliken Net Atomic Charges

     Atom                 Charge (a.u.)
  ----------------------------------------
      1 C                    -0.004465
      2 C                    -0.081294
      3 C                    -0.078729
      4 C                    -0.003746
      5 C                    -0.077192
      6 C                    -0.075698
      7 H                     0.073510
      8 H                     0.075891
      9 H                     0.084013
     10 H                     0.083553
     11 C                    -0.073996
     12 C                    -0.157594
     13 H                     0.083274
     14 H                     0.078437
     15 H                     0.072347
     16 C                    -0.076542
     17 C                    -0.155166
     18 H                     0.074348
     19 H                     0.078291
     20 H                     0.080759
  ----------------------------------------
  Sum of atomic charges =    -0.000000

 -----------------------------------------------------------------
                    Cartesian Multipole Moments
 -----------------------------------------------------------------
    Charge (ESU x 10^10)
                 0.0000
    Dipole Moment (Debye)
         X       0.0392      Y      -0.3274      Z      -0.0540
       Tot       0.3342
    Quadrupole Moments (Debye-Ang)
        XX     -50.9643     XY      -0.1107     YY     -50.1433
        XZ      -0.0001     YZ       0.0002     ZZ     -58.5742
    Octopole Moments (Debye-Ang^2)
       XXX       1.0499    XXY      -1.6586    XYY      -0.0709
       YYY      -1.3325    XXZ      -0.3340    XYZ       0.0033
       YYZ      -0.0596    XZZ       0.0194    YZZ      -0.0918
       ZZZ      -0.0304
    Hexadecapole Moments (Debye-Ang^3)
      XXXX   -1811.1565   XXXY       0.4956   XXYY    -358.4251
      XYYY       3.4689   YYYY    -329.5804   XXXZ      -0.0019
      XXYZ       0.0010   XYYZ       0.0000   YYYZ       0.0006
      XXZZ    -356.7119   XYZZ      -0.0670   YYZZ     -72.1347
      XZZZ      -0.0001   YZZZ       0.0002   ZZZZ     -47.5456
 -----------------------------------------------------------------
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0505501   0.0063495  -0.0015348   0.0505549  -0.0060976   0.0011910
    2  -0.0089365  -0.0190535  -0.0197864   0.0082857   0.0192201   0.0196075
    3   0.0000512  -0.0001831  -0.0001619   0.0000501  -0.0001675  -0.0001522
            7           8           9          10          11          12
    1  -0.0003185  -0.0033317   0.0002630   0.0033903  -0.0393204   0.0234110
    2   0.0013229   0.0015472  -0.0010874  -0.0012914   0.0045794  -0.0132820
    3   0.0001438   0.0001457   0.0001539   0.0001531  -0.0001432  -0.0003910
           13          14          15          16          17          18
    1   0.0030135  -0.0016104   0.0001953   0.0394419  -0.0232422  -0.0029660
    2   0.0004062   0.0020817   0.0030004  -0.0045833   0.0130251  -0.0002645
    3   0.0001621   0.0001772   0.0001794  -0.0001590  -0.0003735   0.0001539
           19          20
    1   0.0014392  -0.0002778
    2  -0.0019343  -0.0028570
    3   0.0001746   0.0001864
 Max gradient component =       5.055E-02
 RMS gradient           =       1.385E-02
 Gradient time:  CPU 0.91 s  wall 0.91 s
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (0,1,0)        1.88973E-03
     (0,0,1)       -1.88973E-03
 Guess MOs from SCF MO coefficient file

 -----------------------------------------------------------------------
  General SCF calculation program by
  Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
  David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
  Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky
 -----------------------------------------------------------------------
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 A restricted SCF calculation will be
 performed using DIIS
 SCF converges when DIIS error is below 1.0e-08
 ---------------------------------------
  Cycle       Energy         DIIS error
 ---------------------------------------
    1    -382.3004235680      2.69e-04  
    2    -382.3004999612      6.39e-05  
    3    -382.3005038846      1.50e-06  
    4    -382.3005038874      2.39e-07  
    5    -382.3005038874      2.44e-07  
    6    -382.3005038874      6.28e-08  
    7    -382.3005038874      8.06e-09  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 2.61s  wall 3.00s 
 SCF   energy in the final basis set =     -382.3005038874
 Total energy in the final basis set =     -382.3005038874

 --------------------------------------------------------------
             Orbital Energies (a.u.) and Symmetries
 --------------------------------------------------------------
 Warning : Irrep of orbital(   1) could not be determined
 Warning : Irrep of orbital(   2) could not be determined
 Warning : Irrep of orbital(   3) could not be determined
 Warning : Irrep of orbital(   4) could not be determined
 Warning : Irrep of orbital(   5) could not be determined
 Warning : Irrep of orbital(   6) could not be determined
 Warning : Irrep of orbital(   7) could not be determined
 Warning : Irrep of orbital(   8) could not be determined
 Warning : Irrep of orbital(   9) could not be determined
 Warning : Irrep of orbital(  10) could not be determined
 Warning : Irrep of orbital(  41) could not be determined
 Warning : Irrep of orbital(  42) could not be determined
 Warning : Irrep of orbital(  45) could not be determined
 Warning : Irrep of orbital(  46) could not be determined
 Warning : Irrep of orbital(  47) could not be determined

 Alpha MOs, Restricted
 -- Occupied --                  
-10.018 -10.018 -10.008 -10.008 -10.007 -10.006 -10.006 -10.005
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.992  -9.992  -0.818  -0.755  -0.721  -0.704  -0.670  -0.585
  0 xxx   0 xxx   1 Ag    1 Bu    2 Ag    2 Bu    3 Bu    3 Ag                 
 -0.561  -0.532  -0.512  -0.462  -0.439  -0.410  -0.400  -0.397
  4 Ag    4 Bu    5 Ag    6 Ag    5 Bu    6 Bu    7 Bu    7 Ag                 
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.281  -0.263
  8 Bu    9 Bu    8 Ag    1 Au   10 Bu    9 Ag   10 Ag    1 Bg                 
 -0.216  -0.197  -0.160
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.050   0.091   0.116   0.181   0.280   0.319   0.330   0.365
  3 Au    4 Au    4 Bg    5 Au    5 Bg    0 xxx   0 xxx  11 Bu                 
  0.370   0.413   0.416   0.422   0.446   0.469   0.496   0.539
 11 Ag    0 xxx   0 xxx   0 xxx  12 Ag   12 Bu   13 Ag   14 Ag                 
  0.571   0.587   0.610   0.627   0.646   0.693   0.743   0.806
 13 Bu   15 Ag   14 Bu   15 Bu   16 Ag   17 Ag   16 Bu   18 Ag                 
  0.816
 17 Bu                                                                         

 Beta MOs, Restricted
 -- Occupied --                  
-10.018 -10.018 -10.008 -10.008 -10.007 -10.006 -10.006 -10.005
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.992  -9.992  -0.818  -0.755  -0.721  -0.704  -0.670  -0.585
  0 xxx   0 xxx   1 Ag    1 Bu    2 Ag    2 Bu    3 Bu    3 Ag                 
 -0.561  -0.532  -0.512  -0.462  -0.439  -0.410  -0.400  -0.397
  4 Ag    4 Bu    5 Ag    6 Ag    5 Bu    6 Bu    7 Bu    7 Ag                 
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.281  -0.263
  8 Bu    9 Bu    8 Ag    1 Au   10 Bu    9 Ag   10 Ag    1 Bg                 
 -0.216  -0.197  -0.160
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.050   0.091   0.116   0.181   0.280   0.319   0.330   0.365
  3 Au    4 Au    4 Bg    5 Au    5 Bg    0 xxx   0 xxx  11 Bu                 
  0.370   0.413   0.416   0.422   0.446   0.469   0.496   0.539
 11 Ag    0 xxx   0 xxx   0 xxx  12 Ag   12 Bu   13 Ag   14 Ag                 
  0.571   0.587   0.610   0.627   0.646   0.693   0.743   0.806
 13 Bu   15 Ag   14 Bu   15 Bu   16 Ag   17 Ag   16 Bu   18 Ag                 
  0.816
 17 Bu                                                                         
 --------------------------------------------------------------

          Ground-State Mulliken Net Atomic Charges

     Atom                 Charge (a.u.)
  ----------------------------------------
      1 C                    -0.004465
      2 C                    -0.081294
      3 C                    -0.078728
      4 C                    -0.003746
      5 C                    -0.077192
      6 C                    -0.075698
      7 H                     0.073510
      8 H                     0.075891
      9 H                     0.084013
     10 H                     0.083554
     11 C                    -0.073996
     12 C                    -0.157595
     13 H                     0.083274
     14 H                     0.078437
     15 H                     0.072347
     16 C                    -0.076542
     17 C                    -0.155166
     18 H                     0.074348
     19 H                     0.078291
     20 H                     0.080759
  ----------------------------------------
  Sum of atomic charges =    -0.000000

 -----------------------------------------------------------------
                    Cartesian Multipole Moments
 -----------------------------------------------------------------
    Charge (ESU x 10^10)
                 0.0000
    Dipole Moment (Debye)
         X       0.0392      Y      -0.3274      Z       0.0540
       Tot       0.3342
    Quadrupole Moments (Debye-Ang)
        XX     -50.9643     XY      -0.1107     YY     -50.1433
        XZ       0.0001     YZ      -0.0002     ZZ     -58.5742
    Octopole Moments (Debye-Ang^2)
       XXX       1.0499    XXY      -1.6586    XYY      -0.0709
       YYY      -1.3325    XXZ       0.3340    XYZ      -0.0033
       YYZ       0.0596    XZZ       0.0194    YZZ      -0.0918
       ZZZ       0.0304
    Hexadecapole Moments (Debye-Ang^3)
      XXXX   -1811.1565   XXXY       0.4956   XXYY    -358.4251
      XYYY       3.4689   YYYY    -329.5804   XXXZ       0.0019
      XXYZ      -0.0010   XYYZ      -0.0000   YYYZ      -0.0006
      XXZZ    -356.7119   XYZZ      -0.0670   YYZZ     -72.1347
      XZZZ       0.0001   YZZZ      -0.0002   ZZZZ     -47.5456
 -----------------------------------------------------------------
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0505501   0.0063495  -0.0015348   0.0505549  -0.0060976   0.0011910
    2  -0.0089365  -0.0190535  -0.0197864   0.0082857   0.0192201   0.0196075
    3  -0.0000512   0.0001831   0.0001619  -0.0000501   0.0001675   0.0001522
            7           8           9          10          11          12
    1  -0.0003185  -0.0033317   0.0002630   0.0033903  -0.0393204   0.0234110
    2   0.0013229   0.0015472  -0.0010874  -0.0012914   0.0045795  -0.0132820
    3  -0.0001438  -0.0001457  -0.0001539  -0.0001531   0.0001432   0.0003910
           13          14          15          16          17          18
    1   0.0030135  -0.0016104   0.0001953   0.0394419  -0.0232422  -0.0029660
    2   0.0004062   0.0020817   0.0030004  -0.0045833   0.0130251  -0.0002645
    3  -0.0001621  -0.0001772  -0.0001794   0.0001590   0.0003735  -0.0001539
           19          20
    1   0.0014392  -0.0002778
    2  -0.0019343  -0.0028570
    3  -0.0001746  -0.0001864
 Max gradient component =       5.055E-02
 RMS gradient           =       1.385E-02
 Gradient time:  CPU 0.91 s  wall 0.91 s
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (0,1,0)       -3.77945E-03
 Guess MOs from SCF MO coefficient file

 -----------------------------------------------------------------------
  General SCF calculation program by
  Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
  David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
  Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky
 -----------------------------------------------------------------------
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 A restricted SCF calculation will be
 performed using DIIS
 SCF converges when DIIS error is below 1.0e-08
 ---------------------------------------
  Cycle       Energy         DIIS error
 ---------------------------------------
    1    -382.2997334476      1.09e-03  
    2    -382.2995357947      1.38e-03  
    3    -382.3007760250      3.55e-04  
    4    -382.3008453968      7.74e-05  
    5    -382.3008488894      9.56e-06  
    6    -382.3008489414      2.90e-06  
    7    -382.3008489460      1.15e-06  
    8    -382.3008489468      1.73e-07  
    9    -382.3008489469      3.49e-08  
   10    -382.3008489469      1.14e-08  
   11    -382.3008489469      3.10e-09  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 4.09s  wall 4.00s 
 SCF   energy in the final basis set =     -382.3008489469
 Total energy in the final basis set =     -382.3008489469

 --------------------------------------------------------------
             Orbital Energies (a.u.) and Symmetries
 --------------------------------------------------------------
 Warning : Irrep of orbital(   1) could not be determined
 Warning : Irrep of orbital(   2) could not be determined
 Warning : Irrep of orbital(   3) could not be determined
 Warning : Irrep of orbital(   4) could not be determined
 Warning : Irrep of orbital(   5) could not be determined
 Warning : Irrep of orbital(   6) could not be determined
 Warning : Irrep of orbital(   7) could not be determined
 Warning : Irrep of orbital(   8) could not be determined
 Warning : Irrep of orbital(   9) could not be determined
 Warning : Irrep of orbital(  10) could not be determined
 Warning : Irrep of orbital(  26) could not be determined
 Warning : Irrep of orbital(  27) could not be determined
 Warning : Irrep of orbital(  41) could not be determined
 Warning : Irrep of orbital(  42) could not be determined
 Warning : Irrep of orbital(  43) could not be determined
 Warning : Irrep of orbital(  44) could not be determined
 Warning : Irrep of orbital(  45) could not be determined
 Warning : Irrep of orbital(  46) could not be determined
 Warning : Irrep of orbital(  47) could not be determined

 Alpha MOs, Restricted
 -- Occupied --                  
-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.005 -10.004
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.993  -9.991  -0.818  -0.755  -0.721  -0.704  -0.670  -0.585
  0 xxx   0 xxx   1 Ag    1 Bu    2 Ag    2 Bu    3 Bu    3 Ag                 
 -0.561  -0.532  -0.512  -0.462  -0.439  -0.411  -0.400  -0.397
  4 Ag    4 Bu    5 Ag    6 Ag    5 Bu    6 Bu    7 Bu    7 Ag                 
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.281  -0.263
  8 Bu    0 xxx   0 xxx   1 Au    9 Bu    8 Ag    9 Ag    1 Bg                 
 -0.216  -0.197  -0.160
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.050   0.091   0.117   0.181   0.280   0.319   0.330   0.365
  3 Au    4 Au    4 Bg    5 Au    5 Bg    0 xxx   0 xxx   0 xxx                
  0.370   0.412   0.415   0.423   0.446   0.469   0.496   0.539
  0 xxx   0 xxx   0 xxx   0 xxx  10 Ag   10 Bu   11 Ag   12 Ag                 
  0.571   0.587   0.610   0.627   0.646   0.693   0.743   0.806
 11 Bu   13 Ag   12 Bu   13 Bu   14 Ag   15 Ag   14 Bu   16 Ag                 
  0.816
 15 Bu                                                                         

 Beta MOs, Restricted
 -- Occupied --                  
-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.005 -10.004
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.993  -9.991  -0.818  -0.755  -0.721  -0.704  -0.670  -0.585
  0 xxx   0 xxx   1 Ag    1 Bu    2 Ag    2 Bu    3 Bu    3 Ag                 
 -0.561  -0.532  -0.512  -0.462  -0.439  -0.411  -0.400  -0.397
  4 Ag    4 Bu    5 Ag    6 Ag    5 Bu    6 Bu    7 Bu    7 Ag                 
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.281  -0.263
  8 Bu    0 xxx   0 xxx   1 Au    9 Bu    8 Ag    9 Ag    1 Bg                 
 -0.216  -0.197  -0.160
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.050   0.091   0.117   0.181   0.280   0.319   0.330   0.365
  3 Au    4 Au    4 Bg    5 Au    5 Bg    0 xxx   0 xxx   0 xxx                
  0.370   0.412   0.415   0.423   0.446   0.469   0.496   0.539
  0 xxx   0 xxx   0 xxx   0 xxx  10 Ag   10 Bu   11 Ag   12 Ag                 
  0.571   0.587   0.610   0.627   0.646   0.693   0.743   0.806
 11 Bu   13 Ag   12 Bu   13 Bu   14 Ag   15 Ag   14 Bu   16 Ag                 
  0.816
 15 Bu                                                                         
 --------------------------------------------------------------

          Ground-State Mulliken Net Atomic Charges

     Atom                 Charge (a.u.)
  ----------------------------------------
      1 C                    -0.003389
      2 C                    -0.075137
      3 C                    -0.074182
      4 C                    -0.004828
      5 C                    -0.083340
      6 C                    -0.080243
      7 H                     0.089262
      8 H                     0.087384
      9 H                     0.068256
     10 H                     0.072060
     11 C                    -0.077813
     12 C                    -0.153953
     13 H                     0.069883
     14 H                     0.078220
     15 H                     0.084964
     16 C                    -0.072721
     17 C                    -0.158809
     18 H                     0.087735
     19 H                     0.078511
     20 H                     0.068140
  ----------------------------------------
  Sum of atomic charges =    -0.000000

 -----------------------------------------------------------------
                    Cartesian Multipole Moments
 -----------------------------------------------------------------
    Charge (ESU x 10^10)
                 0.0000
    Dipole Moment (Debye)
         X      -0.0784      Y       0.6548      Z       0.0000
       Tot       0.6595
    Quadrupole Moments (Debye-Ang)
        XX     -50.9645     XY      -0.1107     YY     -50.1439
        XZ      -0.0000     YZ       0.0000     ZZ     -58.5741
    Octopole Moments (Debye-Ang^2)
       XXX      -2.0997    XXY       3.3172    XYY       0.1417
       YYY       2.6649    XXZ      -0.0000    XYZ      -0.0000
       YYZ      -0.0000    XZZ      -0.0387    YZZ       0.1836
       ZZZ       0.0000
    Hexadecapole Moments (Debye-Ang^3)
      XXXX   -1811.1504   XXXY       0.4971   XXYY    -358.4290
      XYYY       3.4677   YYYY    -329.5853   XXXZ      -0.0000
      XXYZ       0.0000   XYYZ      -0.0000   YYYZ       0.0000
      XXZZ    -356.7118   XYZZ      -0.0670   YYZZ     -72.1346
      XZZZ      -0.0000   YZZZ       0.0000   ZZZZ     -47.5454
 -----------------------------------------------------------------
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0505566   0.0059603  -0.0010031   0.0505469  -0.0064640   0.0016907
    2  -0.0079576  -0.0193071  -0.0195137   0.0092590   0.0189739   0.0198714
    3  -0.0000000   0.0000000   0.0000000  -0.0000000   0.0000000   0.0000000
            7           8           9          10          11          12
    1  -0.0002401  -0.0034148   0.0003510   0.0032976  -0.0395052   0.0231623
    2   0.0009317   0.0011411  -0.0014027  -0.0016526   0.0045795  -0.0128923
    3  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000   0.0000000
           13          14          15          16          17          18
    1   0.0029477  -0.0013536   0.0003201   0.0392622  -0.0234998  -0.0030426
    2   0.0002218   0.0018589   0.0027593  -0.0045718   0.0134061  -0.0005051
    3  -0.0000000   0.0000000  -0.0000000  -0.0000000   0.0000000  -0.0000000
           19          20
    1   0.0016961  -0.0001550
    2  -0.0021536  -0.0030461
    3   0.0000000  -0.0000000
 Max gradient component =       5.056E-02
 RMS gradient           =       1.385E-02
 Gradient time:  CPU 0.91 s  wall 0.92 s
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (0,1,0)       -1.88973E-03
     (0,0,1)        1.88973E-03
 Guess MOs from SCF MO coefficient file

 -----------------------------------------------------------------------
  General SCF calculation program by
  Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
  David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
  Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky
 -----------------------------------------------------------------------
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 A restricted SCF calculation will be
 performed using DIIS
 SCF converges when DIIS error is below 1.0e-08
 ---------------------------------------
  Cycle       Energy         DIIS error
 ---------------------------------------
    1    -382.3003620937      3.83e-04  
    2    -382.3003572061      4.62e-04  
    3    -382.3004929651      1.37e-04  
    4    -382.3005034731      2.64e-05  
    5    -382.3005038782      3.78e-06  
    6    -382.3005038868      1.01e-06  
    7    -382.3005038873      5.07e-07  
    8    -382.3005038874      6.03e-08  
    9    -382.3005038874      1.45e-08  
   10    -382.3005038874      3.14e-09  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 3.73s  wall 4.00s 
 SCF   energy in the final basis set =     -382.3005038874
 Total energy in the final basis set =     -382.3005038874

 --------------------------------------------------------------
             Orbital Energies (a.u.) and Symmetries
 --------------------------------------------------------------
 Warning : Irrep of orbital(   1) could not be determined
 Warning : Irrep of orbital(   2) could not be determined
 Warning : Irrep of orbital(   3) could not be determined
 Warning : Irrep of orbital(   4) could not be determined
 Warning : Irrep of orbital(   5) could not be determined
 Warning : Irrep of orbital(   6) could not be determined
 Warning : Irrep of orbital(   7) could not be determined
 Warning : Irrep of orbital(   8) could not be determined
 Warning : Irrep of orbital(   9) could not be determined
 Warning : Irrep of orbital(  10) could not be determined
 Warning : Irrep of orbital(  41) could not be determined
 Warning : Irrep of orbital(  42) could not be determined
 Warning : Irrep of orbital(  45) could not be determined
 Warning : Irrep of orbital(  46) could not be determined
 Warning : Irrep of orbital(  47) could not be determined

 Alpha MOs, Restricted
 -- Occupied --                  
-10.018 -10.018 -10.008 -10.008 -10.007 -10.006 -10.006 -10.005
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.992  -9.992  -0.818  -0.755  -0.721  -0.704  -0.670  -0.585
  0 xxx   0 xxx   1 Ag    1 Bu    2 Ag    2 Bu    3 Bu    3 Ag                 
 -0.561  -0.532  -0.512  -0.462  -0.439  -0.410  -0.400  -0.397
  4 Ag    4 Bu    5 Ag    6 Ag    5 Bu    6 Bu    7 Bu    7 Ag                 
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.281  -0.263
  8 Bu    9 Bu    8 Ag    1 Au   10 Bu    9 Ag   10 Ag    1 Bg                 
 -0.216  -0.197  -0.160
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.050   0.091   0.116   0.181   0.280   0.319   0.330   0.365
  3 Au    4 Au    4 Bg    5 Au    5 Bg    0 xxx   0 xxx  11 Bu                 
  0.370   0.413   0.416   0.422   0.446   0.469   0.496   0.539
 11 Ag    0 xxx   0 xxx   0 xxx  12 Ag   12 Bu   13 Ag   14 Ag                 
  0.571   0.587   0.610   0.627   0.646   0.693   0.743   0.806
 13 Bu   15 Ag   14 Bu   15 Bu   16 Ag   17 Ag   16 Bu   18 Ag                 
  0.816
 17 Bu                                                                         

 Beta MOs, Restricted
 -- Occupied --                  
-10.018 -10.018 -10.008 -10.008 -10.007 -10.006 -10.006 -10.005
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.992  -9.992  -0.818  -0.755  -0.721  -0.704  -0.670  -0.585
  0 xxx   0 xxx   1 Ag    1 Bu    2 Ag    2 Bu    3 Bu    3 Ag                 
 -0.561  -0.532  -0.512  -0.462  -0.439  -0.410  -0.400  -0.397
  4 Ag    4 Bu    5 Ag    6 Ag    5 Bu    6 Bu    7 Bu    7 Ag                 
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.281  -0.263
  8 Bu    9 Bu    8 Ag    1 Au   10 Bu    9 Ag   10 Ag    1 Bg                 
 -0.216  -0.197  -0.160
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.050   0.091   0.116   0.181   0.280   0.319   0.330   0.365
  3 Au    4 Au    4 Bg    5 Au    5 Bg    0 xxx   0 xxx  11 Bu                 
  0.370   0.413   0.416   0.422   0.446   0.469   0.496   0.539
 11 Ag    0 xxx   0 xxx   0 xxx  12 Ag   12 Bu   13 Ag   14 Ag                 
  0.571   0.587   0.610   0.627   0.646   0.693   0.743   0.806
 13 Bu   15 Ag   14 Bu   15 Bu   16 Ag   17 Ag   16 Bu   18 Ag                 
  0.816
 17 Bu                                                                         
 --------------------------------------------------------------

          Ground-State Mulliken Net Atomic Charges

     Atom                 Charge (a.u.)
  ----------------------------------------
      1 C                    -0.003746
      2 C                    -0.077192
      3 C                    -0.075698
      4 C                    -0.004465
      5 C                    -0.081294
      6 C                    -0.078729
      7 H                     0.084013
      8 H                     0.083553
      9 H                     0.073510
     10 H                     0.075891
     11 C                    -0.076542
     12 C                    -0.155166
     13 H                     0.074348
     14 H                     0.078291
     15 H                     0.080759
     16 C                    -0.073996
     17 C                    -0.157594
     18 H                     0.083274
     19 H                     0.078437
     20 H                     0.072347
  ----------------------------------------
  Sum of atomic charges =    -0.000000

 -----------------------------------------------------------------
                    Cartesian Multipole Moments
 -----------------------------------------------------------------
    Charge (ESU x 10^10)
                 0.0000
    Dipole Moment (Debye)
         X      -0.0392      Y       0.3274      Z      -0.0540
       Tot       0.3342
    Quadrupole Moments (Debye-Ang)
        XX     -50.9643     XY      -0.1107     YY     -50.1433
        XZ       0.0001     YZ      -0.0002     ZZ     -58.5742
    Octopole Moments (Debye-Ang^2)
       XXX      -1.0499    XXY       1.6586    XYY       0.0709
       YYY       1.3325    XXZ      -0.3340    XYZ       0.0033
       YYZ      -0.0596    XZZ      -0.0194    YZZ       0.0918
       ZZZ      -0.0304
    Hexadecapole Moments (Debye-Ang^3)
      XXXX   -1811.1565   XXXY       0.4956   XXYY    -358.4251
      XYYY       3.4689   YYYY    -329.5804   XXXZ       0.0019
      XXYZ      -0.0010   XYYZ      -0.0000   YYYZ      -0.0006
      XXZZ    -356.7119   XYZZ      -0.0670   YYZZ     -72.1347
      XZZZ       0.0001   YZZZ      -0.0002   ZZZZ     -47.5456
 -----------------------------------------------------------------
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0505549   0.0060976  -0.0011910   0.0505501  -0.0063495   0.0015348
    2  -0.0082857  -0.0192201  -0.0196075   0.0089365   0.0190535   0.0197864
    3   0.0000501  -0.0001675  -0.0001522   0.0000512  -0.0001831  -0.0001619
            7           8           9          10          11          12
    1  -0.0002630  -0.0033903   0.0003185   0.0033317  -0.0394419   0.0232422
    2   0.0010874   0.0012914  -0.0013229  -0.0015472   0.0045833  -0.0130251
    3   0.0001539   0.0001531   0.0001438   0.0001457  -0.0001590  -0.0003735
           13          14          15          16          17          18
    1   0.0029660  -0.0014392   0.0002778   0.0393204  -0.0234110  -0.0030135
    2   0.0002645   0.0019343   0.0028570  -0.0045794   0.0132820  -0.0004062
    3   0.0001539   0.0001746   0.0001864  -0.0001432  -0.0003910   0.0001621
           19          20
    1   0.0016104  -0.0001953
    2  -0.0020817  -0.0030004
    3   0.0001772   0.0001794
 Max gradient component =       5.055E-02
 RMS gradient           =       1.385E-02
 Gradient time:  CPU 0.91 s  wall 0.92 s
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (0,1,0)       -1.88973E-03
     (0,0,1)       -1.88973E-03
 Guess MOs from SCF MO coefficient file

 -----------------------------------------------------------------------
  General SCF calculation program by
  Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
  David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
  Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky
 -----------------------------------------------------------------------
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 A restricted SCF calculation will be
 performed using DIIS
 SCF converges when DIIS error is below 1.0e-08
 ---------------------------------------
  Cycle       Energy         DIIS error
 ---------------------------------------
    1    -382.3004235680      2.69e-04  
    2    -382.3004999612      6.39e-05  
    3    -382.3005038846      1.50e-06  
    4    -382.3005038874      2.39e-07  
    5    -382.3005038874      2.44e-07  
    6    -382.3005038874      6.28e-08  
    7    -382.3005038874      8.06e-09  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 2.61s  wall 2.00s 
 SCF   energy in the final basis set =     -382.3005038874
 Total energy in the final basis set =     -382.3005038874

 --------------------------------------------------------------
             Orbital Energies (a.u.) and Symmetries
 --------------------------------------------------------------
 Warning : Irrep of orbital(   1) could not be determined
 Warning : Irrep of orbital(   2) could not be determined
 Warning : Irrep of orbital(   3) could not be determined
 Warning : Irrep of orbital(   4) could not be determined
 Warning : Irrep of orbital(   5) could not be determined
 Warning : Irrep of orbital(   6) could not be determined
 Warning : Irrep of orbital(   7) could not be determined
 Warning : Irrep of orbital(   8) could not be determined
 Warning : Irrep of orbital(   9) could not be determined
 Warning : Irrep of orbital(  10) could not be determined
 Warning : Irrep of orbital(  41) could not be determined
 Warning : Irrep of orbital(  42) could not be determined
 Warning : Irrep of orbital(  45) could not be determined
 Warning : Irrep of orbital(  46) could not be determined
 Warning : Irrep of orbital(  47) could not be determined

 Alpha MOs, Restricted
 -- Occupied --                  
-10.018 -10.018 -10.008 -10.008 -10.007 -10.006 -10.006 -10.005
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.992  -9.992  -0.818  -0.755  -0.721  -0.704  -0.670  -0.585
  0 xxx   0 xxx   1 Ag    1 Bu    2 Ag    2 Bu    3 Bu    3 Ag                 
 -0.561  -0.532  -0.512  -0.462  -0.439  -0.410  -0.400  -0.397
  4 Ag    4 Bu    5 Ag    6 Ag    5 Bu    6 Bu    7 Bu    7 Ag                 
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.281  -0.263
  8 Bu    9 Bu    8 Ag    1 Au   10 Bu    9 Ag   10 Ag    1 Bg                 
 -0.216  -0.197  -0.160
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.050   0.091   0.116   0.181   0.280   0.319   0.330   0.365
  3 Au    4 Au    4 Bg    5 Au    5 Bg    0 xxx   0 xxx  11 Bu                 
  0.370   0.413   0.416   0.422   0.446   0.469   0.496   0.539
 11 Ag    0 xxx   0 xxx   0 xxx  12 Ag   12 Bu   13 Ag   14 Ag                 
  0.571   0.587   0.610   0.627   0.646   0.693   0.743   0.806
 13 Bu   15 Ag   14 Bu   15 Bu   16 Ag   17 Ag   16 Bu   18 Ag                 
  0.816
 17 Bu                                                                         

 Beta MOs, Restricted
 -- Occupied --                  
-10.018 -10.018 -10.008 -10.008 -10.007 -10.006 -10.006 -10.005
  0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx   0 xxx                
 -9.992  -9.992  -0.818  -0.755  -0.721  -0.704  -0.670  -0.585
  0 xxx   0 xxx   1 Ag    1 Bu    2 Ag    2 Bu    3 Bu    3 Ag                 
 -0.561  -0.532  -0.512  -0.462  -0.439  -0.410  -0.400  -0.397
  4 Ag    4 Bu    5 Ag    6 Ag    5 Bu    6 Bu    7 Bu    7 Ag                 
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.281  -0.263
  8 Bu    9 Bu    8 Ag    1 Au   10 Bu    9 Ag   10 Ag    1 Bg                 
 -0.216  -0.197  -0.160
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.050   0.091   0.116   0.181   0.280   0.319   0.330   0.365
  3 Au    4 Au    4 Bg    5 Au    5 Bg    0 xxx   0 xxx  11 Bu                 
  0.370   0.413   0.416   0.422   0.446   0.469   0.496   0.539
 11 Ag    0 xxx   0 xxx   0 xxx  12 Ag   12 Bu   13 Ag   14 Ag                 
  0.571   0.587   0.610   0.627   0.646   0.693   0.743   0.806
 13 Bu   15 Ag   14 Bu   15 Bu   16 Ag   17 Ag   16 Bu   18 Ag                 
  0.816
 17 Bu                                                                         
 --------------------------------------------------------------

          Ground-State Mulliken Net Atomic Charges

     Atom                 Charge (a.u.)
  ----------------------------------------
      1 C                    -0.003746
      2 C                    -0.077192
      3 C                    -0.075698
      4 C                    -0.004465
      5 C                    -0.081294
      6 C                    -0.078728
      7 H                     0.084013
      8 H                     0.083554
      9 H                     0.073510
     10 H                     0.075891
     11 C                    -0.076542
     12 C                    -0.155166
     13 H                     0.074348
     14 H                     0.078291
     15 H                     0.080759
     16 C                    -0.073996
     17 C                    -0.157595
     18 H                     0.083274
     19 H                     0.078437
     20 H                     0.072347
  ----------------------------------------
  Sum of atomic charges =    -0.000000

 -----------------------------------------------------------------
                    Cartesian Multipole Moments
 -----------------------------------------------------------------
    Charge (ESU x 10^10)
                 0.0000
    Dipole Moment (Debye)
         X      -0.0392      Y       0.3274      Z       0.0540
       Tot       0.3342
    Quadrupole Moments (Debye-Ang)
        XX     -50.9643     XY      -0.1107     YY     -50.1433
        XZ      -0.0001     YZ       0.0002     ZZ     -58.5742
    Octopole Moments (Debye-Ang^2)
       XXX      -1.0499    XXY       1.6586    XYY       0.0709
       YYY       1.3325    XXZ       0.3340    XYZ      -0.0033
       YYZ       0.0596    XZZ      -0.0194    YZZ       0.0918
       ZZZ       0.0304
    Hexadecapole Moments (Debye-Ang^3)
      XXXX   -1811.1565   XXXY       0.4956   XXYY    -358.4251
      XYYY       3.4689   YYYY    -329.5804   XXXZ      -0.0019
      XXYZ       0.0010   XYYZ       0.0000   YYYZ       0.0006
      XXZZ    -356.7119   XYZZ      -0.0670   YYZZ     -72.1347
      XZZZ      -0.0001   YZZZ       0.0002   ZZZZ     -47.5456
 -----------------------------------------------------------------
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0505549   0.0060976  -0.0011910   0.0505501  -0.0063495   0.0015348
    2  -0.0082857  -0.0192201  -0.0196075   0.0089365   0.0190535   0.0197864
    3  -0.0000501   0.0001675   0.0001522  -0.0000512   0.0001831   0.0001619
            7           8           9          10          11          12
    1  -0.0002630  -0.0033903   0.0003185   0.0033317  -0.0394419   0.0232422
    2   0.0010874   0.0012914  -0.0013229  -0.0015472   0.0045833  -0.0130251
    3  -0.0001539  -0.0001531  -0.0001438  -0.0001457   0.0001590   0.0003735
           13          14          15          16          17          18
    1   0.0029660  -0.0014392   0.0002778   0.0393204  -0.0234110  -0.0030135
    2   0.0002645   0.0019343   0.0028570  -0.0045795   0.0132820  -0.0004062
    3  -0.0001539  -0.0001746  -0.0001864   0.0001432   0.0003910  -0.0001621
           19          20
    1   0.0016104  -0.0001953
    2  -0.0020817  -0.0030004
    3  -0.0001772  -0.0001794
 Max gradient component =       5.055E-02
 RMS gradient           =       1.385E-02
 Gradient time:  CPU 0.91 s  wall 0.92 s
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (0,0,1)        3.77945E-03
 Guess MOs from SCF MO coefficient file

 -----------------------------------------------------------------------
  General SCF calculation program by
  Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
  David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
  Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky
 -----------------------------------------------------------------------
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 A restricted SCF calculation will be
 performed using DIIS
 SCF converges when DIIS error is below 1.0e-08
 ---------------------------------------
  Cycle       Energy         DIIS error
 ---------------------------------------
    1    -382.3001399815      5.41e-04  
    2    -382.3002878667      4.71e-04  
    3    -382.3004017086      2.60e-04  
    4    -382.3004419226      2.84e-05  
    5    -382.3004423599      9.07e-06  
    6    -382.3004424111      1.25e-06  
    7    -382.3004424118      7.94e-07  
    8    -382.3004424122      6.94e-08  
    9    -382.3004424122      2.33e-08  
   10    -382.3004424122      3.34e-09  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 3.74s  wall 4.00s 
 SCF   energy in the final basis set =     -382.3004424122
 Total energy in the final basis set =     -382.3004424122

 --------------------------------------------------------------
             Orbital Energies (a.u.) and Symmetries
 --------------------------------------------------------------

 Alpha MOs, Restricted
 -- Occupied --                  
-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005
  1 Bu    1 Ag    2 Bu    2 Ag    3 Bu    3 Ag    4 Bu    4 Ag                 
 -9.992  -9.992  -0.818  -0.755  -0.721  -0.704  -0.670  -0.585
  5 Ag    5 Bu    6 Ag    6 Bu    7 Ag    7 Bu    8 Bu    8 Ag                 
 -0.561  -0.532  -0.512  -0.462  -0.439  -0.410  -0.400  -0.397
  9 Ag    9 Bu   10 Ag   11 Ag   10 Bu   11 Bu   12 Bu   12 Ag                 
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.281  -0.263
 13 Bu   14 Bu   13 Ag    1 Au   15 Bu   14 Ag   15 Ag    1 Bg                 
 -0.216  -0.198  -0.160
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.050   0.091   0.116   0.181   0.280   0.319   0.330   0.365
  3 Au    4 Au    4 Bg    5 Au    5 Bg   16 Ag   16 Bu   17 Bu                 
  0.370   0.413   0.416   0.422   0.446   0.469   0.496   0.539
 17 Ag   18 Bu   18 Ag   19 Bu   19 Ag   20 Bu   20 Ag   21 Ag                 
  0.571   0.587   0.610   0.627   0.646   0.693   0.743   0.806
 21 Bu   22 Ag   22 Bu   23 Bu   23 Ag   24 Ag   24 Bu   25 Ag                 
  0.816
 25 Bu                                                                         

 Beta MOs, Restricted
 -- Occupied --                  
-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005
  1 Bu    1 Ag    2 Bu    2 Ag    3 Bu    3 Ag    4 Bu    4 Ag                 
 -9.992  -9.992  -0.818  -0.755  -0.721  -0.704  -0.670  -0.585
  5 Ag    5 Bu    6 Ag    6 Bu    7 Ag    7 Bu    8 Bu    8 Ag                 
 -0.561  -0.532  -0.512  -0.462  -0.439  -0.410  -0.400  -0.397
  9 Ag    9 Bu   10 Ag   11 Ag   10 Bu   11 Bu   12 Bu   12 Ag                 
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.281  -0.263
 13 Bu   14 Bu   13 Ag    1 Au   15 Bu   14 Ag   15 Ag    1 Bg                 
 -0.216  -0.198  -0.160
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.050   0.091   0.116   0.181   0.280   0.319   0.330   0.365
  3 Au    4 Au    4 Bg    5 Au    5 Bg   16 Ag   16 Bu   17 Bu                 
  0.370   0.413   0.416   0.422   0.446   0.469   0.496   0.539
 17 Ag   18 Bu   18 Ag   19 Bu   19 Ag   20 Bu   20 Ag   21 Ag                 
  0.571   0.587   0.610   0.627   0.646   0.693   0.743   0.806
 21 Bu   22 Ag   22 Bu   23 Bu   23 Ag   24 Ag   24 Bu   25 Ag                 
  0.816
 25 Bu                                                                         
 --------------------------------------------------------------

          Ground-State Mulliken Net Atomic Charges

     Atom                 Charge (a.u.)
  ----------------------------------------
      1 C                    -0.004105
      2 C                    -0.079245
      3 C                    -0.077214
      4 C                    -0.004105
      5 C                    -0.079245
      6 C                    -0.077214
      7 H                     0.078762
      8 H                     0.079723
      9 H                     0.078762
     10 H                     0.079723
     11 C                    -0.075270
     12 C                    -0.156381
     13 H                     0.078812
     14 H                     0.078364
     15 H                     0.076554
     16 C                    -0.075270
     17 C                    -0.156381
     18 H                     0.078812
     19 H                     0.078364
     20 H                     0.076554
  ----------------------------------------
  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      -0.1080
       Tot       0.1080
    Quadrupole Moments (Debye-Ang)
        XX     -50.9640     XY      -0.1108     YY     -50.1430
        XZ      -0.0000     YZ       0.0000     ZZ     -58.5743
    Octopole Moments (Debye-Ang^2)
       XXX       0.0000    XXY      -0.0000    XYY      -0.0000
       YYY      -0.0000    XXZ      -0.6680    XYZ       0.0065
       YYZ      -0.1191    XZZ       0.0000    YZZ      -0.0000
       ZZZ      -0.0609
    Hexadecapole Moments (Debye-Ang^3)
      XXXX   -1811.1522   XXXY       0.4938   XXYY    -358.4230
      XYYY       3.4692   YYYY    -329.5781   XXXZ      -0.0000
      XXYZ       0.0000   XYYZ       0.0000   YYYZ       0.0000
      XXZZ    -356.7122   XYZZ      -0.0671   YYZZ     -72.1348
      XZZZ      -0.0000   YZZZ       0.0000   ZZZZ     -47.5457
 -----------------------------------------------------------------
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0505527   0.0062264  -0.0013668   0.0505527  -0.0062264   0.0013668
    2  -0.0086113  -0.0191373  -0.0196996   0.0086113   0.0191373   0.0196996
    3   0.0001013  -0.0003506  -0.0003141   0.0001013  -0.0003506  -0.0003141
            7           8           9          10          11          12
    1  -0.0002893  -0.0033624   0.0002893   0.0033624  -0.0393809   0.0233271
    2   0.0012171   0.0014262  -0.0012171  -0.0014262   0.0045860  -0.0131574
    3   0.0002978   0.0002988   0.0002978   0.0002988  -0.0003022  -0.0007645
           13          14          15          16          17          18
    1   0.0029885  -0.0015241   0.0002357   0.0393809  -0.0233271  -0.0029885
    2   0.0003266   0.0020093   0.0029368  -0.0045860   0.0131574  -0.0003266
    3   0.0003160   0.0003519   0.0003658  -0.0003022  -0.0007645   0.0003160
           19          20
    1   0.0015241  -0.0002357
    2  -0.0020093  -0.0029368
    3   0.0003519   0.0003658
 Max gradient component =       5.055E-02
 RMS gradient           =       1.385E-02
 Gradient time:  CPU 0.91 s  wall 0.91 s
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (0,0,1)       -3.77945E-03
 Guess MOs from SCF MO coefficient file

 -----------------------------------------------------------------------
  General SCF calculation program by
  Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
  David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
  Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky
 -----------------------------------------------------------------------
 Exchange:     0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
 Correlation:  0.1900 VWN1RPA + 0.8100 LYP
 Using SG-1 standard quadrature grid
 A restricted SCF calculation will be
 performed using DIIS
 SCF converges when DIIS error is below 1.0e-08
 ---------------------------------------
  Cycle       Energy         DIIS error
 ---------------------------------------
    1    -382.3001211435      5.39e-04  
    2    -382.3004267088      1.28e-04  
    3    -382.3004424010      3.02e-06  
    4    -382.3004424118      7.03e-07  
    5    -382.3004424117      9.29e-07  
    6    -382.3004424122      8.43e-08  
    7    -382.3004424122      2.88e-08  
    8    -382.3004424122      5.97e-09  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 2.99s  wall 3.00s 
 SCF   energy in the final basis set =     -382.3004424122
 Total energy in the final basis set =     -382.3004424122

 --------------------------------------------------------------
             Orbital Energies (a.u.) and Symmetries
 --------------------------------------------------------------

 Alpha MOs, Restricted
 -- Occupied --                  
-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005
  1 Bu    1 Ag    2 Bu    2 Ag    3 Bu    3 Ag    4 Bu    4 Ag                 
 -9.992  -9.992  -0.818  -0.755  -0.721  -0.704  -0.670  -0.585
  5 Ag    5 Bu    6 Ag    6 Bu    7 Ag    7 Bu    8 Bu    8 Ag                 
 -0.561  -0.532  -0.512  -0.462  -0.439  -0.410  -0.400  -0.397
  9 Ag    9 Bu   10 Ag   11 Ag   10 Bu   11 Bu   12 Bu   12 Ag                 
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.281  -0.263
 13 Bu   14 Bu   13 Ag    1 Au   15 Bu   14 Ag   15 Ag    1 Bg                 
 -0.216  -0.198  -0.160
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.050   0.091   0.116   0.181   0.280   0.319   0.330   0.365
  3 Au    4 Au    4 Bg    5 Au    5 Bg   16 Ag   16 Bu   17 Bu                 
  0.370   0.413   0.416   0.422   0.446   0.469   0.496   0.539
 17 Ag   18 Bu   18 Ag   19 Bu   19 Ag   20 Bu   20 Ag   21 Ag                 
  0.571   0.587   0.610   0.627   0.646   0.693   0.743   0.806
 21 Bu   22 Ag   22 Bu   23 Bu   23 Ag   24 Ag   24 Bu   25 Ag                 
  0.816
 25 Bu                                                                         

 Beta MOs, Restricted
 -- Occupied --                  
-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005
  1 Bu    1 Ag    2 Bu    2 Ag    3 Bu    3 Ag    4 Bu    4 Ag                 
 -9.992  -9.992  -0.818  -0.755  -0.721  -0.704  -0.670  -0.585
  5 Ag    5 Bu    6 Ag    6 Bu    7 Ag    7 Bu    8 Bu    8 Ag                 
 -0.561  -0.532  -0.512  -0.462  -0.439  -0.410  -0.400  -0.397
  9 Ag    9 Bu   10 Ag   11 Ag   10 Bu   11 Bu   12 Bu   12 Ag                 
 -0.376  -0.358  -0.349  -0.330  -0.305  -0.295  -0.281  -0.263
 13 Bu   14 Bu   13 Ag    1 Au   15 Bu   14 Ag   15 Ag    1 Bg                 
 -0.216  -0.198  -0.160
  2 Au    2 Bg    3 Bg                                                         
 -- Virtual --                   
  0.050   0.091   0.116   0.181   0.280   0.319   0.330   0.365
  3 Au    4 Au    4 Bg    5 Au    5 Bg   16 Ag   16 Bu   17 Bu                 
  0.370   0.413   0.416   0.422   0.446   0.469   0.496   0.539
 17 Ag   18 Bu   18 Ag   19 Bu   19 Ag   20 Bu   20 Ag   21 Ag                 
  0.571   0.587   0.610   0.627   0.646   0.693   0.743   0.806
 21 Bu   22 Ag   22 Bu   23 Bu   23 Ag   24 Ag   24 Bu   25 Ag                 
  0.816
 25 Bu                                                                         
 --------------------------------------------------------------

          Ground-State Mulliken Net Atomic Charges

     Atom                 Charge (a.u.)
  ----------------------------------------
      1 C                    -0.004105
      2 C                    -0.079245
      3 C                    -0.077214
      4 C                    -0.004105
      5 C                    -0.079245
      6 C                    -0.077214
      7 H                     0.078762
      8 H                     0.079723
      9 H                     0.078762
     10 H                     0.079723
     11 C                    -0.075270
     12 C                    -0.156381
     13 H                     0.078812
     14 H                     0.078364
     15 H                     0.076554
     16 C                    -0.075270
     17 C                    -0.156381
     18 H                     0.078812
     19 H                     0.078364
     20 H                     0.076554
  ----------------------------------------
  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       0.1080
       Tot       0.1080
    Quadrupole Moments (Debye-Ang)
        XX     -50.9640     XY      -0.1108     YY     -50.1430
        XZ      -0.0000     YZ      -0.0000     ZZ     -58.5743
    Octopole Moments (Debye-Ang^2)
       XXX       0.0000    XXY      -0.0000    XYY       0.0000
       YYY       0.0000    XXZ       0.6680    XYZ      -0.0065
       YYZ       0.1191    XZZ      -0.0000    YZZ      -0.0000
       ZZZ       0.0609
    Hexadecapole Moments (Debye-Ang^3)
      XXXX   -1811.1522   XXXY       0.4938   XXYY    -358.4230
      XYYY       3.4692   YYYY    -329.5781   XXXZ      -0.0000
      XXYZ      -0.0000   XYYZ       0.0000   YYYZ       0.0000
      XXZZ    -356.7122   XYZZ      -0.0671   YYZZ     -72.1348
      XZZZ      -0.0000   YZZZ      -0.0000   ZZZZ     -47.5457
 -----------------------------------------------------------------
 Calculating analytic gradient of the SCF energy
 Gradient of SCF Energy
            1           2           3           4           5           6
    1  -0.0505527   0.0062264  -0.0013668   0.0505527  -0.0062264   0.0013668
    2  -0.0086113  -0.0191373  -0.0196996   0.0086113   0.0191373   0.0196996
    3  -0.0001013   0.0003506   0.0003141  -0.0001013   0.0003506   0.0003141
            7           8           9          10          11          12
    1  -0.0002893  -0.0033624   0.0002893   0.0033624  -0.0393809   0.0233271
    2   0.0012171   0.0014262  -0.0012171  -0.0014262   0.0045860  -0.0131574
    3  -0.0002978  -0.0002988  -0.0002978  -0.0002988   0.0003022   0.0007645
           13          14          15          16          17          18
    1   0.0029885  -0.0015241   0.0002357   0.0393809  -0.0233271  -0.0029885
    2   0.0003266   0.0020093   0.0029368  -0.0045860   0.0131574  -0.0003266
    3  -0.0003160  -0.0003519  -0.0003658   0.0003022   0.0007645  -0.0003160
           19          20
    1   0.0015241  -0.0002357
    2  -0.0020093  -0.0029368
    3  -0.0003519  -0.0003658
 Max gradient component =       5.055E-02
 RMS gradient           =       1.385E-02
 Gradient time:  CPU 0.91 s  wall 0.92 s
FINAL TENSOR RESULT:
Order 3, Length 3
    Atom      X          Y          Z
     1 Order 2, Length 3
    Atom      X          Y          Z
     1 Order 1, Length 60
    Atom      X          Y          Z
     1    1.814274281134906e-02   1.401464839876997e-01   4.770634166401179e-05
     2   -2.053205275754675e-01  -3.569944857546167e-01  -3.232292614885500e-05
     3    3.031335940924740e-01  -2.591376782534752e-01   9.440891828349633e-06
     4   -1.848656626641711e-02  -1.400209739292942e-01   5.329820277059389e-06
     5    2.050722778620677e-01   3.578410375316411e-01   5.284194502337604e-06
     6   -3.031672127636617e-01   2.589879187162479e-01  -3.157582376230921e-05
     7   -3.122604092033412e-02  -1.503956337093099e-01   2.068695323322866e-06
     8    5.261913843117765e-02  -1.117339654895298e-01  -3.653397326512051e-06
     9    3.107545113552595e-02   1.497433654851572e-01  -4.619178143575846e-06
    10   -5.233179233402713e-02   1.114598299224288e-01   2.185921389257756e-06
    11   -1.236388787405561e-01   5.724058475487153e-01   3.381416120307006e-05
    12    4.193520093000909e-01  -5.167515217824715e-01  -9.032363547970382e-05
    13    1.229547257065301e-01   1.232993358820605e-01  -5.757727190711571e-06
    14    1.355675093707611e-01   1.502637236245700e-01   2.296209631006302e-05
    15   -1.131525708767898e-01  -1.164610780549886e-01   3.937915065049860e-05
    16    1.236015036694133e-01  -5.713448812956448e-01   3.313789951553650e-05
    17   -4.192319627689760e-01   5.167372202686371e-01  -8.115177013510796e-05
    18   -1.229964674778267e-01  -1.235673266192865e-01  -6.557240869972206e-06
    19   -1.349662397288508e-01  -1.501794939249378e-01   2.029752819842384e-05
    20    1.129992542222469e-01   1.157024312725645e-01   3.435500377152161e-05

Order 1, Length 60
    Atom      X          Y          Z
     1    2.986315452504373e-01  -1.572454204137064e-01  -2.662577703289545e-10
     2    6.542981271311525e-01  -8.656190925592605e-02   6.193112355013559e-11
     3   -1.379707664547405e+00  -5.252087654814551e-01   4.546410594878660e-11
     4   -2.986278389253223e-01   1.566300650076733e-01  -9.223639318263207e-11
     5   -6.546365929047748e-01   8.665324928847012e-02  -1.259423945807897e-10
     6    1.379833292229685e+00   5.256731774619706e-01   1.749302766680209e-10
     7   -2.091561354123160e+00  -1.638821136847718e+00  -6.236626918518289e-11
     8   -1.797109062689473e+00   2.371946167154781e+00  -2.910099956164429e-11
     9    2.091589959613693e+00   1.638945995929320e+00   1.485242098121847e-11
    10    1.797202312389578e+00  -2.372026831843789e+00   3.838778026324957e-11
    11    2.377799894580716e+00  -1.941946597669961e+00  -2.972676239775996e-11
    12   -1.626443934785980e+00   2.247659155657872e+00  -9.846819453922373e-11
    13    2.578730940569451e+00   2.035526133413462e+00   4.895450933551075e-11
    14   -2.516370328986609e-01   2.840858928471637e+00   1.375429046379577e-10
    15   -2.171870297570759e+00   1.569548685772577e+00   3.153191973108756e-12
    16   -2.377834358541416e+00   1.941725488574522e+00   2.436403976623715e-10
    17    1.626595119724129e+00  -2.247542919622776e+00  -2.066417142377661e-12
    18   -2.578661337093122e+00  -2.035298018458163e+00  -4.022865090215141e-11
    19    2.515982007707760e-01  -2.840860313117255e+00  -2.078953657333094e-11
    20    2.171810088469218e+00  -1.569655179474370e+00  -1.673322618303979e-12

Order 1, Length 60
    Atom      X          Y          Z
     1    5.711073228850932e-05  -1.354251318888689e-04  -4.413103061490942e+00
     2    7.442581730618243e-04  -3.208891744351607e-04   3.007742963737480e-01
     3    2.946054887282085e-04   1.558796053577622e-04   2.780237341682311e-01
     4   -6.138163523115615e-04  -4.594030072551954e-04   4.413101019812547e+00
     5    4.171127654334424e-04  -1.609158805871268e-04  -3.007761022144789e-01
     6    1.364914198728548e-04   4.865425634399056e-04  -2.780210003912955e-01
     7   -1.375986556473260e-04  -1.112535236624360e-04  -5.778527249388905e-01
     8   -3.040942368819349e-04   2.531530903834998e-04   9.175093920746454e-01
     9   -8.361307662448950e-06   1.539934195306275e-04   5.778536780095936e-01
    10   -2.498996767808174e-04   1.958250771154915e-04  -9.175090542897043e-01
    11    5.343461024488928e-04  -7.165101192570473e-04  -4.061353906557146e+00
    12    3.317354912730258e-04  -3.984054237212033e-04   6.561546612650604e+00
    13    4.779865117063681e-05   4.447211643891583e-04   1.168587502775388e+00
    14   -6.733811112342442e-04  -5.923685258884490e-05   1.488291774921037e+00
    15    1.222059408880098e-04   7.759956298135372e-04  -4.814461035937602e-01
    16   -5.312467087033989e-04  -9.142290573980376e-05   4.061328761679058e+00
    17   -2.640163388061095e-04   2.217727076624951e-04  -6.561517345258762e+00
    18    1.214062342814930e-05  -2.770040821357811e-04  -1.168583424234333e+00
    19    3.847494747073589e-05  -2.049895087908173e-05  -1.488295891633485e+00
    20    4.619232444981137e-05   6.314209455686260e-05   4.814418421418781e-01



Order 2, Length 3
    Atom      X          Y          Z
     1 Order 1, Length 60
    Atom      X          Y          Z
     1    2.986315452504336e-01  -1.572454204137105e-01  -2.662577703289545e-10
     2    6.542981271311489e-01  -8.656190925592788e-02   6.193112355013559e-11
     3   -1.379707664547405e+00  -5.252087654814551e-01   4.546410594878660e-11
     4   -2.986278389253242e-01   1.566300650076706e-01  -9.223639318263207e-11
     5   -6.546365929047712e-01   8.665324928847012e-02  -1.259423945807897e-10
     6    1.379833292229685e+00   5.256731774619724e-01   1.749302766680209e-10
     7   -2.091561354123159e+00  -1.638821136847720e+00  -6.236626918518289e-11
     8   -1.797109062689473e+00   2.371946167154782e+00  -2.910099956164429e-11
     9    2.091589959613693e+00   1.638945995929318e+00   1.485242098121847e-11
    10    1.797202312389578e+00  -2.372026831843789e+00   3.838778026324958e-11
    11    2.377799894580712e+00  -1.941946597669952e+00  -2.972676239775997e-11
    12   -1.626443934785978e+00   2.247659155657874e+00  -9.846819453922373e-11
    13    2.578730940569451e+00   2.035526133413462e+00   4.895450933551075e-11
    14   -2.516370328986609e-01   2.840858928471636e+00   1.375429046379577e-10
    15   -2.171870297570759e+00   1.569548685772577e+00   3.153191973108758e-12
    16   -2.377834358541421e+00   1.941725488574515e+00   2.436403976623715e-10
    17    1.626595119724126e+00  -2.247542919622778e+00  -2.066417142377659e-12
    18   -2.578661337093122e+00  -2.035298018458164e+00  -4.022865090215141e-11
    19    2.515982007707760e-01  -2.840860313117255e+00  -2.078953657333094e-11
    20    2.171810088469218e+00  -1.569655179474368e+00  -1.673322618303980e-12

Order 1, Length 60
    Atom      X          Y          Z
     1    1.468897944020795e-01   5.638674510731215e-01  -2.638361161788296e-06
     2   -2.205905585999247e+00  -8.123831542848179e-01   3.197017366368591e-06
     3    3.091137314437375e+00   7.345026677093219e-01   3.095464966204847e-06
     4   -1.458247312111895e-01  -5.631246152685564e-01  -3.130627069513143e-06
     5    2.205745858077847e+00   8.121369821371035e-01   3.719651806922483e-06
     6   -3.091963115641370e+00  -7.342379729092134e-01   3.358946283688931e-06
     7   -9.046473103968921e-01  -7.144676212146223e+00  -1.791488047848096e-06
     8    9.287946642571508e-01  -4.216542290234949e+00  -1.794319050651913e-06
     9    9.046928680251853e-01   7.144664509802368e+00  -1.895103960366827e-06
    10   -9.282141716939342e-01   4.215926235561138e+00  -1.927975040697099e-06
    11   -5.177045751720846e-01  -8.843105929195479e-01  -2.505823688052820e-06
    12    9.748577455471996e-01   6.408179705793688e-01   9.398069923426169e-06
    13    1.048404798809490e+00   5.283231230873760e+00  -1.263308525611072e-06
    14    3.519364516041026e-02  -2.785659293585693e-01  -2.167946097911437e-06
    15    1.502273172708159e-01  -4.892056056874496e+00  -3.345128501072685e-06
    16    5.172821803640415e-01   8.845070889197565e-01  -3.700988143315974e-06
    17   -9.753901645715304e-01  -6.405173991691521e-01   1.054942208942047e-05
    18   -1.048466209697477e+00  -5.283666792775089e+00  -1.309814683053722e-06
    19   -3.490007721519759e-02   2.785642305792281e-01  -2.541746753608856e-06
    20   -1.502102936463561e-01   4.891862817892318e+00  -3.305941712544199e-06

Order 1, Length 60
    Atom      X          Y          Z
     1    1.151078368031344e-04   6.621236323198355e-04   1.481619690781124e-01
     2   -2.986439357069157e-04  -2.949331439178973e-04  -2.189986017970514e+00
     3   -1.706930845551019e-04  -2.072046924815824e-04  -1.366929064543430e+00
     4    1.151086179245881e-04   6.621181121277213e-04  -1.481619584308726e-01
     5   -2.986328127414390e-04  -2.949433616471620e-04   2.189986015411523e+00
     6   -1.707003317882910e-04  -2.072210411398691e-04   1.366929062323386e+00
     7    8.926098986877057e-05   1.018582317357723e-04  -1.417503148868413e+00
     8    1.962072281566506e-04  -2.124995621458406e-04  -1.047061384956192e+00
     9    8.926688131217276e-05   1.018743069043957e-04   1.417503148167035e+00
    10    1.962036800776096e-04  -2.124995699181933e-04   1.047061383863400e+00
    11    2.890389816495591e-04  -3.378086241082711e-04   2.219311581827568e+00
    12    7.612502194244700e-05  -1.198269524336865e-04  -2.445774890054182e+00
    13   -2.374856234394184e-05   1.104138433598340e-04   1.157222397834778e+00
    14   -3.319141883502697e-04  -4.557998983777763e-05   3.587020538567293e-01
    15    5.928796843840280e-05   3.434786759278829e-04  -9.848676342152995e-01
    16    2.890004579830381e-04  -3.377619258697207e-04  -2.219311583914356e+00
    17    7.612596045404439e-05  -1.198319500565197e-04   2.445774893351141e+00
    18   -2.374978843259184e-05   1.103931844461624e-04  -1.157222395702044e+00
    19   -3.318842550766514e-04  -4.557582628555136e-05  -3.587020590180501e-01
    20    5.928339197993546e-05   3.434514998964109e-04   9.848676319488275e-01



Order 2, Length 3
    Atom      X          Y          Z
     1 Order 1, Length 60
    Atom      X          Y          Z
     1    5.711073228379410e-05  -1.354251318890059e-04  -4.413103061490942e+00
     2    7.442581730647312e-04  -3.208891744351912e-04   3.007742963737501e-01
     3    2.946054887237732e-04   1.558796053566328e-04   2.780237341682313e-01
     4   -6.138163523097227e-04  -4.594030072549456e-04   4.413101019812546e+00
     5    4.171127654338096e-04  -1.609158805858170e-04  -3.007761022144800e-01
     6    1.364914198737761e-04   4.865425634401390e-04  -2.780210003912923e-01
     7   -1.375986556461844e-04  -1.112535236625646e-04  -5.778527249388914e-01
     8   -3.040942368821611e-04   2.531530903833117e-04   9.175093920746448e-01
     9   -8.361307661580518e-06   1.539934195304907e-04   5.778536780095932e-01
    10   -2.498996767797385e-04   1.958250771155378e-04  -9.175090542897038e-01
    11    5.343461024520040e-04  -7.165101192646397e-04  -4.061353906557142e+00
    12    3.317354912737808e-04  -3.984054237218499e-04   6.561546612650606e+00
    13    4.779865117084805e-05   4.447211643893576e-04   1.168587502775386e+00
    14   -6.733811112334185e-04  -5.923685258803248e-05   1.488291774921034e+00
    15    1.222059408877852e-04   7.759956298083662e-04  -4.814461035937578e-01
    16   -5.312467087030393e-04  -9.142290574189756e-05   4.061328761679056e+00
    17   -2.640163388087734e-04   2.217727076626216e-04  -6.561517345258756e+00
    18    1.214062342692194e-05  -2.770040821368895e-04  -1.168583424234331e+00
    19    3.847494747031578e-05  -2.049895087899470e-05  -1.488295891633482e+00
    20    4.619232444985085e-05   6.314209455093751e-05   4.814418421418792e-01

Order 1, Length 60
    Atom      X          Y          Z
     1    1.151078368031029e-04   6.621236323204928e-04   1.481619690781124e-01
     2   -2.986439357060839e-04  -2.949331439176908e-04  -2.189986017970511e+00
     3   -1.706930845562798e-04  -2.072046924804502e-04  -1.366929064543429e+00
     4    1.151086179245979e-04   6.621181121334542e-04  -1.481619584308729e-01
     5   -2.986328127398584e-04  -2.949433616456226e-04   2.189986015411522e+00
     6   -1.707003317868913e-04  -2.072210411396278e-04   1.366929062323382e+00
     7    8.926098986862263e-05   1.018582317344026e-04  -1.417503148868412e+00
     8    1.962072281565960e-04  -2.124995621437333e-04  -1.047061384956191e+00
     9    8.926688131228866e-05   1.018743069046235e-04   1.417503148167037e+00
    10    1.962036800774152e-04  -2.124995699171551e-04   1.047061383863401e+00
    11    2.890389816488305e-04  -3.378086241082731e-04   2.219311581827569e+00
    12    7.612502194310705e-05  -1.198269524303896e-04  -2.445774890054178e+00
    13   -2.374856234385420e-05   1.104138433607648e-04   1.157222397834779e+00
    14   -3.319141883499972e-04  -4.557998983793151e-05   3.587020538567303e-01
    15    5.928796843833977e-05   3.434786759288893e-04  -9.848676342152957e-01
    16    2.890004579837096e-04  -3.377619258697261e-04  -2.219311583914355e+00
    17    7.612596045436362e-05  -1.198319500576799e-04   2.445774893351140e+00
    18   -2.374978843270609e-05   1.103931844474797e-04  -1.157222395702048e+00
    19   -3.318842550779665e-04  -4.557582628558936e-05  -3.587020590180488e-01
    20    5.928339197941614e-05   3.434514998973082e-04   9.848676319488293e-01

Order 1, Length 60
    Atom      X          Y          Z
     1    1.814274281134906e-02   1.401464839876997e-01   4.770634166401179e-05
     2   -2.053205275754675e-01  -3.569944857546167e-01  -3.232292614885500e-05
     3    3.031335940924740e-01  -2.591376782534752e-01   9.440891828349633e-06
     4   -1.848656626641711e-02  -1.400209739292942e-01   5.329820277059389e-06
     5    2.050722778620677e-01   3.578410375316411e-01   5.284194502337604e-06
     6   -3.031672127636617e-01   2.589879187162479e-01  -3.157582376230921e-05
     7   -3.122604092033412e-02  -1.503956337093099e-01   2.068695323322866e-06
     8    5.261913843117765e-02  -1.117339654895298e-01  -3.653397326512051e-06
     9    3.107545113552595e-02   1.497433654851572e-01  -4.619178143575846e-06
    10   -5.233179233402713e-02   1.114598299224288e-01   2.185921389257756e-06
    11   -1.236388787405561e-01   5.724058475487153e-01   3.381416120307006e-05
    12    4.193520093000909e-01  -5.167515217824715e-01  -9.032363547970382e-05
    13    1.229547257065301e-01   1.232993358820605e-01  -5.757727190711571e-06
    14    1.355675093707611e-01   1.502637236245700e-01   2.296209631006302e-05
    15   -1.131525708767898e-01  -1.164610780549886e-01   3.937915065049860e-05
    16    1.236015036694133e-01  -5.713448812956448e-01   3.313789951553650e-05
    17   -4.192319627689760e-01   5.167372202686371e-01  -8.115177013510796e-05
    18   -1.229964674778267e-01  -1.235673266192865e-01  -6.557240869972206e-06
    19   -1.349662397288508e-01  -1.501794939249378e-01   2.029752819842384e-05
    20    1.129992542222469e-01   1.157024312725645e-01   3.435500377152161e-05






 # Finishing finite difference calculation for IDERIV #
 ######################################################
 ######################################################
 **********************************************************************
 **                                                                  **
 **                       VIBRATIONAL ANALYSIS                       **
 **                       --------------------                       **
 **                                                                  **
 **        VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES         **
 **     FORCE CONSTANTS (mDYN/ANGSTROM) AND REDUCED MASSES (AMU)     **
 **                  INFRARED INTENSITIES (KM/MOL)                   **
 ** RAMAN SCATTERING ACTIVITIES (A**4/AMU) AND DEPOLARIZATION RATIOS **
 **                                                                  **
 **********************************************************************


 Mode:                 1                      2                      3
 Frequency:      -106.88                -102.91                 161.77
 Force Cnst:      0.0185                 0.0178                 0.0380
 Red. Mass:       2.7502                 2.8542                 2.4660
 IR Active:          NO                     YES                    YES
 IR Intens:        0.000                  0.000                  0.419
 Raman Active:       YES                    NO                     NO 
 Raman Intens:     2.048                  0.000                  0.000
 Depolar:          0.750                  0.000                  0.000
               X      Y      Z        X      Y      Z        X      Y      Z
 C         -0.000 -0.000 -0.100    0.000  0.000 -0.070   -0.000 -0.000 -0.027
 C         -0.000 -0.000  0.045   -0.000  0.000 -0.074   -0.000 -0.000 -0.109
 C         -0.000 -0.000  0.148   -0.000  0.000 -0.074   -0.000 -0.000 -0.121
 C         -0.000 -0.000  0.100    0.000  0.000 -0.070   -0.000 -0.000 -0.027
 C          0.000 -0.000 -0.045    0.000  0.000 -0.074   -0.000 -0.000 -0.109
 C          0.000 -0.000 -0.148    0.000  0.000 -0.074   -0.000 -0.000 -0.121
 H         -0.000 -0.000  0.086   -0.000  0.000 -0.082   -0.000 -0.000 -0.102
 H          0.000 -0.000  0.269   -0.000  0.000 -0.091    0.000 -0.000 -0.118
 H          0.000 -0.000 -0.086    0.000  0.000 -0.082   -0.000 -0.000 -0.102
 H          0.000 -0.000 -0.269    0.000  0.000 -0.091    0.000 -0.000 -0.118
 C         -0.000  0.000  0.141    0.000 -0.000 -0.062   -0.000  0.000  0.193
 C          0.000  0.000 -0.160   -0.000 -0.000  0.254    0.000  0.000  0.043
 H         -0.000  0.000  0.378    0.000 -0.000 -0.289   -0.000  0.000  0.519
 H          0.000  0.000 -0.140   -0.000 -0.000  0.261    0.000  0.000  0.241
 H          0.000  0.000 -0.422   -0.000 -0.000  0.499    0.000  0.000 -0.285
 C         -0.000 -0.000 -0.141    0.000  0.000 -0.062   -0.000  0.000  0.193
 C         -0.000 -0.000  0.160   -0.000  0.000  0.254    0.000  0.000  0.043
 H          0.000 -0.000 -0.378    0.000  0.000 -0.289   -0.000  0.000  0.519
 H         -0.000 -0.000  0.140   -0.000 -0.000  0.261    0.000  0.000  0.241
 H         -0.000 -0.000  0.422   -0.000  0.000  0.499    0.000  0.000 -0.285
 TransDip   0.000 -0.000 -0.000   -0.000  0.000 -0.000    0.000 -0.000  0.021

 Mode:                 4                      5                      6
 Frequency:       199.04                 301.39                 301.70
 Force Cnst:      0.0821                 0.1796                 0.1167
 Red. Mass:       3.5193                 3.3553                 2.1767
 IR Active:          YES                    NO                     NO 
 IR Intens:        0.313                  0.000                  0.000
 Raman Active:       NO                     YES                    YES
 Raman Intens:     0.000                  5.187                  1.917
 Depolar:          0.000                  0.402                  0.750
               X      Y      Z        X      Y      Z        X      Y      Z
 C         -0.019 -0.108  0.000   -0.038  0.131  0.000    0.000 -0.000  0.170
 C         -0.021 -0.118  0.000   -0.107  0.062  0.000    0.000 -0.000  0.113
 C         -0.005 -0.117  0.000   -0.064 -0.099 -0.000    0.000  0.000 -0.089
 C         -0.019 -0.108 -0.000    0.038 -0.131 -0.000   -0.000  0.000 -0.170
 C         -0.021 -0.118  0.000    0.107 -0.062 -0.000   -0.000  0.000 -0.113
 C         -0.005 -0.117  0.000    0.064  0.099  0.000   -0.000 -0.000  0.089
 H         -0.019 -0.120  0.000   -0.218  0.098  0.000    0.000 -0.000  0.173
 H          0.015 -0.105  0.000   -0.120 -0.156 -0.000    0.000  0.000 -0.109
 H         -0.019 -0.120  0.000    0.218 -0.098 -0.000   -0.000  0.000 -0.173
 H          0.015 -0.105  0.000    0.120  0.156  0.000   -0.000 -0.000  0.109
 C         -0.064  0.067 -0.000    0.029 -0.047  0.000   -0.000  0.000  0.057
 C          0.102  0.235  0.000    0.202  0.123  0.000   -0.000 -0.000  0.021
 H         -0.242  0.109 -0.000   -0.120 -0.011  0.000    0.000  0.000  0.423
 H          0.063  0.420 -0.000    0.160  0.329  0.000   -0.000 -0.000  0.334
 H          0.267  0.193  0.000    0.378  0.076 -0.000   -0.000 -0.000 -0.338
 C         -0.064  0.067 -0.000   -0.029  0.047 -0.000    0.000 -0.000 -0.057
 C          0.102  0.235 -0.000   -0.202 -0.123 -0.000    0.000  0.000 -0.021
 H         -0.242  0.109 -0.000    0.120  0.011 -0.000   -0.000 -0.000 -0.423
 H          0.063  0.420 -0.000   -0.160 -0.329 -0.000    0.000  0.000 -0.334
 H          0.267  0.193  0.000   -0.378 -0.076  0.000    0.000  0.000  0.338
 TransDip  -0.017  0.007 -0.000    0.000 -0.000 -0.000    0.000 -0.000 -0.000

 Mode:                 7                      8                      9
 Frequency:       402.14                 402.39                 447.22
 Force Cnst:      0.4662                 0.2978                 0.2610
 Red. Mass:       4.8928                 3.1221                 2.2153
 IR Active:          NO                     YES                    YES
 IR Intens:        0.000                  0.067                  5.143
 Raman Active:       YES                    NO                     NO 
 Raman Intens:     0.995                  0.000                  0.000
 Depolar:          0.167                  0.000                  0.000
               X      Y      Z        X      Y      Z        X      Y      Z
 C         -0.131 -0.126  0.000   -0.000 -0.000 -0.017   -0.000 -0.000  0.199
 C          0.051  0.009  0.000    0.000  0.000 -0.217    0.000 -0.000 -0.089
 C          0.058  0.144 -0.000    0.000  0.000  0.221    0.000  0.000 -0.059
 C          0.131  0.126 -0.000    0.000  0.000 -0.017   -0.000  0.000  0.199
 C         -0.051 -0.009  0.000   -0.000 -0.000 -0.217   -0.000  0.000 -0.089
 C         -0.058 -0.144 -0.000   -0.000 -0.000  0.221   -0.000 -0.000 -0.059
 H          0.244 -0.058  0.000    0.000 -0.000 -0.418    0.000 -0.000 -0.302
 H          0.057  0.140 -0.000    0.000  0.000  0.472    0.000  0.000 -0.252
 H         -0.244  0.058  0.000   -0.000  0.000 -0.418   -0.000  0.000 -0.302
 H         -0.057 -0.140 -0.000   -0.000 -0.000  0.472   -0.000 -0.000 -0.252
 C          0.258 -0.004 -0.000    0.000  0.000  0.001    0.000 -0.000  0.054
 C          0.212 -0.074 -0.000    0.000 -0.000  0.005    0.000 -0.000 -0.028
 H          0.371 -0.026  0.000    0.000 -0.000  0.024    0.000 -0.000 -0.258
 H          0.227 -0.131 -0.000    0.000 -0.000  0.056   -0.000  0.000 -0.383
 H          0.163 -0.064 -0.000    0.000 -0.000 -0.047    0.000 -0.000  0.278
 C         -0.258  0.004 -0.000   -0.000  0.000  0.001   -0.000  0.000  0.054
 C         -0.212  0.074 -0.000   -0.000  0.000  0.005   -0.000  0.000 -0.028
 H         -0.371  0.026 -0.000   -0.000  0.000  0.024   -0.000 -0.000 -0.258
 H         -0.227  0.131 -0.000   -0.000  0.000  0.056   -0.000  0.000 -0.383
 H         -0.163  0.064  0.000   -0.000  0.000 -0.047    0.000  0.000  0.278
 TransDip   0.000  0.000 -0.000   -0.000 -0.000  0.008   -0.000  0.000 -0.073

 Mode:                10                     11                     12
 Frequency:       508.14                 580.31                 649.16
 Force Cnst:      0.5009                 0.5617                 0.5398
 Red. Mass:       3.2926                 2.8312                 2.1741
 IR Active:          YES                    NO                     NO 
 IR Intens:        1.289                  0.000                  0.000
 Raman Active:       NO                     YES                    YES
 Raman Intens:     0.000                  7.654                 12.041
 Depolar:          0.000                  0.354                  0.750
               X      Y      Z        X      Y      Z        X      Y      Z
 C         -0.068  0.041 -0.000    0.114 -0.059 -0.000    0.000 -0.000  0.043
 C         -0.092  0.068  0.000    0.076 -0.119  0.000   -0.000 -0.000 -0.127
 C         -0.105  0.070 -0.000    0.034  0.023 -0.000   -0.000  0.000  0.122
 C         -0.068  0.041 -0.000   -0.114  0.059 -0.000   -0.000  0.000 -0.043
 C         -0.092  0.068 -0.000   -0.076  0.119 -0.000   -0.000  0.000  0.127
 C         -0.105  0.070  0.000   -0.034 -0.023  0.000   -0.000 -0.000 -0.122
 H         -0.110  0.076  0.000    0.100 -0.128  0.000   -0.000 -0.000 -0.168
 H         -0.082  0.087  0.000    0.183  0.157  0.000   -0.000  0.000  0.208
 H         -0.110  0.076 -0.000   -0.100  0.128  0.000   -0.000  0.000  0.168
 H         -0.082  0.087  0.000   -0.183 -0.157  0.000   -0.000 -0.000 -0.208
 C          0.025 -0.167  0.000   -0.097 -0.172  0.000    0.000 -0.000 -0.140
 C          0.199 -0.025  0.000    0.071 -0.026  0.000    0.000  0.000  0.024
 H          0.050 -0.170 -0.000   -0.050 -0.183 -0.000   -0.000  0.000  0.208
 H          0.141  0.271 -0.000   -0.000  0.326 -0.000    0.000 -0.000  0.485
 H          0.479 -0.097  0.000    0.422 -0.110  0.000    0.000  0.000 -0.311
 C          0.025 -0.167 -0.000    0.097  0.172 -0.000    0.000  0.000  0.140
 C          0.199 -0.025  0.000   -0.071  0.026  0.000    0.000  0.000 -0.024
 H          0.050 -0.170 -0.000    0.050  0.183  0.000    0.000  0.000 -0.208
 H          0.141  0.271  0.000    0.000 -0.326  0.000    0.000 -0.000 -0.485
 H          0.479 -0.097 -0.000   -0.422  0.110 -0.000   -0.000  0.000  0.311
 TransDip  -0.036  0.003 -0.000   -0.000  0.000  0.000    0.000 -0.000 -0.000

 Mode:                13                     14                     15
 Frequency:       680.27                 716.19                 716.45
 Force Cnst:      1.9041                 1.0082                 0.4803
 Red. Mass:       6.9836                 3.3362                 1.5882
 IR Active:          NO                     YES                    YES
 IR Intens:        0.000                  3.480                  0.220
 Raman Active:       YES                    NO                     NO 
 Raman Intens:     5.927                  0.000                  0.000
 Depolar:          0.744                  0.000                  0.000
               X      Y      Z        X      Y      Z        X      Y      Z
 C          0.004 -0.108 -0.000    0.000 -0.005  0.000   -0.000 -0.000 -0.100
 C         -0.245 -0.258  0.000   -0.132 -0.074  0.000   -0.000 -0.000 -0.016
 C         -0.324  0.160 -0.000   -0.127 -0.026  0.000   -0.000 -0.000 -0.013
 C         -0.004  0.108  0.000    0.000 -0.005  0.000    0.000 -0.000 -0.100
 C          0.245  0.258 -0.000   -0.132 -0.074  0.000   -0.000 -0.000 -0.016
 C          0.324 -0.160  0.000   -0.127 -0.026  0.000   -0.000 -0.000 -0.013
 H         -0.127 -0.299  0.000   -0.211 -0.048 -0.000   -0.000 -0.000  0.301
 H         -0.235  0.237 -0.000   -0.179 -0.078 -0.000   -0.000 -0.000  0.296
 H          0.127  0.299 -0.000   -0.211 -0.048 -0.000   -0.000 -0.000  0.301
 H          0.235 -0.237  0.000   -0.179 -0.078 -0.000   -0.000 -0.000  0.296
 C          0.011  0.038 -0.000    0.203  0.136 -0.000    0.000  0.000  0.125
 C         -0.005  0.039 -0.000    0.081 -0.005  0.000    0.000 -0.000 -0.016
 H         -0.008  0.043  0.000    0.205  0.142  0.000    0.000  0.000 -0.207
 H          0.005 -0.013  0.000    0.161 -0.377  0.000    0.000 -0.000 -0.424
 H         -0.080  0.054  0.000   -0.271  0.075 -0.000   -0.000  0.000  0.269
 C         -0.011 -0.038  0.000    0.203  0.136 -0.000    0.000  0.000  0.125
 C          0.005 -0.039  0.000    0.081 -0.005  0.000    0.000 -0.000 -0.016
 H          0.008 -0.043 -0.000    0.205  0.142  0.000    0.000  0.000 -0.207
 H         -0.005  0.013  0.000    0.161 -0.377  0.000    0.000 -0.000 -0.424
 H          0.080 -0.054 -0.000   -0.271  0.075 -0.000   -0.000  0.000  0.269
 TransDip   0.000 -0.000  0.000    0.060 -0.001 -0.000    0.000 -0.000  0.015

 Mode:                16                     17                     18
 Frequency:       809.81                 869.09                 911.03
 Force Cnst:      1.3035                 1.9561                 0.7683
 Red. Mass:       3.3735                 4.3955                 1.5711
 IR Active:          NO                     NO                     YES
 IR Intens:        0.000                  0.000                 26.209
 Raman Active:       YES                    YES                    NO 
 Raman Intens:    10.971                  8.017                  0.000
 Depolar:          0.750                  0.673                  0.000
               X      Y      Z        X      Y      Z        X      Y      Z
 C          0.000 -0.000 -0.263    0.130  0.026  0.000    0.000  0.000  0.109
 C          0.000 -0.000  0.101    0.011 -0.230 -0.000   -0.000 -0.000 -0.071
 C          0.000 -0.000 -0.103    0.075 -0.225 -0.000    0.000 -0.000 -0.072
 C         -0.000  0.000  0.263   -0.130 -0.026 -0.000   -0.000  0.000  0.109
 C         -0.000  0.000 -0.101   -0.011  0.230  0.000   -0.000  0.000 -0.071
 C         -0.000  0.000  0.103   -0.075  0.225  0.000    0.000  0.000 -0.072
 H          0.000 -0.000  0.265   -0.206 -0.171  0.000   -0.000  0.000  0.481
 H          0.000 -0.000 -0.253    0.213 -0.120  0.000    0.000  0.000  0.463
 H          0.000  0.000 -0.265    0.206  0.171 -0.000   -0.000  0.000  0.481
 H         -0.000  0.000  0.253   -0.213  0.120 -0.000   -0.000  0.000  0.463
 C         -0.000 -0.000 -0.132    0.125  0.081  0.000   -0.000 -0.000 -0.058
 C          0.000  0.000  0.017    0.068 -0.004 -0.000    0.000  0.000  0.004
 H         -0.000  0.000  0.195    0.123  0.089 -0.000   -0.000  0.000  0.032
 H          0.000 -0.000  0.411    0.142 -0.349 -0.000    0.000 -0.000  0.147
 H          0.000 -0.000 -0.227   -0.213  0.062  0.000   -0.000  0.000 -0.077
 C         -0.000  0.000  0.132   -0.125 -0.081 -0.000   -0.000 -0.000 -0.058
 C         -0.000  0.000 -0.017   -0.068  0.004  0.000   -0.000 -0.000  0.004
 H          0.000 -0.000 -0.195   -0.123 -0.089 -0.000   -0.000 -0.000  0.032
 H         -0.000  0.000 -0.411   -0.142  0.349  0.000   -0.000  0.000  0.147
 H          0.000  0.000  0.227    0.213 -0.062 -0.000    0.000 -0.000 -0.077
 TransDip   0.000 -0.000  0.000    0.000 -0.000  0.000    0.000  0.000  0.164

 Mode:                19                     20                     21
 Frequency:       920.91                1013.63                1013.70
 Force Cnst:      0.6265                 0.8161                 0.8106
 Red. Mass:       1.2537                 1.3481                 1.3388
 IR Active:          NO                     NO                     YES
 IR Intens:        0.000                  0.000                 35.575
 Raman Active:       YES                    YES                    NO 
 Raman Intens:     5.068                  1.105                  0.000
 Depolar:          0.750                  0.750                  0.000
               X      Y      Z        X      Y      Z        X      Y      Z
 C          0.000  0.000  0.001    0.000  0.000 -0.004   -0.000 -0.000 -0.003
 C          0.000 -0.000  0.074   -0.000 -0.000  0.005    0.000  0.000 -0.003
 C          0.000 -0.000  0.076    0.000 -0.000 -0.000    0.000  0.000  0.004
 C         -0.000 -0.000 -0.001    0.000  0.000  0.004   -0.000 -0.000 -0.003
 C         -0.000  0.000 -0.074   -0.000  0.000 -0.005    0.000  0.000 -0.003
 C         -0.000  0.000 -0.076   -0.000  0.000  0.000    0.000 -0.000  0.004
 H         -0.000 -0.000 -0.502   -0.000 -0.000 -0.020    0.000  0.000  0.021
 H          0.000 -0.000 -0.486   -0.000 -0.000  0.005    0.000  0.000 -0.022
 H          0.000  0.000  0.502   -0.000  0.000  0.020    0.000  0.000  0.021
 H         -0.000  0.000  0.486   -0.000  0.000 -0.005    0.000 -0.000 -0.022
 C          0.000  0.000 -0.002    0.000  0.000 -0.039   -0.000 -0.000  0.038
 C          0.000 -0.000 -0.002   -0.000 -0.000  0.118    0.000  0.000 -0.116
 H          0.000  0.000  0.011    0.000  0.000  0.032   -0.000 -0.000 -0.033
 H          0.000 -0.000  0.024   -0.000  0.000 -0.510    0.000 -0.000  0.511
 H         -0.000  0.000 -0.004    0.000 -0.000 -0.472   -0.000  0.000  0.471
 C         -0.000 -0.000  0.002   -0.000 -0.000  0.039   -0.000 -0.000  0.038
 C         -0.000 -0.000  0.002   -0.000 -0.000 -0.118    0.000  0.000 -0.116
 H         -0.000 -0.000 -0.011    0.000 -0.000 -0.032   -0.000 -0.000 -0.033
 H         -0.000  0.000 -0.024   -0.000  0.000  0.510    0.000 -0.000  0.511
 H          0.000 -0.000  0.004    0.000  0.000  0.472   -0.000  0.000  0.471
 TransDip  -0.000  0.000  0.000    0.000 -0.000  0.000   -0.000  0.000  0.191

 Mode:                22                     23                     24
 Frequency:      1038.83                1057.77                1089.97
 Force Cnst:      0.7870                 0.8697                 1.4032
 Red. Mass:       1.2378                 1.3193                 2.0047
 IR Active:          NO                     YES                    YES
 IR Intens:        0.000                  0.016                  9.388
 Raman Active:       YES                    NO                     NO 
 Raman Intens:     4.017                  0.000                  0.000
 Depolar:          0.750                  0.000                  0.000
               X      Y      Z        X      Y      Z        X      Y      Z
 C          0.000 -0.000 -0.017    0.000  0.000  0.001   -0.071 -0.039 -0.000
 C          0.000 -0.000  0.070    0.000  0.000  0.083    0.020  0.146 -0.000
 C         -0.000  0.000 -0.073    0.000 -0.000 -0.085    0.042 -0.081  0.000
 C          0.000 -0.000  0.017   -0.000 -0.000  0.001   -0.071 -0.039 -0.000
 C          0.000 -0.000 -0.070   -0.000  0.000  0.083    0.020  0.146 -0.000
 C         -0.000  0.000  0.073    0.000 -0.000 -0.085    0.042 -0.081  0.000
 H          0.000 -0.000 -0.487    0.000  0.000 -0.487   -0.029  0.171  0.000
 H         -0.000  0.000  0.497   -0.000  0.000  0.497   -0.077 -0.187  0.000
 H          0.000 -0.000  0.487   -0.000 -0.000 -0.487   -0.029  0.171  0.000
 H          0.000  0.000 -0.497   -0.000 -0.000  0.497   -0.077 -0.187  0.000
 C         -0.000 -0.000 -0.007   -0.000 -0.000  0.004   -0.020 -0.038 -0.000
 C          0.000  0.000 -0.002    0.000  0.000 -0.005    0.077  0.033  0.000
 H         -0.000 -0.000 -0.044   -0.000  0.000 -0.028   -0.309  0.030  0.000
 H          0.000  0.000  0.053    0.000 -0.000  0.027    0.165 -0.390 -0.000
 H         -0.000  0.000 -0.024   -0.000  0.000  0.012   -0.306  0.119  0.000
 C         -0.000 -0.000  0.007   -0.000  0.000  0.004   -0.020 -0.038 -0.000
 C          0.000  0.000  0.002   -0.000 -0.000 -0.005    0.077  0.033  0.000
 H         -0.000  0.000  0.044    0.000 -0.000 -0.028   -0.309  0.030  0.000
 H          0.000 -0.000 -0.053   -0.000  0.000  0.027    0.165 -0.390 -0.000
 H         -0.000  0.000  0.024    0.000 -0.000  0.012   -0.306  0.119  0.000
 TransDip   0.000  0.000 -0.000   -0.000 -0.000  0.004   -0.098 -0.003  0.000

 Mode:                25                     26                     27
 Frequency:      1102.04                1102.22                1106.67
 Force Cnst:      0.7732                 0.7742                 1.3040
 Red. Mass:       1.0806                 1.0816                 1.8072
 IR Active:          YES                    NO                     YES
 IR Intens:       15.182                  0.000                  1.993
 Raman Active:       NO                     YES                    NO 
 Raman Intens:     0.000                  1.166                  0.000
 Depolar:          0.000                  0.750                  0.000
               X      Y      Z        X      Y      Z        X      Y      Z
 C          0.000 -0.000 -0.002   -0.000 -0.000 -0.003    0.022 -0.024  0.000
 C          0.000 -0.000  0.000   -0.000 -0.000 -0.003    0.027 -0.085 -0.000
 C         -0.000  0.000 -0.000    0.000 -0.000  0.001   -0.053  0.136  0.000
 C          0.000 -0.000 -0.002    0.000  0.000  0.003    0.022 -0.024  0.000
 C          0.000 -0.000  0.000    0.000  0.000  0.003    0.027 -0.085  0.000
 C         -0.000  0.000 -0.000   -0.000  0.000 -0.001   -0.053  0.136 -0.000
 H          0.000 -0.000 -0.013   -0.000 -0.000  0.035    0.324 -0.186  0.000
 H          0.000  0.000  0.028   -0.000 -0.000 -0.042    0.042  0.234 -0.000
 H          0.000 -0.000 -0.013    0.000  0.000 -0.035    0.324 -0.186  0.000
 H          0.000  0.000  0.028    0.000  0.000  0.042    0.042  0.234 -0.000
 C         -0.000 -0.000 -0.057    0.000  0.000  0.058   -0.033 -0.045  0.000
 C          0.000  0.000  0.001   -0.000 -0.000 -0.002    0.047  0.027  0.000
 H         -0.000  0.000  0.560    0.000 -0.000 -0.560   -0.345  0.025 -0.000
 H          0.000 -0.000 -0.235   -0.000  0.000  0.233    0.107 -0.269  0.000
 H         -0.000  0.000  0.356    0.000 -0.000 -0.354   -0.237  0.091 -0.000
 C         -0.000 -0.000 -0.057   -0.000 -0.000 -0.058   -0.033 -0.045  0.000
 C          0.000  0.000  0.001    0.000  0.000  0.002    0.047  0.027 -0.000
 H         -0.000  0.000  0.560   -0.000  0.000  0.560   -0.345  0.025 -0.000
 H          0.000 -0.000 -0.235    0.000 -0.000 -0.233    0.107 -0.269  0.000
 H         -0.000  0.000  0.356   -0.000  0.000  0.354   -0.237  0.091 -0.000
 TransDip  -0.000 -0.000  0.125    0.000  0.000  0.000   -0.043 -0.015 -0.000

 Mode:                28                     29                     30
 Frequency:      1107.76                1235.95                1271.17
 Force Cnst:      1.0226                 1.1602                 2.2252
 Red. Mass:       1.4143                 1.2891                 2.3373
 IR Active:          NO                     YES                    NO 
 IR Intens:        0.000                  1.152                  0.000
 Raman Active:       YES                    NO                     YES
 Raman Intens:    12.490                  0.000                208.975
 Depolar:          0.461                  0.000                  0.239
               X      Y      Z        X      Y      Z        X      Y      Z
 C         -0.047 -0.016  0.000    0.015 -0.027  0.000    0.192  0.025 -0.000
 C         -0.033 -0.027  0.000    0.055  0.044 -0.000    0.023  0.095 -0.000
 C          0.020 -0.048 -0.000   -0.079 -0.004  0.000   -0.063  0.065  0.000
 C          0.047  0.016 -0.000    0.015 -0.027  0.000   -0.192 -0.025  0.000
 C          0.033  0.027 -0.000    0.055  0.044  0.000   -0.023 -0.095 -0.000
 C         -0.020  0.048 -0.000   -0.079 -0.004 -0.000    0.063 -0.065  0.000
 H         -0.087 -0.014 -0.000    0.442 -0.075  0.000   -0.405  0.258 -0.000
 H         -0.006 -0.081  0.000   -0.416 -0.296  0.000    0.163  0.288 -0.000
 H          0.087  0.014  0.000    0.442 -0.075  0.000    0.405 -0.258  0.000
 H          0.006  0.081 -0.000   -0.416 -0.296  0.000   -0.163 -0.288 -0.000
 C          0.031  0.051 -0.000    0.015  0.012 -0.000    0.052  0.048 -0.000
 C         -0.082 -0.034 -0.000   -0.014 -0.003 -0.000    0.006 -0.011  0.000
 H          0.386 -0.031  0.000    0.082 -0.003  0.000    0.300  0.000  0.000
 H         -0.175  0.411 -0.000   -0.041  0.123  0.000    0.007  0.003 -0.000
 H          0.320 -0.124  0.000    0.038 -0.015  0.000    0.093 -0.034  0.000
 C         -0.031 -0.051  0.000    0.015  0.012 -0.000   -0.052 -0.048  0.000
 C          0.082  0.034 -0.000   -0.014 -0.003 -0.000   -0.006  0.011 -0.000
 H         -0.386  0.031 -0.000    0.082 -0.003  0.000   -0.300 -0.000 -0.000
 H          0.175 -0.411  0.000   -0.041  0.123 -0.000   -0.007 -0.003  0.000
 H         -0.320  0.124 -0.000    0.038 -0.015  0.000   -0.093  0.034 -0.000
 TransDip   0.000  0.000  0.000    0.024 -0.024  0.000   -0.000 -0.000 -0.000

 Mode:                31                     32                     33
 Frequency:      1272.21                1301.22                1391.33
 Force Cnst:      1.8412                 1.4158                 1.6417
 Red. Mass:       1.9307                 1.4192                 1.4394
 IR Active:          YES                    NO                     YES
 IR Intens:        0.130                  0.000                 17.771
 Raman Active:       NO                     YES                    NO 
 Raman Intens:     0.000                 17.011                  0.000
 Depolar:          0.000                  0.544                  0.000
               X      Y      Z        X      Y      Z        X      Y      Z
 C          0.191  0.018  0.000   -0.082 -0.019 -0.000    0.018  0.044  0.000
 C         -0.020 -0.003 -0.000   -0.061 -0.021  0.000    0.021 -0.028 -0.000
 C         -0.029  0.022  0.000    0.079  0.021 -0.000   -0.014 -0.014  0.000
 C          0.191  0.018 -0.000    0.082  0.019 -0.000    0.018  0.044 -0.000
 C         -0.020 -0.003  0.000    0.061  0.021  0.000    0.021 -0.028 -0.000
 C         -0.029  0.022  0.000   -0.079 -0.021 -0.000   -0.014 -0.014  0.000
 H         -0.437  0.143 -0.000   -0.473  0.105 -0.000   -0.049 -0.008  0.000
 H         -0.308 -0.231  0.000    0.370  0.271 -0.000   -0.035 -0.035  0.000
 H         -0.437  0.143 -0.000    0.473 -0.105  0.000   -0.049 -0.008 -0.000
 H         -0.308 -0.231  0.000   -0.370 -0.271  0.000   -0.035 -0.035 -0.000
 C         -0.038 -0.041  0.000   -0.019 -0.018  0.000   -0.058 -0.071 -0.000
 C         -0.009  0.004 -0.000   -0.008  0.001  0.000    0.014  0.084  0.000
 H         -0.300  0.011 -0.000   -0.184  0.017 -0.000    0.554 -0.223  0.000
 H         -0.022  0.050  0.000   -0.002 -0.039 -0.000    0.042 -0.090 -0.000
 H         -0.068  0.019  0.000   -0.016  0.004 -0.000   -0.286  0.165  0.000
 C         -0.038 -0.041  0.000    0.019  0.018 -0.000   -0.058 -0.071 -0.000
 C         -0.009  0.004 -0.000    0.008 -0.001  0.000    0.014  0.084  0.000
 H         -0.300  0.011 -0.000    0.184 -0.017  0.000    0.554 -0.223  0.000
 H         -0.022  0.050  0.000    0.002  0.039 -0.000    0.042 -0.090 -0.000
 H         -0.068  0.019 -0.000    0.016 -0.004  0.000   -0.286  0.165  0.000
 TransDip  -0.001 -0.012 -0.000    0.000 -0.000 -0.000   -0.134 -0.016  0.000

 Mode:                34                     35                     36
 Frequency:      1391.90                1437.49                1458.95
 Force Cnst:      1.5716                 1.5205                 7.8210
 Red. Mass:       1.3769                 1.2489                 6.2364
 IR Active:          NO                     NO                     YES
 IR Intens:        0.000                  0.000                  0.076
 Raman Active:       YES                    YES                    NO 
 Raman Intens:    24.356                  5.249                  0.000
 Depolar:          0.737                  0.139                  0.000
               X      Y      Z        X      Y      Z        X      Y      Z
 C         -0.020 -0.036  0.000   -0.016  0.083 -0.000   -0.055  0.291  0.000
 C         -0.002 -0.003  0.000   -0.040  0.012  0.000    0.256 -0.096 -0.000
 C          0.021  0.002  0.000   -0.020 -0.022  0.000   -0.197 -0.182  0.000
 C          0.020  0.036 -0.000    0.016 -0.083  0.000   -0.055  0.291 -0.000
 C          0.002  0.003 -0.000    0.040 -0.012  0.000    0.256 -0.096  0.000
 C         -0.021 -0.002 -0.000    0.020  0.022  0.000   -0.197 -0.182 -0.000
 H         -0.162  0.051 -0.000    0.393 -0.134  0.000   -0.176  0.045 -0.000
 H         -0.099 -0.108  0.000    0.384  0.340 -0.000    0.120  0.096  0.000
 H          0.162 -0.051  0.000   -0.393  0.134 -0.000   -0.176  0.045 -0.000
 H          0.099  0.108 -0.000   -0.384 -0.340 -0.000    0.120  0.096 -0.000
 C         -0.056 -0.069 -0.000   -0.001 -0.011 -0.000   -0.023  0.023  0.000
 C          0.014  0.080  0.000   -0.015  0.028  0.000    0.031 -0.036  0.000
 H          0.526 -0.214  0.000    0.209 -0.064  0.000   -0.350  0.108 -0.000
 H          0.039 -0.077 -0.000   -0.010 -0.018 -0.000    0.068 -0.164  0.000
 H         -0.278  0.159  0.000   -0.059  0.044  0.000    0.182 -0.083 -0.000
 C          0.056  0.069  0.000    0.001  0.011  0.000   -0.023  0.023  0.000
 C         -0.014 -0.080  0.000    0.015 -0.028 -0.000    0.031 -0.036  0.000
 H         -0.526  0.214 -0.000   -0.209  0.064 -0.000   -0.350  0.108 -0.000
 H         -0.039  0.077  0.000    0.010  0.018  0.000    0.068 -0.164  0.000
 H          0.278 -0.159 -0.000    0.059 -0.044 -0.000    0.182 -0.083 -0.000
 TransDip  -0.000 -0.000 -0.000   -0.000 -0.000  0.000   -0.001 -0.009 -0.000

 Mode:                37                     38                     39
 Frequency:      1544.35                1575.34                1591.41
 Force Cnst:      3.2699                 1.8016                 2.0677
 Red. Mass:       2.3270                 1.2321                 1.3857
 IR Active:          YES                    NO                     YES
 IR Intens:       21.619                  0.000                  1.135
 Raman Active:       NO                     YES                    NO 
 Raman Intens:     0.000                205.509                  0.000
 Depolar:          0.000                  0.331                  0.000
               X      Y      Z        X      Y      Z        X      Y      Z
 C         -0.005  0.143 -0.000    0.017  0.018 -0.000   -0.038  0.072 -0.000
 C         -0.112 -0.064  0.000    0.014 -0.008  0.000   -0.027 -0.028  0.000
 C          0.127 -0.007 -0.000    0.005  0.014 -0.000    0.044 -0.015 -0.000
 C         -0.005  0.143 -0.000   -0.017 -0.018 -0.000   -0.038  0.072 -0.000
 C         -0.112 -0.064  0.000   -0.014  0.008 -0.000   -0.027 -0.028  0.000
 C          0.127 -0.007  0.000   -0.005 -0.014 -0.000    0.044 -0.015  0.000
 H          0.260 -0.212 -0.000   -0.022  0.002 -0.000    0.079 -0.073  0.000
 H         -0.215 -0.341  0.000    0.002  0.015 -0.000   -0.016 -0.080 -0.000
 H          0.260 -0.212  0.000    0.022 -0.002  0.000    0.079 -0.073  0.000
 H         -0.215 -0.341 -0.000   -0.002 -0.015 -0.000   -0.016 -0.080 -0.000
 C         -0.071  0.020 -0.000    0.083 -0.047  0.000    0.067 -0.045  0.000
 C          0.033 -0.016  0.000   -0.007 -0.007 -0.000    0.010 -0.019 -0.000
 H         -0.039  0.021  0.000   -0.133 -0.005 -0.000   -0.184  0.007 -0.000
 H          0.103 -0.295 -0.000   -0.123  0.486  0.000   -0.100  0.457  0.000
 H          0.243 -0.078  0.000   -0.454  0.115 -0.000   -0.448  0.104 -0.000
 C         -0.071  0.020 -0.000   -0.083  0.047 -0.000    0.067 -0.045  0.000
 C          0.033 -0.016  0.000    0.007  0.007  0.000    0.010 -0.019 -0.000
 H         -0.039  0.021  0.000    0.133  0.005  0.000   -0.184  0.007 -0.000
 H          0.103 -0.295 -0.000    0.123 -0.486 -0.000   -0.100  0.457  0.000
 H          0.243 -0.078  0.000    0.454 -0.115  0.000   -0.448  0.104 -0.000
 TransDip  -0.007 -0.149 -0.000   -0.000 -0.000 -0.000   -0.031  0.013  0.000

 Mode:                40                     41                     42
 Frequency:      1674.00                1785.84                1793.60
 Force Cnst:      4.1103                10.4516                11.9900
 Red. Mass:       2.4895                 5.5622                 6.3259
 IR Active:          YES                    NO                     NO 
 IR Intens:       19.660                  0.000                  0.000
 Raman Active:       NO                     YES                    YES
 Raman Intens:     0.000                587.498                 17.456
 Depolar:          0.000                  0.408                  0.410
               X      Y      Z        X      Y      Z        X      Y      Z
 C          0.146  0.037  0.000   -0.145 -0.128  0.000    0.125 -0.310  0.000
 C         -0.120  0.089 -0.000    0.230  0.026 -0.000   -0.250  0.178 -0.000
 C         -0.068 -0.131  0.000   -0.260 -0.196  0.000    0.046 -0.152 -0.000
 C          0.146  0.037 -0.000    0.145  0.128 -0.000   -0.125  0.310 -0.000
 C         -0.120  0.089 -0.000   -0.230 -0.026  0.000    0.250 -0.178  0.000
 C         -0.068 -0.131  0.000    0.260  0.196 -0.000   -0.046  0.152 -0.000
 H          0.438 -0.081  0.000   -0.184  0.188  0.000    0.355  0.001  0.000
 H          0.401  0.265  0.000    0.291  0.303  0.000    0.210 -0.049 -0.000
 H          0.438 -0.081  0.000    0.184 -0.188 -0.000   -0.355 -0.001 -0.000
 H          0.401  0.265 -0.000   -0.291 -0.303  0.000   -0.210  0.049  0.000
 C         -0.012 -0.018  0.000   -0.060  0.029  0.000   -0.045  0.019 -0.000
 C         -0.010  0.008 -0.000    0.053 -0.049 -0.000    0.069 -0.059  0.000
 H         -0.047 -0.014  0.000   -0.001  0.026  0.000   -0.095  0.044 -0.000
 H         -0.013  0.000 -0.000    0.026  0.127 -0.000    0.036  0.160  0.000
 H         -0.032  0.018  0.000   -0.171 -0.004  0.000   -0.219  0.003 -0.000
 C         -0.012 -0.018  0.000    0.060 -0.029  0.000    0.045 -0.019 -0.000
 C         -0.010  0.008 -0.000   -0.053  0.049  0.000   -0.069  0.059 -0.000
 H         -0.047 -0.014 -0.000    0.001 -0.026  0.000    0.095 -0.044  0.000
 H         -0.013  0.000  0.000   -0.026 -0.127 -0.000   -0.036 -0.160 -0.000
 H         -0.032  0.018 -0.000    0.171  0.004  0.000    0.219 -0.003 -0.000
 TransDip   0.141  0.018 -0.000   -0.000 -0.000  0.000    0.000  0.000 -0.000

 Mode:                43                     44                     45
 Frequency:      1871.81                1876.22                3388.61
 Force Cnst:      8.6145                 9.3113                 7.2172
 Red. Mass:       4.1731                 4.4895                 1.0668
 IR Active:          YES                    NO                     YES
 IR Intens:        2.603                  0.000                 64.292
 Raman Active:       NO                     YES                    NO 
 Raman Intens:     0.000                254.334                  0.000
 Depolar:          0.000                  0.262                  0.000
               X      Y      Z        X      Y      Z        X      Y      Z
 C         -0.027  0.037 -0.000    0.014 -0.104  0.000    0.000  0.000  0.000
 C         -0.013 -0.010  0.000    0.020  0.039 -0.000   -0.000  0.001 -0.000
 C          0.014 -0.004 -0.000   -0.048 -0.071  0.000    0.001 -0.001  0.000
 C         -0.027  0.037  0.000   -0.014  0.104 -0.000    0.000  0.000 -0.000
 C         -0.013 -0.010 -0.000   -0.020 -0.039  0.000   -0.000  0.001 -0.000
 C          0.014 -0.004 -0.000    0.048  0.071 -0.000    0.001 -0.001  0.000
 H          0.021 -0.026 -0.000    0.013  0.052  0.000   -0.002 -0.008  0.000
 H         -0.035 -0.060 -0.000    0.052  0.006  0.000   -0.009  0.013  0.000
 H          0.021 -0.026  0.000   -0.013 -0.052 -0.000   -0.002 -0.008  0.000
 H         -0.035 -0.060  0.000   -0.052 -0.006  0.000   -0.009  0.013 -0.000
 C          0.210 -0.169  0.000    0.206 -0.172  0.000    0.007  0.005 -0.000
 C         -0.186  0.185 -0.000   -0.181  0.182 -0.000   -0.036  0.036 -0.000
 H         -0.222 -0.121 -0.000   -0.244 -0.119 -0.000   -0.026 -0.118  0.000
 H         -0.128 -0.334 -0.000   -0.126 -0.322 -0.000    0.479  0.105 -0.000
 H          0.387  0.094 -0.000    0.365  0.098  0.000   -0.120 -0.477  0.000
 C          0.210 -0.169  0.000   -0.206  0.172 -0.000    0.007  0.005  0.000
 C         -0.186  0.185 -0.000    0.181 -0.182  0.000   -0.036  0.036 -0.000
 H         -0.222 -0.121 -0.000    0.244  0.119  0.000   -0.026 -0.118  0.000
 H         -0.128 -0.334 -0.000    0.126  0.322  0.000    0.479  0.105  0.000
 H          0.387  0.094 -0.000   -0.365 -0.098  0.000   -0.120 -0.477  0.000
 TransDip   0.020 -0.048 -0.000    0.000 -0.000 -0.000    0.244 -0.080  0.000

 Mode:                46                     47                     48
 Frequency:      3389.07                3444.31                3448.27
 Force Cnst:      7.2190                 7.6275                 7.6440
 Red. Mass:       1.0668                 1.0913                 1.0911
 IR Active:          NO                     YES                    NO 
 IR Intens:        0.000                  0.758                  0.000
 Raman Active:       YES                    NO                     YES
 Raman Intens:    82.640                  0.000                 57.098
 Depolar:          0.180                  0.000                  0.730
               X      Y      Z        X      Y      Z        X      Y      Z
 C         -0.000 -0.000  0.000   -0.002 -0.000 -0.000    0.001 -0.004 -0.000
 C          0.000 -0.000 -0.000   -0.012 -0.044  0.000    0.012  0.044 -0.000
 C          0.001 -0.001  0.000   -0.026  0.033 -0.000    0.026 -0.032  0.000
 C          0.000  0.000  0.000   -0.002 -0.000  0.000   -0.001  0.004  0.000
 C         -0.000  0.000 -0.000   -0.012 -0.044  0.000   -0.012 -0.044  0.000
 C         -0.001  0.001  0.000   -0.026  0.033 -0.000   -0.026  0.032 -0.000
 H         -0.000 -0.000  0.000    0.162  0.488 -0.000   -0.163 -0.490  0.000
 H         -0.006  0.010 -0.000    0.320 -0.359  0.000   -0.319  0.357 -0.000
 H          0.000  0.000 -0.000    0.162  0.488 -0.000    0.163  0.490 -0.000
 H          0.006 -0.010 -0.000    0.320 -0.359  0.000    0.319 -0.357  0.000
 C          0.007  0.005 -0.000   -0.000 -0.001 -0.000   -0.000 -0.002  0.000
 C         -0.036  0.036 -0.000   -0.001  0.001 -0.000    0.001  0.001 -0.000
 H         -0.026 -0.116  0.000    0.004  0.011 -0.000    0.005  0.020 -0.000
 H          0.479  0.105  0.000    0.015  0.003  0.000   -0.008 -0.002  0.000
 H         -0.120 -0.477  0.000   -0.004 -0.012  0.000    0.001 -0.001 -0.000
 C         -0.007 -0.005  0.000   -0.000 -0.001 -0.000    0.000  0.002 -0.000
 C          0.036 -0.036  0.000   -0.001  0.001  0.000   -0.001 -0.001 -0.000
 H          0.026  0.116 -0.000    0.004  0.011  0.000   -0.005 -0.020  0.000
 H         -0.479 -0.105 -0.000    0.015  0.003  0.000    0.008  0.002  0.000
 H          0.120  0.477 -0.000   -0.004 -0.012  0.000   -0.001  0.001 -0.000
 TransDip   0.000 -0.000 -0.000    0.025  0.012 -0.000   -0.000  0.000  0.000

 Mode:                49                     50                     51
 Frequency:      3461.37                3463.95                3467.18
 Force Cnst:      7.7673                 7.7830                 7.8009
 Red. Mass:       1.1003                 1.1009                 1.1014
 IR Active:          YES                    NO                     YES
 IR Intens:        7.412                  0.000                  7.301
 Raman Active:       NO                     YES                    NO 
 Raman Intens:     0.000                142.443                  0.000
 Depolar:          0.000                  0.185                  0.000
               X      Y      Z        X      Y      Z        X      Y      Z
 C         -0.001  0.005 -0.000   -0.003 -0.000  0.000    0.001  0.000  0.000
 C         -0.016 -0.041  0.000   -0.016 -0.041  0.000    0.001  0.003 -0.000
 C          0.033 -0.034  0.000    0.032 -0.034  0.000   -0.001  0.001 -0.000
 C         -0.001  0.005 -0.000    0.003  0.000 -0.000    0.001  0.000 -0.000
 C         -0.016 -0.041  0.000    0.016  0.041 -0.000    0.001  0.003 -0.000
 C          0.033 -0.034  0.000   -0.032  0.034 -0.000   -0.001  0.001  0.000
 H          0.153  0.455 -0.000    0.148  0.443 -0.000   -0.012 -0.032  0.000
 H         -0.344  0.383 -0.000   -0.341  0.381 -0.000    0.011 -0.012  0.000
 H          0.153  0.455 -0.000   -0.148 -0.443  0.000   -0.012 -0.032  0.000
 H         -0.344  0.383 -0.000    0.341 -0.381  0.000    0.011 -0.012  0.000
 C         -0.000 -0.003  0.000    0.002  0.011 -0.000   -0.009 -0.062  0.000
 C          0.000  0.001  0.000    0.002 -0.003  0.000   -0.004  0.016 -0.000
 H          0.008  0.034 -0.000   -0.030 -0.119  0.000    0.156  0.671 -0.000
 H         -0.005 -0.001  0.000   -0.014 -0.003  0.000    0.022  0.005 -0.000
 H          0.000 -0.004  0.000    0.008  0.026 -0.000   -0.035 -0.132  0.000
 C         -0.000 -0.003  0.000   -0.002 -0.011  0.000   -0.009 -0.062  0.000
 C          0.000  0.001  0.000   -0.002  0.003 -0.000   -0.004  0.016 -0.000
 H          0.008  0.034  0.000    0.030  0.119 -0.000    0.156  0.671 -0.000
 H         -0.005 -0.001 -0.000    0.014  0.003  0.000    0.022  0.005 -0.000
 H          0.000 -0.004  0.000   -0.008 -0.026  0.000   -0.035 -0.132  0.000
 TransDip  -0.030  0.082 -0.000    0.000  0.000 -0.000   -0.079  0.035  0.000

 Mode:                52                     53                     54
 Frequency:      3467.35                3524.86                3524.89
 Force Cnst:      7.8036                 8.1665                 8.1673
 Red. Mass:       1.1017                 1.1156                 1.1157
 IR Active:          NO                     YES                    NO 
 IR Intens:        0.000                  0.273                  0.000
 Raman Active:       YES                    NO                     YES
 Raman Intens:    59.209                  0.000                123.730
 Depolar:          0.388                  0.000                  0.548
               X      Y      Z        X      Y      Z        X      Y      Z
 C         -0.002 -0.000 -0.000    0.000 -0.000  0.000    0.000 -0.000  0.000
 C         -0.003 -0.009 -0.000    0.000  0.000 -0.000    0.000  0.000 -0.000
 C          0.006 -0.005 -0.000    0.000 -0.000  0.000   -0.000  0.000 -0.000
 C          0.002  0.000  0.000    0.000 -0.000  0.000   -0.000  0.000  0.000
 C          0.003  0.009 -0.000    0.000  0.000  0.000   -0.000 -0.000  0.000
 C         -0.006  0.005  0.000    0.000 -0.000 -0.000    0.000 -0.000 -0.000
 H          0.033  0.095 -0.000   -0.000 -0.001 -0.000   -0.000 -0.001  0.000
 H         -0.052  0.058 -0.000   -0.004  0.003 -0.000    0.005 -0.005  0.000
 H         -0.033 -0.095  0.000   -0.000 -0.001  0.000    0.000  0.001 -0.000
 H          0.052 -0.058  0.000   -0.004  0.003  0.000   -0.005  0.005 -0.000
 C         -0.009 -0.061  0.000   -0.001 -0.008  0.000    0.001  0.008 -0.000
 C         -0.004  0.016 -0.000   -0.051 -0.047  0.000    0.051  0.047 -0.000
 H          0.153  0.662 -0.000    0.016  0.079 -0.000   -0.016 -0.079  0.000
 H          0.019  0.005 -0.000    0.494  0.100  0.000   -0.494 -0.100 -0.000
 H         -0.034 -0.129  0.000    0.112  0.471 -0.000   -0.112 -0.471  0.000
 C          0.009  0.061 -0.000   -0.001 -0.008  0.000   -0.001 -0.008  0.000
 C          0.004 -0.016  0.000   -0.051 -0.047  0.000   -0.051 -0.047  0.000
 H         -0.153 -0.662  0.000    0.016  0.079 -0.000    0.016  0.079 -0.000
 H         -0.019 -0.005  0.000    0.494  0.100  0.000    0.494  0.100  0.000
 H          0.034  0.129 -0.000    0.112  0.471 -0.000    0.112  0.471 -0.000
 TransDip  -0.000  0.000  0.000   -0.017  0.002 -0.000   -0.000  0.000  0.000

 STANDARD THERMODYNAMIC QUANTITIES AT   298.15 K  AND     1.00 ATM

   This Molecule has  2 Imaginary Frequencies
   Zero point vibrational energy:      111.881 kcal/mol

   Atom    1 Element C  Has Mass   12.00000
   Atom    2 Element C  Has Mass   12.00000
   Atom    3 Element C  Has Mass   12.00000
   Atom    4 Element C  Has Mass   12.00000
   Atom    5 Element C  Has Mass   12.00000
   Atom    6 Element C  Has Mass   12.00000
   Atom    7 Element H  Has Mass    1.00783
   Atom    8 Element H  Has Mass    1.00783
   Atom    9 Element H  Has Mass    1.00783
   Atom   10 Element H  Has Mass    1.00783
   Atom   11 Element C  Has Mass   12.00000
   Atom   12 Element C  Has Mass   12.00000
   Atom   13 Element H  Has Mass    1.00783
   Atom   14 Element H  Has Mass    1.00783
   Atom   15 Element H  Has Mass    1.00783
   Atom   16 Element C  Has Mass   12.00000
   Atom   17 Element C  Has Mass   12.00000
   Atom   18 Element H  Has Mass    1.00783
   Atom   19 Element H  Has Mass    1.00783
   Atom   20 Element H  Has Mass    1.00783
   Molecular Mass:   130.078300 amu
   Principal axes and moments of inertia in amu*Bohr^2:
                             1           2           3
    Eigenvalues --      390.97475  2553.65604  2944.63078
          X               0.99998    -0.00602    -0.00000
          Y               0.00602     0.99998     0.00000
          Z               0.00000    -0.00000     1.00000
   Rotational Symmetry Number is   2
   The Molecule is an Asymmetric Top
   Translational Enthalpy:        0.889 kcal/mol
   Rotational Enthalpy:           0.889 kcal/mol
   Vibrational Enthalpy:        114.611 kcal/mol
   gas constant (RT):             0.592 kcal/mol
   Translational Entropy:        40.502  cal/mol.K
   Rotational Entropy:           28.087  cal/mol.K
   Vibrational Entropy:          14.095  cal/mol.K

   Total Enthalpy:              116.981 kcal/mol
   Total Entropy:                82.684  cal/mol.K
Archival summary:
1\1\osmium\FREQ\ProcedureUnspecified\STO-3G\1010\eric\MonDec1700:03:112018MonDec1700:03:112018\0\\#,FREQ,ProcedureUnspecified,STO-3G,\\0,1\C\C,1,1.3949\H,2,1.09968,1,119.988\C,2,1.39471,1,119.999,3,-180,0\H,4,1.09966,2,120.011,1,180,0\C,4,1.39516,2,120.009,1,-0,0\C,6,1.3949,4,119.992,2,0,0\H,7,1.09968,6,119.988,4,180,0\C,7,1.39471,6,119.999,4,-0,0\H,9,1.09966,7,120.011,6,-180,0\C,1,1.54016,2,120.005,3,-0,0\H,11,1.09826,1,114.585,2,180,0\C,11,1.32592,1,122.697,2,0,0\H,13,1.09826,11,122.718,1,0,0\H,13,1.09827,11,122.716,1,180,0\C,6,1.54016,4,120.002,2,-180,0\H,16,1.09826,6,114.585,4,0,0\C,16,1.32592,6,122.697,4,-180,0\H,18,1.09826,16,122.718,6,-0,0\H,18,1.09827,16,122.716,6,-180,0\\\@

 Total job time:  178.75s(wall), 178.32s(cpu) 
 Mon Dec 17 00:03:11 2018

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