
                                 *****************
                                 * 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  19.93  20.21  15.71  #1
| 14>   C  19.36  18.79  15.29  #2
| 15>   C  17.85  18.94  15.45  #3
| 16>   C  17.47  20.15  16.23  #4
| 17>   C  18.77  20.97  16.35  #5
| 18>   H  20.27  20.78  14.92  #6
| 19>   H  20.82  20.28  16.33  #7
| 20>   H  19.8  18.1  15.98  #8
| 21>   H  19.7  18.47  14.29  #9
| 22>   H  17.53  18.06  15.99  #10
| 23>   H  17.29  18.85  14.52  #11
| 24>   H  16.97  19.87  17.16  #12
| 25>   H  16.77  20.68  15.61  #13
| 26>   H  19.03  21.22  17.4  #14
| 27>   H  18.54  21.94  15.87  #15
| 28>   C  17.3  22.32  21.9  #16
| 29>   C  17.22  22.4  20.39  #17
| 30>   C  18.13  23.62  19.98  #18
| 31>   C  18.89  24.06  21.24  #19
| 32>   C  18.31  23.33  22.46  #20
| 33>   H  17.58  21.37  22.19  #21
| 34>   H  16.4  22.55  22.43  #22
| 35>   H  16.12  22.44  20.1  #23
| 36>   H  17.63  21.53  19.95  #24
| 37>   H  17.43  24.29  19.63  #25
| 38>   H  18.74  23.39  19.11  #26
| 39>   H  18.91  25.17  21.24  #27
| 40>   H  19.93  23.7  21.06  #28
| 41>   H  17.84  24.02  23.1  #29
| 42>   H  19.1  22.8  23.03  #30
| 43>   C  15.1  22.99  17.16  #31
| 44>   C  15.46  24.17  16.19  #32
| 45>   C  14.59  24.04  14.94  #33
| 46>   C  13.97  22.64  14.96  #34
| 47>   C  14.16  22.03  16.33  #35
| 48>   H  14.72  23.34  18.09  #36
| 49>   H  16.06  22.45  17.4  #37
| 50>   H  16.54  24.04  16.03  #38
| 51>   H  15.38  25.16  16.65  #39
| 52>   H  15.25  24.19  14.07  #40
| 53>   H  13.92  24.91  14.84  #41
| 54>   H  14.4  21.95  14.21  #42
| 55>   H  12.95  22.82  14.76  #43
| 56>   H  14.68  21.16  16.27  #44
| 57>   H  13.31  21.77  16.96  #45
| 58>   C  17.99  17.21  21.53  #46
| 59>   C  17.15  18.4  21.33  #47
| 60>   C  17.05  18.58  19.85  #48
| 61>   C  18.19  17.8  19.18  #49
| 62>   C  18.75  16.88  20.21  #50
| 63>   H  17.5  16.37  21.97  #51
| 64>   H  18.75  17.44  22.23  #52
| 65>   H  17.62  19.29  21.85  #53
| 66>   H  16.15  18.18  21.76  #54
| 67>   H  17.1  19.65  19.51  #55
| 68>   H  16.11  18.28  19.43  #56
| 69>   H  18.97  18.52  18.8  #57
| 70>   H  17.77  17.25  18.29  #58
| 71>   H  19.79  17.09  20.38  #59
| 72>   H  18.74  15.83  19.86  #60
| 73>   C  24.33  17.56  15  #61
| 74>   C  23.29  18.59  14.63  #62
| 75>   C  24  19.93  14.91  #63
| 76>   C  25.09  19.69  16.01  #64
| 77>   C  25.19  18.12  16.15  #65
| 78>   H  24.98  17.4  14.13  #66
| 79>   H  23.81  16.65  15.34  #67
| 80>   H  22.4  18.46  15.32  #68
| 81>   H  23.02  18.54  13.63  #69
| 82>   H  23.23  20.66  15.19  #70
| 83>   H  24.51  20.32  13.98  #71
| 84>   H  24.65  20.09  16.86  #72
| 85>   H  26.12  20.21  15.93  #73
| 86>   H  24.7  17.84  17.07  #74
| 87>   H  26.22  17.75  16.14  #75
| 88>   C  21.86  24.72  15.55  #76
| 89>   C  22.56  23.33  15.51  #77
| 90>   C  23.86  23.49  14.68  #78
| 91>   C  24.04  24.99  14.48  #79
| 92>   C  22.66  25.67  14.63  #80
| 93>   H  21.57  25.13  16.53  #81
| 94>   H  20.82  24.64  15.31  #82
| 95>   H  21.82  22.56  15.16  #83
| 96>   H  22.71  23.04  16.54  #84
| 97>   H  23.74  22.91  13.85  #85
| 98>   H  24.69  23.03  15.26  #86
| 99>   H  24.37  25.21  13.41  #87
|100>   H  24.88  25.46  15.01  #88
|101>   H  22.27  25.8  13.61  #89
|102>   H  22.89  26.58  15.09  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     19.930000   20.210000   15.710000
  C     19.360000   18.790000   15.290000
  C     17.850000   18.940000   15.450000
  C     17.470000   20.150000   16.230000
  C     18.770000   20.970000   16.350000
  H     20.270000   20.780000   14.920000
  H     20.820000   20.280000   16.330000
  H     19.800000   18.100000   15.980000
  H     19.700000   18.470000   14.290000
  H     17.530000   18.060000   15.990000
  H     17.290000   18.850000   14.520000
  H     16.970000   19.870000   17.160000
  H     16.770000   20.680000   15.610000
  H     19.030000   21.220000   17.400000
  H     18.540000   21.940000   15.870000
  C     17.300000   22.320000   21.900000
  C     17.220000   22.400000   20.390000
  C     18.130000   23.620000   19.980000
  C     18.890000   24.060000   21.240000
  C     18.310000   23.330000   22.460000
  H     17.580000   21.370000   22.190000
  H     16.400000   22.550000   22.430000
  H     16.120000   22.440000   20.100000
  H     17.630000   21.530000   19.950000
  H     17.430000   24.290000   19.630000
  H     18.740000   23.390000   19.110000
  H     18.910000   25.170000   21.240000
  H     19.930000   23.700000   21.060000
  H     17.840000   24.020000   23.100000
  H     19.100000   22.800000   23.030000
  C     15.100000   22.990000   17.160000
  C     15.460000   24.170000   16.190000
  C     14.590000   24.040000   14.940000
  C     13.970000   22.640000   14.960000
  C     14.160000   22.030000   16.330000
  H     14.720000   23.340000   18.090000
  H     16.060000   22.450000   17.400000
  H     16.540000   24.040000   16.030000
  H     15.380000   25.160000   16.650000
  H     15.250000   24.190000   14.070000
  H     13.920000   24.910000   14.840000
  H     14.400000   21.950000   14.210000
  H     12.950000   22.820000   14.760000
  H     14.680000   21.160000   16.270000
  H     13.310000   21.770000   16.960000
  C     17.990000   17.210000   21.530000
  C     17.150000   18.400000   21.330000
  C     17.050000   18.580000   19.850000
  C     18.190000   17.800000   19.180000
  C     18.750000   16.880000   20.210000
  H     17.500000   16.370000   21.970000
  H     18.750000   17.440000   22.230000
  H     17.620000   19.290000   21.850000
  H     16.150000   18.180000   21.760000
  H     17.100000   19.650000   19.510000
  H     16.110000   18.280000   19.430000
  H     18.970000   18.520000   18.800000
  H     17.770000   17.250000   18.290000
  H     19.790000   17.090000   20.380000
  H     18.740000   15.830000   19.860000
  C     24.330000   17.560000   15.000000
  C     23.290000   18.590000   14.630000
  C     24.000000   19.930000   14.910000
  C     25.090000   19.690000   16.010000
  C     25.190000   18.120000   16.150000
  H     24.980000   17.400000   14.130000
  H     23.810000   16.650000   15.340000
  H     22.400000   18.460000   15.320000
  H     23.020000   18.540000   13.630000
  H     23.230000   20.660000   15.190000
  H     24.510000   20.320000   13.980000
  H     24.650000   20.090000   16.860000
  H     26.120000   20.210000   15.930000
  H     24.700000   17.840000   17.070000
  H     26.220000   17.750000   16.140000
  C     21.860000   24.720000   15.550000
  C     22.560000   23.330000   15.510000
  C     23.860000   23.490000   14.680000
  C     24.040000   24.990000   14.480000
  C     22.660000   25.670000   14.630000
  H     21.570000   25.130000   16.530000
  H     20.820000   24.640000   15.310000
  H     21.820000   22.560000   15.160000
  H     22.710000   23.040000   16.540000
  H     23.740000   22.910000   13.850000
  H     24.690000   23.030000   15.260000
  H     24.370000   25.210000   13.410000
  H     24.880000   25.460000   15.010000
  H     22.270000   25.800000   13.610000
  H     22.890000   26.580000   15.090000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   37.662242   38.191365   29.687598
   1 C     6.0000    0    12.011   36.585098   35.507954   28.893913
   2 C     6.0000    0    12.011   33.731611   35.791413   29.196269
   3 C     6.0000    0    12.011   33.013516   38.077982   30.670255
   4 C     6.0000    0    12.011   35.470160   39.627557   30.897022
   5 H     1.0000    0     1.008   38.304749   39.268509   28.194714
   6 H     1.0000    0     1.008   39.344098   38.323646   30.859228
   7 H     1.0000    0     1.008   37.416577   34.204043   30.197824
   8 H     1.0000    0     1.008   37.227605   34.903242   27.004186
   9 H     1.0000    0     1.008   33.126899   34.128454   30.216721
  10 H     1.0000    0     1.008   32.673365   35.621338   27.438823
  11 H     1.0000    0     1.008   32.068652   37.548858   32.427700
  12 H     1.0000    0     1.008   31.690707   39.079536   29.498625
  13 H     1.0000    0     1.008   35.961488   40.099989   32.881235
  14 H     1.0000    0     1.008   35.035523   41.460591   29.989954
  15 C     6.0000    0    12.011   32.692262   42.178687   41.385002
  16 C     6.0000    0    12.011   32.541084   42.329865   38.531516
  17 C     6.0000    0    12.011   34.260735   44.635331   37.756728
  18 C     6.0000    0    12.011   35.696927   45.466811   40.137783
  19 C     6.0000    0    12.011   34.600886   44.087311   42.443249
  20 H     1.0000    0     1.008   33.221385   40.383447   41.933023
  21 H     1.0000    0     1.008   30.991509   42.613324   42.386557
  22 H     1.0000    0     1.008   30.462385   42.405454   37.983495
  23 H     1.0000    0     1.008   33.315872   40.685804   37.700036
  24 H     1.0000    0     1.008   32.937927   45.901448   37.095324
  25 H     1.0000    0     1.008   35.413468   44.200694   36.112666
  26 H     1.0000    0     1.008   35.734721   47.564407   40.137783
  27 H     1.0000    0     1.008   37.662242   44.786509   39.797632
  28 H     1.0000    0     1.008   33.712714   45.391222   43.652674
  29 H     1.0000    0     1.008   36.093769   43.085756   43.520393
  30 C     6.0000    0    12.011   28.534865   43.444804   32.427700
  31 C     6.0000    0    12.011   29.215166   45.674681   30.594666
  32 C     6.0000    0    12.011   27.571104   45.429016   28.232508
  33 C     6.0000    0    12.011   26.399474   42.783400   28.270303
  34 C     6.0000    0    12.011   26.758522   41.630667   30.859228
  35 H     1.0000    0     1.008   27.816769   44.106208   34.185146
  36 H     1.0000    0     1.008   30.349002   42.424352   32.881235
  37 H     1.0000    0     1.008   31.256070   45.429016   30.292310
  38 H     1.0000    0     1.008   29.063988   47.545510   31.463940
  39 H     1.0000    0     1.008   28.818324   45.712475   26.588447
  40 H     1.0000    0     1.008   26.304988   47.073078   28.043536
  41 H     1.0000    0     1.008   27.212056   41.479489   26.853008
  42 H     1.0000    0     1.008   24.471953   43.123550   27.892358
  43 H     1.0000    0     1.008   27.741180   39.986605   30.745844
  44 H     1.0000    0     1.008   25.152255   41.139338   32.049755
  45 C     6.0000    0    12.011   33.996173   32.522187   40.685804
  46 C     6.0000    0    12.011   32.408803   34.770961   40.307858
  47 C     6.0000    0    12.011   32.219831   35.111112   37.511064
  48 C     6.0000    0    12.011   34.374118   33.637125   36.244947
  49 C     6.0000    0    12.011   35.432365   31.898577   38.191365
  50 H     1.0000    0     1.008   33.070207   30.934817   41.517283
  51 H     1.0000    0     1.008   35.432365   32.956824   42.008612
  52 H     1.0000    0     1.008   33.296974   36.452817   41.290516
  53 H     1.0000    0     1.008   30.519077   34.355221   41.120441
  54 H     1.0000    0     1.008   32.314317   37.133119   36.868557
  55 H     1.0000    0     1.008   30.443488   34.544194   36.717379
  56 H     1.0000    0     1.008   35.848105   34.997728   35.526851
  57 H     1.0000    0     1.008   33.580433   32.597776   34.563091
  58 H     1.0000    0     1.008   37.397680   32.295420   38.512619
  59 H     1.0000    0     1.008   35.413468   29.914365   37.529961
  60 C     6.0000    0    12.011   45.977037   33.183591   28.345892
  61 C     6.0000    0    12.011   44.011722   35.130009   27.646693
  62 C     6.0000    0    12.011   45.353427   37.662242   28.175817
  63 C     6.0000    0    12.011   47.413229   37.208708   30.254515
  64 C     6.0000    0    12.011   47.602201   34.241838   30.519077
  65 H     1.0000    0     1.008   47.205359   32.881235   26.701830
  66 H     1.0000    0     1.008   44.994379   31.463940   28.988399
  67 H     1.0000    0     1.008   42.329865   34.884344   28.950604
  68 H     1.0000    0     1.008   43.501496   35.035523   25.756967
  69 H     1.0000    0     1.008   43.898338   39.041742   28.704940
  70 H     1.0000    0     1.008   46.317188   38.399235   26.418371
  71 H     1.0000    0     1.008   46.581749   37.964598   31.860783
  72 H     1.0000    0     1.008   49.359647   38.191365   30.103337
  73 H     1.0000    0     1.008   46.676236   33.712714   32.257625
  74 H     1.0000    0     1.008   49.548619   33.542639   30.500180
  75 C     6.0000    0    12.011   41.309413   46.714030   29.385241
  76 C     6.0000    0    12.011   42.632222   44.087311   29.309652
  77 C     6.0000    0    12.011   45.088866   44.389667   27.741180
  78 C     6.0000    0    12.011   45.429016   47.224256   27.363234
  79 C     6.0000    0    12.011   42.821194   48.509270   27.646693
  80 H     1.0000    0     1.008   40.761393   47.488818   31.237173
  81 H     1.0000    0     1.008   39.344098   46.562852   28.931707
  82 H     1.0000    0     1.008   41.233824   42.632222   28.648248
  83 H     1.0000    0     1.008   42.915681   43.539290   31.256070
  84 H     1.0000    0     1.008   44.862098   43.293626   26.172707
  85 H     1.0000    0     1.008   46.657338   43.520393   28.837221
  86 H     1.0000    0     1.008   46.052626   47.639996   25.341227
  87 H     1.0000    0     1.008   47.016386   48.112427   28.364789
  88 H     1.0000    0     1.008   42.084201   48.754934   25.719173
  89 H     1.0000    0     1.008   43.255831   50.228921   28.515967

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.586726189360     0.00000000     0.00000000
 C      2   1   0     1.525844028726   103.87281116     0.00000000
 C      3   2   1     1.488925787271   112.79221810   345.66122769
 C      1   2   3     1.527350647363   106.46283094    11.48036332
 H      1   2   3     1.031794553194   114.21090008   253.34644949
 H      1   2   3     1.086922260330   120.18338225   137.99785937
 H      2   1   3     1.070420478130   104.98620956   240.30599358
 H      2   1   3     1.103630372906   112.87094959   125.66837654
 H      3   2   1     1.080925529350   105.38601923   226.94173650
 H      3   2   1     1.089311709292   114.27405078   115.86122782
 H      4   3   2     1.092382716817   110.76333017   243.86605612
 H      4   3   2     1.074848826580   105.35217279   126.58899120
 H      5   1   2     1.110225202380   109.29805577   119.25477588
 H      5   1   2     1.106435718874   114.35118256   236.81457042
 C     14   5   1     4.944987360955   145.97654031   203.63220298
 C     16  14   5     1.514232478849    28.68961075   323.71671437
 C     17  16  14     1.576261399642   105.65072791   273.70258654
 C     18  17  16     1.535838533180   107.09907828     9.23424626
 C     16  14   5     1.534209894376   104.37643227   215.39561044
 H     16  14   5     1.031988372028    87.47973880   106.46794792
 H     16  14   5     1.069485857784   142.48712157   351.98072734
 H     17  16  14     1.138288188465   107.87659723   147.03703053
 H     17  16  14     1.057638879769   110.54350925    29.98942000
 H     18  17  16     1.030242689855   101.50504342   247.88506436
 H     18  17  16     1.087152243248   111.61325100   137.29227184
 H     19  18  17     1.110180165559   107.17892263   220.20482883
 H     19  18  17     1.115168148756   103.68495314   106.32064267
 H     20  16  14     1.051950569181   111.08464594   148.00578249
 H     20  16  14     1.109008566243   109.99531175   268.28162135
 C     23  17  16     3.160142401855   123.71416552   171.82007603
 C     31  23  17     1.569362928070   129.18669349   307.05378257
 C     32  31  23     1.528495992798   108.11659275   185.50636738
 C     33  32  31     1.531273979404   107.30975319   346.12636519
 C     34  33  32     1.511654722481   109.26169619    13.45336815
 H     31  23  17     1.063860893162    50.15380132   219.93961023
 H     31  23  17     1.127297653683    56.19921123    32.14741635
 H     32  31  23     1.099499886312   103.08329243    62.78509915
 H     32  31  23     1.094577544078   113.79978709   310.96655429
 H     33  32  31     1.102270384252   107.04294530   225.54680634
 H     33  32  31     1.102633211907   110.66598565   116.74501559
 H     34  33  32     1.106119342567   113.83277447   252.26197316
 H     34  33  32     1.054893359539   103.47477778   132.02687085
 H     35  34  33     1.015332457868   110.89069235   238.74260347
 H     35  34  33     1.089495295997   121.48677477   117.30810770
 C     21  16  14     4.231938090284   152.54401208   320.50716793
 C     46  21  16     1.470272083663    33.92673378   321.72319539
 C     47  46  21     1.494255667548   105.69190008   118.20895964
 C     48  47  46     1.535219853962   108.74510313   341.19745070
 C     49  48  47     1.490268432196   106.92108255    14.37337036
 H     46  21  16     1.067379969833   131.66938237   248.57874944
 H     46  21  16     1.058536725863    75.69039165   153.53209603
 H     47  46  21     1.132872455310   109.65702955   356.33534535
 H     47  46  21     1.110540408990   107.54447424   236.04559314
 H     48  47  46     1.123832727767   114.29051581   219.70699975
 H     48  47  46     1.072380529476   114.38575029   104.25957632
 H     49  48  47     1.127475055156   109.65480475   253.29359604
 H     49  48  47     1.127386357909   108.40624816   136.02419190
 H     50  49  48     1.074523150053   110.63387585   239.99021188
 H     50  49  48     1.106842355532   111.32684261   124.70637863
 C      7   1   2     4.635450355683   114.74418472    46.58975997
 C     61   7   1     1.509768194128    31.61363828    50.40050958
 C     62  61   7     1.542108945568   103.36555343    88.14703382
 C     63  62  61     1.567067324655   108.33769807   333.76518605
 C     61   7   1     1.541330594000    89.72654181   178.49440373
 H     61   7   1     1.097724920005   139.57830348    59.90655927
 H     61   7   1     1.101862060332    92.21941425   287.95867633
 H     62  61   7     1.133622512127   108.26473108   330.89600395
 H     62  61   7     1.037014946855   112.50597534   206.39085285
 H     63  62  61     1.097360469490   107.53659769   209.80230710
 H     63  62  61     1.130088492110   110.99173004    92.74094469
 H     64  63  62     1.037352399139   102.77291252   256.31615969
 H     64  63  62     1.156589814930   120.13416327   140.14274489
 H     65  61   7     1.079305332147   106.76317870    62.99712732
 H     65  61   7     1.094486180817   113.29366063   184.64013590
 C      6   1   2     4.295183348822   121.09328255   179.23809819
 C     76   6   1     1.556823689439    48.97915035    91.20179409
 C     77  76   6     1.550645027077   107.37242713   136.51691002
 C     78  77  76     1.523942256124   105.71374810    10.54454464
 C     76   6   1     1.545606677004   131.92184971   166.99766995
 H     76   6   1     1.101181184002   111.99862904   342.19240590
 H     76   6   1     1.070327052821    62.53897295   266.35117836
 H     77  76   6     1.123832727767   108.88515252     8.78051807
 H     77  76   6     1.080509139249   106.11459814   259.89415349
 H     78  77  76     1.019656805008   106.16151250   244.63011005
 H     78  77  76     1.112160060423   107.68866911   131.35132304
 H     79  78  77     1.141139781096   110.30239233   222.06388257
 H     79  78  77     1.098817546274   116.61576541   110.79323053
 H     80  76   6     1.099727238910   116.17942557    47.20413365
 H     80  76   6     1.045275083411   112.77061030   179.23769420

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.998477947410     0.00000000     0.00000000
 C      2   1   0     2.883427337372   103.87281116     0.00000000
 C      3   2   1     2.813661971675   112.79221810   345.66122769
 C      1   2   3     2.886274433983   106.46283094    11.48036332
 H      1   2   3     1.949809132008   114.21090008   253.34644949
 H      1   2   3     2.053985400886   120.18338225   137.99785937
 H      2   1   3     2.022801551807   104.98620956   240.30599358
 H      2   1   3     2.085559157869   112.87094959   125.66837654
 H      3   2   1     2.042653221635   105.38601923   226.94173650
 H      3   2   1     2.058500805035   114.27405078   115.86122782
 H      4   3   2     2.064304168213   110.76333017   243.86605612
 H      4   3   2     2.031169917602   105.35217279   126.58899120
 H      5   1   2     2.098021579476   109.29805577   119.25477588
 H      5   1   2     2.090860493460   114.35118256   236.81457042
 C     14   5   1     9.344671847906   145.97654031   203.63220298
 C     16  14   5     2.861484688113    28.68961075   323.71671437
 C     17  16  14     2.978702360794   105.65072791   273.70258654
 C     18  17  16     2.902314213633   107.09907828     9.23424626
 C     16  14   5     2.899236532322   104.37643227   215.39561044
 H     16  14   5     1.950175396523    87.47973880   106.46794792
 H     16  14   5     2.021035375314   142.48712157   351.98072734
 H     17  16  14     2.151052937677   107.87659723   147.03703053
 H     17  16  14     1.998647831352   110.54350925    29.98942000
 H     18  17  16     1.946876535301   101.50504342   247.88506436
 H     18  17  16     2.054420005618   111.61325100   137.29227184
 H     19  18  17     2.097936472217   107.17892263   220.20482883
 H     19  18  17     2.107362394421   103.68495314   106.32064267
 H     20  16  14     1.987898482174   111.08464594   148.00578249
 H     20  16  14     2.095722470372   109.99531175   268.28162135
 C     23  17  16     5.971803683698   123.71416552   171.82007603
 C     31  23  17     2.965666138781   129.18669349   307.05378257
 C     32  31  23     2.888438823185   108.11659275   185.50636738
 C     33  32  31     2.893688457073   107.30975319   346.12636519
 C     34  33  32     2.856613434538   109.26169619    13.45336815
 H     31  23  17     2.010405732666    50.15380132   219.93961023
 H     31  23  17     2.130283836874    56.19921123    32.14741635
 H     32  31  23     2.077753669407   103.08329243    62.78509915
 H     32  31  23     2.068451790648   113.79978709   310.96655429
 H     33  32  31     2.082989151769   107.04294530   225.54680634
 H     33  32  31     2.083674796670   110.66598565   116.74501559
 H     34  33  32     2.090262628884   113.83277447   252.26197316
 H     34  33  32     1.993459550021   103.47477778   132.02687085
 H     35  34  33     1.918700280251   110.89069235   238.74260347
 H     35  34  33     2.058847733630   121.48677477   117.30810770
 C     21  16  14     7.997204006347   152.54401208   320.50716793
 C     46  21  16     2.778411580474    33.92673378   321.72319539
 C     47  46  21     2.823733985726   105.69190008   118.20895964
 C     48  47  46     2.901145079347   108.74510313   341.19745070
 C     49  48  47     2.816199202879   106.92108255    14.37337036
 H     46  21  16     2.017055823817   131.66938237   248.57874944
 H     46  21  16     2.000344514578    75.69039165   153.53209603
 H     47  46  21     2.140818685199   109.65702955   356.33534535
 H     47  46  21     2.098617233644   107.54447424   236.04559314
 H     48  47  46     2.123736075817   114.29051581   219.70699975
 H     48  47  46     2.026505512060   114.38575029   104.25957632
 H     49  48  47     2.130619077073   109.65480475   253.29359604
 H     49  48  47     2.130451463568   108.40624816   136.02419190
 H     50  49  48     2.030554478159   110.63387585   239.99021188
 H     50  49  48     2.091628925380   111.32684261   124.70637863
 C      7   1   2     8.759731679628   114.74418472    46.58975997
 C     61   7   1     2.853048412606    31.61363828    50.40050958
 C     62  61   7     2.914163575793   103.36555343    88.14703382
 C     63  62  61     2.961328077014   108.33769807   333.76518605
 C     61   7   1     2.912692704494    89.72654181   178.49440373
 H     61   7   1     2.074399469190   139.57830348    59.90655927
 H     61   7   1     2.082217531386    92.21941425   287.95867633
 H     62  61   7     2.142236087167   108.26473108   330.89600395
 H     62  61   7     1.959674246338   112.50597534   206.39085285
 H     63  62  61     2.073710757528   107.53659769   209.80230710
 H     63  62  61     2.135557757184   110.99173004    92.74094469
 H     64  63  62     1.960311938739   102.77291252   256.31615969
 H     64  63  62     2.185637999501   120.13416327   140.14274489
 H     65  61   7     2.039591492638   106.76317870    62.99712732
 H     65  61   7     2.068279139106   113.29366063   184.64013590
 C      6   1   2     8.116720224253   121.09328255   179.23809819
 C     76   6   1     2.941970411842    48.97915035    91.20179409
 C     77  76   6     2.930294432103   107.37242713   136.51691002
 C     78  77  76     2.879833507984   105.71374810    10.54454464
 C     76   6   1     2.920773330298   131.92184971   166.99766995
 H     76   6   1     2.080930861591   111.99862904   342.19240590
 H     76   6   1     2.022625003558    62.53897295   266.35117836
 H     77  76   6     2.123736075817   108.88515252     8.78051807
 H     77  76   6     2.041866358379   106.11459814   259.89415349
 H     78  77  76     1.926872112055   106.16151250   244.63011005
 H     78  77  76     2.101677931285   107.68866911   131.35132304
 H     79  78  77     2.156441666794   110.30239233   222.06388257
 H     79  78  77     2.076464233606   116.61576541   110.79323053
 H     80  76   6     2.078183303553   116.17942557    47.20413365
 H     80  76   6     1.975283642259   112.77061030   179.23769420

---------------------
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 (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     83535
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    150886
          la=0 lb=0:  29339 shell pairs
          la=1 lb=0:  26447 shell pairs
          la=1 lb=1:   6015 shell pairs
          la=2 lb=0:   9623 shell pairs
          la=2 lb=1:   4263 shell pairs
          la=2 lb=2:    774 shell pairs
          la=3 lb=0:   4363 shell pairs
          la=3 lb=1:   1923 shell pairs
          la=3 lb=2:    652 shell pairs
          la=3 lb=3:    136 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=   2968.326876145681 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 119.2 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            ....   2968.3268761457 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                        ... 5.904e-05
Time for diagonalization                   ...    0.279 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.248 sec
Total time needed                          ...    0.537 sec

Time for model grid setup =    0.848 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 (   1.2 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 (   2.8 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                  ...    46793
Total number of batches                      ...      787
Average number of points per batch           ...       59
Average number of grid points per atom       ...      520
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                  ...    95203
Total number of batches                      ...     1527
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1058
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                  ...   205058
Total number of batches                      ...     3252
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2278
UseSFitting                                  ... on

Time for X-Grid setup             =    4.240 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3904512832   0.000000000000 0.03279203  0.00042824  0.2175033 0.7000
  1  -1170.0386962207  -0.648244937523 0.02627697  0.00034376  0.1623269 0.7000
                               ***Turning on DIIS***
  2  -1170.4210132353  -0.382317014524 0.01907473  0.00023075  0.1206278 0.7000
  3  -1174.7757362428  -4.354723007499 0.04699261  0.00050689  0.0890407 0.0000
  4  -1170.9819851775   3.793751065261 0.00555999  0.00009091  0.0080996 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  -1171.22984512  -0.2478599379  0.000962  0.000962  0.002122  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.20335308   0.0264920392  0.000313  0.000383  0.003890  0.000040
  7  -1171.20348328  -0.0001302027  0.000148  0.000293  0.000907  0.000015
  8  -1171.20350324  -0.0000199577  0.000049  0.000049  0.000467  0.000004
  9  -1171.20350459  -0.0000013552  0.000009  0.000009  0.000046  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.710064400 Eh
New exchange energy                            =   -177.710136881 Eh
Exchange energy change after final integration =     -0.000072480 Eh
Total energy after final integration           =  -1171.203577070 Eh
Final COS-X integration done in                =    43.880 sec

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

Total Energy       :        -1171.20357707 Eh          -31870.06958 eV

Components:
Nuclear Repulsion  :         2968.32687615 Eh           80772.28068 eV
Electronic Energy  :        -4139.53045322 Eh         -112642.35026 eV
One Electron Energy:        -7489.44765800 Eh         -203798.23168 eV
Two Electron Energy:         3349.91720479 Eh           91155.88142 eV
Max COSX asymmetry :            0.00000701 Eh               0.00019 eV

Virial components:
Potential Energy   :        -2342.46183630 Eh          -63741.62713 eV
Kinetic Energy     :         1171.25825923 Eh           31871.55755 eV
Virial Ratio       :            1.99995331


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

  Last Energy change         ...    2.2683e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.3315e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0304e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.4633e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.3379e-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     -11.214075      -305.1505 
   1   2.0000     -11.213856      -305.1445 
   2   2.0000     -11.213603      -305.1376 
   3   2.0000     -11.213246      -305.1279 
   4   2.0000     -11.212980      -305.1207 
   5   2.0000     -11.212538      -305.1087 
   6   2.0000     -11.211376      -305.0770 
   7   2.0000     -11.211131      -305.0704 
   8   2.0000     -11.210635      -305.0569 
   9   2.0000     -11.210487      -305.0529 
  10   2.0000     -11.210156      -305.0439 
  11   2.0000     -11.207862      -304.9814 
  12   2.0000     -11.207545      -304.9728 
  13   2.0000     -11.207456      -304.9704 
  14   2.0000     -11.207152      -304.9621 
  15   2.0000     -11.206266      -304.9380 
  16   2.0000     -11.206019      -304.9313 
  17   2.0000     -11.206013      -304.9311 
  18   2.0000     -11.205921      -304.9286 
  19   2.0000     -11.205214      -304.9094 
  20   2.0000     -11.205164      -304.9080 
  21   2.0000     -11.204773      -304.8974 
  22   2.0000     -11.204715      -304.8958 
  23   2.0000     -11.203180      -304.8540 
  24   2.0000     -11.202523      -304.8361 
  25   2.0000     -11.200836      -304.7902 
  26   2.0000     -11.199222      -304.7463 
  27   2.0000     -11.197903      -304.7104 
  28   2.0000     -11.197165      -304.6903 
  29   2.0000     -11.191751      -304.5430 
  30   2.0000      -1.124393       -30.5963 
  31   2.0000      -1.111422       -30.2433 
  32   2.0000      -1.106970       -30.1222 
  33   2.0000      -1.106369       -30.1058 
  34   2.0000      -1.103632       -30.0314 
  35   2.0000      -1.103519       -30.0283 
  36   2.0000      -0.974078       -26.5060 
  37   2.0000      -0.971639       -26.4396 
  38   2.0000      -0.966301       -26.2944 
  39   2.0000      -0.963765       -26.2254 
  40   2.0000      -0.962722       -26.1970 
  41   2.0000      -0.961908       -26.1748 
  42   2.0000      -0.959069       -26.0976 
  43   2.0000      -0.957985       -26.0681 
  44   2.0000      -0.957236       -26.0477 
  45   2.0000      -0.956305       -26.0224 
  46   2.0000      -0.954920       -25.9847 
  47   2.0000      -0.950980       -25.8775 
  48   2.0000      -0.786425       -21.3997 
  49   2.0000      -0.779323       -21.2064 
  50   2.0000      -0.778391       -21.1811 
  51   2.0000      -0.775928       -21.1141 
  52   2.0000      -0.774153       -21.0658 
  53   2.0000      -0.773092       -21.0369 
  54   2.0000      -0.769491       -20.9389 
  55   2.0000      -0.768436       -20.9102 
  56   2.0000      -0.765830       -20.8393 
  57   2.0000      -0.764813       -20.8116 
  58   2.0000      -0.761751       -20.7283 
  59   2.0000      -0.760283       -20.6884 
  60   2.0000      -0.662934       -18.0393 
  61   2.0000      -0.658035       -17.9061 
  62   2.0000      -0.656713       -17.8701 
  63   2.0000      -0.655180       -17.8284 
  64   2.0000      -0.652095       -17.7444 
  65   2.0000      -0.648446       -17.6451 
  66   2.0000      -0.645917       -17.5763 
  67   2.0000      -0.643508       -17.5107 
  68   2.0000      -0.641206       -17.4481 
  69   2.0000      -0.637074       -17.3357 
  70   2.0000      -0.633415       -17.2361 
  71   2.0000      -0.630942       -17.1688 
  72   2.0000      -0.580034       -15.7835 
  73   2.0000      -0.575907       -15.6712 
  74   2.0000      -0.574989       -15.6462 
  75   2.0000      -0.573628       -15.6092 
  76   2.0000      -0.572658       -15.5828 
  77   2.0000      -0.571966       -15.5640 
  78   2.0000      -0.569031       -15.4841 
  79   2.0000      -0.568780       -15.4773 
  80   2.0000      -0.564267       -15.3545 
  81   2.0000      -0.563057       -15.3216 
  82   2.0000      -0.560049       -15.2397 
  83   2.0000      -0.548067       -14.9137 
  84   2.0000      -0.493925       -13.4404 
  85   2.0000      -0.491269       -13.3681 
  86   2.0000      -0.490080       -13.3358 
  87   2.0000      -0.487350       -13.2615 
  88   2.0000      -0.486315       -13.2333 
  89   2.0000      -0.482923       -13.1410 
  90   2.0000      -0.482335       -13.1250 
  91   2.0000      -0.478946       -13.0328 
  92   2.0000      -0.478215       -13.0129 
  93   2.0000      -0.477094       -12.9824 
  94   2.0000      -0.475707       -12.9446 
  95   2.0000      -0.471005       -12.8167 
  96   2.0000      -0.468177       -12.7397 
  97   2.0000      -0.467727       -12.7275 
  98   2.0000      -0.466128       -12.6840 
  99   2.0000      -0.465737       -12.6733 
 100   2.0000      -0.464086       -12.6284 
 101   2.0000      -0.459999       -12.5172 
 102   2.0000      -0.459819       -12.5123 
 103   2.0000      -0.459156       -12.4943 
 104   2.0000      -0.456898       -12.4328 
 105   2.0000      -0.455326       -12.3901 
 106   2.0000      -0.454512       -12.3679 
 107   2.0000      -0.454286       -12.3618 
 108   2.0000      -0.445047       -12.1104 
 109   2.0000      -0.443434       -12.0665 
 110   2.0000      -0.443066       -12.0564 
 111   2.0000      -0.442021       -12.0280 
 112   2.0000      -0.439418       -11.9572 
 113   2.0000      -0.438542       -11.9333 
 114   2.0000      -0.437669       -11.9096 
 115   2.0000      -0.434874       -11.8335 
 116   2.0000      -0.434160       -11.8141 
 117   2.0000      -0.429667       -11.6918 
 118   2.0000      -0.426570       -11.6076 
 119   2.0000      -0.425141       -11.5687 
 120   0.0000       0.104868         2.8536 
 121   0.0000       0.120978         3.2920 
 122   0.0000       0.125880         3.4254 
 123   0.0000       0.129268         3.5176 
 124   0.0000       0.140801         3.8314 
 125   0.0000       0.142353         3.8736 
 126   0.0000       0.146534         3.9874 
 127   0.0000       0.152290         4.1440 
 128   0.0000       0.154279         4.1981 
 129   0.0000       0.157347         4.2816 
 130   0.0000       0.163674         4.4538 
 131   0.0000       0.167640         4.5617 
 132   0.0000       0.168853         4.5947 
 133   0.0000       0.170846         4.6490 
 134   0.0000       0.172726         4.7001 
 135   0.0000       0.176664         4.8073 
 136   0.0000       0.181438         4.9372 
 137   0.0000       0.183932         5.0051 
 138   0.0000       0.185461         5.0467 
 139   0.0000       0.187226         5.0947 
 140   0.0000       0.189769         5.1639 
 141   0.0000       0.193255         5.2587 
 142   0.0000       0.195125         5.3096 
 143   0.0000       0.196557         5.3486 
 144   0.0000       0.200133         5.4459 
 145   0.0000       0.200809         5.4643 
 146   0.0000       0.203612         5.5406 
 147   0.0000       0.204703         5.5703 
 148   0.0000       0.211535         5.7562 
 149   0.0000       0.215816         5.8726 
 150   0.0000       0.216566         5.8931 
 151   0.0000       0.219929         5.9846 
 152   0.0000       0.221775         6.0348 
 153   0.0000       0.226205         6.1553 
 154   0.0000       0.231779         6.3070 
 155   0.0000       0.232872         6.3368 
 156   0.0000       0.240071         6.5327 
 157   0.0000       0.241813         6.5801 
 158   0.0000       0.243461         6.6249 
 159   0.0000       0.246276         6.7015 
 160   0.0000       0.251700         6.8491 
 161   0.0000       0.255284         6.9466 
 162   0.0000       0.256889         6.9903 
 163   0.0000       0.258604         7.0370 
 164   0.0000       0.262870         7.1530 
 165   0.0000       0.266747         7.2586 
 166   0.0000       0.267676         7.2838 
 167   0.0000       0.268665         7.3107 
 168   0.0000       0.271176         7.3791 
 169   0.0000       0.273927         7.4539 
 170   0.0000       0.276849         7.5335 
 171   0.0000       0.280255         7.6261 
 172   0.0000       0.282496         7.6871 
 173   0.0000       0.284659         7.7460 
 174   0.0000       0.284743         7.7483 
 175   0.0000       0.287867         7.8333 
 176   0.0000       0.291174         7.9232 
 177   0.0000       0.292501         7.9594 
 178   0.0000       0.294975         8.0267 
 179   0.0000       0.297805         8.1037 
 180   0.0000       0.300523         8.1776 
 181   0.0000       0.301593         8.2068 
 182   0.0000       0.302907         8.2425 
 183   0.0000       0.306858         8.3500 
 184   0.0000       0.307832         8.3765 
 185   0.0000       0.311189         8.4679 
 186   0.0000       0.313194         8.5224 
 187   0.0000       0.317842         8.6489 
 188   0.0000       0.318818         8.6755 
 189   0.0000       0.320585         8.7236 
 190   0.0000       0.324192         8.8217 
 191   0.0000       0.326826         8.8934 
 192   0.0000       0.330691         8.9986 
 193   0.0000       0.332033         9.0351 
 194   0.0000       0.334932         9.1140 
 195   0.0000       0.335721         9.1354 
 196   0.0000       0.337907         9.1949 
 197   0.0000       0.341960         9.3052 
 198   0.0000       0.345533         9.4024 
 199   0.0000       0.349202         9.5023 
 200   0.0000       0.353335         9.6147 
 201   0.0000       0.356241         9.6938 
 202   0.0000       0.359996         9.7960 
 203   0.0000       0.362940         9.8761 
 204   0.0000       0.363778         9.8989 
 205   0.0000       0.368134        10.0174 
 206   0.0000       0.371506        10.1092 
 207   0.0000       0.372638        10.1400 
 208   0.0000       0.377340        10.2679 
 209   0.0000       0.380399        10.3512 
 210   0.0000       0.385446        10.4885 
 211   0.0000       0.385921        10.5014 
 212   0.0000       0.387831        10.5534 
 213   0.0000       0.392771        10.6879 
 214   0.0000       0.397236        10.8093 
 215   0.0000       0.398075        10.8322 
 216   0.0000       0.402573        10.9546 
 217   0.0000       0.404791        11.0149 
 218   0.0000       0.410000        11.1567 
 219   0.0000       0.412157        11.2154 
 220   0.0000       0.413892        11.2626 
 221   0.0000       0.417421        11.3586 
 222   0.0000       0.425744        11.5851 
 223   0.0000       0.428502        11.6601 
 224   0.0000       0.429185        11.6787 
 225   0.0000       0.435443        11.8490 
 226   0.0000       0.439022        11.9464 
 227   0.0000       0.440870        11.9967 
 228   0.0000       0.442890        12.0517 
 229   0.0000       0.446252        12.1431 
 230   0.0000       0.454741        12.3741 
 231   0.0000       0.456569        12.4239 
 232   0.0000       0.458700        12.4819 
 233   0.0000       0.467071        12.7097 
 234   0.0000       0.468740        12.7551 
 235   0.0000       0.473295        12.8790 
 236   0.0000       0.482268        13.1232 
 237   0.0000       0.483060        13.1447 
 238   0.0000       0.486848        13.2478 
 239   0.0000       0.492073        13.3900 
 240   0.0000       0.497312        13.5325 
 241   0.0000       0.501194        13.6382 
 242   0.0000       0.503773        13.7084 
 243   0.0000       0.506491        13.7823 
 244   0.0000       0.507587        13.8121 
 245   0.0000       0.507806        13.8181 
 246   0.0000       0.513337        13.9686 
 247   0.0000       0.515611        14.0305 
 248   0.0000       0.517164        14.0727 
 249   0.0000       0.521752        14.1976 
 250   0.0000       0.522801        14.2262 
 251   0.0000       0.526448        14.3254 
 252   0.0000       0.527318        14.3490 
 253   0.0000       0.530580        14.4378 
 254   0.0000       0.536441        14.5973 
 255   0.0000       0.538501        14.6534 
 256   0.0000       0.539665        14.6850 
 257   0.0000       0.544418        14.8144 
 258   0.0000       0.546283        14.8651 
 259   0.0000       0.547646        14.9022 
 260   0.0000       0.549737        14.9591 
 261   0.0000       0.555109        15.1053 
 262   0.0000       0.561263        15.2727 
 263   0.0000       0.561273        15.2730 
 264   0.0000       0.562121        15.2961 
 265   0.0000       0.566158        15.4059 
 266   0.0000       0.568054        15.4575 
 267   0.0000       0.571463        15.5503 
 268   0.0000       0.575355        15.6562 
 269   0.0000       0.576857        15.6971 
 270   0.0000       0.577005        15.7011 
 271   0.0000       0.578101        15.7309 
 272   0.0000       0.581754        15.8303 
 273   0.0000       0.582796        15.8587 
 274   0.0000       0.585109        15.9216 
 275   0.0000       0.589363        16.0374 
 276   0.0000       0.590213        16.0605 
 277   0.0000       0.591461        16.0945 
 278   0.0000       0.593510        16.1502 
 279   0.0000       0.595473        16.2036 
 280   0.0000       0.597656        16.2630 
 281   0.0000       0.599339        16.3088 
 282   0.0000       0.599721        16.3192 
 283   0.0000       0.601751        16.3745 
 284   0.0000       0.603963        16.4347 
 285   0.0000       0.606993        16.5171 
 286   0.0000       0.607953        16.5432 
 287   0.0000       0.611507        16.6399 
 288   0.0000       0.614480        16.7209 
 289   0.0000       0.616558        16.7774 
 290   0.0000       0.617418        16.8008 
 291   0.0000       0.618116        16.8198 
 292   0.0000       0.620500        16.8847 
 293   0.0000       0.622236        16.9319 
 294   0.0000       0.622653        16.9432 
 295   0.0000       0.625914        17.0320 
 296   0.0000       0.628453        17.1011 
 297   0.0000       0.629732        17.1359 
 298   0.0000       0.630453        17.1555 
 299   0.0000       0.636654        17.3242 
 300   0.0000       0.638869        17.3845 
 301   0.0000       0.643062        17.4986 
 302   0.0000       0.643865        17.5205 
 303   0.0000       0.645868        17.5750 
 304   0.0000       0.650409        17.6985 
 305   0.0000       0.652915        17.7667 
 306   0.0000       0.653508        17.7828 
 307   0.0000       0.657676        17.8963 
 308   0.0000       0.662485        18.0271 
 309   0.0000       0.663782        18.0624 
 310   0.0000       0.666803        18.1446 
 311   0.0000       0.670318        18.2403 
 312   0.0000       0.672342        18.2953 
 313   0.0000       0.673232        18.3196 
 314   0.0000       0.676669        18.4131 
 315   0.0000       0.677699        18.4411 
 316   0.0000       0.681745        18.5512 
 317   0.0000       0.684111        18.6156 
 318   0.0000       0.690227        18.7820 
 319   0.0000       0.691010        18.8033 
 320   0.0000       0.692276        18.8378 
 321   0.0000       0.694817        18.9069 
 322   0.0000       0.697254        18.9732 
 323   0.0000       0.700019        19.0485 
 324   0.0000       0.702673        19.1207 
 325   0.0000       0.707588        19.2545 
 326   0.0000       0.708651        19.2834 
 327   0.0000       0.709481        19.3060 
 328   0.0000       0.710237        19.3265 
 329   0.0000       0.716301        19.4915 
 330   0.0000       0.719361        19.5748 
 331   0.0000       0.720804        19.6141 
 332   0.0000       0.723488        19.6871 
 333   0.0000       0.726918        19.7804 
 334   0.0000       0.729531        19.8515 
 335   0.0000       0.732825        19.9412 
 336   0.0000       0.734844        19.9961 
 337   0.0000       0.735698        20.0194 
 338   0.0000       0.738777        20.1031 
 339   0.0000       0.743113        20.2211 
 340   0.0000       0.744850        20.2684 
 341   0.0000       0.747793        20.3485 
 342   0.0000       0.754259        20.5244 
 343   0.0000       0.755163        20.5490 
 344   0.0000       0.759224        20.6595 
 345   0.0000       0.761755        20.7284 
 346   0.0000       0.764818        20.8118 
 347   0.0000       0.768937        20.9238 
 348   0.0000       0.770256        20.9597 
 349   0.0000       0.777088        21.1456 
 350   0.0000       0.779377        21.2079 
 351   0.0000       0.780629        21.2420 
 352   0.0000       0.783333        21.3156 
 353   0.0000       0.788629        21.4597 
 354   0.0000       0.790865        21.5205 
 355   0.0000       0.801482        21.8094 
 356   0.0000       0.803287        21.8585 
 357   0.0000       0.811572        22.0840 
 358   0.0000       0.813375        22.1331 
 359   0.0000       0.823264        22.4021 
 360   0.0000       0.824173        22.4269 
 361   0.0000       0.829797        22.5799 
 362   0.0000       0.834628        22.7114 
 363   0.0000       0.836707        22.7679 
 364   0.0000       0.841729        22.9046 
 365   0.0000       0.847797        23.0697 
 366   0.0000       0.849479        23.1155 
 367   0.0000       0.854469        23.2513 
 368   0.0000       0.856194        23.2982 
 369   0.0000       0.858715        23.3668 
 370   0.0000       0.862023        23.4568 
 371   0.0000       0.871119        23.7044 
 372   0.0000       0.873411        23.7667 
 373   0.0000       0.879139        23.9226 
 374   0.0000       0.882306        24.0088 
 375   0.0000       0.885509        24.0959 
 376   0.0000       0.887067        24.1383 
 377   0.0000       0.891404        24.2563 
 378   0.0000       0.896967        24.4077 
 379   0.0000       0.904715        24.6185 
 380   0.0000       0.910062        24.7641 
 381   0.0000       0.914687        24.8899 
 382   0.0000       0.916473        24.9385 
 383   0.0000       0.917516        24.9669 
 384   0.0000       0.924471        25.1561 
 385   0.0000       0.932089        25.3634 
 386   0.0000       0.945134        25.7184 
 387   0.0000       0.953364        25.9424 
 388   0.0000       0.965716        26.2785 
 389   0.0000       0.972164        26.4539 
 390   0.0000       0.974377        26.5142 
 391   0.0000       0.985307        26.8116 
 392   0.0000       0.990805        26.9612 
 393   0.0000       1.003425        27.3046 
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 1188   0.0000       4.792103       130.3998 
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 1198   0.0000       4.894767       133.1934 
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 1204   0.0000       4.934545       134.2758 
 1205   0.0000       4.940468       134.4370 
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 1208   0.0000       5.006160       136.2245 
 1209   0.0000       5.012864       136.4070 
 1210   0.0000       5.015641       136.4825 
 1211   0.0000       5.027830       136.8142 
 1212   0.0000       5.064323       137.8072 
 1213   0.0000       5.067246       137.8868 
 1214   0.0000       5.077063       138.1539 
 1215   0.0000       5.104822       138.9093 
 1216   0.0000       5.110791       139.0717 
 1217   0.0000       5.132438       139.6607 
 1218   0.0000       5.137242       139.7915 
 1219   0.0000       5.146891       140.0540 
 1220   0.0000       5.182769       141.0303 
 1221   0.0000       5.191572       141.2699 
 1222   0.0000       5.193657       141.3266 
 1223   0.0000       5.221946       142.0964 
 1224   0.0000       5.237657       142.5239 
 1225   0.0000       5.240499       142.6012 
 1226   0.0000       5.247092       142.7806 
 1227   0.0000       5.251664       142.9050 
 1228   0.0000       5.254077       142.9707 
 1229   0.0000       5.255842       143.0187 
 1230   0.0000       5.263856       143.2368 
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 1232   0.0000       5.273971       143.5121 
 1233   0.0000       5.274695       143.5318 
 1234   0.0000       5.281853       143.7265 
 1235   0.0000       5.285235       143.8185 
 1236   0.0000       5.287719       143.8861 
 1237   0.0000       5.295310       144.0927 
 1238   0.0000       5.297673       144.1570 
 1239   0.0000       5.304523       144.3434 
 1240   0.0000       5.316586       144.6717 
 1241   0.0000       5.322572       144.8345 
 1242   0.0000       5.328976       145.0088 
 1243   0.0000       5.332431       145.1028 
 1244   0.0000       5.354307       145.6981 
 1245   0.0000       5.355805       145.7389 
 1246   0.0000       5.361749       145.9006 
 1247   0.0000       5.376673       146.3067 
 1248   0.0000       5.387461       146.6003 
 1249   0.0000       5.405954       147.1035 
 1250   0.0000       5.416886       147.4010 
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 1253   0.0000       5.441036       148.0581 
 1254   0.0000       5.452004       148.3566 
 1255   0.0000       5.458040       148.5208 
 1256   0.0000       5.463129       148.6593 
 1257   0.0000       5.468858       148.8152 
 1258   0.0000       5.483261       149.2071 
 1259   0.0000       5.495387       149.5371 
 1260   0.0000      23.303188       634.1120 
 1261   0.0000      23.320207       634.5751 
 1262   0.0000      23.330951       634.8675 
 1263   0.0000      23.332269       634.9033 
 1264   0.0000      23.374334       636.0480 
 1265   0.0000      23.431210       637.5956 
 1266   0.0000      23.569976       641.3717 
 1267   0.0000      23.593892       642.0225 
 1268   0.0000      23.603193       642.2755 
 1269   0.0000      23.613460       642.5549 
 1270   0.0000      23.619969       642.7320 
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 1274   0.0000      23.648256       643.5018 
 1275   0.0000      23.651110       643.5794 
 1276   0.0000      23.658251       643.7737 
 1277   0.0000      23.664180       643.9351 
 1278   0.0000      23.678433       644.3229 
 1279   0.0000      23.692021       644.6927 
 1280   0.0000      23.695664       644.7918 
 1281   0.0000      23.703768       645.0123 
 1282   0.0000      23.727763       645.6653 
 1283   0.0000      23.737569       645.9321 
 1284   0.0000      23.759803       646.5371 
 1285   0.0000      23.768393       646.7708 
 1286   0.0000      23.790590       647.3749 
 1287   0.0000      23.804666       647.7579 
 1288   0.0000      23.810896       647.9274 
 1289   0.0000      23.818701       648.1398 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.218096
   1 C :   -0.167689
   2 C :   -0.115825
   3 C :   -0.133247
   4 C :   -0.173380
   5 H :    0.085546
   6 H :    0.085604
   7 H :    0.086151
   8 H :    0.096991
   9 H :    0.069406
  10 H :    0.091980
  11 H :    0.079829
  12 H :    0.061619
  13 H :    0.074056
  14 H :    0.083059
  15 C :   -0.086098
  16 C :   -0.170410
  17 C :   -0.175429
  18 C :   -0.145417
  19 C :   -0.169103
  20 H :    0.043764
  21 H :    0.076030
  22 H :    0.088297
  23 H :    0.050722
  24 H :    0.078846
  25 H :    0.083745
  26 H :    0.091457
  27 H :    0.074653
  28 H :    0.080936
  29 H :    0.079586
  30 C :   -0.208953
  31 C :   -0.179018
  32 C :   -0.172695
  33 C :   -0.136999
  34 C :   -0.130541
  35 H :    0.086171
  36 H :    0.085777
  37 H :    0.075619
  38 H :    0.081870
  39 H :    0.076612
  40 H :    0.092448
  41 H :    0.089210
  42 H :    0.078472
  43 H :    0.071604
  44 H :    0.093450
  45 C :   -0.166749
  46 C :   -0.071466
  47 C :   -0.186310
  48 C :   -0.177556
  49 C :   -0.154434
  50 H :    0.091118
  51 H :    0.070220
  52 H :    0.058593
  53 H :    0.077362
  54 H :    0.054309
  55 H :    0.086237
  56 H :    0.072730
  57 H :    0.073711
  58 H :    0.078268
  59 H :    0.089015
  60 C :   -0.133579
  61 C :   -0.093712
  62 C :   -0.187352
  63 C :   -0.202933
  64 C :   -0.165922
  65 H :    0.073148
  66 H :    0.079903
  67 H :    0.058602
  68 H :    0.085612
  69 H :    0.062884
  70 H :    0.074377
  71 H :    0.077359
  72 H :    0.099500
  73 H :    0.073965
  74 H :    0.092624
  75 C :   -0.236565
  76 C :   -0.159407
  77 C :   -0.156909
  78 C :   -0.163117
  79 C :   -0.101666
  80 H :    0.092173
  81 H :    0.080671
  82 H :    0.059278
  83 H :    0.083535
  84 H :    0.090043
  85 H :    0.080596
  86 H :    0.068274
  87 H :    0.097347
  88 H :    0.088007
  89 H :    0.077605
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.242606
   1 C :   -0.223065
   2 C :   -0.254827
   3 C :   -0.248676
   4 C :   -0.242166
   5 H :    0.106733
   6 H :    0.117014
   7 H :    0.116924
   8 H :    0.121091
   9 H :    0.123848
  10 H :    0.121852
  11 H :    0.123987
  12 H :    0.124972
  13 H :    0.121138
  14 H :    0.124670
  15 C :   -0.244251
  16 C :   -0.236349
  17 C :   -0.235224
  18 C :   -0.241083
  19 C :   -0.232240
  20 H :    0.107556
  21 H :    0.121709
  22 H :    0.128729
  23 H :    0.109795
  24 H :    0.110357
  25 H :    0.115696
  26 H :    0.123958
  27 H :    0.128582
  28 H :    0.113485
  29 H :    0.123883
  30 C :   -0.225111
  31 C :   -0.245688
  32 C :   -0.245703
  33 C :   -0.238556
  34 C :   -0.234422
  35 H :    0.105421
  36 H :    0.124356
  37 H :    0.120478
  38 H :    0.116249
  39 H :    0.124271
  40 H :    0.121777
  41 H :    0.127915
  42 H :    0.122971
  43 H :    0.105327
  44 H :    0.120247
  45 C :   -0.243010
  46 C :   -0.255429
  47 C :   -0.254150
  48 C :   -0.253149
  49 C :   -0.238593
  50 H :    0.117469
  51 H :    0.122121
  52 H :    0.133128
  53 H :    0.134395
  54 H :    0.124183
  55 H :    0.120183
  56 H :    0.127349
  57 H :    0.127871
  58 H :    0.120875
  59 H :    0.123035
  60 C :   -0.251658
  61 C :   -0.244575
  62 C :   -0.240103
  63 C :   -0.232838
  64 C :   -0.230586
  65 H :    0.125341
  66 H :    0.123625
  67 H :    0.132844
  68 H :    0.113189
  69 H :    0.121730
  70 H :    0.124152
  71 H :    0.110386
  72 H :    0.123917
  73 H :    0.119478
  74 H :    0.117829
  75 C :   -0.250668
  76 C :   -0.241675
  77 C :   -0.239499
  78 C :   -0.244346
  79 C :   -0.230237
  80 H :    0.121177
  81 H :    0.115309
  82 H :    0.121549
  83 H :    0.117637
  84 H :    0.109349
  85 H :    0.129938
  86 H :    0.126914
  87 H :    0.118890
  88 H :    0.125160
  89 H :    0.116465

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.766901  s :     2.766901
      pz      :     1.042681  p :     3.048343
      px      :     0.999910
      py      :     1.005752
      dz2     :     0.042779  d :     0.388203
      dxz     :     0.089882
      dyz     :     0.079639
      dx2y2   :     0.093069
      dxy     :     0.082834
      f0      :     0.003180  f :     0.039159
      f+1     :     0.003833
      f-1     :     0.006931
      f+2     :     0.005128
      f-2     :     0.004963
      f+3     :     0.008435
      f-3     :     0.006688
  1 C s       :     2.776674  s :     2.776674
      pz      :     1.023594  p :     3.027421
      px      :     1.010469
      py      :     0.993357
      dz2     :     0.051457  d :     0.380490
      dxz     :     0.075231
      dyz     :     0.073153
      dx2y2   :     0.084585
      dxy     :     0.096064
      f0      :     0.004157  f :     0.038481
      f+1     :     0.003458
      f-1     :     0.003138
      f+2     :     0.006021
      f-2     :     0.005964
      f+3     :     0.006345
      f-3     :     0.009398
  2 C s       :     2.753710  s :     2.753710
      pz      :     1.017939  p :     3.022234
      px      :     0.995385
      py      :     1.008911
      dz2     :     0.067710  d :     0.433581
      dxz     :     0.094967
      dyz     :     0.068975
      dx2y2   :     0.102805
      dxy     :     0.099124
      f0      :     0.003850  f :     0.045301
      f+1     :     0.006451
      f-1     :     0.005350
      f+2     :     0.007286
      f-2     :     0.005276
      f+3     :     0.008356
      f-3     :     0.008732
  3 C s       :     2.758273  s :     2.758273
      pz      :     1.016764  p :     3.033700
      px      :     0.998371
      py      :     1.018565
      dz2     :     0.063243  d :     0.411911
      dxz     :     0.092400
      dyz     :     0.074327
      dx2y2   :     0.079640
      dxy     :     0.102301
      f0      :     0.003536  f :     0.044792
      f+1     :     0.004138
      f-1     :     0.008148
      f+2     :     0.004200
      f-2     :     0.008101
      f+3     :     0.008340
      f-3     :     0.008330
  4 C s       :     2.773442  s :     2.773442
      pz      :     1.013500  p :     3.020270
      px      :     1.005589
      py      :     1.001182
      dz2     :     0.078657  d :     0.406977
      dxz     :     0.071442
      dyz     :     0.056811
      dx2y2   :     0.107746
      dxy     :     0.092321
      f0      :     0.004797  f :     0.041477
      f+1     :     0.005955
      f-1     :     0.002069
      f+2     :     0.006178
      f-2     :     0.006341
      f+3     :     0.009759
      f-3     :     0.006378
  5 H s       :     0.822563  s :     0.822563
      pz      :     0.028931  p :     0.070703
      px      :     0.018975
      py      :     0.022798
  6 H s       :     0.822415  s :     0.822415
      pz      :     0.021441  p :     0.060570
      px      :     0.026428
      py      :     0.012701
  7 H s       :     0.820330  s :     0.820330
      pz      :     0.023601  p :     0.062745
      px      :     0.016809
      py      :     0.022336
  8 H s       :     0.821775  s :     0.821775
      pz      :     0.030479  p :     0.057134
      px      :     0.013209
      py      :     0.013445
  9 H s       :     0.816244  s :     0.816244
      pz      :     0.018965  p :     0.059908
      px      :     0.014837
      py      :     0.026107
 10 H s       :     0.819800  s :     0.819800
      pz      :     0.027829  p :     0.058348
      px      :     0.017407
      py      :     0.013112
 11 H s       :     0.817431  s :     0.817431
      pz      :     0.028439  p :     0.058582
      px      :     0.016217
      py      :     0.013926
 12 H s       :     0.814417  s :     0.814417
      pz      :     0.021081  p :     0.060611
      px      :     0.021063
      py      :     0.018468
 13 H s       :     0.823324  s :     0.823324
      pz      :     0.030587  p :     0.055538
      px      :     0.012347
      py      :     0.012604
 14 H s       :     0.818922  s :     0.818922
      pz      :     0.016001  p :     0.056407
      px      :     0.012785
      py      :     0.027622
 15 C s       :     2.752167  s :     2.752167
      pz      :     1.008129  p :     3.032800
      px      :     1.012461
      py      :     1.012210
      dz2     :     0.092533  d :     0.415454
      dxz     :     0.105464
      dyz     :     0.089899
      dx2y2   :     0.080442
      dxy     :     0.047115
      f0      :     0.006676  f :     0.043831
      f+1     :     0.007125
      f-1     :     0.009513
      f+2     :     0.006548
      f-2     :     0.005319
      f+3     :     0.004718
      f-3     :     0.003934
 16 C s       :     2.775527  s :     2.775527
      pz      :     1.017197  p :     3.029307
      px      :     1.000653
      py      :     1.011456
      dz2     :     0.090475  d :     0.390941
      dxz     :     0.074505
      dyz     :     0.090725
      dx2y2   :     0.083883
      dxy     :     0.051353
      f0      :     0.007073  f :     0.040574
      f+1     :     0.008493
      f-1     :     0.007826
      f+2     :     0.003925
      f-2     :     0.004857
      f+3     :     0.004813
      f-3     :     0.003588
 17 C s       :     2.769455  s :     2.769455
      pz      :     1.001942  p :     3.036235
      px      :     1.015538
      py      :     1.018755
      dz2     :     0.079404  d :     0.390185
      dxz     :     0.102165
      dyz     :     0.069637
      dx2y2   :     0.051875
      dxy     :     0.087103
      f0      :     0.007196  f :     0.039349
      f+1     :     0.005617
      f-1     :     0.005663
      f+2     :     0.004929
      f-2     :     0.005453
      f+3     :     0.004477
      f-3     :     0.006013
 18 C s       :     2.779631  s :     2.779631
      pz      :     1.009669  p :     3.021457
      px      :     1.006779
      py      :     1.005009
      dz2     :     0.115690  d :     0.399269
      dxz     :     0.080474
      dyz     :     0.072534
      dx2y2   :     0.094309
      dxy     :     0.036262
      f0      :     0.006940  f :     0.040727
      f+1     :     0.006860
      f-1     :     0.007698
      f+2     :     0.004983
      f-2     :     0.008150
      f+3     :     0.001499
      f-3     :     0.004596
 19 C s       :     2.769115  s :     2.769115
      pz      :     1.000930  p :     3.023255
      px      :     1.011759
      py      :     1.010566
      dz2     :     0.056075  d :     0.398086
      dxz     :     0.095810
      dyz     :     0.103054
      dx2y2   :     0.061870
      dxy     :     0.081278
      f0      :     0.007777  f :     0.041784
      f+1     :     0.005382
      f-1     :     0.006266
      f+2     :     0.004942
      f-2     :     0.006381
      f+3     :     0.005132
      f-3     :     0.005905
 20 H s       :     0.823438  s :     0.823438
      pz      :     0.017380  p :     0.069006
      px      :     0.018315
      py      :     0.033311
 21 H s       :     0.816560  s :     0.816560
      pz      :     0.018195  p :     0.061732
      px      :     0.027886
      py      :     0.015650
 22 H s       :     0.819289  s :     0.819289
      pz      :     0.011338  p :     0.051981
      px      :     0.030489
      py      :     0.010154
 23 H s       :     0.824489  s :     0.824489
      pz      :     0.017768  p :     0.065716
      px      :     0.018019
      py      :     0.029928
 24 H s       :     0.818934  s :     0.818934
      pz      :     0.018119  p :     0.070709
      px      :     0.027426
      py      :     0.025164
 25 H s       :     0.824707  s :     0.824707
      pz      :     0.026271  p :     0.059597
      px      :     0.018881
      py      :     0.014446
 26 H s       :     0.819970  s :     0.819970
      pz      :     0.011046  p :     0.056072
      px      :     0.011616
      py      :     0.033410
 27 H s       :     0.816763  s :     0.816763
      pz      :     0.012169  p :     0.054654
      px      :     0.028887
      py      :     0.013598
 28 H s       :     0.821705  s :     0.821705
      pz      :     0.021738  p :     0.064810
      px      :     0.019039
      py      :     0.024034
 29 H s       :     0.820939  s :     0.820939
      pz      :     0.016293  p :     0.055178
      px      :     0.022477
      py      :     0.016409
 30 C s       :     2.788248  s :     2.788248
      pz      :     1.011670  p :     3.025976
      px      :     1.012311
      py      :     1.001995
      dz2     :     0.077327  d :     0.373610
      dxz     :     0.065535
      dyz     :     0.084952
      dx2y2   :     0.064753
      dxy     :     0.081043
      f0      :     0.003602  f :     0.037277
      f+1     :     0.005034
      f-1     :     0.007722
      f+2     :     0.005585
      f-2     :     0.005341
      f+3     :     0.002646
      f-3     :     0.007348
 31 C s       :     2.779515  s :     2.779515
      pz      :     1.012178  p :     3.028473
      px      :     1.014089
      py      :     1.002206
      dz2     :     0.089219  d :     0.397986
      dxz     :     0.068359
      dyz     :     0.096361
      dx2y2   :     0.109125
      dxy     :     0.034922
      f0      :     0.008334  f :     0.039713
      f+1     :     0.005315
      f-1     :     0.004950
      f+2     :     0.005116
      f-2     :     0.007501
      f+3     :     0.004670
      f-3     :     0.003829
 32 C s       :     2.773184  s :     2.773184
      pz      :     1.007675  p :     3.025011
      px      :     1.016824
      py      :     1.000512
      dz2     :     0.087776  d :     0.406169
      dxz     :     0.085896
      dyz     :     0.065629
      dx2y2   :     0.066012
      dxy     :     0.100855
      f0      :     0.005575  f :     0.041340
      f+1     :     0.006375
      f-1     :     0.006383
      f+2     :     0.007733
      f-2     :     0.004348
      f+3     :     0.004884
      f-3     :     0.006042
 33 C s       :     2.761422  s :     2.761422
      pz      :     1.007589  p :     3.028063
      px      :     1.020210
      py      :     1.000263
      dz2     :     0.082181  d :     0.406126
      dxz     :     0.060196
      dyz     :     0.116108
      dx2y2   :     0.087413
      dxy     :     0.060228
      f0      :     0.008080  f :     0.042944
      f+1     :     0.006304
      f-1     :     0.005778
      f+2     :     0.004041
      f-2     :     0.007386
      f+3     :     0.005595
      f-3     :     0.005761
 34 C s       :     2.759859  s :     2.759859
      pz      :     1.007049  p :     3.040711
      px      :     1.020559
      py      :     1.013103
      dz2     :     0.090377  d :     0.392954
      dxz     :     0.098156
      dyz     :     0.077935
      dx2y2   :     0.057295
      dxy     :     0.069192
      f0      :     0.007465  f :     0.040898
      f+1     :     0.005275
      f-1     :     0.008297
      f+2     :     0.006662
      f-2     :     0.004875
      f+3     :     0.005573
      f-3     :     0.002751
 35 H s       :     0.830160  s :     0.830160
      pz      :     0.030775  p :     0.064419
      px      :     0.016973
      py      :     0.016671
 36 H s       :     0.821704  s :     0.821704
      pz      :     0.011337  p :     0.053940
      px      :     0.026850
      py      :     0.015753
 37 H s       :     0.821610  s :     0.821610
      pz      :     0.012464  p :     0.057912
      px      :     0.032317
      py      :     0.013130
 38 H s       :     0.825292  s :     0.825292
      pz      :     0.016041  p :     0.058459
      px      :     0.012704
      py      :     0.029715
 39 H s       :     0.818758  s :     0.818758
      pz      :     0.024383  p :     0.056971
      px      :     0.020641
      py      :     0.011946
 40 H s       :     0.820827  s :     0.820827
      pz      :     0.012678  p :     0.057396
      px      :     0.019603
      py      :     0.025115
 41 H s       :     0.816674  s :     0.816674
      pz      :     0.020950  p :     0.055410
      px      :     0.015040
      py      :     0.019420
 42 H s       :     0.812551  s :     0.812551
      pz      :     0.014611  p :     0.064479
      px      :     0.034111
      py      :     0.015757
 43 H s       :     0.821472  s :     0.821472
      pz      :     0.016899  p :     0.073201
      px      :     0.024644
      py      :     0.031658
 44 H s       :     0.820333  s :     0.820333
      pz      :     0.019586  p :     0.059420
      px      :     0.025281
      py      :     0.014552
 45 C s       :     2.751736  s :     2.751736
      pz      :     0.983474  p :     3.021085
      px      :     1.015979
      py      :     1.021632
      dz2     :     0.067220  d :     0.424999
      dxz     :     0.110404
      dyz     :     0.086466
      dx2y2   :     0.079731
      dxy     :     0.081178
      f0      :     0.008262  f :     0.045190
      f+1     :     0.005608
      f-1     :     0.005297
      f+2     :     0.006856
      f-2     :     0.006819
      f+3     :     0.005546
      f-3     :     0.006803
 46 C s       :     2.756654  s :     2.756654
      pz      :     1.005515  p :     3.013812
      px      :     0.999434
      py      :     1.008863
      dz2     :     0.087896  d :     0.436475
      dxz     :     0.092638
      dyz     :     0.103519
      dx2y2   :     0.087644
      dxy     :     0.064778
      f0      :     0.009964  f :     0.048487
      f+1     :     0.007719
      f-1     :     0.007849
      f+2     :     0.004750
      f-2     :     0.006261
      f+3     :     0.005115
      f-3     :     0.006830
 47 C s       :     2.762740  s :     2.762740
      pz      :     1.014432  p :     3.022393
      px      :     1.008212
      py      :     0.999749
      dz2     :     0.098329  d :     0.425343
      dxz     :     0.105451
      dyz     :     0.088004
      dx2y2   :     0.090466
      dxy     :     0.043093
      f0      :     0.006313  f :     0.043674
      f+1     :     0.009138
      f-1     :     0.008937
      f+2     :     0.005954
      f-2     :     0.005627
      f+3     :     0.003141
      f-3     :     0.004563
 48 C s       :     2.772744  s :     2.772744
      pz      :     0.998300  p :     3.015366
      px      :     1.006256
      py      :     1.010810
      dz2     :     0.078601  d :     0.420682
      dxz     :     0.084981
      dyz     :     0.095692
      dx2y2   :     0.063665
      dxy     :     0.097742
      f0      :     0.005909  f :     0.044357
      f+1     :     0.006660
      f-1     :     0.007727
      f+2     :     0.006239
      f-2     :     0.005944
      f+3     :     0.006341
      f-3     :     0.005536
 49 C s       :     2.765423  s :     2.765423
      pz      :     1.003944  p :     3.022640
      px      :     1.007567
      py      :     1.011130
      dz2     :     0.105059  d :     0.407385
      dxz     :     0.077302
      dyz     :     0.085072
      dx2y2   :     0.106205
      dxy     :     0.033748
      f0      :     0.008293  f :     0.043144
      f+1     :     0.006833
      f-1     :     0.006655
      f+2     :     0.005890
      f-2     :     0.008117
      f+3     :     0.003190
      f-3     :     0.004167
 50 H s       :     0.820448  s :     0.820448
      pz      :     0.017576  p :     0.062083
      px      :     0.018210
      py      :     0.026297
 51 H s       :     0.814651  s :     0.814651
      pz      :     0.022618  p :     0.063228
      px      :     0.025053
      py      :     0.015557
 52 H s       :     0.815386  s :     0.815386
      pz      :     0.014107  p :     0.051485
      px      :     0.013989
      py      :     0.023390
 53 H s       :     0.811312  s :     0.811312
      pz      :     0.013777  p :     0.054293
      px      :     0.028182
      py      :     0.012334
 54 H s       :     0.821178  s :     0.821178
      pz      :     0.012109  p :     0.054639
      px      :     0.011468
      py      :     0.031062
 55 H s       :     0.817980  s :     0.817980
      pz      :     0.016003  p :     0.061837
      px      :     0.029263
      py      :     0.016570
 56 H s       :     0.820208  s :     0.820208
      pz      :     0.012480  p :     0.052443
      px      :     0.020561
      py      :     0.019402
 57 H s       :     0.819548  s :     0.819548
      pz      :     0.023126  p :     0.052581
      px      :     0.013828
      py      :     0.015626
 58 H s       :     0.818235  s :     0.818235
      pz      :     0.013891  p :     0.060890
      px      :     0.032400
      py      :     0.014600
 59 H s       :     0.820979  s :     0.820979
      pz      :     0.013506  p :     0.055987
      px      :     0.011904
      py      :     0.030577
 60 C s       :     2.773010  s :     2.773010
      pz      :     1.006482  p :     3.016506
      px      :     1.009267
      py      :     1.000757
      dz2     :     0.078474  d :     0.419684
      dxz     :     0.110401
      dyz     :     0.058641
      dx2y2   :     0.082410
      dxy     :     0.089758
      f0      :     0.005618  f :     0.042459
      f+1     :     0.006547
      f-1     :     0.005017
      f+2     :     0.005535
      f-2     :     0.006351
      f+3     :     0.007874
      f-3     :     0.005518
 61 C s       :     2.766960  s :     2.766960
      pz      :     1.011603  p :     3.025810
      px      :     1.004632
      py      :     1.009575
      dz2     :     0.069826  d :     0.409052
      dxz     :     0.088036
      dyz     :     0.057180
      dx2y2   :     0.101322
      dxy     :     0.092688
      f0      :     0.005991  f :     0.042753
      f+1     :     0.002958
      f-1     :     0.003331
      f+2     :     0.005905
      f-2     :     0.007257
      f+3     :     0.007596
      f-3     :     0.009714
 62 C s       :     2.786003  s :     2.786003
      pz      :     1.006800  p :     3.020282
      px      :     1.006823
      py      :     1.006659
      dz2     :     0.075774  d :     0.395162
      dxz     :     0.081429
      dyz     :     0.067517
      dx2y2   :     0.062686
      dxy     :     0.107756
      f0      :     0.004411  f :     0.038656
      f+1     :     0.005634
      f-1     :     0.005243
      f+2     :     0.004296
      f-2     :     0.005959
      f+3     :     0.004921
      f-3     :     0.008191
 63 C s       :     2.789600  s :     2.789600
      pz      :     1.032611  p :     3.035993
      px      :     1.006408
      py      :     0.996974
      dz2     :     0.075040  d :     0.370329
      dxz     :     0.056325
      dyz     :     0.074983
      dx2y2   :     0.077734
      dxy     :     0.086247
      f0      :     0.003454  f :     0.036915
      f+1     :     0.005564
      f-1     :     0.005467
      f+2     :     0.006700
      f-2     :     0.004585
      f+3     :     0.004918
      f-3     :     0.006227
 64 C s       :     2.783279  s :     2.783279
      pz      :     1.019091  p :     3.027751
      px      :     1.013657
      py      :     0.995003
      dz2     :     0.088305  d :     0.381117
      dxz     :     0.055927
      dyz     :     0.076038
      dx2y2   :     0.087116
      dxy     :     0.073731
      f0      :     0.004225  f :     0.038439
      f+1     :     0.006168
      f-1     :     0.005104
      f+2     :     0.007369
      f-2     :     0.004877
      f+3     :     0.005835
      f-3     :     0.004861
 65 H s       :     0.817751  s :     0.817751
      pz      :     0.025283  p :     0.056908
      px      :     0.019502
      py      :     0.012123
 66 H s       :     0.820183  s :     0.820183
      pz      :     0.013539  p :     0.056192
      px      :     0.016709
      py      :     0.025944
 67 H s       :     0.815661  s :     0.815661
      pz      :     0.018190  p :     0.051495
      px      :     0.022753
      py      :     0.010553
 68 H s       :     0.819193  s :     0.819193
      pz      :     0.035784  p :     0.067617
      px      :     0.015897
      py      :     0.015936
 69 H s       :     0.819078  s :     0.819078
      pz      :     0.013310  p :     0.059192
      px      :     0.023554
      py      :     0.022328
 70 H s       :     0.822810  s :     0.822810
      pz      :     0.024876  p :     0.053038
      px      :     0.015019
      py      :     0.013142
 71 H s       :     0.820056  s :     0.820056
      pz      :     0.030277  p :     0.069559
      px      :     0.020621
      py      :     0.018661
 72 H s       :     0.826138  s :     0.826138
      pz      :     0.009685  p :     0.049946
      px      :     0.026724
      py      :     0.013537
 73 H s       :     0.819677  s :     0.819677
      pz      :     0.028484  p :     0.060845
      px      :     0.017859
      py      :     0.014502
 74 H s       :     0.823857  s :     0.823857
      pz      :     0.011954  p :     0.058313
      px      :     0.032032
      py      :     0.014327
 75 C s       :     2.771839  s :     2.771839
      pz      :     1.033572  p :     3.042786
      px      :     1.002729
      py      :     1.006485
      dz2     :     0.080488  d :     0.397364
      dxz     :     0.046450
      dyz     :     0.084059
      dx2y2   :     0.112185
      dxy     :     0.074183
      f0      :     0.003667  f :     0.038680
      f+1     :     0.003943
      f-1     :     0.005745
      f+2     :     0.005490
      f-2     :     0.005732
      f+3     :     0.007555
      f-3     :     0.006548
 76 C s       :     2.781859  s :     2.781859
      pz      :     1.024331  p :     3.029624
      px      :     1.004832
      py      :     1.000461
      dz2     :     0.087808  d :     0.391333
      dxz     :     0.056504
      dyz     :     0.062070
      dx2y2   :     0.073393
      dxy     :     0.111557
      f0      :     0.004980  f :     0.038859
      f+1     :     0.005151
      f-1     :     0.003774
      f+2     :     0.004180
      f-2     :     0.006077
      f+3     :     0.006035
      f-3     :     0.008663
 77 C s       :     2.763187  s :     2.763187
      pz      :     1.028425  p :     3.039888
      px      :     0.997342
      py      :     1.014121
      dz2     :     0.053610  d :     0.395530
      dxz     :     0.066669
      dyz     :     0.096252
      dx2y2   :     0.091213
      dxy     :     0.087786
      f0      :     0.003552  f :     0.040894
      f+1     :     0.004856
      f-1     :     0.005851
      f+2     :     0.006314
      f-2     :     0.004969
      f+3     :     0.007457
      f-3     :     0.007894
 78 C s       :     2.779323  s :     2.779323
      pz      :     1.011167  p :     3.015353
      px      :     0.998599
      py      :     1.005587
      dz2     :     0.059325  d :     0.409036
      dxz     :     0.078695
      dyz     :     0.063178
      dx2y2   :     0.100381
      dxy     :     0.107458
      f0      :     0.006196  f :     0.040635
      f+1     :     0.002433
      f-1     :     0.003046
      f+2     :     0.005673
      f-2     :     0.005656
      f+3     :     0.010798
      f-3     :     0.006832
 79 C s       :     2.770980  s :     2.770980
      pz      :     1.014256  p :     3.028773
      px      :     1.001841
      py      :     1.012676
      dz2     :     0.080174  d :     0.390040
      dxz     :     0.084153
      dyz     :     0.057526
      dx2y2   :     0.094214
      dxy     :     0.073973
      f0      :     0.004817  f :     0.040443
      f+1     :     0.006211
      f-1     :     0.003583
      f+2     :     0.006063
      f-2     :     0.004967
      f+3     :     0.007753
      f-3     :     0.007049
 80 H s       :     0.818012  s :     0.818012
      pz      :     0.029893  p :     0.060811
      px      :     0.016542
      py      :     0.014375
 81 H s       :     0.819388  s :     0.819388
      pz      :     0.018297  p :     0.065303
      px      :     0.032953
      py      :     0.014052
 82 H s       :     0.823630  s :     0.823630
      pz      :     0.013478  p :     0.054821
      px      :     0.020726
      py      :     0.020617
 83 H s       :     0.820929  s :     0.820929
      pz      :     0.033092  p :     0.061434
      px      :     0.013415
      py      :     0.014926
 84 H s       :     0.818892  s :     0.818892
      pz      :     0.030668  p :     0.071760
      px      :     0.017922
      py      :     0.023170
 85 H s       :     0.815134  s :     0.815134
      pz      :     0.018044  p :     0.054928
      px      :     0.022551
      py      :     0.014332
 86 H s       :     0.822076  s :     0.822076
      pz      :     0.028446  p :     0.051009
      px      :     0.011864
      py      :     0.010699
 87 H s       :     0.822270  s :     0.822270
      pz      :     0.018738  p :     0.058840
      px      :     0.025119
      py      :     0.014984
 88 H s       :     0.817621  s :     0.817621
      pz      :     0.031073  p :     0.057219
      px      :     0.014202
      py      :     0.011944
 89 H s       :     0.816687  s :     0.816687
      pz      :     0.018813  p :     0.066848
      px      :     0.017561
      py      :     0.030475


                      *****************************
                      * 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      6.2181     6.0000    -0.2181     3.8867     3.8867     0.0000
  1 C      6.1677     6.0000    -0.1677     3.9131     3.9131     0.0000
  2 C      6.1158     6.0000    -0.1158     3.9161     3.9161    -0.0000
  3 C      6.1332     6.0000    -0.1332     3.8784     3.8784    -0.0000
  4 C      6.1734     6.0000    -0.1734     3.9084     3.9084     0.0000
  5 H      0.9145     1.0000     0.0855     0.9703     0.9703     0.0000
  6 H      0.9144     1.0000     0.0856     0.9740     0.9740     0.0000
  7 H      0.9138     1.0000     0.0862     0.9739     0.9739     0.0000
  8 H      0.9030     1.0000     0.0970     0.9758     0.9758     0.0000
  9 H      0.9306     1.0000     0.0694     0.9763     0.9763     0.0000
 10 H      0.9080     1.0000     0.0920     0.9677     0.9677    -0.0000
 11 H      0.9202     1.0000     0.0798     0.9809     0.9809     0.0000
 12 H      0.9384     1.0000     0.0616     0.9876     0.9876    -0.0000
 13 H      0.9259     1.0000     0.0741     0.9770     0.9770     0.0000
 14 H      0.9169     1.0000     0.0831     0.9727     0.9727     0.0000
 15 C      6.0861     6.0000    -0.0861     3.8832     3.8832     0.0000
 16 C      6.1704     6.0000    -0.1704     3.8570     3.8570    -0.0000
 17 C      6.1754     6.0000    -0.1754     3.8766     3.8766    -0.0000
 18 C      6.1454     6.0000    -0.1454     3.8928     3.8928     0.0000
 19 C      6.1691     6.0000    -0.1691     3.9274     3.9274    -0.0000
 20 H      0.9562     1.0000     0.0438     0.9945     0.9945     0.0000
 21 H      0.9240     1.0000     0.0760     0.9798     0.9798     0.0000
 22 H      0.9117     1.0000     0.0883     0.9750     0.9750     0.0000
 23 H      0.9493     1.0000     0.0507     0.9818     0.9818     0.0000
 24 H      0.9212     1.0000     0.0788     0.9800     0.9800     0.0000
 25 H      0.9163     1.0000     0.0837     0.9775     0.9775    -0.0000
 26 H      0.9085     1.0000     0.0915     0.9759     0.9759     0.0000
 27 H      0.9253     1.0000     0.0747     0.9760     0.9760     0.0000
 28 H      0.9191     1.0000     0.0809     0.9794     0.9794    -0.0000
 29 H      0.9204     1.0000     0.0796     0.9745     0.9745    -0.0000
 30 C      6.2090     6.0000    -0.2090     3.8620     3.8620     0.0000
 31 C      6.1790     6.0000    -0.1790     3.8794     3.8794     0.0000
 32 C      6.1727     6.0000    -0.1727     3.9047     3.9047    -0.0000
 33 C      6.1370     6.0000    -0.1370     3.9158     3.9158    -0.0000
 34 C      6.1305     6.0000    -0.1305     3.8816     3.8816     0.0000
 35 H      0.9138     1.0000     0.0862     0.9752     0.9752     0.0000
 36 H      0.9142     1.0000     0.0858     0.9621     0.9621     0.0000
 37 H      0.9244     1.0000     0.0756     0.9744     0.9744     0.0000
 38 H      0.9181     1.0000     0.0819     0.9782     0.9782     0.0000
 39 H      0.9234     1.0000     0.0766     0.9767     0.9767    -0.0000
 40 H      0.9076     1.0000     0.0924     0.9713     0.9713    -0.0000
 41 H      0.9108     1.0000     0.0892     0.9695     0.9695    -0.0000
 42 H      0.9215     1.0000     0.0785     0.9836     0.9836     0.0000
 43 H      0.9284     1.0000     0.0716     0.9871     0.9871     0.0000
 44 H      0.9066     1.0000     0.0934     0.9728     0.9728     0.0000
 45 C      6.1667     6.0000    -0.1667     3.9319     3.9319     0.0000
 46 C      6.0715     6.0000    -0.0715     3.8898     3.8898     0.0000
 47 C      6.1863     6.0000    -0.1863     3.8975     3.8975    -0.0000
 48 C      6.1776     6.0000    -0.1776     3.8736     3.8736    -0.0000
 49 C      6.1544     6.0000    -0.1544     3.9061     3.9061    -0.0000
 50 H      0.9089     1.0000     0.0911     0.9731     0.9731    -0.0000
 51 H      0.9298     1.0000     0.0702     0.9745     0.9745    -0.0000
 52 H      0.9414     1.0000     0.0586     0.9836     0.9836     0.0000
 53 H      0.9226     1.0000     0.0774     0.9817     0.9817     0.0000
 54 H      0.9457     1.0000     0.0543     0.9829     0.9829    -0.0000
 55 H      0.9138     1.0000     0.0862     0.9747     0.9747    -0.0000
 56 H      0.9273     1.0000     0.0727     0.9736     0.9736    -0.0000
 57 H      0.9263     1.0000     0.0737     0.9772     0.9772     0.0000
 58 H      0.9217     1.0000     0.0783     0.9750     0.9750    -0.0000
 59 H      0.9110     1.0000     0.0890     0.9762     0.9762    -0.0000
 60 C      6.1336     6.0000    -0.1336     3.9021     3.9021     0.0000
 61 C      6.0937     6.0000    -0.0937     3.8811     3.8811    -0.0000
 62 C      6.1874     6.0000    -0.1874     3.9092     3.9092    -0.0000
 63 C      6.2029     6.0000    -0.2029     3.8997     3.8997     0.0000
 64 C      6.1659     6.0000    -0.1659     3.9304     3.9304     0.0000
 65 H      0.9269     1.0000     0.0731     0.9790     0.9790    -0.0000
 66 H      0.9201     1.0000     0.0799     0.9773     0.9773    -0.0000
 67 H      0.9414     1.0000     0.0586     0.9861     0.9861    -0.0000
 68 H      0.9144     1.0000     0.0856     0.9823     0.9823    -0.0000
 69 H      0.9371     1.0000     0.0629     0.9775     0.9775    -0.0000
 70 H      0.9256     1.0000     0.0744     0.9765     0.9765    -0.0000
 71 H      0.9226     1.0000     0.0774     0.9789     0.9789     0.0000
 72 H      0.9005     1.0000     0.0995     0.9732     0.9732     0.0000
 73 H      0.9260     1.0000     0.0740     0.9773     0.9773     0.0000
 74 H      0.9074     1.0000     0.0926     0.9783     0.9783     0.0000
 75 C      6.2366     6.0000    -0.2366     3.9054     3.9054    -0.0000
 76 C      6.1594     6.0000    -0.1594     3.8392     3.8392     0.0000
 77 C      6.1569     6.0000    -0.1569     3.9197     3.9197     0.0000
 78 C      6.1631     6.0000    -0.1631     3.8745     3.8745    -0.0000
 79 C      6.1017     6.0000    -0.1017     3.9017     3.9017    -0.0000
 80 H      0.9078     1.0000     0.0922     0.9714     0.9714    -0.0000
 81 H      0.9193     1.0000     0.0807     0.9725     0.9725    -0.0000
 82 H      0.9407     1.0000     0.0593     0.9873     0.9873     0.0000
 83 H      0.9165     1.0000     0.0835     0.9748     0.9748     0.0000
 84 H      0.9100     1.0000     0.0900     0.9778     0.9778     0.0000
 85 H      0.9194     1.0000     0.0806     0.9801     0.9801     0.0000
 86 H      0.9317     1.0000     0.0683     0.9745     0.9745    -0.0000
 87 H      0.9027     1.0000     0.0973     0.9691     0.9691    -0.0000
 88 H      0.9120     1.0000     0.0880     0.9736     0.9736    -0.0000
 89 H      0.9224     1.0000     0.0776     0.9872     0.9872    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9524 B(  0-C ,  4-C ) :   0.9712 B(  0-C ,  5-H ) :   1.0026 
B(  0-C ,  6-H ) :   0.9996 B(  1-C ,  2-C ) :   0.9930 B(  1-C ,  7-H ) :   0.9964 
B(  1-C ,  8-H ) :   0.9895 B(  2-C ,  3-C ) :   0.9582 B(  2-C ,  9-H ) :   1.0076 
B(  2-C , 10-H ) :   0.9924 B(  3-C ,  4-C ) :   0.9786 B(  3-C , 11-H ) :   0.9911 
B(  3-C , 12-H ) :   0.9974 B(  4-C , 13-H ) :   0.9934 B(  4-C , 14-H ) :   0.9978 
B( 15-C , 16-C ) :   0.9564 B( 15-C , 19-C ) :   0.9699 B( 15-C , 20-H ) :   1.0107 
B( 15-C , 21-H ) :   0.9981 B( 16-C , 17-C ) :   0.9528 B( 16-C , 22-H ) :   0.9876 
B( 16-C , 23-H ) :   0.9963 B( 17-C , 18-C ) :   0.9628 B( 17-C , 24-H ) :   1.0010 
B( 17-C , 25-H ) :   0.9940 B( 18-C , 19-C ) :   0.9814 B( 18-C , 26-H ) :   0.9877 
B( 18-C , 27-H ) :   0.9963 B( 19-C , 28-H ) :   0.9952 B( 19-C , 29-H ) :   0.9938 
B( 30-C , 31-C ) :   0.9554 B( 30-C , 34-C ) :   0.9490 B( 30-C , 35-H ) :   0.9892 
B( 30-C , 36-H ) :   0.9987 B( 31-C , 32-C ) :   0.9742 B( 31-C , 37-H ) :   0.9987 
B( 31-C , 38-H ) :   0.9902 B( 32-C , 33-C ) :   0.9800 B( 32-C , 39-H ) :   0.9948 
B( 32-C , 40-H ) :   0.9882 B( 33-C , 34-C ) :   0.9755 B( 33-C , 41-H ) :   0.9875 
B( 33-C , 42-H ) :   0.9945 B( 34-C , 43-H ) :   1.0090 B( 34-C , 44-H ) :   0.9834 
B( 45-C , 46-C ) :   0.9827 B( 45-C , 49-C ) :   0.9769 B( 45-C , 50-H ) :   0.9906 
B( 45-C , 51-H ) :   1.0032 B( 46-C , 47-C ) :   0.9704 B( 46-C , 52-H ) :   0.9963 
B( 46-C , 53-H ) :   0.9859 B( 47-C , 48-C ) :   0.9692 B( 47-C , 54-H ) :   1.0014 
B( 47-C , 55-H ) :   0.9914 B( 48-C , 49-C ) :   0.9622 B( 48-C , 56-H ) :   0.9907 
B( 48-C , 57-H ) :   0.9887 B( 49-C , 58-H ) :   1.0031 B( 49-C , 59-H ) :   0.9883 
B( 60-C , 61-C ) :   0.9776 B( 60-C , 64-C ) :   0.9834 B( 60-C , 65-H ) :   0.9891 
B( 60-C , 66-H ) :   0.9908 B( 61-C , 62-C ) :   0.9763 B( 61-C , 67-H ) :   0.9856 
B( 61-C , 68-H ) :   0.9829 B( 62-C , 63-C ) :   0.9705 B( 62-C , 69-H ) :   0.9920 
B( 62-C , 70-H ) :   0.9885 B( 63-C , 64-C ) :   0.9761 B( 63-C , 71-H ) :   1.0016 
B( 63-C , 72-H ) :   0.9797 B( 64-C , 73-H ) :   0.9955 B( 64-C , 74-H ) :   0.9854 
B( 75-C , 76-C ) :   0.9458 B( 75-C , 79-C ) :   0.9826 B( 75-C , 80-H ) :   0.9954 
B( 75-C , 81-H ) :   0.9971 B( 76-C , 77-C ) :   0.9725 B( 76-C , 82-H ) :   0.9969 
B( 76-C , 83-H ) :   0.9960 B( 77-C , 78-C ) :   0.9599 B( 77-C , 84-H ) :   0.9978 
B( 77-C , 85-H ) :   0.9921 B( 78-C , 79-C ) :   0.9746 B( 78-C , 86-H ) :   0.9993 
B( 78-C , 87-H ) :   0.9880 B( 79-C , 88-H ) :   0.9897 B( 79-C , 89-H ) :   0.9951 


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

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

Total time                  ....     240.597 sec
Sum of individual times     ....     236.184 sec  ( 98.2%)

Fock matrix formation       ....     222.366 sec  ( 92.4%)
  Split-RI-J                ....      20.591 sec  (  9.3% of F)
  Chain of spheres X        ....     200.838 sec  ( 90.3% of F)
Diagonalization             ....       2.166 sec  (  0.9%)
Density matrix formation    ....       0.333 sec  (  0.1%)
Population analysis         ....       0.570 sec  (  0.2%)
Initial guess               ....       2.002 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.664 sec  (  0.7%)
SOSCF solution              ....       1.996 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 292.8 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 (    0.144 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.952 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 (    1.803 sec)
  Aux angular momentum 1               ... done (    2.884 sec)
  Aux angular momentum 2               ... done (    3.047 sec)
  Aux angular momentum 3               ... done (    2.017 sec)
  Aux angular momentum 4               ... done (    0.818 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.918 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4224 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     0.816 sec

IA-Transformation
Memory available                       ... 4224 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     7.073 sec

  Phase 2 completed in     8.523 sec
RI-Integral transformation completed in    19.451 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 =  1225.598 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.063832230 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                  ...    24115
Total number of batches                      ...      419
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4106.1 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6314e-01 (   9.1 sec)
     CP-SCF ITERATION   1:   3.4643e-02 (   9.1 sec)
     CP-SCF ITERATION   2:   7.6651e-03 (   9.2 sec)
     CP-SCF ITERATION   3:   1.4973e-03 (   9.2 sec)
     CP-SCF ITERATION   4:   4.5220e-04 (   9.3 sec)
     CP-SCF ITERATION   5:   1.0266e-04 (   9.2 sec)
     CP-SCF ITERATION   6:   3.4146e-05 (   9.4 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                  ...   403508
Total number of batches                      ...     6347
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4483
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 :   -0.225129
   1 C :   -0.175957
   2 C :   -0.124830
   3 C :   -0.141483
   4 C :   -0.181526
   5 H :    0.089525
   6 H :    0.089658
   7 H :    0.089982
   8 H :    0.100833
   9 H :    0.073350
  10 H :    0.096047
  11 H :    0.083865
  12 H :    0.066390
  13 H :    0.077867
  14 H :    0.087085
  15 C :   -0.093633
  16 C :   -0.178360
  17 C :   -0.182379
  18 C :   -0.153186
  19 C :   -0.176952
  20 H :    0.047195
  21 H :    0.079861
  22 H :    0.092287
  23 H :    0.054749
  24 H :    0.082532
  25 H :    0.087423
  26 H :    0.095217
  27 H :    0.078478
  28 H :    0.084754
  29 H :    0.083489
  30 C :   -0.216537
  31 C :   -0.185988
  32 C :   -0.180730
  33 C :   -0.144115
  34 C :   -0.139273
  35 H :    0.090144
  36 H :    0.089778
  37 H :    0.079220
  38 H :    0.085661
  39 H :    0.080387
  40 H :    0.096134
  41 H :    0.093082
  42 H :    0.082345
  43 H :    0.075569
  44 H :    0.097419
  45 C :   -0.174397
  46 C :   -0.079616
  47 C :   -0.194347
  48 C :   -0.184596
  49 C :   -0.162642
  50 H :    0.094896
  51 H :    0.074150
  52 H :    0.062814
  53 H :    0.081377
  54 H :    0.057562
  55 H :    0.090437
  56 H :    0.076817
  57 H :    0.077832
  58 H :    0.082202
  59 H :    0.092691
  60 C :   -0.142067
  61 C :   -0.101522
  62 C :   -0.195981
  63 C :   -0.209643
  64 C :   -0.173700
  65 H :    0.077209
  66 H :    0.084000
  67 H :    0.062688
  68 H :    0.089859
  69 H :    0.066909
  70 H :    0.078530
  71 H :    0.081132
  72 H :    0.103046
  73 H :    0.077885
  74 H :    0.096430
  75 C :   -0.244616
  76 C :   -0.166289
  77 C :   -0.164158
  78 C :   -0.171922
  79 C :   -0.108526
  80 H :    0.095834
  81 H :    0.084423
  82 H :    0.062839
  83 H :    0.087389
  84 H :    0.093924
  85 H :    0.084544
  86 H :    0.072183
  87 H :    0.101044
  88 H :    0.091778
  89 H :    0.081350
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.246087
   1 C :   -0.226947
   2 C :   -0.257672
   3 C :   -0.251833
   4 C :   -0.245812
   5 H :    0.108369
   6 H :    0.118736
   7 H :    0.118594
   8 H :    0.122933
   9 H :    0.125310
  10 H :    0.123524
  11 H :    0.125669
  12 H :    0.126603
  13 H :    0.122829
  14 H :    0.126334
  15 C :   -0.246948
  16 C :   -0.240232
  17 C :   -0.238528
  18 C :   -0.244627
  19 C :   -0.235629
  20 H :    0.109072
  21 H :    0.123298
  22 H :    0.130519
  23 H :    0.111390
  24 H :    0.111988
  25 H :    0.117427
  26 H :    0.125774
  27 H :    0.130200
  28 H :    0.115179
  29 H :    0.125579
  30 C :   -0.229148
  31 C :   -0.249101
  32 C :   -0.249142
  33 C :   -0.241594
  34 C :   -0.237485
  35 H :    0.107283
  36 H :    0.126104
  37 H :    0.122079
  38 H :    0.118055
  39 H :    0.125924
  40 H :    0.123509
  41 H :    0.129589
  42 H :    0.124607
  43 H :    0.106894
  44 H :    0.121997
  45 C :   -0.245990
  46 C :   -0.258431
  47 C :   -0.257418
  48 C :   -0.256588
  49 C :   -0.241970
  50 H :    0.119137
  51 H :    0.123610
  52 H :    0.134702
  53 H :    0.136030
  54 H :    0.125686
  55 H :    0.121848
  56 H :    0.129076
  57 H :    0.129603
  58 H :    0.122482
  59 H :    0.124766
  60 C :   -0.254868
  61 C :   -0.247598
  62 C :   -0.243899
  63 C :   -0.236705
  64 C :   -0.234198
  65 H :    0.127018
  66 H :    0.125359
  67 H :    0.134548
  68 H :    0.115020
  69 H :    0.123510
  70 H :    0.125963
  71 H :    0.112086
  72 H :    0.125834
  73 H :    0.121172
  74 H :    0.119701
  75 C :   -0.254095
  76 C :   -0.245524
  77 C :   -0.242411
  78 C :   -0.248161
  79 C :   -0.233357
  80 H :    0.122859
  81 H :    0.116918
  82 H :    0.123274
  83 H :    0.119367
  84 H :    0.111073
  85 H :    0.131666
  86 H :    0.128561
  87 H :    0.120686
  88 H :    0.126887
  89 H :    0.118190

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.765176  s :     2.765176
      pz      :     1.034404  p :     3.021489
      px      :     0.991103
      py      :     0.995982
      dz2     :     0.048427  d :     0.414451
      dxz     :     0.095077
      dyz     :     0.084816
      dx2y2   :     0.097896
      dxy     :     0.088235
      f0      :     0.003936  f :     0.044971
      f+1     :     0.004587
      f-1     :     0.007647
      f+2     :     0.006043
      f-2     :     0.005919
      f+3     :     0.009300
      f-3     :     0.007540
  1 C s       :     2.775010  s :     2.775010
      pz      :     1.016172  p :     3.001446
      px      :     1.000694
      py      :     0.984580
      dz2     :     0.057222  d :     0.406278
      dxz     :     0.080108
      dyz     :     0.078426
      dx2y2   :     0.090068
      dxy     :     0.100454
      f0      :     0.004939  f :     0.044214
      f+1     :     0.004327
      f-1     :     0.003950
      f+2     :     0.006767
      f-2     :     0.006708
      f+3     :     0.007375
      f-3     :     0.010148
  2 C s       :     2.751909  s :     2.751909
      pz      :     1.009989  p :     2.995847
      px      :     0.985941
      py      :     0.999918
      dz2     :     0.072937  d :     0.458634
      dxz     :     0.099556
      dyz     :     0.074784
      dx2y2   :     0.108010
      dxy     :     0.103347
      f0      :     0.004657  f :     0.051282
      f+1     :     0.007331
      f-1     :     0.006090
      f+2     :     0.008289
      f-2     :     0.006060
      f+3     :     0.009320
      f-3     :     0.009534
  3 C s       :     2.756559  s :     2.756559
      pz      :     1.008680  p :     3.006849
      px      :     0.989228
      py      :     1.008941
      dz2     :     0.068587  d :     0.437703
      dxz     :     0.097307
      dyz     :     0.079817
      dx2y2   :     0.084644
      dxy     :     0.107348
      f0      :     0.004337  f :     0.050723
      f+1     :     0.005028
      f-1     :     0.008902
      f+2     :     0.005058
      f-2     :     0.009029
      f+3     :     0.009115
      f-3     :     0.009254
  4 C s       :     2.771710  s :     2.771710
      pz      :     1.005823  p :     2.994158
      px      :     0.995482
      py      :     0.992853
      dz2     :     0.083982  d :     0.432634
      dxz     :     0.076543
      dyz     :     0.062430
      dx2y2   :     0.111907
      dxy     :     0.097772
      f0      :     0.005672  f :     0.047309
      f+1     :     0.006761
      f-1     :     0.002846
      f+2     :     0.006872
      f-2     :     0.007179
      f+3     :     0.010519
      f-3     :     0.007459
  5 H s       :     0.815129  s :     0.815129
      pz      :     0.031205  p :     0.076502
      px      :     0.020580
      py      :     0.024717
  6 H s       :     0.815012  s :     0.815012
      pz      :     0.023226  p :     0.066252
      px      :     0.028917
      py      :     0.014109
  7 H s       :     0.812985  s :     0.812985
      pz      :     0.025544  p :     0.068420
      px      :     0.018486
      py      :     0.024391
  8 H s       :     0.814451  s :     0.814451
      pz      :     0.032958  p :     0.062616
      px      :     0.014732
      py      :     0.014926
  9 H s       :     0.808923  s :     0.808923
      pz      :     0.020720  p :     0.065767
      px      :     0.016419
      py      :     0.028628
 10 H s       :     0.812498  s :     0.812498
      pz      :     0.030282  p :     0.063979
      px      :     0.019215
      py      :     0.014482
 11 H s       :     0.810080  s :     0.810080
      pz      :     0.030873  p :     0.064252
      px      :     0.017965
      py      :     0.015414
 12 H s       :     0.806918  s :     0.806918
      pz      :     0.022956  p :     0.066479
      px      :     0.023245
      py      :     0.020279
 13 H s       :     0.815861  s :     0.815861
      pz      :     0.033369  p :     0.061310
      px      :     0.013844
      py      :     0.014097
 14 H s       :     0.811509  s :     0.811509
      pz      :     0.017622  p :     0.062157
      px      :     0.014262
      py      :     0.030272
 15 C s       :     2.750364  s :     2.750364
      pz      :     0.998162  p :     3.006120
      px      :     1.004189
      py      :     1.003769
      dz2     :     0.098014  d :     0.440719
      dxz     :     0.109777
      dyz     :     0.094420
      dx2y2   :     0.085371
      dxy     :     0.053137
      f0      :     0.007897  f :     0.049744
      f+1     :     0.007922
      f-1     :     0.010254
      f+2     :     0.007273
      f-2     :     0.006126
      f+3     :     0.005527
      f-3     :     0.004745
 16 C s       :     2.773846  s :     2.773846
      pz      :     1.007560  p :     3.003079
      px      :     0.992888
      py      :     1.002631
      dz2     :     0.096147  d :     0.416949
      dxz     :     0.079315
      dyz     :     0.095201
      dx2y2   :     0.088823
      dxy     :     0.057462
      f0      :     0.008223  f :     0.046358
      f+1     :     0.009239
      f-1     :     0.008589
      f+2     :     0.004614
      f-2     :     0.005585
      f+3     :     0.005785
      f-3     :     0.004324
 17 C s       :     2.767701  s :     2.767701
      pz      :     0.993024  p :     3.009742
      px      :     1.006952
      py      :     1.009766
      dz2     :     0.084586  d :     0.415942
      dxz     :     0.107169
      dyz     :     0.074785
      dx2y2   :     0.056958
      dxy     :     0.092444
      f0      :     0.007952  f :     0.045143
      f+1     :     0.006669
      f-1     :     0.006422
      f+2     :     0.005648
      f-2     :     0.006429
      f+3     :     0.005278
      f-3     :     0.006745
 18 C s       :     2.777884  s :     2.777884
      pz      :     0.999455  p :     2.995597
      px      :     0.998803
      py      :     0.997339
      dz2     :     0.119848  d :     0.424619
      dxz     :     0.085702
      dyz     :     0.077777
      dx2y2   :     0.099170
      dxy     :     0.042122
      f0      :     0.007717  f :     0.046527
      f+1     :     0.007845
      f-1     :     0.008647
      f+2     :     0.005780
      f-2     :     0.008900
      f+3     :     0.002216
      f-3     :     0.005422
 19 C s       :     2.767373  s :     2.767373
      pz      :     0.992184  p :     2.997356
      px      :     1.003321
      py      :     1.001852
      dz2     :     0.061355  d :     0.423319
      dxz     :     0.100716
      dyz     :     0.108004
      dx2y2   :     0.066648
      dxy     :     0.086596
      f0      :     0.008507  f :     0.047581
      f+1     :     0.006154
      f-1     :     0.007104
      f+2     :     0.005709
      f-2     :     0.007571
      f+3     :     0.005887
      f-3     :     0.006650
 20 H s       :     0.816116  s :     0.816116
      pz      :     0.018931  p :     0.074812
      px      :     0.019769
      py      :     0.036112
 21 H s       :     0.809293  s :     0.809293
      pz      :     0.019994  p :     0.067409
      px      :     0.030368
      py      :     0.017047
 22 H s       :     0.811928  s :     0.811928
      pz      :     0.012841  p :     0.057553
      px      :     0.033195
      py      :     0.011517
 23 H s       :     0.816986  s :     0.816986
      pz      :     0.019497  p :     0.071624
      px      :     0.019624
      py      :     0.032502
 24 H s       :     0.811590  s :     0.811590
      pz      :     0.019711  p :     0.076422
      px      :     0.029491
      py      :     0.027220
 25 H s       :     0.817378  s :     0.817378
      pz      :     0.028662  p :     0.065195
      px      :     0.020685
      py      :     0.015848
 26 H s       :     0.812683  s :     0.812683
      pz      :     0.012399  p :     0.061543
      px      :     0.012934
      py      :     0.036209
 27 H s       :     0.809438  s :     0.809438
      pz      :     0.013605  p :     0.060362
      px      :     0.031662
      py      :     0.015096
 28 H s       :     0.814409  s :     0.814409
      pz      :     0.023720  p :     0.070413
      px      :     0.020661
      py      :     0.026031
 29 H s       :     0.813670  s :     0.813670
      pz      :     0.018099  p :     0.060751
      px      :     0.024573
      py      :     0.018078
 30 C s       :     2.786555  s :     2.786555
      pz      :     1.003068  p :     2.999885
      px      :     1.004096
      py      :     0.992720
      dz2     :     0.082291  d :     0.399761
      dxz     :     0.071006
      dyz     :     0.090551
      dx2y2   :     0.069804
      dxy     :     0.086109
      f0      :     0.004407  f :     0.042947
      f+1     :     0.005783
      f-1     :     0.008542
      f+2     :     0.006384
      f-2     :     0.006335
      f+3     :     0.003398
      f-3     :     0.008099
 31 C s       :     2.777760  s :     2.777760
      pz      :     1.002462  p :     3.002316
      px      :     1.005993
      py      :     0.993861
      dz2     :     0.093739  d :     0.423518
      dxz     :     0.073859
      dyz     :     0.101309
      dx2y2   :     0.114019
      dxy     :     0.040592
      f0      :     0.009058  f :     0.045506
      f+1     :     0.006273
      f-1     :     0.005751
      f+2     :     0.006202
      f-2     :     0.008189
      f+3     :     0.005445
      f-3     :     0.004586
 32 C s       :     2.771427  s :     2.771427
      pz      :     0.998915  p :     2.999070
      px      :     1.008566
      py      :     0.991590
      dz2     :     0.092862  d :     0.431458
      dxz     :     0.091352
      dyz     :     0.070410
      dx2y2   :     0.071284
      dxy     :     0.105550
      f0      :     0.006322  f :     0.047187
      f+1     :     0.007432
      f-1     :     0.007158
      f+2     :     0.008467
      f-2     :     0.005115
      f+3     :     0.005894
      f-3     :     0.006799
 33 C s       :     2.759689  s :     2.759689
      pz      :     0.998541  p :     3.001785
      px      :     1.012304
      py      :     0.990940
      dz2     :     0.087538  d :     0.431312
      dxz     :     0.065260
      dyz     :     0.120302
      dx2y2   :     0.092515
      dxy     :     0.065697
      f0      :     0.008907  f :     0.048809
      f+1     :     0.007051
      f-1     :     0.006881
      f+2     :     0.004811
      f-2     :     0.008096
      f+3     :     0.006537
      f-3     :     0.006526
 34 C s       :     2.758123  s :     2.758123
      pz      :     0.997324  p :     3.013984
      px      :     1.012374
      py      :     1.004286
      dz2     :     0.095306  d :     0.418675
      dxz     :     0.102816
      dyz     :     0.083165
      dx2y2   :     0.062499
      dxy     :     0.074889
      f0      :     0.008340  f :     0.046702
      f+1     :     0.006089
      f-1     :     0.009231
      f+2     :     0.007413
      f-2     :     0.005815
      f+3     :     0.006348
      f-3     :     0.003466
 35 H s       :     0.822672  s :     0.822672
      pz      :     0.033379  p :     0.070045
      px      :     0.018490
      py      :     0.018176
 36 H s       :     0.814121  s :     0.814121
      pz      :     0.012871  p :     0.059775
      px      :     0.029370
      py      :     0.017534
 37 H s       :     0.814250  s :     0.814250
      pz      :     0.013891  p :     0.063671
      px      :     0.035258
      py      :     0.014522
 38 H s       :     0.817888  s :     0.817888
      pz      :     0.017670  p :     0.064058
      px      :     0.014037
      py      :     0.032351
 39 H s       :     0.811427  s :     0.811427
      pz      :     0.026772  p :     0.062649
      px      :     0.022512
      py      :     0.013365
 40 H s       :     0.813582  s :     0.813582
      pz      :     0.014026  p :     0.062909
      px      :     0.021472
      py      :     0.027411
 41 H s       :     0.809479  s :     0.809479
      pz      :     0.023012  p :     0.060932
      px      :     0.016561
      py      :     0.021358
 42 H s       :     0.805331  s :     0.805331
      pz      :     0.016038  p :     0.070061
      px      :     0.036888
      py      :     0.017135
 43 H s       :     0.814138  s :     0.814138
      pz      :     0.018302  p :     0.078968
      px      :     0.026396
      py      :     0.034270
 44 H s       :     0.813075  s :     0.813075
      pz      :     0.021435  p :     0.064928
      px      :     0.027516
      py      :     0.015978
 45 C s       :     2.749909  s :     2.749909
      pz      :     0.974882  p :     2.995006
      px      :     1.007435
      py      :     1.012688
      dz2     :     0.072627  d :     0.449945
      dxz     :     0.115239
      dyz     :     0.091073
      dx2y2   :     0.084416
      dxy     :     0.086590
      f0      :     0.009011  f :     0.051129
      f+1     :     0.006580
      f-1     :     0.006095
      f+2     :     0.007634
      f-2     :     0.007732
      f+3     :     0.006517
      f-3     :     0.007560
 46 C s       :     2.754903  s :     2.754903
      pz      :     0.995992  p :     2.987682
      px      :     0.991597
      py      :     1.000093
      dz2     :     0.093652  d :     0.461349
      dxz     :     0.097073
      dyz     :     0.107686
      dx2y2   :     0.092343
      dxy     :     0.070594
      f0      :     0.011080  f :     0.054497
      f+1     :     0.008495
      f-1     :     0.008724
      f+2     :     0.005463
      f-2     :     0.007027
      f+3     :     0.006108
      f-3     :     0.007600
 47 C s       :     2.760967  s :     2.760967
      pz      :     1.004532  p :     2.996060
      px      :     0.999763
      py      :     0.991766
      dz2     :     0.103622  d :     0.450738
      dxz     :     0.109823
      dyz     :     0.092697
      dx2y2   :     0.095442
      dxy     :     0.049154
      f0      :     0.007551  f :     0.049653
      f+1     :     0.009923
      f-1     :     0.009687
      f+2     :     0.006750
      f-2     :     0.006407
      f+3     :     0.003886
      f-3     :     0.005448
 48 C s       :     2.770979  s :     2.770979
      pz      :     0.989702  p :     2.989376
      px      :     0.997548
      py      :     1.002125
      dz2     :     0.083401  d :     0.445975
      dxz     :     0.090256
      dyz     :     0.101043
      dx2y2   :     0.068577
      dxy     :     0.102698
      f0      :     0.006668  f :     0.050258
      f+1     :     0.007421
      f-1     :     0.008581
      f+2     :     0.007020
      f-2     :     0.007141
      f+3     :     0.007077
      f-3     :     0.006350
 49 C s       :     2.763675  s :     2.763675
      pz      :     0.993971  p :     2.996607
      px      :     0.999539
      py      :     1.003097
      dz2     :     0.109307  d :     0.432687
      dxz     :     0.082554
      dyz     :     0.090300
      dx2y2   :     0.110928
      dxy     :     0.039599
      f0      :     0.009062  f :     0.049001
      f+1     :     0.007779
      f-1     :     0.007525
      f+2     :     0.006819
      f-2     :     0.008901
      f+3     :     0.003964
      f-3     :     0.004950
 50 H s       :     0.813214  s :     0.813214
      pz      :     0.019212  p :     0.067649
      px      :     0.019842
      py      :     0.028596
 51 H s       :     0.807379  s :     0.807379
      pz      :     0.024777  p :     0.069011
      px      :     0.027243
      py      :     0.016991
 52 H s       :     0.808146  s :     0.808146
      pz      :     0.015841  p :     0.057153
      px      :     0.015579
      py      :     0.025733
 53 H s       :     0.804097  s :     0.804097
      pz      :     0.015404  p :     0.059873
      px      :     0.030738
      py      :     0.013732
 54 H s       :     0.813787  s :     0.813787
      pz      :     0.013745  p :     0.060527
      px      :     0.012882
      py      :     0.033900
 55 H s       :     0.810603  s :     0.810603
      pz      :     0.017665  p :     0.067549
      px      :     0.031869
      py      :     0.018015
 56 H s       :     0.812723  s :     0.812723
      pz      :     0.014105  p :     0.058201
      px      :     0.022685
      py      :     0.021411
 57 H s       :     0.812112  s :     0.812112
      pz      :     0.025546  p :     0.058285
      px      :     0.015391
      py      :     0.017347
 58 H s       :     0.810917  s :     0.810917
      pz      :     0.015318  p :     0.066601
      px      :     0.035284
      py      :     0.015999
 59 H s       :     0.813726  s :     0.813726
      pz      :     0.015005  p :     0.061509
      px      :     0.013229
      py      :     0.033275
 60 C s       :     2.771237  s :     2.771237
      pz      :     0.998062  p :     2.990761
      px      :     1.000311
      py      :     0.992388
      dz2     :     0.083380  d :     0.444513
      dxz     :     0.115157
      dyz     :     0.064006
      dx2y2   :     0.086834
      dxy     :     0.095137
      f0      :     0.006371  f :     0.048356
      f+1     :     0.007533
      f-1     :     0.005760
      f+2     :     0.006302
      f-2     :     0.007357
      f+3     :     0.008706
      f-3     :     0.006326
 61 C s       :     2.765219  s :     2.765219
      pz      :     1.004085  p :     2.999362
      px      :     0.995931
      py      :     0.999346
      dz2     :     0.075440  d :     0.434366
      dxz     :     0.092975
      dyz     :     0.062221
      dx2y2   :     0.105517
      dxy     :     0.098213
      f0      :     0.006894  f :     0.048652
      f+1     :     0.003837
      f-1     :     0.004123
      f+2     :     0.006614
      f-2     :     0.008044
      f+3     :     0.008606
      f-3     :     0.010533
 62 C s       :     2.784291  s :     2.784291
      pz      :     0.998677  p :     2.994223
      px      :     0.998018
      py      :     0.997527
      dz2     :     0.080872  d :     0.420933
      dxz     :     0.086914
      dyz     :     0.072583
      dx2y2   :     0.067980
      dxy     :     0.112583
      f0      :     0.005150  f :     0.044453
      f+1     :     0.006561
      f-1     :     0.005992
      f+2     :     0.005107
      f-2     :     0.006840
      f+3     :     0.005869
      f-3     :     0.008933
 63 C s       :     2.787902  s :     2.787902
      pz      :     1.023766  p :     3.009822
      px      :     0.998392
      py      :     0.987665
      dz2     :     0.080152  d :     0.396402
      dxz     :     0.062408
      dyz     :     0.079655
      dx2y2   :     0.083346
      dxy     :     0.090841
      f0      :     0.004167  f :     0.042578
      f+1     :     0.006480
      f-1     :     0.006245
      f+2     :     0.007492
      f-2     :     0.005314
      f+3     :     0.005675
      f-3     :     0.007206
 64 C s       :     2.781556  s :     2.781556
      pz      :     1.010520  p :     3.001813
      px      :     1.005872
      py      :     0.985421
      dz2     :     0.093193  d :     0.406666
      dxz     :     0.061804
      dyz     :     0.080750
      dx2y2   :     0.092359
      dxy     :     0.078561
      f0      :     0.004969  f :     0.044162
      f+1     :     0.007112
      f-1     :     0.005947
      f+2     :     0.008081
      f-2     :     0.005631
      f+3     :     0.006581
      f-3     :     0.005841
 65 H s       :     0.810426  s :     0.810426
      pz      :     0.027626  p :     0.062555
      px      :     0.021400
      py      :     0.013530
 66 H s       :     0.812844  s :     0.812844
      pz      :     0.015017  p :     0.061798
      px      :     0.018387
      py      :     0.028394
 67 H s       :     0.808259  s :     0.808259
      pz      :     0.020092  p :     0.057193
      px      :     0.025110
      py      :     0.011991
 68 H s       :     0.811831  s :     0.811831
      pz      :     0.038482  p :     0.073149
      px      :     0.017375
      py      :     0.017291
 69 H s       :     0.811558  s :     0.811558
      pz      :     0.014779  p :     0.064932
      px      :     0.025692
      py      :     0.024460
 70 H s       :     0.815288  s :     0.815288
      pz      :     0.027322  p :     0.058749
      px      :     0.016685
      py      :     0.014742
 71 H s       :     0.812626  s :     0.812626
      pz      :     0.032747  p :     0.075289
      px      :     0.022233
      py      :     0.020308
 72 H s       :     0.818858  s :     0.818858
      pz      :     0.010986  p :     0.055308
      px      :     0.029143
      py      :     0.015180
 73 H s       :     0.812308  s :     0.812308
      pz      :     0.031015  p :     0.066520
      px      :     0.019508
      py      :     0.015997
 74 H s       :     0.816535  s :     0.816535
      pz      :     0.013270  p :     0.063764
      px      :     0.034643
      py      :     0.015851
 75 C s       :     2.770091  s :     2.770091
      pz      :     1.025346  p :     3.016177
      px      :     0.994422
      py      :     0.996409
      dz2     :     0.085675  d :     0.423318
      dxz     :     0.052406
      dyz     :     0.088932
      dx2y2   :     0.116624
      dxy     :     0.079681
      f0      :     0.004442  f :     0.044510
      f+1     :     0.004752
      f-1     :     0.006638
      f+2     :     0.006185
      f-2     :     0.006586
      f+3     :     0.008586
      f-3     :     0.007321
 76 C s       :     2.780104  s :     2.780104
      pz      :     1.016330  p :     3.003521
      px      :     0.995557
      py      :     0.991634
      dz2     :     0.093003  d :     0.417267
      dxz     :     0.062208
      dyz     :     0.067173
      dx2y2   :     0.078760
      dxy     :     0.116121
      f0      :     0.005857  f :     0.044632
      f+1     :     0.005923
      f-1     :     0.004580
      f+2     :     0.004986
      f-2     :     0.006812
      f+3     :     0.007052
      f-3     :     0.009423
 77 C s       :     2.761430  s :     2.761430
      pz      :     1.020180  p :     3.013171
      px      :     0.988563
      py      :     1.004427
      dz2     :     0.058988  d :     0.421067
      dxz     :     0.072245
      dyz     :     0.100904
      dx2y2   :     0.096732
      dxy     :     0.092199
      f0      :     0.004316  f :     0.046743
      f+1     :     0.005570
      f-1     :     0.006721
      f+2     :     0.007328
      f-2     :     0.005738
      f+3     :     0.008256
      f-3     :     0.008814
 78 C s       :     2.777526  s :     2.777526
      pz      :     1.004174  p :     2.989853
      px      :     0.989780
      py      :     0.995899
      dz2     :     0.065283  d :     0.434318
      dxz     :     0.083563
      dyz     :     0.068157
      dx2y2   :     0.105419
      dxy     :     0.111896
      f0      :     0.006969  f :     0.046465
      f+1     :     0.003270
      f-1     :     0.003858
      f+2     :     0.006402
      f-2     :     0.006352
      f+3     :     0.011579
      f-3     :     0.008034
 79 C s       :     2.769256  s :     2.769256
      pz      :     1.006229  p :     3.002497
      px      :     0.992258
      py      :     1.004010
      dz2     :     0.085237  d :     0.415378
      dxz     :     0.088753
      dyz     :     0.063242
      dx2y2   :     0.098725
      dxy     :     0.079420
      f0      :     0.005678  f :     0.046226
      f+1     :     0.007072
      f-1     :     0.004347
      f+2     :     0.006814
      f-2     :     0.005872
      f+3     :     0.008516
      f-3     :     0.007927
 80 H s       :     0.810799  s :     0.810799
      pz      :     0.032421  p :     0.066342
      px      :     0.017967
      py      :     0.015954
 81 H s       :     0.812066  s :     0.812066
      pz      :     0.019648  p :     0.071016
      px      :     0.035926
      py      :     0.015442
 82 H s       :     0.816181  s :     0.816181
      pz      :     0.014960  p :     0.060545
      px      :     0.022775
      py      :     0.022811
 83 H s       :     0.813471  s :     0.813471
      pz      :     0.035887  p :     0.067162
      px      :     0.014816
      py      :     0.016459
 84 H s       :     0.811610  s :     0.811610
      pz      :     0.032994  p :     0.077317
      px      :     0.019260
      py      :     0.025064
 85 H s       :     0.807808  s :     0.807808
      pz      :     0.019741  p :     0.060526
      px      :     0.024772
      py      :     0.016013
 86 H s       :     0.814662  s :     0.814662
      pz      :     0.031180  p :     0.056776
      px      :     0.013425
      py      :     0.012171
 87 H s       :     0.814989  s :     0.814989
      pz      :     0.020338  p :     0.064324
      px      :     0.027358
      py      :     0.016628
 88 H s       :     0.810406  s :     0.810406
      pz      :     0.033650  p :     0.062707
      px      :     0.015746
      py      :     0.013311
 89 H s       :     0.809426  s :     0.809426
      pz      :     0.020401  p :     0.072384
      px      :     0.018948
      py      :     0.033035


                      *****************************
                      * 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      6.2251     6.0000    -0.2251     4.0009     3.6756     0.3253
  1 C      6.1760     6.0000    -0.1760     4.0234     3.7010     0.3224
  2 C      6.1248     6.0000    -0.1248     4.0243     3.7089     0.3155
  3 C      6.1415     6.0000    -0.1415     3.9882     3.6687     0.3195
  4 C      6.1815     6.0000    -0.1815     4.0193     3.6934     0.3259
  5 H      0.9105     1.0000     0.0895     0.9797     0.9302     0.0495
  6 H      0.9103     1.0000     0.0897     0.9831     0.9310     0.0521
  7 H      0.9100     1.0000     0.0900     0.9832     0.9324     0.0508
  8 H      0.8992     1.0000     0.1008     0.9846     0.9332     0.0514
  9 H      0.9267     1.0000     0.0733     0.9861     0.9328     0.0533
 10 H      0.9040     1.0000     0.0960     0.9768     0.9258     0.0509
 11 H      0.9161     1.0000     0.0839     0.9902     0.9383     0.0519
 12 H      0.9336     1.0000     0.0664     0.9968     0.9457     0.0511
 13 H      0.9221     1.0000     0.0779     0.9870     0.9324     0.0546
 14 H      0.9129     1.0000     0.0871     0.9821     0.9285     0.0536
 15 C      6.0936     6.0000    -0.0936     3.9860     3.6771     0.3089
 16 C      6.1784     6.0000    -0.1784     3.9695     3.6421     0.3273
 17 C      6.1824     6.0000    -0.1824     3.9856     3.6661     0.3195
 18 C      6.1532     6.0000    -0.1532     4.0005     3.6806     0.3199
 19 C      6.1770     6.0000    -0.1770     4.0341     3.7182     0.3159
 20 H      0.9528     1.0000     0.0472     1.0058     0.9538     0.0520
 21 H      0.9201     1.0000     0.0799     0.9893     0.9383     0.0511
 22 H      0.9077     1.0000     0.0923     0.9842     0.9299     0.0542
 23 H      0.9453     1.0000     0.0547     0.9924     0.9401     0.0524
 24 H      0.9175     1.0000     0.0825     0.9900     0.9403     0.0497
 25 H      0.9126     1.0000     0.0874     0.9871     0.9351     0.0520
 26 H      0.9048     1.0000     0.0952     0.9850     0.9327     0.0523
 27 H      0.9215     1.0000     0.0785     0.9857     0.9317     0.0541
 28 H      0.9152     1.0000     0.0848     0.9888     0.9396     0.0492
 29 H      0.9165     1.0000     0.0835     0.9838     0.9315     0.0523
 30 C      6.2165     6.0000    -0.2165     3.9764     3.6445     0.3320
 31 C      6.1860     6.0000    -0.1860     3.9888     3.6660     0.3227
 32 C      6.1807     6.0000    -0.1807     4.0142     3.6935     0.3207
 33 C      6.1441     6.0000    -0.1441     4.0201     3.7099     0.3102
 34 C      6.1393     6.0000    -0.1393     3.9914     3.6741     0.3174
 35 H      0.9099     1.0000     0.0901     0.9845     0.9343     0.0502
 36 H      0.9102     1.0000     0.0898     0.9717     0.9168     0.0549
 37 H      0.9208     1.0000     0.0792     0.9846     0.9305     0.0541
 38 H      0.9143     1.0000     0.0857     0.9878     0.9355     0.0523
 39 H      0.9196     1.0000     0.0804     0.9863     0.9328     0.0535
 40 H      0.9039     1.0000     0.0961     0.9804     0.9286     0.0519
 41 H      0.9069     1.0000     0.0931     0.9787     0.9270     0.0517
 42 H      0.9177     1.0000     0.0823     0.9932     0.9433     0.0499
 43 H      0.9244     1.0000     0.0756     0.9963     0.9478     0.0485
 44 H      0.9026     1.0000     0.0974     0.9817     0.9310     0.0507
 45 C      6.1744     6.0000    -0.1744     4.0377     3.7257     0.3120
 46 C      6.0796     6.0000    -0.0796     3.9929     3.6821     0.3108
 47 C      6.1943     6.0000    -0.1943     4.0088     3.6859     0.3229
 48 C      6.1846     6.0000    -0.1846     3.9830     3.6605     0.3225
 49 C      6.1626     6.0000    -0.1626     4.0141     3.6971     0.3170
 50 H      0.9051     1.0000     0.0949     0.9824     0.9326     0.0498
 51 H      0.9258     1.0000     0.0742     0.9842     0.9331     0.0511
 52 H      0.9372     1.0000     0.0628     0.9933     0.9387     0.0546
 53 H      0.9186     1.0000     0.0814     0.9908     0.9380     0.0528
 54 H      0.9424     1.0000     0.0576     0.9943     0.9362     0.0582
 55 H      0.9096     1.0000     0.0904     0.9835     0.9331     0.0504
 56 H      0.9232     1.0000     0.0768     0.9832     0.9283     0.0549
 57 H      0.9222     1.0000     0.0778     0.9867     0.9321     0.0545
 58 H      0.9178     1.0000     0.0822     0.9843     0.9332     0.0511
 59 H      0.9073     1.0000     0.0927     0.9854     0.9332     0.0522
 60 C      6.1421     6.0000    -0.1421     4.0102     3.6922     0.3180
 61 C      6.1015     6.0000    -0.1015     3.9866     3.6717     0.3149
 62 C      6.1960     6.0000    -0.1960     4.0231     3.6905     0.3325
 63 C      6.2096     6.0000    -0.2096     4.0103     3.6828     0.3275
 64 C      6.1737     6.0000    -0.1737     4.0380     3.7171     0.3209
 65 H      0.9228     1.0000     0.0772     0.9887     0.9365     0.0521
 66 H      0.9160     1.0000     0.0840     0.9866     0.9345     0.0522
 67 H      0.9373     1.0000     0.0627     0.9962     0.9411     0.0551
 68 H      0.9101     1.0000     0.0899     0.9911     0.9433     0.0478
 69 H      0.9331     1.0000     0.0669     0.9878     0.9336     0.0542
 70 H      0.9215     1.0000     0.0785     0.9861     0.9315     0.0547
 71 H      0.9189     1.0000     0.0811     0.9885     0.9384     0.0502
 72 H      0.8970     1.0000     0.1030     0.9823     0.9276     0.0547
 73 H      0.9221     1.0000     0.0779     0.9869     0.9353     0.0516
 74 H      0.9036     1.0000     0.0964     0.9872     0.9365     0.0507
 75 C      6.2446     6.0000    -0.2446     4.0228     3.6932     0.3296
 76 C      6.1663     6.0000    -0.1663     3.9499     3.6246     0.3253
 77 C      6.1642     6.0000    -0.1642     4.0269     3.7123     0.3146
 78 C      6.1719     6.0000    -0.1719     3.9875     3.6613     0.3262
 79 C      6.1085     6.0000    -0.1085     4.0038     3.6925     0.3113
 80 H      0.9042     1.0000     0.0958     0.9806     0.9274     0.0532
 81 H      0.9156     1.0000     0.0844     0.9821     0.9296     0.0525
 82 H      0.9372     1.0000     0.0628     0.9983     0.9418     0.0565
 83 H      0.9126     1.0000     0.0874     0.9841     0.9321     0.0521
 84 H      0.9061     1.0000     0.0939     0.9866     0.9393     0.0473
 85 H      0.9155     1.0000     0.0845     0.9893     0.9364     0.0530
 86 H      0.9278     1.0000     0.0722     0.9844     0.9277     0.0568
 87 H      0.8990     1.0000     0.1010     0.9781     0.9266     0.0516
 88 H      0.9082     1.0000     0.0918     0.9828     0.9315     0.0512
 89 H      0.9186     1.0000     0.0814     0.9966     0.9471     0.0495

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8874 B(  0-C ,  4-C ) :   0.9093 B(  0-C ,  5-H ) :   0.9631 
B(  0-C ,  6-H ) :   0.9575 B(  1-C ,  2-C ) :   0.9315 B(  1-C ,  7-H ) :   0.9560 
B(  1-C ,  8-H ) :   0.9482 B(  2-C ,  3-C ) :   0.8984 B(  2-C ,  9-H ) :   0.9649 
B(  2-C , 10-H ) :   0.9516 B(  3-C ,  4-C ) :   0.9146 B(  3-C , 11-H ) :   0.9494 
B(  3-C , 12-H ) :   0.9563 B(  4-C , 13-H ) :   0.9499 B(  4-C , 14-H ) :   0.9545 
B( 15-C , 16-C ) :   0.8958 B( 15-C , 19-C ) :   0.9071 B( 15-C , 20-H ) :   0.9710 
B( 15-C , 21-H ) :   0.9577 B( 16-C , 17-C ) :   0.8871 B( 16-C , 22-H ) :   0.9436 
B( 16-C , 23-H ) :   0.9550 B( 17-C , 18-C ) :   0.9008 B( 17-C , 24-H ) :   0.9623 
B( 17-C , 25-H ) :   0.9528 B( 18-C , 19-C ) :   0.9192 B( 18-C , 26-H ) :   0.9461 
B( 18-C , 27-H ) :   0.9531 B( 19-C , 28-H ) :   0.9567 B( 19-C , 29-H ) :   0.9519 
B( 30-C , 31-C ) :   0.8905 B( 30-C , 34-C ) :   0.8840 B( 30-C , 35-H ) :   0.9497 
B( 30-C , 36-H ) :   0.9537 B( 31-C , 32-C ) :   0.9125 B( 31-C , 37-H ) :   0.9558 
B( 31-C , 38-H ) :   0.9489 B( 32-C , 33-C ) :   0.9182 B( 32-C , 39-H ) :   0.9521 
B( 32-C , 40-H ) :   0.9470 B( 33-C , 34-C ) :   0.9153 B( 33-C , 41-H ) :   0.9464 
B( 33-C , 42-H ) :   0.9555 B( 34-C , 43-H ) :   0.9704 B( 34-C , 44-H ) :   0.9431 
B( 45-C , 46-C ) :   0.9236 B( 45-C , 49-C ) :   0.9130 B( 45-C , 50-H ) :   0.9516 
B( 45-C , 51-H ) :   0.9625 B( 46-C , 47-C ) :   0.9111 B( 46-C , 52-H ) :   0.9525 
B( 46-C , 53-H ) :   0.9437 B( 47-C , 48-C ) :   0.9063 B( 47-C , 54-H ) :   0.9557 
B( 47-C , 55-H ) :   0.9510 B( 48-C , 49-C ) :   0.9028 B( 48-C , 56-H ) :   0.9466 
B( 48-C , 57-H ) :   0.9450 B( 49-C , 58-H ) :   0.9622 B( 49-C , 59-H ) :   0.9468 
B( 60-C , 61-C ) :   0.9163 B( 60-C , 64-C ) :   0.9201 B( 60-C , 65-H ) :   0.9483 
B( 60-C , 66-H ) :   0.9495 B( 61-C , 62-C ) :   0.9129 B( 61-C , 67-H ) :   0.9419 
B( 61-C , 68-H ) :   0.9454 B( 62-C , 63-C ) :   0.9055 B( 62-C , 69-H ) :   0.9491 
B( 62-C , 70-H ) :   0.9447 B( 63-C , 64-C ) :   0.9110 B( 63-C , 71-H ) :   0.9619 
B( 63-C , 72-H ) :   0.9359 B( 64-C , 73-H ) :   0.9547 B( 64-C , 74-H ) :   0.9453 
B( 75-C , 76-C ) :   0.8832 B( 75-C , 79-C ) :   0.9204 B( 75-C , 80-H ) :   0.9529 
B( 75-C , 81-H ) :   0.9553 B( 76-C , 77-C ) :   0.9090 B( 76-C , 82-H ) :   0.9525 
B( 76-C , 83-H ) :   0.9541 B( 77-C , 78-C ) :   0.9003 B( 77-C , 84-H ) :   0.9602 
B( 77-C , 85-H ) :   0.9496 B( 78-C , 79-C ) :   0.9107 B( 78-C , 86-H ) :   0.9536 
B( 78-C , 87-H ) :   0.9469 B( 79-C , 88-H ) :   0.9489 B( 79-C , 89-H ) :   0.9563 



                *******************************************
                * 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 :   -0.274654
   1 C :   -0.222474
   2 C :   -0.186191
   3 C :   -0.209754
   4 C :   -0.228606
   5 H :    0.118144
   6 H :    0.116213
   7 H :    0.114538
   8 H :    0.123540
   9 H :    0.103192
  10 H :    0.118752
  11 H :    0.115136
  12 H :    0.096295
  13 H :    0.105501
  14 H :    0.113127
  15 C :   -0.160119
  16 C :   -0.225576
  17 C :   -0.234281
  18 C :   -0.201274
  19 C :   -0.224890
  20 H :    0.078812
  21 H :    0.107196
  22 H :    0.117005
  23 H :    0.079984
  24 H :    0.109693
  25 H :    0.114036
  26 H :    0.118579
  27 H :    0.102922
  28 H :    0.109447
  29 H :    0.108039
  30 C :   -0.263587
  31 C :   -0.231098
  32 C :   -0.229959
  33 C :   -0.192263
  34 C :   -0.203734
  35 H :    0.113002
  36 H :    0.122911
  37 H :    0.105751
  38 H :    0.110725
  39 H :    0.107047
  40 H :    0.119675
  41 H :    0.114537
  42 H :    0.106669
  43 H :    0.107591
  44 H :    0.118486
  45 C :   -0.229411
  46 C :   -0.139127
  47 C :   -0.248345
  48 C :   -0.229294
  49 C :   -0.213592
  50 H :    0.118469
  51 H :    0.103510
  52 H :    0.089506
  53 H :    0.106856
  54 H :    0.088298
  55 H :    0.116331
  56 H :    0.104355
  57 H :    0.103249
  58 H :    0.109090
  59 H :    0.116206
  60 C :   -0.188369
  61 C :   -0.163979
  62 C :   -0.245887
  63 C :   -0.249310
  64 C :   -0.220375
  65 H :    0.099322
  66 H :    0.107886
  67 H :    0.090591
  68 H :    0.114342
  69 H :    0.098904
  70 H :    0.102499
  71 H :    0.108322
  72 H :    0.122978
  73 H :    0.102433
  74 H :    0.117099
  75 C :   -0.282450
  76 C :   -0.223781
  77 C :   -0.215724
  78 C :   -0.224920
  79 C :   -0.166204
  80 H :    0.120141
  81 H :    0.111644
  82 H :    0.094186
  83 H :    0.113353
  84 H :    0.118423
  85 H :    0.111179
  86 H :    0.100983
  87 H :    0.123340
  88 H :    0.113222
  89 H :    0.105967
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.265102
   1 C :   -0.246345
   2 C :   -0.277251
   3 C :   -0.271545
   4 C :   -0.266024
   5 H :    0.116687
   6 H :    0.128476
   7 H :    0.127386
   8 H :    0.133123
   9 H :    0.135646
  10 H :    0.133572
  11 H :    0.134806
  12 H :    0.136310
  13 H :    0.133519
  14 H :    0.136817
  15 C :   -0.265973
  16 C :   -0.259771
  17 C :   -0.257848
  18 C :   -0.264155
  19 C :   -0.254757
  20 H :    0.117181
  21 H :    0.133265
  22 H :    0.141867
  23 H :    0.119467
  24 H :    0.120416
  25 H :    0.126953
  26 H :    0.136339
  27 H :    0.141094
  28 H :    0.123925
  29 H :    0.136250
  30 C :   -0.248388
  31 C :   -0.268708
  32 C :   -0.269010
  33 C :   -0.261226
  34 C :   -0.256616
  35 H :    0.115821
  36 H :    0.136966
  37 H :    0.131832
  38 H :    0.128411
  39 H :    0.136814
  40 H :    0.133277
  41 H :    0.139536
  42 H :    0.133820
  43 H :    0.114393
  44 H :    0.132160
  45 C :   -0.265395
  46 C :   -0.278655
  47 C :   -0.278022
  48 C :   -0.276558
  49 C :   -0.261572
  50 H :    0.128339
  51 H :    0.133218
  52 H :    0.144700
  53 H :    0.147071
  54 H :    0.135908
  55 H :    0.131004
  56 H :    0.139982
  57 H :    0.140303
  58 H :    0.132067
  59 H :    0.135265
  60 C :   -0.274086
  61 C :   -0.267149
  62 C :   -0.264049
  63 C :   -0.256647
  64 C :   -0.253721
  65 H :    0.136890
  66 H :    0.135826
  67 H :    0.145221
  68 H :    0.123402
  69 H :    0.132860
  70 H :    0.137006
  71 H :    0.120409
  72 H :    0.137365
  73 H :    0.130479
  74 H :    0.129363
  75 C :   -0.273127
  76 C :   -0.265734
  77 C :   -0.261984
  78 C :   -0.268014
  79 C :   -0.252412
  80 H :    0.133010
  81 H :    0.126689
  82 H :    0.133503
  83 H :    0.128739
  84 H :    0.118227
  85 H :    0.142616
  86 H :    0.141410
  87 H :    0.129907
  88 H :    0.136109
  89 H :    0.126825

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.771140  s :     2.771140
      pz      :     1.046992  p :     3.044522
      px      :     0.998442
      py      :     0.999088
      dz2     :     0.047969  d :     0.404761
      dxz     :     0.090935
      dyz     :     0.082813
      dx2y2   :     0.096153
      dxy     :     0.086892
      f0      :     0.003910  f :     0.044679
      f+1     :     0.004582
      f-1     :     0.007562
      f+2     :     0.005914
      f-2     :     0.005844
      f+3     :     0.009357
      f-3     :     0.007510
  1 C s       :     2.781083  s :     2.781083
      pz      :     1.030100  p :     3.025134
      px      :     1.002637
      py      :     0.992397
      dz2     :     0.053582  d :     0.396159
      dxz     :     0.080018
      dyz     :     0.075571
      dx2y2   :     0.087585
      dxy     :     0.099402
      f0      :     0.004854  f :     0.043969
      f+1     :     0.004255
      f-1     :     0.003893
      f+2     :     0.006814
      f-2     :     0.006583
      f+3     :     0.007252
      f-3     :     0.010318
  2 C s       :     2.757352  s :     2.757352
      pz      :     1.022307  p :     3.019674
      px      :     0.990981
      py      :     1.006386
      dz2     :     0.071368  d :     0.449283
      dxz     :     0.098241
      dyz     :     0.071384
      dx2y2   :     0.104940
      dxy     :     0.103349
      f0      :     0.004618  f :     0.050942
      f+1     :     0.007125
      f-1     :     0.006167
      f+2     :     0.008214
      f-2     :     0.006007
      f+3     :     0.009212
      f-3     :     0.009599
  3 C s       :     2.762675  s :     2.762675
      pz      :     1.020499  p :     3.030489
      px      :     0.995235
      py      :     1.014755
      dz2     :     0.067394  d :     0.427919
      dxz     :     0.094626
      dyz     :     0.076852
      dx2y2   :     0.084433
      dxy     :     0.104614
      f0      :     0.004302  f :     0.050463
      f+1     :     0.004904
      f-1     :     0.008907
      f+2     :     0.005026
      f-2     :     0.008926
      f+3     :     0.009210
      f-3     :     0.009189
  4 C s       :     2.777777  s :     2.777777
      pz      :     1.019924  p :     3.018272
      px      :     0.995974
      py      :     1.002375
      dz2     :     0.080233  d :     0.422972
      dxz     :     0.076519
      dyz     :     0.060054
      dx2y2   :     0.110514
      dxy     :     0.095651
      f0      :     0.005507  f :     0.047003
      f+1     :     0.006727
      f-1     :     0.002838
      f+2     :     0.006781
      f-2     :     0.007226
      f+3     :     0.010606
      f-3     :     0.007318
  5 H s       :     0.805306  s :     0.805306
      pz      :     0.031610  p :     0.078007
      px      :     0.021194
      py      :     0.025203
  6 H s       :     0.803927  s :     0.803927
      pz      :     0.023684  p :     0.067597
      px      :     0.029146
      py      :     0.014767
  7 H s       :     0.802997  s :     0.802997
      pz      :     0.025878  p :     0.069617
      px      :     0.018989
      py      :     0.024750
  8 H s       :     0.803075  s :     0.803075
      pz      :     0.033030  p :     0.063803
      px      :     0.015282
      py      :     0.015491
  9 H s       :     0.797020  s :     0.797020
      pz      :     0.021243  p :     0.067334
      px      :     0.017080
      py      :     0.029011
 10 H s       :     0.801079  s :     0.801079
      pz      :     0.030590  p :     0.065349
      px      :     0.019678
      py      :     0.015081
 11 H s       :     0.799607  s :     0.799607
      pz      :     0.031049  p :     0.065587
      px      :     0.018497
      py      :     0.016041
 12 H s       :     0.795777  s :     0.795777
      pz      :     0.023314  p :     0.067913
      px      :     0.023743
      py      :     0.020856
 13 H s       :     0.803844  s :     0.803844
      pz      :     0.033500  p :     0.062637
      px      :     0.014425
      py      :     0.014712
 14 H s       :     0.799734  s :     0.799734
      pz      :     0.018142  p :     0.063449
      px      :     0.014834
      py      :     0.030473
 15 C s       :     2.755778  s :     2.755778
      pz      :     1.000341  p :     3.029632
      px      :     1.015980
      py      :     1.013312
      dz2     :     0.094951  d :     0.431128
      dxz     :     0.108334
      dyz     :     0.094432
      dx2y2   :     0.083185
      dxy     :     0.050227
      f0      :     0.007717  f :     0.049434
      f+1     :     0.008059
      f-1     :     0.010310
      f+2     :     0.007131
      f-2     :     0.006065
      f+3     :     0.005458
      f-3     :     0.004694
 16 C s       :     2.780097  s :     2.780097
      pz      :     1.012157  p :     3.026270
      px      :     1.004448
      py      :     1.009665
      dz2     :     0.091910  d :     0.407283
      dxz     :     0.079516
      dyz     :     0.094954
      dx2y2   :     0.086247
      dxy     :     0.054656
      f0      :     0.008048  f :     0.046120
      f+1     :     0.009336
      f-1     :     0.008730
      f+2     :     0.004524
      f-2     :     0.005534
      f+3     :     0.005616
      f-3     :     0.004332
 17 C s       :     2.773609  s :     2.773609
      pz      :     0.999108  p :     3.033271
      px      :     1.015612
      py      :     1.018551
      dz2     :     0.082775  d :     0.406119
      dxz     :     0.102882
      dyz     :     0.074550
      dx2y2   :     0.058177
      dxy     :     0.087735
      f0      :     0.007961  f :     0.044849
      f+1     :     0.006522
      f-1     :     0.006427
      f+2     :     0.005684
      f-2     :     0.006338
      f+3     :     0.005178
      f-3     :     0.006740
 18 C s       :     2.783538  s :     2.783538
      pz      :     1.000116  p :     3.019762
      px      :     1.011098
      py      :     1.008547
      dz2     :     0.116783  d :     0.414572
      dxz     :     0.084249
      dyz     :     0.078027
      dx2y2   :     0.094810
      dxy     :     0.040702
      f0      :     0.007819  f :     0.046283
      f+1     :     0.007691
      f-1     :     0.008541
      f+2     :     0.005898
      f-2     :     0.008939
      f+3     :     0.002169
      f-3     :     0.005226
 19 C s       :     2.772893  s :     2.772893
      pz      :     1.000038  p :     3.021114
      px      :     1.012278
      py      :     1.008798
      dz2     :     0.061464  d :     0.413398
      dxz     :     0.097563
      dyz     :     0.104056
      dx2y2   :     0.067942
      dxy     :     0.082374
      f0      :     0.008510  f :     0.047352
      f+1     :     0.006175
      f-1     :     0.007083
      f+2     :     0.005771
      f-2     :     0.007327
      f+3     :     0.005869
      f-3     :     0.006617
 20 H s       :     0.806402  s :     0.806402
      pz      :     0.019618  p :     0.076417
      px      :     0.020474
      py      :     0.036325
 21 H s       :     0.797865  s :     0.797865
      pz      :     0.020504  p :     0.068870
      px      :     0.030708
      py      :     0.017658
 22 H s       :     0.799390  s :     0.799390
      pz      :     0.013424  p :     0.058743
      px      :     0.033201
      py      :     0.012118
 23 H s       :     0.807554  s :     0.807554
      pz      :     0.020096  p :     0.072979
      px      :     0.020160
      py      :     0.032723
 24 H s       :     0.801810  s :     0.801810
      pz      :     0.020369  p :     0.077774
      px      :     0.029737
      py      :     0.027668
 25 H s       :     0.806534  s :     0.806534
      pz      :     0.028875  p :     0.066513
      px      :     0.021171
      py      :     0.016467
 26 H s       :     0.800977  s :     0.800977
      pz      :     0.012983  p :     0.062684
      px      :     0.013546
      py      :     0.036154
 27 H s       :     0.797325  s :     0.797325
      pz      :     0.014145  p :     0.061581
      px      :     0.031827
      py      :     0.015609
 28 H s       :     0.804341  s :     0.804341
      pz      :     0.024208  p :     0.071734
      px      :     0.021169
      py      :     0.026357
 29 H s       :     0.801738  s :     0.801738
      pz      :     0.018636  p :     0.062012
      px      :     0.024894
      py      :     0.018483
 30 C s       :     2.792962  s :     2.792962
      pz      :     1.010100  p :     3.023061
      px      :     1.015130
      py      :     0.997831
      dz2     :     0.081177  d :     0.389696
      dxz     :     0.068934
      dyz     :     0.087244
      dx2y2   :     0.069592
      dxy     :     0.082749
      f0      :     0.004348  f :     0.042669
      f+1     :     0.005701
      f-1     :     0.008589
      f+2     :     0.006383
      f-2     :     0.006249
      f+3     :     0.003449
      f-3     :     0.007951
 31 C s       :     2.783573  s :     2.783573
      pz      :     1.006560  p :     3.026408
      px      :     1.017200
      py      :     1.002647
      dz2     :     0.093301  d :     0.413516
      dxz     :     0.072102
      dyz     :     0.098340
      dx2y2   :     0.109085
      dxy     :     0.040687
      f0      :     0.009044  f :     0.045211
      f+1     :     0.006169
      f-1     :     0.005827
      f+2     :     0.006070
      f-2     :     0.008225
      f+3     :     0.005318
      f-3     :     0.004558
 32 C s       :     2.777059  s :     2.777059
      pz      :     1.007526  p :     3.023399
      px      :     1.019364
      py      :     0.996510
      dz2     :     0.090478  d :     0.421612
      dxz     :     0.086536
      dyz     :     0.071692
      dx2y2   :     0.070497
      dxy     :     0.102409
      f0      :     0.006442  f :     0.046940
      f+1     :     0.007194
      f-1     :     0.007123
      f+2     :     0.008403
      f-2     :     0.005204
      f+3     :     0.005752
      f-3     :     0.006822
 33 C s       :     2.765089  s :     2.765089
      pz      :     1.005571  p :     3.026044
      px      :     1.024340
      py      :     0.996133
      dz2     :     0.084945  d :     0.421518
      dxz     :     0.064962
      dyz     :     0.117830
      dx2y2   :     0.089145
      dxy     :     0.064636
      f0      :     0.008961  f :     0.048576
      f+1     :     0.007046
      f-1     :     0.006717
      f+2     :     0.004838
      f-2     :     0.008057
      f+3     :     0.006352
      f-3     :     0.006604
 34 C s       :     2.763783  s :     2.763783
      pz      :     1.000857  p :     3.037612
      px      :     1.024278
      py      :     1.012477
      dz2     :     0.093963  d :     0.408796
      dxz     :     0.100371
      dyz     :     0.081435
      dx2y2   :     0.061496
      dxy     :     0.071531
      f0      :     0.008304  f :     0.046425
      f+1     :     0.006146
      f-1     :     0.009160
      f+2     :     0.007374
      f-2     :     0.005757
      f+3     :     0.006187
      f-3     :     0.003496
 35 H s       :     0.812878  s :     0.812878
      pz      :     0.033489  p :     0.071301
      px      :     0.019100
      py      :     0.018712
 36 H s       :     0.802054  s :     0.802054
      pz      :     0.013489  p :     0.060980
      px      :     0.029481
      py      :     0.018010
 37 H s       :     0.803276  s :     0.803276
      pz      :     0.014564  p :     0.064892
      px      :     0.035231
      py      :     0.015097
 38 H s       :     0.806224  s :     0.806224
      pz      :     0.018206  p :     0.065366
      px      :     0.014647
      py      :     0.032513
 39 H s       :     0.799191  s :     0.799191
      pz      :     0.027139  p :     0.063995
      px      :     0.022872
      py      :     0.013984
 40 H s       :     0.802725  s :     0.802725
      pz      :     0.014574  p :     0.063998
      px      :     0.021950
      py      :     0.027474
 41 H s       :     0.798344  s :     0.798344
      pz      :     0.023333  p :     0.062120
      px      :     0.017080
      py      :     0.021707
 42 H s       :     0.794797  s :     0.794797
      pz      :     0.016763  p :     0.071383
      px      :     0.036921
      py      :     0.017699
 43 H s       :     0.805152  s :     0.805152
      pz      :     0.019071  p :     0.080455
      px      :     0.026914
      py      :     0.034470
 44 H s       :     0.801631  s :     0.801631
      pz      :     0.021776  p :     0.066208
      px      :     0.027931
      py      :     0.016502
 45 C s       :     2.755234  s :     2.755234
      pz      :     0.982476  p :     3.018356
      px      :     1.016391
      py      :     1.019489
      dz2     :     0.071433  d :     0.440950
      dxz     :     0.111256
      dyz     :     0.090630
      dx2y2   :     0.084747
      dxy     :     0.082885
      f0      :     0.009059  f :     0.050855
      f+1     :     0.006477
      f-1     :     0.006071
      f+2     :     0.007575
      f-2     :     0.007656
      f+3     :     0.006375
      f-3     :     0.007641
 46 C s       :     2.760488  s :     2.760488
      pz      :     1.000765  p :     3.012059
      px      :     1.003030
      py      :     1.008264
      dz2     :     0.090239  d :     0.451790
      dxz     :     0.096081
      dyz     :     0.107619
      dx2y2   :     0.090700
      dxy     :     0.067153
      f0      :     0.010974  f :     0.054319
      f+1     :     0.008560
      f-1     :     0.008852
      f+2     :     0.005330
      f-2     :     0.006988
      f+3     :     0.005940
      f-3     :     0.007675
 47 C s       :     2.767083  s :     2.767083
      pz      :     1.006631  p :     3.019945
      px      :     1.008997
      py      :     1.004317
      dz2     :     0.100246  d :     0.441619
      dxz     :     0.109349
      dyz     :     0.092911
      dx2y2   :     0.091840
      dxy     :     0.047272
      f0      :     0.007337  f :     0.049374
      f+1     :     0.010087
      f-1     :     0.009739
      f+2     :     0.006669
      f-2     :     0.006348
      f+3     :     0.003910
      f-3     :     0.005284
 48 C s       :     2.776913  s :     2.776913
      pz      :     0.997180  p :     3.013455
      px      :     1.005713
      py      :     1.010562
      dz2     :     0.082753  d :     0.436177
      dxz     :     0.087943
      dyz     :     0.097318
      dx2y2   :     0.069991
      dxy     :     0.098172
      f0      :     0.006621  f :     0.050012
      f+1     :     0.007461
      f-1     :     0.008489
      f+2     :     0.007150
      f-2     :     0.006937
      f+3     :     0.007050
      f-3     :     0.006305
 49 C s       :     2.769229  s :     2.769229
      pz      :     0.995990  p :     3.020482
      px      :     1.010277
      py      :     1.014215
      dz2     :     0.108036  d :     0.423085
      dxz     :     0.081066
      dyz     :     0.088459
      dx2y2   :     0.106575
      dxy     :     0.038950
      f0      :     0.009099  f :     0.048777
      f+1     :     0.007653
      f-1     :     0.007534
      f+2     :     0.006837
      f-2     :     0.008939
      f+3     :     0.003866
      f-3     :     0.004848
 50 H s       :     0.802627  s :     0.802627
      pz      :     0.019720  p :     0.069034
      px      :     0.020416
      py      :     0.028898
 51 H s       :     0.796218  s :     0.796218
      pz      :     0.025275  p :     0.070563
      px      :     0.027623
      py      :     0.017666
 52 H s       :     0.796988  s :     0.796988
      pz      :     0.016324  p :     0.058312
      px      :     0.016025
      py      :     0.025963
 53 H s       :     0.791746  s :     0.791746
      pz      :     0.016018  p :     0.061183
      px      :     0.030881
      py      :     0.014285
 54 H s       :     0.802098  s :     0.802098
      pz      :     0.014361  p :     0.061993
      px      :     0.013515
      py      :     0.034117
 55 H s       :     0.800052  s :     0.800052
      pz      :     0.018234  p :     0.068944
      px      :     0.032071
      py      :     0.018639
 56 H s       :     0.800585  s :     0.800585
      pz      :     0.014686  p :     0.059433
      px      :     0.023017
      py      :     0.021730
 57 H s       :     0.800189  s :     0.800189
      pz      :     0.025846  p :     0.059508
      px      :     0.015863
      py      :     0.017799
 58 H s       :     0.799967  s :     0.799967
      pz      :     0.015987  p :     0.067966
      px      :     0.035343
      py      :     0.016636
 59 H s       :     0.801963  s :     0.801963
      pz      :     0.015547  p :     0.062772
      px      :     0.013826
      py      :     0.033398
 60 C s       :     2.776991  s :     2.776991
      pz      :     1.006913  p :     3.014188
      px      :     1.006239
      py      :     1.001036
      dz2     :     0.082393  d :     0.434828
      dxz     :     0.110404
      dyz     :     0.063653
      dx2y2   :     0.086973
      dxy     :     0.091405
      f0      :     0.006345  f :     0.048079
      f+1     :     0.007362
      f-1     :     0.005823
      f+2     :     0.006304
      f-2     :     0.007293
      f+3     :     0.008635
      f-3     :     0.006315
 61 C s       :     2.771284  s :     2.771284
      pz      :     1.015440  p :     3.023113
      px      :     1.005132
      py      :     1.002541
      dz2     :     0.071034  d :     0.424334
      dxz     :     0.089130
      dyz     :     0.064142
      dx2y2   :     0.105223
      dxy     :     0.094805
      f0      :     0.006681  f :     0.048419
      f+1     :     0.003750
      f-1     :     0.004166
      f+2     :     0.006543
      f-2     :     0.008074
      f+3     :     0.008565
      f-3     :     0.010640
 62 C s       :     2.790720  s :     2.790720
      pz      :     1.010229  p :     3.018240
      px      :     1.004872
      py      :     1.003139
      dz2     :     0.079556  d :     0.410943
      dxz     :     0.082254
      dyz     :     0.072554
      dx2y2   :     0.068522
      dxy     :     0.108057
      f0      :     0.005134  f :     0.044147
      f+1     :     0.006427
      f-1     :     0.005978
      f+2     :     0.005133
      f-2     :     0.006759
      f+3     :     0.005788
      f-3     :     0.008927
 63 C s       :     2.794061  s :     2.794061
      pz      :     1.033313  p :     3.034080
      px      :     1.008584
      py      :     0.992183
      dz2     :     0.078213  d :     0.386164
      dxz     :     0.058592
      dyz     :     0.079546
      dx2y2   :     0.080411
      dxy     :     0.089403
      f0      :     0.004188  f :     0.042341
      f+1     :     0.006362
      f-1     :     0.006171
      f+2     :     0.007517
      f-2     :     0.005270
      f+3     :     0.005779
      f-3     :     0.007054
 64 C s       :     2.787543  s :     2.787543
      pz      :     1.019818  p :     3.025824
      px      :     1.016425
      py      :     0.989582
      dz2     :     0.090384  d :     0.396428
      dxz     :     0.058626
      dyz     :     0.080747
      dx2y2   :     0.088635
      dxy     :     0.078035
      f0      :     0.005008  f :     0.043926
      f+1     :     0.006959
      f-1     :     0.005872
      f+2     :     0.008166
      f-2     :     0.005577
      f+3     :     0.006638
      f-3     :     0.005705
 65 H s       :     0.799318  s :     0.799318
      pz      :     0.027847  p :     0.063792
      px      :     0.021777
      py      :     0.014167
 66 H s       :     0.801040  s :     0.801040
      pz      :     0.015543  p :     0.063134
      px      :     0.018778
      py      :     0.028813
 67 H s       :     0.796388  s :     0.796388
      pz      :     0.020401  p :     0.058391
      px      :     0.025407
      py      :     0.012583
 68 H s       :     0.801991  s :     0.801991
      pz      :     0.038379  p :     0.074607
      px      :     0.018205
      py      :     0.018023
 69 H s       :     0.800988  s :     0.800988
      pz      :     0.015427  p :     0.066152
      px      :     0.025833
      py      :     0.024892
 70 H s       :     0.803007  s :     0.803007
      pz      :     0.027584  p :     0.059986
      px      :     0.017114
      py      :     0.015289
 71 H s       :     0.803035  s :     0.803035
      pz      :     0.032931  p :     0.076556
      px      :     0.022692
      py      :     0.020933
 72 H s       :     0.806324  s :     0.806324
      pz      :     0.011551  p :     0.056311
      px      :     0.029166
      py      :     0.015593
 73 H s       :     0.801771  s :     0.801771
      pz      :     0.031222  p :     0.067750
      px      :     0.019939
      py      :     0.016589
 74 H s       :     0.805700  s :     0.805700
      pz      :     0.013913  p :     0.064937
      px      :     0.034613
      py      :     0.016410
 75 C s       :     2.775593  s :     2.775593
      pz      :     1.038205  p :     3.039780
      px      :     1.003389
      py      :     0.998186
      dz2     :     0.082673  d :     0.413532
      dxz     :     0.050888
      dyz     :     0.087216
      dx2y2   :     0.114273
      dxy     :     0.078482
      f0      :     0.004378  f :     0.044222
      f+1     :     0.004755
      f-1     :     0.006511
      f+2     :     0.006167
      f-2     :     0.006570
      f+3     :     0.008421
      f-3     :     0.007421
 76 C s       :     2.786288  s :     2.786288
      pz      :     1.027772  p :     3.027574
      px      :     0.999855
      py      :     0.999946
      dz2     :     0.089523  d :     0.407513
      dxz     :     0.060166
      dyz     :     0.066971
      dx2y2   :     0.078022
      dxy     :     0.112830
      f0      :     0.005726  f :     0.044360
      f+1     :     0.005908
      f-1     :     0.004492
      f+2     :     0.004997
      f-2     :     0.006822
      f+3     :     0.006909
      f-3     :     0.009505
 77 C s       :     2.767110  s :     2.767110
      pz      :     1.031273  p :     3.037724
      px      :     0.998047
      py      :     1.008404
      dz2     :     0.057886  d :     0.410680
      dxz     :     0.068038
      dyz     :     0.099845
      dx2y2   :     0.093303
      dxy     :     0.091608
      f0      :     0.004297  f :     0.046469
      f+1     :     0.005628
      f-1     :     0.006542
      f+2     :     0.007282
      f-2     :     0.005675
      f+3     :     0.008275
      f-3     :     0.008771
 78 C s       :     2.783166  s :     2.783166
      pz      :     1.021756  p :     3.013840
      px      :     0.993991
      py      :     0.998093
      dz2     :     0.060533  d :     0.424816
      dxz     :     0.081275
      dyz     :     0.068920
      dx2y2   :     0.102912
      dxy     :     0.111177
      f0      :     0.006828  f :     0.046191
      f+1     :     0.003186
      f-1     :     0.003834
      f+2     :     0.006420
      f-2     :     0.006287
      f+3     :     0.011766
      f-3     :     0.007869
 79 C s       :     2.774883  s :     2.774883
      pz      :     1.016262  p :     3.026281
      px      :     0.998034
      py      :     1.011986
      dz2     :     0.083099  d :     0.405284
      dxz     :     0.087306
      dyz     :     0.060757
      dx2y2   :     0.096445
      dxy     :     0.077678
      f0      :     0.005596  f :     0.045963
      f+1     :     0.006910
      f-1     :     0.004404
      f+2     :     0.006750
      f-2     :     0.005904
      f+3     :     0.008578
      f-3     :     0.007822
 80 H s       :     0.799575  s :     0.799575
      pz      :     0.032638  p :     0.067415
      px      :     0.018181
      py      :     0.016596
 81 H s       :     0.800963  s :     0.800963
      pz      :     0.020193  p :     0.072349
      px      :     0.035999
      py      :     0.016157
 82 H s       :     0.804765  s :     0.804765
      pz      :     0.015505  p :     0.061732
      px      :     0.023036
      py      :     0.023191
 83 H s       :     0.802810  s :     0.802810
      pz      :     0.035903  p :     0.068450
      px      :     0.015462
      py      :     0.017085
 84 H s       :     0.803156  s :     0.803156
      pz      :     0.033215  p :     0.078617
      px      :     0.019931
      py      :     0.025472
 85 H s       :     0.795559  s :     0.795559
      pz      :     0.020130  p :     0.061825
      px      :     0.025138
      py      :     0.016556
 86 H s       :     0.800441  s :     0.800441
      pz      :     0.031403  p :     0.058148
      px      :     0.013987
      py      :     0.012758
 87 H s       :     0.804780  s :     0.804780
      pz      :     0.020821  p :     0.065313
      px      :     0.027405
      py      :     0.017087
 88 H s       :     0.800082  s :     0.800082
      pz      :     0.033528  p :     0.063809
      px      :     0.016354
      py      :     0.013926
 89 H s       :     0.799514  s :     0.799514
      pz      :     0.020890  p :     0.073661
      px      :     0.019477
      py      :     0.033294


                      *****************************
                      * 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      6.2747     6.0000    -0.2747     3.9961     3.6753     0.3208
  1 C      6.2225     6.0000    -0.2225     4.0049     3.6864     0.3184
  2 C      6.1862     6.0000    -0.1862     4.0094     3.6980     0.3114
  3 C      6.2098     6.0000    -0.2098     3.9821     3.6667     0.3154
  4 C      6.2286     6.0000    -0.2286     3.9988     3.6775     0.3213
  5 H      0.8819     1.0000     0.1181     0.9709     0.9226     0.0483
  6 H      0.8838     1.0000     0.1162     0.9750     0.9241     0.0509
  7 H      0.8855     1.0000     0.1145     0.9766     0.9269     0.0497
  8 H      0.8765     1.0000     0.1235     0.9766     0.9263     0.0504
  9 H      0.8968     1.0000     0.1032     0.9789     0.9270     0.0519
 10 H      0.8812     1.0000     0.1188     0.9709     0.9209     0.0499
 11 H      0.8849     1.0000     0.1151     0.9806     0.9301     0.0505
 12 H      0.9037     1.0000     0.0963     0.9849     0.9351     0.0498
 13 H      0.8945     1.0000     0.1055     0.9799     0.9265     0.0533
 14 H      0.8869     1.0000     0.1131     0.9759     0.9236     0.0523
 15 C      6.1601     6.0000    -0.1601     3.9703     3.6652     0.3051
 16 C      6.2256     6.0000    -0.2256     3.9568     3.6340     0.3228
 17 C      6.2343     6.0000    -0.2343     3.9698     3.6542     0.3156
 18 C      6.2013     6.0000    -0.2013     3.9855     3.6697     0.3157
 19 C      6.2249     6.0000    -0.2249     4.0105     3.6985     0.3120
 20 H      0.9212     1.0000     0.0788     0.9989     0.9482     0.0507
 21 H      0.8928     1.0000     0.1072     0.9798     0.9299     0.0499
 22 H      0.8830     1.0000     0.1170     0.9768     0.9238     0.0530
 23 H      0.9200     1.0000     0.0800     0.9861     0.9350     0.0511
 24 H      0.8903     1.0000     0.1097     0.9794     0.9309     0.0485
 25 H      0.8860     1.0000     0.1140     0.9787     0.9280     0.0507
 26 H      0.8814     1.0000     0.1186     0.9776     0.9263     0.0512
 27 H      0.8971     1.0000     0.1029     0.9771     0.9240     0.0531
 28 H      0.8906     1.0000     0.1094     0.9807     0.9325     0.0482
 29 H      0.8920     1.0000     0.1080     0.9765     0.9252     0.0513
 30 C      6.2636     6.0000    -0.2636     3.9570     3.6294     0.3277
 31 C      6.2311     6.0000    -0.2311     3.9680     3.6494     0.3185
 32 C      6.2300     6.0000    -0.2300     3.9986     3.6821     0.3165
 33 C      6.1923     6.0000    -0.1923     4.0066     3.7004     0.3062
 34 C      6.2037     6.0000    -0.2037     3.9813     3.6678     0.3135
 35 H      0.8870     1.0000     0.1130     0.9783     0.9292     0.0491
 36 H      0.8771     1.0000     0.1229     0.9624     0.9091     0.0534
 37 H      0.8942     1.0000     0.1058     0.9778     0.9250     0.0529
 38 H      0.8893     1.0000     0.1107     0.9790     0.9278     0.0512
 39 H      0.8930     1.0000     0.1070     0.9757     0.9233     0.0524
 40 H      0.8803     1.0000     0.1197     0.9731     0.9223     0.0509
 41 H      0.8855     1.0000     0.1145     0.9740     0.9232     0.0508
 42 H      0.8933     1.0000     0.1067     0.9836     0.9347     0.0489
 43 H      0.8924     1.0000     0.1076     0.9869     0.9397     0.0472
 44 H      0.8815     1.0000     0.1185     0.9755     0.9258     0.0497
 45 C      6.2294     6.0000    -0.2294     4.0128     3.7045     0.3082
 46 C      6.1391     6.0000    -0.1391     3.9844     3.6779     0.3065
 47 C      6.2483     6.0000    -0.2483     3.9909     3.6724     0.3185
 48 C      6.2293     6.0000    -0.2293     3.9715     3.6537     0.3178
 49 C      6.2136     6.0000    -0.2136     3.9948     3.6818     0.3129
 50 H      0.8815     1.0000     0.1185     0.9754     0.9266     0.0487
 51 H      0.8965     1.0000     0.1035     0.9752     0.9253     0.0499
 52 H      0.9105     1.0000     0.0895     0.9896     0.9362     0.0534
 53 H      0.8931     1.0000     0.1069     0.9822     0.9304     0.0518
 54 H      0.9117     1.0000     0.0883     0.9874     0.9308     0.0566
 55 H      0.8837     1.0000     0.1163     0.9747     0.9254     0.0493
 56 H      0.8956     1.0000     0.1044     0.9751     0.9215     0.0536
 57 H      0.8968     1.0000     0.1032     0.9802     0.9269     0.0534
 58 H      0.8909     1.0000     0.1091     0.9758     0.9258     0.0500
 59 H      0.8838     1.0000     0.1162     0.9776     0.9264     0.0512
 60 C      6.1884     6.0000    -0.1884     3.9888     3.6750     0.3138
 61 C      6.1640     6.0000    -0.1640     3.9801     3.6694     0.3107
 62 C      6.2459     6.0000    -0.2459     4.0025     3.6745     0.3280
 63 C      6.2493     6.0000    -0.2493     3.9963     3.6733     0.3230
 64 C      6.2204     6.0000    -0.2204     4.0191     3.7021     0.3170
 65 H      0.9007     1.0000     0.0993     0.9817     0.9305     0.0512
 66 H      0.8921     1.0000     0.1079     0.9790     0.9279     0.0511
 67 H      0.9094     1.0000     0.0906     0.9873     0.9335     0.0539
 68 H      0.8857     1.0000     0.1143     0.9831     0.9364     0.0467
 69 H      0.9011     1.0000     0.0989     0.9821     0.9295     0.0526
 70 H      0.8975     1.0000     0.1025     0.9771     0.9235     0.0536
 71 H      0.8917     1.0000     0.1083     0.9787     0.9297     0.0490
 72 H      0.8770     1.0000     0.1230     0.9755     0.9217     0.0538
 73 H      0.8976     1.0000     0.1024     0.9788     0.9282     0.0506
 74 H      0.8829     1.0000     0.1171     0.9797     0.9299     0.0498
 75 C      6.2825     6.0000    -0.2825     4.0108     3.6856     0.3252
 76 C      6.2238     6.0000    -0.2238     3.9571     3.6360     0.3211
 77 C      6.2157     6.0000    -0.2157     4.0173     3.7067     0.3105
 78 C      6.2249     6.0000    -0.2249     3.9813     3.6594     0.3219
 79 C      6.1662     6.0000    -0.1662     4.0005     3.6929     0.3076
 80 H      0.8799     1.0000     0.1201     0.9715     0.9192     0.0522
 81 H      0.8884     1.0000     0.1116     0.9717     0.9203     0.0514
 82 H      0.9058     1.0000     0.0942     0.9894     0.9344     0.0551
 83 H      0.8866     1.0000     0.1134     0.9734     0.9224     0.0509
 84 H      0.8816     1.0000     0.1184     0.9786     0.9324     0.0463
 85 H      0.8888     1.0000     0.1112     0.9794     0.9276     0.0518
 86 H      0.8990     1.0000     0.1010     0.9739     0.9183     0.0556
 87 H      0.8767     1.0000     0.1233     0.9718     0.9212     0.0506
 88 H      0.8868     1.0000     0.1132     0.9760     0.9257     0.0503
 89 H      0.8940     1.0000     0.1060     0.9864     0.9380     0.0485

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8938 B(  0-C ,  4-C ) :   0.9214 B(  0-C ,  5-H ) :   0.9492 
B(  0-C ,  6-H ) :   0.9432 B(  1-C ,  2-C ) :   0.9414 B(  1-C ,  7-H ) :   0.9423 
B(  1-C ,  8-H ) :   0.9337 B(  2-C ,  3-C ) :   0.9099 B(  2-C ,  9-H ) :   0.9498 
B(  2-C , 10-H ) :   0.9357 B(  3-C ,  4-C ) :   0.9195 B(  3-C , 11-H ) :   0.9351 
B(  3-C , 12-H ) :   0.9430 B(  4-C , 13-H ) :   0.9361 B(  4-C , 14-H ) :   0.9395 
B( 15-C , 16-C ) :   0.9082 B( 15-C , 19-C ) :   0.9106 B( 15-C , 20-H ) :   0.9578 
B( 15-C , 21-H ) :   0.9439 B( 16-C , 17-C ) :   0.8925 B( 16-C , 22-H ) :   0.9304 
B( 16-C , 23-H ) :   0.9416 B( 17-C , 18-C ) :   0.9134 B( 17-C , 24-H ) :   0.9484 
B( 17-C , 25-H ) :   0.9396 B( 18-C , 19-C ) :   0.9280 B( 18-C , 26-H ) :   0.9328 
B( 18-C , 27-H ) :   0.9377 B( 19-C , 28-H ) :   0.9448 B( 19-C , 29-H ) :   0.9384 
B( 30-C , 31-C ) :   0.8956 B( 30-C , 34-C ) :   0.8898 B( 30-C , 35-H ) :   0.9377 
B( 30-C , 36-H ) :   0.9409 B( 31-C , 32-C ) :   0.9217 B( 31-C , 37-H ) :   0.9431 
B( 31-C , 38-H ) :   0.9352 B( 32-C , 33-C ) :   0.9289 B( 32-C , 39-H ) :   0.9359 
B( 32-C , 40-H ) :   0.9341 B( 33-C , 34-C ) :   0.9252 B( 33-C , 41-H ) :   0.9348 
B( 33-C , 42-H ) :   0.9421 B( 34-C , 43-H ) :   0.9627 B( 34-C , 44-H ) :   0.9284 
B( 45-C , 46-C ) :   0.9341 B( 45-C , 49-C ) :   0.9148 B( 45-C , 50-H ) :   0.9369 
B( 45-C , 51-H ) :   0.9510 B( 46-C , 47-C ) :   0.9254 B( 46-C , 52-H ) :   0.9363 
B( 46-C , 53-H ) :   0.9293 B( 47-C , 48-C ) :   0.9118 B( 47-C , 54-H ) :   0.9367 
B( 47-C , 55-H ) :   0.9372 B( 48-C , 49-C ) :   0.9169 B( 48-C , 56-H ) :   0.9345 
B( 48-C , 57-H ) :   0.9298 B( 49-C , 58-H ) :   0.9502 B( 49-C , 59-H ) :   0.9315 
B( 60-C , 61-C ) :   0.9259 B( 60-C , 64-C ) :   0.9291 B( 60-C , 65-H ) :   0.9318 
B( 60-C , 66-H ) :   0.9361 B( 61-C , 62-C ) :   0.9194 B( 61-C , 67-H ) :   0.9276 
B( 61-C , 68-H ) :   0.9371 B( 62-C , 63-C ) :   0.9156 B( 62-C , 69-H ) :   0.9360 
B( 62-C , 70-H ) :   0.9283 B( 63-C , 64-C ) :   0.9183 B( 63-C , 71-H ) :   0.9505 
B( 63-C , 72-H ) :   0.9218 B( 64-C , 73-H ) :   0.9417 B( 64-C , 74-H ) :   0.9328 
B( 75-C , 76-C ) :   0.9008 B( 75-C , 79-C ) :   0.9329 B( 75-C , 80-H ) :   0.9350 
B( 75-C , 81-H ) :   0.9403 B( 76-C , 77-C ) :   0.9195 B( 76-C , 82-H ) :   0.9366 
B( 76-C , 83-H ) :   0.9411 B( 77-C , 78-C ) :   0.9156 B( 77-C , 84-H ) :   0.9493 
B( 77-C , 85-H ) :   0.9351 B( 78-C , 79-C ) :   0.9216 B( 78-C , 86-H ) :   0.9363 
B( 78-C , 87-H ) :   0.9338 B( 79-C , 88-H ) :   0.9365 B( 79-C , 89-H ) :   0.9440 



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

Total time                : 1772.599 sec
Integral trafo            :   19.462 sec (  1.1%)
FC preparation            :   42.774 sec (  2.4%)
I/O of integrals          :    0.584 sec (  0.0%)
K(i,j) Operators          :  100.034 sec (  5.6%)
T(i,j) pair energies      :    8.429 sec (  0.5%)
V-calculation             :    0.144 sec (  0.0%)
V**(-1/2)                 :    0.952 sec (  0.1%)
Gamma(ia|P)               :   92.095 sec (  5.2%)
Gamma-Trafo               :    6.697 sec (  0.4%)
D(virtual)                :    2.766 sec (  0.2%)
D(internal)               :  225.912 sec ( 12.7%)
W(virtual)                :    5.522 sec (  0.3%)
W(internal)               :  548.508 sec ( 30.9%)
L(virtual)                :   86.564 sec (  4.9%)
L(internal)               :    3.348 sec (  0.2%)
G(D)                      :   22.151 sec (  1.2%)
G(Z)                      :   23.101 sec (  1.3%)
Z-Vector Solution         :   66.050 sec (  3.7%)
3-Index Derivative        :  121.790 sec (  6.9%)
2-Index Derivative        :    1.203 sec (  0.1%)
Separable Gradient (RIJ)  :   23.935 sec (  1.4%)
Separable Gradient (COSX) :  182.775 sec ( 10.3%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.267409299 Eh
---------------------------------------

The final MP2 gradient
  0:   0.01708798   0.01452593  -0.01147773
  1:  -0.02212430  -0.03630497   0.00225300
  2:   0.00289366   0.04866233   0.00805050
  3:  -0.00781562  -0.00786986  -0.00050898
  4:   0.00994294  -0.02165461  -0.02423545
  5:  -0.00795141  -0.01860510   0.04855897
  6:   0.00030443   0.01772264  -0.01163588
  7:   0.00192695   0.01466091  -0.01040469
  8:   0.00502945  -0.00634418  -0.00568114
  9:   0.00566391   0.00889016  -0.00445578
 10:  -0.00594233  -0.00550232   0.00668405
 11:  -0.00493305  -0.00595746  -0.00166633
 12:   0.01019548  -0.01131443  -0.00193217
 13:   0.00716330   0.00335784   0.00754330
 14:  -0.01172290   0.00546647  -0.00175517
 15:   0.00022860  -0.02905093  -0.00858234
 16:   0.01465041  -0.02030253  -0.00101880
 17:   0.01483740   0.03869828  -0.01157050
 18:  -0.02663525   0.00144986   0.02564082
 19:  -0.02365380   0.01157815   0.02044112
 20:  -0.00981971   0.04183240  -0.01375614
 21:   0.02108069   0.00257784   0.00272657
 22:  -0.02941209  -0.00612641   0.00236623
 23:  -0.00591751   0.02165659   0.00765778
 24:   0.02509040  -0.04520627   0.01173568
 25:  -0.00687834   0.00354325  -0.00260556
 26:  -0.00136335   0.01248891  -0.01109967
 27:   0.00869840  -0.01029011  -0.00764220
 28:   0.01216628  -0.01631744  -0.01934830
 29:   0.00642556  -0.00959833   0.00512099
 30:  -0.02346353   0.00753723   0.02755234
 31:  -0.01201593   0.00714007  -0.02129167
 32:  -0.03188347  -0.01370734   0.01230257
 33:  -0.00354795  -0.00337842   0.00473490
 34:   0.00086387  -0.04810244  -0.04005527
 35:   0.01414956  -0.00374109  -0.01433493
 36:   0.01883544  -0.00861220   0.00169675
 37:   0.00507311  -0.00382891   0.01256252
 38:   0.00426707   0.00291802  -0.00233489
 39:   0.00368650   0.00613422  -0.00058462
 40:   0.00764787   0.01387388  -0.00732211
 41:   0.00526357  -0.01160151  -0.00238572
 42:   0.02784039   0.00880466   0.01020328
 43:  -0.02869082   0.05437513   0.00907142
 44:   0.01160681  -0.00736352   0.00948618
 45:  -0.03588845   0.03098090   0.00376205
 46:   0.02309853  -0.02670779  -0.02064481
 47:  -0.00364171  -0.04018171   0.03532316
 48:   0.00415641  -0.01811016   0.04061268
 49:  -0.00123678   0.02031163  -0.01068114
 50:   0.01387531   0.01416653   0.00084426
 51:  -0.01644402  -0.00346974  -0.02002255
 52:   0.01547545   0.01769038   0.01271874
 53:  -0.00946990  -0.01367896   0.00096055
 54:  -0.00023107   0.01555605  -0.01125886
 55:   0.01402576   0.01159020  -0.00143542
 56:   0.01378972   0.01418883  -0.00425835
 57:  -0.01213135  -0.01058219  -0.01424328
 58:  -0.01212863  -0.00239945   0.00000671
 59:   0.00707431  -0.00669786  -0.01028176
 60:  -0.00822364   0.01387682  -0.00094869
 61:  -0.00770083  -0.01272983  -0.06089162
 62:  -0.01686876  -0.01359167   0.02231374
 63:  -0.01971697   0.01232423   0.02633115
 64:   0.00911036  -0.02073279   0.01031896
 65:   0.00373497   0.00819344  -0.00236713
 66:  -0.01144239   0.00234246   0.01018845
 67:  -0.01546582  -0.00623289   0.01814742
 68:   0.01800305   0.00548000   0.03634431
 69:  -0.01022514  -0.00294679  -0.00174986
 70:   0.01311312   0.00875890  -0.01405171
 71:   0.00991895  -0.01248104  -0.04147342
 72:   0.03435348   0.01555376   0.00937096
 73:  -0.00257428   0.00327326  -0.01064373
 74:   0.00447437  -0.00029605  -0.00089442
 75:   0.01237731  -0.00615990   0.00217115
 76:   0.02769868  -0.00437499  -0.01009148
 77:  -0.00401476  -0.01084517  -0.07221127
 78:  -0.01641768  -0.00725261   0.05515300
 79:  -0.01214432   0.03452101  -0.00071772
 80:  -0.03159987  -0.00034776  -0.00837175
 81:   0.01514711   0.00727811   0.02942206
 82:  -0.01769370  -0.01261520   0.00480291
 83:  -0.01170086   0.00386795  -0.00735710
 84:   0.00159985   0.02189620   0.05406446
 85:   0.00612158  -0.00699270   0.00848066
 86:   0.00556415   0.00989954  -0.02035004
 87:   0.01102755   0.00664774  -0.01354036
 88:   0.00715539  -0.00085767  -0.01146761
 89:   0.00730999  -0.03560723  -0.01017718

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.293484
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.3 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.267409299198
-------------------------   --------------------


                            ***************************************
                            *     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  = (36.695570, 40.039344 32.644529)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.51618      -0.29588      -0.08901
Nuclear contribution   :      0.37757       0.19280       0.13657
                        -----------------------------------------
Total Dipole Moment    :     -0.13861      -0.10308       0.04756
                        -----------------------------------------
Magnitude (a.u.)       :      0.17916
Magnitude (Debye)      :      0.45539



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003282     0.002252     0.001885 
Rotational constants in MHz :    98.392178    67.503748    56.516110 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.139103     0.086200    -0.072930 
x,y,z [Debye]:    -0.353571     0.219103    -0.185374 

 

                         *** 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  = (36.695570, 40.039344 32.644529)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.51580      -0.29579      -0.08896
Nuclear contribution   :      0.37757       0.19280       0.13657
                        -----------------------------------------
Total Dipole Moment    :     -0.13824      -0.10298       0.04761
                        -----------------------------------------
Magnitude (a.u.)       :      0.17883
Magnitude (Debye)      :      0.45456



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003282     0.002252     0.001885 
Rotational constants in MHz :    98.392178    67.503748    56.516110 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.138804     0.086207    -0.072687 
x,y,z [Debye]:    -0.352812     0.219121    -0.184755 

 

                           *** 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  = (36.695570, 40.039344 32.644529)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.48815      -0.27450      -0.09455
Nuclear contribution   :      0.37757       0.19280       0.13657
                        -----------------------------------------
Total Dipole Moment    :     -0.11058      -0.08170       0.04202
                        -----------------------------------------
Magnitude (a.u.)       :      0.14377
Magnitude (Debye)      :      0.36543



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003282     0.002252     0.001885 
Rotational constants in MHz :    98.392178    67.503748    56.516110 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.112920     0.070101    -0.054812 
x,y,z [Debye]:    -0.287021     0.178183    -0.139321 

 

Timings for individual modules:

Sum of individual times         ...     2025.025 sec (=  33.750 min)
GTO integral calculation        ...        5.562 sec (=   0.093 min)   0.3 %
SCF iterations                  ...      243.312 sec (=   4.055 min)  12.0 %
MP2 module                      ...     1776.152 sec (=  29.603 min)  87.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 51 seconds 368 msec
