
                                 *****************
                                 * 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  19.23  17.59  14.22  #1
| 14>   C  18.07  17.7  15.11  #2
| 15>   C  18.09  19.12  15.74  #3
| 16>   C  19.32  19.82  15.29  #4
| 17>   C  19.85  19.02  14.14  #5
| 18>   H  18.93  17.19  13.29  #6
| 19>   H  19.89  16.82  14.52  #7
| 20>   H  18.19  16.96  15.91  #8
| 21>   H  17.19  17.52  14.48  #9
| 22>   H  18.05  19.09  16.84  #10
| 23>   H  17.32  19.73  15.31  #11
| 24>   H  20.08  19.84  16.11  #12
| 25>   H  19.21  20.87  15.09  #13
| 26>   H  20.91  18.97  14.35  #14
| 27>   H  19.57  19.4  13.18  #15
| 28>   C  18.07  26.41  17.72  #16
| 29>   C  18.22  25.29  16.69  #17
| 30>   C  17.46  24.07  17.21  #18
| 31>   C  16.69  24.57  18.48  #19
| 32>   C  17.38  25.88  18.98  #20
| 33>   H  17.44  27.24  17.39  #21
| 34>   H  19.11  26.84  17.87  #22
| 35>   H  19.31  25.05  16.72  #23
| 36>   H  18  25.7  15.72  #24
| 37>   H  18.15  23.29  17.48  #25
| 38>   H  16.85  23.62  16.4  #26
| 39>   H  16.6  23.75  19.22  #27
| 40>   H  15.67  24.82  18.16  #28
| 41>   H  18.1  25.71  19.78  #29
| 42>   H  16.6  26.58  19.26  #30
| 43>   C  21.4  22.74  16.01  #31
| 44>   C  21.61  24.01  15.18  #32
| 45>   C  22.92  24.69  15.75  #33
| 46>   C  23.39  23.83  16.91  #34
| 47>   C  22.32  22.79  17.19  #35
| 48>   H  21.74  21.86  15.38  #36
| 49>   H  20.36  22.59  16.3  #37
| 50>   H  20.77  24.71  15.23  #38
| 51>   H  21.82  23.69  14.14  #39
| 52>   H  22.67  25.74  15.95  #40
| 53>   H  23.59  24.69  14.92  #41
| 54>   H  23.56  24.43  17.78  #42
| 55>   H  24.24  23.23  16.72  #43
| 56>   H  21.85  23.01  18.13  #44
| 57>   H  22.77  21.84  17.35  #45
| 58>   C  25.76  23.51  12.3  #46
| 59>   C  26.39  24.84  12.16  #47
| 60>   C  26.07  25.5  10.7  #48
| 61>   C  25.4  24.35  9.97  #49
| 62>   C  25.28  23.1  10.88  #50
| 63>   H  24.87  23.71  12.89  #51
| 64>   H  26.46  22.85  12.69  #52
| 65>   H  27.43  24.89  12.38  #53
| 66>   H  25.82  25.54  12.81  #54
| 67>   H  26.98  25.69  10.15  #55
| 68>   H  25.49  26.37  10.67  #56
| 69>   H  26.01  24.09  9.1  #57
| 70>   H  24.44  24.69  9.54  #58
| 71>   H  25.85  22.28  10.55  #59
| 72>   H  24.23  22.84  10.87  #60
| 73>   C  22.73  29  15.98  #61
| 74>   C  21.56  28.53  16.87  #62
| 75>   C  20.41  29.54  16.74  #63
| 76>   C  20.89  30.67  15.74  #64
| 77>   C  22.4  30.33  15.32  #65
| 78>   H  22.84  28.14  15.29  #66
| 79>   H  23.7  29.08  16.41  #67
| 80>   H  21.76  28.28  17.88  #68
| 81>   H  21.2  27.63  16.4  #69
| 82>   H  20.12  29.88  17.69  #70
| 83>   H  19.51  29.07  16.35  #71
| 84>   H  20.78  31.59  16.22  #72
| 85>   H  20.19  30.66  14.91  #73
| 86>   H  23  31.19  15.58  #74
| 87>   H  22.47  30.21  14.22  #75
| 88>   C  25.35  26.59  19.89  #76
| 89>   C  24.42  27.6  19.23  #77
| 90>   C  25.18  28.94  19.24  #78
| 91>   C  26.69  28.63  19.39  #79
| 92>   C  26.6  27.38  20.31  #80
| 93>   H  25.56  25.71  19.34  #81
| 94>   H  24.85  26.27  20.84  #82
| 95>   H  23.44  27.68  19.77  #83
| 96>   H  24.14  27.3  18.25  #84
| 97>   H  24.85  29.56  20.11  #85
| 98>   H  25.02  29.35  18.24  #86
| 99>   H  27.23  29.45  19.95  #87
|100>   H  27.18  28.37  18.46  #88
|101>   H  26.45  27.7  21.34  #89
|102>   H  27.46  26.74  20.33  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     19.230000   17.590000   14.220000
  C     18.070000   17.700000   15.110000
  C     18.090000   19.120000   15.740000
  C     19.320000   19.820000   15.290000
  C     19.850000   19.020000   14.140000
  H     18.930000   17.190000   13.290000
  H     19.890000   16.820000   14.520000
  H     18.190000   16.960000   15.910000
  H     17.190000   17.520000   14.480000
  H     18.050000   19.090000   16.840000
  H     17.320000   19.730000   15.310000
  H     20.080000   19.840000   16.110000
  H     19.210000   20.870000   15.090000
  H     20.910000   18.970000   14.350000
  H     19.570000   19.400000   13.180000
  C     18.070000   26.410000   17.720000
  C     18.220000   25.290000   16.690000
  C     17.460000   24.070000   17.210000
  C     16.690000   24.570000   18.480000
  C     17.380000   25.880000   18.980000
  H     17.440000   27.240000   17.390000
  H     19.110000   26.840000   17.870000
  H     19.310000   25.050000   16.720000
  H     18.000000   25.700000   15.720000
  H     18.150000   23.290000   17.480000
  H     16.850000   23.620000   16.400000
  H     16.600000   23.750000   19.220000
  H     15.670000   24.820000   18.160000
  H     18.100000   25.710000   19.780000
  H     16.600000   26.580000   19.260000
  C     21.400000   22.740000   16.010000
  C     21.610000   24.010000   15.180000
  C     22.920000   24.690000   15.750000
  C     23.390000   23.830000   16.910000
  C     22.320000   22.790000   17.190000
  H     21.740000   21.860000   15.380000
  H     20.360000   22.590000   16.300000
  H     20.770000   24.710000   15.230000
  H     21.820000   23.690000   14.140000
  H     22.670000   25.740000   15.950000
  H     23.590000   24.690000   14.920000
  H     23.560000   24.430000   17.780000
  H     24.240000   23.230000   16.720000
  H     21.850000   23.010000   18.130000
  H     22.770000   21.840000   17.350000
  C     25.760000   23.510000   12.300000
  C     26.390000   24.840000   12.160000
  C     26.070000   25.500000   10.700000
  C     25.400000   24.350000    9.970000
  C     25.280000   23.100000   10.880000
  H     24.870000   23.710000   12.890000
  H     26.460000   22.850000   12.690000
  H     27.430000   24.890000   12.380000
  H     25.820000   25.540000   12.810000
  H     26.980000   25.690000   10.150000
  H     25.490000   26.370000   10.670000
  H     26.010000   24.090000    9.100000
  H     24.440000   24.690000    9.540000
  H     25.850000   22.280000   10.550000
  H     24.230000   22.840000   10.870000
  C     22.730000   29.000000   15.980000
  C     21.560000   28.530000   16.870000
  C     20.410000   29.540000   16.740000
  C     20.890000   30.670000   15.740000
  C     22.400000   30.330000   15.320000
  H     22.840000   28.140000   15.290000
  H     23.700000   29.080000   16.410000
  H     21.760000   28.280000   17.880000
  H     21.200000   27.630000   16.400000
  H     20.120000   29.880000   17.690000
  H     19.510000   29.070000   16.350000
  H     20.780000   31.590000   16.220000
  H     20.190000   30.660000   14.910000
  H     23.000000   31.190000   15.580000
  H     22.470000   30.210000   14.220000
  C     25.350000   26.590000   19.890000
  C     24.420000   27.600000   19.230000
  C     25.180000   28.940000   19.240000
  C     26.690000   28.630000   19.390000
  C     26.600000   27.380000   20.310000
  H     25.560000   25.710000   19.340000
  H     24.850000   26.270000   20.840000
  H     23.440000   27.680000   19.770000
  H     24.140000   27.300000   18.250000
  H     24.850000   29.560000   20.110000
  H     25.020000   29.350000   18.240000
  H     27.230000   29.450000   19.950000
  H     27.180000   28.370000   18.460000
  H     26.450000   27.700000   21.340000
  H     27.460000   26.740000   20.330000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   36.339434   33.240283   26.871906
   1 C     6.0000    0    12.011   34.147351   33.448153   28.553762
   2 C     6.0000    0    12.011   34.185146   36.131564   29.744289
   3 C     6.0000    0    12.011   36.509509   37.454372   28.893913
   4 C     6.0000    0    12.011   37.511064   35.942591   26.720728
   5 H     1.0000    0     1.008   35.772516   32.484392   25.114460
   6 H     1.0000    0     1.008   37.586653   31.785194   27.438823
   7 H     1.0000    0     1.008   34.374118   32.049755   30.065543
   8 H     1.0000    0     1.008   32.484392   33.108002   27.363234
   9 H     1.0000    0     1.008   34.109557   36.074872   31.822988
  10 H     1.0000    0     1.008   32.730057   37.284297   28.931707
  11 H     1.0000    0     1.008   37.945701   37.492166   30.443488
  12 H     1.0000    0     1.008   36.301639   39.438584   28.515967
  13 H     1.0000    0     1.008   39.514173   35.848105   27.117570
  14 H     1.0000    0     1.008   36.981940   36.660687   24.906590
  15 C     6.0000    0    12.011   34.147351   49.907667   33.485947
  16 C     6.0000    0    12.011   34.430810   47.791174   31.539529
  17 C     6.0000    0    12.011   32.994618   45.485708   32.522187
  18 C     6.0000    0    12.011   31.539529   46.430571   34.922139
  19 C     6.0000    0    12.011   32.843440   48.906112   35.867002
  20 H     1.0000    0     1.008   32.956824   51.476140   32.862337
  21 H     1.0000    0     1.008   36.112666   50.720249   33.769406
  22 H     1.0000    0     1.008   36.490612   47.337640   31.596221
  23 H     1.0000    0     1.008   34.015070   48.565962   29.706495
  24 H     1.0000    0     1.008   34.298529   44.011722   33.032413
  25 H     1.0000    0     1.008   31.841885   44.635331   30.991509
  26 H     1.0000    0     1.008   31.369454   44.880996   36.320536
  27 H     1.0000    0     1.008   29.612009   46.903003   34.317427
  28 H     1.0000    0     1.008   34.204043   48.584859   37.378783
  29 H     1.0000    0     1.008   31.369454   50.228921   36.396125
  30 C     6.0000    0    12.011   40.440139   42.972372   30.254515
  31 C     6.0000    0    12.011   40.836982   45.372324   28.686043
  32 C     6.0000    0    12.011   43.312523   46.657338   29.763187
  33 C     6.0000    0    12.011   44.200694   45.032174   31.955269
  34 C     6.0000    0    12.011   42.178687   43.066859   32.484392
  35 H     1.0000    0     1.008   41.082646   41.309413   29.063988
  36 H     1.0000    0     1.008   38.474824   42.688913   30.802536
  37 H     1.0000    0     1.008   39.249612   46.695133   28.780529
  38 H     1.0000    0     1.008   41.233824   44.767612   26.720728
  39 H     1.0000    0     1.008   42.840091   48.641551   30.141132
  40 H     1.0000    0     1.008   44.578639   46.657338   28.194714
  41 H     1.0000    0     1.008   44.521948   46.166009   33.599331
  42 H     1.0000    0     1.008   45.806961   43.898338   31.596221
  43 H     1.0000    0     1.008   41.290516   43.482598   34.260735
  44 H     1.0000    0     1.008   43.029064   41.271619   32.786748
  45 C     6.0000    0    12.011   48.679345   44.427461   23.243631
  46 C     6.0000    0    12.011   49.869873   46.940797   22.979070
  47 C     6.0000    0    12.011   49.265160   48.188016   20.220070
  48 C     6.0000    0    12.011   47.999044   46.014831   18.840570
  49 C     6.0000    0    12.011   47.772277   43.652674   20.560220
  50 H     1.0000    0     1.008   46.997489   44.805407   24.358570
  51 H     1.0000    0     1.008   50.002154   43.180242   23.980625
  52 H     1.0000    0     1.008   51.835188   47.035283   23.394810
  53 H     1.0000    0     1.008   48.792729   48.263605   24.207392
  54 H     1.0000    0     1.008   50.984811   48.547064   19.180720
  55 H     1.0000    0     1.008   48.169119   49.832078   20.163378
  56 H     1.0000    0     1.008   49.151777   45.523503   17.196508
  57 H     1.0000    0     1.008   46.184907   46.657338   18.027987
  58 H     1.0000    0     1.008   48.849421   42.103098   19.936611
  59 H     1.0000    0     1.008   45.788064   43.161345   20.541323
  60 C     6.0000    0    12.011   42.953475   54.802058   30.197824
  61 C     6.0000    0    12.011   40.742495   53.913887   31.879680
  62 C     6.0000    0    12.011   38.569310   55.822510   31.634015
  63 C     6.0000    0    12.011   39.476379   57.957901   29.744289
  64 C     6.0000    0    12.011   42.329865   57.315394   28.950604
  65 H     1.0000    0     1.008   43.161345   53.176893   28.893913
  66 H     1.0000    0     1.008   44.786509   54.953236   31.010406
  67 H     1.0000    0     1.008   41.120441   53.441455   33.788303
  68 H     1.0000    0     1.008   40.062194   52.213133   30.991509
  69 H     1.0000    0     1.008   38.021290   56.465017   33.429255
  70 H     1.0000    0     1.008   36.868557   54.934339   30.897022
  71 H     1.0000    0     1.008   39.268509   59.696449   30.651358
  72 H     1.0000    0     1.008   38.153571   57.939003   28.175817
  73 H     1.0000    0     1.008   43.463701   58.940558   29.441933
  74 H     1.0000    0     1.008   42.462146   57.088627   26.871906
  75 C     6.0000    0    12.011   47.904557   50.247818   37.586653
  76 C     6.0000    0    12.011   46.147112   52.156441   36.339434
  77 C     6.0000    0    12.011   47.583304   54.688674   36.358331
  78 C     6.0000    0    12.011   50.436791   54.102859   36.641790
  79 C     6.0000    0    12.011   50.266715   51.740702   38.380338
  80 H     1.0000    0     1.008   48.301400   48.584859   36.547303
  81 H     1.0000    0     1.008   46.959694   49.643106   39.381893
  82 H     1.0000    0     1.008   44.295181   52.307619   37.359886
  83 H     1.0000    0     1.008   45.617989   51.589523   34.487502
  84 H     1.0000    0     1.008   46.959694   55.860305   38.002393
  85 H     1.0000    0     1.008   47.280948   55.463462   34.468605
  86 H     1.0000    0     1.008   51.457243   55.652435   37.700036
  87 H     1.0000    0     1.008   51.362756   53.611530   34.884344
  88 H     1.0000    0     1.008   49.983256   52.345414   40.326756
  89 H     1.0000    0     1.008   51.891880   50.531277   38.418132

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.466219628841     0.00000000     0.00000000
 C      2   1   0     1.553608702344   107.72992937     0.00000000
 C      3   2   1     1.485058921390   108.57895933   356.18933797
 C      4   3   2     1.497798384296   105.90073239    14.57889724
 H      1   2   3     1.055888251663   109.77160788   227.63099416
 H      1   2   3     1.057591603598   112.09615147   118.99819484
 H      2   1   3     1.096357605893   107.79979331   242.93060690
 H      2   1   3     1.097132626440   105.88514812   121.33946885
 H      3   2   1     1.101135777277   112.31634126   234.03998008
 H      3   2   1     1.072333903222   110.37003964   107.01973976
 H      4   3   2     1.118212859880   110.43523568   256.24350041
 H      4   3   2     1.074523150053   115.60827071   142.55503426
 H      5   4   3     1.081757828721   102.84841300   224.38905905
 H      5   4   3     1.069766329625   113.99562406    97.26843695
 C     13   4   3     6.237635770065   143.91248948    66.73814811
 C     16  13   4     1.528986592485    17.72136012   199.19762600
 C     17  16  13     1.528528704343   107.86076448    50.97471797
 C     18  17  16     1.567099231064   105.38755846     7.78033251
 C     16  13   4     1.531208672912    97.00127547   338.45126574
 H     16  13   4     1.093023330035   130.72849850   222.33655965
 H     16  13   4     1.135341358359   102.98365382    97.02220670
 H     17  16  13     1.116512427159   103.59935252   296.93868302
 H     17  16  13     1.075825264622   107.94840453   182.79286386
 H     18  17  16     1.075825264622   110.19188274   249.07232423
 H     18  17  16     1.109369190126   110.41173304   134.75654138
 H     19  18  17     1.108196733437   110.18018886   212.10255663
 H     19  18  17     1.097861557757   107.03436639    96.43417636
 H     20  16  13     1.089632965727   111.12434582    90.38994966
 H     20  16  13     1.084804129786   108.24330484   214.67964904
 C     13   4   3     3.023144058757   118.27103159   138.47886324
 C     31  13   4     1.531633115338   116.57121632   150.44760579
 C     32  31  13     1.582213639178   105.94167902   187.61534135
 C     33  32  31     1.518584867566   106.74112046   357.95832753
 C     31  13   4     1.497097191234   134.88511968   325.01044825
 H     31  13   4     1.134416149391    64.42296108    52.74958586
 H     31  13   4     1.090045870594    45.94809214   247.42339180
 H     32  31  13     1.094577544078   113.59695541    66.59968310
 H     32  31  13     1.108196733437   107.16394989   302.48317321
 H     33  32  31     1.097724920005   106.74829598   230.63262729
 H     33  32  31     1.066677083282   103.87078136   118.25673706
 H     34  33  32     1.070420478130   110.64416988   231.02535800
 H     34  33  32     1.057638879769   115.64434568   105.60400246
 H     35  31  13     1.073731810090   115.33274299   290.65429559
 H     35  31  13     1.063296760082   110.41622898    47.75139681
 C     41  33  32     3.600791579639   160.85732338   294.19606326
 C     46  41  33     1.478309845736    91.77090079   197.74191873
 C     47  46  41     1.633891061240   111.38159669   245.32789450
 C     48  47  46     1.517992094841   102.13064385   351.65561208
 C     49  48  47     1.550806241927   111.25993427     1.07628099
 H     46  41  33     1.086370102681    18.33985516    66.91860785
 H     46  41  33     1.038123306742   109.95932877   308.35482314
 H     47  46  41     1.064189832690   116.05080381   117.13507357
 H     47  46  41     1.112384825499   107.00399006   353.26287073
 H     48  47  46     1.080138879959   111.16498640   240.02282126
 H     48  47  46     1.046040152193   118.04628529   114.68902029
 H     49  48  47     1.093892133622   108.44577297   241.75081660
 H     49  48  47     1.105486318323   109.71501011   128.34552972
 H     50  49  48     1.051760428995   113.72656417   245.30623639
 H     50  49  48     1.081757828721   105.27264584   125.29365098
 C     40  33  32     3.260690111004   162.51714983   232.93714944
 C     61  40  33     1.543340532741    71.75301525   182.34903309
 C     62  61  40     1.536066404815   108.57326748   214.42793673
 C     63  62  61     1.583445610054   107.20137925   359.85888268
 C     61  40  33     1.520986521965   150.02719969    82.54273506
 H     61  40  33     1.108061370142    38.75145775    44.28994674
 H     61  40  33     1.064048871058    95.48938125   300.84237518
 H     62  61  40     1.059528196888   118.58551196    84.91990340
 H     62  61  40     1.077265055592   104.84275069   326.46577435
 H     63  62  61     1.049857133138   110.06962666   234.00295301
 H     63  62  61     1.087658034494   111.45138810   119.58885511
 H     64  63  62     1.043503713458   107.86156102   234.42289972
 H     64  63  62     1.085817664251   106.30487493   119.98784453
 H     65  61  40     1.080370306886   118.10868721   204.76070280
 H     65  61  40     1.108738021356   108.79422170   326.69163663
 C     42  34  33     3.510242156889   156.12824819   278.18197235
 C     76  42  34     1.523351568089    80.57456653   100.43376922
 C     77  76  42     1.540551849176   105.82568299   208.33851525
 C     78  77  76     1.548773708455   107.90902177    21.16209728
 C     76  42  34     1.537205256301   153.52541653   353.58306439
 H     76  42  34     1.058772874605    43.73441872   314.42994056
 H     76  42  34     1.120223192047    96.10648589   206.22313229
 H     77  76  42     1.121784292990   111.84261555    86.78727572
 H     77  76  42     1.062449998823   111.92002919   331.13217426
 H     78  77  76     1.118123427892   109.98446237   262.53266830
 H     78  77  76     1.092565787493   104.37246784   135.70420440
 H     79  78  77     1.130309692076   111.62687486   211.20399423
 H     79  78  77     1.082866566111   113.95721690    82.33043494
 H     80  76  42     1.088944443027   107.30412078   194.04887933
 H     80  76  42     1.072194012294   110.52206185   308.67065293

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.770753550690     0.00000000     0.00000000
 C      2   1   0     2.935894966708   107.72992937     0.00000000
 C      3   2   1     2.806354654164   108.57895933   356.18933797
 C      4   3   2     2.830428750149   105.90073239    14.57889724
 H      1   2   3     1.995339623668   109.77160788   227.63099416
 H      1   2   3     1.998558492334   112.09615147   118.99819484
 H      2   1   3     2.071815619980   107.79979331   242.93060690
 H      2   1   3     2.073280196562   105.88514812   121.33946885
 H      3   2   1     2.080845055317   112.31634126   234.03998008
 H      3   2   1     2.026417401209   110.37003964   107.01973976
 H      4   3   2     2.113116064601   110.43523568   256.24350041
 H      4   3   2     2.030554478159   115.60827071   142.55503426
 H      5   4   3     2.044226039509   102.84841300   224.38905905
 H      5   4   3     2.021565390282   113.99562406    97.26843695
 C     13   4   3    11.787423328575   143.91248948    66.73814811
 C     16  13   4     2.889365922235    17.72136012   199.19762600
 C     17  16  13     2.888500639045   107.86076448    50.97471797
 C     18  17  16     2.961388371389   105.38755846     7.78033251
 C     16  13   4     2.893565045688    97.00127547   338.45126574
 H     16  13   4     2.065514751752   130.72849850   222.33655965
 H     16  13   4     2.145484235812   102.98365382    97.02220670
 H     17  16  13     2.109902712450   103.59935252   296.93868302
 H     17  16  13     2.033015118090   107.94840453   182.79286386
 H     18  17  16     2.033015118090   110.19188274   249.07232423
 H     18  17  16     2.096403950747   110.41173304   134.75654138
 H     19  18  17     2.094188328702   110.18018886   212.10255663
 H     19  18  17     2.074657677120   107.03436639    96.43417636
 H     20  16  13     2.059107891717   111.12434582    90.38994966
 H     20  16  13     2.049982714242   108.24330484   214.67964904
 C     13   4   3     5.712914334443   118.27103159   138.47886324
 C     31  13   4     2.894367125633   116.57121632   150.44760579
 C     32  31  13     2.989950463401   105.94167902   187.61534135
 C     33  32  31     2.869709510817   106.74112046   357.95832753
 C     31  13   4     2.829103687295   134.88511968   325.01044825
 H     31  13   4     2.143735844247    64.42296108    52.74958586
 H     31  13   4     2.059888168835    45.94809214   247.42339180
 H     32  31  13     2.068451790648   113.59695541    66.59968310
 H     32  31  13     2.094188328702   107.16394989   302.48317321
 H     33  32  31     2.074399469190   106.74829598   230.63262729
 H     33  32  31     2.015727560734   103.87078136   118.25673706
 H     34  33  32     2.022801551807   110.64416988   231.02535800
 H     34  33  32     1.998647831352   115.64434568   105.60400246
 H     35  31  13     2.029059062350   115.33274299   290.65429559
 H     35  31  13     2.009339675640   110.41622898    47.75139681
 C     41  33  32     6.804509950848   160.85732338   294.19606326
 C     46  41  33     2.793600749520    91.77090079   197.74191873
 C     47  46  41     3.087606638406   111.38159669   245.32789450
 C     48  47  46     2.868589332707   102.13064385   351.65561208
 C     49  48  47     2.930599084018   111.25993427     1.07628099
 H     46  41  33     2.052941974148    18.33985516    66.91860785
 H     46  41  33     1.961768742982   109.95932877   308.35482314
 H     47  46  41     2.011027338287   116.05080381   117.13507357
 H     47  46  41     2.102102675723   107.00399006   353.26287073
 H     48  47  46     2.041166669724   111.16498640   240.02282126
 H     48  47  46     1.976729412730   118.04628529   114.68902029
 H     49  48  47     2.067156552596   108.44577297   241.75081660
 H     49  48  47     2.089066386428   109.71501011   128.34552972
 H     50  49  48     1.987539169296   113.72656417   245.30623639
 H     50  49  48     2.044226039509   105.27264584   125.29365098
 C     40  33  32     6.161811317383   162.51714983   232.93714944
 C     61  40  33     2.916490938260    71.75301525   182.34903309
 C     62  61  40     2.902744828617   108.57326748   214.42793673
 C     63  62  61     2.992278550962   107.20137925   359.85888268
 C     61  40  33     2.874247979900   150.02719969    82.54273506
 H     61  40  33     2.093932529145    38.75145775    44.28994674
 H     61  40  33     2.010760959408    95.48938125   300.84237518
 H     62  61  40     2.002218123285   118.58551196    84.91990340
 H     62  61  40     2.035735928713   104.84275069   326.46577435
 H     63  62  61     1.983942461374   110.06962666   234.00295301
 H     63  62  61     2.055375812553   111.45138810   119.58885511
 H     64  63  62     1.971936238165   107.86156102   234.42289972
 H     64  63  62     2.051898016809   106.30487493   119.98784453
 H     65  61  40     2.041604003234   118.10868721   204.76070280
 H     65  61  40     2.095211214628   108.79422170   326.69163663
 C     42  34  33     6.633396340265   156.12824819   278.18197235
 C     76  42  34     2.878717269368    80.57456653   100.43376922
 C     77  76  42     2.911221090049   105.82568299   208.33851525
 C     78  77  76     2.926758152397   107.90902177    21.16209728
 C     76  42  34     2.904896946033   153.52541653   353.58306439
 H     76  42  34     2.000790771029    43.73441872   314.42994056
 H     76  42  34     2.116915041836    96.10648589   206.22313229
 H     77  76  42     2.119865095086   111.84261555    86.78727572
 H     77  76  42     2.007739528761   111.92002919   331.13217426
 H     78  77  76     2.112947062636   109.98446237   262.53266830
 H     78  77  76     2.064650121654   104.37246784   135.70420440
 H     79  78  77     2.135975764540   111.62687486   211.20399423
 H     79  78  77     2.046321249529   113.95721690    82.33043494
 H     80  76  42     2.057806772377   107.30412078   194.04887933
 H     80  76  42     2.026153045667   110.52206185   308.67065293

---------------------
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 (  0.6 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     75971
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    138069
          la=0 lb=0:  26759 shell pairs
          la=1 lb=0:  24124 shell pairs
          la=1 lb=1:   5470 shell pairs
          la=2 lb=0:   8705 shell pairs
          la=2 lb=1:   3846 shell pairs
          la=2 lb=2:    697 shell pairs
          la=3 lb=0:   3954 shell pairs
          la=3 lb=1:   1722 shell pairs
          la=3 lb=2:    570 shell pairs
          la=3 lb=3:    124 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 (  0.9 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2841.562712726094 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 111.7 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            ....   2841.5627127261 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                        ... 6.776e-05
Time for diagonalization                   ...    0.286 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.241 sec
Total time needed                          ...    0.539 sec

Time for model grid setup =    1.002 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 (   1.1 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 (   2.9 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                  ...    46933
Total number of batches                      ...      790
Average number of points per batch           ...       59
Average number of grid points per atom       ...      521
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                  ...    95670
Total number of batches                      ...     1536
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1063
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                  ...   206490
Total number of batches                      ...     3271
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2294
UseSFitting                                  ... on

Time for X-Grid setup             =    4.621 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4013152849   0.000000000000 0.03817101  0.00042490  0.2218100 0.7000
  1  -1170.0537212346  -0.652405949635 0.03072076  0.00034033  0.1622577 0.7000
                               ***Turning on DIIS***
  2  -1170.4391879850  -0.385466750429 0.02249139  0.00022662  0.1205874 0.7000
  3  -1174.8141460956  -4.374958110632 0.05608428  0.00049117  0.0889789 0.0000
  4  -1170.9983752135   3.815770882138 0.00518801  0.00009177  0.0078496 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  -1171.25470942  -0.2563342062  0.001029  0.001029  0.002598  0.000040
               *** Restarting incremental Fock matrix formation ***
  6  -1171.22738458   0.0273248431  0.000350  0.000430  0.002753  0.000037
  7  -1171.22751517  -0.0001305973  0.000139  0.000301  0.001160  0.000015
  8  -1171.22753520  -0.0000200247  0.000048  0.000047  0.000287  0.000004
  9  -1171.22753644  -0.0000012421  0.000011  0.000011  0.000054  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.777253630 Eh
New exchange energy                            =   -177.777354311 Eh
Exchange energy change after final integration =     -0.000100680 Eh
Total energy after final integration           =  -1171.227637109 Eh
Final COS-X integration done in                =    39.011 sec

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

Total Energy       :        -1171.22763711 Eh          -31870.72428 eV

Components:
Nuclear Repulsion  :         2841.56271273 Eh           77322.85243 eV
Electronic Energy  :        -4012.79034984 Eh         -109193.57671 eV
One Electron Energy:        -7235.95991064 Eh         -196900.47940 eV
Two Electron Energy:         3223.16956081 Eh           87706.90268 eV
Max COSX asymmetry :            0.00000526 Eh               0.00014 eV

Virial components:
Potential Energy   :        -2342.73376734 Eh          -63749.02675 eV
Kinetic Energy     :         1171.50613023 Eh           31878.30247 eV
Virial Ratio       :            1.99976228


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

  Last Energy change         ...    1.1968e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.9984e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.1406e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.2370e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.4711e-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     -11.217710      -305.2494 
   1   2.0000     -11.216488      -305.2161 
   2   2.0000     -11.215559      -305.1909 
   3   2.0000     -11.214198      -305.1538 
   4   2.0000     -11.212647      -305.1116 
   5   2.0000     -11.212320      -305.1027 
   6   2.0000     -11.209479      -305.0254 
   7   2.0000     -11.209074      -305.0144 
   8   2.0000     -11.207542      -304.9727 
   9   2.0000     -11.207390      -304.9686 
  10   2.0000     -11.207356      -304.9677 
  11   2.0000     -11.207354      -304.9676 
  12   2.0000     -11.207288      -304.9658 
  13   2.0000     -11.206370      -304.9408 
  14   2.0000     -11.206014      -304.9311 
  15   2.0000     -11.204809      -304.8984 
  16   2.0000     -11.204793      -304.8979 
  17   2.0000     -11.203546      -304.8640 
  18   2.0000     -11.203311      -304.8576 
  19   2.0000     -11.203300      -304.8573 
  20   2.0000     -11.201892      -304.8190 
  21   2.0000     -11.201603      -304.8111 
  22   2.0000     -11.201113      -304.7978 
  23   2.0000     -11.200947      -304.7933 
  24   2.0000     -11.200483      -304.7806 
  25   2.0000     -11.200002      -304.7676 
  26   2.0000     -11.198617      -304.7299 
  27   2.0000     -11.197568      -304.7013 
  28   2.0000     -11.194697      -304.6232 
  29   2.0000     -11.190644      -304.5129 
  30   2.0000      -1.122590       -30.5472 
  31   2.0000      -1.113405       -30.2973 
  32   2.0000      -1.110766       -30.2255 
  33   2.0000      -1.106698       -30.1148 
  34   2.0000      -1.106600       -30.1121 
  35   2.0000      -1.097588       -29.8669 
  36   2.0000      -0.981986       -26.7212 
  37   2.0000      -0.976577       -26.5740 
  38   2.0000      -0.964739       -26.2519 
  39   2.0000      -0.963949       -26.2304 
  40   2.0000      -0.962807       -26.1993 
  41   2.0000      -0.961078       -26.1523 
  42   2.0000      -0.958031       -26.0693 
  43   2.0000      -0.956289       -26.0219 
  44   2.0000      -0.953545       -25.9473 
  45   2.0000      -0.953103       -25.9353 
  46   2.0000      -0.952694       -25.9241 
  47   2.0000      -0.949994       -25.8507 
  48   2.0000      -0.780778       -21.2460 
  49   2.0000      -0.776503       -21.1297 
  50   2.0000      -0.774854       -21.0849 
  51   2.0000      -0.773768       -21.0553 
  52   2.0000      -0.773017       -21.0349 
  53   2.0000      -0.771591       -20.9961 
  54   2.0000      -0.771209       -20.9857 
  55   2.0000      -0.768555       -20.9134 
  56   2.0000      -0.766296       -20.8520 
  57   2.0000      -0.762089       -20.7375 
  58   2.0000      -0.759658       -20.6714 
  59   2.0000      -0.756709       -20.5911 
  60   2.0000      -0.669006       -18.2046 
  61   2.0000      -0.665984       -18.1223 
  62   2.0000      -0.663247       -18.0479 
  63   2.0000      -0.659949       -17.9581 
  64   2.0000      -0.653322       -17.7778 
  65   2.0000      -0.651024       -17.7153 
  66   2.0000      -0.643661       -17.5149 
  67   2.0000      -0.638632       -17.3781 
  68   2.0000      -0.634822       -17.2744 
  69   2.0000      -0.633229       -17.2310 
  70   2.0000      -0.631384       -17.1808 
  71   2.0000      -0.631024       -17.1710 
  72   2.0000      -0.587299       -15.9812 
  73   2.0000      -0.584138       -15.8952 
  74   2.0000      -0.580706       -15.8018 
  75   2.0000      -0.578177       -15.7330 
  76   2.0000      -0.576249       -15.6805 
  77   2.0000      -0.575768       -15.6674 
  78   2.0000      -0.573704       -15.6113 
  79   2.0000      -0.572851       -15.5881 
  80   2.0000      -0.571733       -15.5576 
  81   2.0000      -0.568401       -15.4670 
  82   2.0000      -0.565641       -15.3919 
  83   2.0000      -0.562592       -15.3089 
  84   2.0000      -0.493040       -13.4163 
  85   2.0000      -0.491281       -13.3684 
  86   2.0000      -0.488154       -13.2833 
  87   2.0000      -0.487285       -13.2597 
  88   2.0000      -0.480746       -13.0818 
  89   2.0000      -0.479830       -13.0568 
  90   2.0000      -0.478948       -13.0328 
  91   2.0000      -0.478877       -13.0309 
  92   2.0000      -0.476515       -12.9666 
  93   2.0000      -0.473208       -12.8766 
  94   2.0000      -0.471268       -12.8238 
  95   2.0000      -0.471193       -12.8218 
  96   2.0000      -0.469338       -12.7713 
  97   2.0000      -0.469053       -12.7636 
  98   2.0000      -0.468225       -12.7411 
  99   2.0000      -0.464612       -12.6427 
 100   2.0000      -0.463196       -12.6042 
 101   2.0000      -0.461193       -12.5497 
 102   2.0000      -0.459175       -12.4948 
 103   2.0000      -0.457658       -12.4535 
 104   2.0000      -0.455971       -12.4076 
 105   2.0000      -0.455287       -12.3890 
 106   2.0000      -0.451466       -12.2850 
 107   2.0000      -0.448459       -12.2032 
 108   2.0000      -0.446502       -12.1499 
 109   2.0000      -0.445996       -12.1362 
 110   2.0000      -0.445245       -12.1157 
 111   2.0000      -0.443221       -12.0606 
 112   2.0000      -0.441550       -12.0152 
 113   2.0000      -0.439878       -11.9697 
 114   2.0000      -0.437806       -11.9133 
 115   2.0000      -0.437225       -11.8975 
 116   2.0000      -0.432923       -11.7804 
 117   2.0000      -0.432039       -11.7564 
 118   2.0000      -0.429152       -11.6778 
 119   2.0000      -0.420546       -11.4436 
 120   0.0000       0.107733         2.9316 
 121   0.0000       0.120169         3.2700 
 122   0.0000       0.123392         3.3577 
 123   0.0000       0.132567         3.6073 
 124   0.0000       0.133398         3.6300 
 125   0.0000       0.141748         3.8572 
 126   0.0000       0.148508         4.0411 
 127   0.0000       0.152680         4.1546 
 128   0.0000       0.156168         4.2495 
 129   0.0000       0.156530         4.2594 
 130   0.0000       0.162502         4.4219 
 131   0.0000       0.163788         4.4569 
 132   0.0000       0.168718         4.5910 
 133   0.0000       0.173954         4.7335 
 134   0.0000       0.174729         4.7546 
 135   0.0000       0.176122         4.7925 
 136   0.0000       0.181584         4.9412 
 137   0.0000       0.183072         4.9816 
 138   0.0000       0.185916         5.0590 
 139   0.0000       0.187640         5.1059 
 140   0.0000       0.189002         5.1430 
 141   0.0000       0.190820         5.1925 
 142   0.0000       0.194186         5.2841 
 143   0.0000       0.196183         5.3384 
 144   0.0000       0.197553         5.3757 
 145   0.0000       0.200073         5.4443 
 146   0.0000       0.201948         5.4953 
 147   0.0000       0.204277         5.5587 
 148   0.0000       0.207660         5.6507 
 149   0.0000       0.209503         5.7009 
 150   0.0000       0.211433         5.7534 
 151   0.0000       0.213192         5.8013 
 152   0.0000       0.215016         5.8509 
 153   0.0000       0.216863         5.9012 
 154   0.0000       0.222327         6.0498 
 155   0.0000       0.224458         6.1078 
 156   0.0000       0.226272         6.1572 
 157   0.0000       0.229434         6.2432 
 158   0.0000       0.235651         6.4124 
 159   0.0000       0.236910         6.4466 
 160   0.0000       0.242151         6.5893 
 161   0.0000       0.248908         6.7731 
 162   0.0000       0.250404         6.8138 
 163   0.0000       0.251139         6.8338 
 164   0.0000       0.255861         6.9623 
 165   0.0000       0.260825         7.0974 
 166   0.0000       0.264130         7.1873 
 167   0.0000       0.267224         7.2715 
 168   0.0000       0.270162         7.3515 
 169   0.0000       0.273599         7.4450 
 170   0.0000       0.274187         7.4610 
 171   0.0000       0.277772         7.5585 
 172   0.0000       0.279135         7.5957 
 173   0.0000       0.282331         7.6826 
 174   0.0000       0.282851         7.6968 
 175   0.0000       0.285271         7.7626 
 176   0.0000       0.287055         7.8112 
 177   0.0000       0.288424         7.8484 
 178   0.0000       0.289296         7.8721 
 179   0.0000       0.289928         7.8893 
 180   0.0000       0.292257         7.9527 
 181   0.0000       0.294130         8.0037 
 182   0.0000       0.297037         8.0828 
 183   0.0000       0.300898         8.1879 
 184   0.0000       0.301714         8.2100 
 185   0.0000       0.306215         8.3325 
 186   0.0000       0.307878         8.3778 
 187   0.0000       0.309384         8.4188 
 188   0.0000       0.313022         8.5178 
 189   0.0000       0.313853         8.5404 
 190   0.0000       0.316408         8.6099 
 191   0.0000       0.318889         8.6774 
 192   0.0000       0.321272         8.7423 
 193   0.0000       0.324183         8.8215 
 194   0.0000       0.326773         8.8919 
 195   0.0000       0.327664         8.9162 
 196   0.0000       0.329611         8.9692 
 197   0.0000       0.331949         9.0328 
 198   0.0000       0.336512         9.1570 
 199   0.0000       0.341836         9.3018 
 200   0.0000       0.344198         9.3661 
 201   0.0000       0.346829         9.4377 
 202   0.0000       0.349076         9.4988 
 203   0.0000       0.353863         9.6291 
 204   0.0000       0.356457         9.6997 
 205   0.0000       0.358893         9.7660 
 206   0.0000       0.362754         9.8711 
 207   0.0000       0.365970         9.9586 
 208   0.0000       0.369806        10.0629 
 209   0.0000       0.370299        10.0764 
 210   0.0000       0.373862        10.1733 
 211   0.0000       0.377084        10.2610 
 212   0.0000       0.380168        10.3449 
 213   0.0000       0.383856        10.4452 
 214   0.0000       0.384848        10.4722 
 215   0.0000       0.391461        10.6522 
 216   0.0000       0.394390        10.7319 
 217   0.0000       0.395906        10.7732 
 218   0.0000       0.401692        10.9306 
 219   0.0000       0.404106        10.9963 
 220   0.0000       0.406934        11.0732 
 221   0.0000       0.408663        11.1203 
 222   0.0000       0.410999        11.1839 
 223   0.0000       0.416386        11.3304 
 224   0.0000       0.416913        11.3448 
 225   0.0000       0.419484        11.4148 
 226   0.0000       0.423026        11.5111 
 227   0.0000       0.426129        11.5956 
 228   0.0000       0.430676        11.7193 
 229   0.0000       0.433687        11.8012 
 230   0.0000       0.437409        11.9025 
 231   0.0000       0.440472        11.9858 
 232   0.0000       0.445066        12.1109 
 233   0.0000       0.448824        12.2131 
 234   0.0000       0.454296        12.3620 
 235   0.0000       0.463716        12.6184 
 236   0.0000       0.465050        12.6546 
 237   0.0000       0.469557        12.7773 
 238   0.0000       0.474065        12.9000 
 239   0.0000       0.478450        13.0193 
 240   0.0000       0.480241        13.0680 
 241   0.0000       0.487417        13.2633 
 242   0.0000       0.488901        13.3037 
 243   0.0000       0.497051        13.5254 
 244   0.0000       0.498686        13.5699 
 245   0.0000       0.504859        13.7379 
 246   0.0000       0.508797        13.8451 
 247   0.0000       0.511002        13.9051 
 248   0.0000       0.514394        13.9974 
 249   0.0000       0.517833        14.0910 
 250   0.0000       0.519142        14.1266 
 251   0.0000       0.521907        14.2018 
 252   0.0000       0.525683        14.3045 
 253   0.0000       0.529130        14.3984 
 254   0.0000       0.532665        14.4946 
 255   0.0000       0.532910        14.5012 
 256   0.0000       0.534921        14.5559 
 257   0.0000       0.537066        14.6143 
 258   0.0000       0.540198        14.6995 
 259   0.0000       0.541954        14.7473 
 260   0.0000       0.545678        14.8486 
 261   0.0000       0.547829        14.9072 
 262   0.0000       0.548198        14.9172 
 263   0.0000       0.551194        14.9987 
 264   0.0000       0.552538        15.0353 
 265   0.0000       0.558141        15.1878 
 266   0.0000       0.561625        15.2826 
 267   0.0000       0.562712        15.3122 
 268   0.0000       0.566834        15.4243 
 269   0.0000       0.568316        15.4647 
 270   0.0000       0.570764        15.5313 
 271   0.0000       0.572487        15.5782 
 272   0.0000       0.575575        15.6622 
 273   0.0000       0.576430        15.6854 
 274   0.0000       0.579621        15.7723 
 275   0.0000       0.582080        15.8392 
 276   0.0000       0.582716        15.8565 
 277   0.0000       0.585264        15.9258 
 278   0.0000       0.586088        15.9483 
 279   0.0000       0.588650        16.0180 
 280   0.0000       0.589068        16.0294 
 281   0.0000       0.595439        16.2027 
 282   0.0000       0.596108        16.2209 
 283   0.0000       0.598737        16.2925 
 284   0.0000       0.599971        16.3260 
 285   0.0000       0.600459        16.3393 
 286   0.0000       0.603170        16.4131 
 287   0.0000       0.603706        16.4277 
 288   0.0000       0.606299        16.4982 
 289   0.0000       0.607879        16.5412 
 290   0.0000       0.611027        16.6269 
 291   0.0000       0.611074        16.6282 
 292   0.0000       0.611953        16.6521 
 293   0.0000       0.616626        16.7793 
 294   0.0000       0.617033        16.7903 
 295   0.0000       0.619302        16.8521 
 296   0.0000       0.619998        16.8710 
 297   0.0000       0.620847        16.8941 
 298   0.0000       0.623310        16.9611 
 299   0.0000       0.624347        16.9894 
 300   0.0000       0.627198        17.0669 
 301   0.0000       0.628917        17.1137 
 302   0.0000       0.632078        17.1997 
 303   0.0000       0.635591        17.2953 
 304   0.0000       0.636616        17.3232 
 305   0.0000       0.637474        17.3466 
 306   0.0000       0.641484        17.4557 
 307   0.0000       0.644206        17.5297 
 308   0.0000       0.646427        17.5902 
 309   0.0000       0.646976        17.6051 
 310   0.0000       0.648255        17.6399 
 311   0.0000       0.651694        17.7335 
 312   0.0000       0.654273        17.8037 
 313   0.0000       0.656022        17.8513 
 314   0.0000       0.656406        17.8617 
 315   0.0000       0.661464        17.9994 
 316   0.0000       0.662841        18.0368 
 317   0.0000       0.666734        18.1428 
 318   0.0000       0.668748        18.1976 
 319   0.0000       0.671638        18.2762 
 320   0.0000       0.676892        18.4192 
 321   0.0000       0.677903        18.4467 
 322   0.0000       0.680502        18.5174 
 323   0.0000       0.684246        18.6193 
 324   0.0000       0.688069        18.7233 
 325   0.0000       0.691202        18.8086 
 326   0.0000       0.693863        18.8810 
 327   0.0000       0.696570        18.9546 
 328   0.0000       0.702221        19.1084 
 329   0.0000       0.705569        19.1995 
 330   0.0000       0.706897        19.2356 
 331   0.0000       0.710203        19.3256 
 332   0.0000       0.711395        19.3580 
 333   0.0000       0.713948        19.4275 
 334   0.0000       0.715893        19.4804 
 335   0.0000       0.719796        19.5867 
 336   0.0000       0.724075        19.7031 
 337   0.0000       0.724477        19.7140 
 338   0.0000       0.726345        19.7649 
 339   0.0000       0.728367        19.8199 
 340   0.0000       0.733080        19.9481 
 341   0.0000       0.736620        20.0445 
 342   0.0000       0.738957        20.1080 
 343   0.0000       0.740605        20.1529 
 344   0.0000       0.743253        20.2249 
 345   0.0000       0.745826        20.2950 
 346   0.0000       0.748314        20.3627 
 347   0.0000       0.750251        20.4154 
 348   0.0000       0.756713        20.5912 
 349   0.0000       0.759542        20.6682 
 350   0.0000       0.762226        20.7412 
 351   0.0000       0.764339        20.7987 
 352   0.0000       0.769730        20.9454 
 353   0.0000       0.775631        21.1060 
 354   0.0000       0.779017        21.1981 
 355   0.0000       0.789909        21.4945 
 356   0.0000       0.793820        21.6009 
 357   0.0000       0.795616        21.6498 
 358   0.0000       0.799831        21.7645 
 359   0.0000       0.804053        21.8794 
 360   0.0000       0.807642        21.9771 
 361   0.0000       0.816065        22.2062 
 362   0.0000       0.819068        22.2880 
 363   0.0000       0.823400        22.4058 
 364   0.0000       0.828097        22.5337 
 365   0.0000       0.838829        22.8257 
 366   0.0000       0.844312        22.9749 
 367   0.0000       0.849041        23.1036 
 368   0.0000       0.849816        23.1247 
 369   0.0000       0.855068        23.2676 
 370   0.0000       0.855646        23.2833 
 371   0.0000       0.858621        23.3643 
 372   0.0000       0.864397        23.5214 
 373   0.0000       0.866395        23.5758 
 374   0.0000       0.870736        23.6939 
 375   0.0000       0.871845        23.7241 
 376   0.0000       0.875282        23.8176 
 377   0.0000       0.879996        23.9459 
 378   0.0000       0.884226        24.0610 
 379   0.0000       0.887023        24.1371 
 380   0.0000       0.894447        24.3391 
 381   0.0000       0.897867        24.4322 
 382   0.0000       0.905823        24.6487 
 383   0.0000       0.915649        24.9161 
 384   0.0000       0.918125        24.9835 
 385   0.0000       0.924364        25.1532 
 386   0.0000       0.929705        25.2986 
 387   0.0000       0.938581        25.5401 
 388   0.0000       0.941542        25.6207 
 389   0.0000       0.947589        25.7852 
 390   0.0000       0.950864        25.8743 
 391   0.0000       0.966138        26.2899 
 392   0.0000       0.973594        26.4928 
 393   0.0000       0.980614        26.6839 
 394   0.0000       0.996605        27.1190 
 395   0.0000       1.001342        27.2479 
 396   0.0000       1.039720        28.2922 
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 1048   0.0000       3.968949       108.0006 
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 1064   0.0000       4.068058       110.6975 
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 1066   0.0000       4.084367       111.1413 
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 1077   0.0000       4.151006       112.9546 
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 1083   0.0000       4.192235       114.0765 
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 1086   0.0000       4.198558       114.2486 
 1087   0.0000       4.202156       114.3465 
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 1091   0.0000       4.220437       114.8439 
 1092   0.0000       4.223770       114.9346 
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 1107   0.0000       4.294076       116.8478 
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 1119   0.0000       4.351651       118.4144 
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 1126   0.0000       4.389302       119.4390 
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 1128   0.0000       4.397133       119.6521 
 1129   0.0000       4.402785       119.8059 
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 1133   0.0000       4.421374       120.3117 
 1134   0.0000       4.426913       120.4624 
 1135   0.0000       4.431452       120.5859 
 1136   0.0000       4.439271       120.7987 
 1137   0.0000       4.442324       120.8818 
 1138   0.0000       4.446637       120.9991 
 1139   0.0000       4.454139       121.2033 
 1140   0.0000       4.464498       121.4852 
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 1143   0.0000       4.490833       122.2018 
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 1147   0.0000       4.529929       123.2656 
 1148   0.0000       4.534334       123.3855 
 1149   0.0000       4.534948       123.4022 
 1150   0.0000       4.550459       123.8243 
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 1157   0.0000       4.596190       125.0687 
 1158   0.0000       4.600712       125.1917 
 1159   0.0000       4.602010       125.2271 
 1160   0.0000       4.608494       125.4035 
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 1167   0.0000       4.638334       126.2155 
 1168   0.0000       4.658039       126.7517 
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 1178   0.0000       4.746885       129.1693 
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 1180   0.0000       4.754089       129.3653 
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 1185   0.0000       4.775939       129.9599 
 1186   0.0000       4.781801       130.1194 
 1187   0.0000       4.801296       130.6499 
 1188   0.0000       4.808264       130.8395 
 1189   0.0000       4.812889       130.9654 
 1190   0.0000       4.820218       131.1648 
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 1196   0.0000       4.866032       132.4115 
 1197   0.0000       4.879366       132.7743 
 1198   0.0000       4.881966       132.8450 
 1199   0.0000       4.885391       132.9383 
 1200   0.0000       4.892054       133.1195 
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 1202   0.0000       4.906722       133.5187 
 1203   0.0000       4.907629       133.5434 
 1204   0.0000       4.913517       133.7036 
 1205   0.0000       4.915507       133.7577 
 1206   0.0000       4.983445       135.6064 
 1207   0.0000       4.987289       135.7110 
 1208   0.0000       5.007086       136.2497 
 1209   0.0000       5.047999       137.3630 
 1210   0.0000       5.053482       137.5122 
 1211   0.0000       5.069310       137.9429 
 1212   0.0000       5.087418       138.4357 
 1213   0.0000       5.091455       138.5455 
 1214   0.0000       5.098721       138.7432 
 1215   0.0000       5.105422       138.9256 
 1216   0.0000       5.118783       139.2892 
 1217   0.0000       5.132497       139.6623 
 1218   0.0000       5.145431       140.0143 
 1219   0.0000       5.158902       140.3809 
 1220   0.0000       5.171734       140.7300 
 1221   0.0000       5.179990       140.9547 
 1222   0.0000       5.185281       141.0987 
 1223   0.0000       5.189917       141.2248 
 1224   0.0000       5.201537       141.5410 
 1225   0.0000       5.209103       141.7469 
 1226   0.0000       5.212918       141.8507 
 1227   0.0000       5.219190       142.0214 
 1228   0.0000       5.237014       142.5064 
 1229   0.0000       5.243107       142.6722 
 1230   0.0000       5.253368       142.9514 
 1231   0.0000       5.258392       143.0881 
 1232   0.0000       5.271662       143.4492 
 1233   0.0000       5.273716       143.5051 
 1234   0.0000       5.275178       143.5449 
 1235   0.0000       5.280953       143.7020 
 1236   0.0000       5.286088       143.8418 
 1237   0.0000       5.292507       144.0164 
 1238   0.0000       5.293851       144.0530 
 1239   0.0000       5.295612       144.1009 
 1240   0.0000       5.299450       144.2054 
 1241   0.0000       5.317540       144.6976 
 1242   0.0000       5.321212       144.7976 
 1243   0.0000       5.326141       144.9317 
 1244   0.0000       5.333465       145.1310 
 1245   0.0000       5.341553       145.3511 
 1246   0.0000       5.353184       145.6675 
 1247   0.0000       5.367277       146.0510 
 1248   0.0000       5.382929       146.4769 
 1249   0.0000       5.393712       146.7704 
 1250   0.0000       5.394879       146.8021 
 1251   0.0000       5.397726       146.8796 
 1252   0.0000       5.420918       147.5107 
 1253   0.0000       5.423806       147.5893 
 1254   0.0000       5.427901       147.7007 
 1255   0.0000       5.438568       147.9910 
 1256   0.0000       5.441180       148.0620 
 1257   0.0000       5.458188       148.5249 
 1258   0.0000       5.472105       148.9035 
 1259   0.0000       5.476414       149.0208 
 1260   0.0000      23.287792       633.6930 
 1261   0.0000      23.304466       634.1468 
 1262   0.0000      23.318576       634.5307 
 1263   0.0000      23.346903       635.3015 
 1264   0.0000      23.369540       635.9175 
 1265   0.0000      23.381392       636.2400 
 1266   0.0000      23.520694       640.0306 
 1267   0.0000      23.564709       641.2283 
 1268   0.0000      23.599240       642.1680 
 1269   0.0000      23.601150       642.2199 
 1270   0.0000      23.610648       642.4784 
 1271   0.0000      23.624063       642.8434 
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 1273   0.0000      23.635726       643.1608 
 1274   0.0000      23.644051       643.3873 
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 1276   0.0000      23.667177       644.0166 
 1277   0.0000      23.680771       644.3865 
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 1279   0.0000      23.699120       644.8858 
 1280   0.0000      23.700975       644.9363 
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 1283   0.0000      23.726547       645.6322 
 1284   0.0000      23.746545       646.1763 
 1285   0.0000      23.756082       646.4359 
 1286   0.0000      23.759109       646.5182 
 1287   0.0000      23.764877       646.6752 
 1288   0.0000      23.807189       647.8265 
 1289   0.0000      23.828395       648.4036 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.180257
   1 C :   -0.139040
   2 C :   -0.107989
   3 C :   -0.216538
   4 C :   -0.116220
   5 H :    0.073597
   6 H :    0.076341
   7 H :    0.073435
   8 H :    0.077621
   9 H :    0.083120
  10 H :    0.067404
  11 H :    0.066045
  12 H :    0.087316
  13 H :    0.072761
  14 H :    0.082387
  15 C :   -0.205839
  16 C :   -0.104230
  17 C :   -0.186550
  18 C :   -0.161852
  19 C :   -0.135058
  20 H :    0.077886
  21 H :    0.076025
  22 H :    0.033582
  23 H :    0.095398
  24 H :    0.079443
  25 H :    0.087879
  26 H :    0.091265
  27 H :    0.081676
  28 H :    0.087745
  29 H :    0.079457
  30 C :   -0.176143
  31 C :   -0.169863
  32 C :   -0.124998
  33 C :   -0.128800
  34 C :   -0.155799
  35 H :    0.079913
  36 H :    0.077165
  37 H :    0.094464
  38 H :    0.082740
  39 H :    0.057640
  40 H :    0.061420
  41 H :    0.077870
  42 H :    0.078565
  43 H :    0.075573
  44 H :    0.072107
  45 C :   -0.078003
  46 C :   -0.184803
  47 C :   -0.170569
  48 C :   -0.168148
  49 C :   -0.172066
  50 H :    0.051219
  51 H :    0.081088
  52 H :    0.091956
  53 H :    0.070843
  54 H :    0.074181
  55 H :    0.089966
  56 H :    0.072592
  57 H :    0.080174
  58 H :    0.084922
  59 H :    0.076190
  60 C :   -0.154508
  61 C :   -0.137776
  62 C :   -0.201225
  63 C :   -0.149156
  64 C :   -0.165102
  65 H :    0.081147
  66 H :    0.071938
  67 H :    0.092627
  68 H :    0.053587
  69 H :    0.082967
  70 H :    0.083160
  71 H :    0.084281
  72 H :    0.081219
  73 H :    0.094628
  74 H :    0.082915
  75 C :   -0.150945
  76 C :   -0.210616
  77 C :   -0.141182
  78 C :   -0.145239
  79 C :   -0.170291
  80 H :    0.093490
  81 H :    0.068915
  82 H :    0.079115
  83 H :    0.085735
  84 H :    0.088488
  85 H :    0.071485
  86 H :    0.085000
  87 H :    0.084191
  88 H :    0.076545
  89 H :    0.086401
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.250866
   1 C :   -0.243440
   2 C :   -0.238237
   3 C :   -0.272397
   4 C :   -0.227146
   5 H :    0.115622
   6 H :    0.114513
   7 H :    0.127143
   8 H :    0.127282
   9 H :    0.124571
  10 H :    0.126533
  11 H :    0.125800
  12 H :    0.119269
  13 H :    0.127702
  14 H :    0.121548
  15 C :   -0.254411
  16 C :   -0.250235
  17 C :   -0.241429
  18 C :   -0.229587
  19 C :   -0.235462
  20 H :    0.120400
  21 H :    0.129119
  22 H :    0.130744
  23 H :    0.118366
  24 H :    0.115635
  25 H :    0.121909
  26 H :    0.119015
  27 H :    0.122978
  28 H :    0.118920
  29 H :    0.122739
  30 C :   -0.255524
  31 C :   -0.230889
  32 C :   -0.230352
  33 C :   -0.238282
  34 C :   -0.251219
  35 H :    0.134184
  36 H :    0.120251
  37 H :    0.114514
  38 H :    0.122040
  39 H :    0.120566
  40 H :    0.115351
  41 H :    0.121881
  42 H :    0.122938
  43 H :    0.117341
  44 H :    0.118074
  45 C :   -0.247668
  46 C :   -0.234055
  47 C :   -0.222242
  48 C :   -0.253356
  49 C :   -0.224766
  50 H :    0.130331
  51 H :    0.116028
  52 H :    0.111594
  53 H :    0.128864
  54 H :    0.117565
  55 H :    0.105554
  56 H :    0.120927
  57 H :    0.119037
  58 H :    0.111750
  59 H :    0.120587
  60 C :   -0.249936
  61 C :   -0.246325
  62 C :   -0.234199
  63 C :   -0.212191
  64 C :   -0.226582
  65 H :    0.127592
  66 H :    0.113449
  67 H :    0.112609
  68 H :    0.121058
  69 H :    0.108717
  70 H :    0.117019
  71 H :    0.105973
  72 H :    0.115690
  73 H :    0.117284
  74 H :    0.123900
  75 C :   -0.244148
  76 C :   -0.249871
  77 C :   -0.240005
  78 C :   -0.233310
  79 C :   -0.244338
  80 H :    0.110583
  81 H :    0.129181
  82 H :    0.123826
  83 H :    0.114323
  84 H :    0.129372
  85 H :    0.122604
  86 H :    0.126782
  87 H :    0.117950
  88 H :    0.122888
  89 H :    0.112482

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.749034  s :     2.749034
      pz      :     1.023349  p :     3.030640
      px      :     1.026090
      py      :     0.981201
      dz2     :     0.088988  d :     0.425371
      dxz     :     0.065165
      dyz     :     0.080214
      dx2y2   :     0.075971
      dxy     :     0.115033
      f0      :     0.004103  f :     0.045820
      f+1     :     0.007662
      f-1     :     0.005481
      f+2     :     0.005714
      f-2     :     0.007778
      f+3     :     0.006898
      f-3     :     0.008185
  1 C s       :     2.762341  s :     2.762341
      pz      :     1.008145  p :     3.016745
      px      :     1.020149
      py      :     0.988451
      dz2     :     0.059437  d :     0.418359
      dxz     :     0.086571
      dyz     :     0.108725
      dx2y2   :     0.095704
      dxy     :     0.067922
      f0      :     0.005224  f :     0.045995
      f+1     :     0.007289
      f-1     :     0.006880
      f+2     :     0.006247
      f-2     :     0.006286
      f+3     :     0.007029
      f-3     :     0.007038
  2 C s       :     2.763503  s :     2.763503
      pz      :     0.997826  p :     3.018685
      px      :     1.025514
      py      :     0.995345
      dz2     :     0.098647  d :     0.412003
      dxz     :     0.056397
      dyz     :     0.060825
      dx2y2   :     0.088176
      dxy     :     0.107957
      f0      :     0.005781  f :     0.044046
      f+1     :     0.002838
      f-1     :     0.003924
      f+2     :     0.007489
      f-2     :     0.009190
      f+3     :     0.008105
      f-3     :     0.006720
  3 C s       :     2.754220  s :     2.754220
      pz      :     1.009205  p :     3.024395
      px      :     1.014502
      py      :     1.000687
      dz2     :     0.084374  d :     0.445964
      dxz     :     0.121226
      dyz     :     0.057187
      dx2y2   :     0.120430
      dxy     :     0.062748
      f0      :     0.006111  f :     0.047818
      f+1     :     0.007524
      f-1     :     0.006330
      f+2     :     0.007151
      f-2     :     0.006261
      f+3     :     0.007522
      f-3     :     0.006919
  4 C s       :     2.763003  s :     2.763003
      pz      :     1.016581  p :     3.018067
      px      :     1.005739
      py      :     0.995747
      dz2     :     0.101539  d :     0.403253
      dxz     :     0.043762
      dyz     :     0.092674
      dx2y2   :     0.104864
      dxy     :     0.060413
      f0      :     0.005738  f :     0.042823
      f+1     :     0.005659
      f-1     :     0.006329
      f+2     :     0.006401
      f-2     :     0.007112
      f+3     :     0.006707
      f-3     :     0.004878
  5 H s       :     0.820254  s :     0.820254
      pz      :     0.029940  p :     0.064124
      px      :     0.016968
      py      :     0.017215
  6 H s       :     0.821418  s :     0.821418
      pz      :     0.017540  p :     0.064068
      px      :     0.021909
      py      :     0.024619
  7 H s       :     0.816063  s :     0.816063
      pz      :     0.023041  p :     0.056795
      px      :     0.012476
      py      :     0.021278
  8 H s       :     0.815874  s :     0.815874
      pz      :     0.019534  p :     0.056845
      px      :     0.025363
      py      :     0.011948
  9 H s       :     0.819419  s :     0.819419
      pz      :     0.033026  p :     0.056010
      px      :     0.011886
      py      :     0.011098
 10 H s       :     0.811783  s :     0.811783
      pz      :     0.016637  p :     0.061684
      px      :     0.024578
      py      :     0.020469
 11 H s       :     0.821260  s :     0.821260
      pz      :     0.021445  p :     0.052940
      px      :     0.020222
      py      :     0.011273
 12 H s       :     0.819453  s :     0.819453
      pz      :     0.014230  p :     0.061278
      px      :     0.013445
      py      :     0.033603
 13 H s       :     0.812251  s :     0.812251
      pz      :     0.013983  p :     0.060047
      px      :     0.032906
      py      :     0.013158
 14 H s       :     0.816565  s :     0.816565
      pz      :     0.030702  p :     0.061887
      px      :     0.014931
      py      :     0.016254
 15 C s       :     2.777237  s :     2.777237
      pz      :     1.016179  p :     3.018796
      px      :     1.001141
      py      :     1.001476
      dz2     :     0.102830  d :     0.416334
      dxz     :     0.068023
      dyz     :     0.093953
      dx2y2   :     0.052092
      dxy     :     0.099436
      f0      :     0.008140  f :     0.042043
      f+1     :     0.005329
      f-1     :     0.006456
      f+2     :     0.006292
      f-2     :     0.007459
      f+3     :     0.004201
      f-3     :     0.004166
 16 C s       :     2.770966  s :     2.770966
      pz      :     1.012586  p :     3.029512
      px      :     1.004214
      py      :     1.012713
      dz2     :     0.096264  d :     0.407342
      dxz     :     0.034184
      dyz     :     0.102118
      dx2y2   :     0.099027
      dxy     :     0.075749
      f0      :     0.003850  f :     0.042415
      f+1     :     0.004176
      f-1     :     0.008731
      f+2     :     0.005544
      f-2     :     0.008261
      f+3     :     0.005696
      f-3     :     0.006157
 17 C s       :     2.777830  s :     2.777830
      pz      :     1.004667  p :     3.031050
      px      :     1.021202
      py      :     1.005180
      dz2     :     0.075044  d :     0.393054
      dxz     :     0.080081
      dyz     :     0.085255
      dx2y2   :     0.051151
      dxy     :     0.101524
      f0      :     0.005614  f :     0.039495
      f+1     :     0.004413
      f-1     :     0.007970
      f+2     :     0.004939
      f-2     :     0.005169
      f+3     :     0.005436
      f-3     :     0.005955
 18 C s       :     2.789743  s :     2.789743
      pz      :     1.004362  p :     3.019327
      px      :     1.012935
      py      :     1.002030
      dz2     :     0.066683  d :     0.383510
      dxz     :     0.060236
      dyz     :     0.108940
      dx2y2   :     0.088185
      dxy     :     0.059465
      f0      :     0.005892  f :     0.037008
      f+1     :     0.005282
      f-1     :     0.005217
      f+2     :     0.005571
      f-2     :     0.004813
      f+3     :     0.004816
      f-3     :     0.005416
 19 C s       :     2.778856  s :     2.778856
      pz      :     1.013370  p :     3.028287
      px      :     1.013878
      py      :     1.001038
      dz2     :     0.069673  d :     0.388267
      dxz     :     0.099961
      dyz     :     0.075466
      dx2y2   :     0.056603
      dxy     :     0.086565
      f0      :     0.006571  f :     0.040052
      f+1     :     0.005194
      f-1     :     0.006698
      f+2     :     0.007135
      f-2     :     0.004521
      f+3     :     0.003305
      f-3     :     0.006628
 20 H s       :     0.821195  s :     0.821195
      pz      :     0.014301  p :     0.058405
      px      :     0.019925
      py      :     0.024179
 21 H s       :     0.818919  s :     0.818919
      pz      :     0.010499  p :     0.051962
      px      :     0.028433
      py      :     0.013030
 22 H s       :     0.814513  s :     0.814513
      pz      :     0.011519  p :     0.054743
      px      :     0.031023
      py      :     0.012201
 23 H s       :     0.820094  s :     0.820094
      pz      :     0.030834  p :     0.061540
      px      :     0.014175
      py      :     0.016531
 24 H s       :     0.823040  s :     0.823040
      pz      :     0.014754  p :     0.061325
      px      :     0.022740
      py      :     0.023831
 25 H s       :     0.821844  s :     0.821844
      pz      :     0.023313  p :     0.056246
      px      :     0.018162
      py      :     0.014772
 26 H s       :     0.824387  s :     0.824387
      pz      :     0.021057  p :     0.056599
      px      :     0.011714
      py      :     0.023828
 27 H s       :     0.818964  s :     0.818964
      pz      :     0.014442  p :     0.058058
      px      :     0.030448
      py      :     0.013168
 28 H s       :     0.822183  s :     0.822183
      pz      :     0.023855  p :     0.058897
      px      :     0.022351
      py      :     0.012692
 29 H s       :     0.817844  s :     0.817844
      pz      :     0.013341  p :     0.059417
      px      :     0.024240
      py      :     0.021836
 30 C s       :     2.768222  s :     2.768222
      pz      :     1.016108  p :     3.024147
      px      :     1.006759
      py      :     1.001279
      dz2     :     0.082937  d :     0.419083
      dxz     :     0.072694
      dyz     :     0.112727
      dx2y2   :     0.095618
      dxy     :     0.055107
      f0      :     0.008744  f :     0.044072
      f+1     :     0.004644
      f-1     :     0.006230
      f+2     :     0.005285
      f-2     :     0.009265
      f+3     :     0.006160
      f-3     :     0.003746
 31 C s       :     2.784731  s :     2.784731
      pz      :     1.008607  p :     3.022155
      px      :     1.002969
      py      :     1.010579
      dz2     :     0.100613  d :     0.384583
      dxz     :     0.043219
      dyz     :     0.065031
      dx2y2   :     0.069379
      dxy     :     0.106340
      f0      :     0.003216  f :     0.039421
      f+1     :     0.004440
      f-1     :     0.007027
      f+2     :     0.006945
      f-2     :     0.005936
      f+3     :     0.005532
      f-3     :     0.006324
 32 C s       :     2.772646  s :     2.772646
      pz      :     1.016957  p :     3.030147
      px      :     1.006711
      py      :     1.006479
      dz2     :     0.077588  d :     0.387584
      dxz     :     0.103634
      dyz     :     0.057609
      dx2y2   :     0.091640
      dxy     :     0.057113
      f0      :     0.005178  f :     0.039976
      f+1     :     0.007010
      f-1     :     0.005550
      f+2     :     0.005628
      f-2     :     0.005669
      f+3     :     0.005627
      f-3     :     0.005314
 33 C s       :     2.754237  s :     2.754237
      pz      :     1.009637  p :     3.029294
      px      :     1.013970
      py      :     1.005688
      dz2     :     0.079855  d :     0.410653
      dxz     :     0.061834
      dyz     :     0.099405
      dx2y2   :     0.068904
      dxy     :     0.100655
      f0      :     0.005107  f :     0.044098
      f+1     :     0.006315
      f-1     :     0.006702
      f+2     :     0.005674
      f-2     :     0.006605
      f+3     :     0.005333
      f-3     :     0.008361
 34 C s       :     2.752957  s :     2.752957
      pz      :     1.007232  p :     3.020977
      px      :     1.011784
      py      :     1.001960
      dz2     :     0.099460  d :     0.431732
      dxz     :     0.101798
      dyz     :     0.061261
      dx2y2   :     0.082766
      dxy     :     0.086446
      f0      :     0.006239  f :     0.045553
      f+1     :     0.007321
      f-1     :     0.006324
      f+2     :     0.004889
      f-2     :     0.008009
      f+3     :     0.008746
      f-3     :     0.004026
 35 H s       :     0.814883  s :     0.814883
      pz      :     0.016482  p :     0.050932
      px      :     0.012287
      py      :     0.022163
 36 H s       :     0.821060  s :     0.821060
      pz      :     0.013957  p :     0.058689
      px      :     0.032323
      py      :     0.012409
 37 H s       :     0.825746  s :     0.825746
      pz      :     0.012202  p :     0.059739
      px      :     0.026153
      py      :     0.021384
 38 H s       :     0.821988  s :     0.821988
      pz      :     0.029866  p :     0.055972
      px      :     0.012562
      py      :     0.013545
 39 H s       :     0.820969  s :     0.820969
      pz      :     0.012286  p :     0.058465
      px      :     0.014145
      py      :     0.032034
 40 H s       :     0.821354  s :     0.821354
      pz      :     0.026991  p :     0.063294
      px      :     0.022311
      py      :     0.013992
 41 H s       :     0.816918  s :     0.816918
      pz      :     0.027299  p :     0.061202
      px      :     0.014060
      py      :     0.019843
 42 H s       :     0.812850  s :     0.812850
      pz      :     0.014466  p :     0.064212
      px      :     0.027769
      py      :     0.021976
 43 H s       :     0.821998  s :     0.821998
      pz      :     0.028487  p :     0.060661
      px      :     0.017208
      py      :     0.014966
 44 H s       :     0.819987  s :     0.819987
      pz      :     0.014283  p :     0.061939
      px      :     0.017728
      py      :     0.029928
 45 C s       :     2.756981  s :     2.756981
      pz      :     0.997938  p :     3.035760
      px      :     1.011275
      py      :     1.026547
      dz2     :     0.068911  d :     0.409332
      dxz     :     0.094470
      dyz     :     0.088769
      dx2y2   :     0.071528
      dxy     :     0.085655
      f0      :     0.009785  f :     0.045594
      f+1     :     0.003812
      f-1     :     0.006827
      f+2     :     0.006785
      f-2     :     0.004838
      f+3     :     0.004386
      f-3     :     0.009161
 46 C s       :     2.779285  s :     2.779285
      pz      :     0.978814  p :     3.016334
      px      :     1.022278
      py      :     1.015243
      dz2     :     0.065610  d :     0.397779
      dxz     :     0.051889
      dyz     :     0.116235
      dx2y2   :     0.095394
      dxy     :     0.068651
      f0      :     0.006429  f :     0.040657
      f+1     :     0.004717
      f-1     :     0.004861
      f+2     :     0.003612
      f-2     :     0.009344
      f+3     :     0.005649
      f-3     :     0.006044
 47 C s       :     2.781406  s :     2.781406
      pz      :     0.985356  p :     3.034833
      px      :     1.031608
      py      :     1.017870
      dz2     :     0.082742  d :     0.367836
      dxz     :     0.072641
      dyz     :     0.073004
      dx2y2   :     0.060792
      dxy     :     0.078656
      f0      :     0.005145  f :     0.038166
      f+1     :     0.003026
      f-1     :     0.009051
      f+2     :     0.008186
      f-2     :     0.004218
      f+3     :     0.005369
      f-3     :     0.003171
 48 C s       :     2.775107  s :     2.775107
      pz      :     0.997189  p :     3.024038
      px      :     1.015931
      py      :     1.010918
      dz2     :     0.071853  d :     0.412105
      dxz     :     0.083627
      dyz     :     0.096226
      dx2y2   :     0.083616
      dxy     :     0.076783
      f0      :     0.004520  f :     0.042106
      f+1     :     0.004651
      f-1     :     0.009394
      f+2     :     0.005049
      f-2     :     0.006202
      f+3     :     0.004729
      f-3     :     0.007561
 49 C s       :     2.772909  s :     2.772909
      pz      :     0.997839  p :     3.027031
      px      :     1.020479
      py      :     1.008713
      dz2     :     0.099341  d :     0.385201
      dxz     :     0.057140
      dyz     :     0.095232
      dx2y2   :     0.062713
      dxy     :     0.070775
      f0      :     0.006336  f :     0.039625
      f+1     :     0.006725
      f-1     :     0.007355
      f+2     :     0.004804
      f-2     :     0.006716
      f+3     :     0.004993
      f-3     :     0.002696
 50 H s       :     0.811065  s :     0.811065
      pz      :     0.018353  p :     0.058603
      px      :     0.026351
      py      :     0.013899
 51 H s       :     0.817100  s :     0.817100
      pz      :     0.017751  p :     0.066872
      px      :     0.025327
      py      :     0.023794
 52 H s       :     0.824891  s :     0.824891
      pz      :     0.015361  p :     0.063516
      px      :     0.035076
      py      :     0.013079
 53 H s       :     0.815422  s :     0.815422
      pz      :     0.019239  p :     0.055714
      px      :     0.016906
      py      :     0.019569
 54 H s       :     0.821347  s :     0.821347
      pz      :     0.019447  p :     0.061088
      px      :     0.028150
      py      :     0.013491
 55 H s       :     0.827355  s :     0.827355
      pz      :     0.014558  p :     0.067091
      px      :     0.022624
      py      :     0.029909
 56 H s       :     0.820964  s :     0.820964
      pz      :     0.025064  p :     0.058109
      px      :     0.019464
      py      :     0.013581
 57 H s       :     0.824668  s :     0.824668
      pz      :     0.015100  p :     0.056296
      px      :     0.027707
      py      :     0.013489
 58 H s       :     0.822928  s :     0.822928
      pz      :     0.016582  p :     0.065322
      px      :     0.021366
      py      :     0.027374
 59 H s       :     0.819337  s :     0.819337
      pz      :     0.012872  p :     0.060077
      px      :     0.033112
      py      :     0.014093
 60 C s       :     2.766321  s :     2.766321
      pz      :     1.022241  p :     3.034494
      px      :     1.004286
      py      :     1.007966
      dz2     :     0.053248  d :     0.407656
      dxz     :     0.071568
      dyz     :     0.101174
      dx2y2   :     0.111880
      dxy     :     0.069786
      f0      :     0.005234  f :     0.041465
      f+1     :     0.003796
      f-1     :     0.006595
      f+2     :     0.006438
      f-2     :     0.004420
      f+3     :     0.008503
      f-3     :     0.006479
 61 C s       :     2.765407  s :     2.765407
      pz      :     1.019803  p :     3.039677
      px      :     1.008856
      py      :     1.011019
      dz2     :     0.085172  d :     0.399748
      dxz     :     0.074950
      dyz     :     0.059788
      dx2y2   :     0.089798
      dxy     :     0.090039
      f0      :     0.005022  f :     0.041494
      f+1     :     0.005933
      f-1     :     0.002599
      f+2     :     0.005682
      f-2     :     0.008733
      f+3     :     0.008222
      f-3     :     0.005304
 62 C s       :     2.774122  s :     2.774122
      pz      :     1.022264  p :     3.035166
      px      :     1.002804
      py      :     1.010098
      dz2     :     0.076257  d :     0.385757
      dxz     :     0.064611
      dyz     :     0.074679
      dx2y2   :     0.078428
      dxy     :     0.091782
      f0      :     0.004557  f :     0.039154
      f+1     :     0.004109
      f-1     :     0.006177
      f+2     :     0.003683
      f-2     :     0.006916
      f+3     :     0.005647
      f-3     :     0.008065
 63 C s       :     2.788005  s :     2.788005
      pz      :     1.021571  p :     3.032440
      px      :     0.992170
      py      :     1.018698
      dz2     :     0.051574  d :     0.356733
      dxz     :     0.092194
      dyz     :     0.062042
      dx2y2   :     0.092856
      dxy     :     0.058066
      f0      :     0.003887  f :     0.035013
      f+1     :     0.006329
      f-1     :     0.003648
      f+2     :     0.005923
      f-2     :     0.003742
      f+3     :     0.004774
      f-3     :     0.006711
 64 C s       :     2.784863  s :     2.784863
      pz      :     1.017142  p :     3.027520
      px      :     0.993776
      py      :     1.016602
      dz2     :     0.098067  d :     0.376405
      dxz     :     0.044697
      dyz     :     0.049561
      dx2y2   :     0.082719
      dxy     :     0.101361
      f0      :     0.004978  f :     0.037793
      f+1     :     0.002472
      f-1     :     0.004329
      f+2     :     0.007324
      f-2     :     0.005608
      f+3     :     0.007418
      f-3     :     0.005665
 65 H s       :     0.816247  s :     0.816247
      pz      :     0.019819  p :     0.056162
      px      :     0.012408
      py      :     0.023935
 66 H s       :     0.822606  s :     0.822606
      pz      :     0.017906  p :     0.063945
      px      :     0.031607
      py      :     0.014433
 67 H s       :     0.822727  s :     0.822727
      pz      :     0.034602  p :     0.064664
      px      :     0.014195
      py      :     0.015867
 68 H s       :     0.818370  s :     0.818370
      pz      :     0.017709  p :     0.060572
      px      :     0.016039
      py      :     0.026824
 69 H s       :     0.824880  s :     0.824880
      pz      :     0.032628  p :     0.066403
      px      :     0.016676
      py      :     0.017100
 70 H s       :     0.823525  s :     0.823525
      pz      :     0.015963  p :     0.059457
      px      :     0.026607
      py      :     0.016887
 71 H s       :     0.825935  s :     0.825935
      pz      :     0.020920  p :     0.068092
      px      :     0.015126
      py      :     0.032046
 72 H s       :     0.823918  s :     0.823918
      pz      :     0.025165  p :     0.060392
      px      :     0.021901
      py      :     0.013326
 73 H s       :     0.821393  s :     0.821393
      pz      :     0.014552  p :     0.061323
      px      :     0.019692
      py      :     0.027078
 74 H s       :     0.819892  s :     0.819892
      pz      :     0.032815  p :     0.056208
      px      :     0.011738
      py      :     0.011656
 75 C s       :     2.768623  s :     2.768623
      pz      :     1.012881  p :     3.028010
      px      :     1.008773
      py      :     1.006356
      dz2     :     0.054408  d :     0.405344
      dxz     :     0.077953
      dyz     :     0.088546
      dx2y2   :     0.094005
      dxy     :     0.090432
      f0      :     0.003534  f :     0.042171
      f+1     :     0.008327
      f-1     :     0.003798
      f+2     :     0.004653
      f-2     :     0.005343
      f+3     :     0.009018
      f-3     :     0.007498
 76 C s       :     2.769033  s :     2.769033
      pz      :     1.023366  p :     3.032227
      px      :     0.994999
      py      :     1.013863
      dz2     :     0.070361  d :     0.406612
      dxz     :     0.069504
      dyz     :     0.074525
      dx2y2   :     0.106805
      dxy     :     0.085417
      f0      :     0.004411  f :     0.041998
      f+1     :     0.002832
      f-1     :     0.005876
      f+2     :     0.006863
      f-2     :     0.005579
      f+3     :     0.007478
      f-3     :     0.008960
 77 C s       :     2.780939  s :     2.780939
      pz      :     1.007661  p :     3.019301
      px      :     1.002858
      py      :     1.008782
      dz2     :     0.057133  d :     0.399306
      dxz     :     0.059656
      dyz     :     0.090645
      dx2y2   :     0.094401
      dxy     :     0.097472
      f0      :     0.005906  f :     0.040459
      f+1     :     0.003391
      f-1     :     0.004163
      f+2     :     0.004173
      f-2     :     0.005003
      f+3     :     0.007426
      f-3     :     0.010396
 78 C s       :     2.787774  s :     2.787774
      pz      :     1.016985  p :     3.022733
      px      :     1.003170
      py      :     1.002578
      dz2     :     0.065383  d :     0.383750
      dxz     :     0.084637
      dyz     :     0.068180
      dx2y2   :     0.075973
      dxy     :     0.089577
      f0      :     0.003915  f :     0.039052
      f+1     :     0.004418
      f-1     :     0.005507
      f+2     :     0.005408
      f-2     :     0.005394
      f+3     :     0.008176
      f-3     :     0.006235
 79 C s       :     2.773188  s :     2.773188
      pz      :     1.010127  p :     3.022155
      px      :     1.007817
      py      :     1.004210
      dz2     :     0.101942  d :     0.408993
      dxz     :     0.044144
      dyz     :     0.074842
      dx2y2   :     0.070221
      dxy     :     0.117845
      f0      :     0.004076  f :     0.040002
      f+1     :     0.003914
      f-1     :     0.006153
      f+2     :     0.006152
      f-2     :     0.006584
      f+3     :     0.006563
      f-3     :     0.006560
 80 H s       :     0.825172  s :     0.825172
      pz      :     0.020311  p :     0.064245
      px      :     0.014722
      py      :     0.029211
 81 H s       :     0.817353  s :     0.817353
      pz      :     0.025868  p :     0.053466
      px      :     0.015500
      py      :     0.012098
 82 H s       :     0.822765  s :     0.822765
      pz      :     0.016464  p :     0.053410
      px      :     0.026156
      py      :     0.010790
 83 H s       :     0.821810  s :     0.821810
      pz      :     0.032931  p :     0.063868
      px      :     0.015454
      py      :     0.015483
 84 H s       :     0.816282  s :     0.816282
      pz      :     0.024182  p :     0.054346
      px      :     0.012658
      py      :     0.017506
 85 H s       :     0.818166  s :     0.818166
      pz      :     0.030965  p :     0.059230
      px      :     0.013154
      py      :     0.015111
 86 H s       :     0.820444  s :     0.820444
      pz      :     0.016191  p :     0.052774
      px      :     0.014668
      py      :     0.021914
 87 H s       :     0.821629  s :     0.821629
      pz      :     0.029311  p :     0.060421
      px      :     0.016727
      py      :     0.014383
 88 H s       :     0.818476  s :     0.818476
      pz      :     0.030998  p :     0.058637
      px      :     0.013381
      py      :     0.014258
 89 H s       :     0.825688  s :     0.825688
      pz      :     0.013500  p :     0.061830
      px      :     0.027047
      py      :     0.021283


                      *****************************
                      * 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      6.1803     6.0000    -0.1803     3.8916     3.8916    -0.0000
  1 C      6.1390     6.0000    -0.1390     3.9112     3.9112    -0.0000
  2 C      6.1080     6.0000    -0.1080     3.8937     3.8937     0.0000
  3 C      6.2165     6.0000    -0.2165     3.8819     3.8819     0.0000
  4 C      6.1162     6.0000    -0.1162     3.9136     3.9136    -0.0000
  5 H      0.9264     1.0000     0.0736     0.9787     0.9787     0.0000
  6 H      0.9237     1.0000     0.0763     0.9742     0.9742    -0.0000
  7 H      0.9266     1.0000     0.0734     0.9792     0.9792    -0.0000
  8 H      0.9224     1.0000     0.0776     0.9763     0.9763     0.0000
  9 H      0.9169     1.0000     0.0831     0.9768     0.9768    -0.0000
 10 H      0.9326     1.0000     0.0674     0.9821     0.9821    -0.0000
 11 H      0.9340     1.0000     0.0660     0.9690     0.9690    -0.0000
 12 H      0.9127     1.0000     0.0873     0.9693     0.9693     0.0000
 13 H      0.9272     1.0000     0.0728     0.9821     0.9821     0.0000
 14 H      0.9176     1.0000     0.0824     0.9775     0.9775    -0.0000
 15 C      6.2058     6.0000    -0.2058     3.8868     3.8868    -0.0000
 16 C      6.1042     6.0000    -0.1042     3.8402     3.8402     0.0000
 17 C      6.1866     6.0000    -0.1866     3.9185     3.9185     0.0000
 18 C      6.1619     6.0000    -0.1619     3.9005     3.9005    -0.0000
 19 C      6.1351     6.0000    -0.1351     3.9204     3.9204     0.0000
 20 H      0.9221     1.0000     0.0779     0.9734     0.9734    -0.0000
 21 H      0.9240     1.0000     0.0760     0.9730     0.9730    -0.0000
 22 H      0.9664     1.0000     0.0336     0.9946     0.9946    -0.0000
 23 H      0.9046     1.0000     0.0954     0.9723     0.9723    -0.0000
 24 H      0.9206     1.0000     0.0794     0.9720     0.9720    -0.0000
 25 H      0.9121     1.0000     0.0879     0.9765     0.9765    -0.0000
 26 H      0.9087     1.0000     0.0913     0.9769     0.9769    -0.0000
 27 H      0.9183     1.0000     0.0817     0.9761     0.9761     0.0000
 28 H      0.9123     1.0000     0.0877     0.9744     0.9744     0.0000
 29 H      0.9205     1.0000     0.0795     0.9825     0.9825     0.0000
 30 C      6.1761     6.0000    -0.1761     3.8789     3.8789     0.0000
 31 C      6.1699     6.0000    -0.1699     3.8978     3.8978    -0.0000
 32 C      6.1250     6.0000    -0.1250     3.9084     3.9084    -0.0000
 33 C      6.1288     6.0000    -0.1288     3.9207     3.9207    -0.0000
 34 C      6.1558     6.0000    -0.1558     3.9154     3.9154     0.0000
 35 H      0.9201     1.0000     0.0799     0.9723     0.9723     0.0000
 36 H      0.9228     1.0000     0.0772     0.9793     0.9793     0.0000
 37 H      0.9055     1.0000     0.0945     0.9720     0.9720    -0.0000
 38 H      0.9173     1.0000     0.0827     0.9718     0.9718    -0.0000
 39 H      0.9424     1.0000     0.0576     0.9917     0.9917    -0.0000
 40 H      0.9386     1.0000     0.0614     0.9914     0.9914    -0.0000
 41 H      0.9221     1.0000     0.0779     0.9817     0.9817    -0.0000
 42 H      0.9214     1.0000     0.0786     0.9779     0.9779    -0.0000
 43 H      0.9244     1.0000     0.0756     0.9722     0.9722    -0.0000
 44 H      0.9279     1.0000     0.0721     0.9792     0.9792    -0.0000
 45 C      6.0780     6.0000    -0.0780     3.8808     3.8808     0.0000
 46 C      6.1848     6.0000    -0.1848     3.8948     3.8948     0.0000
 47 C      6.1706     6.0000    -0.1706     3.8746     3.8746     0.0000
 48 C      6.1681     6.0000    -0.1681     3.8503     3.8503     0.0000
 49 C      6.1721     6.0000    -0.1721     3.9264     3.9264     0.0000
 50 H      0.9488     1.0000     0.0512     0.9884     0.9884     0.0000
 51 H      0.9189     1.0000     0.0811     0.9854     0.9854     0.0000
 52 H      0.9080     1.0000     0.0920     0.9757     0.9757     0.0000
 53 H      0.9292     1.0000     0.0708     0.9735     0.9735     0.0000
 54 H      0.9258     1.0000     0.0742     0.9792     0.9792     0.0000
 55 H      0.9100     1.0000     0.0900     0.9784     0.9784    -0.0000
 56 H      0.9274     1.0000     0.0726     0.9755     0.9755     0.0000
 57 H      0.9198     1.0000     0.0802     0.9740     0.9740     0.0000
 58 H      0.9151     1.0000     0.0849     0.9773     0.9773     0.0000
 59 H      0.9238     1.0000     0.0762     0.9779     0.9779     0.0000
 60 C      6.1545     6.0000    -0.1545     3.8911     3.8911    -0.0000
 61 C      6.1378     6.0000    -0.1378     3.8413     3.8413    -0.0000
 62 C      6.2012     6.0000    -0.2012     3.9011     3.9011     0.0000
 63 C      6.1492     6.0000    -0.1492     3.8860     3.8860    -0.0000
 64 C      6.1651     6.0000    -0.1651     3.9293     3.9293     0.0000
 65 H      0.9189     1.0000     0.0811     0.9712     0.9712     0.0000
 66 H      0.9281     1.0000     0.0719     0.9811     0.9811    -0.0000
 67 H      0.9074     1.0000     0.0926     0.9795     0.9795     0.0000
 68 H      0.9464     1.0000     0.0536     0.9860     0.9860     0.0000
 69 H      0.9170     1.0000     0.0830     0.9782     0.9782    -0.0000
 70 H      0.9168     1.0000     0.0832     0.9725     0.9725    -0.0000
 71 H      0.9157     1.0000     0.0843     0.9819     0.9819     0.0000
 72 H      0.9188     1.0000     0.0812     0.9772     0.9772    -0.0000
 73 H      0.9054     1.0000     0.0946     0.9759     0.9759     0.0000
 74 H      0.9171     1.0000     0.0829     0.9763     0.9763     0.0000
 75 C      6.1509     6.0000    -0.1509     3.8836     3.8836     0.0000
 76 C      6.2106     6.0000    -0.2106     3.8890     3.8890    -0.0000
 77 C      6.1412     6.0000    -0.1412     3.9287     3.9287     0.0000
 78 C      6.1452     6.0000    -0.1452     3.8855     3.8855    -0.0000
 79 C      6.1703     6.0000    -0.1703     3.9168     3.9168     0.0000
 80 H      0.9065     1.0000     0.0935     0.9750     0.9750     0.0000
 81 H      0.9311     1.0000     0.0689     0.9741     0.9741    -0.0000
 82 H      0.9209     1.0000     0.0791     0.9711     0.9711     0.0000
 83 H      0.9143     1.0000     0.0857     0.9761     0.9761     0.0000
 84 H      0.9115     1.0000     0.0885     0.9751     0.9751     0.0000
 85 H      0.9285     1.0000     0.0715     0.9769     0.9769    -0.0000
 86 H      0.9150     1.0000     0.0850     0.9801     0.9801     0.0000
 87 H      0.9158     1.0000     0.0842     0.9788     0.9788     0.0000
 88 H      0.9235     1.0000     0.0765     0.9754     0.9754    -0.0000
 89 H      0.9136     1.0000     0.0864     0.9782     0.9782     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9590 B(  0-C ,  4-C ) :   0.9792 B(  0-C ,  5-H ) :   1.0017 
B(  0-C ,  6-H ) :   0.9948 B(  1-C ,  2-C ) :   0.9998 B(  1-C ,  7-H ) :   0.9896 
B(  1-C ,  8-H ) :   0.9923 B(  2-C ,  3-C ) :   0.9452 B(  2-C ,  9-H ) :   0.9868 
B(  2-C , 10-H ) :   0.9932 B(  3-C ,  4-C ) :   0.9785 B(  3-C , 11-H ) :   0.9981 
B(  3-C , 12-H ) :   0.9903 B(  4-C , 13-H ) :   0.9915 B(  4-C , 14-H ) :   0.9881 
B( 15-C , 16-C ) :   0.9463 B( 15-C , 19-C ) :   0.9794 B( 15-C , 20-H ) :   0.9974 
B( 15-C , 21-H ) :   0.9929 B( 16-C , 17-C ) :   0.9714 B( 16-C , 22-H ) :   1.0015 
B( 16-C , 23-H ) :   0.9794 B( 17-C , 18-C ) :   0.9754 B( 17-C , 24-H ) :   0.9950 
B( 17-C , 25-H ) :   0.9847 B( 18-C , 19-C ) :   0.9790 B( 18-C , 26-H ) :   0.9873 
B( 18-C , 27-H ) :   0.9958 B( 19-C , 28-H ) :   0.9852 B( 19-C , 29-H ) :   0.9954 
B( 30-C , 31-C ) :   0.9613 B( 30-C , 34-C ) :   0.9687 B( 30-C , 35-H ) :   0.9950 
B( 30-C , 36-H ) :   0.9869 B( 31-C , 32-C ) :   0.9782 B( 31-C , 37-H ) :   0.9886 
B( 31-C , 38-H ) :   0.9929 B( 32-C , 33-C ) :   0.9720 B( 32-C , 39-H ) :   0.9924 
B( 32-C , 40-H ) :   1.0010 B( 33-C , 34-C ) :   0.9799 B( 33-C , 41-H ) :   0.9919 
B( 33-C , 42-H ) :   0.9943 B( 34-C , 43-H ) :   0.9926 B( 34-C , 44-H ) :   1.0009 
B( 45-C , 46-C ) :   0.9648 B( 45-C , 49-C ) :   0.9806 B( 45-C , 50-H ) :   0.9946 
B( 45-C , 51-H ) :   0.9841 B( 46-C , 47-C ) :   0.9691 B( 46-C , 52-H ) :   0.9868 
B( 46-C , 53-H ) :   0.9990 B( 47-C , 48-C ) :   0.9487 B( 47-C , 54-H ) :   0.9962 
B( 47-C , 55-H ) :   0.9899 B( 48-C , 49-C ) :   0.9661 B( 48-C , 56-H ) :   0.9972 
B( 48-C , 57-H ) :   0.9924 B( 49-C , 58-H ) :   0.9916 B( 49-C , 59-H ) :   0.9917 
B( 60-C , 61-C ) :   0.9426 B( 60-C , 64-C ) :   0.9781 B( 60-C , 65-H ) :   1.0026 
B( 60-C , 66-H ) :   0.9983 B( 61-C , 62-C ) :   0.9651 B( 61-C , 67-H ) :   0.9838 
B( 61-C , 68-H ) :   1.0067 B( 62-C , 63-C ) :   0.9579 B( 62-C , 69-H ) :   0.9979 
B( 62-C , 70-H ) :   1.0015 B( 63-C , 64-C ) :   0.9813 B( 63-C , 71-H ) :   0.9968 
B( 63-C , 72-H ) :   0.9936 B( 64-C , 73-H ) :   0.9924 B( 64-C , 74-H ) :   0.9939 
B( 75-C , 76-C ) :   0.9556 B( 75-C , 79-C ) :   0.9823 B( 75-C , 80-H ) :   0.9893 
B( 75-C , 81-H ) :   0.9936 B( 76-C , 77-C ) :   0.9828 B( 76-C , 82-H ) :   0.9880 
B( 76-C , 83-H ) :   0.9956 B( 77-C , 78-C ) :   0.9878 B( 77-C , 84-H ) :   0.9848 
B( 77-C , 85-H ) :   0.9887 B( 78-C , 79-C ) :   0.9654 B( 78-C , 86-H ) :   0.9861 
B( 78-C , 87-H ) :   0.9824 B( 79-C , 88-H ) :   1.0010 B( 79-C , 89-H ) :   0.9883 


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

Total SCF time: 0 days 0 hours 3 min 37 sec 

Total time                  ....     217.806 sec
Sum of individual times     ....     213.912 sec  ( 98.2%)

Fock matrix formation       ....     199.926 sec  ( 91.8%)
  Split-RI-J                ....      18.518 sec  (  9.3% of F)
  Chain of spheres X        ....     180.474 sec  ( 90.3% of F)
Diagonalization             ....       2.096 sec  (  1.0%)
Density matrix formation    ....       0.291 sec  (  0.1%)
Population analysis         ....       0.539 sec  (  0.2%)
Initial guess               ....       1.854 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.654 sec  (  0.8%)
SOSCF solution              ....       1.929 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 280.3 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 (    0.138 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.879 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 (    1.594 sec)
  Aux angular momentum 1               ... done (    2.516 sec)
  Aux angular momentum 2               ... done (    2.615 sec)
  Aux angular momentum 3               ... done (    1.747 sec)
  Aux angular momentum 4               ... done (    0.729 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.508 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4226 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     0.765 sec

IA-Transformation
Memory available                       ... 4226 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     5.960 sec

  Phase 2 completed in     7.350 sec
RI-Integral transformation completed in    16.871 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 =  1268.953 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.052466828 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                  ...    24186
Total number of batches                      ...      425
Average number of points per batch           ...       56
Average number of grid points per atom       ...      269

Memory available               ... 4114.3 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6130e-01 (   8.3 sec)
     CP-SCF ITERATION   1:   3.4391e-02 (   8.4 sec)
     CP-SCF ITERATION   2:   7.6465e-03 (   8.5 sec)
     CP-SCF ITERATION   3:   1.4278e-03 (   8.5 sec)
     CP-SCF ITERATION   4:   4.0551e-04 (   8.5 sec)
     CP-SCF ITERATION   5:   8.2412e-05 (   8.5 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                  ...   406655
Total number of batches                      ...     6394
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4518
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 :   -0.188007
   1 C :   -0.146729
   2 C :   -0.116598
   3 C :   -0.224377
   4 C :   -0.123602
   5 H :    0.077410
   6 H :    0.080158
   7 H :    0.077311
   8 H :    0.081570
   9 H :    0.087063
  10 H :    0.071362
  11 H :    0.070216
  12 H :    0.091432
  13 H :    0.076620
  14 H :    0.086212
  15 C :   -0.214403
  16 C :   -0.111631
  17 C :   -0.194227
  18 C :   -0.169561
  19 C :   -0.142654
  20 H :    0.081914
  21 H :    0.080408
  22 H :    0.037651
  23 H :    0.099374
  24 H :    0.083321
  25 H :    0.091642
  26 H :    0.095059
  27 H :    0.085505
  28 H :    0.091492
  29 H :    0.083419
  30 C :   -0.183954
  31 C :   -0.178618
  32 C :   -0.132165
  33 C :   -0.136294
  34 C :   -0.163756
  35 H :    0.084202
  36 H :    0.080877
  37 H :    0.098198
  38 H :    0.086952
  39 H :    0.061008
  40 H :    0.065194
  41 H :    0.081753
  42 H :    0.082507
  43 H :    0.079352
  44 H :    0.076092
  45 C :   -0.085774
  46 C :   -0.192441
  47 C :   -0.177884
  48 C :   -0.175823
  49 C :   -0.179878
  50 H :    0.055383
  51 H :    0.084991
  52 H :    0.095741
  53 H :    0.074540
  54 H :    0.077960
  55 H :    0.093688
  56 H :    0.076426
  57 H :    0.083942
  58 H :    0.088764
  59 H :    0.079994
  60 C :   -0.162577
  61 C :   -0.145295
  62 C :   -0.208947
  63 C :   -0.156519
  64 C :   -0.172785
  65 H :    0.085296
  66 H :    0.075497
  67 H :    0.096455
  68 H :    0.057495
  69 H :    0.086863
  70 H :    0.087087
  71 H :    0.087937
  72 H :    0.084951
  73 H :    0.098335
  74 H :    0.086703
  75 C :   -0.159403
  76 C :   -0.217984
  77 C :   -0.148997
  78 C :   -0.152792
  79 C :   -0.178213
  80 H :    0.097230
  81 H :    0.072949
  82 H :    0.083162
  83 H :    0.089323
  84 H :    0.092528
  85 H :    0.075591
  86 H :    0.088905
  87 H :    0.088029
  88 H :    0.080508
  89 H :    0.090339
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.253860
   1 C :   -0.246743
   2 C :   -0.241621
   3 C :   -0.275389
   4 C :   -0.230650
   5 H :    0.117194
   6 H :    0.116094
   7 H :    0.128746
   8 H :    0.128905
   9 H :    0.126278
  10 H :    0.128071
  11 H :    0.127336
  12 H :    0.120966
  13 H :    0.129291
  14 H :    0.123237
  15 C :   -0.257868
  16 C :   -0.253359
  17 C :   -0.244861
  18 C :   -0.233442
  19 C :   -0.238757
  20 H :    0.122063
  21 H :    0.130892
  22 H :    0.132286
  23 H :    0.120178
  24 H :    0.117320
  25 H :    0.123722
  26 H :    0.120903
  27 H :    0.124707
  28 H :    0.120712
  29 H :    0.124494
  30 C :   -0.258817
  31 C :   -0.234852
  32 C :   -0.233846
  33 C :   -0.241189
  34 C :   -0.254169
  35 H :    0.135827
  36 H :    0.121955
  37 H :    0.116254
  38 H :    0.123764
  39 H :    0.122240
  40 H :    0.116976
  41 H :    0.123529
  42 H :    0.124518
  43 H :    0.118922
  44 H :    0.119661
  45 C :   -0.250275
  46 C :   -0.237683
  47 C :   -0.225990
  48 C :   -0.256680
  49 C :   -0.228313
  50 H :    0.131792
  51 H :    0.117764
  52 H :    0.113424
  53 H :    0.130394
  54 H :    0.119256
  55 H :    0.107396
  56 H :    0.122576
  57 H :    0.120758
  58 H :    0.113490
  59 H :    0.122253
  60 C :   -0.253045
  61 C :   -0.249550
  62 C :   -0.237671
  63 C :   -0.216030
  64 C :   -0.230194
  65 H :    0.129135
  66 H :    0.115130
  67 H :    0.114371
  68 H :    0.122514
  69 H :    0.110484
  70 H :    0.118707
  71 H :    0.107808
  72 H :    0.117466
  73 H :    0.119110
  74 H :    0.125654
  75 C :   -0.247531
  76 C :   -0.253287
  77 C :   -0.243504
  78 C :   -0.237066
  79 C :   -0.247699
  80 H :    0.112353
  81 H :    0.130771
  82 H :    0.125557
  83 H :    0.115999
  84 H :    0.131169
  85 H :    0.124302
  86 H :    0.128635
  87 H :    0.119806
  88 H :    0.124534
  89 H :    0.114290

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.747223  s :     2.747223
      pz      :     1.015187  p :     3.004486
      px      :     1.016891
      py      :     0.972408
      dz2     :     0.093813  d :     0.450392
      dxz     :     0.070866
      dyz     :     0.084993
      dx2y2   :     0.081273
      dxy     :     0.119446
      f0      :     0.004914  f :     0.051759
      f+1     :     0.008501
      f-1     :     0.006323
      f+2     :     0.006588
      f-2     :     0.008552
      f+3     :     0.007910
      f-3     :     0.008972
  1 C s       :     2.760582  s :     2.760582
      pz      :     0.999858  p :     2.991027
      px      :     1.011484
      py      :     0.979685
      dz2     :     0.064413  d :     0.443264
      dxz     :     0.092069
      dyz     :     0.113303
      dx2y2   :     0.100877
      dxy     :     0.072603
      f0      :     0.005978  f :     0.051870
      f+1     :     0.008069
      f-1     :     0.007643
      f+2     :     0.007555
      f-2     :     0.007046
      f+3     :     0.007770
      f-3     :     0.007809
  2 C s       :     2.761750  s :     2.761750
      pz      :     0.990359  p :     2.992808
      px      :     1.016478
      py      :     0.985970
      dz2     :     0.103447  d :     0.437129
      dxz     :     0.061781
      dyz     :     0.066302
      dx2y2   :     0.093059
      dxy     :     0.112540
      f0      :     0.006819  f :     0.049934
      f+1     :     0.003581
      f-1     :     0.004701
      f+2     :     0.008237
      f-2     :     0.009951
      f+3     :     0.008887
      f-3     :     0.007757
  3 C s       :     2.752411  s :     2.752411
      pz      :     1.000498  p :     2.998409
      px      :     1.005558
      py      :     0.992353
      dz2     :     0.089206  d :     0.470719
      dxz     :     0.125480
      dyz     :     0.062931
      dx2y2   :     0.124718
      dxy     :     0.068383
      f0      :     0.006882  f :     0.053851
      f+1     :     0.008414
      f-1     :     0.007197
      f+2     :     0.008044
      f-2     :     0.007172
      f+3     :     0.008265
      f-3     :     0.007877
  4 C s       :     2.761266  s :     2.761266
      pz      :     1.008032  p :     2.992179
      px      :     0.997895
      py      :     0.986251
      dz2     :     0.106341  d :     0.428537
      dxz     :     0.049512
      dyz     :     0.097479
      dx2y2   :     0.109398
      dxy     :     0.065807
      f0      :     0.006560  f :     0.048668
      f+1     :     0.006466
      f-1     :     0.007365
      f+2     :     0.007143
      f-2     :     0.007859
      f+3     :     0.007643
      f-3     :     0.005632
  5 H s       :     0.812995  s :     0.812995
      pz      :     0.032530  p :     0.069810
      px      :     0.018429
      py      :     0.018851
  6 H s       :     0.814177  s :     0.814177
      pz      :     0.018964  p :     0.069730
      px      :     0.023892
      py      :     0.026874
  7 H s       :     0.808842  s :     0.808842
      pz      :     0.025202  p :     0.062411
      px      :     0.013832
      py      :     0.023377
  8 H s       :     0.808675  s :     0.808675
      pz      :     0.021336  p :     0.062420
      px      :     0.027716
      py      :     0.013367
  9 H s       :     0.812172  s :     0.812172
      pz      :     0.035855  p :     0.061550
      px      :     0.013230
      py      :     0.012465
 10 H s       :     0.804557  s :     0.804557
      pz      :     0.018222  p :     0.067373
      px      :     0.026785
      py      :     0.022365
 11 H s       :     0.813851  s :     0.813851
      pz      :     0.023720  p :     0.058813
      px      :     0.022396
      py      :     0.012698
 12 H s       :     0.812123  s :     0.812123
      pz      :     0.015632  p :     0.066910
      px      :     0.014836
      py      :     0.036442
 13 H s       :     0.805042  s :     0.805042
      pz      :     0.015366  p :     0.065667
      px      :     0.035766
      py      :     0.014535
 14 H s       :     0.809319  s :     0.809319
      pz      :     0.033284  p :     0.067444
      px      :     0.016351
      py      :     0.017809
 15 C s       :     2.775460  s :     2.775460
      pz      :     1.006363  p :     2.992944
      px      :     0.993728
      py      :     0.992852
      dz2     :     0.107089  d :     0.441549
      dxz     :     0.073260
      dyz     :     0.099211
      dx2y2   :     0.057788
      dxy     :     0.104201
      f0      :     0.008876  f :     0.047914
      f+1     :     0.006196
      f-1     :     0.007439
      f+2     :     0.007156
      f-2     :     0.008306
      f+3     :     0.004975
      f-3     :     0.004965
 16 C s       :     2.769205  s :     2.769205
      pz      :     1.004085  p :     3.002957
      px      :     0.996213
      py      :     1.002660
      dz2     :     0.101011  d :     0.432908
      dxz     :     0.039927
      dyz     :     0.107388
      dx2y2   :     0.103685
      dxy     :     0.080897
      f0      :     0.004691  f :     0.048290
      f+1     :     0.004893
      f-1     :     0.009715
      f+2     :     0.006421
      f-2     :     0.009018
      f+3     :     0.006614
      f-3     :     0.006937
 17 C s       :     2.776114  s :     2.776114
      pz      :     0.995721  p :     3.004838
      px      :     1.012741
      py      :     0.996376
      dz2     :     0.080116  d :     0.418624
      dxz     :     0.085282
      dyz     :     0.090288
      dx2y2   :     0.056345
      dxy     :     0.106592
      f0      :     0.006372  f :     0.045286
      f+1     :     0.005344
      f-1     :     0.008739
      f+2     :     0.005651
      f-2     :     0.006221
      f+3     :     0.006286
      f-3     :     0.006673
 18 C s       :     2.788000  s :     2.788000
      pz      :     0.995632  p :     2.993693
      px      :     1.004829
      py      :     0.993232
      dz2     :     0.071788  d :     0.409015
      dxz     :     0.065805
      dyz     :     0.113383
      dx2y2   :     0.093086
      dxy     :     0.064953
      f0      :     0.006643  f :     0.042733
      f+1     :     0.006067
      f-1     :     0.006076
      f+2     :     0.006470
      f-2     :     0.005672
      f+3     :     0.005656
      f-3     :     0.006150
 19 C s       :     2.777143  s :     2.777143
      pz      :     1.004432  p :     3.002097
      px      :     1.005706
      py      :     0.991959
      dz2     :     0.074901  d :     0.413690
      dxz     :     0.104935
      dyz     :     0.080531
      dx2y2   :     0.061710
      dxy     :     0.091613
      f0      :     0.007322  f :     0.045827
      f+1     :     0.006161
      f-1     :     0.007463
      f+2     :     0.007886
      f-2     :     0.005479
      f+3     :     0.004167
      f-3     :     0.007347
 20 H s       :     0.813772  s :     0.813772
      pz      :     0.015838  p :     0.064165
      px      :     0.021792
      py      :     0.026535
 21 H s       :     0.811451  s :     0.811451
      pz      :     0.011925  p :     0.057657
      px      :     0.031047
      py      :     0.014685
 22 H s       :     0.807032  s :     0.807032
      pz      :     0.012961  p :     0.060682
      px      :     0.033993
      py      :     0.013728
 23 H s       :     0.812754  s :     0.812754
      pz      :     0.033422  p :     0.067068
      px      :     0.015554
      py      :     0.018092
 24 H s       :     0.815641  s :     0.815641
      pz      :     0.016213  p :     0.067040
      px      :     0.024734
      py      :     0.026092
 25 H s       :     0.814509  s :     0.814509
      pz      :     0.025441  p :     0.061769
      px      :     0.019925
      py      :     0.016403
 26 H s       :     0.817013  s :     0.817013
      pz      :     0.023056  p :     0.062084
      px      :     0.013049
      py      :     0.025979
 27 H s       :     0.811565  s :     0.811565
      pz      :     0.015919  p :     0.063728
      px      :     0.033201
      py      :     0.014607
 28 H s       :     0.814886  s :     0.814886
      pz      :     0.026040  p :     0.064402
      px      :     0.024297
      py      :     0.014065
 29 H s       :     0.810532  s :     0.810532
      pz      :     0.014826  p :     0.064973
      px      :     0.026326
      py      :     0.023821
 30 C s       :     2.766488  s :     2.766488
      pz      :     1.006775  p :     2.997886
      px      :     0.998556
      py      :     0.992555
      dz2     :     0.087542  d :     0.444451
      dxz     :     0.078364
      dyz     :     0.117344
      dx2y2   :     0.100784
      dxy     :     0.060417
      f0      :     0.009480  f :     0.049992
      f+1     :     0.005592
      f-1     :     0.007006
      f+2     :     0.006471
      f-2     :     0.009992
      f+3     :     0.006941
      f-3     :     0.004511
 31 C s       :     2.783052  s :     2.783052
      pz      :     1.000586  p :     2.996112
      px      :     0.994197
      py      :     1.001330
      dz2     :     0.105183  d :     0.410527
      dxz     :     0.048986
      dyz     :     0.070746
      dx2y2   :     0.074665
      dxy     :     0.110946
      f0      :     0.004104  f :     0.045161
      f+1     :     0.005168
      f-1     :     0.007845
      f+2     :     0.007731
      f-2     :     0.006717
      f+3     :     0.006317
      f-3     :     0.007280
 32 C s       :     2.770940  s :     2.770940
      pz      :     1.007959  p :     3.003626
      px      :     0.997581
      py      :     0.998086
      dz2     :     0.082596  d :     0.413531
      dxz     :     0.108345
      dyz     :     0.063359
      dx2y2   :     0.096434
      dxy     :     0.062797
      f0      :     0.005927  f :     0.045749
      f+1     :     0.007867
      f-1     :     0.006417
      f+2     :     0.006512
      f-2     :     0.006525
      f+3     :     0.006360
      f-3     :     0.006141
 33 C s       :     2.752493  s :     2.752493
      pz      :     1.000879  p :     3.002729
      px      :     1.005210
      py      :     0.996640
      dz2     :     0.084974  d :     0.435975
      dxz     :     0.066954
      dyz     :     0.104393
      dx2y2   :     0.073641
      dxy     :     0.106013
      f0      :     0.005871  f :     0.049993
      f+1     :     0.007056
      f-1     :     0.007761
      f+2     :     0.006398
      f-2     :     0.007523
      f+3     :     0.006168
      f-3     :     0.009217
 34 C s       :     2.751140  s :     2.751140
      pz      :     0.998585  p :     2.994869
      px      :     1.002531
      py      :     0.993753
      dz2     :     0.104356  d :     0.456633
      dxz     :     0.106893
      dyz     :     0.066308
      dx2y2   :     0.087342
      dxy     :     0.091734
      f0      :     0.007058  f :     0.051527
      f+1     :     0.008451
      f-1     :     0.007070
      f+2     :     0.005685
      f-2     :     0.008794
      f+3     :     0.009595
      f-3     :     0.004875
 35 H s       :     0.807449  s :     0.807449
      pz      :     0.018369  p :     0.056724
      px      :     0.013813
      py      :     0.024542
 36 H s       :     0.813681  s :     0.813681
      pz      :     0.015433  p :     0.064364
      px      :     0.035080
      py      :     0.013852
 37 H s       :     0.818338  s :     0.818338
      pz      :     0.013594  p :     0.065408
      px      :     0.028432
      py      :     0.023382
 38 H s       :     0.814559  s :     0.814559
      pz      :     0.032658  p :     0.061678
      px      :     0.013984
      py      :     0.015035
 39 H s       :     0.813632  s :     0.813632
      pz      :     0.013705  p :     0.064128
      px      :     0.015579
      py      :     0.034844
 40 H s       :     0.813981  s :     0.813981
      pz      :     0.029348  p :     0.069042
      px      :     0.024326
      py      :     0.015368
 41 H s       :     0.809648  s :     0.809648
      pz      :     0.029680  p :     0.066823
      px      :     0.015468
      py      :     0.021675
 42 H s       :     0.805637  s :     0.805637
      pz      :     0.015874  p :     0.069845
      px      :     0.030169
      py      :     0.023802
 43 H s       :     0.814703  s :     0.814703
      pz      :     0.031115  p :     0.066375
      px      :     0.018888
      py      :     0.016372
 44 H s       :     0.812670  s :     0.812670
      pz      :     0.015714  p :     0.067669
      px      :     0.019382
      py      :     0.032574
 45 C s       :     2.755222  s :     2.755222
      pz      :     0.988796  p :     3.009091
      px      :     1.003293
      py      :     1.017002
      dz2     :     0.074579  d :     0.434485
      dxz     :     0.099258
      dyz     :     0.093228
      dx2y2   :     0.076585
      dxy     :     0.090835
      f0      :     0.010613  f :     0.051478
      f+1     :     0.004693
      f-1     :     0.007665
      f+2     :     0.007510
      f-2     :     0.005711
      f+3     :     0.005358
      f-3     :     0.009927
 46 C s       :     2.777467  s :     2.777467
      pz      :     0.970273  p :     2.990792
      px      :     1.014669
      py      :     1.005850
      dz2     :     0.071227  d :     0.423030
      dxz     :     0.057383
      dyz     :     0.120219
      dx2y2   :     0.100171
      dxy     :     0.074029
      f0      :     0.007195  f :     0.046394
      f+1     :     0.005440
      f-1     :     0.005829
      f+2     :     0.004371
      f-2     :     0.010039
      f+3     :     0.006701
      f-3     :     0.006818
 47 C s       :     2.779679  s :     2.779679
      pz      :     0.975965  p :     3.008734
      px      :     1.023735
      py      :     1.009034
      dz2     :     0.087574  d :     0.393749
      dxz     :     0.077715
      dyz     :     0.078499
      dx2y2   :     0.066064
      dxy     :     0.083897
      f0      :     0.005965  f :     0.043828
      f+1     :     0.003785
      f-1     :     0.009895
      f+2     :     0.008930
      f-2     :     0.005094
      f+3     :     0.006255
      f-3     :     0.003905
 48 C s       :     2.773299  s :     2.773299
      pz      :     0.988804  p :     2.998252
      px      :     1.008496
      py      :     1.000952
      dz2     :     0.076619  d :     0.437203
      dxz     :     0.088779
      dyz     :     0.101528
      dx2y2   :     0.088525
      dxy     :     0.081751
      f0      :     0.005302  f :     0.047926
      f+1     :     0.005371
      f-1     :     0.010149
      f+2     :     0.006116
      f-2     :     0.007143
      f+3     :     0.005532
      f-3     :     0.008314
 49 C s       :     2.771153  s :     2.771153
      pz      :     0.988151  p :     3.001126
      px      :     1.013039
      py      :     0.999936
      dz2     :     0.103948  d :     0.410664
      dxz     :     0.062302
      dyz     :     0.100185
      dx2y2   :     0.068324
      dxy     :     0.075906
      f0      :     0.007212  f :     0.045370
      f+1     :     0.007523
      f-1     :     0.008245
      f+2     :     0.005660
      f-2     :     0.007440
      f+3     :     0.005807
      f-3     :     0.003482
 50 H s       :     0.803910  s :     0.803910
      pz      :     0.020235  p :     0.064298
      px      :     0.028745
      py      :     0.015317
 51 H s       :     0.809896  s :     0.809896
      pz      :     0.019325  p :     0.072339
      px      :     0.027279
      py      :     0.025735
 52 H s       :     0.817544  s :     0.817544
      pz      :     0.016766  p :     0.069031
      px      :     0.037836
      py      :     0.014430
 53 H s       :     0.808104  s :     0.808104
      pz      :     0.021211  p :     0.061501
      px      :     0.018655
      py      :     0.021636
 54 H s       :     0.814000  s :     0.814000
      pz      :     0.021222  p :     0.066743
      px      :     0.030602
      py      :     0.014920
 55 H s       :     0.820030  s :     0.820030
      pz      :     0.015904  p :     0.072574
      px      :     0.024346
      py      :     0.032324
 56 H s       :     0.813589  s :     0.813589
      pz      :     0.027513  p :     0.063835
      px      :     0.021264
      py      :     0.015058
 57 H s       :     0.817312  s :     0.817312
      pz      :     0.016722  p :     0.061929
      px      :     0.030204
      py      :     0.015003
 58 H s       :     0.815627  s :     0.815627
      pz      :     0.018090  p :     0.070883
      px      :     0.023095
      py      :     0.029699
 59 H s       :     0.812048  s :     0.812048
      pz      :     0.014243  p :     0.065699
      px      :     0.035890
      py      :     0.015566
 60 C s       :     2.764592  s :     2.764592
      pz      :     1.013518  p :     3.007931
      px      :     0.995517
      py      :     0.998896
      dz2     :     0.058362  d :     0.433183
      dxz     :     0.077105
      dyz     :     0.106051
      dx2y2   :     0.116865
      dxy     :     0.074800
      f0      :     0.005992  f :     0.047339
      f+1     :     0.004515
      f-1     :     0.007301
      f+2     :     0.007626
      f-2     :     0.005290
      f+3     :     0.009297
      f-3     :     0.007318
 61 C s       :     2.763669  s :     2.763669
      pz      :     1.011700  p :     3.013026
      px      :     0.998997
      py      :     1.002329
      dz2     :     0.090311  d :     0.425528
      dxz     :     0.080204
      dyz     :     0.065323
      dx2y2   :     0.094285
      dxy     :     0.095405
      f0      :     0.005928  f :     0.047328
      f+1     :     0.006775
      f-1     :     0.003396
      f+2     :     0.006434
      f-2     :     0.009531
      f+3     :     0.009039
      f-3     :     0.006225
 62 C s       :     2.772386  s :     2.772386
      pz      :     1.014119  p :     3.008894
      px      :     0.994094
      py      :     1.000680
      dz2     :     0.081456  d :     0.411504
      dxz     :     0.069850
      dyz     :     0.079985
      dx2y2   :     0.083068
      dxy     :     0.097145
      f0      :     0.005361  f :     0.044888
      f+1     :     0.004895
      f-1     :     0.007028
      f+2     :     0.004425
      f-2     :     0.007783
      f+3     :     0.006459
      f-3     :     0.008938
 63 C s       :     2.786268  s :     2.786268
      pz      :     1.013288  p :     3.006434
      px      :     0.982964
      py      :     1.010182
      dz2     :     0.056826  d :     0.382723
      dxz     :     0.096932
      dyz     :     0.067787
      dx2y2   :     0.097989
      dxy     :     0.063189
      f0      :     0.004607  f :     0.040605
      f+1     :     0.007109
      f-1     :     0.004365
      f+2     :     0.006956
      f-2     :     0.004523
      f+3     :     0.005584
      f-3     :     0.007460
 64 C s       :     2.783150  s :     2.783150
      pz      :     1.009337  p :     3.001528
      px      :     0.984727
      py      :     1.007465
      dz2     :     0.102958  d :     0.402034
      dxz     :     0.050144
      dyz     :     0.055238
      dx2y2   :     0.088021
      dxy     :     0.105672
      f0      :     0.005938  f :     0.043482
      f+1     :     0.003198
      f-1     :     0.005097
      f+2     :     0.008085
      f-2     :     0.006275
      f+3     :     0.008359
      f-3     :     0.006530
 65 H s       :     0.808920  s :     0.808920
      pz      :     0.021813  p :     0.061946
      px      :     0.013826
      py      :     0.026306
 66 H s       :     0.815216  s :     0.815216
      pz      :     0.019523  p :     0.069654
      px      :     0.034320
      py      :     0.015811
 67 H s       :     0.815370  s :     0.815370
      pz      :     0.037298  p :     0.070260
      px      :     0.015647
      py      :     0.017315
 68 H s       :     0.810950  s :     0.810950
      pz      :     0.019384  p :     0.066535
      px      :     0.017671
      py      :     0.029481
 69 H s       :     0.817494  s :     0.817494
      pz      :     0.035244  p :     0.072022
      px      :     0.018162
      py      :     0.018616
 70 H s       :     0.816124  s :     0.816124
      pz      :     0.017491  p :     0.065168
      px      :     0.029114
      py      :     0.018563
 71 H s       :     0.818547  s :     0.818547
      pz      :     0.022522  p :     0.073645
      px      :     0.016494
      py      :     0.034629
 72 H s       :     0.816546  s :     0.816546
      pz      :     0.027405  p :     0.065988
      px      :     0.023924
      py      :     0.014659
 73 H s       :     0.814091  s :     0.814091
      pz      :     0.015926  p :     0.066799
      px      :     0.021510
      py      :     0.029363
 74 H s       :     0.812566  s :     0.812566
      pz      :     0.035661  p :     0.061781
      px      :     0.013101
      py      :     0.013019
 75 C s       :     2.766861  s :     2.766861
      pz      :     1.005100  p :     3.001891
      px      :     0.999110
      py      :     0.997681
      dz2     :     0.059893  d :     0.430759
      dxz     :     0.082984
      dyz     :     0.093615
      dx2y2   :     0.098368
      dxy     :     0.095899
      f0      :     0.004337  f :     0.048021
      f+1     :     0.009053
      f-1     :     0.004562
      f+2     :     0.005461
      f-2     :     0.006373
      f+3     :     0.009805
      f-3     :     0.008431
 76 C s       :     2.767286  s :     2.767286
      pz      :     1.015552  p :     3.005966
      px      :     0.986642
      py      :     1.003771
      dz2     :     0.075807  d :     0.432172
      dxz     :     0.074985
      dyz     :     0.079398
      dx2y2   :     0.110989
      dxy     :     0.090993
      f0      :     0.005258  f :     0.047864
      f+1     :     0.003643
      f-1     :     0.006685
      f+2     :     0.007572
      f-2     :     0.006458
      f+3     :     0.008515
      f-3     :     0.009733
 77 C s       :     2.779236  s :     2.779236
      pz      :     1.000396  p :     2.993319
      px      :     0.993043
      py      :     0.999880
      dz2     :     0.063193  d :     0.424681
      dxz     :     0.064644
      dyz     :     0.095398
      dx2y2   :     0.099319
      dxy     :     0.102128
      f0      :     0.006662  f :     0.046267
      f+1     :     0.004241
      f-1     :     0.005138
      f+2     :     0.004893
      f-2     :     0.005707
      f+3     :     0.008471
      f-3     :     0.011155
 78 C s       :     2.786071  s :     2.786071
      pz      :     1.009055  p :     2.996879
      px      :     0.993888
      py      :     0.993936
      dz2     :     0.070554  d :     0.409311
      dxz     :     0.089290
      dyz     :     0.073833
      dx2y2   :     0.081596
      dxy     :     0.094039
      f0      :     0.004693  f :     0.044805
      f+1     :     0.005283
      f-1     :     0.006267
      f+2     :     0.006336
      f-2     :     0.006185
      f+3     :     0.009005
      f-3     :     0.007036
 79 C s       :     2.771405  s :     2.771405
      pz      :     1.002031  p :     2.996358
      px      :     0.999245
      py      :     0.995082
      dz2     :     0.106661  d :     0.434080
      dxz     :     0.049560
      dyz     :     0.080287
      dx2y2   :     0.075297
      dxy     :     0.122276
      f0      :     0.004971  f :     0.045856
      f+1     :     0.004665
      f-1     :     0.007037
      f+2     :     0.006933
      f-2     :     0.007338
      f+3     :     0.007322
      f-3     :     0.007590
 80 H s       :     0.817867  s :     0.817867
      pz      :     0.022010  p :     0.069780
      px      :     0.016127
      py      :     0.031642
 81 H s       :     0.810015  s :     0.810015
      pz      :     0.028353  p :     0.059214
      px      :     0.017203
      py      :     0.013658
 82 H s       :     0.815345  s :     0.815345
      pz      :     0.018136  p :     0.059098
      px      :     0.028770
      py      :     0.012192
 83 H s       :     0.814404  s :     0.814404
      pz      :     0.035608  p :     0.069597
      px      :     0.016976
      py      :     0.017013
 84 H s       :     0.808968  s :     0.808968
      pz      :     0.026375  p :     0.059863
      px      :     0.014147
      py      :     0.019341
 85 H s       :     0.810788  s :     0.810788
      pz      :     0.033591  p :     0.064910
      px      :     0.014584
      py      :     0.016735
 86 H s       :     0.813128  s :     0.813128
      pz      :     0.017833  p :     0.058236
      px      :     0.016379
      py      :     0.024024
 87 H s       :     0.814275  s :     0.814275
      pz      :     0.031736  p :     0.065919
      px      :     0.018395
      py      :     0.015787
 88 H s       :     0.811090  s :     0.811090
      pz      :     0.033821  p :     0.064376
      px      :     0.014779
      py      :     0.015776
 89 H s       :     0.818302  s :     0.818302
      pz      :     0.014830  p :     0.067408
      px      :     0.029404
      py      :     0.023174


                      *****************************
                      * 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      6.1880     6.0000    -0.1880     4.0002     3.6874     0.3128
  1 C      6.1467     6.0000    -0.1467     4.0157     3.7035     0.3123
  2 C      6.1166     6.0000    -0.1166     4.0002     3.6860     0.3142
  3 C      6.2244     6.0000    -0.2244     3.9938     3.6755     0.3182
  4 C      6.1236     6.0000    -0.1236     4.0172     3.7051     0.3121
  5 H      0.9226     1.0000     0.0774     0.9884     0.9380     0.0504
  6 H      0.9198     1.0000     0.0802     0.9838     0.9336     0.0503
  7 H      0.9227     1.0000     0.0773     0.9888     0.9367     0.0522
  8 H      0.9184     1.0000     0.0816     0.9857     0.9339     0.0518
  9 H      0.9129     1.0000     0.0871     0.9860     0.9344     0.0516
 10 H      0.9286     1.0000     0.0714     0.9919     0.9403     0.0516
 11 H      0.9298     1.0000     0.0702     0.9790     0.9247     0.0543
 12 H      0.9086     1.0000     0.0914     0.9783     0.9280     0.0504
 13 H      0.9234     1.0000     0.0766     0.9919     0.9398     0.0520
 14 H      0.9138     1.0000     0.0862     0.9870     0.9369     0.0501
 15 C      6.2144     6.0000    -0.2144     4.0011     3.6731     0.3280
 16 C      6.1116     6.0000    -0.1116     3.9467     3.6280     0.3186
 17 C      6.1942     6.0000    -0.1942     4.0280     3.7056     0.3224
 18 C      6.1696     6.0000    -0.1696     4.0097     3.6854     0.3242
 19 C      6.1427     6.0000    -0.1427     4.0259     3.7094     0.3165
 20 H      0.9181     1.0000     0.0819     0.9831     0.9306     0.0525
 21 H      0.9196     1.0000     0.0804     0.9822     0.9276     0.0546
 22 H      0.9623     1.0000     0.0377     1.0055     0.9487     0.0568
 23 H      0.9006     1.0000     0.0994     0.9811     0.9311     0.0500
 24 H      0.9167     1.0000     0.0833     0.9816     0.9301     0.0515
 25 H      0.9084     1.0000     0.0916     0.9858     0.9332     0.0527
 26 H      0.9049     1.0000     0.0951     0.9860     0.9339     0.0522
 27 H      0.9145     1.0000     0.0855     0.9856     0.9331     0.0526
 28 H      0.9085     1.0000     0.0915     0.9837     0.9329     0.0508
 29 H      0.9166     1.0000     0.0834     0.9916     0.9406     0.0510
 30 C      6.1840     6.0000    -0.1840     3.9906     3.6684     0.3222
 31 C      6.1786     6.0000    -0.1786     4.0093     3.6808     0.3285
 32 C      6.1322     6.0000    -0.1322     4.0137     3.6933     0.3204
 33 C      6.1363     6.0000    -0.1363     4.0247     3.7143     0.3104
 34 C      6.1638     6.0000    -0.1638     4.0216     3.7090     0.3126
 35 H      0.9158     1.0000     0.0842     0.9816     0.9272     0.0544
 36 H      0.9191     1.0000     0.0809     0.9896     0.9367     0.0530
 37 H      0.9018     1.0000     0.0982     0.9811     0.9294     0.0518
 38 H      0.9130     1.0000     0.0870     0.9810     0.9283     0.0527
 39 H      0.9390     1.0000     0.0610     1.0031     0.9482     0.0549
 40 H      0.9348     1.0000     0.0652     1.0015     0.9490     0.0525
 41 H      0.9182     1.0000     0.0818     0.9911     0.9404     0.0507
 42 H      0.9175     1.0000     0.0825     0.9873     0.9373     0.0500
 43 H      0.9206     1.0000     0.0794     0.9820     0.9306     0.0515
 44 H      0.9239     1.0000     0.0761     0.9888     0.9380     0.0507
 45 C      6.0858     6.0000    -0.0858     3.9834     3.6756     0.3078
 46 C      6.1924     6.0000    -0.1924     4.0049     3.6807     0.3241
 47 C      6.1779     6.0000    -0.1779     3.9842     3.6620     0.3222
 48 C      6.1758     6.0000    -0.1758     3.9605     3.6403     0.3202
 49 C      6.1799     6.0000    -0.1799     4.0341     3.7167     0.3174
 50 H      0.9446     1.0000     0.0554     0.9982     0.9457     0.0525
 51 H      0.9150     1.0000     0.0850     0.9946     0.9466     0.0480
 52 H      0.9043     1.0000     0.0957     0.9849     0.9354     0.0495
 53 H      0.9255     1.0000     0.0745     0.9837     0.9285     0.0552
 54 H      0.9220     1.0000     0.0780     0.9889     0.9371     0.0518
 55 H      0.9063     1.0000     0.0937     0.9875     0.9390     0.0485
 56 H      0.9236     1.0000     0.0764     0.9853     0.9322     0.0531
 57 H      0.9161     1.0000     0.0839     0.9836     0.9307     0.0529
 58 H      0.9112     1.0000     0.0888     0.9867     0.9377     0.0490
 59 H      0.9200     1.0000     0.0800     0.9875     0.9360     0.0516
 60 C      6.1626     6.0000    -0.1626     4.0012     3.6807     0.3205
 61 C      6.1453     6.0000    -0.1453     3.9515     3.6317     0.3198
 62 C      6.2089     6.0000    -0.2089     4.0129     3.6905     0.3224
 63 C      6.1565     6.0000    -0.1565     3.9942     3.6721     0.3221
 64 C      6.1728     6.0000    -0.1728     4.0372     3.7159     0.3213
 65 H      0.9147     1.0000     0.0853     0.9803     0.9271     0.0532
 66 H      0.9245     1.0000     0.0755     0.9913     0.9390     0.0523
 67 H      0.9035     1.0000     0.0965     0.9885     0.9388     0.0497
 68 H      0.9425     1.0000     0.0575     0.9965     0.9426     0.0539
 69 H      0.9131     1.0000     0.0869     0.9875     0.9381     0.0494
 70 H      0.9129     1.0000     0.0871     0.9819     0.9300     0.0518
 71 H      0.9121     1.0000     0.0879     0.9914     0.9421     0.0492
 72 H      0.9150     1.0000     0.0850     0.9867     0.9350     0.0517
 73 H      0.9017     1.0000     0.0983     0.9850     0.9347     0.0502
 74 H      0.9133     1.0000     0.0867     0.9856     0.9327     0.0528
 75 C      6.1594     6.0000    -0.1594     3.9934     3.6739     0.3195
 76 C      6.2180     6.0000    -0.2180     4.0008     3.6775     0.3233
 77 C      6.1490     6.0000    -0.1490     4.0358     3.7137     0.3221
 78 C      6.1528     6.0000    -0.1528     3.9941     3.6724     0.3217
 79 C      6.1782     6.0000    -0.1782     4.0256     3.7055     0.3201
 80 H      0.9028     1.0000     0.0972     0.9841     0.9349     0.0492
 81 H      0.9271     1.0000     0.0729     0.9838     0.9293     0.0546
 82 H      0.9168     1.0000     0.0832     0.9805     0.9266     0.0539
 83 H      0.9107     1.0000     0.0893     0.9860     0.9349     0.0510
 84 H      0.9075     1.0000     0.0925     0.9841     0.9319     0.0523
 85 H      0.9244     1.0000     0.0756     0.9866     0.9336     0.0530
 86 H      0.9111     1.0000     0.0889     0.9893     0.9359     0.0534
 87 H      0.9120     1.0000     0.0880     0.9881     0.9376     0.0506
 88 H      0.9195     1.0000     0.0805     0.9849     0.9329     0.0521
 89 H      0.9097     1.0000     0.0903     0.9875     0.9372     0.0503

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9004 B(  0-C ,  4-C ) :   0.9155 B(  0-C ,  5-H ) :   0.9621 
B(  0-C ,  6-H ) :   0.9554 B(  1-C ,  2-C ) :   0.9361 B(  1-C ,  7-H ) :   0.9484 
B(  1-C ,  8-H ) :   0.9512 B(  2-C ,  3-C ) :   0.8862 B(  2-C ,  9-H ) :   0.9458 
B(  2-C , 10-H ) :   0.9527 B(  3-C ,  4-C ) :   0.9180 B(  3-C , 11-H ) :   0.9546 
B(  3-C , 12-H ) :   0.9502 B(  4-C , 13-H ) :   0.9504 B(  4-C , 14-H ) :   0.9487 
B( 15-C , 16-C ) :   0.8840 B( 15-C , 19-C ) :   0.9169 B( 15-C , 20-H ) :   0.9557 
B( 15-C , 21-H ) :   0.9485 B( 16-C , 17-C ) :   0.9093 B( 16-C , 22-H ) :   0.9564 
B( 16-C , 23-H ) :   0.9396 B( 17-C , 18-C ) :   0.9109 B( 17-C , 24-H ) :   0.9542 
B( 17-C , 25-H ) :   0.9430 B( 18-C , 19-C ) :   0.9152 B( 18-C , 26-H ) :   0.9458 
B( 18-C , 27-H ) :   0.9540 B( 19-C , 28-H ) :   0.9450 B( 19-C , 29-H ) :   0.9549 
B( 30-C , 31-C ) :   0.8990 B( 30-C , 34-C ) :   0.9088 B( 30-C , 35-H ) :   0.9509 
B( 30-C , 36-H ) :   0.9456 B( 31-C , 32-C ) :   0.9107 B( 31-C , 37-H ) :   0.9472 
B( 31-C , 38-H ) :   0.9505 B( 32-C , 33-C ) :   0.9112 B( 32-C , 39-H ) :   0.9501 
B( 32-C , 40-H ) :   0.9598 B( 33-C , 34-C ) :   0.9175 B( 33-C , 41-H ) :   0.9518 
B( 33-C , 42-H ) :   0.9548 B( 34-C , 43-H ) :   0.9522 B( 34-C , 44-H ) :   0.9609 
B( 45-C , 46-C ) :   0.9057 B( 45-C , 49-C ) :   0.9169 B( 45-C , 50-H ) :   0.9531 
B( 45-C , 51-H ) :   0.9469 B( 46-C , 47-C ) :   0.9002 B( 46-C , 52-H ) :   0.9481 
B( 46-C , 53-H ) :   0.9549 B( 47-C , 48-C ) :   0.8876 B( 47-C , 54-H ) :   0.9553 
B( 47-C , 55-H ) :   0.9520 B( 48-C , 49-C ) :   0.9034 B( 48-C , 56-H ) :   0.9551 
B( 48-C , 57-H ) :   0.9505 B( 49-C , 58-H ) :   0.9533 B( 49-C , 59-H ) :   0.9510 
B( 60-C , 61-C ) :   0.8806 B( 60-C , 64-C ) :   0.9172 B( 60-C , 65-H ) :   0.9592 
B( 60-C , 66-H ) :   0.9575 B( 61-C , 62-C ) :   0.9026 B( 61-C , 67-H ) :   0.9444 
B( 61-C , 68-H ) :   0.9640 B( 62-C , 63-C ) :   0.8930 B( 62-C , 69-H ) :   0.9589 
B( 62-C , 70-H ) :   0.9599 B( 63-C , 64-C ) :   0.9148 B( 63-C , 71-H ) :   0.9582 
B( 63-C , 72-H ) :   0.9526 B( 64-C , 73-H ) :   0.9526 B( 64-C , 74-H ) :   0.9515 
B( 75-C , 76-C ) :   0.8944 B( 75-C , 79-C ) :   0.9192 B( 75-C , 80-H ) :   0.9506 
B( 75-C , 81-H ) :   0.9500 B( 76-C , 77-C ) :   0.9193 B( 76-C , 82-H ) :   0.9447 
B( 76-C , 83-H ) :   0.9553 B( 77-C , 78-C ) :   0.9240 B( 77-C , 84-H ) :   0.9431 
B( 77-C , 85-H ) :   0.9467 B( 78-C , 79-C ) :   0.9020 B( 78-C , 86-H ) :   0.9437 
B( 78-C , 87-H ) :   0.9428 B( 79-C , 88-H ) :   0.9594 B( 79-C , 89-H ) :   0.9488 



                *******************************************
                * 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 :   -0.244492
   1 C :   -0.193280
   2 C :   -0.172996
   3 C :   -0.274093
   4 C :   -0.173244
   5 H :    0.106598
   6 H :    0.107758
   7 H :    0.101715
   8 H :    0.105099
   9 H :    0.110513
  10 H :    0.097029
  11 H :    0.100136
  12 H :    0.119154
  13 H :    0.101691
  14 H :    0.108508
  15 C :   -0.259951
  16 C :   -0.169924
  17 C :   -0.238410
  18 C :   -0.218907
  19 C :   -0.196634
  20 H :    0.106414
  21 H :    0.112187
  22 H :    0.068384
  23 H :    0.121999
  24 H :    0.107931
  25 H :    0.115901
  26 H :    0.117955
  27 H :    0.109001
  28 H :    0.112932
  29 H :    0.109394
  30 C :   -0.233929
  31 C :   -0.229165
  32 C :   -0.193332
  33 C :   -0.195300
  34 C :   -0.215546
  35 H :    0.110336
  36 H :    0.109196
  37 H :    0.122466
  38 H :    0.109624
  39 H :    0.089979
  40 H :    0.096161
  41 H :    0.112253
  42 H :    0.108040
  43 H :    0.106111
  44 H :    0.104835
  45 C :   -0.156265
  46 C :   -0.233809
  47 C :   -0.229876
  48 C :   -0.226418
  49 C :   -0.226246
  50 H :    0.086964
  51 H :    0.109250
  52 H :    0.117934
  53 H :    0.102283
  54 H :    0.104407
  55 H :    0.118019
  56 H :    0.104859
  57 H :    0.109788
  58 H :    0.112527
  59 H :    0.106425
  60 C :   -0.214783
  61 C :   -0.211010
  62 C :   -0.251108
  63 C :   -0.210183
  64 C :   -0.218942
  65 H :    0.112118
  66 H :    0.100320
  67 H :    0.122131
  68 H :    0.089744
  69 H :    0.113010
  70 H :    0.113407
  71 H :    0.112815
  72 H :    0.109789
  73 H :    0.120451
  74 H :    0.110720
  75 C :   -0.208277
  76 C :   -0.268031
  77 C :   -0.193476
  78 C :   -0.201384
  79 C :   -0.224853
  80 H :    0.119661
  81 H :    0.099201
  82 H :    0.108271
  83 H :    0.118089
  84 H :    0.112084
  85 H :    0.099937
  86 H :    0.112694
  87 H :    0.109869
  88 H :    0.104580
  89 H :    0.113218
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.273183
   1 C :   -0.266180
   2 C :   -0.261172
   3 C :   -0.295620
   4 C :   -0.249925
   5 H :    0.126814
   6 H :    0.125349
   7 H :    0.138901
   8 H :    0.138832
   9 H :    0.136370
  10 H :    0.137572
  11 H :    0.138308
  12 H :    0.130357
  13 H :    0.138979
  14 H :    0.132242
  15 C :   -0.277937
  16 C :   -0.273492
  17 C :   -0.264764
  18 C :   -0.252889
  19 C :   -0.258075
  20 H :    0.131764
  21 H :    0.142451
  22 H :    0.142885
  23 H :    0.129275
  24 H :    0.126287
  25 H :    0.134433
  26 H :    0.131285
  27 H :    0.134624
  28 H :    0.130064
  29 H :    0.134164
  30 C :   -0.279035
  31 C :   -0.254677
  32 C :   -0.253348
  33 C :   -0.260198
  34 C :   -0.273812
  35 H :    0.147204
  36 H :    0.131567
  37 H :    0.125142
  38 H :    0.134197
  39 H :    0.131833
  40 H :    0.126072
  41 H :    0.133571
  42 H :    0.133577
  43 H :    0.128825
  44 H :    0.129355
  45 C :   -0.269140
  46 C :   -0.256867
  47 C :   -0.244820
  48 C :   -0.276371
  49 C :   -0.247361
  50 H :    0.141123
  51 H :    0.126340
  52 H :    0.122157
  53 H :    0.141497
  54 H :    0.129210
  55 H :    0.115486
  56 H :    0.133237
  57 H :    0.131454
  58 H :    0.122177
  59 H :    0.132101
  60 C :   -0.272919
  61 C :   -0.269354
  62 C :   -0.256223
  63 C :   -0.234162
  64 C :   -0.249201
  65 H :    0.139467
  66 H :    0.124106
  67 H :    0.122904
  68 H :    0.132069
  69 H :    0.119573
  70 H :    0.128642
  71 H :    0.116507
  72 H :    0.127249
  73 H :    0.128365
  74 H :    0.136240
  75 C :   -0.267435
  76 C :   -0.273553
  77 C :   -0.263151
  78 C :   -0.255977
  79 C :   -0.267083
  80 H :    0.120784
  81 H :    0.142290
  82 H :    0.136478
  83 H :    0.124720
  84 H :    0.140896
  85 H :    0.133979
  86 H :    0.139764
  87 H :    0.128804
  88 H :    0.134040
  89 H :    0.123966

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.752290  s :     2.752290
      pz      :     1.026640  p :     3.028275
      px      :     1.024030
      py      :     0.977605
      dz2     :     0.091531  d :     0.441090
      dxz     :     0.067826
      dyz     :     0.084150
      dx2y2   :     0.080553
      dxy     :     0.117030
      f0      :     0.004893  f :     0.051528
      f+1     :     0.008462
      f-1     :     0.006212
      f+2     :     0.006537
      f-2     :     0.008531
      f+3     :     0.007782
      f-3     :     0.009111
  1 C s       :     2.765912  s :     2.765912
      pz      :     1.008504  p :     3.015058
      px      :     1.019913
      py      :     0.986640
      dz2     :     0.065474  d :     0.433536
      dxz     :     0.087786
      dyz     :     0.109317
      dx2y2   :     0.097393
      dxy     :     0.073565
      f0      :     0.005939  f :     0.051675
      f+1     :     0.008165
      f-1     :     0.007598
      f+2     :     0.007243
      f-2     :     0.007111
      f+3     :     0.007824
      f-3     :     0.007795
  2 C s       :     2.767404  s :     2.767404
      pz      :     1.002032  p :     3.016273
      px      :     1.024764
      py      :     0.989477
      dz2     :     0.098819  d :     0.427769
      dxz     :     0.061062
      dyz     :     0.065622
      dx2y2   :     0.092206
      dxy     :     0.110059
      f0      :     0.006506  f :     0.049726
      f+1     :     0.003608
      f-1     :     0.004801
      f+2     :     0.008235
      f-2     :     0.009942
      f+3     :     0.009048
      f-3     :     0.007585
  3 C s       :     2.757929  s :     2.757929
      pz      :     1.009429  p :     3.023116
      px      :     1.013318
      py      :     1.000368
      dz2     :     0.088032  d :     0.460980
      dxz     :     0.121973
      dyz     :     0.061461
      dx2y2   :     0.121593
      dxy     :     0.067921
      f0      :     0.006866  f :     0.053596
      f+1     :     0.008315
      f-1     :     0.007197
      f+2     :     0.007977
      f-2     :     0.007199
      f+3     :     0.008268
      f-3     :     0.007774
  4 C s       :     2.766888  s :     2.766888
      pz      :     1.016098  p :     3.015171
      px      :     1.009026
      py      :     0.990047
      dz2     :     0.103578  d :     0.419408
      dxz     :     0.048852
      dyz     :     0.095816
      dx2y2   :     0.105292
      dxy     :     0.065871
      f0      :     0.006623  f :     0.048457
      f+1     :     0.006376
      f-1     :     0.007205
      f+2     :     0.007169
      f-2     :     0.007892
      f+3     :     0.007497
      f-3     :     0.005695
  5 H s       :     0.801848  s :     0.801848
      pz      :     0.032857  p :     0.071338
      px      :     0.019073
      py      :     0.019408
  6 H s       :     0.803452  s :     0.803452
      pz      :     0.019593  p :     0.071199
      px      :     0.024451
      py      :     0.027156
  7 H s       :     0.797401  s :     0.797401
      pz      :     0.025485  p :     0.063699
      px      :     0.014444
      py      :     0.023769
  8 H s       :     0.797505  s :     0.797505
      pz      :     0.021588  p :     0.063663
      px      :     0.028033
      py      :     0.014042
  9 H s       :     0.800787  s :     0.800787
      pz      :     0.035837  p :     0.062843
      px      :     0.013909
      py      :     0.013096
 10 H s       :     0.793717  s :     0.793717
      pz      :     0.018748  p :     0.068710
      px      :     0.027224
      py      :     0.022739
 11 H s       :     0.801445  s :     0.801445
      pz      :     0.024111  p :     0.060247
      px      :     0.022860
      py      :     0.013275
 12 H s       :     0.801350  s :     0.801350
      pz      :     0.016292  p :     0.068293
      px      :     0.015559
      py      :     0.036442
 13 H s       :     0.794045  s :     0.794045
      pz      :     0.015915  p :     0.066976
      px      :     0.035876
      py      :     0.015184
 14 H s       :     0.799060  s :     0.799060
      pz      :     0.033401  p :     0.068698
      px      :     0.016978
      py      :     0.018319
 15 C s       :     2.781467  s :     2.781467
      pz      :     1.009657  p :     3.017078
      px      :     1.007112
      py      :     1.000309
      dz2     :     0.105723  d :     0.431785
      dxz     :     0.072607
      dyz     :     0.096674
      dx2y2   :     0.056236
      dxy     :     0.100545
      f0      :     0.008864  f :     0.047607
      f+1     :     0.006135
      f-1     :     0.007407
      f+2     :     0.007201
      f-2     :     0.008255
      f+3     :     0.004885
      f-3     :     0.004860
 16 C s       :     2.775260  s :     2.775260
      pz      :     1.012954  p :     3.027287
      px      :     1.008795
      py      :     1.005538
      dz2     :     0.098587  d :     0.422924
      dxz     :     0.039836
      dyz     :     0.104036
      dx2y2   :     0.100875
      dxy     :     0.079590
      f0      :     0.004638  f :     0.048021
      f+1     :     0.004798
      f-1     :     0.009690
      f+2     :     0.006386
      f-2     :     0.009081
      f+3     :     0.006469
      f-3     :     0.006959
 17 C s       :     2.782066  s :     2.782066
      pz      :     1.002249  p :     3.029287
      px      :     1.023494
      py      :     1.003543
      dz2     :     0.079928  d :     0.408379
      dxz     :     0.081147
      dyz     :     0.087879
      dx2y2   :     0.056894
      dxy     :     0.102531
      f0      :     0.006419  f :     0.045032
      f+1     :     0.005237
      f-1     :     0.008738
      f+2     :     0.005657
      f-2     :     0.006081
      f+3     :     0.006220
      f-3     :     0.006679
 18 C s       :     2.794091  s :     2.794091
      pz      :     1.002837  p :     3.017199
      px      :     1.015809
      py      :     0.998554
      dz2     :     0.071786  d :     0.399126
      dxz     :     0.063767
      dyz     :     0.108861
      dx2y2   :     0.091240
      dxy     :     0.063472
      f0      :     0.006679  f :     0.042472
      f+1     :     0.006050
      f-1     :     0.006014
      f+2     :     0.006371
      f-2     :     0.005577
      f+3     :     0.005593
      f-3     :     0.006187
 19 C s       :     2.782963  s :     2.782963
      pz      :     1.011614  p :     3.026217
      px      :     1.015581
      py      :     0.999021
      dz2     :     0.073938  d :     0.403307
      dxz     :     0.100755
      dyz     :     0.079360
      dx2y2   :     0.061980
      dxy     :     0.087274
      f0      :     0.007407  f :     0.045588
      f+1     :     0.006033
      f-1     :     0.007475
      f+2     :     0.007858
      f-2     :     0.005413
      f+3     :     0.004089
      f-3     :     0.007313
 20 H s       :     0.802754  s :     0.802754
      pz      :     0.016436  p :     0.065483
      px      :     0.022207
      py      :     0.026839
 21 H s       :     0.798648  s :     0.798648
      pz      :     0.012570  p :     0.058901
      px      :     0.031064
      py      :     0.015267
 22 H s       :     0.795114  s :     0.795114
      pz      :     0.013614  p :     0.062001
      px      :     0.034017
      py      :     0.014370
 23 H s       :     0.802376  s :     0.802376
      pz      :     0.033568  p :     0.068349
      px      :     0.016211
      py      :     0.018570
 24 H s       :     0.805425  s :     0.805425
      pz      :     0.016800  p :     0.068287
      px      :     0.025116
      py      :     0.026371
 25 H s       :     0.802565  s :     0.802565
      pz      :     0.025673  p :     0.063002
      px      :     0.020417
      py      :     0.016912
 26 H s       :     0.805468  s :     0.805468
      pz      :     0.023401  p :     0.063247
      px      :     0.013661
      py      :     0.026186
 27 H s       :     0.800488  s :     0.800488
      pz      :     0.016443  p :     0.064888
      px      :     0.033277
      py      :     0.015168
 28 H s       :     0.804371  s :     0.804371
      pz      :     0.026347  p :     0.065565
      px      :     0.024543
      py      :     0.014675
 29 H s       :     0.799642  s :     0.799642
      pz      :     0.015532  p :     0.066193
      px      :     0.026497
      py      :     0.024164
 30 C s       :     2.772527  s :     2.772527
      pz      :     1.012667  p :     3.022224
      px      :     1.008112
      py      :     1.001445
      dz2     :     0.087620  d :     0.434559
      dxz     :     0.075957
      dyz     :     0.113825
      dx2y2   :     0.096870
      dxy     :     0.060287
      f0      :     0.009431  f :     0.049725
      f+1     :     0.005528
      f-1     :     0.007081
      f+2     :     0.006280
      f-2     :     0.010058
      f+3     :     0.006837
      f-3     :     0.004510
 31 C s       :     2.789491  s :     2.789491
      pz      :     1.011837  p :     3.019596
      px      :     1.001111
      py      :     1.006648
      dz2     :     0.101706  d :     0.400675
      dxz     :     0.048643
      dyz     :     0.068393
      dx2y2   :     0.074422
      dxy     :     0.107510
      f0      :     0.003964  f :     0.044915
      f+1     :     0.005144
      f-1     :     0.007785
      f+2     :     0.007747
      f-2     :     0.006753
      f+3     :     0.006392
      f-3     :     0.007129
 32 C s       :     2.777037  s :     2.777037
      pz      :     1.014835  p :     3.027173
      px      :     1.004885
      py      :     1.007453
      dz2     :     0.082426  d :     0.403647
      dxz     :     0.104260
      dyz     :     0.061604
      dx2y2   :     0.093690
      dxy     :     0.061667
      f0      :     0.005961  f :     0.045491
      f+1     :     0.007755
      f-1     :     0.006382
      f+2     :     0.006445
      f-2     :     0.006500
      f+3     :     0.006358
      f-3     :     0.006090
 33 C s       :     2.757929  s :     2.757929
      pz      :     1.009705  p :     3.026154
      px      :     1.013977
      py      :     1.002472
      dz2     :     0.083926  d :     0.426365
      dxz     :     0.066563
      dyz     :     0.099658
      dx2y2   :     0.074355
      dxy     :     0.101862
      f0      :     0.005949  f :     0.049751
      f+1     :     0.007047
      f-1     :     0.007542
      f+2     :     0.006350
      f-2     :     0.007507
      f+3     :     0.006238
      f-3     :     0.009119
 34 C s       :     2.756591  s :     2.756591
      pz      :     1.006729  p :     3.018495
      px      :     1.008612
      py      :     1.003154
      dz2     :     0.101904  d :     0.447469
      dxz     :     0.103605
      dyz     :     0.066551
      dx2y2   :     0.087154
      dxy     :     0.088255
      f0      :     0.007171  f :     0.051258
      f+1     :     0.008253
      f-1     :     0.006981
      f+2     :     0.005634
      f-2     :     0.008870
      f+3     :     0.009430
      f-3     :     0.004920
 35 H s       :     0.794781  s :     0.794781
      pz      :     0.018831  p :     0.058015
      px      :     0.014333
      py      :     0.024851
 36 H s       :     0.802744  s :     0.802744
      pz      :     0.016033  p :     0.065689
      px      :     0.035103
      py      :     0.014553
 37 H s       :     0.808206  s :     0.808206
      pz      :     0.014299  p :     0.066652
      px      :     0.028671
      py      :     0.023682
 38 H s       :     0.802856  s :     0.802856
      pz      :     0.032838  p :     0.062948
      px      :     0.014549
      py      :     0.015561
 39 H s       :     0.802862  s :     0.802862
      pz      :     0.014361  p :     0.065306
      px      :     0.016108
      py      :     0.034837
 40 H s       :     0.803555  s :     0.803555
      pz      :     0.029508  p :     0.070373
      px      :     0.024789
      py      :     0.016076
 41 H s       :     0.798191  s :     0.798191
      pz      :     0.029923  p :     0.068238
      px      :     0.016179
      py      :     0.022136
 42 H s       :     0.795213  s :     0.795213
      pz      :     0.016625  p :     0.071210
      px      :     0.030484
      py      :     0.024101
 43 H s       :     0.803322  s :     0.803322
      pz      :     0.031363  p :     0.067853
      px      :     0.019507
      py      :     0.016982
 44 H s       :     0.801407  s :     0.801407
      pz      :     0.016444  p :     0.069238
      px      :     0.019986
      py      :     0.032808
 45 C s       :     2.760644  s :     2.760644
      pz      :     0.995464  p :     3.033002
      px      :     1.013896
      py      :     1.023642
      dz2     :     0.072678  d :     0.424207
      dxz     :     0.096392
      dyz     :     0.092612
      dx2y2   :     0.075600
      dxy     :     0.086926
      f0      :     0.010690  f :     0.051287
      f+1     :     0.004689
      f-1     :     0.007621
      f+2     :     0.007422
      f-2     :     0.005672
      f+3     :     0.005227
      f-3     :     0.009966
 46 C s       :     2.783203  s :     2.783203
      pz      :     0.979105  p :     3.014407
      px      :     1.026215
      py      :     1.009087
      dz2     :     0.069684  d :     0.413184
      dxz     :     0.056445
      dyz     :     0.117186
      dx2y2   :     0.097330
      dxy     :     0.072539
      f0      :     0.007228  f :     0.046073
      f+1     :     0.005442
      f-1     :     0.005736
      f+2     :     0.004354
      f-2     :     0.009926
      f+3     :     0.006495
      f-3     :     0.006892
 47 C s       :     2.785513  s :     2.785513
      pz      :     0.979854  p :     3.032031
      px      :     1.036257
      py      :     1.015919
      dz2     :     0.086343  d :     0.383684
      dxz     :     0.075485
      dyz     :     0.076739
      dx2y2   :     0.064706
      dxy     :     0.080410
      f0      :     0.005909  f :     0.043592
      f+1     :     0.003804
      f-1     :     0.009908
      f+2     :     0.008891
      f-2     :     0.005062
      f+3     :     0.006068
      f-3     :     0.003949
 48 C s       :     2.778681  s :     2.778681
      pz      :     0.997722  p :     3.022903
      px      :     1.022776
      py      :     1.002405
      dz2     :     0.075996  d :     0.427167
      dxz     :     0.085239
      dyz     :     0.098980
      dx2y2   :     0.086096
      dxy     :     0.080856
      f0      :     0.005246  f :     0.047620
      f+1     :     0.005222
      f-1     :     0.010257
      f+2     :     0.005994
      f-2     :     0.007113
      f+3     :     0.005521
      f-3     :     0.008266
 49 C s       :     2.776943  s :     2.776943
      pz      :     0.990575  p :     3.024290
      px      :     1.026193
      py      :     1.007522
      dz2     :     0.101551  d :     0.400997
      dxz     :     0.062602
      dyz     :     0.097950
      dx2y2   :     0.065033
      dxy     :     0.073861
      f0      :     0.007184  f :     0.045132
      f+1     :     0.007420
      f-1     :     0.008324
      f+2     :     0.005669
      f-2     :     0.007434
      f+3     :     0.005685
      f-3     :     0.003417
 50 H s       :     0.793343  s :     0.793343
      pz      :     0.020771  p :     0.065534
      px      :     0.028843
      py      :     0.015921
 51 H s       :     0.799949  s :     0.799949
      pz      :     0.020013  p :     0.073710
      px      :     0.027507
      py      :     0.026190
 52 H s       :     0.807616  s :     0.807616
      pz      :     0.017378  p :     0.070227
      px      :     0.037779
      py      :     0.015071
 53 H s       :     0.795808  s :     0.795808
      pz      :     0.021626  p :     0.062695
      px      :     0.019009
      py      :     0.022059
 54 H s       :     0.802766  s :     0.802766
      pz      :     0.021617  p :     0.068024
      px      :     0.030817
      py      :     0.015590
 55 H s       :     0.810695  s :     0.810695
      pz      :     0.016601  p :     0.073819
      px      :     0.024731
      py      :     0.032486
 56 H s       :     0.801578  s :     0.801578
      pz      :     0.027828  p :     0.065185
      px      :     0.021686
      py      :     0.015671
 57 H s       :     0.805348  s :     0.805348
      pz      :     0.017222  p :     0.063198
      px      :     0.030447
      py      :     0.015528
 58 H s       :     0.805639  s :     0.805639
      pz      :     0.018647  p :     0.072184
      px      :     0.023548
      py      :     0.029989
 59 H s       :     0.800896  s :     0.800896
      pz      :     0.014875  p :     0.067004
      px      :     0.035892
      py      :     0.016238
 60 C s       :     2.770426  s :     2.770426
      pz      :     1.024495  p :     3.032334
      px      :     1.002436
      py      :     1.005404
      dz2     :     0.059229  d :     0.423117
      dxz     :     0.074021
      dyz     :     0.101777
      dx2y2   :     0.112740
      dxy     :     0.075350
      f0      :     0.005948  f :     0.047041
      f+1     :     0.004552
      f-1     :     0.007276
      f+2     :     0.007354
      f-2     :     0.005325
      f+3     :     0.009291
      f-3     :     0.007294
 61 C s       :     2.769754  s :     2.769754
      pz      :     1.022319  p :     3.036900
      px      :     1.002679
      py      :     1.011902
      dz2     :     0.087309  d :     0.415668
      dxz     :     0.078982
      dyz     :     0.063456
      dx2y2   :     0.093778
      dxy     :     0.092144
      f0      :     0.005778  f :     0.047032
      f+1     :     0.006764
      f-1     :     0.003372
      f+2     :     0.006365
      f-2     :     0.009534
      f+3     :     0.009041
      f-3     :     0.006178
 62 C s       :     2.778004  s :     2.778004
      pz      :     1.024384  p :     3.032233
      px      :     1.001773
      py      :     1.006075
      dz2     :     0.079183  d :     0.401386
      dxz     :     0.068484
      dyz     :     0.077164
      dx2y2   :     0.083027
      dxy     :     0.093527
      f0      :     0.005313  f :     0.044601
      f+1     :     0.004852
      f-1     :     0.006912
      f+2     :     0.004406
      f-2     :     0.007761
      f+3     :     0.006495
      f-3     :     0.008862
 63 C s       :     2.792088  s :     2.792088
      pz      :     1.023467  p :     3.029104
      px      :     0.986891
      py      :     1.018746
      dz2     :     0.056695  d :     0.372637
      dxz     :     0.093753
      dyz     :     0.064048
      dx2y2   :     0.094665
      dxy     :     0.063477
      f0      :     0.004596  f :     0.040333
      f+1     :     0.006985
      f-1     :     0.004414
      f+2     :     0.006772
      f-2     :     0.004534
      f+3     :     0.005571
      f-3     :     0.007462
 64 C s       :     2.788902  s :     2.788902
      pz      :     1.021876  p :     3.025570
      px      :     0.991384
      py      :     1.012310
      dz2     :     0.098346  d :     0.391493
      dxz     :     0.050070
      dyz     :     0.054050
      dx2y2   :     0.085637
      dxy     :     0.103389
      f0      :     0.005679  f :     0.043237
      f+1     :     0.003224
      f-1     :     0.005160
      f+2     :     0.008122
      f-2     :     0.006226
      f+3     :     0.008293
      f-3     :     0.006534
 65 H s       :     0.797282  s :     0.797282
      pz      :     0.022334  p :     0.063250
      px      :     0.014418
      py      :     0.026498
 66 H s       :     0.804856  s :     0.804856
      pz      :     0.020183  p :     0.071038
      px      :     0.034406
      py      :     0.016449
 67 H s       :     0.805471  s :     0.805471
      pz      :     0.037331  p :     0.071625
      px      :     0.016351
      py      :     0.017943
 68 H s       :     0.799926  s :     0.799926
      pz      :     0.019908  p :     0.068005
      px      :     0.018283
      py      :     0.029814
 69 H s       :     0.807045  s :     0.807045
      pz      :     0.035379  p :     0.073382
      px      :     0.018748
      py      :     0.019255
 70 H s       :     0.804848  s :     0.804848
      pz      :     0.018033  p :     0.066509
      px      :     0.029361
      py      :     0.019115
 71 H s       :     0.808614  s :     0.808614
      pz      :     0.022955  p :     0.074879
      px      :     0.017135
      py      :     0.034789
 72 H s       :     0.805555  s :     0.805555
      pz      :     0.027688  p :     0.067195
      px      :     0.024238
      py      :     0.015269
 73 H s       :     0.803781  s :     0.803781
      pz      :     0.016519  p :     0.067855
      px      :     0.021906
      py      :     0.029430
 74 H s       :     0.800799  s :     0.800799
      pz      :     0.035656  p :     0.062961
      px      :     0.013712
      py      :     0.013593
 75 C s       :     2.772497  s :     2.772497
      pz      :     1.018130  p :     3.026211
      px      :     1.003387
      py      :     1.004694
      dz2     :     0.058796  d :     0.420956
      dxz     :     0.080476
      dyz     :     0.090142
      dx2y2   :     0.098436
      dxy     :     0.093106
      f0      :     0.004290  f :     0.047771
      f+1     :     0.008963
      f-1     :     0.004544
      f+2     :     0.005437
      f-2     :     0.006251
      f+3     :     0.009938
      f-3     :     0.008346
 76 C s       :     2.773259  s :     2.773259
      pz      :     1.028601  p :     3.030610
      px      :     0.995222
      py      :     1.006787
      dz2     :     0.072545  d :     0.422090
      dxz     :     0.072212
      dyz     :     0.079103
      dx2y2   :     0.109715
      dxy     :     0.088515
      f0      :     0.005132  f :     0.047594
      f+1     :     0.003628
      f-1     :     0.006618
      f+2     :     0.007438
      f-2     :     0.006520
      f+3     :     0.008371
      f-3     :     0.009887
 77 C s       :     2.785382  s :     2.785382
      pz      :     1.012913  p :     3.016939
      px      :     0.996432
      py      :     1.007594
      dz2     :     0.058338  d :     0.414838
      dxz     :     0.065859
      dyz     :     0.092392
      dx2y2   :     0.097420
      dxy     :     0.100830
      f0      :     0.006646  f :     0.045992
      f+1     :     0.004176
      f-1     :     0.004873
      f+2     :     0.004928
      f-2     :     0.005666
      f+3     :     0.008399
      f-3     :     0.011304
 78 C s       :     2.792236  s :     2.792236
      pz      :     1.019989  p :     3.020251
      px      :     0.998271
      py      :     1.001992
      dz2     :     0.068991  d :     0.398891
      dxz     :     0.088369
      dyz     :     0.069491
      dx2y2   :     0.079394
      dxy     :     0.092646
      f0      :     0.004632  f :     0.044599
      f+1     :     0.005164
      f-1     :     0.006263
      f+2     :     0.006342
      f-2     :     0.006119
      f+3     :     0.009031
      f-3     :     0.007048
 79 C s       :     2.777226  s :     2.777226
      pz      :     1.012787  p :     3.019596
      px      :     1.006880
      py      :     0.999930
      dz2     :     0.103500  d :     0.424706
      dxz     :     0.049659
      dyz     :     0.077460
      dx2y2   :     0.075942
      dxy     :     0.118145
      f0      :     0.004829  f :     0.045554
      f+1     :     0.004675
      f-1     :     0.007008
      f+2     :     0.006940
      f-2     :     0.007314
      f+3     :     0.007359
      f-3     :     0.007430
 80 H s       :     0.808149  s :     0.808149
      pz      :     0.022532  p :     0.071066
      px      :     0.016771
      py      :     0.031763
 81 H s       :     0.797107  s :     0.797107
      pz      :     0.028562  p :     0.060603
      px      :     0.017728
      py      :     0.014314
 82 H s       :     0.803077  s :     0.803077
      pz      :     0.018603  p :     0.060446
      px      :     0.028988
      py      :     0.012855
 83 H s       :     0.804362  s :     0.804362
      pz      :     0.035683  p :     0.070918
      px      :     0.017576
      py      :     0.017660
 84 H s       :     0.798185  s :     0.798185
      pz      :     0.026445  p :     0.060920
      px      :     0.014667
      py      :     0.019808
 85 H s       :     0.799900  s :     0.799900
      pz      :     0.033463  p :     0.066122
      px      :     0.015218
      py      :     0.017441
 86 H s       :     0.800882  s :     0.800882
      pz      :     0.018109  p :     0.059353
      px      :     0.016916
      py      :     0.024328
 87 H s       :     0.804183  s :     0.804183
      pz      :     0.031836  p :     0.067013
      px      :     0.018872
      py      :     0.016305
 88 H s       :     0.800302  s :     0.800302
      pz      :     0.033872  p :     0.065658
      px      :     0.015420
      py      :     0.016366
 89 H s       :     0.807213  s :     0.807213
      pz      :     0.015491  p :     0.068821
      px      :     0.029731
      py      :     0.023598


                      *****************************
                      * 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      6.2445     6.0000    -0.2445     3.9836     3.6746     0.3090
  1 C      6.1933     6.0000    -0.1933     3.9926     3.6843     0.3082
  2 C      6.1730     6.0000    -0.1730     3.9836     3.6732     0.3104
  3 C      6.2741     6.0000    -0.2741     3.9816     3.6678     0.3138
  4 C      6.1732     6.0000    -0.1732     3.9888     3.6806     0.3082
  5 H      0.8934     1.0000     0.1066     0.9785     0.9293     0.0492
  6 H      0.8922     1.0000     0.1078     0.9756     0.9264     0.0492
  7 H      0.8983     1.0000     0.1017     0.9817     0.9305     0.0512
  8 H      0.8949     1.0000     0.1051     0.9796     0.9288     0.0508
  9 H      0.8895     1.0000     0.1105     0.9798     0.9293     0.0506
 10 H      0.9030     1.0000     0.0970     0.9842     0.9336     0.0505
 11 H      0.8999     1.0000     0.1001     0.9698     0.9167     0.0531
 12 H      0.8808     1.0000     0.1192     0.9704     0.9214     0.0491
 13 H      0.8983     1.0000     0.1017     0.9852     0.9343     0.0509
 14 H      0.8915     1.0000     0.1085     0.9815     0.9324     0.0491
 15 C      6.2600     6.0000    -0.2600     3.9775     3.6541     0.3234
 16 C      6.1699     6.0000    -0.1699     3.9396     3.6252     0.3143
 17 C      6.2384     6.0000    -0.2384     4.0160     3.6979     0.3181
 18 C      6.2189     6.0000    -0.2189     3.9924     3.6722     0.3202
 19 C      6.1966     6.0000    -0.1966     4.0104     3.6978     0.3126
 20 H      0.8936     1.0000     0.1064     0.9755     0.9241     0.0514
 21 H      0.8878     1.0000     0.1122     0.9744     0.9213     0.0531
 22 H      0.9316     1.0000     0.0684     0.9944     0.9389     0.0555
 23 H      0.8780     1.0000     0.1220     0.9736     0.9247     0.0490
 24 H      0.8921     1.0000     0.1079     0.9753     0.9250     0.0504
 25 H      0.8841     1.0000     0.1159     0.9765     0.9249     0.0516
 26 H      0.8820     1.0000     0.1180     0.9778     0.9267     0.0511
 27 H      0.8910     1.0000     0.1090     0.9768     0.9252     0.0516
 28 H      0.8871     1.0000     0.1129     0.9779     0.9280     0.0499
 29 H      0.8906     1.0000     0.1094     0.9824     0.9325     0.0499
 30 C      6.2339     6.0000    -0.2339     3.9735     3.6558     0.3177
 31 C      6.2292     6.0000    -0.2292     3.9843     3.6600     0.3243
 32 C      6.1933     6.0000    -0.1933     3.9935     3.6772     0.3164
 33 C      6.1953     6.0000    -0.1953     4.0028     3.6962     0.3066
 34 C      6.2155     6.0000    -0.2155     3.9866     3.6781     0.3086
 35 H      0.8897     1.0000     0.1103     0.9730     0.9197     0.0532
 36 H      0.8908     1.0000     0.1092     0.9832     0.9316     0.0516
 37 H      0.8775     1.0000     0.1225     0.9786     0.9281     0.0505
 38 H      0.8904     1.0000     0.1096     0.9742     0.9226     0.0516
 39 H      0.9100     1.0000     0.0900     0.9980     0.9445     0.0535
 40 H      0.9038     1.0000     0.0962     0.9914     0.9402     0.0512
 41 H      0.8877     1.0000     0.1123     0.9824     0.9330     0.0494
 42 H      0.8920     1.0000     0.1080     0.9803     0.9313     0.0490
 43 H      0.8939     1.0000     0.1061     0.9757     0.9253     0.0503
 44 H      0.8952     1.0000     0.1048     0.9795     0.9300     0.0495
 45 C      6.1563     6.0000    -0.1563     3.9769     3.6729     0.3040
 46 C      6.2338     6.0000    -0.2338     3.9758     3.6559     0.3199
 47 C      6.2299     6.0000    -0.2299     3.9614     3.6429     0.3184
 48 C      6.2264     6.0000    -0.2264     3.9427     3.6267     0.3161
 49 C      6.2262     6.0000    -0.2262     3.9982     3.6846     0.3136
 50 H      0.9130     1.0000     0.0870     0.9910     0.9398     0.0513
 51 H      0.8908     1.0000     0.1092     0.9887     0.9417     0.0470
 52 H      0.8821     1.0000     0.1179     0.9801     0.9317     0.0485
 53 H      0.8977     1.0000     0.1023     0.9761     0.9221     0.0540
 54 H      0.8956     1.0000     0.1044     0.9801     0.9293     0.0508
 55 H      0.8820     1.0000     0.1180     0.9805     0.9330     0.0475
 56 H      0.8951     1.0000     0.1049     0.9765     0.9246     0.0519
 57 H      0.8902     1.0000     0.1098     0.9765     0.9246     0.0518
 58 H      0.8875     1.0000     0.1125     0.9807     0.9328     0.0480
 59 H      0.8936     1.0000     0.1064     0.9799     0.9295     0.0504
 60 C      6.2148     6.0000    -0.2148     3.9897     3.6734     0.3163
 61 C      6.2110     6.0000    -0.2110     3.9447     3.6289     0.3158
 62 C      6.2511     6.0000    -0.2511     3.9870     3.6687     0.3183
 63 C      6.2102     6.0000    -0.2102     3.9799     3.6614     0.3185
 64 C      6.2189     6.0000    -0.2189     4.0219     3.7047     0.3172
 65 H      0.8879     1.0000     0.1121     0.9716     0.9195     0.0520
 66 H      0.8997     1.0000     0.1003     0.9867     0.9356     0.0511
 67 H      0.8779     1.0000     0.1221     0.9818     0.9333     0.0485
 68 H      0.9103     1.0000     0.0897     0.9846     0.9322     0.0524
 69 H      0.8870     1.0000     0.1130     0.9795     0.9312     0.0483
 70 H      0.8866     1.0000     0.1134     0.9740     0.9234     0.0506
 71 H      0.8872     1.0000     0.1128     0.9820     0.9338     0.0482
 72 H      0.8902     1.0000     0.1098     0.9780     0.9273     0.0507
 73 H      0.8795     1.0000     0.1205     0.9777     0.9284     0.0493
 74 H      0.8893     1.0000     0.1107     0.9764     0.9246     0.0519
 75 C      6.2083     6.0000    -0.2083     3.9771     3.6618     0.3153
 76 C      6.2680     6.0000    -0.2680     3.9951     3.6763     0.3189
 77 C      6.1935     6.0000    -0.1935     4.0184     3.7006     0.3178
 78 C      6.2014     6.0000    -0.2014     3.9869     3.6694     0.3176
 79 C      6.2249     6.0000    -0.2249     4.0032     3.6870     0.3161
 80 H      0.8803     1.0000     0.1197     0.9782     0.9300     0.0482
 81 H      0.9008     1.0000     0.0992     0.9741     0.9206     0.0535
 82 H      0.8917     1.0000     0.1083     0.9720     0.9192     0.0528
 83 H      0.8819     1.0000     0.1181     0.9747     0.9250     0.0498
 84 H      0.8879     1.0000     0.1121     0.9779     0.9265     0.0514
 85 H      0.9001     1.0000     0.0999     0.9832     0.9315     0.0518
 86 H      0.8873     1.0000     0.1127     0.9802     0.9278     0.0524
 87 H      0.8901     1.0000     0.1099     0.9817     0.9321     0.0496
 88 H      0.8954     1.0000     0.1046     0.9757     0.9246     0.0511
 89 H      0.8868     1.0000     0.1132     0.9794     0.9301     0.0492

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9085 B(  0-C ,  4-C ) :   0.9191 B(  0-C ,  5-H ) :   0.9487 
B(  0-C ,  6-H ) :   0.9435 B(  1-C ,  2-C ) :   0.9421 B(  1-C ,  7-H ) :   0.9355 
B(  1-C ,  8-H ) :   0.9394 B(  2-C ,  3-C ) :   0.8979 B(  2-C ,  9-H ) :   0.9343 
B(  2-C , 10-H ) :   0.9398 B(  3-C ,  4-C ) :   0.9236 B(  3-C , 11-H ) :   0.9415 
B(  3-C , 12-H ) :   0.9368 B(  4-C , 13-H ) :   0.9385 B(  4-C , 14-H ) :   0.9374 
B( 15-C , 16-C ) :   0.8908 B( 15-C , 19-C ) :   0.9242 B( 15-C , 20-H ) :   0.9424 
B( 15-C , 21-H ) :   0.9345 B( 16-C , 17-C ) :   0.9211 B( 16-C , 22-H ) :   0.9418 
B( 16-C , 23-H ) :   0.9297 B( 17-C , 18-C ) :   0.9207 B( 17-C , 24-H ) :   0.9423 
B( 17-C , 25-H ) :   0.9290 B( 18-C , 19-C ) :   0.9222 B( 18-C , 26-H ) :   0.9323 
B( 18-C , 27-H ) :   0.9388 B( 19-C , 28-H ) :   0.9334 B( 19-C , 29-H ) :   0.9433 
B( 30-C , 31-C ) :   0.9085 B( 30-C , 34-C ) :   0.9146 B( 30-C , 35-H ) :   0.9358 
B( 30-C , 36-H ) :   0.9344 B( 31-C , 32-C ) :   0.9111 B( 31-C , 37-H ) :   0.9356 
B( 31-C , 38-H ) :   0.9358 B( 32-C , 33-C ) :   0.9205 B( 32-C , 39-H ) :   0.9369 
B( 32-C , 40-H ) :   0.9472 B( 33-C , 34-C ) :   0.9179 B( 33-C , 41-H ) :   0.9400 
B( 33-C , 42-H ) :   0.9436 B( 34-C , 43-H ) :   0.9388 B( 34-C , 44-H ) :   0.9478 
B( 45-C , 46-C ) :   0.9181 B( 45-C , 49-C ) :   0.9168 B( 45-C , 50-H ) :   0.9435 
B( 45-C , 51-H ) :   0.9391 B( 46-C , 47-C ) :   0.8988 B( 46-C , 52-H ) :   0.9384 
B( 46-C , 53-H ) :   0.9424 B( 47-C , 48-C ) :   0.8945 B( 47-C , 54-H ) :   0.9427 
B( 47-C , 55-H ) :   0.9437 B( 48-C , 49-C ) :   0.9094 B( 48-C , 56-H ) :   0.9431 
B( 48-C , 57-H ) :   0.9388 B( 49-C , 58-H ) :   0.9426 B( 49-C , 59-H ) :   0.9396 
B( 60-C , 61-C ) :   0.8917 B( 60-C , 64-C ) :   0.9304 B( 60-C , 65-H ) :   0.9439 
B( 60-C , 66-H ) :   0.9418 B( 61-C , 62-C ) :   0.9072 B( 61-C , 67-H ) :   0.9337 
B( 61-C , 68-H ) :   0.9521 B( 62-C , 63-C ) :   0.8998 B( 62-C , 69-H ) :   0.9469 
B( 62-C , 70-H ) :   0.9463 B( 63-C , 64-C ) :   0.9196 B( 63-C , 71-H ) :   0.9465 
B( 63-C , 72-H ) :   0.9415 B( 64-C , 73-H ) :   0.9392 B( 64-C , 74-H ) :   0.9372 
B( 75-C , 76-C ) :   0.9058 B( 75-C , 79-C ) :   0.9266 B( 75-C , 80-H ) :   0.9389 
B( 75-C , 81-H ) :   0.9338 B( 76-C , 77-C ) :   0.9304 B( 76-C , 82-H ) :   0.9309 
B( 76-C , 83-H ) :   0.9420 B( 77-C , 78-C ) :   0.9347 B( 77-C , 84-H ) :   0.9280 
B( 77-C , 85-H ) :   0.9341 B( 78-C , 79-C ) :   0.9114 B( 78-C , 86-H ) :   0.9300 
B( 78-C , 87-H ) :   0.9321 B( 79-C , 88-H ) :   0.9427 B( 79-C , 89-H ) :   0.9365 



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

Total time                : 1758.981 sec
Integral trafo            :   16.880 sec (  1.0%)
FC preparation            :   41.643 sec (  2.4%)
I/O of integrals          :    0.561 sec (  0.0%)
K(i,j) Operators          :  100.319 sec (  5.7%)
T(i,j) pair energies      :    8.762 sec (  0.5%)
V-calculation             :    0.138 sec (  0.0%)
V**(-1/2)                 :    0.879 sec (  0.0%)
Gamma(ia|P)               :   92.267 sec (  5.2%)
Gamma-Trafo               :    6.743 sec (  0.4%)
D(virtual)                :    2.738 sec (  0.2%)
D(internal)               :  263.264 sec ( 15.0%)
W(virtual)                :    5.479 sec (  0.3%)
W(internal)               :  522.534 sec ( 29.7%)
L(virtual)                :   82.138 sec (  4.7%)
L(internal)               :    3.376 sec (  0.2%)
G(D)                      :   20.795 sec (  1.2%)
G(Z)                      :   21.580 sec (  1.2%)
Z-Vector Solution         :   52.111 sec (  3.0%)
3-Index Derivative        :  108.566 sec (  6.2%)
2-Index Derivative        :    1.203 sec (  0.1%)
Separable Gradient (RIJ)  :   21.575 sec (  1.2%)
Separable Gradient (COSX) :  162.742 sec (  9.3%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.280103937 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.02667166  -0.02017231   0.00985952
  1:   0.02240549  -0.00261375  -0.02776623
  2:   0.01785164   0.00612134  -0.00787661
  3:  -0.03497069   0.00084815  -0.02784525
  4:  -0.01236565   0.02771285  -0.00009611
  5:   0.00715659  -0.00278539   0.03051132
  6:  -0.02459593   0.00881649  -0.01751671
  7:   0.01370009   0.00026714   0.00327397
  8:   0.00557284  -0.00028107  -0.01666634
  9:   0.00975063  -0.00147017   0.00837487
 10:   0.02378837   0.00003707  -0.00571388
 11:   0.00726079   0.00569595   0.00972116
 12:   0.00866700  -0.00939920   0.00804997
 13:  -0.01037654   0.00054024   0.02181611
 14:  -0.00660743  -0.01303054   0.01202740
 15:  -0.01944634  -0.02592152  -0.00507612
 16:  -0.03374460  -0.00109158  -0.01862155
 17:   0.01365089  -0.00640565   0.00560981
 18:   0.00466073   0.00978301   0.00983795
 19:  -0.00172740   0.02220862   0.01417866
 20:  -0.00336917   0.00085735   0.01030292
 21:   0.02601244   0.00427615  -0.00590687
 22:   0.01467877  -0.00030605   0.00927817
 23:   0.00684502   0.00763080   0.01220262
 24:  -0.00909707   0.00608285  -0.00490877
 25:   0.00332261  -0.00589450  -0.01338948
 26:  -0.00181508  -0.01133036   0.00341569
 27:  -0.00160777   0.00006640  -0.00327716
 28:   0.00422324   0.00151203  -0.00330744
 29:  -0.00263954  -0.00165720  -0.01135614
 30:   0.00035757   0.02141105   0.02411579
 31:  -0.01552446  -0.00010838   0.00268445
 32:   0.02955243   0.00386786   0.01633613
 33:   0.01292864  -0.00520400  -0.00155433
 34:   0.00381286  -0.00856585  -0.01628681
 35:   0.01427607  -0.01652360  -0.01158309
 36:   0.00049302   0.00253508   0.00271124
 37:  -0.00162004   0.00514476   0.00432459
 38:   0.01003827  -0.01041441  -0.00682151
 39:  -0.00719317   0.00518980  -0.00974910
 40:  -0.01911671  -0.00325040   0.00756122
 41:  -0.00728656  -0.00644357  -0.01165716
 42:  -0.02877673  -0.00180974   0.01180799
 43:   0.01490075  -0.00568013  -0.00800822
 44:  -0.00887362   0.01852679  -0.00291631
 45:   0.03934103  -0.01812325   0.03651299
 46:   0.02688413  -0.07795579   0.01958012
 47:  -0.03256012   0.05929953  -0.01875394
 48:   0.00594967   0.00771899   0.02307218
 49:   0.01551133  -0.03073789  -0.00980098
 50:  -0.00158085   0.01744880  -0.01087413
 51:  -0.01431857   0.03121413  -0.02119550
 52:  -0.01654052  -0.00126009  -0.00384341
 53:  -0.01916552   0.00520810  -0.00385259
 54:  -0.01008540  -0.00805129  -0.00414779
 55:   0.01756956  -0.02591179  -0.01121388
 56:   0.00184562   0.00111068   0.00105060
 57:  -0.00298876   0.00888170  -0.00700635
 58:  -0.01338610   0.02022313   0.01518906
 59:   0.00389789   0.01089354  -0.00532011
 60:   0.00107315   0.01847828   0.00559709
 61:   0.01183532  -0.00613412   0.02355241
 62:  -0.01447945  -0.00172051   0.03161182
 63:  -0.00651217   0.04899962   0.00169513
 64:   0.04648162  -0.00129920   0.01798484
 65:  -0.00302351  -0.01764858   0.00717024
 66:  -0.01359670   0.00153379  -0.02073259
 67:  -0.01117844   0.00020292  -0.02067727
 68:   0.00177499   0.01323952  -0.00134382
 69:   0.00385472  -0.01934219  -0.02635571
 70:  -0.00001359   0.00359252   0.00385439
 71:  -0.00335449  -0.03382440  -0.01280725
 72:  -0.00382766  -0.00187659   0.00745733
 73:  -0.01079917   0.00214946  -0.00686719
 74:   0.00243533  -0.00555875  -0.00969947
 75:   0.01480307  -0.01228022  -0.04681053
 76:   0.01215707  -0.00499881  -0.02217211
 77:  -0.00377871  -0.00184317   0.00892997
 78:   0.00911418   0.00669649  -0.03880049
 79:   0.00341793  -0.00322228   0.00208771
 80:  -0.00451014   0.01492542   0.01710846
 81:  -0.00870546   0.00386748   0.01474455
 82:  -0.01657765  -0.00034376   0.00563503
 83:   0.00036640   0.00380905   0.02218218
 84:  -0.00294045   0.00280935   0.02043244
 85:   0.00533965  -0.01917830  -0.00949579
 86:   0.00801978   0.01470774   0.01931369
 87:  -0.00117836  -0.00358075   0.00572879
 88:  -0.00063650  -0.00509458  -0.00187451
 89:  -0.01479462   0.00445370   0.00301352

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.255847
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1570.7 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.280103937032
-------------------------   --------------------


                            ***************************************
                            *     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  = (41.518486, 46.991491 30.191917)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.39261       0.35763       0.37225
Nuclear contribution   :     -0.34544      -0.39364      -0.37757
                        -----------------------------------------
Total Dipole Moment    :      0.04717      -0.03600      -0.00532
                        -----------------------------------------
Magnitude (a.u.)       :      0.05958
Magnitude (Debye)      :      0.15144



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002835     0.001999     0.001506 
Rotational constants in MHz :    84.998496    59.913989    45.149231 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.007878    -0.045232     0.037973 
x,y,z [Debye]:    -0.020023    -0.114971     0.096519 

 

                         *** 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  = (41.518486, 46.991491 30.191917)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.39200       0.35716       0.37281
Nuclear contribution   :     -0.34544      -0.39364      -0.37757
                        -----------------------------------------
Total Dipole Moment    :      0.04656      -0.03648      -0.00476
                        -----------------------------------------
Magnitude (a.u.)       :      0.05934
Magnitude (Debye)      :      0.15083



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002835     0.001999     0.001506 
Rotational constants in MHz :    84.998496    59.913989    45.149231 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.008444    -0.044535     0.038295 
x,y,z [Debye]:    -0.021464    -0.113200     0.097339 

 

                           *** 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  = (41.518486, 46.991491 30.191917)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.37463       0.35773       0.37359
Nuclear contribution   :     -0.34544      -0.39364      -0.37757
                        -----------------------------------------
Total Dipole Moment    :      0.02919      -0.03591      -0.00398
                        -----------------------------------------
Magnitude (a.u.)       :      0.04645
Magnitude (Debye)      :      0.11807



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002835     0.001999     0.001506 
Rotational constants in MHz :    84.998496    59.913989    45.149231 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.016421    -0.031609     0.029813 
x,y,z [Debye]:    -0.041738    -0.080344     0.075779 

 

Timings for individual modules:

Sum of individual times         ...     1988.511 sec (=  33.142 min)
GTO integral calculation        ...        5.506 sec (=   0.092 min)   0.3 %
SCF iterations                  ...      220.487 sec (=   3.675 min)  11.1 %
MP2 module                      ...     1762.518 sec (=  29.375 min)  88.6 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 14 seconds 594 msec
