
                                 *****************
                                 * O   R   C   A *
                                 *****************

                                            #,                                       
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                                     ,,################,,,,,                         
                               ,,#################################,,                 
                          ,,##########################################,,             
                       ,#########################################, ''#####,          
                    ,#############################################,,   '####,        
                  ,##################################################,,,,####,       
                ,###########''''           ''''###############################       
              ,#####''   ,,,,##########,,,,          '''####'''          '####       
            ,##' ,,,,###########################,,,                        '##       
           ' ,,###''''                  '''############,,,                           
         ,,##''                                '''############,,,,        ,,,,,,###''
      ,#''                                            '''#######################'''  
     '                                                          ''''####''''         
             ,#######,   #######,   ,#######,      ##                                
            ,#'     '#,  ##    ##  ,#'     '#,    #''#        ######   ,####,        
            ##       ##  ##   ,#'  ##            #'  '#       #        #'  '#        
            ##       ##  #######   ##           ,######,      #####,   #    #        
            '#,     ,#'  ##    ##  '#,     ,#' ,#      #,         ##   #,  ,#        
             '#######'   ##     ##  '#######'  #'      '#     #####' # '####'        



                  #######################################################
                  #                        -***-                        #
                  #          Department of theory and spectroscopy      #
                  #    Directorship and core code : Frank Neese         #
                  #        Max Planck Institute fuer Kohlenforschung    #
                  #                Kaiser Wilhelm Platz 1               #
                  #                 D-45470 Muelheim/Ruhr               #
                  #                      Germany                        #
                  #                                                     #
                  #                  All rights reserved                #
                  #                        -***-                        #
                  #######################################################


                         Program Version 5.0.3 -  RELEASE  -


 With contributions from (in alphabetic order):
   Daniel Aravena         : Magnetic Suceptibility
   Michael Atanasov       : Ab Initio Ligand Field Theory (pilot matlab implementation)
   Alexander A. Auer      : GIAO ZORA, VPT2 properties, NMR spectrum
   Ute Becker             : Parallelization
   Giovanni Bistoni       : ED, misc. LED, open-shell LED, HFLD
   Martin Brehm           : Molecular dynamics
   Dmytro Bykov           : SCF Hessian
   Vijay G. Chilkuri      : MRCI spin determinant printing, contributions to CSF-ICE
   Dipayan Datta          : RHF DLPNO-CCSD density
   Achintya Kumar Dutta   : EOM-CC, STEOM-CC
   Dmitry Ganyushin       : Spin-Orbit,Spin-Spin,Magnetic field MRCI
   Miquel Garcia          : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme
   Yang Guo               : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
   Andreas Hansen         : Spin unrestricted coupled pair/coupled cluster methods
   Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals
   Lee Huntington         : MR-EOM, pCC
   Robert Izsak           : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
   Marcus Kettner         : VPT2
   Christian Kollmar      : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K
   Simone Kossmann        : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
   Martin Krupicka        : Initial AUTO-CI
   Lucas Lang             : DCDCAS
   Marvin Lechner         : AUTO-CI (C++ implementation), FIC-MRCC
   Dagmar Lenk            : GEPOL surface, SMD
   Dimitrios Liakos       : Extrapolation schemes; Compound Job, initial MDCI parallelization
   Dimitrios Manganas     : Further ROCIS development; embedding schemes
   Dimitrios Pantazis     : SARC Basis sets
   Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
   Taras Petrenko         : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
   Peter Pinski           : DLPNO-MP2, DLPNO-MP2 Gradient
   Christoph Reimann      : Effective Core Potentials
   Marius Retegan         : Local ZFS, SOC
   Christoph Riplinger    : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
   Tobias Risthaus        : Range-separated hybrids, TD-DFT gradient, RPA, STAB
   Michael Roemelt        : Original ROCIS implementation
   Masaaki Saitow         : Open-shell DLPNO-CCSD energy and density
   Barbara Sandhoefer     : DKH picture change effects
   Avijit Sen             : IP-ROCIS
   Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
   Bernardo de Souza      : ESD, SOC TD-DFT
   Georgi Stoychev        : AutoAux, RI-MP2 NMR, DLPNO-MP2 response
   Willem Van den Heuvel  : Paramagnetic NMR
   Boris Wezisla          : Elementary symmetry handling
   Frank Wennmohs         : Technical directorship


 We gratefully acknowledge several colleagues who have allowed us to
 interface, adapt or use parts of their codes:
   Stefan Grimme, W. Hujo, H. Kruse, P. Pracht,  : VdW corrections, initial TS optimization,
                  C. Bannwarth, S. Ehlert          DFT functionals, gCP, sTDA/sTD-DF
   Ed Valeev, F. Pavosevic, A. Kumar             : LibInt (2-el integral package), F12 methods
   Garnet Chan, S. Sharma, J. Yang, R. Olivares  : DMRG
   Ulf Ekstrom                                   : XCFun DFT Library
   Mihaly Kallay                                 : mrcc  (arbitrary order and MRCC methods)
   Jiri Pittner, Ondrej Demel                    : Mk-CCSD
   Frank Weinhold                                : gennbo (NPA and NBO analysis)
   Christopher J. Cramer and Donald G. Truhlar   : smd solvation model
   Lars Goerigk                                  : TD-DFT with DH, B97 family of functionals
   V. Asgeirsson, H. Jonsson                     : NEB implementation
   FAccTs GmbH                                   : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT
                                                   MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM,
                                                   LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT,
                                                   nearIR, NL-DFT gradient (VV10), updates on ESD,
                                                   ML-optimized integration grids
   S Lehtola, MJT Oliveira, MAL Marques          : LibXC Library
   Liviu Ungur et al                             : ANISO software


 Your calculation uses the libint2 library for the computation of 2-el integrals
 For citations please refer to: http://libint.valeyev.net

 Your ORCA version has been built with support for libXC version: 5.1.0
 For citations please refer to: https://tddft.org/programs/libxc/

 This ORCA versions uses:
   CBLAS   interface :  Fast vector & matrix operations
   LAPACKE interface :  Fast linear algebra routines
   SCALAPACK package :  Parallel linear algebra routines
   Shared memory     :  Shared parallel matrices
   BLAS/LAPACK       :  OpenBLAS 0.3.15  USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED
        Core in use  :  SkylakeX
   Copyright (c) 2011-2014, The OpenBLAS Project


================================================================================

----- Orbital basis set information -----
Your calculation utilizes the basis: def2-TZVP
   F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).

----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
   F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).

----- AuxC basis set information -----
Your calculation utilizes the auxiliary basis: def2-TZVP/C
  H-La, Hf-Rn : A. Hellweg, C. Hattig, S. Hofener and W. Klopper, Theor. Chem. Acc. 117, 587 (2007).
        Ce-Lu : J. Chmela and M. E. Harding, Mol. Phys. (2018).

================================================================================
                                        WARNINGS
                       Please study these warnings very carefully!
================================================================================


WARNING: The frozen-core approximation for MP2-gradient calculations is turned on by default.

WARNING: Post HF methods need fully converged wavefunctions
  ===> : Setting SCFConvForced true
         You can overwrite this default with %scf ConvForced false 


INFO   : the flag for use of the SHARK integral package has been found!

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  14.06  14.02  17.54  #1
| 14>   C  14.52  13.43  16.2  #2
| 15>   C  14.95  14.51  15.28  #3
| 16>   C  15.11  15.78  16.01  #4
| 17>   C  14.61  15.38  17.53  #5
| 18>   H  14.63  13.39  18.25  #6
| 19>   H  13  14  17.73  #7
| 20>   H  13.73  12.86  15.68  #8
| 21>   H  15.29  12.7  16.32  #9
| 22>   H  14.39  14.67  14.29  #10
| 23>   H  15.9  14.15  14.82  #11
| 24>   H  14.46  16.53  15.49  #12
| 25>   H  16.11  16.11  15.85  #13
| 26>   H  13.84  16.11  17.83  #14
| 27>   H  15.52  15.45  18.13  #15
| 28>   C  13.59  20.27  14.85  #16
| 29>   C  14.94  19.7  14.56  #17
| 30>   C  16.02  20.81  14.89  #18
| 31>   C  15.35  21.69  15.93  #19
| 32>   C  13.89  21.48  15.84  #20
| 33>   H  12.96  19.58  15.44  #21
| 34>   H  13.03  20.6  14.04  #22
| 35>   H  15.08  19.51  13.53  #23
| 36>   H  15.18  18.79  15.06  #24
| 37>   H  16.28  21.39  13.96  #25
| 38>   H  16.98  20.46  15.29  #26
| 39>   H  15.55  22.76  15.79  #27
| 40>   H  15.59  21.35  16.95  #28
| 41>   H  13.45  22.46  15.45  #29
| 42>   H  13.57  21.33  16.87  #30
| 43>   C  12.35  12.77  21.93  #31
| 44>   C  10.87  13.28  22.01  #32
| 45>   C  10.81  14.4  20.89  #33
| 46>   C  12.26  14.81  20.49  #34
| 47>   C  13.21  13.85  21.23  #35
| 48>   H  12.35  11.78  21.42  #36
| 49>   H  12.7  12.62  22.96  #37
| 50>   H  10.67  13.75  23  #38
| 51>   H  10.19  12.43  21.8  #39
| 52>   H  10.43  15.33  21.39  #40
| 53>   H  10.17  14.16  19.99  #41
| 54>   H  12.45  15.84  20.96  #42
| 55>   H  12.4  14.83  19.41  #43
| 56>   H  13.78  14.41  21.89  #44
| 57>   H  13.98  13.49  20.62  #45
| 58>   C  16.75  11.14  19.78  #46
| 59>   C  15.41  10.39  19.83  #47
| 60>   C  15.48  9.52  18.55  #48
| 61>   C  16.76  9.86  17.69  #49
| 62>   C  17.61  10.75  18.61  #50
| 63>   H  17.26  11.1  20.79  #51
| 64>   H  16.5  12.19  19.57  #52
| 65>   H  14.61  11.13  19.83  #53
| 66>   H  15.19  9.86  20.76  #54
| 67>   H  14.56  9.8  17.94  #55
| 68>   H  15.39  8.48  18.74  #56
| 69>   H  16.48  10.36  16.78  #57
| 70>   H  17.25  8.94  17.35  #58
| 71>   H  17.83  11.73  18.19  #59
| 72>   H  18.51  10.24  18.97  #60
| 73>   C  14.04  10.31  15.1  #61
| 74>   C  14.67  8.94  15.04  #62
| 75>   C  13.87  8.1  14.09  #63
| 76>   C  12.52  8.84  13.91  #64
| 77>   C  12.55  10.22  14.62  #65
| 78>   H  14.63  11.05  14.65  #66
| 79>   H  13.93  10.46  16.18  #67
| 80>   H  14.54  8.51  16.03  #68
| 81>   H  15.7  8.81  14.73  #69
| 82>   H  13.8  7.05  14.19  #70
| 83>   H  14.34  8.32  13.13  #71
| 84>   H  11.75  8.16  14.28  #72
| 85>   H  12.33  8.85  12.9  #73
| 86>   H  11.82  10.35  15.48  #74
| 87>   H  12.36  11.04  13.92  #75
| 88>   C  11.59  10.32  18.84  #76
| 89>   C  10.53  9.42  18.13  #77
| 90>   C  9.39  10.38  17.74  #78
| 91>   C  9.93  11.85  17.85  #79
| 92>   C  11.31  11.8  18.41  #80
| 93>   H  12.56  10.06  18.46  #81
| 94>   H  11.59  10.16  19.92  #82
| 95>   H  10.21  8.65  18.82  #83
| 96>   H  11  8.93  17.31  #84
| 97>   H  8.57  10.26  18.43  #85
| 98>   H  9  10.2  16.72  #86
| 99>   H  9.41  12.58  18.53  #87
|100>   H  9.94  12.45  16.97  #88
|101>   H  11.25  12.32  19.37  #89
|102>   H  12.16  12.14  17.85  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

                     *******************************
                     * Energy+Gradient Calculation *
                     *******************************

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     14.060000   14.020000   17.540000
  C     14.520000   13.430000   16.200000
  C     14.950000   14.510000   15.280000
  C     15.110000   15.780000   16.010000
  C     14.610000   15.380000   17.530000
  H     14.630000   13.390000   18.250000
  H     13.000000   14.000000   17.730000
  H     13.730000   12.860000   15.680000
  H     15.290000   12.700000   16.320000
  H     14.390000   14.670000   14.290000
  H     15.900000   14.150000   14.820000
  H     14.460000   16.530000   15.490000
  H     16.110000   16.110000   15.850000
  H     13.840000   16.110000   17.830000
  H     15.520000   15.450000   18.130000
  C     13.590000   20.270000   14.850000
  C     14.940000   19.700000   14.560000
  C     16.020000   20.810000   14.890000
  C     15.350000   21.690000   15.930000
  C     13.890000   21.480000   15.840000
  H     12.960000   19.580000   15.440000
  H     13.030000   20.600000   14.040000
  H     15.080000   19.510000   13.530000
  H     15.180000   18.790000   15.060000
  H     16.280000   21.390000   13.960000
  H     16.980000   20.460000   15.290000
  H     15.550000   22.760000   15.790000
  H     15.590000   21.350000   16.950000
  H     13.450000   22.460000   15.450000
  H     13.570000   21.330000   16.870000
  C     12.350000   12.770000   21.930000
  C     10.870000   13.280000   22.010000
  C     10.810000   14.400000   20.890000
  C     12.260000   14.810000   20.490000
  C     13.210000   13.850000   21.230000
  H     12.350000   11.780000   21.420000
  H     12.700000   12.620000   22.960000
  H     10.670000   13.750000   23.000000
  H     10.190000   12.430000   21.800000
  H     10.430000   15.330000   21.390000
  H     10.170000   14.160000   19.990000
  H     12.450000   15.840000   20.960000
  H     12.400000   14.830000   19.410000
  H     13.780000   14.410000   21.890000
  H     13.980000   13.490000   20.620000
  C     16.750000   11.140000   19.780000
  C     15.410000   10.390000   19.830000
  C     15.480000    9.520000   18.550000
  C     16.760000    9.860000   17.690000
  C     17.610000   10.750000   18.610000
  H     17.260000   11.100000   20.790000
  H     16.500000   12.190000   19.570000
  H     14.610000   11.130000   19.830000
  H     15.190000    9.860000   20.760000
  H     14.560000    9.800000   17.940000
  H     15.390000    8.480000   18.740000
  H     16.480000   10.360000   16.780000
  H     17.250000    8.940000   17.350000
  H     17.830000   11.730000   18.190000
  H     18.510000   10.240000   18.970000
  C     14.040000   10.310000   15.100000
  C     14.670000    8.940000   15.040000
  C     13.870000    8.100000   14.090000
  C     12.520000    8.840000   13.910000
  C     12.550000   10.220000   14.620000
  H     14.630000   11.050000   14.650000
  H     13.930000   10.460000   16.180000
  H     14.540000    8.510000   16.030000
  H     15.700000    8.810000   14.730000
  H     13.800000    7.050000   14.190000
  H     14.340000    8.320000   13.130000
  H     11.750000    8.160000   14.280000
  H     12.330000    8.850000   12.900000
  H     11.820000   10.350000   15.480000
  H     12.360000   11.040000   13.920000
  C     11.590000   10.320000   18.840000
  C     10.530000    9.420000   18.130000
  C      9.390000   10.380000   17.740000
  C      9.930000   11.850000   17.850000
  C     11.310000   11.800000   18.410000
  H     12.560000   10.060000   18.460000
  H     11.590000   10.160000   19.920000
  H     10.210000    8.650000   18.820000
  H     11.000000    8.930000   17.310000
  H      8.570000   10.260000   18.430000
  H      9.000000   10.200000   16.720000
  H      9.410000   12.580000   18.530000
  H      9.940000   12.450000   16.970000
  H     11.250000   12.320000   19.370000
  H     12.160000   12.140000   17.850000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   26.569549   26.493960   33.145796
   1 C     6.0000    0    12.011   27.438823   25.379022   30.613563
   2 C     6.0000    0    12.011   28.251406   27.419926   28.875015
   3 C     6.0000    0    12.011   28.553762   29.819878   30.254515
   4 C     6.0000    0    12.011   27.608899   29.063988   33.126899
   5 H     1.0000    0     1.008   27.646693   25.303433   34.487502
   6 H     1.0000    0     1.008   24.566440   26.456166   33.504844
   7 H     1.0000    0     1.008   25.945940   24.301878   29.630906
   8 H     1.0000    0     1.008   28.893913   23.999522   30.840331
   9 H     1.0000    0     1.008   27.193159   27.722282   27.004186
  10 H     1.0000    0     1.008   30.046646   26.739625   28.005741
  11 H     1.0000    0     1.008   27.325440   31.237173   29.271858
  12 H     1.0000    0     1.008   30.443488   30.443488   29.952159
  13 H     1.0000    0     1.008   26.153810   30.443488   33.693817
  14 H     1.0000    0     1.008   29.328550   29.196269   34.260735
  15 C     6.0000    0    12.011   25.681378   38.304749   28.062433
  16 C     6.0000    0    12.011   28.232508   37.227605   27.514413
  17 C     6.0000    0    12.011   30.273413   39.325201   28.138022
  18 C     6.0000    0    12.011   29.007296   40.988160   30.103337
  19 C     6.0000    0    12.011   26.248296   40.591317   29.933262
  20 H     1.0000    0     1.008   24.490851   37.000838   29.177372
  21 H     1.0000    0     1.008   24.623132   38.928358   26.531755
  22 H     1.0000    0     1.008   28.497070   36.868557   25.567995
  23 H     1.0000    0     1.008   28.686043   35.507954   28.459276
  24 H     1.0000    0     1.008   30.764741   40.421242   26.380577
  25 H     1.0000    0     1.008   32.087550   38.663797   28.893913
  26 H     1.0000    0     1.008   29.385241   43.010167   29.838776
  27 H     1.0000    0     1.008   29.460830   40.345653   32.030858
  28 H     1.0000    0     1.008   25.416817   42.443249   29.196269
  29 H     1.0000    0     1.008   25.643584   40.307858   31.879680
  30 C     6.0000    0    12.011   23.338118   24.131803   41.441694
  31 C     6.0000    0    12.011   20.541323   25.095563   41.592872
  32 C     6.0000    0    12.011   20.427940   27.212056   39.476379
  33 C     6.0000    0    12.011   23.168042   27.986844   38.720488
  34 C     6.0000    0    12.011   24.963282   26.172707   40.118886
  35 H     1.0000    0     1.008   23.338118   22.260974   40.477934
  36 H     1.0000    0     1.008   23.999522   23.848344   43.388112
  37 H     1.0000    0     1.008   20.163378   25.983734   43.463701
  38 H     1.0000    0     1.008   19.256309   23.489296   41.196030
  39 H     1.0000    0     1.008   19.709844   28.969502   40.421242
  40 H     1.0000    0     1.008   19.218515   26.758522   37.775625
  41 H     1.0000    0     1.008   23.527090   29.933262   39.608660
  42 H     1.0000    0     1.008   23.432604   28.024639   36.679584
  43 H     1.0000    0     1.008   26.040426   27.230954   41.366105
  44 H     1.0000    0     1.008   26.418371   25.492406   38.966153
  45 C     6.0000    0    12.011   31.652913   21.051549   37.378783
  46 C     6.0000    0    12.011   29.120680   19.634255   37.473269
  47 C     6.0000    0    12.011   29.252961   17.990193   35.054420
  48 C     6.0000    0    12.011   31.671810   18.632700   33.429255
  49 C     6.0000    0    12.011   33.278077   20.314556   35.167803
  50 H     1.0000    0     1.008   32.616673   20.975960   39.287406
  51 H     1.0000    0     1.008   31.180481   23.035762   36.981940
  52 H     1.0000    0     1.008   27.608899   21.032652   37.473269
  53 H     1.0000    0     1.008   28.704940   18.632700   39.230715
  54 H     1.0000    0     1.008   27.514413   18.519316   33.901687
  55 H     1.0000    0     1.008   29.082885   16.024878   35.413468
  56 H     1.0000    0     1.008   31.142687   19.577563   31.709605
  57 H     1.0000    0     1.008   32.597776   16.894152   32.786748
  58 H     1.0000    0     1.008   33.693817   22.166488   34.374118
  59 H     1.0000    0     1.008   34.978831   19.350796   35.848105
  60 C     6.0000    0    12.011   26.531755   19.483076   28.534865
  61 C     6.0000    0    12.011   27.722282   16.894152   28.421481
  62 C     6.0000    0    12.011   26.210501   15.306782   26.626241
  63 C     6.0000    0    12.011   23.659371   16.705179   26.286091
  64 C     6.0000    0    12.011   23.716063   19.313001   27.627796
  65 H     1.0000    0     1.008   27.646693   20.881474   27.684488
  66 H     1.0000    0     1.008   26.323885   19.766535   30.575769
  67 H     1.0000    0     1.008   27.476618   16.081569   30.292310
  68 H     1.0000    0     1.008   29.668700   16.648487   27.835666
  69 H     1.0000    0     1.008   26.078221   13.322569   26.815214
  70 H     1.0000    0     1.008   27.098673   15.722521   24.812104
  71 H     1.0000    0     1.008   22.204282   15.420165   26.985289
  72 H     1.0000    0     1.008   23.300323   16.724076   24.377467
  73 H     1.0000    0     1.008   22.336563   19.558665   29.252961
  74 H     1.0000    0     1.008   23.357015   20.862577   26.304988
  75 C     6.0000    0    12.011   21.901926   19.501974   35.602440
  76 C     6.0000    0    12.011   19.898816   17.801220   34.260735
  77 C     6.0000    0    12.011   17.744528   19.615357   33.523742
  78 C     6.0000    0    12.011   18.764981   22.393255   33.731611
  79 C     6.0000    0    12.011   21.372803   22.298768   34.789858
  80 H     1.0000    0     1.008   23.734960   19.010645   34.884344
  81 H     1.0000    0     1.008   21.901926   19.199618   37.643345
  82 H     1.0000    0     1.008   19.294104   16.346131   35.564646
  83 H     1.0000    0     1.008   20.786987   16.875254   32.711159
  84 H     1.0000    0     1.008   16.194953   19.388590   34.827653
  85 H     1.0000    0     1.008   17.007535   19.275207   31.596221
  86 H     1.0000    0     1.008   17.782323   23.772755   35.016625
  87 H     1.0000    0     1.008   18.783878   23.527090   32.068652
  88 H     1.0000    0     1.008   21.259419   23.281426   36.603995
  89 H     1.0000    0     1.008   22.979070   22.941275   33.731611

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.534698667491     0.00000000     0.00000000
 C      2   1   0     1.482464164828   110.40943826     0.00000000
 C      3   2   1     1.473567100610   110.60555510    13.20708743
 C      1   2   3     1.467037831823   103.77251871   343.18491402
 H      1   2   3     1.107203684965   100.76901030   229.49679928
 H      1   2   3     1.077079384261   116.22295775   107.61048975
 H      2   1   3     1.104264461078   113.27658379   240.10329500
 H      2   1   3     1.067801479677   112.38561477   124.54738352
 H      3   2   1     1.148607853012   119.66699539   242.16305479
 H      3   2   1     1.115212984142   105.53901059   135.69175442
 H      4   3   2     1.120446339634   106.49911876   235.56907725
 H      4   3   2     1.065129100156   107.13025851   123.03164414
 H      5   1   2     1.102633211907   110.49254749   132.79146370
 H      5   1   2     1.092245393673   111.59346179   259.34728274
 C     12   4   3     3.892826736447   148.10838436   198.21500952
 C     16  12   4     1.493820605026    57.54434121    58.34547804
 C     17  16  12     1.583477186448   107.96540852   215.64225434
 C     18  17  16     1.518189711466   104.36419670    25.82034838
 C     19  18  17     1.477768588108   108.17490059   339.75252505
 H     16  12   4     1.105033936130    55.92579524   251.24896413
 H     16  12   4     1.038556690797   123.64223299   161.49632269
 H     17  16  12     1.056692954457   112.18332576   101.85503900
 H     17  16  12     1.065692263273   115.99334138   339.98723101
 H     18  17  16     1.126454615153   110.26115335   265.78524882
 H     18  17  16     1.097314904665   116.68432847   145.81186301
 H     19  18  17     1.097497152616   113.41006652   219.84380779
 H     19  18  17     1.101635148314   111.05258503    92.28727294
 H     20  19  18     1.142847321386   106.21844229   247.70760172
 H     20  19  18     1.088944443027   104.61354023   132.32885558
 C      6   1   2     4.373236787552   110.60202590   213.05319340
 C     31   6   1     1.567450158697   119.28050815     6.86967573
 C     32  31   6     1.585055204086   103.27257405   338.03552258
 C     33  32  31     1.559038165024   109.38466634   343.85396521
 C     34  33  32     1.540032467190   106.64908635     6.22177579
 H     31   6   1     1.113642671596    74.96962812   109.61051904
 H     31   6   1     1.098134782256   129.97624670   210.63287915
 H     32  31   6     1.114001795331   110.61873473   221.71664844
 H     32  31   6     1.108602724153   108.66440591    97.82943833
 H     33  32  31     1.122185367932   106.47361586   234.12019762
 H     33  32  31     1.130132735567   115.72757006   111.77820688
 H     34  33  32     1.147998257838   106.54931929   254.35323537
 H     34  33  32     1.089219904335   112.25741432   131.89785146
 H     35  34  33     1.036387958247   107.96553821   243.83598018
 H     35  34  33     1.046231331972   112.85105024   135.74325834
 C      6   1   2     3.449318773323   166.41182384     6.50375185
 C     46   6   1     1.536424420530    78.27675967   258.17847397
 C     47  46   6     1.549257886861   101.99518006    94.18108509
 C     48  47  46     1.579113675452   111.44894854   354.20988006
 C     46   6   1     1.503529181626   100.11258658    10.22949073
 H     46   6   1     1.132166065558   134.07590081   151.21295680
 H     46   6   1     1.099590832992    32.07717456   109.06964811
 H     47  46   6     1.089770618066   107.98551247   333.21774865
 H     47  46   6     1.092794582710   116.10546334   221.40140618
 H     48  47  46     1.138815173766   105.54403154   237.13262006
 H     48  47  46     1.061037228376   113.49347001   122.00327681
 H     49  48  47     1.075406899736   110.48132158   249.99231547
 H     49  48  47     1.096403210502   110.51660966   135.28517163
 H     50  46   6     1.088668912021   100.50386632    46.51490726
 H     50  46   6     1.095308175812   109.57300635   164.93873806
 C      8   2   1     2.633438816453   121.28689718   239.82165733
 C     61   8   2     1.509105695437   159.54681381     3.93807425
 C     62  61   8     1.499366532906   108.12215645   189.25058488
 C     63  62  61     1.550000000000   105.71330847   343.37456687
 C     64  63  62     1.552224210609   110.76258977     6.56602939
 H     61   8   2     1.047950380505    58.47190092   293.76107058
 H     61   8   2     1.095901455424    68.81372746    69.79322884
 H     62  61   8     1.087152243248   105.83954658    74.93446291
 H     62  61   8     1.083466658463   121.14232766   310.30300277
 H     63  62  61     1.057071426158   122.13271359   208.85284038
 H     63  62  61     1.091283647820   102.39436100    87.83881737
 H     64  63  62     1.091879114188   106.11300901   241.92058290
 H     64  63  62     1.027764564480   106.24709909   133.83402363
 H     65  64  63     1.135517503168   115.83507642   243.75618352
 H     65  64  63     1.094760247725   111.72120850   121.34078482
 C     36  31   6     3.060326779937   144.11401040   302.26256834
 C     76  36  31     1.561313549547   145.78937243   261.15268849
 C     77  76  36     1.540551849176   104.96958439    77.91565103
 C     78  77  76     1.569904455691   108.13297940    15.30249777
 C     79  78  77     1.490134222142   108.26791156   354.92658261
 H     76  36  31     1.073731810090   100.92553556   112.88037099
 H     76  36  31     1.091787525116    40.17915628   218.42711848
 H     77  76  36     1.082312339392   108.71857539   317.09126176
 H     77  76  36     1.064612605599   108.41198974   200.98104518
 H     78  77  76     1.078378412247   109.35179390   257.07797159
 H     78  77  76     1.106752004742   113.12417810   137.08305977
 H     79  78  77     1.125033332840   119.40254406   237.85003496
 H     79  78  77     1.065129100156   118.21647858   119.00839429
 H     80  79  78     1.093434954627   105.25824417   243.73197948
 H     80  79  78     1.073172865852   121.78765955   117.07683878

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.900160179653     0.00000000     0.00000000
 C      2   1   0     2.801451274878   110.40943826     0.00000000
 C      3   2   1     2.784638260109   110.60555510    13.20708743
 C      1   2   3     2.772299730247   103.77251871   343.18491402
 H      1   2   3     2.092311739052   100.76901030   229.49679928
 H      1   2   3     2.035385060746   116.22295775   107.61048975
 H      2   1   3     2.086757410860   113.27658379   240.10329500
 H      2   1   3     2.017852361985   112.38561477   124.54738352
 H      3   2   1     2.170554277463   119.66699539   242.16305479
 H      3   2   1     2.107447121022   105.53901059   135.69175442
 H      4   3   2     2.117336729663   106.49911876   235.56907725
 H      4   3   2     2.012802296566   107.13025851   123.03164414
 H      5   1   2     2.083674796670   110.49254749   132.79146370
 H      5   1   2     2.064044665079   111.59346179   259.34728274
 C     12   4   3     7.356376418692   148.10838436   198.21500952
 C     16  12   4     2.822911836708    57.54434121    58.34547804
 C     17  16  12     2.992338221698   107.96540852   215.64225434
 C     18  17  16     2.868962774007   104.36419670    25.82034838
 C     19  18  17     2.792577920836   108.17490059   339.75252505
 H     16  12   4     2.088211507976    55.92579524   251.24896413
 H     16  12   4     1.962587720159   123.64223299   161.49632269
 H     17  16  12     1.996860291569   112.18332576   101.85503900
 H     17  16  12     2.013866520625   115.99334138   339.98723101
 H     18  17  16     2.128690724931   110.26115335   265.78524882
 H     18  17  16     2.073624652487   116.68432847   145.81186301
 H     19  18  17     2.073969051202   113.41006652   219.84380779
 H     19  18  17     2.081788729814   111.05258503    92.28727294
 H     20  19  18     2.159668450306   106.21844229   247.70760172
 H     20  19  18     2.057806772377   104.61354023   132.32885558
 C      6   1   2     8.264219847263   110.60202590   213.05319340
 C     31   6   1     2.962051528509   119.28050815     6.86967573
 C     32  31   6     2.995320242869   103.27257405   338.03552258
 C     33  32  31     2.946155164226   109.38466634   343.85396521
 C     34  33  32     2.910239600337   106.64908635     6.22177579
 H     31   6   1     2.104479660365    74.96962812   109.61051904
 H     31   6   1     2.075173996597   129.97624670   210.63287915
 H     32  31   6     2.105158305872   110.61873473   221.71664844
 H     32  31   6     2.094955539969   108.66440591    97.82943833
 H     33  32  31     2.120623016885   106.47361586   234.12019762
 H     33  32  31     2.135641365201   115.72757006   111.77820688
 H     34  33  32     2.169402309533   106.54931929   254.35323537
 H     34  33  32     2.058327318809   112.25741432   131.89785146
 H     35  34  33     1.958489409581   107.96553821   243.83598018
 H     35  34  33     1.977090690155   112.85105024   135.74325834
 C      6   1   2     6.518267830174   166.41182384     6.50375185
 C     46   6   1     2.903421380270    78.27675967   258.17847397
 C     47  46   6     2.927673116984   101.99518006    94.18108509
 C     48  47  46     2.984092380934   111.44894854   354.20988006
 C     46   6   1     2.841258387631   100.11258658    10.22949073
 H     46   6   1     2.139483802023   134.07590081   151.21295680
 H     46   6   1     2.077925533725    32.07717456   109.06964811
 H     47  46   6     2.059368016939   107.98551247   333.21774865
 H     47  46   6     2.065082481954   116.10546334   221.40140618
 H     48  47  46     2.152048795572   105.54403154   237.13262006
 H     48  47  46     2.005069779526   113.49347001   122.00327681
 H     49  48  47     2.032224523031   110.48132158   249.99231547
 H     49  48  47     2.071901800202   110.51660966   135.28517163
 H     50  46   6     2.057286094233   100.50386632    46.51490726
 H     50  46   6     2.069832484529   109.57300635   164.93873806
 C      8   2   1     4.976478153533   121.28689718   239.82165733
 C     61   8   2     2.851796471516   159.54681381     3.93807425
 C     62  61   8     2.833392121560   108.12215645   189.25058488
 C     63  62  61     2.929075507578   105.71330847   343.37456687
 C     64  63  62     2.933278656493   110.76258977     6.56602939
 H     61   8   2     1.980339221093    58.47190092   293.76107058
 H     61   8   2     2.070953620517    68.81372746    69.79322884
 H     62  61   8     2.054420005618   105.83954658    74.93446291
 H     62  61   8     2.047455259729   121.14232766   310.30300277
 H     63  62  61     1.997575499432   122.13271359   208.85284038
 H     63  62  61     2.062227228807   102.39436100    87.83881737
 H     64  63  62     2.063352497164   106.11300901   241.92058290
 H     64  63  62     1.942193557015   106.24709909   133.83402363
 H     65  64  63     2.145817101261   115.83507642   243.75618352
 H     65  64  63     2.068797050505   111.72120850   121.34078482
 C     36  31   6     5.783179494386   144.11401040   302.26256834
 C     76  36  31     2.950455017825   145.78937243   261.15268849
 C     77  76  36     2.911221090049   104.96958439    77.91565103
 C     78  77  76     2.966689477680   108.13297940    15.30249777
 C     79  78  77     2.815945582633   108.26791156   354.92658261
 H     76  36  31     2.029059062350   100.92553556   112.88037099
 H     76  36  31     2.063179418902    40.17915628   218.42711848
 H     77  76  36     2.045273912814   108.71857539   317.09126176
 H     77  76  36     2.011826263302   108.41198974   200.98104518
 H     78  77  76     2.037839867879   109.35179390   257.07797159
 H     78  77  76     2.091458187130   113.12417810   137.08305977
 H     79  78  77     2.126004890599   119.40254406   237.85003496
 H     79  78  77     2.012802296566   118.21647858   119.00839429
 H     80  79  78     2.066292609502   105.25824417   243.73197948
 H     80  79  78     2.028002810815   121.78765955   117.07683878

---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms

 Group   1 Type C   : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
 Group   2 Type H   : 5s1p contracted to 3s1p pattern {311/1}

Atom   0C    basis set group =>   1
Atom   1C    basis set group =>   1
Atom   2C    basis set group =>   1
Atom   3C    basis set group =>   1
Atom   4C    basis set group =>   1
Atom   5H    basis set group =>   2
Atom   6H    basis set group =>   2
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9H    basis set group =>   2
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12H    basis set group =>   2
Atom  13H    basis set group =>   2
Atom  14H    basis set group =>   2
Atom  15C    basis set group =>   1
Atom  16C    basis set group =>   1
Atom  17C    basis set group =>   1
Atom  18C    basis set group =>   1
Atom  19C    basis set group =>   1
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22H    basis set group =>   2
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25H    basis set group =>   2
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28H    basis set group =>   2
Atom  29H    basis set group =>   2
Atom  30C    basis set group =>   1
Atom  31C    basis set group =>   1
Atom  32C    basis set group =>   1
Atom  33C    basis set group =>   1
Atom  34C    basis set group =>   1
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37H    basis set group =>   2
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40H    basis set group =>   2
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43H    basis set group =>   2
Atom  44H    basis set group =>   2
Atom  45C    basis set group =>   1
Atom  46C    basis set group =>   1
Atom  47C    basis set group =>   1
Atom  48C    basis set group =>   1
Atom  49C    basis set group =>   1
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52H    basis set group =>   2
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55H    basis set group =>   2
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58H    basis set group =>   2
Atom  59H    basis set group =>   2
Atom  60C    basis set group =>   1
Atom  61C    basis set group =>   1
Atom  62C    basis set group =>   1
Atom  63C    basis set group =>   1
Atom  64C    basis set group =>   1
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67H    basis set group =>   2
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70H    basis set group =>   2
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73H    basis set group =>   2
Atom  74H    basis set group =>   2
Atom  75C    basis set group =>   1
Atom  76C    basis set group =>   1
Atom  77C    basis set group =>   1
Atom  78C    basis set group =>   1
Atom  79C    basis set group =>   1
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82H    basis set group =>   2
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85H    basis set group =>   2
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88H    basis set group =>   2
Atom  89H    basis set group =>   2

-------------------------
BASIS SET IN INPUT FORMAT
-------------------------

 # Basis set for element : H 
 NewGTO H 
 S 3 
   1      34.0613410000      0.0254393072
   2       5.1235746000      0.1900859489
   3       1.1646626000      0.8524411301
 S 1 
   1       0.3272304100      1.0000000000
 S 1 
   1       0.1030724100      1.0000000000
 P 1 
   1       0.8000000000      1.0000000000
  end;

 # Basis set for element : C 
 NewGTO C 
 S 6 
   1   13575.3496820000      0.0006064549
   2    2035.2333680000      0.0046979088
   3     463.2256235900      0.0243324776
   4     131.2001959800      0.0973999683
   5      42.8530158910      0.3019558425
   6      15.5841857660      0.6623360915
 S 2 
   1       6.2067138508      0.6559530854
   2       2.5764896527      0.3758563329
 S 1 
   1       0.5769633942      1.0000000000
 S 1 
   1       0.2297283136      1.0000000000
 S 1 
   1       0.0951644400      1.0000000000
 P 4 
   1      34.6972322440      0.0113272200
   2       7.9582622826      0.0761696592
   3       2.3780826883      0.3019225220
   4       0.8143320818      0.7278502735
 P 1 
   1       0.2888754725      1.0000000000
 P 1 
   1       0.1005682367      1.0000000000
 D 1 
   1       1.0970000000      1.0000000000
 D 1 
   1       0.3180000000      1.0000000000
 F 1 
   1       0.7610000000      1.0000000000
  end;

---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms

 Group   1 Type C   : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
 Group   2 Type H   : 5s2p1d contracted to 3s1p1d pattern {311/2/1}

Atom   0C    basis set group =>   1
Atom   1C    basis set group =>   1
Atom   2C    basis set group =>   1
Atom   3C    basis set group =>   1
Atom   4C    basis set group =>   1
Atom   5H    basis set group =>   2
Atom   6H    basis set group =>   2
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9H    basis set group =>   2
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12H    basis set group =>   2
Atom  13H    basis set group =>   2
Atom  14H    basis set group =>   2
Atom  15C    basis set group =>   1
Atom  16C    basis set group =>   1
Atom  17C    basis set group =>   1
Atom  18C    basis set group =>   1
Atom  19C    basis set group =>   1
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22H    basis set group =>   2
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25H    basis set group =>   2
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28H    basis set group =>   2
Atom  29H    basis set group =>   2
Atom  30C    basis set group =>   1
Atom  31C    basis set group =>   1
Atom  32C    basis set group =>   1
Atom  33C    basis set group =>   1
Atom  34C    basis set group =>   1
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37H    basis set group =>   2
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40H    basis set group =>   2
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43H    basis set group =>   2
Atom  44H    basis set group =>   2
Atom  45C    basis set group =>   1
Atom  46C    basis set group =>   1
Atom  47C    basis set group =>   1
Atom  48C    basis set group =>   1
Atom  49C    basis set group =>   1
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52H    basis set group =>   2
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55H    basis set group =>   2
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58H    basis set group =>   2
Atom  59H    basis set group =>   2
Atom  60C    basis set group =>   1
Atom  61C    basis set group =>   1
Atom  62C    basis set group =>   1
Atom  63C    basis set group =>   1
Atom  64C    basis set group =>   1
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67H    basis set group =>   2
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70H    basis set group =>   2
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73H    basis set group =>   2
Atom  74H    basis set group =>   2
Atom  75C    basis set group =>   1
Atom  76C    basis set group =>   1
Atom  77C    basis set group =>   1
Atom  78C    basis set group =>   1
Atom  79C    basis set group =>   1
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82H    basis set group =>   2
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85H    basis set group =>   2
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88H    basis set group =>   2
Atom  89H    basis set group =>   2

-------------------------------------
AUXILIARY/J BASIS SET IN INPUT FORMAT
-------------------------------------

 # Auxiliary/J basis set for element : H 
 NewAuxJGTO H 
 S 3 
   1      15.6752927000      0.1007184237
   2       3.6063578000      0.3404257499
   3       1.2080016000      0.6491996172
 S 1 
   1       0.4726794000      1.0000000000
 S 1 
   1       0.2018100000      1.0000000000
 P 2 
   1       2.0281365000      0.5596620919
   2       0.5358730000      0.5596620919
 D 1 
   1       2.2165124000      1.0000000000
  end;

 # Auxiliary/J basis set for element : C 
 NewAuxJGTO C 
 S 7 
   1    1861.0916331000      0.0134602335
   2     642.9939764000      0.0299160374
   3     235.1105725000      0.1008649584
   4      90.7028894000      0.2370970548
   5      36.7794552000      0.3924037254
   6      15.6046273000      0.3195862154
   7       6.8907294000      0.0530104441
 S 1 
   1       3.1478850000     -1.0000000000
 S 1 
   1       1.4777287000      1.0000000000
 S 1 
   1       0.7076466000      1.0000000000
 S 1 
   1       0.3430122000      1.0000000000
 S 1 
   1       0.1669453000      1.0000000000
 P 2 
   1      13.5472892000     -0.6769313712
   2       5.4669419000     -0.3779500978
 P 1 
   1       2.1751721000      1.0000000000
 P 1 
   1       0.8582194000      1.0000000000
 P 1 
   1       0.3376720000      1.0000000000
 D 2 
   1       5.9287253000     -0.3533329857
   2       1.9809209000     -0.7456525731
 D 1 
   1       0.8055417000     -1.0000000000
 D 1 
   1       0.3531244000     -1.0000000000
 F 2 
   1       1.6755626000      0.6311076882
   2       0.5997536000      0.4968166032
 G 1 
   1       1.0024600000     -1.0000000000
  end;

---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms

 Group   1 Type C   : 8s6p5d3f1g contracted to 8s6p4d3f1g pattern {11111111/111111/2111/111/1}
 Group   2 Type H   : 4s3p2d contracted to 4s2p1d pattern {1111/21/2}

Atom   0C    basis set group =>   1
Atom   1C    basis set group =>   1
Atom   2C    basis set group =>   1
Atom   3C    basis set group =>   1
Atom   4C    basis set group =>   1
Atom   5H    basis set group =>   2
Atom   6H    basis set group =>   2
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9H    basis set group =>   2
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12H    basis set group =>   2
Atom  13H    basis set group =>   2
Atom  14H    basis set group =>   2
Atom  15C    basis set group =>   1
Atom  16C    basis set group =>   1
Atom  17C    basis set group =>   1
Atom  18C    basis set group =>   1
Atom  19C    basis set group =>   1
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22H    basis set group =>   2
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25H    basis set group =>   2
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28H    basis set group =>   2
Atom  29H    basis set group =>   2
Atom  30C    basis set group =>   1
Atom  31C    basis set group =>   1
Atom  32C    basis set group =>   1
Atom  33C    basis set group =>   1
Atom  34C    basis set group =>   1
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37H    basis set group =>   2
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40H    basis set group =>   2
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43H    basis set group =>   2
Atom  44H    basis set group =>   2
Atom  45C    basis set group =>   1
Atom  46C    basis set group =>   1
Atom  47C    basis set group =>   1
Atom  48C    basis set group =>   1
Atom  49C    basis set group =>   1
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52H    basis set group =>   2
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55H    basis set group =>   2
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58H    basis set group =>   2
Atom  59H    basis set group =>   2
Atom  60C    basis set group =>   1
Atom  61C    basis set group =>   1
Atom  62C    basis set group =>   1
Atom  63C    basis set group =>   1
Atom  64C    basis set group =>   1
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67H    basis set group =>   2
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70H    basis set group =>   2
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73H    basis set group =>   2
Atom  74H    basis set group =>   2
Atom  75C    basis set group =>   1
Atom  76C    basis set group =>   1
Atom  77C    basis set group =>   1
Atom  78C    basis set group =>   1
Atom  79C    basis set group =>   1
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82H    basis set group =>   2
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85H    basis set group =>   2
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88H    basis set group =>   2
Atom  89H    basis set group =>   2

-------------------------------------
AUXILIARY/C BASIS SET IN INPUT FORMAT
-------------------------------------

 # Auxiliary/C basis set for element : H 
 NewAuxCGTO H 
 S 1 
   1       9.3352160900      1.0000000000
 S 1 
   1       1.8611070400      1.0000000000
 S 1 
   1       0.5951246600      1.0000000000
 S 1 
   1       0.2644809900      1.0000000000
 P 2 
   1       2.4524982100      0.0844547495
   2       1.3540383000      0.9235458776
 P 1 
   1       0.5952239400      1.0000000000
 D 2 
   1       1.5816376600      1.0050058114
   2       0.6274396000     -0.0072040465
  end;

 # Auxiliary/C basis set for element : C 
 NewAuxCGTO C 
 S 1 
   1     281.4769331600      1.0000000000
 S 1 
   1      59.8626069100      1.0000000000
 S 1 
   1      23.2828449200      1.0000000000
 S 1 
   1       9.4336543900      1.0000000000
 S 1 
   1       3.3115794700      1.0000000000
 S 1 
   1       1.0743857900      1.0000000000
 S 1 
   1       0.4059170000      1.0000000000
 S 1 
   1       0.2068278200      1.0000000000
 P 1 
   1      24.7943227600      1.0000000000
 P 1 
   1       6.3790867800      1.0000000000
 P 1 
   1       2.7361982700      1.0000000000
 P 1 
   1       1.1318078500      1.0000000000
 P 1 
   1       0.4917128000      1.0000000000
 P 1 
   1       0.2376059100      1.0000000000
 D 2 
   1       9.0676879600      0.2778444250
   2       3.4116768900      0.7926293847
 D 1 
   1       1.4150161500      1.0000000000
 D 1 
   1       0.5879348600      1.0000000000
 D 1 
   1       0.2575308700      1.0000000000
 F 1 
   1       2.3870173500      1.0000000000
 F 1 
   1       1.1606799200      1.0000000000
 F 1 
   1       0.5528981700      1.0000000000
 G 1 
   1       1.2288470700      1.0000000000
  end;



           ************************************************************
           *        Program running with 16 parallel MPI-processes    *
           *              working on a common directory               *
           ************************************************************
------------------------------------------------------------------------------
                           ORCA GTO INTEGRAL CALCULATION
                           -- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
                   ___                                                        
                  /   \      - P O W E R E D   B Y -                         
                 /     \                                                     
                 |  |  |   _    _      __       _____    __    __             
                 |  |  |  | |  | |    /  \     |  _  \  |  |  /  |          
                  \  \/   | |  | |   /    \    | | | |  |  | /  /          
                 / \  \   | |__| |  /  /\  \   | |_| |  |  |/  /          
                |  |  |   |  __  | /  /__\  \  |    /   |      \           
                |  |  |   | |  | | |   __   |  |    \   |  |\   \          
                \     /   | |  | | |  |  |  |  | |\  \  |  | \   \       
                 \___/    |_|  |_| |__|  |__|  |_| \__\ |__|  \__/        
                                                                              
                      - O R C A' S   B I G   F R I E N D -                    
                                      &                                       
                       - I N T E G R A L  F E E D E R -                       
                                                                              
 v1 FN, 2020, v2 2021                                                         
------------------------------------------------------------------------------


Reading SHARK input file MyMol.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...     90
Number of basis functions                   ...   1290
Number of shells                            ...    570
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... SEGMENTED contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2130
   # of shells in Aux-J                     ...    750
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... AVAILABLE
   # of basis functions in Aux-C            ...   3180
   # of shells in Aux-C                     ...   1080
   Maximum angular momentum in Aux-C        ...      4
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.8 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     86793
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    158836
          la=0 lb=0:  30144 shell pairs
          la=1 lb=0:  27176 shell pairs
          la=1 lb=1:   6214 shell pairs
          la=2 lb=0:  10191 shell pairs
          la=2 lb=1:   4563 shell pairs
          la=2 lb=2:    890 shell pairs
          la=3 lb=0:   4618 shell pairs
          la=3 lb=1:   2069 shell pairs
          la=3 lb=2:    762 shell pairs
          la=3 lb=3:    166 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3056.760196686157 Eh

SHARK setup successfully completed in   3.1 seconds

Maximum memory used throughout the entire GTOINT-calculation: 123.4 MB


           ************************************************************
           *        Program running with 16 parallel MPI-processes    *
           *              working on a common directory               *
           ************************************************************
-------------------------------------------------------------------------------
                                 ORCA SCF
-------------------------------------------------------------------------------

------------
SCF SETTINGS
------------
Hamiltonian:
 Ab initio Hamiltonian  Method          .... Hartree-Fock(GTOs)
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2130
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   3056.7601966862 Eh

Convergence Acceleration:
 DIIS                   CNVDIIS         .... on
   Start iteration      DIISMaxIt       ....    12
   Startup error        DIISStart       ....  0.200000
   # of expansion vecs  DIISMaxEq       ....     5
   Bias factor          DIISBfac        ....   1.050
   Max. coefficient     DIISMaxC        ....  10.000
 Trust-Rad. Augm. Hess. CNVTRAH         .... auto
   Auto Start mean grad. ratio tolernc. ....  1.125000
   Auto Start start iteration           ....    20
   Auto Start num. interpolation iter.  ....    10
   Max. Number of Micro iterations      ....    16
   Max. Number of Macro iterations      .... Maxiter - #DIIS iter
   Number of Davidson start vectors     ....     2
   Converg. threshold I  (grad. norm)   ....   1.000e-05
   Converg. threshold II (energy diff.) ....   1.000e-08
   Grad. Scal. Fac. for Micro threshold ....   0.100
   Minimum threshold for Micro iter.    ....   0.010
   NR start threshold (gradient norm)   ....   0.001
   Initial trust radius                 ....   0.400
   Minimum AH scaling param. (alpha)    ....   1.000
   Maximum AH scaling param. (alpha)    .... 1000.000
   Orbital update algorithm             .... Taylor
   White noise on init. David. guess    .... on
   Maximum white noise                  ....   0.010
   Quad. conv. algorithm                .... NR
 SOSCF                  CNVSOSCF        .... on
   Start iteration      SOSCFMaxIt      ....   150
   Startup grad/error   SOSCFStart      ....  0.003300
 Level Shifting         CNVShift        .... on
   Level shift para.    LevelShift      ....    0.2500
   Turn off err/grad.   ShiftErr        ....    0.0010
 Zerner damping         CNVZerner       .... off
 Static damping         CNVDamp         .... on
   Fraction old density DampFac         ....    0.7000
   Max. Damping (<1)    DampMax         ....    0.9800
   Min. Damping (>=0)   DampMin         ....    0.0000
   Turn off err/grad.   DampErr         ....    0.1000
 Fernandez-Rico         CNVRico         .... off

SCF Procedure:
 Maximum # iterations   MaxIter         ....   125
 SCF integral mode      SCFMode         .... Direct
   Integral package                     .... SHARK and LIBINT hybrid scheme
 Reset frequency        DirectResetFreq ....    20
 Integral Threshold     Thresh          ....  2.500e-11 Eh
 Primitive CutOff       TCut            ....  2.500e-12 Eh

Convergence Tolerance:
 Convergence Check Mode ConvCheckMode   .... Total+1el-Energy
 Convergence forced     ConvForced      .... 1
 Energy Change          TolE            ....  1.000e-08 Eh
 1-El. energy change                    ....  1.000e-05 Eh
 Orbital Gradient       TolG            ....  1.000e-05
 Orbital Rotation angle TolX            ....  1.000e-05
 DIIS Error             TolErr          ....  5.000e-07


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 4.289e-05
Time for diagonalization                   ...    0.261 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.234 sec
Total time needed                          ...    0.507 sec

Time for model grid setup =    0.898 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.0 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

GRIDX 1
-------
General Integration Accuracy     IntAcc      ... 3.816
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...    46546
Total number of batches                      ...      783
Average number of points per batch           ...       59
Average number of grid points per atom       ...      517
UseSFitting                                  ... on

GRIDX 2
-------
General Integration Accuracy     IntAcc      ... 4.020
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 2 (Lebedev-110)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...    94717
Total number of batches                      ...     1520
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1052
UseSFitting                                  ... on

GRIDX 3
-------
General Integration Accuracy     IntAcc      ... 4.338
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   204089
Total number of batches                      ...     3238
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2268
UseSFitting                                  ... on

Time for X-Grid setup             =    4.427 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3799959562   0.000000000000 0.04377385  0.00044258  0.2215322 0.7000
  1  -1170.0163863684  -0.636390412131 0.03436300  0.00035558  0.1628920 0.7000
                               ***Turning on DIIS***
  2  -1170.3927113634  -0.376324995057 0.02478423  0.00023953  0.1208581 0.7000
  3  -1174.7935225501  -4.400811186692 0.06069906  0.00053291  0.0891397 0.0000
  4  -1170.9422174231   3.851305126996 0.00610073  0.00009667  0.0076218 0.0000
                      *** Initiating the SOSCF procedure ***
                           *** Shutting down DIIS ***
                      *** Re-Reading the Fockian *** 
                      *** Removing any level shift *** 
ITER      Energy       Delta-E        Grad      Rot      Max-DP    RMS-DP
  5  -1171.18924076  -0.2470233415  0.001090  0.001090  0.003442  0.000044
               *** Restarting incremental Fock matrix formation ***
  6  -1171.16400457   0.0252361951  0.000358  0.000433  0.004575  0.000044
  7  -1171.16413468  -0.0001301146  0.000167  0.000328  0.001041  0.000016
  8  -1171.16415477  -0.0000200877  0.000056  0.000056  0.000515  0.000005
  9  -1171.16415607  -0.0000012995  0.000011  0.000012  0.000045  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER  10 CYCLES          *
               *****************************************************

Old exchange energy                            =   -177.638574564 Eh
New exchange energy                            =   -177.638794578 Eh
Exchange energy change after final integration =     -0.000220014 Eh
Total energy after final integration           =  -1171.164376096 Eh
Final COS-X integration done in                =    46.970 sec

----------------
TOTAL SCF ENERGY
----------------

Total Energy       :        -1171.16437610 Eh          -31869.00286 eV

Components:
Nuclear Repulsion  :         3056.76019669 Eh           83178.67367 eV
Electronic Energy  :        -4227.92457278 Eh         -115047.67654 eV
One Electron Energy:        -7666.18595421 Eh         -208607.52522 eV
Two Electron Energy:         3438.26138143 Eh           93559.84868 eV
Max COSX asymmetry :            0.00000522 Eh               0.00014 eV

Virial components:
Potential Energy   :        -2342.18927119 Eh          -63734.21025 eV
Kinetic Energy     :         1171.02489510 Eh           31865.20739 eV
Virial Ratio       :            2.00011911


---------------
SCF CONVERGENCE
---------------

  Last Energy change         ...   -1.0954e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.6653e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0131e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.1719e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    4.4346e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (MyMol.gbw) ****
             **** DENSITY MyMol.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (MyMol.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (MyMol.gbw) ****
             **** DENSITY MyMol.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -11.222674      -305.3845 
   1   2.0000     -11.222362      -305.3760 
   2   2.0000     -11.219890      -305.3087 
   3   2.0000     -11.216756      -305.2234 
   4   2.0000     -11.216701      -305.2220 
   5   2.0000     -11.214894      -305.1728 
   6   2.0000     -11.214213      -305.1543 
   7   2.0000     -11.213744      -305.1415 
   8   2.0000     -11.213347      -305.1307 
   9   2.0000     -11.213195      -305.1266 
  10   2.0000     -11.210081      -305.0418 
  11   2.0000     -11.208990      -305.0121 
  12   2.0000     -11.208430      -304.9969 
  13   2.0000     -11.208393      -304.9959 
  14   2.0000     -11.207921      -304.9830 
  15   2.0000     -11.207574      -304.9736 
  16   2.0000     -11.206924      -304.9559 
  17   2.0000     -11.206920      -304.9558 
  18   2.0000     -11.206716      -304.9502 
  19   2.0000     -11.204147      -304.8803 
  20   2.0000     -11.204140      -304.8801 
  21   2.0000     -11.203992      -304.8761 
  22   2.0000     -11.202751      -304.8424 
  23   2.0000     -11.200789      -304.7890 
  24   2.0000     -11.199469      -304.7531 
  25   2.0000     -11.199328      -304.7492 
  26   2.0000     -11.199202      -304.7458 
  27   2.0000     -11.198900      -304.7375 
  28   2.0000     -11.197064      -304.6876 
  29   2.0000     -11.196110      -304.6616 
  30   2.0000      -1.120936       -30.5022 
  31   2.0000      -1.113712       -30.3057 
  32   2.0000      -1.112497       -30.2726 
  33   2.0000      -1.107132       -30.1266 
  34   2.0000      -1.105633       -30.0858 
  35   2.0000      -1.096339       -29.8329 
  36   2.0000      -0.984119       -26.7792 
  37   2.0000      -0.975151       -26.5352 
  38   2.0000      -0.971044       -26.4235 
  39   2.0000      -0.967649       -26.3311 
  40   2.0000      -0.963635       -26.2218 
  41   2.0000      -0.963065       -26.2063 
  42   2.0000      -0.957971       -26.0677 
  43   2.0000      -0.955126       -25.9903 
  44   2.0000      -0.951503       -25.8917 
  45   2.0000      -0.950261       -25.8579 
  46   2.0000      -0.949332       -25.8327 
  47   2.0000      -0.947412       -25.7804 
  48   2.0000      -0.785007       -21.3611 
  49   2.0000      -0.782399       -21.2902 
  50   2.0000      -0.782043       -21.2805 
  51   2.0000      -0.779923       -21.2228 
  52   2.0000      -0.778072       -21.1724 
  53   2.0000      -0.774253       -21.0685 
  54   2.0000      -0.767004       -20.8712 
  55   2.0000      -0.762163       -20.7395 
  56   2.0000      -0.758621       -20.6431 
  57   2.0000      -0.756397       -20.5826 
  58   2.0000      -0.752607       -20.4795 
  59   2.0000      -0.746341       -20.3090 
  60   2.0000      -0.667929       -18.1753 
  61   2.0000      -0.662356       -18.0236 
  62   2.0000      -0.661376       -17.9969 
  63   2.0000      -0.658538       -17.9197 
  64   2.0000      -0.657546       -17.8927 
  65   2.0000      -0.650557       -17.7025 
  66   2.0000      -0.644003       -17.5242 
  67   2.0000      -0.641859       -17.4659 
  68   2.0000      -0.637913       -17.3585 
  69   2.0000      -0.635136       -17.2829 
  70   2.0000      -0.632748       -17.2179 
  71   2.0000      -0.626823       -17.0567 
  72   2.0000      -0.587370       -15.9832 
  73   2.0000      -0.584943       -15.9171 
  74   2.0000      -0.583985       -15.8910 
  75   2.0000      -0.579808       -15.7774 
  76   2.0000      -0.574211       -15.6251 
  77   2.0000      -0.569749       -15.5037 
  78   2.0000      -0.568472       -15.4689 
  79   2.0000      -0.567444       -15.4409 
  80   2.0000      -0.565104       -15.3773 
  81   2.0000      -0.563292       -15.3279 
  82   2.0000      -0.561944       -15.2913 
  83   2.0000      -0.558445       -15.1961 
  84   2.0000      -0.502981       -13.6868 
  85   2.0000      -0.494095       -13.4450 
  86   2.0000      -0.492340       -13.3972 
  87   2.0000      -0.488856       -13.3025 
  88   2.0000      -0.487999       -13.2791 
  89   2.0000      -0.486777       -13.2459 
  90   2.0000      -0.483349       -13.1526 
  91   2.0000      -0.481200       -13.0941 
  92   2.0000      -0.476677       -12.9710 
  93   2.0000      -0.475360       -12.9352 
  94   2.0000      -0.474850       -12.9213 
  95   2.0000      -0.467383       -12.7181 
  96   2.0000      -0.467213       -12.7135 
  97   2.0000      -0.464614       -12.6428 
  98   2.0000      -0.463057       -12.6004 
  99   2.0000      -0.461712       -12.5638 
 100   2.0000      -0.459425       -12.5016 
 101   2.0000      -0.458355       -12.4725 
 102   2.0000      -0.457907       -12.4603 
 103   2.0000      -0.457257       -12.4426 
 104   2.0000      -0.454452       -12.3663 
 105   2.0000      -0.454143       -12.3579 
 106   2.0000      -0.452980       -12.3262 
 107   2.0000      -0.450351       -12.2547 
 108   2.0000      -0.448087       -12.1931 
 109   2.0000      -0.447562       -12.1788 
 110   2.0000      -0.443076       -12.0567 
 111   2.0000      -0.442457       -12.0399 
 112   2.0000      -0.437181       -11.8963 
 113   2.0000      -0.436609       -11.8807 
 114   2.0000      -0.435165       -11.8414 
 115   2.0000      -0.432508       -11.7692 
 116   2.0000      -0.429058       -11.6753 
 117   2.0000      -0.426037       -11.5931 
 118   2.0000      -0.421155       -11.4602 
 119   2.0000      -0.414481       -11.2786 
 120   0.0000       0.108756         2.9594 
 121   0.0000       0.122510         3.3337 
 122   0.0000       0.127072         3.4578 
 123   0.0000       0.132132         3.5955 
 124   0.0000       0.137756         3.7485 
 125   0.0000       0.145292         3.9536 
 126   0.0000       0.152605         4.1526 
 127   0.0000       0.152921         4.1612 
 128   0.0000       0.159746         4.3469 
 129   0.0000       0.163060         4.4371 
 130   0.0000       0.164696         4.4816 
 131   0.0000       0.168345         4.5809 
 132   0.0000       0.169389         4.6093 
 133   0.0000       0.171926         4.6784 
 134   0.0000       0.177530         4.8308 
 135   0.0000       0.177949         4.8422 
 136   0.0000       0.181725         4.9450 
 137   0.0000       0.185277         5.0416 
 138   0.0000       0.187709         5.1078 
 139   0.0000       0.191229         5.2036 
 140   0.0000       0.193036         5.2528 
 141   0.0000       0.196402         5.3444 
 142   0.0000       0.199269         5.4224 
 143   0.0000       0.200014         5.4427 
 144   0.0000       0.202263         5.5039 
 145   0.0000       0.203625         5.5409 
 146   0.0000       0.206548         5.6205 
 147   0.0000       0.209186         5.6922 
 148   0.0000       0.211339         5.7508 
 149   0.0000       0.212108         5.7717 
 150   0.0000       0.218028         5.9328 
 151   0.0000       0.223893         6.0924 
 152   0.0000       0.226380         6.1601 
 153   0.0000       0.230847         6.2817 
 154   0.0000       0.234454         6.3798 
 155   0.0000       0.238390         6.4869 
 156   0.0000       0.241572         6.5735 
 157   0.0000       0.243461         6.6249 
 158   0.0000       0.245859         6.6902 
 159   0.0000       0.248212         6.7542 
 160   0.0000       0.251059         6.8317 
 161   0.0000       0.252057         6.8588 
 162   0.0000       0.259302         7.0560 
 163   0.0000       0.260118         7.0782 
 164   0.0000       0.264012         7.1841 
 165   0.0000       0.264484         7.1970 
 166   0.0000       0.268331         7.3016 
 167   0.0000       0.270564         7.3624 
 168   0.0000       0.272201         7.4070 
 169   0.0000       0.274378         7.4662 
 170   0.0000       0.276119         7.5136 
 171   0.0000       0.280771         7.6402 
 172   0.0000       0.282225         7.6797 
 173   0.0000       0.285197         7.7606 
 174   0.0000       0.288792         7.8584 
 175   0.0000       0.292248         7.9525 
 176   0.0000       0.294630         8.0173 
 177   0.0000       0.295834         8.0501 
 178   0.0000       0.299504         8.1499 
 179   0.0000       0.300496         8.1769 
 180   0.0000       0.304560         8.2875 
 181   0.0000       0.304840         8.2951 
 182   0.0000       0.307051         8.3553 
 183   0.0000       0.308466         8.3938 
 184   0.0000       0.311075         8.4648 
 185   0.0000       0.312054         8.4914 
 186   0.0000       0.317817         8.6482 
 187   0.0000       0.320640         8.7251 
 188   0.0000       0.326642         8.8884 
 189   0.0000       0.329219         8.9585 
 190   0.0000       0.331366         9.0169 
 191   0.0000       0.334290         9.0965 
 192   0.0000       0.337506         9.1840 
 193   0.0000       0.337931         9.1956 
 194   0.0000       0.341299         9.2872 
 195   0.0000       0.346196         9.4205 
 196   0.0000       0.348169         9.4742 
 197   0.0000       0.350044         9.5252 
 198   0.0000       0.354059         9.6344 
 199   0.0000       0.355629         9.6771 
 200   0.0000       0.357361         9.7243 
 201   0.0000       0.360649         9.8138 
 202   0.0000       0.365924         9.9573 
 203   0.0000       0.369492        10.0544 
 204   0.0000       0.372971        10.1491 
 205   0.0000       0.377024        10.2593 
 206   0.0000       0.377927        10.2839 
 207   0.0000       0.383037        10.4230 
 208   0.0000       0.385572        10.4919 
 209   0.0000       0.391069        10.6415 
 210   0.0000       0.394551        10.7363 
 211   0.0000       0.396049        10.7770 
 212   0.0000       0.400537        10.8992 
 213   0.0000       0.403219        10.9721 
 214   0.0000       0.408390        11.1129 
 215   0.0000       0.411710        11.2032 
 216   0.0000       0.414069        11.2674 
 217   0.0000       0.414824        11.2879 
 218   0.0000       0.416830        11.3425 
 219   0.0000       0.420168        11.4333 
 220   0.0000       0.423067        11.5123 
 221   0.0000       0.424912        11.5624 
 222   0.0000       0.428259        11.6535 
 223   0.0000       0.435085        11.8393 
 224   0.0000       0.438530        11.9330 
 225   0.0000       0.443348        12.0641 
 226   0.0000       0.449265        12.2251 
 227   0.0000       0.450768        12.2660 
 228   0.0000       0.453479        12.3398 
 229   0.0000       0.461326        12.5533 
 230   0.0000       0.463407        12.6099 
 231   0.0000       0.472279        12.8514 
 232   0.0000       0.474113        12.9013 
 233   0.0000       0.477115        12.9830 
 234   0.0000       0.480560        13.0767 
 235   0.0000       0.482708        13.1352 
 236   0.0000       0.487467        13.2647 
 237   0.0000       0.494513        13.4564 
 238   0.0000       0.497082        13.5263 
 239   0.0000       0.497929        13.5493 
 240   0.0000       0.500561        13.6209 
 241   0.0000       0.503451        13.6996 
 242   0.0000       0.508957        13.8494 
 243   0.0000       0.511455        13.9174 
 244   0.0000       0.517100        14.0710 
 245   0.0000       0.518511        14.1094 
 246   0.0000       0.519882        14.1467 
 247   0.0000       0.525404        14.2970 
 248   0.0000       0.527481        14.3535 
 249   0.0000       0.532586        14.4924 
 250   0.0000       0.535251        14.5649 
 251   0.0000       0.536960        14.6114 
 252   0.0000       0.542746        14.7689 
 253   0.0000       0.543884        14.7998 
 254   0.0000       0.546901        14.8819 
 255   0.0000       0.549574        14.9547 
 256   0.0000       0.550714        14.9857 
 257   0.0000       0.554190        15.0803 
 258   0.0000       0.558386        15.1945 
 259   0.0000       0.560314        15.2469 
 260   0.0000       0.561730        15.2855 
 261   0.0000       0.563762        15.3408 
 262   0.0000       0.566458        15.4141 
 263   0.0000       0.569145        15.4872 
 264   0.0000       0.569713        15.5027 
 265   0.0000       0.571729        15.5575 
 266   0.0000       0.577528        15.7153 
 267   0.0000       0.579419        15.7668 
 268   0.0000       0.582535        15.8516 
 269   0.0000       0.584507        15.9052 
 270   0.0000       0.585478        15.9317 
 271   0.0000       0.586491        15.9592 
 272   0.0000       0.589189        16.0326 
 273   0.0000       0.591427        16.0935 
 274   0.0000       0.594641        16.1810 
 275   0.0000       0.595106        16.1937 
 276   0.0000       0.596460        16.2305 
 277   0.0000       0.596878        16.2419 
 278   0.0000       0.600683        16.3454 
 279   0.0000       0.601331        16.3630 
 280   0.0000       0.604524        16.4499 
 281   0.0000       0.606624        16.5071 
 282   0.0000       0.607085        16.5196 
 283   0.0000       0.610601        16.6153 
 284   0.0000       0.614522        16.7220 
 285   0.0000       0.615279        16.7426 
 286   0.0000       0.615837        16.7578 
 287   0.0000       0.616236        16.7686 
 288   0.0000       0.619082        16.8461 
 289   0.0000       0.620679        16.8895 
 290   0.0000       0.622605        16.9419 
 291   0.0000       0.624385        16.9904 
 292   0.0000       0.626409        17.0454 
 293   0.0000       0.629153        17.1201 
 294   0.0000       0.630626        17.1602 
 295   0.0000       0.631882        17.1944 
 296   0.0000       0.636228        17.3126 
 297   0.0000       0.640697        17.4342 
 298   0.0000       0.640849        17.4384 
 299   0.0000       0.645017        17.5518 
 300   0.0000       0.648983        17.6597 
 301   0.0000       0.650828        17.7099 
 302   0.0000       0.654985        17.8231 
 303   0.0000       0.658498        17.9186 
 304   0.0000       0.661619        18.0036 
 305   0.0000       0.663501        18.0548 
 306   0.0000       0.665501        18.1092 
 307   0.0000       0.666054        18.1243 
 308   0.0000       0.671135        18.2625 
 309   0.0000       0.672627        18.3031 
 310   0.0000       0.673020        18.3138 
 311   0.0000       0.678726        18.4691 
 312   0.0000       0.680322        18.5125 
 313   0.0000       0.683565        18.6008 
 314   0.0000       0.685768        18.6607 
 315   0.0000       0.687966        18.7205 
 316   0.0000       0.689018        18.7491 
 317   0.0000       0.692993        18.8573 
 318   0.0000       0.696645        18.9567 
 319   0.0000       0.699357        19.0305 
 320   0.0000       0.702149        19.1064 
 321   0.0000       0.703750        19.1500 
 322   0.0000       0.704249        19.1636 
 323   0.0000       0.706425        19.2228 
 324   0.0000       0.708835        19.2884 
 325   0.0000       0.710856        19.3434 
 326   0.0000       0.714162        19.4333 
 327   0.0000       0.718544        19.5526 
 328   0.0000       0.720754        19.6127 
 329   0.0000       0.723187        19.6789 
 330   0.0000       0.724544        19.7158 
 331   0.0000       0.726741        19.7756 
 332   0.0000       0.729358        19.8468 
 333   0.0000       0.730381        19.8747 
 334   0.0000       0.736529        20.0420 
 335   0.0000       0.738809        20.1040 
 336   0.0000       0.743594        20.2342 
 337   0.0000       0.744656        20.2631 
 338   0.0000       0.748880        20.3781 
 339   0.0000       0.752544        20.4778 
 340   0.0000       0.758903        20.6508 
 341   0.0000       0.763381        20.7727 
 342   0.0000       0.764774        20.8106 
 343   0.0000       0.767624        20.8881 
 344   0.0000       0.773116        21.0376 
 345   0.0000       0.775750        21.1092 
 346   0.0000       0.781949        21.2779 
 347   0.0000       0.786209        21.3938 
 348   0.0000       0.793568        21.5941 
 349   0.0000       0.794657        21.6237 
 350   0.0000       0.795838        21.6559 
 351   0.0000       0.802312        21.8320 
 352   0.0000       0.808277        21.9943 
 353   0.0000       0.811905        22.0931 
 354   0.0000       0.815094        22.1798 
 355   0.0000       0.820199        22.3188 
 356   0.0000       0.824463        22.4348 
 357   0.0000       0.831079        22.6148 
 358   0.0000       0.836185        22.7538 
 359   0.0000       0.841940        22.9103 
 360   0.0000       0.846280        23.0284 
 361   0.0000       0.850786        23.1511 
 362   0.0000       0.855505        23.2795 
 363   0.0000       0.857920        23.3452 
 364   0.0000       0.860408        23.4129 
 365   0.0000       0.867274        23.5997 
 366   0.0000       0.870673        23.6922 
 367   0.0000       0.874091        23.7852 
 368   0.0000       0.880061        23.9477 
 369   0.0000       0.881396        23.9840 
 370   0.0000       0.885087        24.0844 
 371   0.0000       0.888997        24.1908 
 372   0.0000       0.889966        24.2172 
 373   0.0000       0.894980        24.3537 
 374   0.0000       0.901059        24.5191 
 375   0.0000       0.911932        24.8149 
 376   0.0000       0.913125        24.8474 
 377   0.0000       0.918618        24.9969 
 378   0.0000       0.924246        25.1500 
 379   0.0000       0.927892        25.2492 
 380   0.0000       0.933550        25.4032 
 381   0.0000       0.940198        25.5841 
 382   0.0000       0.945747        25.7351 
 383   0.0000       0.946586        25.7579 
 384   0.0000       0.952232        25.9115 
 385   0.0000       0.962152        26.1815 
 386   0.0000       0.973077        26.4788 
 387   0.0000       0.976923        26.5834 
 388   0.0000       0.981634        26.7116 
 389   0.0000       0.989107        26.9150 
 390   0.0000       0.989731        26.9320 
 391   0.0000       1.003892        27.3173 
 392   0.0000       1.012827        27.5604 
 393   0.0000       1.026484        27.9320 
 394   0.0000       1.034009        28.1368 
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 1083   0.0000       4.200854       114.3111 
 1084   0.0000       4.203978       114.3960 
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 1123   0.0000       4.376326       119.0859 
 1124   0.0000       4.387899       119.4008 
 1125   0.0000       4.388689       119.4223 
 1126   0.0000       4.396530       119.6357 
 1127   0.0000       4.404358       119.8487 
 1128   0.0000       4.405884       119.8902 
 1129   0.0000       4.414803       120.1329 
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 1133   0.0000       4.446037       120.9828 
 1134   0.0000       4.455981       121.2534 
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 1137   0.0000       4.471021       121.6627 
 1138   0.0000       4.477957       121.8514 
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 1146   0.0000       4.526292       123.1667 
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 1148   0.0000       4.539195       123.5178 
 1149   0.0000       4.541461       123.5794 
 1150   0.0000       4.555668       123.9660 
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 1158   0.0000       4.606071       125.3376 
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 1160   0.0000       4.613255       125.5330 
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 1185   0.0000       4.777531       130.0032 
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 1187   0.0000       4.789491       130.3287 
 1188   0.0000       4.802113       130.6721 
 1189   0.0000       4.820424       131.1704 
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 1197   0.0000       4.881193       132.8240 
 1198   0.0000       4.883347       132.8826 
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 1205   0.0000       4.982259       135.5742 
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 1207   0.0000       5.012055       136.3849 
 1208   0.0000       5.022110       136.6586 
 1209   0.0000       5.025355       136.7469 
 1210   0.0000       5.058164       137.6396 
 1211   0.0000       5.059730       137.6822 
 1212   0.0000       5.067831       137.9027 
 1213   0.0000       5.080535       138.2484 
 1214   0.0000       5.092732       138.5803 
 1215   0.0000       5.118671       139.2861 
 1216   0.0000       5.125427       139.4699 
 1217   0.0000       5.126803       139.5074 
 1218   0.0000       5.151461       140.1784 
 1219   0.0000       5.157764       140.3499 
 1220   0.0000       5.180206       140.9606 
 1221   0.0000       5.191270       141.2617 
 1222   0.0000       5.194270       141.3433 
 1223   0.0000       5.205256       141.6422 
 1224   0.0000       5.212734       141.8457 
 1225   0.0000       5.222661       142.1158 
 1226   0.0000       5.226892       142.2310 
 1227   0.0000       5.234640       142.4418 
 1228   0.0000       5.241197       142.6202 
 1229   0.0000       5.248950       142.8312 
 1230   0.0000       5.261490       143.1724 
 1231   0.0000       5.266591       143.3112 
 1232   0.0000       5.274620       143.5297 
 1233   0.0000       5.282178       143.7354 
 1234   0.0000       5.283148       143.7618 
 1235   0.0000       5.289538       143.9356 
 1236   0.0000       5.291790       143.9969 
 1237   0.0000       5.300476       144.2333 
 1238   0.0000       5.310755       144.5130 
 1239   0.0000       5.317162       144.6873 
 1240   0.0000       5.318753       144.7306 
 1241   0.0000       5.324528       144.8878 
 1242   0.0000       5.340025       145.3095 
 1243   0.0000       5.363095       145.9372 
 1244   0.0000       5.372288       146.1874 
 1245   0.0000       5.379446       146.3822 
 1246   0.0000       5.384301       146.5143 
 1247   0.0000       5.385946       146.5590 
 1248   0.0000       5.392158       146.7281 
 1249   0.0000       5.400867       146.9651 
 1250   0.0000       5.405285       147.0853 
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 1252   0.0000       5.422395       147.5509 
 1253   0.0000       5.437975       147.9748 
 1254   0.0000       5.445840       148.1888 
 1255   0.0000       5.451024       148.3299 
 1256   0.0000       5.472902       148.9252 
 1257   0.0000       5.479062       149.0928 
 1258   0.0000       5.494084       149.5016 
 1259   0.0000       5.515894       150.0951 
 1260   0.0000      23.295254       633.8961 
 1261   0.0000      23.327306       634.7683 
 1262   0.0000      23.358632       635.6207 
 1263   0.0000      23.398948       636.7177 
 1264   0.0000      23.449549       638.0947 
 1265   0.0000      23.454209       638.2215 
 1266   0.0000      23.524602       640.1370 
 1267   0.0000      23.557804       641.0404 
 1268   0.0000      23.573226       641.4601 
 1269   0.0000      23.600543       642.2034 
 1270   0.0000      23.614523       642.5838 
 1271   0.0000      23.621561       642.7753 
 1272   0.0000      23.629452       642.9901 
 1273   0.0000      23.646025       643.4410 
 1274   0.0000      23.657851       643.7629 
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 1276   0.0000      23.674567       644.2177 
 1277   0.0000      23.680002       644.3656 
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 1279   0.0000      23.702084       644.9665 
 1280   0.0000      23.714222       645.2968 
 1281   0.0000      23.731635       645.7706 
 1282   0.0000      23.745140       646.1381 
 1283   0.0000      23.778415       647.0436 
 1284   0.0000      23.778597       647.0485 
 1285   0.0000      23.791077       647.3881 
 1286   0.0000      23.802511       647.6993 
 1287   0.0000      23.820740       648.1953 
 1288   0.0000      23.825732       648.3311 
 1289   0.0000      23.855175       649.1323 

                    ********************************
                    * MULLIKEN POPULATION ANALYSIS *
                    ********************************

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.099108
   1 C :   -0.152986
   2 C :   -0.190162
   3 C :   -0.170699
   4 C :   -0.159840
   5 H :    0.039158
   6 H :    0.085307
   7 H :    0.072837
   8 H :    0.069729
   9 H :    0.086277
  10 H :    0.071099
  11 H :    0.079160
  12 H :    0.091021
  13 H :    0.090900
  14 H :    0.090148
  15 C :   -0.157440
  16 C :   -0.118423
  17 C :   -0.197392
  18 C :   -0.126865
  19 C :   -0.188977
  20 H :    0.077316
  21 H :    0.095899
  22 H :    0.070804
  23 H :    0.077903
  24 H :    0.080352
  25 H :    0.085820
  26 H :    0.079730
  27 H :    0.067396
  28 H :    0.068563
  29 H :    0.083649
  30 C :   -0.130753
  31 C :   -0.189954
  32 C :   -0.159004
  33 C :   -0.146868
  34 C :   -0.171379
  35 H :    0.076731
  36 H :    0.085420
  37 H :    0.095909
  38 H :    0.089332
  39 H :    0.087160
  40 H :    0.086565
  41 H :    0.081368
  42 H :    0.061845
  43 H :    0.084749
  44 H :    0.071254
  45 C :   -0.151353
  46 C :   -0.192830
  47 C :   -0.082827
  48 C :   -0.214069
  49 C :   -0.107682
  50 H :    0.088471
  51 H :    0.064394
  52 H :    0.074470
  53 H :    0.094261
  54 H :   -0.010190
  55 H :    0.092200
  56 H :    0.089616
  57 H :    0.091507
  58 H :    0.073914
  59 H :    0.087678
  60 C :   -0.165434
  61 C :   -0.154045
  62 C :   -0.117949
  63 C :   -0.177169
  64 C :   -0.169882
  65 H :    0.102770
  66 H :    0.042198
  67 H :    0.058523
  68 H :    0.087914
  69 H :    0.104733
  70 H :    0.052624
  71 H :    0.074119
  72 H :    0.088541
  73 H :    0.076024
  74 H :    0.091179
  75 C :   -0.158829
  76 C :   -0.167410
  77 C :   -0.151443
  78 C :   -0.224996
  79 C :   -0.003819
  80 H :    0.034421
  81 H :    0.085552
  82 H :    0.088470
  83 H :    0.094536
  84 H :    0.092995
  85 H :    0.089712
  86 H :    0.083527
  87 H :    0.093868
  88 H :   -0.048694
  89 H :    0.076852
Sum of atomic charges:   -0.0000000


                     *******************************
                     * LOEWDIN POPULATION ANALYSIS *
                     *******************************

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.265194
   1 C :   -0.252014
   2 C :   -0.285944
   3 C :   -0.228540
   4 C :   -0.224924
   5 H :    0.135875
   6 H :    0.119754
   7 H :    0.134311
   8 H :    0.120408
   9 H :    0.127064
  10 H :    0.126697
  11 H :    0.124428
  12 H :    0.115492
  13 H :    0.125345
  14 H :    0.126213
  15 C :   -0.227370
  16 C :   -0.239542
  17 C :   -0.229738
  18 C :   -0.276188
  19 C :   -0.244409
  20 H :    0.127425
  21 H :    0.110722
  22 H :    0.118999
  23 H :    0.118210
  24 H :    0.122570
  25 H :    0.118782
  26 H :    0.125452
  27 H :    0.128655
  28 H :    0.125147
  29 H :    0.120612
  30 C :   -0.240196
  31 C :   -0.234649
  32 C :   -0.249053
  33 C :   -0.240892
  34 C :   -0.244001
  35 H :    0.120703
  36 H :    0.120080
  37 H :    0.122354
  38 H :    0.121040
  39 H :    0.125906
  40 H :    0.118579
  41 H :    0.129932
  42 H :    0.116845
  43 H :    0.113344
  44 H :    0.109830
  45 C :   -0.255758
  46 C :   -0.244073
  47 C :   -0.232211
  48 C :   -0.227589
  49 C :   -0.249598
  50 H :    0.125452
  51 H :    0.123329
  52 H :    0.117669
  53 H :    0.117638
  54 H :    0.120882
  55 H :    0.112342
  56 H :    0.116808
  57 H :    0.120921
  58 H :    0.128072
  59 H :    0.124127
  60 C :   -0.245549
  61 C :   -0.264800
  62 C :   -0.240664
  63 C :   -0.236722
  64 C :   -0.221751
  65 H :    0.112864
  66 H :    0.128239
  67 H :    0.128587
  68 H :    0.124250
  69 H :    0.111091
  70 H :    0.129479
  71 H :    0.117966
  72 H :    0.107559
  73 H :    0.127621
  74 H :    0.120971
  75 C :   -0.228021
  76 C :   -0.234771
  77 C :   -0.224739
  78 C :   -0.251297
  79 C :   -0.252904
  80 H :    0.114751
  81 H :    0.113555
  82 H :    0.118715
  83 H :    0.113485
  84 H :    0.121737
  85 H :    0.123921
  86 H :    0.127557
  87 H :    0.116631
  88 H :    0.135916
  89 H :    0.120188

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.756590  s :     2.756590
      pz      :     1.002687  p :     3.042359
      px      :     1.011705
      py      :     1.027968
      dz2     :     0.075322  d :     0.419647
      dxz     :     0.058807
      dyz     :     0.110918
      dx2y2   :     0.102193
      dxy     :     0.072408
      f0      :     0.007867  f :     0.046598
      f+1     :     0.005961
      f-1     :     0.006080
      f+2     :     0.004310
      f-2     :     0.009411
      f+3     :     0.006892
      f-3     :     0.006077
  1 C s       :     2.754534  s :     2.754534
      pz      :     0.999885  p :     3.019019
      px      :     1.014863
      py      :     1.004271
      dz2     :     0.102502  d :     0.433191
      dxz     :     0.078876
      dyz     :     0.105454
      dx2y2   :     0.039053
      dxy     :     0.107307
      f0      :     0.008771  f :     0.045270
      f+1     :     0.004462
      f-1     :     0.008764
      f+2     :     0.008775
      f-2     :     0.006031
      f+3     :     0.003034
      f-3     :     0.005432
  2 C s       :     2.757516  s :     2.757516
      pz      :     0.981873  p :     3.012660
      px      :     1.002039
      py      :     1.028748
      dz2     :     0.091269  d :     0.466516
      dxz     :     0.095046
      dyz     :     0.110817
      dx2y2   :     0.082981
      dxy     :     0.086403
      f0      :     0.005189  f :     0.049252
      f+1     :     0.003922
      f-1     :     0.013479
      f+2     :     0.006356
      f-2     :     0.006419
      f+3     :     0.006864
      f-3     :     0.007023
  3 C s       :     2.782041  s :     2.782041
      pz      :     0.979587  p :     3.027934
      px      :     1.023228
      py      :     1.025120
      dz2     :     0.088313  d :     0.378588
      dxz     :     0.056561
      dyz     :     0.089164
      dx2y2   :     0.059255
      dxy     :     0.085294
      f0      :     0.004441  f :     0.039977
      f+1     :     0.004294
      f-1     :     0.008839
      f+2     :     0.005159
      f-2     :     0.008325
      f+3     :     0.004788
      f-3     :     0.004131
  4 C s       :     2.779741  s :     2.779741
      pz      :     0.970158  p :     3.010751
      px      :     1.014978
      py      :     1.025615
      dz2     :     0.064583  d :     0.394125
      dxz     :     0.076343
      dyz     :     0.095115
      dx2y2   :     0.069782
      dxy     :     0.088302
      f0      :     0.007679  f :     0.040307
      f+1     :     0.003043
      f-1     :     0.005899
      f+2     :     0.007723
      f-2     :     0.003547
      f+3     :     0.004603
      f-3     :     0.007813
  5 H s       :     0.808306  s :     0.808306
      pz      :     0.020237  p :     0.055819
      px      :     0.017412
      py      :     0.018170
  6 H s       :     0.818335  s :     0.818335
      pz      :     0.013848  p :     0.061910
      px      :     0.035592
      py      :     0.012470
  7 H s       :     0.808982  s :     0.808982
      pz      :     0.016823  p :     0.056707
      px      :     0.022818
      py      :     0.017066
  8 H s       :     0.817585  s :     0.817585
      pz      :     0.013129  p :     0.062007
      px      :     0.025398
      py      :     0.023479
  9 H s       :     0.822961  s :     0.822961
      pz      :     0.024340  p :     0.049976
      px      :     0.016029
      py      :     0.009606
 10 H s       :     0.818991  s :     0.818991
      pz      :     0.014501  p :     0.054312
      px      :     0.026417
      py      :     0.013394
 11 H s       :     0.821066  s :     0.821066
      pz      :     0.016163  p :     0.054507
      px      :     0.018594
      py      :     0.019749
 12 H s       :     0.820209  s :     0.820209
      pz      :     0.014356  p :     0.064299
      px      :     0.033781
      py      :     0.016162
 13 H s       :     0.817675  s :     0.817675
      pz      :     0.013537  p :     0.056980
      px      :     0.022374
      py      :     0.021069
 14 H s       :     0.814890  s :     0.814890
      pz      :     0.019382  p :     0.058897
      px      :     0.027648
      py      :     0.011867
 15 C s       :     2.768049  s :     2.768049
      pz      :     1.013645  p :     3.031133
      px      :     1.013842
      py      :     1.003646
      dz2     :     0.050281  d :     0.387523
      dxz     :     0.097025
      dyz     :     0.074869
      dx2y2   :     0.071140
      dxy     :     0.094207
      f0      :     0.003886  f :     0.040665
      f+1     :     0.005667
      f-1     :     0.005434
      f+2     :     0.004142
      f-2     :     0.006900
      f+3     :     0.008664
      f-3     :     0.005973
 16 C s       :     2.761588  s :     2.761588
      pz      :     1.022140  p :     3.034457
      px      :     1.008536
      py      :     1.003781
      dz2     :     0.074700  d :     0.402203
      dxz     :     0.062280
      dyz     :     0.062293
      dx2y2   :     0.099981
      dxy     :     0.102949
      f0      :     0.006808  f :     0.041294
      f+1     :     0.003601
      f-1     :     0.001695
      f+2     :     0.005780
      f-2     :     0.006949
      f+3     :     0.009246
      f-3     :     0.007215
 17 C s       :     2.786515  s :     2.786515
      pz      :     1.013935  p :     3.014104
      px      :     0.995019
      py      :     1.005150
      dz2     :     0.075115  d :     0.390152
      dxz     :     0.065160
      dyz     :     0.090953
      dx2y2   :     0.077898
      dxy     :     0.081025
      f0      :     0.004841  f :     0.038967
      f+1     :     0.004453
      f-1     :     0.006510
      f+2     :     0.005492
      f-2     :     0.005750
      f+3     :     0.004720
      f-3     :     0.007201
 18 C s       :     2.762611  s :     2.762611
      pz      :     0.999422  p :     3.025398
      px      :     1.030619
      py      :     0.995357
      dz2     :     0.103989  d :     0.440696
      dxz     :     0.093451
      dyz     :     0.044890
      dx2y2   :     0.112874
      dxy     :     0.085491
      f0      :     0.005696  f :     0.047483
      f+1     :     0.005274
      f-1     :     0.006081
      f+2     :     0.009326
      f-2     :     0.005329
      f+3     :     0.005169
      f-3     :     0.010608
 19 C s       :     2.780974  s :     2.780974
      pz      :     0.997937  p :     3.009418
      px      :     1.028878
      py      :     0.982603
      dz2     :     0.083042  d :     0.411023
      dxz     :     0.090156
      dyz     :     0.052531
      dx2y2   :     0.084690
      dxy     :     0.100604
      f0      :     0.005867  f :     0.042994
      f+1     :     0.005134
      f-1     :     0.004157
      f+2     :     0.008231
      f-2     :     0.004040
      f+3     :     0.008033
      f-3     :     0.007531
 20 H s       :     0.816339  s :     0.816339
      pz      :     0.018765  p :     0.056236
      px      :     0.017440
      py      :     0.020030
 21 H s       :     0.821541  s :     0.821541
      pz      :     0.028516  p :     0.067737
      px      :     0.021098
      py      :     0.018124
 22 H s       :     0.816703  s :     0.816703
      pz      :     0.034171  p :     0.064298
      px      :     0.014748
      py      :     0.015379
 23 H s       :     0.818327  s :     0.818327
      pz      :     0.019496  p :     0.063463
      px      :     0.014018
      py      :     0.029950
 24 H s       :     0.824107  s :     0.824107
      pz      :     0.024954  p :     0.053323
      px      :     0.011740
      py      :     0.016628
 25 H s       :     0.823047  s :     0.823047
      pz      :     0.015640  p :     0.058171
      px      :     0.028496
      py      :     0.014034
 26 H s       :     0.818020  s :     0.818020
      pz      :     0.011721  p :     0.056528
      px      :     0.012856
      py      :     0.031951
 27 H s       :     0.815577  s :     0.815577
      pz      :     0.028981  p :     0.055768
      px      :     0.013349
      py      :     0.013438
 28 H s       :     0.824463  s :     0.824463
      pz      :     0.012077  p :     0.050390
      px      :     0.013052
      py      :     0.025261
 29 H s       :     0.820425  s :     0.820425
      pz      :     0.032018  p :     0.058962
      px      :     0.014586
      py      :     0.012358
 30 C s       :     2.785460  s :     2.785460
      pz      :     1.018705  p :     3.028893
      px      :     1.002918
      py      :     1.007269
      dz2     :     0.068920  d :     0.387786
      dxz     :     0.072271
      dyz     :     0.063165
      dx2y2   :     0.104362
      dxy     :     0.079067
      f0      :     0.004643  f :     0.038058
      f+1     :     0.005618
      f-1     :     0.002662
      f+2     :     0.006216
      f-2     :     0.004522
      f+3     :     0.006456
      f-3     :     0.007942
 31 C s       :     2.799825  s :     2.799825
      pz      :     1.014840  p :     3.030699
      px      :     1.007494
      py      :     1.008364
      dz2     :     0.083573  d :     0.367539
      dxz     :     0.054309
      dyz     :     0.070727
      dx2y2   :     0.062231
      dxy     :     0.096698
      f0      :     0.003816  f :     0.036586
      f+1     :     0.003842
      f-1     :     0.005867
      f+2     :     0.006481
      f-2     :     0.004795
      f+3     :     0.007449
      f-3     :     0.004336
 32 C s       :     2.801882  s :     2.801882
      pz      :     1.010034  p :     3.031111
      px      :     1.009105
      py      :     1.011972
      dz2     :     0.059630  d :     0.379104
      dxz     :     0.094207
      dyz     :     0.070079
      dx2y2   :     0.073483
      dxy     :     0.081705
      f0      :     0.004688  f :     0.036957
      f+1     :     0.006094
      f-1     :     0.004345
      f+2     :     0.004676
      f-2     :     0.004744
      f+3     :     0.007182
      f-3     :     0.005228
 33 C s       :     2.786680  s :     2.786680
      pz      :     1.014027  p :     3.024365
      px      :     1.005764
      py      :     1.004573
      dz2     :     0.094773  d :     0.389776
      dxz     :     0.069017
      dyz     :     0.042397
      dx2y2   :     0.103107
      dxy     :     0.080483
      f0      :     0.004948  f :     0.040071
      f+1     :     0.004578
      f-1     :     0.002132
      f+2     :     0.008803
      f-2     :     0.006559
      f+3     :     0.005663
      f-3     :     0.007389
 34 C s       :     2.755564  s :     2.755564
      pz      :     1.031816  p :     3.048511
      px      :     0.997166
      py      :     1.019530
      dz2     :     0.042887  d :     0.399270
      dxz     :     0.102725
      dyz     :     0.081347
      dx2y2   :     0.072627
      dxy     :     0.099683
      f0      :     0.004518  f :     0.040655
      f+1     :     0.004368
      f-1     :     0.006542
      f+2     :     0.004594
      f-2     :     0.006131
      f+3     :     0.006223
      f-3     :     0.008280
 35 H s       :     0.823107  s :     0.823107
      pz      :     0.016158  p :     0.056190
      px      :     0.011216
      py      :     0.028816
 36 H s       :     0.822116  s :     0.822116
      pz      :     0.031200  p :     0.057805
      px      :     0.014457
      py      :     0.012148
 37 H s       :     0.821856  s :     0.821856
      pz      :     0.028825  p :     0.055791
      px      :     0.011744
      py      :     0.015223
 38 H s       :     0.822175  s :     0.822175
      pz      :     0.011933  p :     0.056785
      px      :     0.019758
      py      :     0.025094
 39 H s       :     0.819477  s :     0.819477
      pz      :     0.015193  p :     0.054617
      px      :     0.013494
      py      :     0.025930
 40 H s       :     0.827139  s :     0.827139
      pz      :     0.025112  p :     0.054282
      px      :     0.017770
      py      :     0.011400
 41 H s       :     0.820262  s :     0.820262
      pz      :     0.013456  p :     0.049806
      px      :     0.010477
      py      :     0.025873
 42 H s       :     0.821827  s :     0.821827
      pz      :     0.036371  p :     0.061328
      px      :     0.012730
      py      :     0.012226
 43 H s       :     0.818135  s :     0.818135
      pz      :     0.024509  p :     0.068521
      px      :     0.022085
      py      :     0.021928
 44 H s       :     0.822752  s :     0.822752
      pz      :     0.023623  p :     0.067418
      px      :     0.026182
      py      :     0.017613
 45 C s       :     2.773107  s :     2.773107
      pz      :     1.000853  p :     3.010730
      px      :     1.008477
      py      :     1.001400
      dz2     :     0.100585  d :     0.427928
      dxz     :     0.108926
      dyz     :     0.042617
      dx2y2   :     0.100644
      dxy     :     0.075156
      f0      :     0.006069  f :     0.043994
      f+1     :     0.007614
      f-1     :     0.005185
      f+2     :     0.005090
      f-2     :     0.007370
      f+3     :     0.007142
      f-3     :     0.005524
 46 C s       :     2.773011  s :     2.773011
      pz      :     1.007187  p :     3.038369
      px      :     1.009618
      py      :     1.021564
      dz2     :     0.092835  d :     0.392267
      dxz     :     0.057519
      dyz     :     0.081176
      dx2y2   :     0.059190
      dxy     :     0.101547
      f0      :     0.005469  f :     0.040426
      f+1     :     0.006704
      f-1     :     0.005861
      f+2     :     0.005241
      f-2     :     0.004994
      f+3     :     0.006932
      f-3     :     0.005226
 47 C s       :     2.782689  s :     2.782689
      pz      :     1.008184  p :     3.026294
      px      :     0.992265
      py      :     1.025845
      dz2     :     0.077628  d :     0.385363
      dxz     :     0.106072
      dyz     :     0.064601
      dx2y2   :     0.093327
      dxy     :     0.043735
      f0      :     0.007002  f :     0.037865
      f+1     :     0.005087
      f-1     :     0.004991
      f+2     :     0.004593
      f-2     :     0.007853
      f+3     :     0.003019
      f-3     :     0.005319
 48 C s       :     2.777413  s :     2.777413
      pz      :     1.005875  p :     3.033350
      px      :     1.004182
      py      :     1.023293
      dz2     :     0.073584  d :     0.378334
      dxz     :     0.081342
      dyz     :     0.081518
      dx2y2   :     0.065136
      dxy     :     0.076754
      f0      :     0.003933  f :     0.038492
      f+1     :     0.007292
      f-1     :     0.005983
      f+2     :     0.006399
      f-2     :     0.005049
      f+3     :     0.006966
      f-3     :     0.002869
 49 C s       :     2.767252  s :     2.767252
      pz      :     1.016081  p :     3.026652
      px      :     1.006735
      py      :     1.003836
      dz2     :     0.086456  d :     0.411892
      dxz     :     0.086933
      dyz     :     0.087495
      dx2y2   :     0.067519
      dxy     :     0.083488
      f0      :     0.009010  f :     0.043802
      f+1     :     0.006750
      f-1     :     0.003601
      f+2     :     0.008236
      f-2     :     0.006535
      f+3     :     0.003670
      f-3     :     0.006001
 50 H s       :     0.822448  s :     0.822448
      pz      :     0.027236  p :     0.052100
      px      :     0.014267
      py      :     0.010597
 51 H s       :     0.820097  s :     0.820097
      pz      :     0.012979  p :     0.056573
      px      :     0.013402
      py      :     0.030192
 52 H s       :     0.822683  s :     0.822683
      pz      :     0.012570  p :     0.059648
      px      :     0.023769
      py      :     0.023308
 53 H s       :     0.823077  s :     0.823077
      pz      :     0.028066  p :     0.059286
      px      :     0.013372
      py      :     0.017848
 54 H s       :     0.825741  s :     0.825741
      pz      :     0.016808  p :     0.053376
      px      :     0.024364
      py      :     0.012203
 55 H s       :     0.822830  s :     0.822830
      pz      :     0.014682  p :     0.064827
      px      :     0.014681
      py      :     0.035464
 56 H s       :     0.820992  s :     0.820992
      pz      :     0.028801  p :     0.062200
      px      :     0.014936
      py      :     0.018462
 57 H s       :     0.820808  s :     0.820808
      pz      :     0.014083  p :     0.058272
      px      :     0.016223
      py      :     0.027965
 58 H s       :     0.813176  s :     0.813176
      pz      :     0.015703  p :     0.058753
      px      :     0.012930
      py      :     0.030120
 59 H s       :     0.818557  s :     0.818557
      pz      :     0.014726  p :     0.057316
      px      :     0.026161
      py      :     0.016429
 60 C s       :     2.763870  s :     2.763870
      pz      :     1.010142  p :     3.037643
      px      :     1.002838
      py      :     1.024662
      dz2     :     0.079283  d :     0.401797
      dxz     :     0.054356
      dyz     :     0.065639
      dx2y2   :     0.091306
      dxy     :     0.111214
      f0      :     0.007850  f :     0.042240
      f+1     :     0.003583
      f-1     :     0.002090
      f+2     :     0.005712
      f-2     :     0.006355
      f+3     :     0.007075
      f-3     :     0.009575
 61 C s       :     2.755545  s :     2.755545
      pz      :     1.010390  p :     3.026116
      px      :     1.003132
      py      :     1.012594
      dz2     :     0.101370  d :     0.436734
      dxz     :     0.042197
      dyz     :     0.102631
      dx2y2   :     0.114575
      dxy     :     0.075962
      f0      :     0.005462  f :     0.046404
      f+1     :     0.004065
      f-1     :     0.007888
      f+2     :     0.007262
      f-2     :     0.007341
      f+3     :     0.007163
      f-3     :     0.007223
 62 C s       :     2.762750  s :     2.762750
      pz      :     1.012271  p :     3.019605
      px      :     1.000955
      py      :     1.006379
      dz2     :     0.097601  d :     0.414320
      dxz     :     0.092523
      dyz     :     0.038496
      dx2y2   :     0.115273
      dxy     :     0.070427
      f0      :     0.004226  f :     0.043990
      f+1     :     0.007624
      f-1     :     0.005447
      f+2     :     0.004928
      f-2     :     0.007348
      f+3     :     0.006862
      f-3     :     0.007555
 63 C s       :     2.765032  s :     2.765032
      pz      :     1.030757  p :     3.030758
      px      :     1.001945
      py      :     0.998055
      dz2     :     0.088242  d :     0.400756
      dxz     :     0.061671
      dyz     :     0.057917
      dx2y2   :     0.078418
      dxy     :     0.114507
      f0      :     0.006308  f :     0.040176
      f+1     :     0.002467
      f-1     :     0.003805
      f+2     :     0.005552
      f-2     :     0.007668
      f+3     :     0.008036
      f-3     :     0.006340
 64 C s       :     2.787386  s :     2.787386
      pz      :     1.016277  p :     3.024256
      px      :     0.995474
      py      :     1.012505
      dz2     :     0.041494  d :     0.372111
      dxz     :     0.090519
      dyz     :     0.081281
      dx2y2   :     0.094334
      dxy     :     0.064484
      f0      :     0.002818  f :     0.037998
      f+1     :     0.005941
      f-1     :     0.005543
      f+2     :     0.005693
      f-2     :     0.003231
      f+3     :     0.007527
      f-3     :     0.007245
 65 H s       :     0.820859  s :     0.820859
      pz      :     0.019025  p :     0.066277
      px      :     0.021552
      py      :     0.025700
 66 H s       :     0.812622  s :     0.812622
      pz      :     0.033397  p :     0.059138
      px      :     0.013139
      py      :     0.012602
 67 H s       :     0.812637  s :     0.812637
      pz      :     0.029857  p :     0.058776
      px      :     0.013023
      py      :     0.015896
 68 H s       :     0.816335  s :     0.816335
      pz      :     0.015224  p :     0.059415
      px      :     0.031638
      py      :     0.012554
 69 H s       :     0.824390  s :     0.824390
      pz      :     0.014442  p :     0.064519
      px      :     0.013890
      py      :     0.036187
 70 H s       :     0.812148  s :     0.812148
      pz      :     0.027532  p :     0.058374
      px      :     0.017220
      py      :     0.013622
 71 H s       :     0.823237  s :     0.823237
      pz      :     0.015673  p :     0.058797
      px      :     0.022815
      py      :     0.020309
 72 H s       :     0.821954  s :     0.821954
      pz      :     0.036582  p :     0.070487
      px      :     0.018185
      py      :     0.015720
 73 H s       :     0.819530  s :     0.819530
      pz      :     0.023584  p :     0.052849
      px      :     0.019148
      py      :     0.010118
 74 H s       :     0.820176  s :     0.820176
      pz      :     0.021850  p :     0.058854
      px      :     0.012892
      py      :     0.024111
 75 C s       :     2.778278  s :     2.778278
      pz      :     1.019013  p :     3.024820
      px      :     1.009588
      py      :     0.996220
      dz2     :     0.096663  d :     0.385953
      dxz     :     0.037229
      dyz     :     0.071828
      dx2y2   :     0.098486
      dxy     :     0.081747
      f0      :     0.005042  f :     0.038969
      f+1     :     0.002009
      f-1     :     0.004155
      f+2     :     0.008292
      f-2     :     0.006375
      f+3     :     0.007189
      f-3     :     0.005907
 76 C s       :     2.772069  s :     2.772069
      pz      :     1.026430  p :     3.035660
      px      :     1.007763
      py      :     1.001467
      dz2     :     0.043638  d :     0.387309
      dxz     :     0.076022
      dyz     :     0.096184
      dx2y2   :     0.076202
      dxy     :     0.095262
      f0      :     0.003047  f :     0.039733
      f+1     :     0.006999
      f-1     :     0.004435
      f+2     :     0.003610
      f-2     :     0.005712
      f+3     :     0.009510
      f-3     :     0.006421
 77 C s       :     2.779834  s :     2.779834
      pz      :     1.022183  p :     3.024920
      px      :     1.010964
      py      :     0.991774
      dz2     :     0.055192  d :     0.381865
      dxz     :     0.085865
      dyz     :     0.054221
      dx2y2   :     0.100811
      dxy     :     0.085775
      f0      :     0.004418  f :     0.038120
      f+1     :     0.003436
      f-1     :     0.003373
      f+2     :     0.006442
      f-2     :     0.004944
      f+3     :     0.008095
      f-3     :     0.007412
 78 C s       :     2.767117  s :     2.767117
      pz      :     1.026891  p :     3.031358
      px      :     1.022650
      py      :     0.981817
      dz2     :     0.048264  d :     0.410312
      dxz     :     0.067285
      dyz     :     0.101244
      dx2y2   :     0.089999
      dxy     :     0.103520
      f0      :     0.003065  f :     0.042510
      f+1     :     0.005690
      f-1     :     0.004408
      f+2     :     0.006185
      f-2     :     0.006543
      f+3     :     0.006622
      f-3     :     0.009998
 79 C s       :     2.762055  s :     2.762055
      pz      :     1.015695  p :     3.035918
      px      :     1.021341
      py      :     0.998882
      dz2     :     0.059047  d :     0.410916
      dxz     :     0.079758
      dyz     :     0.081986
      dx2y2   :     0.100278
      dxy     :     0.089848
      f0      :     0.003911  f :     0.044014
      f+1     :     0.005718
      f-1     :     0.006858
      f+2     :     0.005578
      f-2     :     0.003742
      f+3     :     0.007664
      f-3     :     0.010544
 80 H s       :     0.822078  s :     0.822078
      pz      :     0.016397  p :     0.063171
      px      :     0.031489
      py      :     0.015285
 81 H s       :     0.827237  s :     0.827237
      pz      :     0.033737  p :     0.059208
      px      :     0.012872
      py      :     0.012599
 82 H s       :     0.821245  s :     0.821245
      pz      :     0.022404  p :     0.060039
      px      :     0.014635
      py      :     0.023000
 83 H s       :     0.823079  s :     0.823079
      pz      :     0.026863  p :     0.063436
      px      :     0.018398
      py      :     0.018175
 84 H s       :     0.817310  s :     0.817310
      pz      :     0.022573  p :     0.060953
      px      :     0.025428
      py      :     0.012953
 85 H s       :     0.819668  s :     0.819668
      pz      :     0.030648  p :     0.056411
      px      :     0.014150
      py      :     0.011613
 86 H s       :     0.818136  s :     0.818136
      pz      :     0.020170  p :     0.054307
      px      :     0.014810
      py      :     0.019327
 87 H s       :     0.819251  s :     0.819251
      pz      :     0.028867  p :     0.064118
      px      :     0.014832
      py      :     0.020419
 88 H s       :     0.804257  s :     0.804257
      pz      :     0.029584  p :     0.059827
      px      :     0.012453
      py      :     0.017790
 89 H s       :     0.816227  s :     0.816227
      pz      :     0.019160  p :     0.063585
      px      :     0.028000
      py      :     0.016426


                      *****************************
                      * MAYER POPULATION ANALYSIS *
                      *****************************

  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.0991     6.0000    -0.0991     3.8692     3.8692     0.0000
  1 C      6.1530     6.0000    -0.1530     3.9206     3.9206    -0.0000
  2 C      6.1902     6.0000    -0.1902     3.8751     3.8751    -0.0000
  3 C      6.1707     6.0000    -0.1707     3.8770     3.8770    -0.0000
  4 C      6.1598     6.0000    -0.1598     3.9465     3.9465     0.0000
  5 H      0.9608     1.0000     0.0392     0.9879     0.9879     0.0000
  6 H      0.9147     1.0000     0.0853     0.9706     0.9706     0.0000
  7 H      0.9272     1.0000     0.0728     0.9747     0.9747    -0.0000
  8 H      0.9303     1.0000     0.0697     0.9769     0.9769    -0.0000
  9 H      0.9137     1.0000     0.0863     0.9645     0.9645    -0.0000
 10 H      0.9289     1.0000     0.0711     0.9675     0.9675    -0.0000
 11 H      0.9208     1.0000     0.0792     0.9773     0.9773    -0.0000
 12 H      0.9090     1.0000     0.0910     0.9779     0.9779    -0.0000
 13 H      0.9091     1.0000     0.0909     0.9794     0.9794     0.0000
 14 H      0.9099     1.0000     0.0901     0.9730     0.9730    -0.0000
 15 C      6.1574     6.0000    -0.1574     3.9108     3.9108    -0.0000
 16 C      6.1184     6.0000    -0.1184     3.8795     3.8795    -0.0000
 17 C      6.1974     6.0000    -0.1974     3.9148     3.9148    -0.0000
 18 C      6.1269     6.0000    -0.1269     3.8537     3.8537    -0.0000
 19 C      6.1890     6.0000    -0.1890     3.8761     3.8761    -0.0000
 20 H      0.9227     1.0000     0.0773     0.9806     0.9806    -0.0000
 21 H      0.9041     1.0000     0.0959     0.9760     0.9760     0.0000
 22 H      0.9292     1.0000     0.0708     0.9830     0.9830     0.0000
 23 H      0.9221     1.0000     0.0779     0.9897     0.9897     0.0000
 24 H      0.9196     1.0000     0.0804     0.9735     0.9735    -0.0000
 25 H      0.9142     1.0000     0.0858     0.9776     0.9776    -0.0000
 26 H      0.9203     1.0000     0.0797     0.9759     0.9759     0.0000
 27 H      0.9326     1.0000     0.0674     0.9770     0.9770     0.0000
 28 H      0.9314     1.0000     0.0686     0.9759     0.9759    -0.0000
 29 H      0.9164     1.0000     0.0836     0.9724     0.9724    -0.0000
 30 C      6.1308     6.0000    -0.1308     3.8596     3.8596     0.0000
 31 C      6.1900     6.0000    -0.1900     3.9071     3.9071    -0.0000
 32 C      6.1590     6.0000    -0.1590     3.8581     3.8581    -0.0000
 33 C      6.1469     6.0000    -0.1469     3.8668     3.8668    -0.0000
 34 C      6.1714     6.0000    -0.1714     3.9022     3.9022    -0.0000
 35 H      0.9233     1.0000     0.0767     0.9781     0.9781     0.0000
 36 H      0.9146     1.0000     0.0854     0.9739     0.9739     0.0000
 37 H      0.9041     1.0000     0.0959     0.9693     0.9693     0.0000
 38 H      0.9107     1.0000     0.0893     0.9802     0.9802    -0.0000
 39 H      0.9128     1.0000     0.0872     0.9692     0.9692    -0.0000
 40 H      0.9134     1.0000     0.0866     0.9779     0.9779     0.0000
 41 H      0.9186     1.0000     0.0814     0.9703     0.9703     0.0000
 42 H      0.9382     1.0000     0.0618     0.9833     0.9833    -0.0000
 43 H      0.9153     1.0000     0.0847     0.9773     0.9773    -0.0000
 44 H      0.9287     1.0000     0.0713     0.9823     0.9823     0.0000
 45 C      6.1514     6.0000    -0.1514     3.8748     3.8748    -0.0000
 46 C      6.1928     6.0000    -0.1928     3.8979     3.8979    -0.0000
 47 C      6.0828     6.0000    -0.0828     3.8540     3.8540    -0.0000
 48 C      6.2141     6.0000    -0.2141     3.9441     3.9441     0.0000
 49 C      6.1077     6.0000    -0.1077     3.8866     3.8866    -0.0000
 50 H      0.9115     1.0000     0.0885     0.9732     0.9732    -0.0000
 51 H      0.9356     1.0000     0.0644     0.9712     0.9712    -0.0000
 52 H      0.9255     1.0000     0.0745     0.9718     0.9718     0.0000
 53 H      0.9057     1.0000     0.0943     0.9766     0.9766    -0.0000
 54 H      1.0102     1.0000    -0.0102     0.9867     0.9867    -0.0000
 55 H      0.9078     1.0000     0.0922     0.9788     0.9788    -0.0000
 56 H      0.9104     1.0000     0.0896     0.9640     0.9640     0.0000
 57 H      0.9085     1.0000     0.0915     0.9795     0.9795     0.0000
 58 H      0.9261     1.0000     0.0739     0.9790     0.9790     0.0000
 59 H      0.9123     1.0000     0.0877     0.9762     0.9762    -0.0000
 60 C      6.1654     6.0000    -0.1654     3.9185     3.9185    -0.0000
 61 C      6.1540     6.0000    -0.1540     3.9057     3.9057     0.0000
 62 C      6.1179     6.0000    -0.1179     3.8810     3.8810    -0.0000
 63 C      6.1772     6.0000    -0.1772     3.9152     3.9152    -0.0000
 64 C      6.1699     6.0000    -0.1699     3.9202     3.9202    -0.0000
 65 H      0.8972     1.0000     0.1028     0.9665     0.9665    -0.0000
 66 H      0.9578     1.0000     0.0422     0.9693     0.9693    -0.0000
 67 H      0.9415     1.0000     0.0585     0.9762     0.9762     0.0000
 68 H      0.9121     1.0000     0.0879     0.9771     0.9771    -0.0000
 69 H      0.8953     1.0000     0.1047     0.9720     0.9720    -0.0000
 70 H      0.9474     1.0000     0.0526     0.9778     0.9778    -0.0000
 71 H      0.9259     1.0000     0.0741     0.9758     0.9758    -0.0000
 72 H      0.9115     1.0000     0.0885     0.9761     0.9761     0.0000
 73 H      0.9240     1.0000     0.0760     0.9882     0.9882     0.0000
 74 H      0.9088     1.0000     0.0912     0.9807     0.9807     0.0000
 75 C      6.1588     6.0000    -0.1588     3.9290     3.9290    -0.0000
 76 C      6.1674     6.0000    -0.1674     3.9218     3.9218     0.0000
 77 C      6.1514     6.0000    -0.1514     3.9210     3.9210    -0.0000
 78 C      6.2250     6.0000    -0.2250     3.9062     3.9062    -0.0000
 79 C      6.0038     6.0000    -0.0038     3.7329     3.7329     0.0000
 80 H      0.9656     1.0000     0.0344     0.9854     0.9854    -0.0000
 81 H      0.9144     1.0000     0.0856     0.9705     0.9705    -0.0000
 82 H      0.9115     1.0000     0.0885     0.9797     0.9797    -0.0000
 83 H      0.9055     1.0000     0.0945     0.9723     0.9723     0.0000
 84 H      0.9070     1.0000     0.0930     0.9752     0.9752    -0.0000
 85 H      0.9103     1.0000     0.0897     0.9786     0.9786     0.0000
 86 H      0.9165     1.0000     0.0835     0.9670     0.9670    -0.0000
 87 H      0.9061     1.0000     0.0939     0.9731     0.9731    -0.0000
 88 H      1.0487     1.0000    -0.0487     1.0646     1.0646    -0.0000
 89 H      0.9231     1.0000     0.0769     0.9711     0.9711    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9613 B(  0-C ,  4-C ) :   0.9912 B(  0-C ,  5-H ) :   0.9883 
B(  0-C ,  6-H ) :   0.9799 B(  1-C ,  2-C ) :   0.9729 B(  1-C ,  7-H ) :   0.9971 
B(  1-C ,  8-H ) :   1.0049 B(  2-C ,  3-C ) :   0.9527 B(  2-C ,  9-H ) :   0.9929 
B(  2-C , 10-H ) :   1.0055 B(  3-C ,  4-C ) :   0.9840 B(  3-C , 11-H ) :   0.9941 
B(  3-C , 12-H ) :   0.9960 B(  4-C , 13-H ) :   0.9936 B(  4-C , 14-H ) :   0.9938 
B( 15-C , 16-C ) :   0.9746 B( 15-C , 19-C ) :   0.9677 B( 15-C , 20-H ) :   0.9921 
B( 15-C , 21-H ) :   0.9905 B( 16-C , 17-C ) :   0.9686 B( 16-C , 22-H ) :   0.9923 
B( 16-C , 23-H ) :   0.9927 B( 17-C , 18-C ) :   0.9726 B( 17-C , 24-H ) :   0.9932 
B( 17-C , 25-H ) :   0.9904 B( 18-C , 19-C ) :   0.9526 B( 18-C , 26-H ) :   0.9854 
B( 18-C , 27-H ) :   0.9960 B( 19-C , 28-H ) :   0.9941 B( 19-C , 29-H ) :   0.9969 
B( 30-C , 31-C ) :   0.9745 B( 30-C , 34-C ) :   0.9633 B( 30-C , 35-H ) :   0.9906 
B( 30-C , 36-H ) :   0.9886 B( 31-C , 32-C ) :   0.9675 B( 31-C , 37-H ) :   0.9862 
B( 31-C , 38-H ) :   0.9897 B( 32-C , 33-C ) :   0.9595 B( 32-C , 39-H ) :   0.9927 
B( 32-C , 40-H ) :   0.9870 B( 33-C , 34-C ) :   0.9644 B( 33-C , 41-H ) :   0.9948 
B( 33-C , 42-H ) :   0.9893 B( 34-C , 43-H ) :   1.0009 B( 34-C , 44-H ) :   0.9933 
B( 45-C , 46-C ) :   0.9600 B( 45-C , 49-C ) :   0.9660 B( 45-C , 50-H ) :   0.9856 
B( 45-C , 51-H ) :   1.0105 B( 46-C , 47-C ) :   0.9696 B( 46-C , 52-H ) :   0.9964 
B( 46-C , 53-H ) :   0.9860 B( 47-C , 48-C ) :   0.9776 B( 47-C , 54-H ) :   1.0030 
B( 47-C , 55-H ) :   0.9856 B( 48-C , 49-C ) :   0.9757 B( 48-C , 56-H ) :   0.9940 
B( 48-C , 57-H ) :   0.9914 B( 49-C , 58-H ) :   0.9985 B( 49-C , 59-H ) :   0.9872 
B( 60-C , 61-C ) :   0.9846 B( 60-C , 64-C ) :   0.9732 B( 60-C , 65-H ) :   0.9821 
B( 60-C , 66-H ) :   1.0020 B( 61-C , 62-C ) :   0.9735 B( 61-C , 67-H ) :   0.9940 
B( 61-C , 68-H ) :   0.9888 B( 62-C , 63-C ) :   0.9679 B( 62-C , 69-H ) :   0.9822 
B( 62-C , 70-H ) :   1.0082 B( 63-C , 64-C ) :   0.9799 B( 63-C , 71-H ) :   0.9953 
B( 63-C , 72-H ) :   1.0015 B( 64-C , 73-H ) :   0.9925 B( 64-C , 74-H ) :   0.9960 
B( 75-C , 76-C ) :   0.9761 B( 75-C , 79-C ) :   0.9496 B( 75-C , 80-H ) :   1.0063 
B( 75-C , 81-H ) :   0.9891 B( 76-C , 77-C ) :   0.9812 B( 76-C , 82-H ) :   0.9933 
B( 76-C , 83-H ) :   0.9973 B( 77-C , 78-C ) :   0.9847 B( 77-C , 84-H ) :   0.9940 
B( 77-C , 85-H ) :   0.9892 B( 78-C , 79-C ) :   0.9133 B( 78-C , 86-H ) :   0.9996 
B( 78-C , 87-H ) :   0.9978 B( 79-C , 88-H ) :   1.0040 B( 79-C , 89-H ) :   0.9843 


-------
TIMINGS
-------

Total SCF time: 0 days 0 hours 4 min 15 sec 

Total time                  ....     255.187 sec
Sum of individual times     ....     251.154 sec  ( 98.4%)

Fock matrix formation       ....     236.950 sec  ( 92.9%)
  Split-RI-J                ....      22.212 sec  (  9.4% of F)
  Chain of spheres X        ....     213.788 sec  ( 90.2% of F)
Diagonalization             ....       2.135 sec  (  0.8%)
Density matrix formation    ....       0.327 sec  (  0.1%)
Population analysis         ....       0.549 sec  (  0.2%)
Initial guess               ....       2.083 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.684 sec  (  0.7%)
SOSCF solution              ....       2.101 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 306.8 MB


           ************************************************************
           *        Program running with 16 parallel MPI-processes    *
           *              working on a common directory               *
           ************************************************************

------------------------------------------------------------------------------
                                ORCA  MP2 
------------------------------------------------------------------------------

Freezing NCore=60 chemical core electrons

   <<< Use J-auxbasis for calculation of Separable RI-J derivative contributions (Dim=2130) >>> 


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.131 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.946 sec)

-----------------
RI-TRANSFORMATION (AUX index driven)
-----------------

Dimension of the orbital-basis         ... 1290
Dimension of the aux-basis             ... 3180
Transformation of internal MOs         ...    0- 119
Transformation of internal/external MOs...    0- 119 to  120-1289
Number Format for Storage              ... Double (8 Byte)
Integral mode                          ... Direct

First Phase: integral generation and transformation of MO indices
  Aux angular momentum 0               ... done (    1.847 sec)
  Aux angular momentum 1               ... done (    2.920 sec)
  Aux angular momentum 2               ... done (    3.103 sec)
  Aux angular momentum 3               ... done (    2.051 sec)
  Aux angular momentum 4               ... done (    0.854 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    11.161 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.809 sec

IA-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.423 sec

  Phase 2 completed in     7.849 sec
RI-Integral transformation completed in    19.019 sec
Opening buffers                              ... done
Frozen core precalculation                   ... done

Starting loop over batches of integrals:

Operator 0  - window                       ... ( 30-119)x(120-1289)
Operator 0  - Memory available             ...  4500 MB
Operator 0  - Memory needed per MO         ...  56.8 MB
Operator 0  - Number of orbitals per batch ... 6
Operator 0  - Number of batches            ... 1

OPERATOR  0   PASS   0:  MOs    30 ...   35 +   36 ...   41 +   42 ...   47 +   48 ...   53
                            +   54 ...   59 +   60 ...   65 +   66 ...   71 +   72 ...   77
                            +   78 ...   83 +   84 ...   89 +   90 ...   95 +   96 ...  101
                            +  102 ...  107 +  108 ...  113 +  114 ...  119
  Reading integrals       ... ok
  Internal MO  32
  Internal MO  35
Closing buffer GIPV ( 0.18 GB; CompressionRatio= 1.00)
Time spent in pair loops =  1232.044 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.085033168 Eh
-----------------------------------------------


---------------------
MP2 DENSITY FORMATION
---------------------

Completing the external part of the density      ... done
Storing the unrelaxed density                    ... done

Calculating G(D)                                 ... done
Completing the Lagrangian                        ... done
Solving the Z-vector equations                   ... 

------------------------------------------------------------------------------
                           ORCA CP-SCF CALCULATION
------------------------------------------------------------------------------

Input orbitals are from        ... MyMol.gbw
Input Perturbation             ... MyMol.pin.tmp
Wavefunction output            ... MyMol.pout.tmp
Perturbation mode              ... Real perturbation (singlet)
Solver                         ... POPLE
Max. number of iterations      ... 128
Convergence tolerance          ... 1.000e-04
Integral handling              ... Direct
COSX GridX                     ... 1
COSX IntAccX                   ... 3.067
COSX Algorithm                 ... Auto
Number of perturbations        ... 1
Number of operators            ... 1
Orbital ranges used for CP-SCF:
 Operator 0:  Orbitals   0...119  to 120...1289
Variables per perturbation     ... 140400

CP-SCF GRIDX
------------

General Integration Accuracy     IntAcc      ... 3.067
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 1 (Lebedev-50)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...    24014
Total number of batches                      ...      417
Average number of points per batch           ...       57
Average number of grid points per atom       ...      267

Memory available               ... 4101.1 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6431e-01 (   9.7 sec)
     CP-SCF ITERATION   1:   3.4867e-02 (   9.8 sec)
     CP-SCF ITERATION   2:   7.8151e-03 (  10.0 sec)
     CP-SCF ITERATION   3:   1.5583e-03 (  10.0 sec)
     CP-SCF ITERATION   4:   4.6961e-04 (  10.0 sec)
     CP-SCF ITERATION   5:   9.9184e-05 (  10.0 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

------------------------------------
ENERGY WEIGHTED DENSITY FINALIZATION
------------------------------------

Gathering the parts of the W-matrix              ... done
Forming the Z-density                            ... done
Transforming Z to the AO basis                   ... done
Calculating G(Z)                                 ... done
Finalizing the W-matrix                          ... done
Transforming W to the AO basis and storing       ... done
Entering the RIJONX and RIJCOSX sections

 <<< Calculate the Separable Gradient (Coulomb contribution) with J-auxbasis >>> 

Starting the three-index derivative integrals:

 <<< Calculate the Non-Separable Gradient with C-auxbasis >>>

Starting the three-index derivative integrals:
Operator 0  - Memory available             ...  4500 MB
Operator 0  - Memory needed per MO         ...  62.6 MB
Operator 0  - Number of orbitals per batch ... 6
Operator 0  - Number of batches            ... 1

OPERATOR  0   PASS   0:  MOs    30 ...   35 +   36 ...   41 +   42 ...   47 +   48 ...   53
                            +   54 ...   59 +   60 ...   65 +   66 ...   71 +   72 ...   77
                            +   78 ...   83 +   84 ...   89 +   90 ...   95 +   96 ...  101
                            +  102 ...  107 +  108 ...  113 +  114 ...  119

----------------------------------
MP2 DERIVATIVE INTEGRAL GENERATION
----------------------------------


Input Correlated Electron Density   ... MyMol.pmp2re
Input Energy Weighted Density       ... MyMol.wmp2.tmp
Input SCF Electron Density          ... MyMol.scfp

One-Electron Terms    ...
                        ... One-Electron Terms done

-----------------------------------------------------------
MP2 COSX Grid Generation
-----------------------------------------------------------

General Integration Accuracy     IntAcc      ... 4.871
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   401282
Total number of batches                      ...     6311
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4459
UseSFitting                                  ... on
Two electron COSX terms .... 
                          .... COSX two electron terms done

                *********************************************
                * UNRELAXED MP2 DENSITY POPULATION ANALYSIS *
                *********************************************

------------------------------------------------------------------------------
                           ORCA POPULATION ANALYSIS
------------------------------------------------------------------------------
Input electron density              ... MyMol.pmp2ur
BaseName (.gbw .S,...)              ... MyMol

                    ********************************
                    * MULLIKEN POPULATION ANALYSIS *
                    ********************************

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.108402
   1 C :   -0.161145
   2 C :   -0.198961
   3 C :   -0.177620
   4 C :   -0.167104
   5 H :    0.043721
   6 H :    0.089709
   7 H :    0.077345
   8 H :    0.074056
   9 H :    0.090051
  10 H :    0.075002
  11 H :    0.082996
  12 H :    0.094925
  13 H :    0.094656
  14 H :    0.094039
  15 C :   -0.164758
  16 C :   -0.125585
  17 C :   -0.205275
  18 C :   -0.134681
  19 C :   -0.197095
  20 H :    0.081016
  21 H :    0.099683
  22 H :    0.074739
  23 H :    0.081496
  24 H :    0.084185
  25 H :    0.089623
  26 H :    0.083679
  27 H :    0.071322
  28 H :    0.072414
  29 H :    0.087536
  30 C :   -0.139692
  31 C :   -0.197012
  32 C :   -0.168001
  33 C :   -0.155048
  34 C :   -0.177997
  35 H :    0.080254
  36 H :    0.089768
  37 H :    0.099871
  38 H :    0.093196
  39 H :    0.091560
  40 H :    0.090368
  41 H :    0.085597
  42 H :    0.065484
  43 H :    0.088901
  44 H :    0.074495
  45 C :   -0.159158
  46 C :   -0.200523
  47 C :   -0.090030
  48 C :   -0.221852
  49 C :   -0.115803
  50 H :    0.092443
  51 H :    0.068290
  52 H :    0.077834
  53 H :    0.098160
  54 H :   -0.007042
  55 H :    0.096294
  56 H :    0.093605
  57 H :    0.095610
  58 H :    0.077964
  59 H :    0.091529
  60 C :   -0.174041
  61 C :   -0.162305
  62 C :   -0.126434
  63 C :   -0.185093
  64 C :   -0.177336
  65 H :    0.107309
  66 H :    0.046223
  67 H :    0.063066
  68 H :    0.091943
  69 H :    0.108618
  70 H :    0.056720
  71 H :    0.077791
  72 H :    0.092585
  73 H :    0.080197
  74 H :    0.094995
  75 C :   -0.167489
  76 C :   -0.175810
  77 C :   -0.158907
  78 C :   -0.232875
  79 C :   -0.010346
  80 H :    0.038156
  81 H :    0.089769
  82 H :    0.092557
  83 H :    0.098566
  84 H :    0.096847
  85 H :    0.093511
  86 H :    0.087445
  87 H :    0.097700
  88 H :   -0.044783
  89 H :    0.080791
Sum of atomic charges:   -0.0000000


                     *******************************
                     * LOEWDIN POPULATION ANALYSIS *
                     *******************************

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.268196
   1 C :   -0.255096
   2 C :   -0.288702
   3 C :   -0.232448
   4 C :   -0.228604
   5 H :    0.137375
   6 H :    0.121454
   7 H :    0.135957
   8 H :    0.121996
   9 H :    0.128684
  10 H :    0.128183
  11 H :    0.126145
  12 H :    0.117282
  13 H :    0.127113
  14 H :    0.127957
  15 C :   -0.230692
  16 C :   -0.242542
  17 C :   -0.233893
  18 C :   -0.278758
  19 C :   -0.248314
  20 H :    0.129078
  21 H :    0.112518
  22 H :    0.120654
  23 H :    0.119883
  24 H :    0.124315
  25 H :    0.120599
  26 H :    0.127134
  27 H :    0.130184
  28 H :    0.126814
  29 H :    0.122293
  30 C :   -0.243944
  31 C :   -0.238521
  32 C :   -0.253046
  33 C :   -0.244605
  34 C :   -0.246693
  35 H :    0.122417
  36 H :    0.121890
  37 H :    0.124219
  38 H :    0.122947
  39 H :    0.127658
  40 H :    0.120477
  41 H :    0.131645
  42 H :    0.118627
  43 H :    0.114983
  44 H :    0.111430
  45 C :   -0.259046
  46 C :   -0.247436
  47 C :   -0.235929
  48 C :   -0.231162
  49 C :   -0.252529
  50 H :    0.127240
  51 H :    0.124768
  52 H :    0.119211
  53 H :    0.119464
  54 H :    0.122409
  55 H :    0.114222
  56 H :    0.118556
  57 H :    0.122764
  58 H :    0.129649
  59 H :    0.125840
  60 C :   -0.248909
  61 C :   -0.267630
  62 C :   -0.243915
  63 C :   -0.239956
  64 C :   -0.225751
  65 H :    0.114737
  66 H :    0.129581
  67 H :    0.130108
  68 H :    0.125985
  69 H :    0.112949
  70 H :    0.130833
  71 H :    0.119598
  72 H :    0.109286
  73 H :    0.129506
  74 H :    0.122812
  75 C :   -0.231886
  76 C :   -0.238065
  77 C :   -0.228370
  78 C :   -0.254552
  79 C :   -0.255680
  80 H :    0.116326
  81 H :    0.115360
  82 H :    0.120503
  83 H :    0.115209
  84 H :    0.123481
  85 H :    0.125723
  86 H :    0.129093
  87 H :    0.118340
  88 H :    0.137496
  89 H :    0.121907

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.754873  s :     2.754873
      pz      :     0.993320  p :     3.014923
      px      :     1.003631
      py      :     1.017973
      dz2     :     0.081024  d :     0.445773
      dxz     :     0.064474
      dyz     :     0.115327
      dx2y2   :     0.107100
      dxy     :     0.077847
      f0      :     0.008659  f :     0.052627
      f+1     :     0.006793
      f-1     :     0.007060
      f+2     :     0.005104
      f-2     :     0.010170
      f+3     :     0.007934
      f-3     :     0.006906
  1 C s       :     2.752737  s :     2.752737
      pz      :     0.990201  p :     2.992368
      px      :     1.006913
      py      :     0.995255
      dz2     :     0.106996  d :     0.458683
      dxz     :     0.083913
      dyz     :     0.110679
      dx2y2   :     0.044854
      dxy     :     0.112240
      f0      :     0.009593  f :     0.051307
      f+1     :     0.005305
      f-1     :     0.009780
      f+2     :     0.009524
      f-2     :     0.007067
      f+3     :     0.003832
      f-3     :     0.006207
  2 C s       :     2.755643  s :     2.755643
      pz      :     0.973651  p :     2.986747
      px      :     0.994864
      py      :     1.018232
      dz2     :     0.095828  d :     0.490980
      dxz     :     0.099869
      dyz     :     0.116103
      dx2y2   :     0.088203
      dxy     :     0.090977
      f0      :     0.006067  f :     0.055332
      f+1     :     0.004706
      f-1     :     0.014268
      f+2     :     0.007512
      f-2     :     0.007360
      f+3     :     0.007597
      f-3     :     0.007821
  3 C s       :     2.780330  s :     2.780330
      pz      :     0.970026  p :     3.001748
      px      :     1.015765
      py      :     1.015958
      dz2     :     0.093072  d :     0.404654
      dxz     :     0.061964
      dyz     :     0.094494
      dx2y2   :     0.065008
      dxy     :     0.090116
      f0      :     0.005353  f :     0.045716
      f+1     :     0.005081
      f-1     :     0.009624
      f+2     :     0.006028
      f-2     :     0.009084
      f+3     :     0.005572
      f-3     :     0.004974
  4 C s       :     2.777995  s :     2.777995
      pz      :     0.961757  p :     2.984999
      px      :     1.007151
      py      :     1.016091
      dz2     :     0.070374  d :     0.419561
      dxz     :     0.081543
      dyz     :     0.099127
      dx2y2   :     0.075136
      dxy     :     0.093381
      f0      :     0.008458  f :     0.046049
      f+1     :     0.003880
      f-1     :     0.006742
      f+2     :     0.008416
      f-2     :     0.004322
      f+3     :     0.005609
      f-3     :     0.008621
  5 H s       :     0.800934  s :     0.800934
      pz      :     0.022356  p :     0.061691
      px      :     0.019195
      py      :     0.020139
  6 H s       :     0.810876  s :     0.810876
      pz      :     0.015354  p :     0.067670
      px      :     0.038376
      py      :     0.013940
  7 H s       :     0.801438  s :     0.801438
      pz      :     0.018606  p :     0.062605
      px      :     0.024998
      py      :     0.019001
  8 H s       :     0.810132  s :     0.810132
      pz      :     0.014602  p :     0.067872
      px      :     0.027565
      py      :     0.025705
  9 H s       :     0.815681  s :     0.815681
      pz      :     0.026911  p :     0.055636
      px      :     0.017690
      py      :     0.011035
 10 H s       :     0.811602  s :     0.811602
      pz      :     0.016255  p :     0.060215
      px      :     0.028959
      py      :     0.015001
 11 H s       :     0.813675  s :     0.813675
      pz      :     0.017869  p :     0.060180
      px      :     0.020416
      py      :     0.021896
 12 H s       :     0.812870  s :     0.812870
      pz      :     0.015747  p :     0.069848
      px      :     0.036411
      py      :     0.017690
 13 H s       :     0.810305  s :     0.810305
      pz      :     0.015042  p :     0.062581
      px      :     0.024414
      py      :     0.023125
 14 H s       :     0.807517  s :     0.807517
      pz      :     0.021238  p :     0.064527
      px      :     0.030038
      py      :     0.013250
 15 C s       :     2.766301  s :     2.766301
      pz      :     1.005492  p :     3.004913
      px      :     1.004629
      py      :     0.994792
      dz2     :     0.055595  d :     0.413034
      dxz     :     0.101749
      dyz     :     0.080325
      dx2y2   :     0.076334
      dxy     :     0.099031
      f0      :     0.004633  f :     0.046444
      f+1     :     0.006487
      f-1     :     0.006197
      f+2     :     0.005038
      f-2     :     0.007829
      f+3     :     0.009397
      f-3     :     0.006864
 16 C s       :     2.759810  s :     2.759810
      pz      :     1.014446  p :     3.008017
      px      :     0.998419
      py      :     0.995153
      dz2     :     0.080305  d :     0.427564
      dxz     :     0.067215
      dyz     :     0.067623
      dx2y2   :     0.104470
      dxy     :     0.107953
      f0      :     0.007695  f :     0.047150
      f+1     :     0.004422
      f-1     :     0.002481
      f+2     :     0.006481
      f-2     :     0.007682
      f+3     :     0.010137
      f-3     :     0.008252
 17 C s       :     2.784779  s :     2.784779
      pz      :     1.005849  p :     2.988778
      px      :     0.986747
      py      :     0.996182
      dz2     :     0.080074  d :     0.415616
      dxz     :     0.070591
      dyz     :     0.095891
      dx2y2   :     0.082584
      dxy     :     0.086476
      f0      :     0.005589  f :     0.044720
      f+1     :     0.005221
      f-1     :     0.007393
      f+2     :     0.006236
      f-2     :     0.006743
      f+3     :     0.005554
      f-3     :     0.007984
 18 C s       :     2.760789  s :     2.760789
      pz      :     0.991343  p :     2.999268
      px      :     1.020361
      py      :     0.987565
      dz2     :     0.108739  d :     0.465226
      dxz     :     0.097778
      dyz     :     0.050920
      dx2y2   :     0.117730
      dxy     :     0.090059
      f0      :     0.006541  f :     0.053474
      f+1     :     0.006197
      f-1     :     0.006974
      f+2     :     0.010042
      f-2     :     0.006113
      f+3     :     0.006174
      f-3     :     0.011433
 19 C s       :     2.779173  s :     2.779173
      pz      :     0.990301  p :     2.984276
      px      :     1.019268
      py      :     0.974708
      dz2     :     0.088245  d :     0.436070
      dxz     :     0.094397
      dyz     :     0.058508
      dx2y2   :     0.090226
      dxy     :     0.104695
      f0      :     0.006733  f :     0.048795
      f+1     :     0.005995
      f-1     :     0.004953
      f+2     :     0.009050
      f-2     :     0.004762
      f+3     :     0.008976
      f-3     :     0.008326
 20 H s       :     0.809106  s :     0.809106
      pz      :     0.020492  p :     0.061817
      px      :     0.019344
      py      :     0.021981
 21 H s       :     0.814284  s :     0.814284
      pz      :     0.030728  p :     0.073198
      px      :     0.022896
      py      :     0.019573
 22 H s       :     0.809389  s :     0.809389
      pz      :     0.036996  p :     0.069958
      px      :     0.016159
      py      :     0.016803
 23 H s       :     0.811102  s :     0.811102
      pz      :     0.021102  p :     0.069015
      px      :     0.015474
      py      :     0.032439
 24 H s       :     0.816747  s :     0.816747
      pz      :     0.027355  p :     0.058939
      px      :     0.013198
      py      :     0.018386
 25 H s       :     0.815694  s :     0.815694
      pz      :     0.017132  p :     0.063706
      px      :     0.031052
      py      :     0.015523
 26 H s       :     0.810758  s :     0.810758
      pz      :     0.013084  p :     0.062108
      px      :     0.014282
      py      :     0.034742
 27 H s       :     0.808324  s :     0.808324
      pz      :     0.031725  p :     0.061492
      px      :     0.014821
      py      :     0.014946
 28 H s       :     0.817111  s :     0.817111
      pz      :     0.013601  p :     0.056074
      px      :     0.014690
      py      :     0.027783
 29 H s       :     0.813092  s :     0.813092
      pz      :     0.034762  p :     0.064615
      px      :     0.016105
      py      :     0.013748
 30 C s       :     2.783771  s :     2.783771
      pz      :     1.010947  p :     3.002684
      px      :     0.993010
      py      :     0.998728
      dz2     :     0.074485  d :     0.413664
      dxz     :     0.077192
      dyz     :     0.068728
      dx2y2   :     0.108962
      dxy     :     0.084297
      f0      :     0.005497  f :     0.043824
      f+1     :     0.006442
      f-1     :     0.003399
      f+2     :     0.006981
      f-2     :     0.005334
      f+3     :     0.007321
      f-3     :     0.008851
 31 C s       :     2.798174  s :     2.798174
      pz      :     1.006571  p :     3.004542
      px      :     0.998171
      py      :     0.999799
      dz2     :     0.088631  d :     0.393566
      dxz     :     0.059332
      dyz     :     0.076463
      dx2y2   :     0.067803
      dxy     :     0.101337
      f0      :     0.004590  f :     0.042239
      f+1     :     0.004602
      f-1     :     0.006845
      f+2     :     0.007236
      f-2     :     0.005507
      f+3     :     0.008251
      f-3     :     0.005209
 32 C s       :     2.800174  s :     2.800174
      pz      :     1.001555  p :     3.004894
      px      :     0.999889
      py      :     1.003449
      dz2     :     0.064974  d :     0.405314
      dxz     :     0.098823
      dyz     :     0.076048
      dx2y2   :     0.079054
      dxy     :     0.086416
      f0      :     0.005421  f :     0.042664
      f+1     :     0.006884
      f-1     :     0.005179
      f+2     :     0.005712
      f-2     :     0.005534
      f+3     :     0.007919
      f-3     :     0.006016
 33 C s       :     2.785014  s :     2.785014
      pz      :     1.005902  p :     2.998049
      px      :     0.995576
      py      :     0.996571
      dz2     :     0.099732  d :     0.415713
      dxz     :     0.074271
      dyz     :     0.048485
      dx2y2   :     0.107636
      dxy     :     0.085589
      f0      :     0.005970  f :     0.045829
      f+1     :     0.005378
      f-1     :     0.002852
      f+2     :     0.009501
      f-2     :     0.007348
      f+3     :     0.006531
      f-3     :     0.008250
 34 C s       :     2.753830  s :     2.753830
      pz      :     1.023045  p :     3.021187
      px      :     0.988190
      py      :     1.009953
      dz2     :     0.048235  d :     0.425146
      dxz     :     0.107921
      dyz     :     0.086628
      dx2y2   :     0.077315
      dxy     :     0.105048
      f0      :     0.005283  f :     0.046530
      f+1     :     0.005118
      f-1     :     0.007209
      f+2     :     0.005387
      f-2     :     0.007422
      f+3     :     0.007063
      f-3     :     0.009048
 35 H s       :     0.815692  s :     0.815692
      pz      :     0.017836  p :     0.061891
      px      :     0.012622
      py      :     0.031433
 36 H s       :     0.814649  s :     0.814649
      pz      :     0.033912  p :     0.063461
      px      :     0.015998
      py      :     0.013551
 37 H s       :     0.814459  s :     0.814459
      pz      :     0.031363  p :     0.061322
      px      :     0.013150
      py      :     0.016808
 38 H s       :     0.814737  s :     0.814737
      pz      :     0.013325  p :     0.062317
      px      :     0.021692
      py      :     0.027299
 39 H s       :     0.811961  s :     0.811961
      pz      :     0.016864  p :     0.060380
      px      :     0.015106
      py      :     0.028410
 40 H s       :     0.819608  s :     0.819608
      pz      :     0.027408  p :     0.059914
      px      :     0.019654
      py      :     0.012853
 41 H s       :     0.812815  s :     0.812815
      pz      :     0.015059  p :     0.055539
      px      :     0.011936
      py      :     0.028544
 42 H s       :     0.814299  s :     0.814299
      pz      :     0.039248  p :     0.067074
      px      :     0.014186
      py      :     0.013640
 43 H s       :     0.810792  s :     0.810792
      pz      :     0.026491  p :     0.074225
      px      :     0.023984
      py      :     0.023750
 44 H s       :     0.815430  s :     0.815430
      pz      :     0.025486  p :     0.073140
      px      :     0.028476
      py      :     0.019179
 45 C s       :     2.771296  s :     2.771296
      pz      :     0.992584  p :     2.985023
      px      :     0.998906
      py      :     0.993533
      dz2     :     0.105493  d :     0.452835
      dxz     :     0.113558
      dyz     :     0.048202
      dx2y2   :     0.105151
      dxy     :     0.080432
      f0      :     0.006873  f :     0.049892
      f+1     :     0.008755
      f-1     :     0.005913
      f+2     :     0.005874
      f-2     :     0.008102
      f+3     :     0.007891
      f-3     :     0.006484
 46 C s       :     2.771353  s :     2.771353
      pz      :     0.998397  p :     3.011550
      px      :     1.000379
      py      :     1.012774
      dz2     :     0.098064  d :     0.418284
      dxz     :     0.062623
      dyz     :     0.086577
      dx2y2   :     0.064461
      dxy     :     0.106559
      f0      :     0.006246  f :     0.046248
      f+1     :     0.007478
      f-1     :     0.006976
      f+2     :     0.005940
      f-2     :     0.005754
      f+3     :     0.007674
      f-3     :     0.006180
 47 C s       :     2.780974  s :     2.780974
      pz      :     0.998618  p :     2.999754
      px      :     0.983449
      py      :     1.017688
      dz2     :     0.082578  d :     0.411571
      dxz     :     0.110783
      dyz     :     0.070317
      dx2y2   :     0.098566
      dxy     :     0.049328
      f0      :     0.007760  f :     0.043629
      f+1     :     0.005847
      f-1     :     0.005929
      f+2     :     0.005675
      f-2     :     0.008553
      f+3     :     0.003750
      f-3     :     0.006115
 48 C s       :     2.775753  s :     2.775753
      pz      :     0.997050  p :     3.006775
      px      :     0.994633
      py      :     1.015092
      dz2     :     0.078506  d :     0.404392
      dxz     :     0.086922
      dyz     :     0.086871
      dx2y2   :     0.070231
      dxy     :     0.081863
      f0      :     0.004727  f :     0.044242
      f+1     :     0.008063
      f-1     :     0.006768
      f+2     :     0.007253
      f-2     :     0.006088
      f+3     :     0.007726
      f-3     :     0.003617
 49 C s       :     2.765513  s :     2.765513
      pz      :     1.006392  p :     3.000308
      px      :     0.998141
      py      :     0.995774
      dz2     :     0.090876  d :     0.437023
      dxz     :     0.092424
      dyz     :     0.092388
      dx2y2   :     0.072728
      dxy     :     0.088607
      f0      :     0.009741  f :     0.049686
      f+1     :     0.007659
      f-1     :     0.004403
      f+2     :     0.009078
      f-2     :     0.007582
      f+3     :     0.004411
      f-3     :     0.006812
 50 H s       :     0.815099  s :     0.815099
      pz      :     0.029789  p :     0.057660
      px      :     0.015940
      py      :     0.011931
 51 H s       :     0.812646  s :     0.812646
      pz      :     0.014463  p :     0.062586
      px      :     0.014945
      py      :     0.033178
 52 H s       :     0.815323  s :     0.815323
      pz      :     0.013981  p :     0.065465
      px      :     0.026072
      py      :     0.025412
 53 H s       :     0.815703  s :     0.815703
      pz      :     0.030522  p :     0.064833
      px      :     0.014795
      py      :     0.019516
 54 H s       :     0.818052  s :     0.818052
      pz      :     0.018820  p :     0.059539
      px      :     0.026980
      py      :     0.013739
 55 H s       :     0.815340  s :     0.815340
      pz      :     0.016088  p :     0.070438
      px      :     0.016044
      py      :     0.038306
 56 H s       :     0.813504  s :     0.813504
      pz      :     0.031337  p :     0.067940
      px      :     0.016446
      py      :     0.020157
 57 H s       :     0.813411  s :     0.813411
      pz      :     0.015606  p :     0.063825
      px      :     0.017888
      py      :     0.030332
 58 H s       :     0.805926  s :     0.805926
      pz      :     0.017321  p :     0.064425
      px      :     0.014397
      py      :     0.032708
 59 H s       :     0.811303  s :     0.811303
      pz      :     0.016223  p :     0.062857
      px      :     0.028568
      py      :     0.018066
 60 C s       :     2.762170  s :     2.762170
      pz      :     1.002037  p :     3.010532
      px      :     0.993172
      py      :     1.015323
      dz2     :     0.085050  d :     0.428067
      dxz     :     0.059909
      dyz     :     0.070720
      dx2y2   :     0.096647
      dxy     :     0.115740
      f0      :     0.008757  f :     0.048139
      f+1     :     0.004361
      f-1     :     0.002902
      f+2     :     0.006441
      f-2     :     0.007069
      f+3     :     0.008227
      f-3     :     0.010382
 61 C s       :     2.753783  s :     2.753783
      pz      :     1.002169  p :     2.999596
      px      :     0.994880
      py      :     1.002547
      dz2     :     0.106136  d :     0.461844
      dxz     :     0.048223
      dyz     :     0.107185
      dx2y2   :     0.118860
      dxy     :     0.081440
      f0      :     0.006309  f :     0.052408
      f+1     :     0.004846
      f-1     :     0.008822
      f+2     :     0.008014
      f-2     :     0.008187
      f+3     :     0.008194
      f-3     :     0.008037
 62 C s       :     2.760953  s :     2.760953
      pz      :     1.003983  p :     2.993512
      px      :     0.991382
      py      :     0.998147
      dz2     :     0.102352  d :     0.439578
      dxz     :     0.097245
      dyz     :     0.044441
      dx2y2   :     0.119488
      dxy     :     0.076053
      f0      :     0.005018  f :     0.049872
      f+1     :     0.008482
      f-1     :     0.006272
      f+2     :     0.005661
      f-2     :     0.008206
      f+3     :     0.007648
      f-3     :     0.008586
 63 C s       :     2.763254  s :     2.763254
      pz      :     1.022767  p :     3.004501
      px      :     0.993089
      py      :     0.988644
      dz2     :     0.093501  d :     0.426216
      dxz     :     0.066710
      dyz     :     0.063426
      dx2y2   :     0.083588
      dxy     :     0.118990
      f0      :     0.007241  f :     0.045986
      f+1     :     0.003264
      f-1     :     0.004589
      f+2     :     0.006323
      f-2     :     0.008357
      f+3     :     0.008807
      f-3     :     0.007405
 64 C s       :     2.785759  s :     2.785759
      pz      :     1.008241  p :     2.998003
      px      :     0.986269
      py      :     1.003493
      dz2     :     0.047100  d :     0.398297
      dxz     :     0.095296
      dyz     :     0.086735
      dx2y2   :     0.099868
      dxy     :     0.069297
      f0      :     0.003574  f :     0.043692
      f+1     :     0.006692
      f-1     :     0.006256
      f+2     :     0.006861
      f-2     :     0.003956
      f+3     :     0.008325
      f-3     :     0.008029
 65 H s       :     0.813341  s :     0.813341
      pz      :     0.020637  p :     0.071922
      px      :     0.023422
      py      :     0.027863
 66 H s       :     0.805126  s :     0.805126
      pz      :     0.036488  p :     0.065293
      px      :     0.014649
      py      :     0.014156
 67 H s       :     0.805161  s :     0.805161
      pz      :     0.032634  p :     0.064731
      px      :     0.014469
      py      :     0.017628
 68 H s       :     0.808998  s :     0.808998
      pz      :     0.016669  p :     0.065017
      px      :     0.034384
      py      :     0.013964
 69 H s       :     0.817121  s :     0.817121
      pz      :     0.015754  p :     0.069930
      px      :     0.015227
      py      :     0.038950
 70 H s       :     0.804826  s :     0.804826
      pz      :     0.030277  p :     0.064341
      px      :     0.018961
      py      :     0.015102
 71 H s       :     0.815868  s :     0.815868
      pz      :     0.017180  p :     0.064535
      px      :     0.025028
      py      :     0.022327
 72 H s       :     0.814594  s :     0.814594
      pz      :     0.039440  p :     0.076120
      px      :     0.019590
      py      :     0.017090
 73 H s       :     0.812062  s :     0.812062
      pz      :     0.025758  p :     0.058433
      px      :     0.021144
      py      :     0.011531
 74 H s       :     0.812743  s :     0.812743
      pz      :     0.023779  p :     0.064445
      px      :     0.014307
      py      :     0.026359
 75 C s       :     2.776600  s :     2.776600
      pz      :     1.011181  p :     2.998315
      px      :     1.000934
      py      :     0.986200
      dz2     :     0.101608  d :     0.412242
      dxz     :     0.043401
      dyz     :     0.077020
      dx2y2   :     0.103382
      dxy     :     0.086831
      f0      :     0.006046  f :     0.044729
      f+1     :     0.002732
      f-1     :     0.004955
      f+2     :     0.009009
      f-2     :     0.007137
      f+3     :     0.008009
      f-3     :     0.006842
 76 C s       :     2.770374  s :     2.770374
      pz      :     1.018330  p :     3.009073
      px      :     0.998101
      py      :     0.992641
      dz2     :     0.049186  d :     0.413108
      dxz     :     0.081138
      dyz     :     0.101255
      dx2y2   :     0.080758
      dxy     :     0.100771
      f0      :     0.003805  f :     0.045510
      f+1     :     0.007705
      f-1     :     0.005241
      f+2     :     0.004364
      f-2     :     0.006842
      f+3     :     0.010248
      f-3     :     0.007305
 77 C s       :     2.778139  s :     2.778139
      pz      :     1.014745  p :     2.998923
      px      :     1.002219
      py      :     0.981958
      dz2     :     0.060944  d :     0.407452
      dxz     :     0.091042
      dyz     :     0.059285
      dx2y2   :     0.105172
      dxy     :     0.091008
      f0      :     0.005215  f :     0.043857
      f+1     :     0.004321
      f-1     :     0.004150
      f+2     :     0.007153
      f-2     :     0.005704
      f+3     :     0.008998
      f-3     :     0.008315
 78 C s       :     2.765395  s :     2.765395
      pz      :     1.019115  p :     3.004779
      px      :     1.012870
      py      :     0.972794
      dz2     :     0.054037  d :     0.435994
      dxz     :     0.072538
      dyz     :     0.106115
      dx2y2   :     0.095531
      dxy     :     0.107774
      f0      :     0.003828  f :     0.048384
      f+1     :     0.006373
      f-1     :     0.005334
      f+2     :     0.007122
      f-2     :     0.007284
      f+3     :     0.007679
      f-3     :     0.010764
 79 C s       :     2.760314  s :     2.760314
      pz      :     1.007239  p :     3.008216
      px      :     1.011668
      py      :     0.989310
      dz2     :     0.064746  d :     0.437204
      dxz     :     0.085061
      dyz     :     0.087087
      dx2y2   :     0.106012
      dxy     :     0.094297
      f0      :     0.004755  f :     0.049946
      f+1     :     0.006456
      f-1     :     0.007640
      f+2     :     0.006658
      f-2     :     0.004509
      f+3     :     0.008572
      f-3     :     0.011357
 80 H s       :     0.814548  s :     0.814548
      pz      :     0.017997  p :     0.069126
      px      :     0.034313
      py      :     0.016816
 81 H s       :     0.819693  s :     0.819693
      pz      :     0.036649  p :     0.064946
      px      :     0.014252
      py      :     0.014046
 82 H s       :     0.813876  s :     0.813876
      pz      :     0.024312  p :     0.065621
      px      :     0.016122
      py      :     0.025187
 83 H s       :     0.815693  s :     0.815693
      pz      :     0.029124  p :     0.069098
      px      :     0.020067
      py      :     0.019908
 84 H s       :     0.809983  s :     0.809983
      pz      :     0.024477  p :     0.066536
      px      :     0.027711
      py      :     0.014348
 85 H s       :     0.812354  s :     0.812354
      pz      :     0.033193  p :     0.061923
      px      :     0.015710
      py      :     0.013020
 86 H s       :     0.810815  s :     0.810815
      pz      :     0.022063  p :     0.060093
      px      :     0.016584
      py      :     0.021447
 87 H s       :     0.811895  s :     0.811895
      pz      :     0.031248  p :     0.069766
      px      :     0.016183
      py      :     0.022335
 88 H s       :     0.796561  s :     0.796561
      pz      :     0.032273  p :     0.065943
      px      :     0.013968
      py      :     0.019702
 89 H s       :     0.808758  s :     0.808758
      pz      :     0.020950  p :     0.069334
      px      :     0.030349
      py      :     0.018036


                      *****************************
                      * MAYER POPULATION ANALYSIS *
                      *****************************

  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.1084     6.0000    -0.1084     3.9801     3.6584     0.3217
  1 C      6.1611     6.0000    -0.1611     4.0305     3.7097     0.3208
  2 C      6.1990     6.0000    -0.1990     3.9877     3.6641     0.3236
  3 C      6.1776     6.0000    -0.1776     3.9866     3.6610     0.3256
  4 C      6.1671     6.0000    -0.1671     4.0536     3.7299     0.3236
  5 H      0.9563     1.0000     0.0437     0.9980     0.9424     0.0556
  6 H      0.9103     1.0000     0.0897     0.9795     0.9294     0.0501
  7 H      0.9227     1.0000     0.0773     0.9840     0.9303     0.0538
  8 H      0.9259     1.0000     0.0741     0.9865     0.9350     0.0514
  9 H      0.9099     1.0000     0.0901     0.9739     0.9179     0.0560
 10 H      0.9250     1.0000     0.0750     0.9775     0.9219     0.0556
 11 H      0.9170     1.0000     0.0830     0.9868     0.9326     0.0542
 12 H      0.9051     1.0000     0.0949     0.9868     0.9367     0.0500
 13 H      0.9053     1.0000     0.0947     0.9886     0.9361     0.0525
 14 H      0.9060     1.0000     0.0940     0.9822     0.9303     0.0519
 15 C      6.1648     6.0000    -0.1648     4.0174     3.7025     0.3149
 16 C      6.1256     6.0000    -0.1256     3.9853     3.6724     0.3128
 17 C      6.2053     6.0000    -0.2053     4.0257     3.7002     0.3255
 18 C      6.1347     6.0000    -0.1347     3.9601     3.6473     0.3128
 19 C      6.1971     6.0000    -0.1971     3.9872     3.6621     0.3251
 20 H      0.9190     1.0000     0.0810     0.9902     0.9372     0.0530
 21 H      0.9003     1.0000     0.0997     0.9848     0.9373     0.0475
 22 H      0.9253     1.0000     0.0747     0.9926     0.9420     0.0507
 23 H      0.9185     1.0000     0.0815     0.9995     0.9489     0.0506
 24 H      0.9158     1.0000     0.0842     0.9831     0.9293     0.0538
 25 H      0.9104     1.0000     0.0896     0.9869     0.9349     0.0520
 26 H      0.9163     1.0000     0.0837     0.9853     0.9333     0.0520
 27 H      0.9287     1.0000     0.0713     0.9869     0.9339     0.0530
 28 H      0.9276     1.0000     0.0724     0.9860     0.9301     0.0559
 29 H      0.9125     1.0000     0.0875     0.9818     0.9300     0.0518
 30 C      6.1397     6.0000    -0.1397     3.9723     3.6444     0.3279
 31 C      6.1970     6.0000    -0.1970     4.0172     3.6885     0.3287
 32 C      6.1680     6.0000    -0.1680     3.9736     3.6371     0.3365
 33 C      6.1550     6.0000    -0.1550     3.9775     3.6486     0.3289
 34 C      6.1780     6.0000    -0.1780     4.0103     3.6949     0.3154
 35 H      0.9197     1.0000     0.0803     0.9884     0.9336     0.0548
 36 H      0.9102     1.0000     0.0898     0.9830     0.9311     0.0519
 37 H      0.9001     1.0000     0.0999     0.9782     0.9262     0.0520
 38 H      0.9068     1.0000     0.0932     0.9892     0.9367     0.0525
 39 H      0.9084     1.0000     0.0916     0.9783     0.9243     0.0539
 40 H      0.9096     1.0000     0.0904     0.9873     0.9327     0.0546
 41 H      0.9144     1.0000     0.0856     0.9797     0.9243     0.0554
 42 H      0.9345     1.0000     0.0655     0.9937     0.9395     0.0542
 43 H      0.9111     1.0000     0.0889     0.9863     0.9377     0.0487
 44 H      0.9255     1.0000     0.0745     0.9931     0.9407     0.0524
 45 C      6.1592     6.0000    -0.1592     3.9833     3.6614     0.3219
 46 C      6.2005     6.0000    -0.2005     4.0096     3.6842     0.3255
 47 C      6.0900     6.0000    -0.0900     3.9595     3.6335     0.3259
 48 C      6.2219     6.0000    -0.2219     4.0564     3.7305     0.3259
 49 C      6.1158     6.0000    -0.1158     3.9924     3.6784     0.3140
 50 H      0.9076     1.0000     0.0924     0.9825     0.9287     0.0538
 51 H      0.9317     1.0000     0.0683     0.9815     0.9264     0.0551
 52 H      0.9222     1.0000     0.0778     0.9825     0.9280     0.0545
 53 H      0.9018     1.0000     0.0982     0.9855     0.9343     0.0512
 54 H      1.0070     1.0000    -0.0070     1.0012     0.9365     0.0647
 55 H      0.9037     1.0000     0.0963     0.9875     0.9378     0.0497
 56 H      0.9064     1.0000     0.0936     0.9731     0.9220     0.0512
 57 H      0.9044     1.0000     0.0956     0.9883     0.9371     0.0511
 58 H      0.9220     1.0000     0.0780     0.9884     0.9363     0.0521
 59 H      0.9085     1.0000     0.0915     0.9855     0.9344     0.0512
 60 C      6.1740     6.0000    -0.1740     4.0297     3.7027     0.3270
 61 C      6.1623     6.0000    -0.1623     4.0158     3.6979     0.3179
 62 C      6.1264     6.0000    -0.1264     3.9886     3.6716     0.3170
 63 C      6.1851     6.0000    -0.1851     4.0247     3.7051     0.3197
 64 C      6.1773     6.0000    -0.1773     4.0298     3.7025     0.3273
 65 H      0.8927     1.0000     0.1073     0.9745     0.9271     0.0474
 66 H      0.9538     1.0000     0.0462     0.9807     0.9236     0.0571
 67 H      0.9369     1.0000     0.0631     0.9859     0.9332     0.0527
 68 H      0.9081     1.0000     0.0919     0.9862     0.9352     0.0510
 69 H      0.8914     1.0000     0.1086     0.9806     0.9327     0.0479
 70 H      0.9433     1.0000     0.0567     0.9883     0.9342     0.0542
 71 H      0.9222     1.0000     0.0778     0.9860     0.9325     0.0534
 72 H      0.9074     1.0000     0.0926     0.9850     0.9370     0.0481
 73 H      0.9198     1.0000     0.0802     0.9973     0.9429     0.0544
 74 H      0.9050     1.0000     0.0950     0.9897     0.9379     0.0518
 75 C      6.1675     6.0000    -0.1675     4.0395     3.7088     0.3307
 76 C      6.1758     6.0000    -0.1758     4.0317     3.7107     0.3210
 77 C      6.1589     6.0000    -0.1589     4.0278     3.7091     0.3187
 78 C      6.2329     6.0000    -0.2329     4.0192     3.6931     0.3261
 79 C      6.0103     6.0000    -0.0103     3.8365     3.5183     0.3182
 80 H      0.9618     1.0000     0.0382     0.9971     0.9419     0.0553
 81 H      0.9102     1.0000     0.0898     0.9796     0.9278     0.0518
 82 H      0.9074     1.0000     0.0926     0.9886     0.9381     0.0505
 83 H      0.9014     1.0000     0.0986     0.9810     0.9315     0.0495
 84 H      0.9032     1.0000     0.0968     0.9843     0.9338     0.0505
 85 H      0.9065     1.0000     0.0935     0.9878     0.9357     0.0522
 86 H      0.9126     1.0000     0.0874     0.9765     0.9212     0.0553
 87 H      0.9023     1.0000     0.0977     0.9821     0.9315     0.0506
 88 H      1.0448     1.0000    -0.0448     1.0788     1.0179     0.0609
 89 H      0.9192     1.0000     0.0808     0.9818     0.9298     0.0521

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8989 B(  0-C ,  4-C ) :   0.9317 B(  0-C ,  5-H ) :   0.9438 
B(  0-C ,  6-H ) :   0.9394 B(  1-C ,  2-C ) :   0.9131 B(  1-C ,  7-H ) :   0.9531 
B(  1-C ,  8-H ) :   0.9636 B(  2-C ,  3-C ) :   0.8935 B(  2-C ,  9-H ) :   0.9475 
B(  2-C , 10-H ) :   0.9610 B(  3-C ,  4-C ) :   0.9137 B(  3-C , 11-H ) :   0.9506 
B(  3-C , 12-H ) :   0.9561 B(  4-C , 13-H ) :   0.9514 B(  4-C , 14-H ) :   0.9524 
B( 15-C , 16-C ) :   0.9158 B( 15-C , 19-C ) :   0.9021 B( 15-C , 20-H ) :   0.9501 
B( 15-C , 21-H ) :   0.9532 B( 16-C , 17-C ) :   0.9033 B( 16-C , 22-H ) :   0.9525 
B( 16-C , 23-H ) :   0.9532 B( 17-C , 18-C ) :   0.9115 B( 17-C , 24-H ) :   0.9504 
B( 17-C , 25-H ) :   0.9492 B( 18-C , 19-C ) :   0.8929 B( 18-C , 26-H ) :   0.9444 
B( 18-C , 27-H ) :   0.9541 B( 19-C , 28-H ) :   0.9497 B( 19-C , 29-H ) :   0.9556 
B( 30-C , 31-C ) :   0.9092 B( 30-C , 34-C ) :   0.9012 B( 30-C , 35-H ) :   0.9474 
B( 30-C , 36-H ) :   0.9472 B( 31-C , 32-C ) :   0.9018 B( 31-C , 37-H ) :   0.9445 
B( 31-C , 38-H ) :   0.9477 B( 32-C , 33-C ) :   0.8948 B( 32-C , 39-H ) :   0.9488 
B( 32-C , 40-H ) :   0.9432 B( 33-C , 34-C ) :   0.9014 B( 33-C , 41-H ) :   0.9498 
B( 33-C , 42-H ) :   0.9469 B( 34-C , 43-H ) :   0.9624 B( 34-C , 44-H ) :   0.9530 
B( 45-C , 46-C ) :   0.8973 B( 45-C , 49-C ) :   0.9047 B( 45-C , 50-H ) :   0.9427 
B( 45-C , 51-H ) :   0.9663 B( 46-C , 47-C ) :   0.9059 B( 46-C , 52-H ) :   0.9535 
B( 46-C , 53-H ) :   0.9452 B( 47-C , 48-C ) :   0.9120 B( 47-C , 54-H ) :   0.9533 
B( 47-C , 55-H ) :   0.9460 B( 48-C , 49-C ) :   0.9141 B( 48-C , 56-H ) :   0.9526 
B( 48-C , 57-H ) :   0.9505 B( 49-C , 58-H ) :   0.9569 B( 49-C , 59-H ) :   0.9470 
B( 60-C , 61-C ) :   0.9229 B( 60-C , 64-C ) :   0.9074 B( 60-C , 65-H ) :   0.9439 
B( 60-C , 66-H ) :   0.9560 B( 61-C , 62-C ) :   0.9125 B( 61-C , 67-H ) :   0.9520 
B( 61-C , 68-H ) :   0.9484 B( 62-C , 63-C ) :   0.9032 B( 62-C , 69-H ) :   0.9445 
B( 62-C , 70-H ) :   0.9654 B( 63-C , 64-C ) :   0.9171 B( 63-C , 71-H ) :   0.9534 
B( 63-C , 72-H ) :   0.9635 B( 64-C , 73-H ) :   0.9486 B( 64-C , 74-H ) :   0.9544 
B( 75-C , 76-C ) :   0.9109 B( 75-C , 79-C ) :   0.8831 B( 75-C , 80-H ) :   0.9630 
B( 75-C , 81-H ) :   0.9473 B( 76-C , 77-C ) :   0.9188 B( 76-C , 82-H ) :   0.9530 
B( 76-C , 83-H ) :   0.9575 B( 77-C , 78-C ) :   0.9207 B( 77-C , 84-H ) :   0.9537 
B( 77-C , 85-H ) :   0.9476 B( 78-C , 79-C ) :   0.8533 B( 78-C , 86-H ) :   0.9547 
B( 78-C , 87-H ) :   0.9575 B( 79-C , 88-H ) :   0.9582 B( 79-C , 89-H ) :   0.9433 



                *******************************************
                * RELAXED MP2 DENSITY POPULATION ANALYSIS *
                *******************************************

------------------------------------------------------------------------------
                           ORCA POPULATION ANALYSIS
------------------------------------------------------------------------------
Input electron density              ... MyMol.pmp2re
BaseName (.gbw .S,...)              ... MyMol

                    ********************************
                    * MULLIKEN POPULATION ANALYSIS *
                    ********************************

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.194178
   1 C :   -0.223172
   2 C :   -0.235412
   3 C :   -0.231290
   4 C :   -0.198531
   5 H :    0.078322
   6 H :    0.115242
   7 H :    0.111295
   8 H :    0.103679
   9 H :    0.115715
  10 H :    0.103296
  11 H :    0.108064
  12 H :    0.117029
  13 H :    0.116859
  14 H :    0.114257
  15 C :   -0.214317
  16 C :   -0.195281
  17 C :   -0.243086
  18 C :   -0.187185
  19 C :   -0.236365
  20 H :    0.106030
  21 H :    0.121428
  22 H :    0.103071
  23 H :    0.111033
  24 H :    0.106948
  25 H :    0.113475
  26 H :    0.108494
  27 H :    0.096197
  28 H :    0.097143
  29 H :    0.111261
  30 C :   -0.198132
  31 C :   -0.233436
  32 C :   -0.227429
  33 C :   -0.196428
  34 C :   -0.222638
  35 H :    0.107696
  36 H :    0.111231
  37 H :    0.119005
  38 H :    0.116423
  39 H :    0.112453
  40 H :    0.116036
  41 H :    0.108299
  42 H :    0.090141
  43 H :    0.114735
  44 H :    0.101445
  45 C :   -0.204202
  46 C :   -0.253168
  47 C :   -0.148677
  48 C :   -0.264282
  49 C :   -0.170341
  50 H :    0.114039
  51 H :    0.095457
  52 H :    0.109731
  53 H :    0.121200
  54 H :    0.023055
  55 H :    0.120994
  56 H :    0.121126
  57 H :    0.117319
  58 H :    0.103481
  59 H :    0.112342
  60 C :   -0.251408
  61 C :   -0.207304
  62 C :   -0.177345
  63 C :   -0.238053
  64 C :   -0.221340
  65 H :    0.132685
  66 H :    0.083025
  67 H :    0.092439
  68 H :    0.117441
  69 H :    0.128233
  70 H :    0.085008
  71 H :    0.104159
  72 H :    0.118319
  73 H :    0.111434
  74 H :    0.117053
  75 C :   -0.224760
  76 C :   -0.231163
  77 C :   -0.206437
  78 C :   -0.265897
  79 C :   -0.101481
  80 H :    0.079165
  81 H :    0.112719
  82 H :    0.116129
  83 H :    0.122561
  84 H :    0.118450
  85 H :    0.116152
  86 H :    0.110253
  87 H :    0.123816
  88 H :    0.005413
  89 H :    0.113243
Sum of atomic charges:   -0.0000000


                     *******************************
                     * LOEWDIN POPULATION ANALYSIS *
                     *******************************

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.288073
   1 C :   -0.275537
   2 C :   -0.309493
   3 C :   -0.251638
   4 C :   -0.248262
   5 H :    0.147819
   6 H :    0.129640
   7 H :    0.147034
   8 H :    0.130576
   9 H :    0.140717
  10 H :    0.140118
  11 H :    0.136767
  12 H :    0.125765
  13 H :    0.136932
  14 H :    0.137570
  15 C :   -0.250330
  16 C :   -0.262445
  17 C :   -0.253434
  18 C :   -0.298531
  19 C :   -0.268318
  20 H :    0.139817
  21 H :    0.120264
  22 H :    0.130207
  23 H :    0.128231
  24 H :    0.134986
  25 H :    0.130633
  26 H :    0.137325
  27 H :    0.140371
  28 H :    0.138612
  29 H :    0.131645
  30 C :   -0.263825
  31 C :   -0.258529
  32 C :   -0.273234
  33 C :   -0.264615
  34 C :   -0.266088
  35 H :    0.132000
  36 H :    0.132328
  37 H :    0.133898
  38 H :    0.133117
  39 H :    0.138527
  40 H :    0.130432
  41 H :    0.143296
  42 H :    0.127258
  43 H :    0.123614
  44 H :    0.120058
  45 C :   -0.279066
  46 C :   -0.267269
  47 C :   -0.255811
  48 C :   -0.250675
  49 C :   -0.271858
  50 H :    0.138686
  51 H :    0.134634
  52 H :    0.128579
  53 H :    0.129435
  54 H :    0.132906
  55 H :    0.123042
  56 H :    0.127286
  57 H :    0.132813
  58 H :    0.139433
  59 H :    0.135669
  60 C :   -0.268968
  61 C :   -0.286980
  62 C :   -0.262463
  63 C :   -0.259039
  64 C :   -0.245262
  65 H :    0.122758
  66 H :    0.139162
  67 H :    0.139795
  68 H :    0.136049
  69 H :    0.121450
  70 H :    0.141734
  71 H :    0.130543
  72 H :    0.117545
  73 H :    0.140225
  74 H :    0.132984
  75 C :   -0.250793
  76 C :   -0.256718
  77 C :   -0.248087
  78 C :   -0.274348
  79 C :   -0.275218
  80 H :    0.125634
  81 H :    0.124717
  82 H :    0.130652
  83 H :    0.124066
  84 H :    0.132765
  85 H :    0.136225
  86 H :    0.139823
  87 H :    0.128005
  88 H :    0.148154
  89 H :    0.130582

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.761109  s :     2.761109
      pz      :     1.000426  p :     3.038386
      px      :     1.014513
      py      :     1.023446
      dz2     :     0.079145  d :     0.436181
      dxz     :     0.063066
      dyz     :     0.113241
      dx2y2   :     0.103929
      dxy     :     0.076801
      f0      :     0.008771  f :     0.052398
      f+1     :     0.006756
      f-1     :     0.006930
      f+2     :     0.005209
      f-2     :     0.010026
      f+3     :     0.007712
      f-3     :     0.006994
  1 C s       :     2.759035  s :     2.759035
      pz      :     0.992465  p :     3.015347
      px      :     1.020023
      py      :     1.002858
      dz2     :     0.106815  d :     0.450182
      dxz     :     0.082344
      dyz     :     0.108084
      dx2y2   :     0.044882
      dxy     :     0.108057
      f0      :     0.009556  f :     0.050974
      f+1     :     0.005264
      f-1     :     0.009755
      f+2     :     0.009512
      f-2     :     0.006984
      f+3     :     0.003810
      f-3     :     0.006094
  2 C s       :     2.760873  s :     2.760873
      pz      :     0.981388  p :     3.012181
      px      :     1.012781
      py      :     1.018012
      dz2     :     0.094968  d :     0.481450
      dxz     :     0.096109
      dyz     :     0.113601
      dx2y2   :     0.085707
      dxy     :     0.091063
      f0      :     0.005977  f :     0.054988
      f+1     :     0.004554
      f-1     :     0.014369
      f+2     :     0.007346
      f-2     :     0.007377
      f+3     :     0.007560
      f-3     :     0.007805
  3 C s       :     2.786574  s :     2.786574
      pz      :     0.972453  p :     3.024479
      px      :     1.028729
      py      :     1.023297
      dz2     :     0.091084  d :     0.395058
      dxz     :     0.061578
      dyz     :     0.092047
      dx2y2   :     0.062277
      dxy     :     0.088072
      f0      :     0.005264  f :     0.045527
      f+1     :     0.004995
      f-1     :     0.009765
      f+2     :     0.006010
      f-2     :     0.009073
      f+3     :     0.005541
      f-3     :     0.004879
  4 C s       :     2.784120  s :     2.784120
      pz      :     0.970956  p :     3.008917
      px      :     1.018294
      py      :     1.019667
      dz2     :     0.068345  d :     0.409500
      dxz     :     0.078432
      dyz     :     0.098879
      dx2y2   :     0.073793
      dxy     :     0.090050
      f0      :     0.008494  f :     0.045726
      f+1     :     0.003836
      f-1     :     0.006710
      f+2     :     0.008277
      f-2     :     0.004307
      f+3     :     0.005503
      f-3     :     0.008599
  5 H s       :     0.789137  s :     0.789137
      pz      :     0.022887  p :     0.063044
      px      :     0.019512
      py      :     0.020644
  6 H s       :     0.801296  s :     0.801296
      pz      :     0.016112  p :     0.069064
      px      :     0.038237
      py      :     0.014715
  7 H s       :     0.788799  s :     0.788799
      pz      :     0.019118  p :     0.064167
      px      :     0.025399
      py      :     0.019650
  8 H s       :     0.800107  s :     0.800107
      pz      :     0.015364  p :     0.069317
      px      :     0.027903
      py      :     0.026050
  9 H s       :     0.802414  s :     0.802414
      pz      :     0.026987  p :     0.056868
      px      :     0.018209
      py      :     0.011673
 10 H s       :     0.798148  s :     0.798148
      pz      :     0.016775  p :     0.061735
      px      :     0.029310
      py      :     0.015650
 11 H s       :     0.801837  s :     0.801837
      pz      :     0.018248  p :     0.061397
      px      :     0.020773
      py      :     0.022376
 12 H s       :     0.803141  s :     0.803141
      pz      :     0.016380  p :     0.071094
      px      :     0.036347
      py      :     0.018366
 13 H s       :     0.799330  s :     0.799330
      pz      :     0.015665  p :     0.063738
      px      :     0.024593
      py      :     0.023479
 14 H s       :     0.796769  s :     0.796769
      pz      :     0.021648  p :     0.065661
      px      :     0.030087
      py      :     0.013926
 15 C s       :     2.771812  s :     2.771812
      pz      :     1.015534  p :     3.029432
      px      :     1.010104
      py      :     1.003794
      dz2     :     0.055021  d :     0.402858
      dxz     :     0.099978
      dyz     :     0.075916
      dx2y2   :     0.075634
      dxy     :     0.096311
      f0      :     0.004632  f :     0.046228
      f+1     :     0.006394
      f-1     :     0.006166
      f+2     :     0.005034
      f-2     :     0.007721
      f+3     :     0.009473
      f-3     :     0.006807
 16 C s       :     2.765399  s :     2.765399
      pz      :     1.027233  p :     3.032440
      px      :     1.001356
      py      :     1.003851
      dz2     :     0.075126  d :     0.417733
      dxz     :     0.068661
      dyz     :     0.065341
      dx2y2   :     0.103304
      dxy     :     0.105300
      f0      :     0.007443  f :     0.046873
      f+1     :     0.004432
      f-1     :     0.002456
      f+2     :     0.006448
      f-2     :     0.007682
      f+3     :     0.010229
      f-3     :     0.008183
 17 C s       :     2.790857  s :     2.790857
      pz      :     1.016062  p :     3.011906
      px      :     0.993919
      py      :     1.001925
      dz2     :     0.078841  d :     0.406157
      dxz     :     0.069180
      dyz     :     0.092279
      dx2y2   :     0.082451
      dxy     :     0.083406
      f0      :     0.005557  f :     0.044515
      f+1     :     0.005272
      f-1     :     0.007261
      f+2     :     0.006227
      f-2     :     0.006669
      f+3     :     0.005539
      f-3     :     0.007990
 18 C s       :     2.766150  s :     2.766150
      pz      :     1.002131  p :     3.024115
      px      :     1.023889
      py      :     0.998095
      dz2     :     0.105372  d :     0.455058
      dxz     :     0.097517
      dyz     :     0.048406
      dx2y2   :     0.113464
      dxy     :     0.090300
      f0      :     0.006487  f :     0.053208
      f+1     :     0.006086
      f-1     :     0.006906
      f+2     :     0.010123
      f-2     :     0.006068
      f+3     :     0.006141
      f-3     :     0.011397
 19 C s       :     2.784983  s :     2.784983
      pz      :     1.000412  p :     3.008081
      px      :     1.023468
      py      :     0.984200
      dz2     :     0.085199  d :     0.426704
      dxz     :     0.094409
      dyz     :     0.055471
      dx2y2   :     0.087613
      dxy     :     0.104013
      f0      :     0.006631  f :     0.048551
      f+1     :     0.005845
      f-1     :     0.004967
      f+2     :     0.009067
      f-2     :     0.004761
      f+3     :     0.008815
      f-3     :     0.008465
 20 H s       :     0.797139  s :     0.797139
      pz      :     0.020808  p :     0.063044
      px      :     0.019828
      py      :     0.022407
 21 H s       :     0.805319  s :     0.805319
      pz      :     0.030948  p :     0.074417
      px      :     0.023304
      py      :     0.020165
 22 H s       :     0.798399  s :     0.798399
      pz      :     0.037073  p :     0.071394
      px      :     0.016827
      py      :     0.017494
 23 H s       :     0.801520  s :     0.801520
      pz      :     0.021633  p :     0.070249
      px      :     0.016108
      py      :     0.032508
 24 H s       :     0.804925  s :     0.804925
      pz      :     0.027571  p :     0.060089
      px      :     0.013727
      py      :     0.018791
 25 H s       :     0.804460  s :     0.804460
      pz      :     0.017584  p :     0.064906
      px      :     0.031231
      py      :     0.016092
 26 H s       :     0.799206  s :     0.799206
      pz      :     0.013724  p :     0.063469
      px      :     0.015003
      py      :     0.034742
 27 H s       :     0.796827  s :     0.796827
      pz      :     0.031833  p :     0.062802
      px      :     0.015465
      py      :     0.015504
 28 H s       :     0.804060  s :     0.804060
      pz      :     0.014101  p :     0.057329
      px      :     0.015301
      py      :     0.027927
 29 H s       :     0.802508  s :     0.802508
      pz      :     0.034658  p :     0.065847
      px      :     0.016777
      py      :     0.014413
 30 C s       :     2.790121  s :     2.790121
      pz      :     1.023425  p :     3.026463
      px      :     0.995679
      py      :     1.007358
      dz2     :     0.071312  d :     0.403708
      dxz     :     0.076648
      dyz     :     0.065794
      dx2y2   :     0.106837
      dxy     :     0.083117
      f0      :     0.005354  f :     0.043533
      f+1     :     0.006338
      f-1     :     0.003433
      f+2     :     0.006938
      f-2     :     0.005294
      f+3     :     0.007369
      f-3     :     0.008807
 31 C s       :     2.804699  s :     2.804699
      pz      :     1.017047  p :     3.028883
      px      :     1.003553
      py      :     1.008283
      dz2     :     0.085769  d :     0.382966
      dxz     :     0.060104
      dyz     :     0.072084
      dx2y2   :     0.066844
      dxy     :     0.098164
      f0      :     0.004602  f :     0.041982
      f+1     :     0.004555
      f-1     :     0.006659
      f+2     :     0.007274
      f-2     :     0.005505
      f+3     :     0.008217
      f-3     :     0.005170
 32 C s       :     2.806956  s :     2.806956
      pz      :     1.010203  p :     3.028732
      px      :     1.006010
      py      :     1.012519
      dz2     :     0.064616  d :     0.395190
      dxz     :     0.096541
      dyz     :     0.071679
      dx2y2   :     0.076919
      dxy     :     0.085436
      f0      :     0.005386  f :     0.042356
      f+1     :     0.006814
      f-1     :     0.005165
      f+2     :     0.005594
      f-2     :     0.005491
      f+3     :     0.007861
      f-3     :     0.006044
 33 C s       :     2.791598  s :     2.791598
      pz      :     1.016188  p :     3.022107
      px      :     0.997591
      py      :     1.008328
      dz2     :     0.095635  d :     0.405359
      dxz     :     0.074431
      dyz     :     0.046306
      dx2y2   :     0.104808
      dxy     :     0.084178
      f0      :     0.005703  f :     0.045550
      f+1     :     0.005414
      f-1     :     0.002908
      f+2     :     0.009461
      f-2     :     0.007345
      f+3     :     0.006566
      f-3     :     0.008153
 34 C s       :     2.759585  s :     2.759585
      pz      :     1.033665  p :     3.045082
      px      :     0.994834
      py      :     1.016583
      dz2     :     0.049265  d :     0.415207
      dxz     :     0.103539
      dyz     :     0.083089
      dx2y2   :     0.078167
      dxy     :     0.101148
      f0      :     0.005227  f :     0.046213
      f+1     :     0.005152
      f-1     :     0.007190
      f+2     :     0.005421
      f-2     :     0.007092
      f+3     :     0.007018
      f-3     :     0.009113
 35 H s       :     0.804994  s :     0.804994
      pz      :     0.018347  p :     0.063007
      px      :     0.013218
      py      :     0.031441
 36 H s       :     0.802896  s :     0.802896
      pz      :     0.033966  p :     0.064776
      px      :     0.016586
      py      :     0.014224
 37 H s       :     0.803738  s :     0.803738
      pz      :     0.031374  p :     0.062364
      px      :     0.013746
      py      :     0.017244
 38 H s       :     0.803479  s :     0.803479
      pz      :     0.013894  p :     0.063404
      px      :     0.022102
      py      :     0.027409
 39 H s       :     0.799875  s :     0.799875
      pz      :     0.017288  p :     0.061598
      px      :     0.015758
      py      :     0.028552
 40 H s       :     0.808597  s :     0.808597
      pz      :     0.027481  p :     0.060971
      px      :     0.020029
      py      :     0.013461
 41 H s       :     0.799954  s :     0.799954
      pz      :     0.015455  p :     0.056751
      px      :     0.012541
      py      :     0.028755
 42 H s       :     0.804454  s :     0.804454
      pz      :     0.039085  p :     0.068288
      px      :     0.014834
      py      :     0.014369
 43 H s       :     0.800622  s :     0.800622
      pz      :     0.027052  p :     0.075764
      px      :     0.024410
      py      :     0.024302
 44 H s       :     0.805278  s :     0.805278
      pz      :     0.026015  p :     0.074664
      px      :     0.028745
      py      :     0.019904
 45 C s       :     2.777216  s :     2.777216
      pz      :     1.000912  p :     3.008934
      px      :     1.002238
      py      :     1.005784
      dz2     :     0.102981  d :     0.443364
      dxz     :     0.110387
      dyz     :     0.048035
      dx2y2   :     0.103149
      dxy     :     0.078812
      f0      :     0.006960  f :     0.049553
      f+1     :     0.008509
      f-1     :     0.005847
      f+2     :     0.005908
      f-2     :     0.008083
      f+3     :     0.007921
      f-3     :     0.006324
 46 C s       :     2.777488  s :     2.777488
      pz      :     1.006172  p :     3.036040
      px      :     1.007450
      py      :     1.022418
      dz2     :     0.095154  d :     0.407768
      dxz     :     0.063551
      dyz     :     0.082419
      dx2y2   :     0.064447
      dxy     :     0.102198
      f0      :     0.006372  f :     0.045973
      f+1     :     0.007386
      f-1     :     0.006728
      f+2     :     0.005880
      f-2     :     0.005867
      f+3     :     0.007706
      f-3     :     0.006035
 47 C s       :     2.787506  s :     2.787506
      pz      :     1.003524  p :     3.023022
      px      :     0.991420
      py      :     1.028078
      dz2     :     0.082489  d :     0.401978
      dxz     :     0.106768
      dyz     :     0.068505
      dx2y2   :     0.094625
      dxy     :     0.049591
      f0      :     0.007752  f :     0.043304
      f+1     :     0.005911
      f-1     :     0.005819
      f+2     :     0.005520
      f-2     :     0.008536
      f+3     :     0.003755
      f-3     :     0.006012
 48 C s       :     2.781952  s :     2.781952
      pz      :     1.004617  p :     3.030708
      px      :     1.000225
      py      :     1.025866
      dz2     :     0.078034  d :     0.394034
      dxz     :     0.083562
      dyz     :     0.083459
      dx2y2   :     0.069879
      dxy     :     0.079100
      f0      :     0.004678  f :     0.043981
      f+1     :     0.008160
      f-1     :     0.006640
      f+2     :     0.007262
      f-2     :     0.005959
      f+3     :     0.007601
      f-3     :     0.003681
 49 C s       :     2.771172  s :     2.771172
      pz      :     1.011982  p :     3.024403
      px      :     1.006994
      py      :     1.005427
      dz2     :     0.090891  d :     0.426861
      dxz     :     0.089323
      dyz     :     0.089294
      dx2y2   :     0.071503
      dxy     :     0.085851
      f0      :     0.009741  f :     0.049421
      f+1     :     0.007582
      f-1     :     0.004458
      f+2     :     0.009054
      f-2     :     0.007478
      f+3     :     0.004413
      f-3     :     0.006694
 50 H s       :     0.802393  s :     0.802393
      pz      :     0.029941  p :     0.058922
      px      :     0.016453
      py      :     0.012527
 51 H s       :     0.801368  s :     0.801368
      pz      :     0.015086  p :     0.063998
      px      :     0.015592
      py      :     0.033320
 52 H s       :     0.804659  s :     0.804659
      pz      :     0.014648  p :     0.066762
      px      :     0.026411
      py      :     0.025704
 53 H s       :     0.804448  s :     0.804448
      pz      :     0.030674  p :     0.066117
      px      :     0.015388
      py      :     0.020055
 54 H s       :     0.806117  s :     0.806117
      pz      :     0.019357  p :     0.060977
      px      :     0.027308
      py      :     0.014313
 55 H s       :     0.805212  s :     0.805212
      pz      :     0.016754  p :     0.071746
      px      :     0.016692
      py      :     0.038300
 56 H s       :     0.803489  s :     0.803489
      pz      :     0.031445  p :     0.069225
      px      :     0.017103
      py      :     0.020676
 57 H s       :     0.802119  s :     0.802119
      pz      :     0.016167  p :     0.065068
      px      :     0.018424
      py      :     0.030477
 58 H s       :     0.794846  s :     0.794846
      pz      :     0.017944  p :     0.065721
      px      :     0.015116
      py      :     0.032661
 59 H s       :     0.800221  s :     0.800221
      pz      :     0.016726  p :     0.064109
      px      :     0.028839
      py      :     0.018544
 60 C s       :     2.768582  s :     2.768582
      pz      :     1.014745  p :     3.033969
      px      :     0.996934
      py      :     1.022290
      dz2     :     0.079521  d :     0.418600
      dxz     :     0.059847
      dyz     :     0.070394
      dx2y2   :     0.095271
      dxy     :     0.113567
      f0      :     0.008493  f :     0.047818
      f+1     :     0.004397
      f-1     :     0.002853
      f+2     :     0.006452
      f-2     :     0.007015
      f+3     :     0.008028
      f-3     :     0.010580
 61 C s       :     2.759546  s :     2.759546
      pz      :     1.013960  p :     3.023382
      px      :     1.004552
      py      :     1.004870
      dz2     :     0.103152  d :     0.451962
      dxz     :     0.046879
      dyz     :     0.105516
      dx2y2   :     0.115644
      dxy     :     0.080771
      f0      :     0.006188  f :     0.052089
      f+1     :     0.004918
      f-1     :     0.008639
      f+2     :     0.007977
      f-2     :     0.008196
      f+3     :     0.008066
      f-3     :     0.008104
 62 C s       :     2.766617  s :     2.766617
      pz      :     1.015239  p :     3.016068
      px      :     0.995600
      py      :     1.005229
      dz2     :     0.099620  d :     0.430153
      dxz     :     0.095165
      dyz     :     0.043618
      dx2y2   :     0.116871
      dxy     :     0.074880
      f0      :     0.004958  f :     0.049624
      f+1     :     0.008294
      f-1     :     0.006291
      f+2     :     0.005675
      f-2     :     0.008241
      f+3     :     0.007757
      f-3     :     0.008407
 63 C s       :     2.768691  s :     2.768691
      pz      :     1.034082  p :     3.028227
      px      :     1.000769
      py      :     0.993376
      dz2     :     0.089372  d :     0.416475
      dxz     :     0.066285
      dyz     :     0.062164
      dx2y2   :     0.082928
      dxy     :     0.115725
      f0      :     0.006972  f :     0.045646
      f+1     :     0.003234
      f-1     :     0.004661
      f+2     :     0.006297
      f-2     :     0.008320
      f+3     :     0.008914
      f-3     :     0.007248
 64 C s       :     2.792149  s :     2.792149
      pz      :     1.020169  p :     3.021804
      px      :     0.991348
      py      :     1.010287
      dz2     :     0.046732  d :     0.387834
      dxz     :     0.092586
      dyz     :     0.082558
      dx2y2   :     0.095507
      dxy     :     0.070450
      f0      :     0.003564  f :     0.043476
      f+1     :     0.006565
      f-1     :     0.006249
      f+2     :     0.006660
      f-2     :     0.004017
      f+3     :     0.008345
      f-3     :     0.008075
 65 H s       :     0.803876  s :     0.803876
      pz      :     0.021272  p :     0.073366
      px      :     0.023861
      py      :     0.028233
 66 H s       :     0.794072  s :     0.794072
      pz      :     0.036531  p :     0.066766
      px      :     0.015276
      py      :     0.014959
 67 H s       :     0.793968  s :     0.793968
      pz      :     0.032915  p :     0.066238
      px      :     0.015109
      py      :     0.018214
 68 H s       :     0.797524  s :     0.797524
      pz      :     0.017246  p :     0.066427
      px      :     0.034568
      py      :     0.014613
 69 H s       :     0.807264  s :     0.807264
      pz      :     0.016460  p :     0.071286
      px      :     0.015933
      py      :     0.038893
 70 H s       :     0.792441  s :     0.792441
      pz      :     0.030669  p :     0.065825
      px      :     0.019485
      py      :     0.015672
 71 H s       :     0.803485  s :     0.803485
      pz      :     0.017778  p :     0.065972
      px      :     0.025478
      py      :     0.022716
 72 H s       :     0.804901  s :     0.804901
      pz      :     0.039431  p :     0.077553
      px      :     0.020279
      py      :     0.017844
 73 H s       :     0.800395  s :     0.800395
      pz      :     0.025863  p :     0.059381
      px      :     0.021408
      py      :     0.012110
 74 H s       :     0.801393  s :     0.801393
      pz      :     0.024113  p :     0.065623
      px      :     0.014896
      py      :     0.026615
 75 C s       :     2.783205  s :     2.783205
      pz      :     1.023547  p :     3.020164
      px      :     1.010182
      py      :     0.986435
      dz2     :     0.097716  d :     0.403003
      dxz     :     0.041573
      dyz     :     0.076934
      dx2y2   :     0.100923
      dxy     :     0.085857
      f0      :     0.005751  f :     0.044421
      f+1     :     0.002790
      f-1     :     0.004986
      f+2     :     0.008978
      f-2     :     0.007109
      f+3     :     0.008017
      f-3     :     0.006790
 76 C s       :     2.776253  s :     2.776253
      pz      :     1.029889  p :     3.032355
      px      :     1.002826
      py      :     0.999640
      dz2     :     0.048704  d :     0.402864
      dxz     :     0.078688
      dyz     :     0.097070
      dx2y2   :     0.081210
      dxy     :     0.097191
      f0      :     0.003784  f :     0.045246
      f+1     :     0.007655
      f-1     :     0.005156
      f+2     :     0.004368
      f-2     :     0.006676
      f+3     :     0.010335
      f-3     :     0.007272
 77 C s       :     2.784178  s :     2.784178
      pz      :     1.028451  p :     3.022968
      px      :     1.009828
      py      :     0.984689
      dz2     :     0.056921  d :     0.397338
      dxz     :     0.087304
      dyz     :     0.060520
      dx2y2   :     0.103540
      dxy     :     0.089052
      f0      :     0.005130  f :     0.043603
      f+1     :     0.004197
      f-1     :     0.004136
      f+2     :     0.007046
      f-2     :     0.005760
      f+3     :     0.009004
      f-3     :     0.008330
 78 C s       :     2.771187  s :     2.771187
      pz      :     1.033397  p :     3.028710
      px      :     1.018429
      py      :     0.976884
      dz2     :     0.052018  d :     0.426361
      dxz     :     0.071313
      dyz     :     0.102945
      dx2y2   :     0.093145
      dxy     :     0.106941
      f0      :     0.003796  f :     0.048090
      f+1     :     0.006421
      f-1     :     0.005131
      f+2     :     0.007121
      f-2     :     0.007148
      f+3     :     0.007541
      f-3     :     0.010931
 79 C s       :     2.766760  s :     2.766760
      pz      :     1.019406  p :     3.031735
      px      :     1.015762
      py      :     0.996567
      dz2     :     0.063206  d :     0.427141
      dxz     :     0.082625
      dyz     :     0.083954
      dx2y2   :     0.102691
      dxy     :     0.094664
      f0      :     0.004677  f :     0.049582
      f+1     :     0.006507
      f-1     :     0.007454
      f+2     :     0.006507
      f-2     :     0.004495
      f+3     :     0.008609
      f-3     :     0.011332
 80 H s       :     0.803798  s :     0.803798
      pz      :     0.018551  p :     0.070568
      px      :     0.034605
      py      :     0.017412
 81 H s       :     0.808979  s :     0.808979
      pz      :     0.036698  p :     0.066304
      px      :     0.014932
      py      :     0.014675
 82 H s       :     0.802377  s :     0.802377
      pz      :     0.024617  p :     0.066971
      px      :     0.016751
      py      :     0.025603
 83 H s       :     0.805560  s :     0.805560
      pz      :     0.029422  p :     0.070375
      px      :     0.020540
      py      :     0.020413
 84 H s       :     0.799500  s :     0.799500
      pz      :     0.024800  p :     0.067734
      px      :     0.027969
      py      :     0.014966
 85 H s       :     0.800667  s :     0.800667
      pz      :     0.033233  p :     0.063108
      px      :     0.016268
      py      :     0.013606
 86 H s       :     0.798800  s :     0.798800
      pz      :     0.022455  p :     0.061377
      px      :     0.017244
      py      :     0.021678
 87 H s       :     0.800892  s :     0.800892
      pz      :     0.031607  p :     0.071103
      px      :     0.016817
      py      :     0.022679
 88 H s       :     0.784489  s :     0.784489
      pz      :     0.032298  p :     0.067358
      px      :     0.014689
      py      :     0.020371
 89 H s       :     0.798690  s :     0.798690
      pz      :     0.021538  p :     0.070727
      px      :     0.030484
      py      :     0.018706


                      *****************************
                      * MAYER POPULATION ANALYSIS *
                      *****************************

  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.1942     6.0000    -0.1942     4.0086     3.6916     0.3171
  1 C      6.2232     6.0000    -0.2232     4.0064     3.6897     0.3167
  2 C      6.2354     6.0000    -0.2354     3.9607     3.6424     0.3183
  3 C      6.2313     6.0000    -0.2313     3.9872     3.6656     0.3216
  4 C      6.1985     6.0000    -0.1985     4.0227     3.7039     0.3189
  5 H      0.9217     1.0000     0.0783     0.9872     0.9331     0.0541
  6 H      0.8848     1.0000     0.1152     0.9754     0.9266     0.0489
  7 H      0.8887     1.0000     0.1113     0.9707     0.9185     0.0522
  8 H      0.8963     1.0000     0.1037     0.9785     0.9284     0.0501
  9 H      0.8843     1.0000     0.1157     0.9667     0.9119     0.0548
 10 H      0.8967     1.0000     0.1033     0.9691     0.9148     0.0544
 11 H      0.8919     1.0000     0.1081     0.9774     0.9244     0.0530
 12 H      0.8830     1.0000     0.1170     0.9783     0.9293     0.0491
 13 H      0.8831     1.0000     0.1169     0.9819     0.9305     0.0514
 14 H      0.8857     1.0000     0.1143     0.9764     0.9255     0.0509
 15 C      6.2143     6.0000    -0.2143     4.0036     3.6927     0.3109
 16 C      6.1953     6.0000    -0.1953     3.9894     3.6804     0.3091
 17 C      6.2431     6.0000    -0.2431     3.9997     3.6784     0.3212
 18 C      6.1872     6.0000    -0.1872     3.9482     3.6397     0.3085
 19 C      6.2364     6.0000    -0.2364     3.9620     3.6413     0.3208
 20 H      0.8940     1.0000     0.1060     0.9812     0.9293     0.0520
 21 H      0.8786     1.0000     0.1214     0.9783     0.9317     0.0466
 22 H      0.8969     1.0000     0.1031     0.9811     0.9316     0.0495
 23 H      0.8890     1.0000     0.1110     0.9899     0.9405     0.0494
 24 H      0.8931     1.0000     0.1069     0.9758     0.9229     0.0529
 25 H      0.8865     1.0000     0.1135     0.9786     0.9277     0.0509
 26 H      0.8915     1.0000     0.1085     0.9778     0.9269     0.0509
 27 H      0.9038     1.0000     0.0962     0.9798     0.9278     0.0520
 28 H      0.9029     1.0000     0.0971     0.9788     0.9240     0.0548
 29 H      0.8887     1.0000     0.1113     0.9759     0.9252     0.0507
 30 C      6.1981     6.0000    -0.1981     3.9694     3.6458     0.3236
 31 C      6.2334     6.0000    -0.2334     3.9923     3.6680     0.3242
 32 C      6.2274     6.0000    -0.2274     3.9631     3.6311     0.3320
 33 C      6.1964     6.0000    -0.1964     3.9544     3.6303     0.3241
 34 C      6.2226     6.0000    -0.2226     3.9828     3.6716     0.3112
 35 H      0.8923     1.0000     0.1077     0.9839     0.9304     0.0534
 36 H      0.8888     1.0000     0.1112     0.9753     0.9244     0.0508
 37 H      0.8810     1.0000     0.1190     0.9727     0.9215     0.0511
 38 H      0.8836     1.0000     0.1164     0.9805     0.9291     0.0515
 39 H      0.8875     1.0000     0.1125     0.9710     0.9181     0.0529
 40 H      0.8840     1.0000     0.1160     0.9835     0.9302     0.0533
 41 H      0.8917     1.0000     0.1083     0.9725     0.9182     0.0543
 42 H      0.9099     1.0000     0.0901     0.9949     0.9420     0.0529
 43 H      0.8853     1.0000     0.1147     0.9762     0.9286     0.0476
 44 H      0.8986     1.0000     0.1014     0.9868     0.9359     0.0510
 45 C      6.2042     6.0000    -0.2042     3.9610     3.6437     0.3174
 46 C      6.2532     6.0000    -0.2532     3.9932     3.6721     0.3212
 47 C      6.1487     6.0000    -0.1487     3.9476     3.6261     0.3216
 48 C      6.2643     6.0000    -0.2643     4.0367     3.7153     0.3214
 49 C      6.1703     6.0000    -0.1703     3.9780     3.6680     0.3100
 50 H      0.8860     1.0000     0.1140     0.9754     0.9227     0.0528
 51 H      0.9045     1.0000     0.0955     0.9774     0.9236     0.0538
 52 H      0.8903     1.0000     0.1097     0.9732     0.9202     0.0531
 53 H      0.8788     1.0000     0.1212     0.9772     0.9271     0.0501
 54 H      0.9769     1.0000     0.0231     1.0099     0.9470     0.0629
 55 H      0.8790     1.0000     0.1210     0.9780     0.9294     0.0486
 56 H      0.8789     1.0000     0.1211     0.9676     0.9177     0.0499
 57 H      0.8827     1.0000     0.1173     0.9796     0.9295     0.0501
 58 H      0.8965     1.0000     0.1035     0.9820     0.9310     0.0510
 59 H      0.8877     1.0000     0.1123     0.9784     0.9281     0.0503
 60 C      6.2514     6.0000    -0.2514     4.0306     3.7079     0.3227
 61 C      6.2073     6.0000    -0.2073     3.9922     3.6786     0.3136
 62 C      6.1773     6.0000    -0.1773     3.9654     3.6525     0.3130
 63 C      6.2381     6.0000    -0.2381     4.0060     3.6902     0.3159
 64 C      6.2213     6.0000    -0.2213     4.0111     3.6881     0.3229
 65 H      0.8673     1.0000     0.1327     0.9662     0.9200     0.0462
 66 H      0.9170     1.0000     0.0830     0.9732     0.9179     0.0553
 67 H      0.9076     1.0000     0.0924     0.9791     0.9278     0.0513
 68 H      0.8826     1.0000     0.1174     0.9785     0.9287     0.0498
 69 H      0.8718     1.0000     0.1282     0.9747     0.9278     0.0470
 70 H      0.9150     1.0000     0.0850     0.9770     0.9239     0.0531
 71 H      0.8958     1.0000     0.1042     0.9773     0.9250     0.0523
 72 H      0.8817     1.0000     0.1183     0.9756     0.9286     0.0469
 73 H      0.8886     1.0000     0.1114     0.9890     0.9359     0.0531
 74 H      0.8829     1.0000     0.1171     0.9806     0.9298     0.0508
 75 C      6.2248     6.0000    -0.2248     4.0032     3.6767     0.3265
 76 C      6.2312     6.0000    -0.2312     4.0147     3.6978     0.3169
 77 C      6.2064     6.0000    -0.2064     4.0131     3.6984     0.3147
 78 C      6.2659     6.0000    -0.2659     3.9956     3.6742     0.3213
 79 C      6.1015     6.0000    -0.1015     3.8500     3.5360     0.3140
 80 H      0.9208     1.0000     0.0792     0.9897     0.9363     0.0535
 81 H      0.8873     1.0000     0.1127     0.9759     0.9253     0.0506
 82 H      0.8839     1.0000     0.1161     0.9795     0.9301     0.0494
 83 H      0.8774     1.0000     0.1226     0.9751     0.9267     0.0484
 84 H      0.8816     1.0000     0.1184     0.9766     0.9270     0.0495
 85 H      0.8838     1.0000     0.1162     0.9794     0.9282     0.0511
 86 H      0.8897     1.0000     0.1103     0.9734     0.9193     0.0541
 87 H      0.8762     1.0000     0.1238     0.9732     0.9237     0.0495
 88 H      0.9946     1.0000     0.0054     1.0578     0.9989     0.0589
 89 H      0.8868     1.0000     0.1132     0.9748     0.9241     0.0506

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9110 B(  0-C ,  4-C ) :   0.9470 B(  0-C ,  5-H ) :   0.9321 
B(  0-C ,  6-H ) :   0.9271 B(  1-C ,  2-C ) :   0.9184 B(  1-C ,  7-H ) :   0.9336 
B(  1-C ,  8-H ) :   0.9502 B(  2-C ,  3-C ) :   0.9095 B(  2-C ,  9-H ) :   0.9284 
B(  2-C , 10-H ) :   0.9404 B(  3-C ,  4-C ) :   0.9200 B(  3-C , 11-H ) :   0.9347 
B(  3-C , 12-H ) :   0.9439 B(  4-C , 13-H ) :   0.9368 B(  4-C , 14-H ) :   0.9359 
B( 15-C , 16-C ) :   0.9319 B( 15-C , 19-C ) :   0.9057 B( 15-C , 20-H ) :   0.9359 
B( 15-C , 21-H ) :   0.9431 B( 16-C , 17-C ) :   0.9115 B( 16-C , 22-H ) :   0.9400 
B( 16-C , 23-H ) :   0.9412 B( 17-C , 18-C ) :   0.9205 B( 17-C , 24-H ) :   0.9357 
B( 17-C , 25-H ) :   0.9355 B( 18-C , 19-C ) :   0.9027 B( 18-C , 26-H ) :   0.9334 
B( 18-C , 27-H ) :   0.9402 B( 19-C , 28-H ) :   0.9350 B( 19-C , 29-H ) :   0.9451 
B( 30-C , 31-C ) :   0.9183 B( 30-C , 34-C ) :   0.9123 B( 30-C , 35-H ) :   0.9342 
B( 30-C , 36-H ) :   0.9325 B( 31-C , 32-C ) :   0.9083 B( 31-C , 37-H ) :   0.9311 
B( 31-C , 38-H ) :   0.9343 B( 32-C , 33-C ) :   0.9043 B( 32-C , 39-H ) :   0.9332 
B( 32-C , 40-H ) :   0.9303 B( 33-C , 34-C ) :   0.9036 B( 33-C , 41-H ) :   0.9346 
B( 33-C , 42-H ) :   0.9355 B( 34-C , 43-H ) :   0.9488 B( 34-C , 44-H ) :   0.9400 
B( 45-C , 46-C ) :   0.9022 B( 45-C , 49-C ) :   0.9165 B( 45-C , 50-H ) :   0.9250 
B( 45-C , 51-H ) :   0.9558 B( 46-C , 47-C ) :   0.9164 B( 46-C , 52-H ) :   0.9423 
B( 46-C , 53-H ) :   0.9297 B( 47-C , 48-C ) :   0.9191 B( 47-C , 54-H ) :   0.9363 
B( 47-C , 55-H ) :   0.9337 B( 48-C , 49-C ) :   0.9218 B( 48-C , 56-H ) :   0.9415 
B( 48-C , 57-H ) :   0.9334 B( 49-C , 58-H ) :   0.9462 B( 49-C , 59-H ) :   0.9301 
B( 60-C , 61-C ) :   0.9339 B( 60-C , 64-C ) :   0.9118 B( 60-C , 65-H ) :   0.9339 
B( 60-C , 66-H ) :   0.9411 B( 61-C , 62-C ) :   0.9194 B( 61-C , 67-H ) :   0.9354 
B( 61-C , 68-H ) :   0.9361 B( 62-C , 63-C ) :   0.9087 B( 62-C , 69-H ) :   0.9342 
B( 62-C , 70-H ) :   0.9459 B( 63-C , 64-C ) :   0.9288 B( 63-C , 71-H ) :   0.9375 
B( 63-C , 72-H ) :   0.9507 B( 64-C , 73-H ) :   0.9347 B( 64-C , 74-H ) :   0.9380 
B( 75-C , 76-C ) :   0.9131 B( 75-C , 79-C ) :   0.8887 B( 75-C , 80-H ) :   0.9490 
B( 75-C , 81-H ) :   0.9347 B( 76-C , 77-C ) :   0.9288 B( 76-C , 82-H ) :   0.9391 
B( 76-C , 83-H ) :   0.9446 B( 77-C , 78-C ) :   0.9298 B( 77-C , 84-H ) :   0.9400 
B( 77-C , 85-H ) :   0.9332 B( 78-C , 79-C ) :   0.8736 B( 78-C , 86-H ) :   0.9372 
B( 78-C , 87-H ) :   0.9420 B( 79-C , 88-H ) :   0.9479 B( 79-C , 89-H ) :   0.9325 



-------
TIMINGS
-------

Total time                : 1797.150 sec
Integral trafo            :   19.030 sec (  1.1%)
FC preparation            :   42.743 sec (  2.4%)
I/O of integrals          :    0.595 sec (  0.0%)
K(i,j) Operators          :  100.840 sec (  5.6%)
T(i,j) pair energies      :    8.759 sec (  0.5%)
V-calculation             :    0.131 sec (  0.0%)
V**(-1/2)                 :    0.946 sec (  0.1%)
Gamma(ia|P)               :   92.511 sec (  5.1%)
Gamma-Trafo               :    6.697 sec (  0.4%)
D(virtual)                :    2.780 sec (  0.2%)
D(internal)               :  228.803 sec ( 12.7%)
W(virtual)                :    5.546 sec (  0.3%)
W(internal)               :  534.250 sec ( 29.7%)
L(virtual)                :   95.108 sec (  5.3%)
L(internal)               :    3.346 sec (  0.2%)
G(D)                      :   23.871 sec (  1.3%)
G(Z)                      :   25.021 sec (  1.4%)
Z-Vector Solution         :   61.153 sec (  3.4%)
3-Index Derivative        :  129.790 sec (  7.2%)
2-Index Derivative        :    1.212 sec (  0.1%)
Separable Gradient (RIJ)  :   26.411 sec (  1.5%)
Separable Gradient (COSX) :  186.233 sec ( 10.4%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.249409263 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.02705914   0.03685352   0.00999858
  1:   0.04979975   0.02671002   0.01826577
  2:  -0.02279458   0.01627783   0.07736043
  3:   0.04139479  -0.01161113  -0.01724312
  4:  -0.02541267  -0.06427151   0.02470788
  5:   0.01831495  -0.00737262  -0.00720571
  6:   0.00418207   0.00473302   0.00273824
  7:   0.00023455  -0.00102066  -0.01032891
  8:  -0.01418541   0.00724899  -0.00778032
  9:   0.00249772   0.00953343  -0.03268145
 10:   0.00212086  -0.00929106  -0.00864781
 11:  -0.00695860   0.00565304  -0.01955205
 12:  -0.01775768  -0.01200129  -0.01667491
 13:  -0.01294244   0.00010356  -0.00483739
 14:   0.00617283  -0.00567003  -0.00709789
 15:  -0.00400412  -0.00507147  -0.07529448
 16:  -0.03614594  -0.02134888   0.00619292
 17:  -0.00016693  -0.00396866   0.01267969
 18:  -0.02221358  -0.00379885  -0.01016167
 19:   0.04213698  -0.02536397   0.02506374
 20:  -0.00351961   0.00008549   0.01081189
 21:   0.01510091  -0.01085076   0.03331614
 22:   0.00184445   0.01087734   0.02588858
 23:   0.00113860   0.01267635  -0.01397313
 24:   0.00841047   0.00936812  -0.01544377
 25:   0.00446868   0.00775188   0.00563923
 26:  -0.00969311   0.00620550  -0.00718073
 27:  -0.01512108  -0.00801053   0.00745737
 28:   0.00088463   0.02840911  -0.01035521
 29:   0.01670156   0.00294973   0.00526460
 30:   0.00493395   0.00546417  -0.00805077
 31:  -0.01646120  -0.00984593   0.02139548
 32:   0.01280800  -0.01770271  -0.00878196
 33:   0.00275609  -0.01613046  -0.02556340
 34:   0.03750391   0.01083470   0.00866046
 35:  -0.00553744  -0.01425757  -0.00349225
 36:  -0.00266555   0.00496615   0.00510399
 37:   0.00066114   0.01039811   0.01330682
 38:  -0.00199787  -0.01267617  -0.00671074
 39:   0.00856385   0.01761585   0.01356973
 40:  -0.01194535  -0.00312353  -0.02186687
 41:   0.00462448   0.02354422   0.02412941
 42:  -0.00074283  -0.00283422  -0.00398276
 43:  -0.01437535  -0.02145570  -0.03875782
 44:  -0.01670426   0.02325342   0.02772830
 45:   0.00893404  -0.02433181  -0.04610014
 46:  -0.01055715   0.00212644   0.00944045
 47:   0.03361280  -0.02873562   0.02937166
 48:   0.01281359   0.00797681  -0.02099371
 49:  -0.00765787   0.00844491  -0.00038221
 50:   0.00581541  -0.00295484   0.02305511
 51:   0.00000738   0.00057935  -0.01324637
 52:   0.00396046   0.00037123   0.01080616
 53:  -0.01124898   0.00888043   0.00261986
 54:  -0.02128308   0.01168445  -0.01089261
 55:  -0.00113779   0.02059626  -0.00630951
 56:   0.00473649  -0.00895434   0.00653952
 57:  -0.00227481  -0.00287311  -0.00631544
 58:  -0.01549121   0.00900207   0.01343246
 59:  -0.00059168  -0.00311409   0.00758114
 60:   0.02653314   0.01752281  -0.03618992
 61:   0.00540523   0.03322459  -0.01662400
 62:   0.00793363  -0.05271422   0.04256008
 63:   0.01298488   0.02732419  -0.05080033
 64:  -0.01158484   0.00596086   0.00399484
 65:  -0.01116401  -0.02386937   0.01321550
 66:  -0.01108504  -0.01873900   0.00431702
 67:  -0.00841457   0.00371186  -0.00554338
 68:  -0.00876178  -0.01367320  -0.00763782
 69:   0.00021852   0.02070565  -0.01098769
 70:  -0.00575290   0.01261663   0.00626306
 71:   0.00737588  -0.00644159  -0.00833202
 72:   0.01143612  -0.01375417   0.04862288
 73:  -0.01742760   0.00862890   0.01983203
 74:   0.00338648   0.00293838  -0.00024546
 75:   0.00818338   0.00139222   0.01633407
 76:  -0.00432623  -0.02614006  -0.02041354
 77:   0.00057300  -0.01480112   0.01322040
 78:   0.01346562  -0.01485905  -0.01083816
 79:  -0.01371352   0.02987788  -0.05153044
 80:  -0.01269487   0.00663542  -0.00307474
 81:   0.00161112  -0.00336490   0.00060296
 82:   0.00595678   0.00482709  -0.00105848
 83:  -0.00311856   0.00613713   0.01865125
 84:   0.00827185   0.00143277  -0.00386919
 85:  -0.00290584   0.00065798  -0.00944538
 86:   0.00941926   0.02606843   0.00720040
 87:   0.00361073   0.00285830   0.02818652
 88:  -0.01373302  -0.00890065   0.00572092
 89:   0.00013614  -0.00796832   0.01160932

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.296868
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1573.4 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.249409263477
-------------------------   --------------------


                            ***************************************
                            *     ORCA property calculations      *
                            ***************************************

                                    ---------------------
                                    Active property flags
                                    ---------------------
   (+) Dipole Moment


------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.scfp
The origin for moment calculation is the CENTER OF MASS  = (25.761158, 25.076063 32.968709)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.02968      -0.95335      -0.24691
Nuclear contribution   :      0.18477       0.78727       0.20887
                        -----------------------------------------
Total Dipole Moment    :      0.15509      -0.16608      -0.03804
                        -----------------------------------------
Magnitude (a.u.)       :      0.23040
Magnitude (Debye)      :      0.58563



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004064     0.002013     0.001785 
Rotational constants in MHz :   121.832567    60.362988    53.512979 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.131769    -0.144695    -0.121589 
x,y,z [Debye]:     0.334931    -0.367785    -0.309054 

 

                         *** MP2 UNRELAXED DENSITY ***

------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2ur
The origin for moment calculation is the CENTER OF MASS  = (25.761158, 25.076063 32.968709)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.02863      -0.95284      -0.24709
Nuclear contribution   :      0.18477       0.78727       0.20887
                        -----------------------------------------
Total Dipole Moment    :      0.15614      -0.16557      -0.03822
                        -----------------------------------------
Magnitude (a.u.)       :      0.23077
Magnitude (Debye)      :      0.58657



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004064     0.002013     0.001785 
Rotational constants in MHz :   121.832567    60.362988    53.512979 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.131084    -0.145241    -0.122379 
x,y,z [Debye]:     0.333188    -0.369172    -0.311063 

 

                           *** MP2 RELAXED DENSITY ***

------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2re
The origin for moment calculation is the CENTER OF MASS  = (25.761158, 25.076063 32.968709)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.04014      -0.91924      -0.23366
Nuclear contribution   :      0.18477       0.78727       0.20887
                        -----------------------------------------
Total Dipole Moment    :      0.14463      -0.13196      -0.02479
                        -----------------------------------------
Magnitude (a.u.)       :      0.19735
Magnitude (Debye)      :      0.50163



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004064     0.002013     0.001785 
Rotational constants in MHz :   121.832567    60.362988    53.512979 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.102446    -0.120721    -0.117809 
x,y,z [Debye]:     0.260398    -0.306849    -0.299446 

 

Timings for individual modules:

Sum of individual times         ...     2064.425 sec (=  34.407 min)
GTO integral calculation        ...        5.762 sec (=   0.096 min)   0.3 %
SCF iterations                  ...      257.901 sec (=   4.298 min)  12.5 %
MP2 module                      ...     1800.762 sec (=  30.013 min)  87.2 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 31 seconds 63 msec
