
                                 *****************
                                 * 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  15.17  17.58  19.83  #1
| 14>   C  16.01  16.33  20.04  #2
| 15>   C  15.51  15.57  21.28  #3
| 16>   C  14.19  16.19  21.73  #4
| 17>   C  14.05  17.57  20.91  #5
| 18>   H  14.68  17.54  18.88  #6
| 19>   H  15.67  18.55  19.81  #7
| 20>   H  17.08  16.52  20.09  #8
| 21>   H  15.9  15.73  19.14  #9
| 22>   H  16.33  15.44  22.04  #10
| 23>   H  15.3  14.49  20.98  #11
| 24>   H  14.03  16.14  22.8  #12
| 25>   H  13.4  15.53  21.34  #13
| 26>   H  14.13  18.38  21.63  #14
| 27>   H  13.06  17.67  20.46  #15
| 28>   C  16.83  15.86  13.99  #16
| 29>   C  17.77  16.67  14.96  #17
| 30>   C  16.95  16.95  16.33  #18
| 31>   C  15.46  16.55  16.04  #19
| 32>   C  15.43  15.67  14.76  #20
| 33>   H  17.21  14.91  13.65  #21
| 34>   H  16.64  16.49  13.1  #22
| 35>   H  17.94  17.66  14.5  #23
| 36>   H  18.75  16.28  15.11  #24
| 37>   H  17.03  17.92  16.83  #25
| 38>   H  17.27  16.18  17  #26
| 39>   H  14.87  17.44  16.02  #27
| 40>   H  15.12  15.89  16.91  #28
| 41>   H  14.59  15.99  14.09  #29
| 42>   H  15.22  14.68  15.09  #30
| 43>   C  19.67  18.54  18.63  #31
| 44>   C  19.92  18.91  17.09  #32
| 45>   C  21.35  18.45  16.76  #33
| 46>   C  21.78  17.53  17.9  #34
| 47>   C  20.93  17.85  19.17  #35
| 48>   H  18.92  17.86  18.8  #36
| 49>   H  19.5  19.44  19.19  #37
| 50>   H  19.85  19.95  16.94  #38
| 51>   H  19.25  18.32  16.4  #39
| 52>   H  21.95  19.33  16.79  #40
| 53>   H  21.48  17.98  15.8  #41
| 54>   H  22.82  17.83  18.05  #42
| 55>   H  21.71  16.44  17.72  #43
| 56>   H  21.44  18.58  19.82  #44
| 57>   H  20.72  16.96  19.75  #45
| 58>   C  13.39  12.81  12.36  #46
| 59>   C  14.42  12.08  13.2  #47
| 60>   C  15.85  12.27  12.67  #48
| 61>   C  15.66  13.08  11.31  #49
| 62>   C  14.22  13.16  10.98  #50
| 63>   H  13.08  13.68  12.93  #51
| 64>   H  12.57  12.16  12.08  #52
| 65>   H  13.97  11.01  13.26  #53
| 66>   H  14.36  12.42  14.2  #54
| 67>   H  16.26  11.28  12.46  #55
| 68>   H  16.54  12.74  13.39  #56
| 69>   H  16.11  12.53  10.48  #57
| 70>   H  16.12  14.11  11.34  #58
| 71>   H  13.96  12.35  10.25  #59
| 72>   H  13.88  14.15  10.59  #60
| 73>   C  12.15  15.69  17.32  #61
| 74>   C  12.52  14.67  16.21  #62
| 75>   C  11.24  13.76  15.94  #63
| 76>   C  10.09  14.45  16.82  #64
| 77>   C  10.72  15.26  17.91  #65
| 78>   H  12.04  16.7  16.93  #66
| 79>   H  12.9  15.92  18.06  #67
| 80>   H  13.28  14.07  16.59  #68
| 81>   H  12.79  15.16  15.27  #69
| 82>   H  11.44  12.78  16.42  #70
| 83>   H  11  13.61  14.93  #71
| 84>   H  9.26  13.8  17.18  #72
| 85>   H  9.45  15.08  16.23  #73
| 86>   H  10.98  14.58  18.76  #74
| 87>   H  10.25  16.19  18.3  #75
| 88>   C  10.54  18.66  15.96  #76
| 89>   C  9.5  19.44  15.15  #77
| 90>   C  10.32  20.18  14.12  #78
| 91>   C  11.76  19.5  14.05  #79
| 92>   C  11.9  18.64  15.3  #80
| 93>   H  10.3  17.61  16.03  #81
| 94>   H  10.61  19.11  16.99  #82
| 95>   H  8.86  19.98  15.89  #83
| 96>   H  8.81  18.68  14.61  #84
| 97>   H  10.37  21.27  14.32  #85
| 98>   H  9.78  20.11  13.12  #86
| 99>   H  12.56  20.3  13.87  #87
|100>   H  11.79  18.84  13.16  #88
|101>   H  12.6  19.04  16.05  #89
|102>   H  12.28  17.66  15.02  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     15.170000   17.580000   19.830000
  C     16.010000   16.330000   20.040000
  C     15.510000   15.570000   21.280000
  C     14.190000   16.190000   21.730000
  C     14.050000   17.570000   20.910000
  H     14.680000   17.540000   18.880000
  H     15.670000   18.550000   19.810000
  H     17.080000   16.520000   20.090000
  H     15.900000   15.730000   19.140000
  H     16.330000   15.440000   22.040000
  H     15.300000   14.490000   20.980000
  H     14.030000   16.140000   22.800000
  H     13.400000   15.530000   21.340000
  H     14.130000   18.380000   21.630000
  H     13.060000   17.670000   20.460000
  C     16.830000   15.860000   13.990000
  C     17.770000   16.670000   14.960000
  C     16.950000   16.950000   16.330000
  C     15.460000   16.550000   16.040000
  C     15.430000   15.670000   14.760000
  H     17.210000   14.910000   13.650000
  H     16.640000   16.490000   13.100000
  H     17.940000   17.660000   14.500000
  H     18.750000   16.280000   15.110000
  H     17.030000   17.920000   16.830000
  H     17.270000   16.180000   17.000000
  H     14.870000   17.440000   16.020000
  H     15.120000   15.890000   16.910000
  H     14.590000   15.990000   14.090000
  H     15.220000   14.680000   15.090000
  C     19.670000   18.540000   18.630000
  C     19.920000   18.910000   17.090000
  C     21.350000   18.450000   16.760000
  C     21.780000   17.530000   17.900000
  C     20.930000   17.850000   19.170000
  H     18.920000   17.860000   18.800000
  H     19.500000   19.440000   19.190000
  H     19.850000   19.950000   16.940000
  H     19.250000   18.320000   16.400000
  H     21.950000   19.330000   16.790000
  H     21.480000   17.980000   15.800000
  H     22.820000   17.830000   18.050000
  H     21.710000   16.440000   17.720000
  H     21.440000   18.580000   19.820000
  H     20.720000   16.960000   19.750000
  C     13.390000   12.810000   12.360000
  C     14.420000   12.080000   13.200000
  C     15.850000   12.270000   12.670000
  C     15.660000   13.080000   11.310000
  C     14.220000   13.160000   10.980000
  H     13.080000   13.680000   12.930000
  H     12.570000   12.160000   12.080000
  H     13.970000   11.010000   13.260000
  H     14.360000   12.420000   14.200000
  H     16.260000   11.280000   12.460000
  H     16.540000   12.740000   13.390000
  H     16.110000   12.530000   10.480000
  H     16.120000   14.110000   11.340000
  H     13.960000   12.350000   10.250000
  H     13.880000   14.150000   10.590000
  C     12.150000   15.690000   17.320000
  C     12.520000   14.670000   16.210000
  C     11.240000   13.760000   15.940000
  C     10.090000   14.450000   16.820000
  C     10.720000   15.260000   17.910000
  H     12.040000   16.700000   16.930000
  H     12.900000   15.920000   18.060000
  H     13.280000   14.070000   16.590000
  H     12.790000   15.160000   15.270000
  H     11.440000   12.780000   16.420000
  H     11.000000   13.610000   14.930000
  H      9.260000   13.800000   17.180000
  H      9.450000   15.080000   16.230000
  H     10.980000   14.580000   18.760000
  H     10.250000   16.190000   18.300000
  C     10.540000   18.660000   15.960000
  C      9.500000   19.440000   15.150000
  C     10.320000   20.180000   14.120000
  C     11.760000   19.500000   14.050000
  C     11.900000   18.640000   15.300000
  H     10.300000   17.610000   16.030000
  H     10.610000   19.110000   16.990000
  H      8.860000   19.980000   15.890000
  H      8.810000   18.680000   14.610000
  H     10.370000   21.270000   14.320000
  H      9.780000   20.110000   13.120000
  H     12.560000   20.300000   13.870000
  H     11.790000   18.840000   13.160000
  H     12.600000   19.040000   16.050000
  H     12.280000   17.660000   15.020000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   28.667145   33.221385   37.473269
   1 C     6.0000    0    12.011   30.254515   30.859228   37.870112
   2 C     6.0000    0    12.011   29.309652   29.423036   40.213372
   3 C     6.0000    0    12.011   26.815214   30.594666   41.063749
   4 C     6.0000    0    12.011   26.550652   33.202488   39.514173
   5 H     1.0000    0     1.008   27.741180   33.145796   35.678029
   6 H     1.0000    0     1.008   29.612009   35.054420   37.435475
   7 H     1.0000    0     1.008   32.276522   31.218276   37.964598
   8 H     1.0000    0     1.008   30.046646   29.725392   36.169358
   9 H     1.0000    0     1.008   30.859228   29.177372   41.649564
  10 H     1.0000    0     1.008   28.912810   27.382132   39.646454
  11 H     1.0000    0     1.008   26.512858   30.500180   43.085756
  12 H     1.0000    0     1.008   25.322330   29.347447   40.326756
  13 H     1.0000    0     1.008   26.701830   34.733166   40.874776
  14 H     1.0000    0     1.008   24.679823   33.391461   38.663797
  15 C     6.0000    0    12.011   31.804091   29.971056   26.437269
  16 C     6.0000    0    12.011   33.580433   31.501735   28.270303
  17 C     6.0000    0    12.011   32.030858   32.030858   30.859228
  18 C     6.0000    0    12.011   29.215166   31.274968   30.311207
  19 C     6.0000    0    12.011   29.158474   29.612009   27.892358
  20 H     1.0000    0     1.008   32.522187   28.175817   25.794762
  21 H     1.0000    0     1.008   31.445043   31.161584   24.755412
  22 H     1.0000    0     1.008   33.901687   33.372564   27.401029
  23 H     1.0000    0     1.008   35.432365   30.764741   28.553762
  24 H     1.0000    0     1.008   32.182036   33.863892   31.804091
  25 H     1.0000    0     1.008   32.635570   30.575769   32.125344
  26 H     1.0000    0     1.008   28.100228   32.956824   30.273413
  27 H     1.0000    0     1.008   28.572659   30.027748   31.955269
  28 H     1.0000    0     1.008   27.571104   30.216721   26.626241
  29 H     1.0000    0     1.008   28.761632   27.741180   28.515967
  30 C     6.0000    0    12.011   37.170913   35.035523   35.205598
  31 C     6.0000    0    12.011   37.643345   35.734721   32.295420
  32 C     6.0000    0    12.011   40.345653   34.865447   31.671810
  33 C     6.0000    0    12.011   41.158235   33.126899   33.826098
  34 C     6.0000    0    12.011   39.551968   33.731611   36.226050
  35 H     1.0000    0     1.008   35.753618   33.750509   35.526851
  36 H     1.0000    0     1.008   36.849660   36.736276   36.263845
  37 H     1.0000    0     1.008   37.511064   37.700036   32.011961
  38 H     1.0000    0     1.008   36.377228   34.619783   30.991509
  39 H     1.0000    0     1.008   41.479489   36.528406   31.728502
  40 H     1.0000    0     1.008   40.591317   33.977276   29.857673
  41 H     1.0000    0     1.008   43.123550   33.693817   34.109557
  42 H     1.0000    0     1.008   41.025954   31.067098   33.485947
  43 H     1.0000    0     1.008   40.515728   35.111112   37.454372
  44 H     1.0000    0     1.008   39.155125   32.049755   37.322091
  45 C     6.0000    0    12.011   25.303433   24.207392   23.357015
  46 C     6.0000    0    12.011   27.249851   22.827892   24.944385
  47 C     6.0000    0    12.011   29.952159   23.186940   23.942830
  48 C     6.0000    0    12.011   29.593111   24.717618   21.372803
  49 C     6.0000    0    12.011   26.871906   24.868796   20.749193
  50 H     1.0000    0     1.008   24.717618   25.851454   24.434159
  51 H     1.0000    0     1.008   23.753858   22.979070   22.827892
  52 H     1.0000    0     1.008   26.399474   20.805885   25.057769
  53 H     1.0000    0     1.008   27.136467   23.470399   26.834111
  54 H     1.0000    0     1.008   30.726947   21.316111   23.545988
  55 H     1.0000    0     1.008   31.256070   24.075111   25.303433
  56 H     1.0000    0     1.008   30.443488   23.678268   19.804330
  57 H     1.0000    0     1.008   30.462385   26.664036   21.429494
  58 H     1.0000    0     1.008   26.380577   23.338118   19.369693
  59 H     1.0000    0     1.008   26.229399   26.739625   20.012200
  60 C     6.0000    0    12.011   22.960173   29.649803   32.730057
  61 C     6.0000    0    12.011   23.659371   27.722282   30.632461
  62 C     6.0000    0    12.011   21.240522   26.002632   30.122235
  63 C     6.0000    0    12.011   19.067337   27.306543   31.785194
  64 C     6.0000    0    12.011   20.257864   28.837221   33.844995
  65 H     1.0000    0     1.008   22.752303   31.558426   31.993063
  66 H     1.0000    0     1.008   24.377467   30.084440   34.128454
  67 H     1.0000    0     1.008   25.095563   26.588447   31.350557
  68 H     1.0000    0     1.008   24.169597   28.648248   28.856118
  69 H     1.0000    0     1.008   21.618467   24.150700   31.029303
  70 H     1.0000    0     1.008   20.786987   25.719173   28.213611
  71 H     1.0000    0     1.008   17.498864   26.078221   32.465495
  72 H     1.0000    0     1.008   17.857912   28.497070   30.670255
  73 H     1.0000    0     1.008   20.749193   27.552207   35.451262
  74 H     1.0000    0     1.008   19.369693   30.594666   34.581988
  75 C     6.0000    0    12.011   19.917713   35.262290   30.160029
  76 C     6.0000    0    12.011   17.952398   36.736276   28.629351
  77 C     6.0000    0    12.011   19.501974   38.134673   26.682933
  78 C     6.0000    0    12.011   22.223179   36.849660   26.550652
  79 C     6.0000    0    12.011   22.487741   35.224495   28.912810
  80 H     1.0000    0     1.008   19.464179   33.278077   30.292310
  81 H     1.0000    0     1.008   20.049994   36.112666   32.106447
  82 H     1.0000    0     1.008   16.742974   37.756728   30.027748
  83 H     1.0000    0     1.008   16.648487   35.300084   27.608899
  84 H     1.0000    0     1.008   19.596460   40.194475   27.060878
  85 H     1.0000    0     1.008   18.481522   38.002393   24.793207
  86 H     1.0000    0     1.008   23.734960   38.361441   26.210501
  87 H     1.0000    0     1.008   22.279871   35.602440   24.868796
  88 H     1.0000    0     1.008   23.810549   35.980386   30.330104
  89 H     1.0000    0     1.008   23.205837   33.372564   28.383687

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.520591989983     0.00000000     0.00000000
 C      2   1   0     1.537920674157   109.75429289     0.00000000
 C      3   2   1     1.526204442400   108.55222090    10.05338535
 C      1   2   3     1.555924162676   107.24758169   356.41954661
 H      1   2   3     1.069672847183   110.17973511   240.71747648
 H      1   2   3     1.091466902842   118.68759008   122.25629038
 H      2   1   3     1.087887861868   113.96067405   233.93771742
 H      2   1   3     1.087244222794   106.46567459   120.46612712
 H      3   2   1     1.125566524022   111.38530430   237.76816942
 H      3   2   1     1.140394668525   108.40699563   126.70428497
 H      4   3   2     1.083051245325   113.59773102   211.58753646
 H      4   3   2     1.100817877762   105.82301294    99.92406030
 H      5   1   2     1.086692228738   113.71045139   114.40834156
 H      5   1   2     1.092062269287   111.46570307   233.83635392
 C      9   2   1     5.234911651595   141.50624133    62.02688166
 C     16   9   2     1.574992063472    60.85074358    29.57515322
 C     17  16   9     1.621018198541   107.90449615   337.40543516
 C     18  17  16     1.569777054234   106.26024204   349.22539601
 C     19  18  17     1.553608702344   108.35269296    16.74350156
 H     16   9   2     1.078192932642   110.54599941   138.56099660
 H     16   9   2     1.106842355532   140.77653194   307.10754645
 H     17  16   9     1.104807675571   107.23272315   223.65658297
 H     17  16   9     1.065363787633   116.58042373   107.41525704
 H     18  17  16     1.094212045264   120.15421084   220.40626547
 H     18  17  16     1.069672847183   104.69638197    97.24649055
 H     19  18  17     1.067988763986   108.38966507   249.48607623
 H     19  18  17     1.143721994193   106.77918721   131.81034859
 H     20  19  18     1.121115515904   110.19187859   224.05763388
 H     20  19  18     1.064471699953   105.97327766   107.89090233
 C     25  18  17     3.254842546115   118.74200557   281.53193585
 C     31  25  18     1.603433815285    68.85523228    86.53306378
 C     32  31  25     1.537985695642   106.38134042   220.51649095
 C     33  32  31     1.526728528587   106.37298377    14.34633123
 C     31  25  18     1.534698667491   140.79265672   353.21077570
 H     31  25  18     1.026547612145    51.15687178   292.68457691
 H     31  25  18     1.073545527679   108.64646758   190.74118842
 H     32  31  25     1.053090689352   110.75210065   102.12852124
 H     32  31  25     1.128317331250   111.96818442   335.08979544
 H     33  32  31     1.065504575307   105.69486884   259.07545847
 H     33  32  31     1.076754382392   115.72865936   138.96740676
 H     34  33  32     1.092748827499   101.83624256   220.36233471
 H     34  33  32     1.106977867891   117.00879822    99.60210237
 H     35  31  25     1.102497165529   106.83034953   184.69429460
 H     35  31  25     1.082866566111   113.50110301   304.29570404
 C     30  20  19     3.781362188418   109.36530298   150.96698189
 C     46  30  20     1.516377261766    60.62096629   142.03559613
 C     47  46  30     1.536847422485   112.42495026   275.36562992
 C     48  47  46     1.594302355264   104.24699224   354.58926472
 C     49  48  47     1.479493156456   109.49561745   351.72651445
 H     46  30  20     1.085311015332    50.40468829   295.67946351
 H     46  30  20     1.083189734072   148.18398918   225.99364320
 H     47  46  30     1.162325255684   102.05154233   146.15420956
 H     47  46  30     1.057922492435   109.29188804    37.57572593
 H     48  47  46     1.091924905843   107.67475073   237.81258722
 H     48  47  46     1.102451813006   114.19508065   120.29374742
 H     49  48  47     1.092657311329   110.06973686   236.80062024
 H     49  48  47     1.128450264744   113.10865114   115.68492775
 H     50  49  48     1.120981712607   109.38592942   263.20165947
 H     50  49  48     1.117049685556   114.96376444   138.85178984
 C     28  19  18     3.004829446075   115.85085743   158.93824235
 C     61  28  19     1.552224210609    73.17552991    82.70263470
 C     62  61  28     1.593549497192   107.75496400   169.75939882
 C     63  62  61     1.604057355583   103.72555071     7.02522213
 C     64  63  62     1.497030393813   109.29818773   337.78284056
 H     61  28  19     1.088255484709    89.38323035   329.25832412
 H     61  28  19     1.078424777163    52.55749486   230.21325968
 H     62  61  28     1.040192289916   106.97525995    53.12021419
 H     62  61  28     1.093892133622   112.27069452   288.51847916
 H     63  62  61     1.109414259869   106.63820724   255.61299471
 H     63  62  61     1.048904190096   115.37887260   133.96159158
 H     64  63  62     1.114001795331   117.41656109   207.10091169
 H     64  63  62     1.074523150053   112.20915005    99.40408407
 H     65  64  63     1.119151464280   108.78464170   277.56739344
 H     65  64  63     1.112609545168   121.98625072   148.10473641
 C     66  61  28     2.651886121235   150.95126806   165.18562755
 C     76  66  61     1.531698403734   162.52849150   315.01610787
 C     77  76  66     1.510264877430   103.97624274   255.26290021
 C     78  77  76     1.594020075156   108.14457210    16.83801788
 C     76  66  61     1.511820095117    68.96570215   215.91926136
 H     76  66  61     1.079351657246    51.90642751   342.41671853
 H     76  66  61     1.126188261349    85.73512359   102.13779077
 H     77  76  66     1.117497203576   106.54398727   125.53281929
 H     77  76  66     1.159870682447   108.44849927    11.22378762
 H     78  77  76     1.109324118551   112.51711797   251.66890578
 H     78  77  76     1.138639539099   108.14017927   137.50470323
 H     79  78  77     1.145600279330   109.86762109   216.04200847
 H     79  78  77     1.108422302194   108.28371689   101.04417541
 H     80  76  66     1.101135777277   105.64731777   285.71408108
 H     80  76  66     1.087749971271   116.01187893    43.15536368

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.873502422502     0.00000000     0.00000000
 C      2   1   0     2.906248889853   109.75429289     0.00000000
 C      3   2   1     2.884108420509   108.55222090    10.05338535
 C      1   2   3     2.940270552609   107.24758169   356.41954661
 H      1   2   3     2.021388734067   110.17973511   240.71747648
 H      1   2   3     2.062573530611   118.68759008   122.25629038
 H      2   1   3     2.055810123348   113.96067405   233.93771742
 H      2   1   3     2.054593821770   106.46567459   120.46612712
 H      3   2   1     2.127012475912   111.38530430   237.76816942
 H      3   2   1     2.155033608096   108.40699563   126.70428497
 H      4   3   2     2.046670242667   113.59773102   211.58753646
 H      4   3   2     2.080244312294   105.82301294    99.92406030
 H      5   1   2     2.053550704176   113.71045139   114.40834156
 H      5   1   2     2.063698610141   111.46570307   233.83635392
 C      9   2   1     9.892549356787   141.50624133    62.02688166
 C     16   9   2     2.976303663062    60.85074358    29.57515322
 C     17  16   9     3.063280453344   107.90449615   337.40543516
 C     18  17  16     2.966448723816   106.26024204   349.22539601
 C     19  18  17     2.935894966708   108.35269296    16.74350156
 H     16   9   2     2.037489362224   110.54599941   138.56099660
 H     16   9   2     2.091628925380   140.77653194   307.10754645
 H     17  16   9     2.087783937483   107.23272315   223.65658297
 H     17  16   9     2.013245791624   116.58042373   107.41525704
 H     18  17  16     2.067761097986   120.15421084   220.40626547
 H     18  17  16     2.021388734067   104.69638197    97.24649055
 H     19  18  17     2.018206278038   108.38966507   249.48607623
 H     19  18  17     2.161321342366   106.77918721   131.81034859
 H     20  19  18     2.118601289548   110.19187859   224.05763388
 H     20  19  18     2.011559990220   105.97327766   107.89090233
 C     25  18  17     6.150761021192   118.74200557   281.53193585
 C     31  25  18     3.030050784757    68.85523228    86.53306378
 C     32  31  25     2.906371762652   106.38134042   220.51649095
 C     33  32  31     2.885098799873   106.37298377    14.34633123
 C     31  25  18     2.900160179653   140.79265672   353.21077570
 H     31  25  18     1.939893850384    51.15687178   292.68457691
 H     31  25  18     2.028707039610   108.64646758   190.74118842
 H     32  31  25     1.990052997058   110.75210065   102.12852124
 H     32  31  25     2.132210748220   111.96818442   335.08979544
 H     33  32  31     2.013511841770   105.69486884   259.07545847
 H     33  32  31     2.034770896220   115.72865936   138.96740676
 H     34  33  32     2.064996017136   101.83624256   220.36233471
 H     34  33  32     2.091885006626   117.00879822    99.60210237
 H     35  31  25     2.083417706275   106.83034953   184.69429460
 H     35  31  25     2.046321249529   113.50110301   304.29570404
 C     30  20  19     7.145738949276   109.36530298   150.96698189
 C     46  30  20     2.865537740443    60.62096629   142.03559613
 C     47  46  30     2.904220738120   112.42495026   275.36562992
 C     48  47  46     3.012794826114   104.24699224   354.58926472
 C     49  48  47     2.795836882712   109.49561745   351.72651445
 H     46  30  20     2.050940589105    50.40468829   295.67946351
 H     46  30  20     2.046931948472   148.18398918   225.99364320
 H     47  46  30     2.196476411782   102.05154233   146.15420956
 H     47  46  30     1.999183781618   109.29188804    37.57572593
 H     48  47  46     2.063439030851   107.67475073   237.81258722
 H     48  47  46     2.083332002426   114.19508065   120.29374742
 H     49  48  47     2.064823076638   110.06973686   236.80062024
 H     49  48  47     2.132461956116   113.10865114   115.68492775
 H     50  49  48     2.118348437962   109.38592942   263.20165947
 H     50  49  48     2.110917983683   114.96376444   138.85178984
 C     28  19  18     5.678304732224   115.85085743   158.93824235
 C     61  28  19     2.933278656493    73.17552991    82.70263470
 C     62  61  28     3.011372130540   107.75496400   169.75939882
 C     63  62  61     3.031229105154   103.72555071     7.02522213
 C     64  63  62     2.828977458463   109.29818773   337.78284056
 H     61  28  19     2.056504829838    89.38323035   329.25832412
 H     61  28  19     2.037927484874    52.55749486   230.21325968
 H     62  61  28     1.965678554557   106.97525995    53.12021419
 H     62  61  28     2.067156552596   112.27069452   288.51847916
 H     63  62  61     2.096489120219   106.63820724   255.61299471
 H     63  62  61     1.982141660003   115.37887260   133.96159158
 H     64  63  62     2.105158305872   117.41656109   207.10091169
 H     64  63  62     2.030554478159   112.20915005    99.40408407
 H     65  64  63     2.114889769866   108.78464170   277.56739344
 H     65  64  63     2.102527334355   121.98625072   148.10473641
 C     66  61  28     5.011338507481   150.95126806   165.18562755
 C     76  66  61     2.894490502821   162.52849150   315.01610787
 C     77  76  66     2.853987008024   103.97624274   255.26290021
 C     78  77  76     3.012261394017   108.14457210    16.83801788
 C     76  66  61     2.856925943530    68.96570215   215.91926136
 H     76  66  61     2.039679034389    51.90642751   342.41671853
 H     76  66  61     2.128187389186    85.73512359   102.13779077
 H     77  76  66     2.111763670181   106.54398727   125.53281929
 H     77  76  66     2.191837940589   108.44849927    11.22378762
 H     78  77  76     2.096318777816   112.51711797   251.66890578
 H     78  77  76     2.151716894152   108.14017927   137.50470323
 H     79  78  77     2.164870786877   109.86762109   216.04200847
 H     79  78  77     2.094614591876   108.28371689   101.04417541
 H     80  76  66     2.080845055317   105.64731777   285.71408108
 H     80  76  66     2.055549547883   116.01187893    43.15536368

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     85253
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    154420
          la=0 lb=0:  29828 shell pairs
          la=1 lb=0:  26855 shell pairs
          la=1 lb=1:   6147 shell pairs
          la=2 lb=0:   9872 shell pairs
          la=2 lb=1:   4424 shell pairs
          la=2 lb=2:    822 shell pairs
          la=3 lb=0:   4500 shell pairs
          la=3 lb=1:   1975 shell pairs
          la=3 lb=2:    682 shell pairs
          la=3 lb=3:    148 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2999.634995826927 Eh

SHARK setup successfully completed in   3.1 seconds

Maximum memory used throughout the entire GTOINT-calculation: 121.2 MB


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

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


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   2999.6349958269 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                        ... 6.619e-05
Time for diagonalization                   ...    0.251 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.270 sec
Total time needed                          ...    0.532 sec

Time for model grid setup =    0.963 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.4 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.1 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                  ...    46690
Total number of batches                      ...      784
Average number of points per batch           ...       59
Average number of grid points per atom       ...      519
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                  ...    95026
Total number of batches                      ...     1527
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1056
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                  ...   204712
Total number of batches                      ...     3240
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2275
UseSFitting                                  ... on

Time for X-Grid setup             =    4.639 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4821744134   0.000000000000 0.03859409  0.00041488  0.2208787 0.7000
  1  -1170.0937341814  -0.611559767951 0.03079702  0.00033402  0.1627042 0.7000
                               ***Turning on DIIS***
  2  -1170.4565841445  -0.362849963144 0.02263454  0.00022520  0.1208142 0.7000
  3  -1174.7753896063  -4.318805461827 0.05702466  0.00049787  0.0891707 0.0000
  4  -1171.0042919231   3.771097683186 0.00467553  0.00008889  0.0070143 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  -1171.22626860  -0.2219766771  0.000890  0.000890  0.002360  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.20251866   0.0237499368  0.000443  0.000585  0.005176  0.000040
  7  -1171.20264781  -0.0001291431  0.000121  0.000272  0.001011  0.000015
  8  -1171.20266765  -0.0000198419  0.000042  0.000041  0.000588  0.000004
  9  -1171.20266891  -0.0000012570  0.000010  0.000013  0.000044  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.288164306 Eh
New exchange energy                            =   -177.288228489 Eh
Exchange energy change after final integration =     -0.000064184 Eh
Total energy after final integration           =  -1171.202733080 Eh
Final COS-X integration done in                =    52.167 sec

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

Total Energy       :        -1171.20273308 Eh          -31870.04661 eV

Components:
Nuclear Repulsion  :         2999.63499583 Eh           81624.21793 eV
Electronic Energy  :        -4170.83772891 Eh         -113494.26454 eV
One Electron Energy:        -7552.22705544 Eh         -205506.54593 eV
Two Electron Energy:         3381.38932654 Eh           92012.28139 eV
Max COSX asymmetry :            0.00000601 Eh               0.00016 eV

Virial components:
Potential Energy   :        -2340.78219356 Eh          -63695.92172 eV
Kinetic Energy     :         1169.57946049 Eh           31825.87512 eV
Virial Ratio       :            2.00138791


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

  Last Energy change         ...    9.5297e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.9976e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0525e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.3421e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.7281e-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     -11.224107      -305.4235 
   1   2.0000     -11.221829      -305.3615 
   2   2.0000     -11.221612      -305.3556 
   3   2.0000     -11.220558      -305.3269 
   4   2.0000     -11.219830      -305.3071 
   5   2.0000     -11.219567      -305.2999 
   6   2.0000     -11.219186      -305.2896 
   7   2.0000     -11.219008      -305.2847 
   8   2.0000     -11.217929      -305.2554 
   9   2.0000     -11.217850      -305.2532 
  10   2.0000     -11.217288      -305.2379 
  11   2.0000     -11.215709      -305.1950 
  12   2.0000     -11.214909      -305.1732 
  13   2.0000     -11.214371      -305.1586 
  14   2.0000     -11.213634      -305.1385 
  15   2.0000     -11.213556      -305.1364 
  16   2.0000     -11.213063      -305.1230 
  17   2.0000     -11.211514      -305.0808 
  18   2.0000     -11.210861      -305.0630 
  19   2.0000     -11.208995      -305.0123 
  20   2.0000     -11.208905      -305.0098 
  21   2.0000     -11.208542      -304.9999 
  22   2.0000     -11.208170      -304.9898 
  23   2.0000     -11.207982      -304.9847 
  24   2.0000     -11.207419      -304.9694 
  25   2.0000     -11.207112      -304.9610 
  26   2.0000     -11.206954      -304.9567 
  27   2.0000     -11.206855      -304.9540 
  28   2.0000     -11.200957      -304.7935 
  29   2.0000     -11.199753      -304.7608 
  30   2.0000      -1.110912       -30.2295 
  31   2.0000      -1.101771       -29.9807 
  32   2.0000      -1.100945       -29.9582 
  33   2.0000      -1.100449       -29.9447 
  34   2.0000      -1.094191       -29.7745 
  35   2.0000      -1.085156       -29.5286 
  36   2.0000      -0.970191       -26.4003 
  37   2.0000      -0.968983       -26.3674 
  38   2.0000      -0.967447       -26.3256 
  39   2.0000      -0.963916       -26.2295 
  40   2.0000      -0.963029       -26.2053 
  41   2.0000      -0.955247       -25.9936 
  42   2.0000      -0.951484       -25.8912 
  43   2.0000      -0.950649       -25.8685 
  44   2.0000      -0.949140       -25.8274 
  45   2.0000      -0.945091       -25.7172 
  46   2.0000      -0.944336       -25.6967 
  47   2.0000      -0.943233       -25.6667 
  48   2.0000      -0.786190       -21.3933 
  49   2.0000      -0.779127       -21.2011 
  50   2.0000      -0.777839       -21.1661 
  51   2.0000      -0.774474       -21.0745 
  52   2.0000      -0.773887       -21.0585 
  53   2.0000      -0.767459       -20.8836 
  54   2.0000      -0.766244       -20.8505 
  55   2.0000      -0.764781       -20.8107 
  56   2.0000      -0.763785       -20.7836 
  57   2.0000      -0.761263       -20.7150 
  58   2.0000      -0.759665       -20.6715 
  59   2.0000      -0.755323       -20.5534 
  60   2.0000      -0.660204       -17.9651 
  61   2.0000      -0.656929       -17.8759 
  62   2.0000      -0.654052       -17.7977 
  63   2.0000      -0.648219       -17.6389 
  64   2.0000      -0.645837       -17.5741 
  65   2.0000      -0.643519       -17.5110 
  66   2.0000      -0.639485       -17.4013 
  67   2.0000      -0.635328       -17.2882 
  68   2.0000      -0.632704       -17.2168 
  69   2.0000      -0.630247       -17.1499 
  70   2.0000      -0.628318       -17.0974 
  71   2.0000      -0.621837       -16.9210 
  72   2.0000      -0.584511       -15.9054 
  73   2.0000      -0.579435       -15.7672 
  74   2.0000      -0.575011       -15.6468 
  75   2.0000      -0.573353       -15.6017 
  76   2.0000      -0.570069       -15.5124 
  77   2.0000      -0.569624       -15.5002 
  78   2.0000      -0.567097       -15.4315 
  79   2.0000      -0.562215       -15.2987 
  80   2.0000      -0.560788       -15.2598 
  81   2.0000      -0.559878       -15.2350 
  82   2.0000      -0.559076       -15.2132 
  83   2.0000      -0.552782       -15.0420 
  84   2.0000      -0.495087       -13.4720 
  85   2.0000      -0.489562       -13.3217 
  86   2.0000      -0.487561       -13.2672 
  87   2.0000      -0.486342       -13.2340 
  88   2.0000      -0.485094       -13.2001 
  89   2.0000      -0.482847       -13.1389 
  90   2.0000      -0.480979       -13.0881 
  91   2.0000      -0.479260       -13.0413 
  92   2.0000      -0.478571       -13.0226 
  93   2.0000      -0.476608       -12.9692 
  94   2.0000      -0.475988       -12.9523 
  95   2.0000      -0.472543       -12.8585 
  96   2.0000      -0.470220       -12.7953 
  97   2.0000      -0.468804       -12.7568 
  98   2.0000      -0.467186       -12.7128 
  99   2.0000      -0.465577       -12.6690 
 100   2.0000      -0.465009       -12.6535 
 101   2.0000      -0.459653       -12.5078 
 102   2.0000      -0.457209       -12.4413 
 103   2.0000      -0.455419       -12.3926 
 104   2.0000      -0.452938       -12.3251 
 105   2.0000      -0.451025       -12.2730 
 106   2.0000      -0.449347       -12.2274 
 107   2.0000      -0.446376       -12.1465 
 108   2.0000      -0.444698       -12.1008 
 109   2.0000      -0.443531       -12.0691 
 110   2.0000      -0.442439       -12.0394 
 111   2.0000      -0.440772       -11.9940 
 112   2.0000      -0.440313       -11.9815 
 113   2.0000      -0.437359       -11.9011 
 114   2.0000      -0.432244       -11.7620 
 115   2.0000      -0.432205       -11.7609 
 116   2.0000      -0.430952       -11.7268 
 117   2.0000      -0.426400       -11.6029 
 118   2.0000      -0.424877       -11.5615 
 119   2.0000      -0.424227       -11.5438 
 120   0.0000       0.107006         2.9118 
 121   0.0000       0.121264         3.2998 
 122   0.0000       0.122420         3.3312 
 123   0.0000       0.129826         3.5328 
 124   0.0000       0.135390         3.6841 
 125   0.0000       0.140672         3.8279 
 126   0.0000       0.147498         4.0136 
 127   0.0000       0.152763         4.1569 
 128   0.0000       0.154395         4.2013 
 129   0.0000       0.160156         4.3581 
 130   0.0000       0.161363         4.3909 
 131   0.0000       0.166122         4.5204 
 132   0.0000       0.170672         4.6442 
 133   0.0000       0.173161         4.7120 
 134   0.0000       0.177349         4.8259 
 135   0.0000       0.179435         4.8827 
 136   0.0000       0.181702         4.9444 
 137   0.0000       0.183156         4.9839 
 138   0.0000       0.185356         5.0438 
 139   0.0000       0.188011         5.1161 
 140   0.0000       0.188838         5.1386 
 141   0.0000       0.194899         5.3035 
 142   0.0000       0.196840         5.3563 
 143   0.0000       0.197629         5.3778 
 144   0.0000       0.201474         5.4824 
 145   0.0000       0.203084         5.5262 
 146   0.0000       0.205716         5.5978 
 147   0.0000       0.207061         5.6344 
 148   0.0000       0.209196         5.6925 
 149   0.0000       0.212687         5.7875 
 150   0.0000       0.216341         5.8869 
 151   0.0000       0.219759         5.9799 
 152   0.0000       0.222536         6.0555 
 153   0.0000       0.224334         6.1044 
 154   0.0000       0.231661         6.3038 
 155   0.0000       0.233089         6.3427 
 156   0.0000       0.237352         6.4587 
 157   0.0000       0.240636         6.5481 
 158   0.0000       0.243987         6.6392 
 159   0.0000       0.249593         6.7918 
 160   0.0000       0.251741         6.8502 
 161   0.0000       0.255810         6.9609 
 162   0.0000       0.257281         7.0010 
 163   0.0000       0.260422         7.0864 
 164   0.0000       0.263146         7.1606 
 165   0.0000       0.264521         7.1980 
 166   0.0000       0.268799         7.3144 
 167   0.0000       0.269444         7.3319 
 168   0.0000       0.271417         7.3856 
 169   0.0000       0.273445         7.4408 
 170   0.0000       0.275301         7.4913 
 171   0.0000       0.278204         7.5703 
 172   0.0000       0.279098         7.5947 
 173   0.0000       0.281249         7.6532 
 174   0.0000       0.283620         7.7177 
 175   0.0000       0.285981         7.7819 
 176   0.0000       0.289209         7.8698 
 177   0.0000       0.290412         7.9025 
 178   0.0000       0.294047         8.0014 
 179   0.0000       0.295693         8.0462 
 180   0.0000       0.298183         8.1140 
 181   0.0000       0.299930         8.1615 
 182   0.0000       0.300476         8.1764 
 183   0.0000       0.307247         8.3606 
 184   0.0000       0.309019         8.4088 
 185   0.0000       0.311315         8.4713 
 186   0.0000       0.313382         8.5276 
 187   0.0000       0.316331         8.6078 
 188   0.0000       0.319285         8.6882 
 189   0.0000       0.321789         8.7563 
 190   0.0000       0.324244         8.8231 
 191   0.0000       0.326441         8.8829 
 192   0.0000       0.331152         9.0111 
 193   0.0000       0.332806         9.0561 
 194   0.0000       0.335376         9.1260 
 195   0.0000       0.341245         9.2857 
 196   0.0000       0.341583         9.2950 
 197   0.0000       0.344982         9.3874 
 198   0.0000       0.345146         9.3919 
 199   0.0000       0.348755         9.4901 
 200   0.0000       0.352099         9.5811 
 201   0.0000       0.352742         9.5986 
 202   0.0000       0.359811         9.7910 
 203   0.0000       0.363412         9.8889 
 204   0.0000       0.364940         9.9305 
 205   0.0000       0.371269        10.1027 
 206   0.0000       0.372436        10.1345 
 207   0.0000       0.373852        10.1730 
 208   0.0000       0.379148        10.3171 
 209   0.0000       0.382445        10.4069 
 210   0.0000       0.385015        10.4768 
 211   0.0000       0.387453        10.5431 
 212   0.0000       0.388251        10.5648 
 213   0.0000       0.393099        10.6968 
 214   0.0000       0.396418        10.7871 
 215   0.0000       0.397961        10.8291 
 216   0.0000       0.400822        10.9069 
 217   0.0000       0.403473        10.9791 
 218   0.0000       0.407182        11.0800 
 219   0.0000       0.412766        11.2319 
 220   0.0000       0.420924        11.4539 
 221   0.0000       0.423169        11.5150 
 222   0.0000       0.424001        11.5377 
 223   0.0000       0.427449        11.6315 
 224   0.0000       0.427942        11.6449 
 225   0.0000       0.437054        11.8929 
 226   0.0000       0.439899        11.9702 
 227   0.0000       0.442958        12.0535 
 228   0.0000       0.445984        12.1358 
 229   0.0000       0.448478        12.2037 
 230   0.0000       0.454632        12.3712 
 231   0.0000       0.457182        12.4406 
 232   0.0000       0.460046        12.5185 
 233   0.0000       0.464142        12.6299 
 234   0.0000       0.466550        12.6955 
 235   0.0000       0.472843        12.8667 
 236   0.0000       0.475531        12.9399 
 237   0.0000       0.480448        13.0737 
 238   0.0000       0.487785        13.2733 
 239   0.0000       0.491563        13.3761 
 240   0.0000       0.492978        13.4146 
 241   0.0000       0.498027        13.5520 
 242   0.0000       0.504030        13.7154 
 243   0.0000       0.510401        13.8887 
 244   0.0000       0.514737        14.0067 
 245   0.0000       0.517846        14.0913 
 246   0.0000       0.519740        14.1428 
 247   0.0000       0.521788        14.1986 
 248   0.0000       0.523854        14.2548 
 249   0.0000       0.526786        14.3346 
 250   0.0000       0.528811        14.3897 
 251   0.0000       0.532404        14.4874 
 252   0.0000       0.534105        14.5337 
 253   0.0000       0.536103        14.5881 
 254   0.0000       0.539825        14.6894 
 255   0.0000       0.540538        14.7088 
 256   0.0000       0.543032        14.7767 
 257   0.0000       0.547212        14.8904 
 258   0.0000       0.548734        14.9318 
 259   0.0000       0.549794        14.9607 
 260   0.0000       0.555268        15.1096 
 261   0.0000       0.555904        15.1269 
 262   0.0000       0.558167        15.1885 
 263   0.0000       0.560744        15.2586 
 264   0.0000       0.562092        15.2953 
 265   0.0000       0.563516        15.3340 
 266   0.0000       0.570261        15.5176 
 267   0.0000       0.571042        15.5388 
 268   0.0000       0.572521        15.5791 
 269   0.0000       0.575400        15.6574 
 270   0.0000       0.577652        15.7187 
 271   0.0000       0.579197        15.7608 
 272   0.0000       0.582267        15.8443 
 273   0.0000       0.583423        15.8757 
 274   0.0000       0.585077        15.9208 
 275   0.0000       0.586955        15.9718 
 276   0.0000       0.588582        16.0161 
 277   0.0000       0.590094        16.0573 
 278   0.0000       0.592052        16.1106 
 279   0.0000       0.593093        16.1389 
 280   0.0000       0.596243        16.2246 
 281   0.0000       0.598094        16.2750 
 282   0.0000       0.598200        16.2779 
 283   0.0000       0.601606        16.3705 
 284   0.0000       0.602221        16.3873 
 285   0.0000       0.606104        16.4929 
 286   0.0000       0.606579        16.5059 
 287   0.0000       0.608040        16.5456 
 288   0.0000       0.609344        16.5811 
 289   0.0000       0.610666        16.6171 
 290   0.0000       0.612610        16.6700 
 291   0.0000       0.614156        16.7120 
 292   0.0000       0.617982        16.8162 
 293   0.0000       0.618729        16.8365 
 294   0.0000       0.621805        16.9202 
 295   0.0000       0.623896        16.9771 
 296   0.0000       0.624648        16.9975 
 297   0.0000       0.626585        17.0502 
 298   0.0000       0.633700        17.2439 
 299   0.0000       0.635733        17.2992 
 300   0.0000       0.637677        17.3521 
 301   0.0000       0.639206        17.3937 
 302   0.0000       0.643422        17.5084 
 303   0.0000       0.645684        17.5700 
 304   0.0000       0.646668        17.5967 
 305   0.0000       0.649731        17.6801 
 306   0.0000       0.651710        17.7339 
 307   0.0000       0.655043        17.8246 
 308   0.0000       0.655772        17.8445 
 309   0.0000       0.661054        17.9882 
 310   0.0000       0.662787        18.0354 
 311   0.0000       0.664309        18.0768 
 312   0.0000       0.667558        18.1652 
 313   0.0000       0.668216        18.1831 
 314   0.0000       0.672753        18.3065 
 315   0.0000       0.673752        18.3337 
 316   0.0000       0.677137        18.4258 
 317   0.0000       0.680890        18.5279 
 318   0.0000       0.681838        18.5538 
 319   0.0000       0.683704        18.6045 
 320   0.0000       0.685841        18.6627 
 321   0.0000       0.690456        18.7883 
 322   0.0000       0.695298        18.9200 
 323   0.0000       0.698924        19.0187 
 324   0.0000       0.700204        19.0535 
 325   0.0000       0.702200        19.1078 
 326   0.0000       0.704997        19.1839 
 327   0.0000       0.706270        19.2186 
 328   0.0000       0.708694        19.2846 
 329   0.0000       0.710844        19.3431 
 330   0.0000       0.714952        19.4548 
 331   0.0000       0.716562        19.4987 
 332   0.0000       0.721691        19.6382 
 333   0.0000       0.722165        19.6511 
 334   0.0000       0.722961        19.6728 
 335   0.0000       0.725353        19.7379 
 336   0.0000       0.730201        19.8698 
 337   0.0000       0.732373        19.9289 
 338   0.0000       0.735036        20.0013 
 339   0.0000       0.736381        20.0380 
 340   0.0000       0.741304        20.1719 
 341   0.0000       0.745888        20.2966 
 342   0.0000       0.747035        20.3278 
 343   0.0000       0.753453        20.5025 
 344   0.0000       0.754577        20.5331 
 345   0.0000       0.761826        20.7303 
 346   0.0000       0.765341        20.8260 
 347   0.0000       0.767546        20.8860 
 348   0.0000       0.776453        21.1284 
 349   0.0000       0.781029        21.2529 
 350   0.0000       0.783057        21.3081 
 351   0.0000       0.784233        21.3401 
 352   0.0000       0.787472        21.4282 
 353   0.0000       0.797661        21.7055 
 354   0.0000       0.799958        21.7680 
 355   0.0000       0.805908        21.9299 
 356   0.0000       0.812310        22.1041 
 357   0.0000       0.818930        22.2842 
 358   0.0000       0.823530        22.4094 
 359   0.0000       0.828498        22.5446 
 360   0.0000       0.830707        22.6047 
 361   0.0000       0.833035        22.6680 
 362   0.0000       0.837689        22.7947 
 363   0.0000       0.841577        22.9005 
 364   0.0000       0.843327        22.9481 
 365   0.0000       0.845828        23.0161 
 366   0.0000       0.852447        23.1963 
 367   0.0000       0.857887        23.3443 
 368   0.0000       0.860427        23.4134 
 369   0.0000       0.861030        23.4298 
 370   0.0000       0.862612        23.4729 
 371   0.0000       0.867898        23.6167 
 372   0.0000       0.873210        23.7613 
 373   0.0000       0.877506        23.8782 
 374   0.0000       0.882361        24.0103 
 375   0.0000       0.890654        24.2359 
 376   0.0000       0.894038        24.3280 
 377   0.0000       0.896225        24.3875 
 378   0.0000       0.903615        24.5886 
 379   0.0000       0.907343        24.6901 
 380   0.0000       0.912720        24.8364 
 381   0.0000       0.915441        24.9104 
 382   0.0000       0.916820        24.9479 
 383   0.0000       0.927538        25.2396 
 384   0.0000       0.929982        25.3061 
 385   0.0000       0.937976        25.5236 
 386   0.0000       0.944969        25.7139 
 387   0.0000       0.949672        25.8419 
 388   0.0000       0.953839        25.9553 
 389   0.0000       0.963384        26.2150 
 390   0.0000       0.963574        26.2202 
 391   0.0000       0.967902        26.3380 
 392   0.0000       0.972156        26.4537 
 393   0.0000       0.987921        26.8827 
 394   0.0000       0.998091        27.1594 
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 857   0.0000       3.140915        85.4686 
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 1056   0.0000       4.003691       108.9460 
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 1063   0.0000       4.035257       109.8049 
 1064   0.0000       4.040537       109.9486 
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 1066   0.0000       4.051925       110.2585 
 1067   0.0000       4.054212       110.3207 
 1068   0.0000       4.055305       110.3505 
 1069   0.0000       4.059023       110.4516 
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 1079   0.0000       4.160744       113.2196 
 1080   0.0000       4.163088       113.2834 
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 1083   0.0000       4.177268       113.6692 
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 1088   0.0000       4.188133       113.9649 
 1089   0.0000       4.198991       114.2604 
 1090   0.0000       4.204678       114.4151 
 1091   0.0000       4.205995       114.4509 
 1092   0.0000       4.214143       114.6727 
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 1096   0.0000       4.227796       115.0442 
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 1098   0.0000       4.232120       115.1618 
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 1104   0.0000       4.253435       115.7419 
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 1124   0.0000       4.352682       118.4425 
 1125   0.0000       4.357854       118.5832 
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 1127   0.0000       4.366969       118.8313 
 1128   0.0000       4.371397       118.9518 
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 1130   0.0000       4.388484       119.4167 
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 1133   0.0000       4.410206       120.0078 
 1134   0.0000       4.428425       120.5036 
 1135   0.0000       4.434069       120.6571 
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 1137   0.0000       4.448081       121.0384 
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 1139   0.0000       4.453955       121.1983 
 1140   0.0000       4.462502       121.4308 
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 1157   0.0000       4.562676       124.1567 
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 1167   0.0000       4.629500       125.9751 
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 1169   0.0000       4.637849       126.2023 
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 1185   0.0000       4.750378       129.2643 
 1186   0.0000       4.751546       129.2961 
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 1195   0.0000       4.813776       130.9895 
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 1197   0.0000       4.826368       131.3322 
 1198   0.0000       4.827506       131.3631 
 1199   0.0000       4.846117       131.8695 
 1200   0.0000       4.857776       132.1868 
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 1205   0.0000       4.908014       133.5539 
 1206   0.0000       4.926587       134.0592 
 1207   0.0000       4.937618       134.3594 
 1208   0.0000       4.960364       134.9784 
 1209   0.0000       4.965281       135.1122 
 1210   0.0000       5.002775       136.1324 
 1211   0.0000       5.032801       136.9495 
 1212   0.0000       5.038353       137.1005 
 1213   0.0000       5.044750       137.2746 
 1214   0.0000       5.047166       137.3404 
 1215   0.0000       5.064114       137.8015 
 1216   0.0000       5.081203       138.2666 
 1217   0.0000       5.098654       138.7414 
 1218   0.0000       5.108491       139.0091 
 1219   0.0000       5.119548       139.3100 
 1220   0.0000       5.125281       139.4660 
 1221   0.0000       5.130948       139.6202 
 1222   0.0000       5.137979       139.8115 
 1223   0.0000       5.148350       140.0937 
 1224   0.0000       5.150830       140.1612 
 1225   0.0000       5.192443       141.2936 
 1226   0.0000       5.200526       141.5135 
 1227   0.0000       5.207861       141.7131 
 1228   0.0000       5.211157       141.8028 
 1229   0.0000       5.217314       141.9703 
 1230   0.0000       5.223693       142.1439 
 1231   0.0000       5.230028       142.3163 
 1232   0.0000       5.233597       142.4134 
 1233   0.0000       5.242356       142.6518 
 1234   0.0000       5.247835       142.8008 
 1235   0.0000       5.252755       142.9347 
 1236   0.0000       5.260004       143.1320 
 1237   0.0000       5.271174       143.4359 
 1238   0.0000       5.286444       143.8515 
 1239   0.0000       5.291364       143.9853 
 1240   0.0000       5.297994       144.1657 
 1241   0.0000       5.310878       144.5163 
 1242   0.0000       5.313808       144.5961 
 1243   0.0000       5.319147       144.7414 
 1244   0.0000       5.330048       145.0380 
 1245   0.0000       5.340328       145.3177 
 1246   0.0000       5.352624       145.6523 
 1247   0.0000       5.355938       145.7425 
 1248   0.0000       5.364312       145.9704 
 1249   0.0000       5.377138       146.3194 
 1250   0.0000       5.377577       146.3313 
 1251   0.0000       5.402943       147.0216 
 1252   0.0000       5.410339       147.2228 
 1253   0.0000       5.416174       147.3816 
 1254   0.0000       5.420093       147.4882 
 1255   0.0000       5.430585       147.7737 
 1256   0.0000       5.436654       147.9389 
 1257   0.0000       5.450433       148.3138 
 1258   0.0000       5.464751       148.7034 
 1259   0.0000       5.492010       149.4452 
 1260   0.0000      23.271935       633.2615 
 1261   0.0000      23.277957       633.4254 
 1262   0.0000      23.303481       634.1199 
 1263   0.0000      23.333999       634.9504 
 1264   0.0000      23.381918       636.2543 
 1265   0.0000      23.414411       637.1385 
 1266   0.0000      23.504087       639.5787 
 1267   0.0000      23.543485       640.6508 
 1268   0.0000      23.546135       640.7229 
 1269   0.0000      23.553598       640.9260 
 1270   0.0000      23.567141       641.2945 
 1271   0.0000      23.580234       641.6508 
 1272   0.0000      23.581454       641.6840 
 1273   0.0000      23.589499       641.9029 
 1274   0.0000      23.596387       642.0903 
 1275   0.0000      23.602464       642.2557 
 1276   0.0000      23.610390       642.4714 
 1277   0.0000      23.622490       642.8006 
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 1279   0.0000      23.644367       643.3959 
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 1282   0.0000      23.666778       644.0058 
 1283   0.0000      23.688087       644.5856 
 1284   0.0000      23.704766       645.0395 
 1285   0.0000      23.712687       645.2550 
 1286   0.0000      23.714734       645.3107 
 1287   0.0000      23.726621       645.6342 
 1288   0.0000      23.736992       645.9164 
 1289   0.0000      23.805102       647.7698 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.164850
   1 C :   -0.158573
   2 C :   -0.169660
   3 C :   -0.184321
   4 C :   -0.160673
   5 H :    0.073162
   6 H :    0.096879
   7 H :    0.079172
   8 H :    0.068142
   9 H :    0.092835
  10 H :    0.075747
  11 H :    0.102728
  12 H :    0.077820
  13 H :    0.087764
  14 H :    0.085778
  15 C :   -0.147750
  16 C :   -0.177063
  17 C :   -0.204743
  18 C :   -0.138875
  19 C :   -0.189067
  20 H :    0.094272
  21 H :    0.084888
  22 H :    0.084461
  23 H :    0.102689
  24 H :    0.122167
  25 H :    0.069791
  26 H :    0.080514
  27 H :    0.057795
  28 H :    0.083561
  29 H :    0.080818
  30 C :   -0.136230
  31 C :   -0.111155
  32 C :   -0.156319
  33 C :   -0.161765
  34 C :   -0.185937
  35 H :    0.068354
  36 H :    0.079098
  37 H :    0.082433
  38 H :    0.033983
  39 H :    0.074556
  40 H :    0.088185
  41 H :    0.069205
  42 H :    0.086299
  43 H :    0.076845
  44 H :    0.085385
  45 C :   -0.158660
  46 C :   -0.174934
  47 C :   -0.177632
  48 C :   -0.149386
  49 C :   -0.181346
  50 H :    0.071638
  51 H :    0.086349
  52 H :    0.083411
  53 H :    0.076309
  54 H :    0.090336
  55 H :    0.093160
  56 H :    0.080526
  57 H :    0.090094
  58 H :    0.080928
  59 H :    0.090676
  60 C :   -0.164280
  61 C :   -0.160429
  62 C :   -0.163773
  63 C :   -0.188923
  64 C :   -0.125943
  65 H :    0.012121
  66 H :    0.078744
  67 H :    0.079619
  68 H :    0.082811
  69 H :    0.077511
  70 H :    0.108287
  71 H :    0.095971
  72 H :    0.082497
  73 H :    0.072862
  74 H :    0.107248
  75 C :   -0.124639
  76 C :   -0.182467
  77 C :   -0.162396
  78 C :   -0.159296
  79 C :   -0.188014
  80 H :    0.062846
  81 H :    0.078596
  82 H :    0.097395
  83 H :    0.076684
  84 H :    0.088682
  85 H :    0.082610
  86 H :    0.094362
  87 H :    0.084628
  88 H :    0.078738
  89 H :    0.078139
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.243838
   1 C :   -0.247920
   2 C :   -0.251690
   3 C :   -0.235166
   4 C :   -0.220099
   5 H :    0.117622
   6 H :    0.120359
   7 H :    0.119531
   8 H :    0.121776
   9 H :    0.121183
  10 H :    0.127701
  11 H :    0.114703
  12 H :    0.123994
  13 H :    0.114937
  14 H :    0.115011
  15 C :   -0.223694
  16 C :   -0.234981
  17 C :   -0.233151
  18 C :   -0.247377
  19 C :   -0.237504
  20 H :    0.110434
  21 H :    0.123148
  22 H :    0.120995
  23 H :    0.107519
  24 H :    0.118387
  25 H :    0.117371
  26 H :    0.111913
  27 H :    0.127669
  28 H :    0.120088
  29 H :    0.112956
  30 C :   -0.225828
  31 C :   -0.221284
  32 C :   -0.249297
  33 C :   -0.242779
  34 C :   -0.237445
  35 H :    0.105662
  36 H :    0.116491
  37 H :    0.109906
  38 H :    0.134043
  39 H :    0.119643
  40 H :    0.117419
  41 H :    0.124508
  42 H :    0.120851
  43 H :    0.120666
  44 H :    0.115359
  45 C :   -0.227718
  46 C :   -0.265295
  47 C :   -0.222286
  48 C :   -0.254714
  49 C :   -0.240738
  50 H :    0.113505
  51 H :    0.115637
  52 H :    0.131294
  53 H :    0.112263
  54 H :    0.122159
  55 H :    0.117209
  56 H :    0.125107
  57 H :    0.125971
  58 H :    0.125296
  59 H :    0.122149
  60 C :   -0.238876
  61 C :   -0.231452
  62 C :   -0.202691
  63 C :   -0.258518
  64 C :   -0.244474
  65 H :    0.122387
  66 H :    0.110686
  67 H :    0.110794
  68 H :    0.120754
  69 H :    0.123942
  70 H :    0.105272
  71 H :    0.121591
  72 H :    0.115784
  73 H :    0.125455
  74 H :    0.124720
  75 C :   -0.257959
  76 C :   -0.254688
  77 C :   -0.245338
  78 C :   -0.231567
  79 C :   -0.269875
  80 H :    0.127193
  81 H :    0.127657
  82 H :    0.126827
  83 H :    0.130389
  84 H :    0.120212
  85 H :    0.126289
  86 H :    0.125593
  87 H :    0.123414
  88 H :    0.125445
  89 H :    0.121405

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.767551  s :     2.767551
      pz      :     1.009464  p :     3.037521
      px      :     1.015630
      py      :     1.012428
      dz2     :     0.089884  d :     0.397796
      dxz     :     0.087000
      dyz     :     0.046601
      dx2y2   :     0.083643
      dxy     :     0.090668
      f0      :     0.004060  f :     0.040970
      f+1     :     0.007370
      f-1     :     0.004651
      f+2     :     0.006284
      f-2     :     0.006377
      f+3     :     0.006875
      f-3     :     0.005353
  1 C s       :     2.766460  s :     2.766460
      pz      :     1.008922  p :     3.032301
      px      :     1.008877
      py      :     1.014502
      dz2     :     0.091297  d :     0.407502
      dxz     :     0.044518
      dyz     :     0.108940
      dx2y2   :     0.099453
      dxy     :     0.063294
      f0      :     0.005046  f :     0.041657
      f+1     :     0.006160
      f-1     :     0.006982
      f+2     :     0.004489
      f-2     :     0.007207
      f+3     :     0.005318
      f-3     :     0.006455
  2 C s       :     2.784621  s :     2.784621
      pz      :     1.010301  p :     3.017749
      px      :     1.012702
      py      :     0.994747
      dz2     :     0.075339  d :     0.408686
      dxz     :     0.111613
      dyz     :     0.055872
      dx2y2   :     0.105547
      dxy     :     0.060314
      f0      :     0.006583  f :     0.040635
      f+1     :     0.005934
      f-1     :     0.005330
      f+2     :     0.005817
      f-2     :     0.004446
      f+3     :     0.006525
      f-3     :     0.006001
  3 C s       :     2.787160  s :     2.787160
      pz      :     1.018236  p :     3.034450
      px      :     1.015508
      py      :     1.000706
      dz2     :     0.091699  d :     0.376266
      dxz     :     0.055041
      dyz     :     0.054695
      dx2y2   :     0.076406
      dxy     :     0.098424
      f0      :     0.004584  f :     0.037290
      f+1     :     0.002766
      f-1     :     0.003552
      f+2     :     0.006802
      f-2     :     0.007724
      f+3     :     0.006301
      f-3     :     0.005561
  4 C s       :     2.791348  s :     2.791348
      pz      :     1.009434  p :     3.024411
      px      :     1.014878
      py      :     1.000098
      dz2     :     0.058814  d :     0.368767
      dxz     :     0.071599
      dyz     :     0.101333
      dx2y2   :     0.091628
      dxy     :     0.045393
      f0      :     0.006534  f :     0.035573
      f+1     :     0.003787
      f-1     :     0.005138
      f+2     :     0.005188
      f-2     :     0.005223
      f+3     :     0.005339
      f-3     :     0.004364
  5 H s       :     0.819825  s :     0.819825
      pz      :     0.030072  p :     0.062552
      px      :     0.018752
      py      :     0.013729
  6 H s       :     0.820596  s :     0.820596
      pz      :     0.013073  p :     0.059046
      px      :     0.016556
      py      :     0.029416
  7 H s       :     0.821430  s :     0.821430
      pz      :     0.012790  p :     0.059040
      px      :     0.033099
      py      :     0.013150
  8 H s       :     0.818957  s :     0.818957
      pz      :     0.027043  p :     0.059267
      px      :     0.013544
      py      :     0.018680
  9 H s       :     0.824837  s :     0.824837
      pz      :     0.020256  p :     0.053980
      px      :     0.022209
      py      :     0.011515
 10 H s       :     0.821341  s :     0.821341
      pz      :     0.011923  p :     0.050958
      px      :     0.011010
      py      :     0.028025
 11 H s       :     0.823650  s :     0.823650
      pz      :     0.035502  p :     0.061647
      px      :     0.013397
      py      :     0.012749
 12 H s       :     0.818280  s :     0.818280
      pz      :     0.015539  p :     0.057726
      px      :     0.022165
      py      :     0.020023
 13 H s       :     0.824619  s :     0.824619
      pz      :     0.022790  p :     0.060444
      px      :     0.012843
      py      :     0.024811
 14 H s       :     0.825680  s :     0.825680
      pz      :     0.015969  p :     0.059309
      px      :     0.030681
      py      :     0.012659
 15 C s       :     2.797024  s :     2.797024
      pz      :     1.007619  p :     3.035494
      px      :     0.998778
      py      :     1.029096
      dz2     :     0.063943  d :     0.356772
      dxz     :     0.077396
      dyz     :     0.076924
      dx2y2   :     0.072486
      dxy     :     0.066023
      f0      :     0.003705  f :     0.034404
      f+1     :     0.006418
      f-1     :     0.004763
      f+2     :     0.005621
      f-2     :     0.004405
      f+3     :     0.006092
      f-3     :     0.003401
 16 C s       :     2.797806  s :     2.797806
      pz      :     1.001250  p :     3.042799
      px      :     1.011558
      py      :     1.029991
      dz2     :     0.081285  d :     0.360532
      dxz     :     0.074534
      dyz     :     0.074474
      dx2y2   :     0.074777
      dxy     :     0.055463
      f0      :     0.006246  f :     0.033844
      f+1     :     0.006564
      f-1     :     0.003256
      f+2     :     0.006784
      f-2     :     0.004058
      f+3     :     0.002185
      f-3     :     0.004751
 17 C s       :     2.796360  s :     2.796360
      pz      :     1.003283  p :     3.043372
      px      :     1.008232
      py      :     1.031857
      dz2     :     0.052199  d :     0.358607
      dxz     :     0.085960
      dyz     :     0.086488
      dx2y2   :     0.076897
      dxy     :     0.057063
      f0      :     0.005955  f :     0.034812
      f+1     :     0.005566
      f-1     :     0.002950
      f+2     :     0.004913
      f-2     :     0.005614
      f+3     :     0.003752
      f-3     :     0.006061
 18 C s       :     2.787549  s :     2.787549
      pz      :     1.004053  p :     3.032885
      px      :     1.010025
      py      :     1.018807
      dz2     :     0.080440  d :     0.388578
      dxz     :     0.076904
      dyz     :     0.076833
      dx2y2   :     0.059080
      dxy     :     0.095322
      f0      :     0.004815  f :     0.038364
      f+1     :     0.006698
      f-1     :     0.005055
      f+2     :     0.007140
      f-2     :     0.004257
      f+3     :     0.006574
      f-3     :     0.003826
 19 C s       :     2.792229  s :     2.792229
      pz      :     1.008844  p :     3.038384
      px      :     0.997074
      py      :     1.032466
      dz2     :     0.070188  d :     0.371059
      dxz     :     0.106076
      dyz     :     0.065621
      dx2y2   :     0.083274
      dxy     :     0.045900
      f0      :     0.007337  f :     0.035832
      f+1     :     0.005489
      f-1     :     0.004185
      f+2     :     0.004408
      f-2     :     0.006546
      f+3     :     0.003353
      f-3     :     0.004514
 20 H s       :     0.826958  s :     0.826958
      pz      :     0.015237  p :     0.062607
      px      :     0.015653
      py      :     0.031717
 21 H s       :     0.819873  s :     0.819873
      pz      :     0.025340  p :     0.056979
      px      :     0.012454
      py      :     0.019184
 22 H s       :     0.821374  s :     0.821374
      pz      :     0.015826  p :     0.057630
      px      :     0.012387
      py      :     0.029417
 23 H s       :     0.827544  s :     0.827544
      pz      :     0.014064  p :     0.064937
      px      :     0.033534
      py      :     0.017340
 24 H s       :     0.821205  s :     0.821205
      pz      :     0.017319  p :     0.060409
      px      :     0.011988
      py      :     0.031103
 25 H s       :     0.818706  s :     0.818706
      pz      :     0.021784  p :     0.063923
      px      :     0.016602
      py      :     0.025536
 26 H s       :     0.824439  s :     0.824439
      pz      :     0.013232  p :     0.063648
      px      :     0.020695
      py      :     0.029721
 27 H s       :     0.821198  s :     0.821198
      pz      :     0.022178  p :     0.051133
      px      :     0.011841
      py      :     0.017115
 28 H s       :     0.825275  s :     0.825275
      pz      :     0.018511  p :     0.054637
      px      :     0.022963
      py      :     0.013163
 29 H s       :     0.822394  s :     0.822394
      pz      :     0.016718  p :     0.064650
      px      :     0.014545
      py      :     0.033387
 30 C s       :     2.771385  s :     2.771385
      pz      :     0.988197  p :     3.039008
      px      :     1.027622
      py      :     1.023189
      dz2     :     0.084709  d :     0.376764
      dxz     :     0.074295
      dyz     :     0.082480
      dx2y2   :     0.052684
      dxy     :     0.082597
      f0      :     0.005563  f :     0.038670
      f+1     :     0.008342
      f-1     :     0.003860
      f+2     :     0.007146
      f-2     :     0.004298
      f+3     :     0.004676
      f-3     :     0.004785
 31 C s       :     2.785432  s :     2.785432
      pz      :     0.987072  p :     3.028441
      px      :     1.018886
      py      :     1.022483
      dz2     :     0.083627  d :     0.369824
      dxz     :     0.095085
      dyz     :     0.053427
      dx2y2   :     0.077649
      dxy     :     0.060038
      f0      :     0.006026  f :     0.037587
      f+1     :     0.006117
      f-1     :     0.005765
      f+2     :     0.002905
      f-2     :     0.006480
      f+3     :     0.003701
      f-3     :     0.006593
 32 C s       :     2.766219  s :     2.766219
      pz      :     1.004553  p :     3.031031
      px      :     1.011181
      py      :     1.015297
      dz2     :     0.098659  d :     0.409522
      dxz     :     0.068289
      dyz     :     0.066843
      dx2y2   :     0.071545
      dxy     :     0.104185
      f0      :     0.005167  f :     0.042526
      f+1     :     0.005754
      f-1     :     0.006754
      f+2     :     0.008217
      f-2     :     0.004664
      f+3     :     0.007989
      f-3     :     0.003980
 33 C s       :     2.780375  s :     2.780375
      pz      :     1.006662  p :     3.022415
      px      :     1.004905
      py      :     1.010848
      dz2     :     0.110659  d :     0.399924
      dxz     :     0.074422
      dyz     :     0.075838
      dx2y2   :     0.107916
      dxy     :     0.031089
      f0      :     0.007201  f :     0.040065
      f+1     :     0.005992
      f-1     :     0.006606
      f+2     :     0.005153
      f-2     :     0.007590
      f+3     :     0.002242
      f-3     :     0.005281
 34 C s       :     2.780098  s :     2.780098
      pz      :     0.998637  p :     3.025809
      px      :     1.011462
      py      :     1.015709
      dz2     :     0.053825  d :     0.391227
      dxz     :     0.093436
      dyz     :     0.103375
      dx2y2   :     0.070299
      dxy     :     0.070293
      f0      :     0.007487  f :     0.040311
      f+1     :     0.007734
      f-1     :     0.003372
      f+2     :     0.004863
      f-2     :     0.006073
      f+3     :     0.007611
      f-3     :     0.003172
 35 H s       :     0.823214  s :     0.823214
      pz      :     0.016424  p :     0.071125
      px      :     0.028089
      py      :     0.026612
 36 H s       :     0.822046  s :     0.822046
      pz      :     0.019146  p :     0.061462
      px      :     0.014272
      py      :     0.028045
 37 H s       :     0.824551  s :     0.824551
      pz      :     0.014541  p :     0.065543
      px      :     0.015012
      py      :     0.035990
 38 H s       :     0.810467  s :     0.810467
      pz      :     0.019153  p :     0.055489
      px      :     0.019086
      py      :     0.017250
 39 H s       :     0.818109  s :     0.818109
      pz      :     0.013752  p :     0.062248
      px      :     0.020637
      py      :     0.027859
 40 H s       :     0.821911  s :     0.821911
      pz      :     0.030068  p :     0.060669
      px      :     0.013142
      py      :     0.017458
 41 H s       :     0.816758  s :     0.816758
      pz      :     0.013345  p :     0.058734
      px      :     0.031223
      py      :     0.014166
 42 H s       :     0.822883  s :     0.822883
      pz      :     0.011761  p :     0.056266
      px      :     0.011896
      py      :     0.032610
 43 H s       :     0.822559  s :     0.822559
      pz      :     0.018456  p :     0.056775
      px      :     0.016686
      py      :     0.021633
 44 H s       :     0.824617  s :     0.824617
      pz      :     0.018567  p :     0.060024
      px      :     0.013608
      py      :     0.027849
 45 C s       :     2.791970  s :     2.791970
      pz      :     0.989365  p :     3.028893
      px      :     1.011392
      py      :     1.028136
      dz2     :     0.077147  d :     0.369600
      dxz     :     0.081712
      dyz     :     0.077050
      dx2y2   :     0.053196
      dxy     :     0.080495
      f0      :     0.006463  f :     0.037256
      f+1     :     0.007618
      f-1     :     0.002954
      f+2     :     0.007673
      f-2     :     0.004407
      f+3     :     0.003797
      f-3     :     0.004343
 46 C s       :     2.772464  s :     2.772464
      pz      :     1.012298  p :     3.030548
      px      :     1.011102
      py      :     1.007148
      dz2     :     0.110030  d :     0.419699
      dxz     :     0.083642
      dyz     :     0.037614
      dx2y2   :     0.097236
      dxy     :     0.091177
      f0      :     0.004214  f :     0.042584
      f+1     :     0.007020
      f-1     :     0.005722
      f+2     :     0.006388
      f-2     :     0.006248
      f+3     :     0.007060
      f-3     :     0.005933
 47 C s       :     2.786739  s :     2.786739
      pz      :     0.996689  p :     3.029344
      px      :     1.009878
      py      :     1.022778
      dz2     :     0.073187  d :     0.369108
      dxz     :     0.096429
      dyz     :     0.057538
      dx2y2   :     0.064952
      dxy     :     0.077002
      f0      :     0.005699  f :     0.037094
      f+1     :     0.007917
      f-1     :     0.003681
      f+2     :     0.004538
      f-2     :     0.004857
      f+3     :     0.005671
      f-3     :     0.004732
 48 C s       :     2.779714  s :     2.779714
      pz      :     0.991054  p :     3.028739
      px      :     1.033311
      py      :     1.004374
      dz2     :     0.081582  d :     0.405029
      dxz     :     0.100700
      dyz     :     0.061849
      dx2y2   :     0.071804
      dxy     :     0.089095
      f0      :     0.005110  f :     0.041233
      f+1     :     0.007398
      f-1     :     0.004968
      f+2     :     0.006636
      f-2     :     0.005423
      f+3     :     0.006008
      f-3     :     0.005690
 49 C s       :     2.794865  s :     2.794865
      pz      :     0.982817  p :     3.016863
      px      :     1.024219
      py      :     1.009827
      dz2     :     0.052957  d :     0.390323
      dxz     :     0.101429
      dyz     :     0.078988
      dx2y2   :     0.079537
      dxy     :     0.077413
      f0      :     0.006247  f :     0.038687
      f+1     :     0.006991
      f-1     :     0.002879
      f+2     :     0.006439
      f-2     :     0.004334
      f+3     :     0.004003
      f-3     :     0.007795
 50 H s       :     0.825757  s :     0.825757
      pz      :     0.019549  p :     0.060738
      px      :     0.014031
      py      :     0.027157
 51 H s       :     0.823908  s :     0.823908
      pz      :     0.014603  p :     0.060455
      px      :     0.024772
      py      :     0.021080
 52 H s       :     0.820298  s :     0.820298
      pz      :     0.009877  p :     0.048408
      px      :     0.012386
      py      :     0.026145
 53 H s       :     0.823160  s :     0.823160
      pz      :     0.032929  p :     0.064577
      px      :     0.014186
      py      :     0.017463
 54 H s       :     0.818733  s :     0.818733
      pz      :     0.013266  p :     0.059108
      px      :     0.014976
      py      :     0.030866
 55 H s       :     0.824932  s :     0.824932
      pz      :     0.021335  p :     0.057858
      px      :     0.020136
      py      :     0.016387
 56 H s       :     0.816565  s :     0.816565
      pz      :     0.024709  p :     0.058328
      px      :     0.015851
      py      :     0.017769
 57 H s       :     0.821073  s :     0.821073
      pz      :     0.010258  p :     0.052955
      px      :     0.013735
      py      :     0.028963
 58 H s       :     0.820552  s :     0.820552
      pz      :     0.020033  p :     0.054152
      px      :     0.011611
      py      :     0.022508
 59 H s       :     0.822472  s :     0.822472
      pz      :     0.013771  p :     0.055379
      px      :     0.012691
      py      :     0.028917
 60 C s       :     2.782500  s :     2.782500
      pz      :     1.025089  p :     3.041709
      px      :     1.002015
      py      :     1.014605
      dz2     :     0.057563  d :     0.378819
      dxz     :     0.096964
      dyz     :     0.072469
      dx2y2   :     0.097546
      dxy     :     0.054277
      f0      :     0.005509  f :     0.035848
      f+1     :     0.005322
      f-1     :     0.004395
      f+2     :     0.005475
      f-2     :     0.004331
      f+3     :     0.004327
      f-3     :     0.006487
 61 C s       :     2.777306  s :     2.777306
      pz      :     1.016077  p :     3.043041
      px      :     1.007507
      py      :     1.019458
      dz2     :     0.075922  d :     0.373607
      dxz     :     0.063111
      dyz     :     0.081943
      dx2y2   :     0.058005
      dxy     :     0.094626
      f0      :     0.004395  f :     0.037497
      f+1     :     0.004653
      f-1     :     0.006568
      f+2     :     0.004311
      f-2     :     0.006122
      f+3     :     0.005509
      f-3     :     0.005940
 62 C s       :     2.794668  s :     2.794668
      pz      :     1.023893  p :     3.026432
      px      :     0.990917
      py      :     1.011621
      dz2     :     0.076308  d :     0.347908
      dxz     :     0.066312
      dyz     :     0.048012
      dx2y2   :     0.083445
      dxy     :     0.073831
      f0      :     0.004188  f :     0.033684
      f+1     :     0.004416
      f-1     :     0.001996
      f+2     :     0.005747
      f-2     :     0.006601
      f+3     :     0.005926
      f-3     :     0.004809
 63 C s       :     2.776788  s :     2.776788
      pz      :     1.025590  p :     3.036988
      px      :     0.982640
      py      :     1.028758
      dz2     :     0.070532  d :     0.406532
      dxz     :     0.099550
      dyz     :     0.079821
      dx2y2   :     0.044092
      dxy     :     0.112538
      f0      :     0.007559  f :     0.038210
      f+1     :     0.005165
      f-1     :     0.003911
      f+2     :     0.005996
      f-2     :     0.006012
      f+3     :     0.004270
      f-3     :     0.005297
 64 C s       :     2.786833  s :     2.786833
      pz      :     1.018181  p :     3.024410
      px      :     0.993632
      py      :     1.012597
      dz2     :     0.068820  d :     0.394429
      dxz     :     0.074382
      dyz     :     0.103328
      dx2y2   :     0.069144
      dxy     :     0.078755
      f0      :     0.005118  f :     0.038802
      f+1     :     0.005886
      f-1     :     0.005374
      f+2     :     0.007985
      f-2     :     0.004579
      f+3     :     0.006734
      f-3     :     0.003126
 65 H s       :     0.814515  s :     0.814515
      pz      :     0.016671  p :     0.063098
      px      :     0.014394
      py      :     0.032033
 66 H s       :     0.825852  s :     0.825852
      pz      :     0.023829  p :     0.063461
      px      :     0.023753
      py      :     0.015879
 67 H s       :     0.821177  s :     0.821177
      pz      :     0.018749  p :     0.068028
      px      :     0.026466
      py      :     0.022814
 68 H s       :     0.819810  s :     0.819810
      pz      :     0.028876  p :     0.059436
      px      :     0.013579
      py      :     0.016981
 69 H s       :     0.819347  s :     0.819347
      pz      :     0.016049  p :     0.056711
      px      :     0.012648
      py      :     0.028015
 70 H s       :     0.827382  s :     0.827382
      pz      :     0.036731  p :     0.067346
      px      :     0.015427
      py      :     0.015188
 71 H s       :     0.821822  s :     0.821822
      pz      :     0.014149  p :     0.056587
      px      :     0.023375
      py      :     0.019064
 72 H s       :     0.821138  s :     0.821138
      pz      :     0.019674  p :     0.063078
      px      :     0.021167
      py      :     0.022237
 73 H s       :     0.820070  s :     0.820070
      pz      :     0.022270  p :     0.054475
      px      :     0.013374
      py      :     0.018832
 74 H s       :     0.818753  s :     0.818753
      pz      :     0.013342  p :     0.056527
      px      :     0.015168
      py      :     0.028017
 75 C s       :     2.769475  s :     2.769475
      pz      :     0.996313  p :     3.022784
      px      :     1.016808
      py      :     1.009662
      dz2     :     0.098293  d :     0.422164
      dxz     :     0.085222
      dyz     :     0.054094
      dx2y2   :     0.103991
      dxy     :     0.080565
      f0      :     0.002947  f :     0.043536
      f+1     :     0.007942
      f-1     :     0.005962
      f+2     :     0.006869
      f-2     :     0.006064
      f+3     :     0.006202
      f-3     :     0.007549
 76 C s       :     2.783409  s :     2.783409
      pz      :     1.012173  p :     3.020266
      px      :     0.997054
      py      :     1.011040
      dz2     :     0.063884  d :     0.408624
      dxz     :     0.114270
      dyz     :     0.083896
      dx2y2   :     0.047645
      dxy     :     0.098929
      f0      :     0.007189  f :     0.042389
      f+1     :     0.007039
      f-1     :     0.004321
      f+2     :     0.006865
      f-2     :     0.005948
      f+3     :     0.005428
      f-3     :     0.005598
 77 C s       :     2.791300  s :     2.791300
      pz      :     1.009412  p :     3.020114
      px      :     0.996849
      py      :     1.013852
      dz2     :     0.088481  d :     0.395401
      dxz     :     0.093361
      dyz     :     0.041877
      dx2y2   :     0.105803
      dxy     :     0.065878
      f0      :     0.003694  f :     0.038524
      f+1     :     0.006835
      f-1     :     0.004955
      f+2     :     0.005725
      f-2     :     0.005969
      f+3     :     0.004787
      f-3     :     0.006559
 78 C s       :     2.794674  s :     2.794674
      pz      :     1.016698  p :     3.015098
      px      :     0.986446
      py      :     1.011954
      dz2     :     0.084503  d :     0.384028
      dxz     :     0.059735
      dyz     :     0.091612
      dx2y2   :     0.054366
      dxy     :     0.093813
      f0      :     0.004975  f :     0.037767
      f+1     :     0.006064
      f-1     :     0.005810
      f+2     :     0.007029
      f-2     :     0.004217
      f+3     :     0.005713
      f-3     :     0.003959
 79 C s       :     2.767059  s :     2.767059
      pz      :     1.016967  p :     3.040876
      px      :     1.011269
      py      :     1.012640
      dz2     :     0.081667  d :     0.417966
      dxz     :     0.111364
      dyz     :     0.072844
      dx2y2   :     0.073423
      dxy     :     0.078667
      f0      :     0.007518  f :     0.043974
      f+1     :     0.008361
      f-1     :     0.004328
      f+2     :     0.005067
      f-2     :     0.008204
      f+3     :     0.005137
      f-3     :     0.005358
 80 H s       :     0.811288  s :     0.811288
      pz      :     0.012893  p :     0.061518
      px      :     0.014792
      py      :     0.033834
 81 H s       :     0.819909  s :     0.819909
      pz      :     0.027970  p :     0.052434
      px      :     0.010356
      py      :     0.014107
 82 H s       :     0.818156  s :     0.818156
      pz      :     0.021500  p :     0.055017
      px      :     0.017651
      py      :     0.015867
 83 H s       :     0.821729  s :     0.821729
      pz      :     0.013602  p :     0.047882
      px      :     0.015623
      py      :     0.018657
 84 H s       :     0.823229  s :     0.823229
      pz      :     0.012630  p :     0.056559
      px      :     0.011115
      py      :     0.032815
 85 H s       :     0.822191  s :     0.822191
      pz      :     0.026210  p :     0.051520
      px      :     0.014976
      py      :     0.010334
 86 H s       :     0.823191  s :     0.823191
      pz      :     0.010074  p :     0.051215
      px      :     0.020271
      py      :     0.020870
 87 H s       :     0.820207  s :     0.820207
      pz      :     0.025286  p :     0.056380
      px      :     0.011648
      py      :     0.019446
 88 H s       :     0.817864  s :     0.817864
      pz      :     0.021707  p :     0.056691
      px      :     0.019994
      py      :     0.014991
 89 H s       :     0.819346  s :     0.819346
      pz      :     0.013914  p :     0.059249
      px      :     0.014740
      py      :     0.030594


                      *****************************
                      * 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      6.1649     6.0000    -0.1649     3.8802     3.8802     0.0000
  1 C      6.1586     6.0000    -0.1586     3.8843     3.8843     0.0000
  2 C      6.1697     6.0000    -0.1697     3.8883     3.8883    -0.0000
  3 C      6.1843     6.0000    -0.1843     3.9050     3.9050    -0.0000
  4 C      6.1607     6.0000    -0.1607     3.8890     3.8890     0.0000
  5 H      0.9268     1.0000     0.0732     0.9788     0.9788     0.0000
  6 H      0.9031     1.0000     0.0969     0.9722     0.9722     0.0000
  7 H      0.9208     1.0000     0.0792     0.9820     0.9820     0.0000
  8 H      0.9319     1.0000     0.0681     0.9745     0.9745     0.0000
  9 H      0.9072     1.0000     0.0928     0.9694     0.9694    -0.0000
 10 H      0.9243     1.0000     0.0757     0.9690     0.9690    -0.0000
 11 H      0.8973     1.0000     0.1027     0.9756     0.9756    -0.0000
 12 H      0.9222     1.0000     0.0778     0.9722     0.9722     0.0000
 13 H      0.9122     1.0000     0.0878     0.9744     0.9744     0.0000
 14 H      0.9142     1.0000     0.0858     0.9741     0.9741    -0.0000
 15 C      6.1478     6.0000    -0.1478     3.9318     3.9318    -0.0000
 16 C      6.1771     6.0000    -0.1771     3.8996     3.8996    -0.0000
 17 C      6.2047     6.0000    -0.2047     3.8957     3.8957    -0.0000
 18 C      6.1389     6.0000    -0.1389     3.8677     3.8677    -0.0000
 19 C      6.1891     6.0000    -0.1891     3.9071     3.9071    -0.0000
 20 H      0.9057     1.0000     0.0943     0.9805     0.9805    -0.0000
 21 H      0.9151     1.0000     0.0849     0.9766     0.9766    -0.0000
 22 H      0.9155     1.0000     0.0845     0.9746     0.9746     0.0000
 23 H      0.8973     1.0000     0.1027     0.9734     0.9734    -0.0000
 24 H      0.8778     1.0000     0.1222     0.9646     0.9646     0.0000
 25 H      0.9302     1.0000     0.0698     0.9793     0.9793    -0.0000
 26 H      0.9195     1.0000     0.0805     0.9848     0.9848    -0.0000
 27 H      0.9422     1.0000     0.0578     0.9773     0.9773    -0.0000
 28 H      0.9164     1.0000     0.0836     0.9729     0.9729    -0.0000
 29 H      0.9192     1.0000     0.0808     0.9841     0.9841     0.0000
 30 C      6.1362     6.0000    -0.1362     3.8814     3.8814     0.0000
 31 C      6.1112     6.0000    -0.1112     3.8919     3.8919     0.0000
 32 C      6.1563     6.0000    -0.1563     3.8966     3.8966     0.0000
 33 C      6.1618     6.0000    -0.1618     3.8966     3.8966    -0.0000
 34 C      6.1859     6.0000    -0.1859     3.9026     3.9026     0.0000
 35 H      0.9316     1.0000     0.0684     0.9890     0.9890    -0.0000
 36 H      0.9209     1.0000     0.0791     0.9780     0.9780     0.0000
 37 H      0.9176     1.0000     0.0824     0.9839     0.9839     0.0000
 38 H      0.9660     1.0000     0.0340     1.0092     1.0092     0.0000
 39 H      0.9254     1.0000     0.0746     0.9749     0.9749     0.0000
 40 H      0.9118     1.0000     0.0882     0.9759     0.9759    -0.0000
 41 H      0.9308     1.0000     0.0692     0.9791     0.9791     0.0000
 42 H      0.9137     1.0000     0.0863     0.9738     0.9738    -0.0000
 43 H      0.9232     1.0000     0.0768     0.9737     0.9737    -0.0000
 44 H      0.9146     1.0000     0.0854     0.9793     0.9793    -0.0000
 45 C      6.1587     6.0000    -0.1587     3.8766     3.8766     0.0000
 46 C      6.1749     6.0000    -0.1749     3.8428     3.8428    -0.0000
 47 C      6.1776     6.0000    -0.1776     3.9180     3.9180    -0.0000
 48 C      6.1494     6.0000    -0.1494     3.8809     3.8809     0.0000
 49 C      6.1813     6.0000    -0.1813     3.9000     3.9000     0.0000
 50 H      0.9284     1.0000     0.0716     0.9803     0.9803    -0.0000
 51 H      0.9137     1.0000     0.0863     0.9779     0.9779     0.0000
 52 H      0.9166     1.0000     0.0834     0.9695     0.9695    -0.0000
 53 H      0.9237     1.0000     0.0763     0.9788     0.9788    -0.0000
 54 H      0.9097     1.0000     0.0903     0.9765     0.9765    -0.0000
 55 H      0.9068     1.0000     0.0932     0.9754     0.9754    -0.0000
 56 H      0.9195     1.0000     0.0805     0.9750     0.9750     0.0000
 57 H      0.9099     1.0000     0.0901     0.9737     0.9737     0.0000
 58 H      0.9191     1.0000     0.0809     0.9737     0.9737    -0.0000
 59 H      0.9093     1.0000     0.0907     0.9753     0.9753    -0.0000
 60 C      6.1643     6.0000    -0.1643     3.8983     3.8983     0.0000
 61 C      6.1604     6.0000    -0.1604     3.8665     3.8665     0.0000
 62 C      6.1638     6.0000    -0.1638     3.9290     3.9290     0.0000
 63 C      6.1889     6.0000    -0.1889     3.9073     3.9073     0.0000
 64 C      6.1259     6.0000    -0.1259     3.8802     3.8802     0.0000
 65 H      0.9879     1.0000     0.0121     1.0059     1.0059     0.0000
 66 H      0.9213     1.0000     0.0787     0.9883     0.9883     0.0000
 67 H      0.9204     1.0000     0.0796     0.9761     0.9761     0.0000
 68 H      0.9172     1.0000     0.0828     0.9688     0.9688     0.0000
 69 H      0.9225     1.0000     0.0775     0.9784     0.9784    -0.0000
 70 H      0.8917     1.0000     0.1083     0.9759     0.9759    -0.0000
 71 H      0.9040     1.0000     0.0960     0.9713     0.9713    -0.0000
 72 H      0.9175     1.0000     0.0825     0.9714     0.9714     0.0000
 73 H      0.9271     1.0000     0.0729     0.9747     0.9747     0.0000
 74 H      0.8928     1.0000     0.1072     0.9721     0.9721    -0.0000
 75 C      6.1246     6.0000    -0.1246     3.8481     3.8481    -0.0000
 76 C      6.1825     6.0000    -0.1825     3.9094     3.9094    -0.0000
 77 C      6.1624     6.0000    -0.1624     3.8915     3.8915    -0.0000
 78 C      6.1593     6.0000    -0.1593     3.8995     3.8995    -0.0000
 79 C      6.1880     6.0000    -0.1880     3.8518     3.8518    -0.0000
 80 H      0.9372     1.0000     0.0628     0.9897     0.9897    -0.0000
 81 H      0.9214     1.0000     0.0786     0.9735     0.9735    -0.0000
 82 H      0.9026     1.0000     0.0974     0.9765     0.9765    -0.0000
 83 H      0.9233     1.0000     0.0767     0.9709     0.9709    -0.0000
 84 H      0.9113     1.0000     0.0887     0.9749     0.9749     0.0000
 85 H      0.9174     1.0000     0.0826     0.9737     0.9737     0.0000
 86 H      0.9056     1.0000     0.0944     0.9745     0.9745    -0.0000
 87 H      0.9154     1.0000     0.0846     0.9742     0.9742    -0.0000
 88 H      0.9213     1.0000     0.0787     0.9743     0.9743    -0.0000
 89 H      0.9219     1.0000     0.0781     0.9720     0.9720    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9615 B(  0-C ,  4-C ) :   0.9643 B(  0-C ,  5-H ) :   1.0044 
B(  0-C ,  6-H ) :   0.9838 B(  1-C ,  2-C ) :   0.9664 B(  1-C ,  7-H ) :   0.9911 
B(  1-C ,  8-H ) :   0.9999 B(  2-C ,  3-C ) :   0.9720 B(  2-C ,  9-H ) :   0.9873 
B(  2-C , 10-H ) :   0.9982 B(  3-C ,  4-C ) :   0.9727 B(  3-C , 11-H ) :   0.9851 
B(  3-C , 12-H ) :   1.0003 B(  4-C , 13-H ) :   0.9900 B(  4-C , 14-H ) :   0.9944 
B( 15-C , 16-C ) :   0.9860 B( 15-C , 19-C ) :   0.9711 B( 15-C , 20-H ) :   0.9973 
B( 15-C , 21-H ) :   0.9932 B( 16-C , 17-C ) :   0.9665 B( 16-C , 22-H ) :   1.0011 
B( 16-C , 23-H ) :   0.9885 B( 17-C , 18-C ) :   0.9718 B( 17-C , 24-H ) :   0.9849 
B( 17-C , 25-H ) :   0.9988 B( 18-C , 19-C ) :   0.9729 B( 18-C , 26-H ) :   0.9863 
B( 18-C , 27-H ) :   1.0013 B( 19-C , 28-H ) :   0.9939 B( 19-C , 29-H ) :   0.9952 
B( 30-C , 31-C ) :   0.9717 B( 30-C , 34-C ) :   0.9575 B( 30-C , 35-H ) :   0.9950 
B( 30-C , 36-H ) :   0.9897 B( 31-C , 32-C ) :   0.9652 B( 31-C , 37-H ) :   0.9943 
B( 31-C , 38-H ) :   1.0016 B( 32-C , 33-C ) :   0.9713 B( 32-C , 39-H ) :   1.0011 
B( 32-C , 40-H ) :   0.9851 B( 33-C , 34-C ) :   0.9792 B( 33-C , 41-H ) :   0.9932 
B( 33-C , 42-H ) :   0.9847 B( 34-C , 43-H ) :   0.9958 B( 34-C , 44-H ) :   0.9919 
B( 45-C , 46-C ) :   0.9487 B( 45-C , 49-C ) :   0.9776 B( 45-C , 50-H ) :   0.9900 
B( 45-C , 51-H ) :   0.9937 B( 46-C , 47-C ) :   0.9620 B( 46-C , 52-H ) :   0.9907 
B( 46-C , 53-H ) :   0.9980 B( 47-C , 48-C ) :   0.9758 B( 47-C , 54-H ) :   0.9923 
B( 47-C , 55-H ) :   0.9890 B( 48-C , 49-C ) :   0.9723 B( 48-C , 56-H ) :   0.9923 
B( 48-C , 57-H ) :   0.9815 B( 49-C , 58-H ) :   0.9948 B( 49-C , 59-H ) :   0.9832 
B( 60-C , 61-C ) :   0.9630 B( 60-C , 64-C ) :   0.9566 B( 60-C , 65-H ) :   1.0233 
B( 60-C , 66-H ) :   0.9937 B( 61-C , 62-C ) :   0.9763 B( 61-C , 67-H ) :   0.9951 
B( 61-C , 68-H ) :   0.9849 B( 62-C , 63-C ) :   0.9786 B( 62-C , 69-H ) :   0.9947 
B( 62-C , 70-H ) :   0.9877 B( 63-C , 64-C ) :   0.9813 B( 63-C , 71-H ) :   0.9921 
B( 63-C , 72-H ) :   0.9941 B( 64-C , 73-H ) :   0.9913 B( 64-C , 74-H ) :   0.9841 
B( 75-C , 76-C ) :   0.9715 B( 75-C , 79-C ) :   0.9520 B( 75-C , 80-H ) :   0.9990 
B( 75-C , 81-H ) :   0.9888 B( 76-C , 77-C ) :   0.9763 B( 76-C , 82-H ) :   0.9881 
B( 76-C , 83-H ) :   0.9927 B( 77-C , 78-C ) :   0.9838 B( 77-C , 84-H ) :   0.9859 
B( 77-C , 85-H ) :   0.9941 B( 78-C , 79-C ) :   0.9591 B( 78-C , 86-H ) :   0.9866 
B( 78-C , 87-H ) :   0.9950 B( 79-C , 88-H ) :   0.9921 B( 79-C , 89-H ) :   0.9937 


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

Total SCF time: 0 days 0 hours 4 min 12 sec 

Total time                  ....     252.172 sec
Sum of individual times     ....     248.129 sec  ( 98.4%)

Fock matrix formation       ....     233.698 sec  ( 92.7%)
  Split-RI-J                ....      20.897 sec  (  8.9% of F)
  Chain of spheres X        ....     211.869 sec  ( 90.7% of F)
Diagonalization             ....       2.164 sec  (  0.9%)
Density matrix formation    ....       0.308 sec  (  0.1%)
Population analysis         ....       0.553 sec  (  0.2%)
Initial guess               ....       2.165 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.720 sec  (  0.7%)
SOSCF solution              ....       1.919 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 297.3 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 (    0.128 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.840 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 (    1.754 sec)
  Aux angular momentum 1               ... done (    2.719 sec)
  Aux angular momentum 2               ... done (    3.149 sec)
  Aux angular momentum 3               ... done (    2.001 sec)
  Aux angular momentum 4               ... done (    0.797 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.625 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.978 sec

IA-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.081 sec

  Phase 2 completed in     7.819 sec
RI-Integral transformation completed in    18.454 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 =  1260.463 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.075337963 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                  ...    24079
Total number of batches                      ...      415
Average number of points per batch           ...       58
Average number of grid points per atom       ...      268

Memory available               ... 4103.8 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6498e-01 (   9.3 sec)
     CP-SCF ITERATION   1:   3.5319e-02 (   9.4 sec)
     CP-SCF ITERATION   2:   8.1274e-03 (   9.5 sec)
     CP-SCF ITERATION   3:   1.6926e-03 (   9.5 sec)
     CP-SCF ITERATION   4:   5.3913e-04 (   9.5 sec)
     CP-SCF ITERATION   5:   1.0184e-04 (   9.5 sec)
     CP-SCF ITERATION   6:   3.4761e-05 (   9.7 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                  ...   402744
Total number of batches                      ...     6341
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4475
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 :   -0.172215
   1 C :   -0.165692
   2 C :   -0.178369
   3 C :   -0.190840
   4 C :   -0.169028
   5 H :    0.076759
   6 H :    0.100877
   7 H :    0.083101
   8 H :    0.071927
   9 H :    0.096492
  10 H :    0.079733
  11 H :    0.106415
  12 H :    0.081487
  13 H :    0.091527
  14 H :    0.089695
  15 C :   -0.155876
  16 C :   -0.185252
  17 C :   -0.212195
  18 C :   -0.146196
  19 C :   -0.196910
  20 H :    0.097847
  21 H :    0.088831
  22 H :    0.088324
  23 H :    0.106663
  24 H :    0.126122
  25 H :    0.073844
  26 H :    0.084505
  27 H :    0.061718
  28 H :    0.087683
  29 H :    0.084559
  30 C :   -0.143040
  31 C :   -0.118846
  32 C :   -0.164020
  33 C :   -0.169597
  34 C :   -0.193538
  35 H :    0.071323
  36 H :    0.083076
  37 H :    0.086580
  38 H :    0.037049
  39 H :    0.078503
  40 H :    0.092087
  41 H :    0.073194
  42 H :    0.090048
  43 H :    0.080686
  44 H :    0.089227
  45 C :   -0.166093
  46 C :   -0.182862
  47 C :   -0.185587
  48 C :   -0.157064
  49 C :   -0.189013
  50 H :    0.075135
  51 H :    0.090334
  52 H :    0.087408
  53 H :    0.080246
  54 H :    0.094265
  55 H :    0.096977
  56 H :    0.084667
  57 H :    0.093788
  58 H :    0.084767
  59 H :    0.094514
  60 C :   -0.174242
  61 C :   -0.167147
  62 C :   -0.171721
  63 C :   -0.196587
  64 C :   -0.134197
  65 H :    0.016780
  66 H :    0.083433
  67 H :    0.083941
  68 H :    0.086392
  69 H :    0.081339
  70 H :    0.112075
  71 H :    0.100060
  72 H :    0.086286
  73 H :    0.076896
  74 H :    0.111142
  75 C :   -0.133047
  76 C :   -0.189926
  77 C :   -0.169754
  78 C :   -0.167098
  79 C :   -0.195235
  80 H :    0.066759
  81 H :    0.082723
  82 H :    0.101075
  83 H :    0.080534
  84 H :    0.092347
  85 H :    0.086432
  86 H :    0.098103
  87 H :    0.088386
  88 H :    0.082808
  89 H :    0.081691
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.246964
   1 C :   -0.251024
   2 C :   -0.255250
   3 C :   -0.238687
   4 C :   -0.224091
   5 H :    0.119173
   6 H :    0.122151
   7 H :    0.121250
   8 H :    0.123307
   9 H :    0.122979
  10 H :    0.129374
  11 H :    0.116633
  12 H :    0.125605
  13 H :    0.116744
  14 H :    0.116829
  15 C :   -0.227404
  16 C :   -0.238769
  17 C :   -0.236986
  18 C :   -0.250730
  19 C :   -0.241155
  20 H :    0.112335
  21 H :    0.124958
  22 H :    0.122753
  23 H :    0.109503
  24 H :    0.120426
  25 H :    0.119090
  26 H :    0.113761
  27 H :    0.129407
  28 H :    0.121944
  29 H :    0.114774
  30 C :   -0.229111
  31 C :   -0.225073
  32 C :   -0.252277
  33 C :   -0.246350
  34 C :   -0.241048
  35 H :    0.107285
  36 H :    0.118242
  37 H :    0.111748
  38 H :    0.135773
  39 H :    0.121233
  40 H :    0.119213
  41 H :    0.126164
  42 H :    0.122631
  43 H :    0.122349
  44 H :    0.117184
  45 C :   -0.231569
  46 C :   -0.268335
  47 C :   -0.226157
  48 C :   -0.257860
  49 C :   -0.244507
  50 H :    0.115240
  51 H :    0.117482
  52 H :    0.132964
  53 H :    0.113922
  54 H :    0.123920
  55 H :    0.119044
  56 H :    0.126821
  57 H :    0.127741
  58 H :    0.127042
  59 H :    0.124046
  60 C :   -0.242673
  61 C :   -0.234794
  62 C :   -0.206776
  63 C :   -0.261674
  64 C :   -0.248094
  65 H :    0.124083
  66 H :    0.112526
  67 H :    0.112603
  68 H :    0.122497
  69 H :    0.125706
  70 H :    0.107257
  71 H :    0.123417
  72 H :    0.117432
  73 H :    0.127157
  74 H :    0.126612
  75 C :   -0.261177
  76 C :   -0.258108
  77 C :   -0.249014
  78 C :   -0.235520
  79 C :   -0.272904
  80 H :    0.128790
  81 H :    0.129368
  82 H :    0.128650
  83 H :    0.132073
  84 H :    0.122025
  85 H :    0.128064
  86 H :    0.127481
  87 H :    0.125160
  88 H :    0.127098
  89 H :    0.123045

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.765835  s :     2.765835
      pz      :     1.000825  p :     3.010822
      px      :     1.006354
      py      :     1.003643
      dz2     :     0.094878  d :     0.423506
      dxz     :     0.092414
      dyz     :     0.051895
      dx2y2   :     0.088518
      dxy     :     0.095800
      f0      :     0.004846  f :     0.046802
      f+1     :     0.008362
      f-1     :     0.005398
      f+2     :     0.007065
      f-2     :     0.007106
      f+3     :     0.007894
      f-3     :     0.006132
  1 C s       :     2.764718  s :     2.764718
      pz      :     1.000027  p :     3.005772
      px      :     1.000713
      py      :     1.005033
      dz2     :     0.096344  d :     0.432986
      dxz     :     0.050153
      dyz     :     0.113541
      dx2y2   :     0.104002
      dxy     :     0.068947
      f0      :     0.005826  f :     0.047547
      f+1     :     0.006945
      f-1     :     0.008056
      f+2     :     0.005245
      f-2     :     0.007973
      f+3     :     0.006295
      f-3     :     0.007207
  2 C s       :     2.782862  s :     2.782862
      pz      :     1.001542  p :     2.992083
      px      :     1.003660
      py      :     0.986881
      dz2     :     0.080315  d :     0.433846
      dxz     :     0.116007
      dyz     :     0.061597
      dx2y2   :     0.110114
      dxy     :     0.065813
      f0      :     0.007331  f :     0.046459
      f+1     :     0.006809
      f-1     :     0.006140
      f+2     :     0.006728
      f-2     :     0.005327
      f+3     :     0.007256
      f-3     :     0.006869
  3 C s       :     2.785431  s :     2.785431
      pz      :     1.010321  p :     3.008138
      px      :     1.006439
      py      :     0.991378
      dz2     :     0.096645  d :     0.402114
      dxz     :     0.060463
      dyz     :     0.060504
      dx2y2   :     0.081442
      dxy     :     0.103060
      f0      :     0.005584  f :     0.043003
      f+1     :     0.003536
      f-1     :     0.004297
      f+2     :     0.007557
      f-2     :     0.008456
      f+3     :     0.007055
      f-3     :     0.006518
  4 C s       :     2.789639  s :     2.789639
      pz      :     1.000650  p :     2.998666
      px      :     1.006439
      py      :     0.991577
      dz2     :     0.063764  d :     0.394575
      dxz     :     0.077204
      dyz     :     0.106196
      dx2y2   :     0.096809
      dxy     :     0.050602
      f0      :     0.007219  f :     0.041210
      f+1     :     0.004596
      f-1     :     0.005883
      f+2     :     0.006458
      f-2     :     0.005927
      f+3     :     0.006048
      f-3     :     0.005080
  5 H s       :     0.812446  s :     0.812446
      pz      :     0.032763  p :     0.068381
      px      :     0.020483
      py      :     0.015134
  6 H s       :     0.813273  s :     0.813273
      pz      :     0.014404  p :     0.064576
      px      :     0.018214
      py      :     0.031959
  7 H s       :     0.814061  s :     0.814061
      pz      :     0.014160  p :     0.064689
      px      :     0.035974
      py      :     0.014556
  8 H s       :     0.811581  s :     0.811581
      pz      :     0.029585  p :     0.065112
      px      :     0.014948
      py      :     0.020579
  9 H s       :     0.817525  s :     0.817525
      pz      :     0.022285  p :     0.059496
      px      :     0.024344
      py      :     0.012867
 10 H s       :     0.813933  s :     0.813933
      pz      :     0.013397  p :     0.056692
      px      :     0.012439
      py      :     0.030856
 11 H s       :     0.816339  s :     0.816339
      pz      :     0.038217  p :     0.067029
      px      :     0.014747
      py      :     0.014066
 12 H s       :     0.810880  s :     0.810880
      pz      :     0.017085  p :     0.063515
      px      :     0.024428
      py      :     0.022002
 13 H s       :     0.817208  s :     0.817208
      pz      :     0.024807  p :     0.066048
      px      :     0.014180
      py      :     0.027061
 14 H s       :     0.818268  s :     0.818268
      pz      :     0.017565  p :     0.064904
      px      :     0.033309
      py      :     0.014029
 15 C s       :     2.795362  s :     2.795362
      pz      :     0.998967  p :     3.009030
      px      :     0.989032
      py      :     1.021032
      dz2     :     0.068921  d :     0.382999
      dxz     :     0.082898
      dyz     :     0.082368
      dx2y2   :     0.077657
      dxy     :     0.071156
      f0      :     0.004454  f :     0.040013
      f+1     :     0.007129
      f-1     :     0.005546
      f+2     :     0.006546
      f-2     :     0.005337
      f+3     :     0.006866
      f-3     :     0.004136
 16 C s       :     2.796104  s :     2.796104
      pz      :     0.991541  p :     3.016271
      px      :     1.002883
      py      :     1.021847
      dz2     :     0.086017  d :     0.386927
      dxz     :     0.080170
      dyz     :     0.079671
      dx2y2   :     0.080028
      dxy     :     0.061041
      f0      :     0.006974  f :     0.039467
      f+1     :     0.007500
      f-1     :     0.003989
      f+2     :     0.007563
      f-2     :     0.004970
      f+3     :     0.002922
      f-3     :     0.005549
 17 C s       :     2.794685  s :     2.794685
      pz      :     0.994181  p :     3.016499
      px      :     0.998204
      py      :     1.024114
      dz2     :     0.057940  d :     0.385340
      dxz     :     0.090892
      dyz     :     0.091779
      dx2y2   :     0.082329
      dxy     :     0.062401
      f0      :     0.006696  f :     0.040462
      f+1     :     0.006475
      f-1     :     0.003693
      f+2     :     0.005871
      f-2     :     0.006327
      f+3     :     0.004543
      f-3     :     0.006858
 18 C s       :     2.785846  s :     2.785846
      pz      :     0.994977  p :     3.006006
      px      :     1.000460
      py      :     1.010569
      dz2     :     0.085715  d :     0.414744
      dxz     :     0.081564
      dyz     :     0.082473
      dx2y2   :     0.064912
      dxy     :     0.100080
      f0      :     0.005564  f :     0.044134
      f+1     :     0.007428
      f-1     :     0.006137
      f+2     :     0.007895
      f-2     :     0.005020
      f+3     :     0.007449
      f-3     :     0.004641
 19 C s       :     2.790543  s :     2.790543
      pz      :     0.999474  p :     3.011601
      px      :     0.988156
      py      :     1.023970
      dz2     :     0.075270  d :     0.397476
      dxz     :     0.110757
      dyz     :     0.071384
      dx2y2   :     0.088672
      dxy     :     0.051392
      f0      :     0.008080  f :     0.041535
      f+1     :     0.006222
      f-1     :     0.005086
      f+2     :     0.005516
      f-2     :     0.007266
      f+3     :     0.004113
      f-3     :     0.005252
 20 H s       :     0.819482  s :     0.819482
      pz      :     0.016763  p :     0.068183
      px      :     0.017208
      py      :     0.034212
 21 H s       :     0.812425  s :     0.812425
      pz      :     0.027758  p :     0.062617
      px      :     0.013873
      py      :     0.020986
 22 H s       :     0.813842  s :     0.813842
      pz      :     0.017507  p :     0.063405
      px      :     0.013831
      py      :     0.032067
 23 H s       :     0.820033  s :     0.820033
      pz      :     0.015444  p :     0.070465
      px      :     0.036189
      py      :     0.018831
 24 H s       :     0.813699  s :     0.813699
      pz      :     0.018996  p :     0.065875
      px      :     0.013383
      py      :     0.033496
 25 H s       :     0.811094  s :     0.811094
      pz      :     0.023902  p :     0.069816
      px      :     0.018179
      py      :     0.027736
 26 H s       :     0.816891  s :     0.816891
      pz      :     0.014619  p :     0.069348
      px      :     0.022591
      py      :     0.032139
 27 H s       :     0.813534  s :     0.813534
      pz      :     0.024571  p :     0.057059
      px      :     0.013470
      py      :     0.019017
 28 H s       :     0.817645  s :     0.817645
      pz      :     0.020469  p :     0.060411
      px      :     0.025303
      py      :     0.014639
 29 H s       :     0.814824  s :     0.814824
      pz      :     0.018241  p :     0.070402
      px      :     0.016033
      py      :     0.036128
 30 C s       :     2.769648  s :     2.769648
      pz      :     0.978779  p :     3.012437
      px      :     1.018387
      py      :     1.015271
      dz2     :     0.089963  d :     0.402644
      dxz     :     0.079188
      dyz     :     0.087400
      dx2y2   :     0.058096
      dxy     :     0.087997
      f0      :     0.006558  f :     0.044381
      f+1     :     0.009064
      f-1     :     0.004708
      f+2     :     0.007837
      f-2     :     0.005108
      f+3     :     0.005432
      f-3     :     0.005674
 31 C s       :     2.783740  s :     2.783740
      pz      :     0.977924  p :     3.002179
      px      :     1.009443
      py      :     1.014813
      dz2     :     0.089137  d :     0.395893
      dxz     :     0.099465
      dyz     :     0.058842
      dx2y2   :     0.083093
      dxy     :     0.065356
      f0      :     0.006961  f :     0.043260
      f+1     :     0.006944
      f-1     :     0.006579
      f+2     :     0.003646
      f-2     :     0.007169
      f+3     :     0.004482
      f-3     :     0.007478
 32 C s       :     2.764456  s :     2.764456
      pz      :     0.996024  p :     3.004770
      px      :     1.001713
      py      :     1.007032
      dz2     :     0.103522  d :     0.434666
      dxz     :     0.073245
      dyz     :     0.072501
      dx2y2   :     0.076712
      dxy     :     0.108687
      f0      :     0.005961  f :     0.048384
      f+1     :     0.006549
      f-1     :     0.007772
      f+2     :     0.008945
      f-2     :     0.005474
      f+3     :     0.008847
      f-3     :     0.004836
 33 C s       :     2.778615  s :     2.778615
      pz      :     0.996715  p :     2.996625
      px      :     0.996898
      py      :     1.003013
      dz2     :     0.114806  d :     0.425241
      dxz     :     0.079702
      dyz     :     0.081105
      dx2y2   :     0.112630
      dxy     :     0.036998
      f0      :     0.007937  f :     0.045869
      f+1     :     0.006957
      f-1     :     0.007542
      f+2     :     0.006039
      f-2     :     0.008315
      f+3     :     0.002986
      f-3     :     0.006092
 34 C s       :     2.778361  s :     2.778361
      pz      :     0.989845  p :     2.999892
      px      :     1.001947
      py      :     1.008099
      dz2     :     0.059259  d :     0.416730
      dxz     :     0.098590
      dyz     :     0.108093
      dx2y2   :     0.075270
      dxy     :     0.075518
      f0      :     0.008223  f :     0.046064
      f+1     :     0.008593
      f-1     :     0.004125
      f+2     :     0.005794
      f-2     :     0.007049
      f+3     :     0.008268
      f-3     :     0.004012
 35 H s       :     0.815939  s :     0.815939
      pz      :     0.017862  p :     0.076776
      px      :     0.030324
      py      :     0.028589
 36 H s       :     0.814668  s :     0.814668
      pz      :     0.020955  p :     0.067089
      px      :     0.015673
      py      :     0.030461
 37 H s       :     0.817124  s :     0.817124
      pz      :     0.015943  p :     0.071128
      px      :     0.016365
      py      :     0.038821
 38 H s       :     0.803069  s :     0.803069
      pz      :     0.021127  p :     0.061158
      px      :     0.021041
      py      :     0.018990
 39 H s       :     0.810775  s :     0.810775
      pz      :     0.015131  p :     0.067992
      px      :     0.022549
      py      :     0.030313
 40 H s       :     0.814609  s :     0.814609
      pz      :     0.032622  p :     0.066178
      px      :     0.014520
      py      :     0.019036
 41 H s       :     0.809414  s :     0.809414
      pz      :     0.014754  p :     0.064422
      px      :     0.034060
      py      :     0.015608
 42 H s       :     0.815556  s :     0.815556
      pz      :     0.013161  p :     0.061813
      px      :     0.013230
      py      :     0.035423
 43 H s       :     0.815200  s :     0.815200
      pz      :     0.020419  p :     0.062452
      px      :     0.018399
      py      :     0.023633
 44 H s       :     0.817261  s :     0.817261
      pz      :     0.020392  p :     0.065556
      px      :     0.015002
      py      :     0.030162
 45 C s       :     2.790255  s :     2.790255
      pz      :     0.980100  p :     3.002860
      px      :     1.002621
      py      :     1.020139
      dz2     :     0.081880  d :     0.395540
      dxz     :     0.087303
      dyz     :     0.082131
      dx2y2   :     0.058460
      dxy     :     0.085766
      f0      :     0.007209  f :     0.042914
      f+1     :     0.008460
      f-1     :     0.003707
      f+2     :     0.008426
      f-2     :     0.005443
      f+3     :     0.004524
      f-3     :     0.005145
 46 C s       :     2.770692  s :     2.770692
      pz      :     1.003788  p :     3.004192
      px      :     1.000750
      py      :     0.999655
      dz2     :     0.114497  d :     0.444984
      dxz     :     0.088831
      dyz     :     0.043573
      dx2y2   :     0.102058
      dxy     :     0.096026
      f0      :     0.005130  f :     0.048467
      f+1     :     0.007830
      f-1     :     0.006469
      f+2     :     0.007215
      f-2     :     0.007054
      f+3     :     0.008006
      f-3     :     0.006763
 47 C s       :     2.785080  s :     2.785080
      pz      :     0.987716  p :     3.003177
      px      :     1.000665
      py      :     1.014796
      dz2     :     0.078303  d :     0.395108
      dxz     :     0.101088
      dyz     :     0.063154
      dx2y2   :     0.070663
      dxy     :     0.081899
      f0      :     0.006469  f :     0.042792
      f+1     :     0.008647
      f-1     :     0.004591
      f+2     :     0.005431
      f-2     :     0.005659
      f+3     :     0.006513
      f-3     :     0.005482
 48 C s       :     2.777959  s :     2.777959
      pz      :     0.982241  p :     3.002482
      px      :     1.023490
      py      :     0.996751
      dz2     :     0.086769  d :     0.430341
      dxz     :     0.104892
      dyz     :     0.067621
      dx2y2   :     0.077486
      dxy     :     0.093573
      f0      :     0.005891  f :     0.047077
      f+1     :     0.008214
      f-1     :     0.005967
      f+2     :     0.007436
      f-2     :     0.006142
      f+3     :     0.006981
      f-3     :     0.006446
 49 C s       :     2.793098  s :     2.793098
      pz      :     0.974413  p :     2.991310
      px      :     1.014117
      py      :     1.002780
      dz2     :     0.058656  d :     0.415690
      dxz     :     0.105854
      dyz     :     0.084164
      dx2y2   :     0.084986
      dxy     :     0.082030
      f0      :     0.006966  f :     0.044409
      f+1     :     0.007882
      f-1     :     0.003612
      f+2     :     0.007378
      f-2     :     0.005084
      f+3     :     0.004973
      f-3     :     0.008513
 50 H s       :     0.818370  s :     0.818370
      pz      :     0.021336  p :     0.066390
      px      :     0.015554
      py      :     0.029500
 51 H s       :     0.816480  s :     0.816480
      pz      :     0.016050  p :     0.066039
      px      :     0.027063
      py      :     0.022925
 52 H s       :     0.812992  s :     0.812992
      pz      :     0.011252  p :     0.054044
      px      :     0.013988
      py      :     0.028804
 53 H s       :     0.815710  s :     0.815710
      pz      :     0.035794  p :     0.070368
      px      :     0.015606
      py      :     0.018968
 54 H s       :     0.811371  s :     0.811371
      pz      :     0.014671  p :     0.064709
      px      :     0.016591
      py      :     0.033448
 55 H s       :     0.817564  s :     0.817564
      pz      :     0.023311  p :     0.063392
      px      :     0.022104
      py      :     0.017977
 56 H s       :     0.809200  s :     0.809200
      pz      :     0.026992  p :     0.063979
      px      :     0.017516
      py      :     0.019471
 57 H s       :     0.813739  s :     0.813739
      pz      :     0.011631  p :     0.058521
      px      :     0.015372
      py      :     0.031518
 58 H s       :     0.813150  s :     0.813150
      pz      :     0.022089  p :     0.059808
      px      :     0.013093
      py      :     0.024627
 59 H s       :     0.815094  s :     0.815094
      pz      :     0.015314  p :     0.060860
      px      :     0.014187
      py      :     0.031359
 60 C s       :     2.780846  s :     2.780846
      pz      :     1.015957  p :     3.014586
      px      :     0.992847
      py      :     1.005782
      dz2     :     0.062847  d :     0.405598
      dxz     :     0.101817
      dyz     :     0.078344
      dx2y2   :     0.102766
      dxy     :     0.059823
      f0      :     0.006234  f :     0.041644
      f+1     :     0.006079
      f-1     :     0.005217
      f+2     :     0.006543
      f-2     :     0.005191
      f+3     :     0.005092
      f-3     :     0.007287
 61 C s       :     2.775643  s :     2.775643
      pz      :     1.007284  p :     3.015914
      px      :     0.998409
      py      :     1.010221
      dz2     :     0.081131  d :     0.400010
      dxz     :     0.068361
      dyz     :     0.087466
      dx2y2   :     0.063162
      dxy     :     0.099889
      f0      :     0.005175  f :     0.043227
      f+1     :     0.005382
      f-1     :     0.007524
      f+2     :     0.005067
      f-2     :     0.007045
      f+3     :     0.006230
      f-3     :     0.006804
 62 C s       :     2.792999  s :     2.792999
      pz      :     1.015918  p :     3.000387
      px      :     0.981210
      py      :     1.003259
      dz2     :     0.081495  d :     0.374135
      dxz     :     0.071544
      dyz     :     0.053757
      dx2y2   :     0.088015
      dxy     :     0.079323
      f0      :     0.005098  f :     0.039254
      f+1     :     0.005232
      f-1     :     0.002729
      f+2     :     0.006450
      f-2     :     0.007383
      f+3     :     0.006640
      f-3     :     0.005722
 63 C s       :     2.775030  s :     2.775030
      pz      :     1.016193  p :     3.010505
      px      :     0.974114
      py      :     1.020199
      dz2     :     0.075249  d :     0.432041
      dxz     :     0.104711
      dyz     :     0.085180
      dx2y2   :     0.049549
      dxy     :     0.117352
      f0      :     0.008271  f :     0.044097
      f+1     :     0.005996
      f-1     :     0.004719
      f+2     :     0.006762
      f-2     :     0.007241
      f+3     :     0.004987
      f-3     :     0.006122
 64 C s       :     2.785145  s :     2.785145
      pz      :     1.009426  p :     2.998275
      px      :     0.984275
      py      :     1.004574
      dz2     :     0.073770  d :     0.420072
      dxz     :     0.079749
      dyz     :     0.108495
      dx2y2   :     0.074397
      dxy     :     0.083660
      f0      :     0.005876  f :     0.044602
      f+1     :     0.006637
      f-1     :     0.006276
      f+2     :     0.008813
      f-2     :     0.005584
      f+3     :     0.007516
      f-3     :     0.003901
 65 H s       :     0.806790  s :     0.806790
      pz      :     0.018326  p :     0.069126
      px      :     0.015892
      py      :     0.034908
 66 H s       :     0.818290  s :     0.818290
      pz      :     0.025938  p :     0.069184
      px      :     0.025933
      py      :     0.017313
 67 H s       :     0.813641  s :     0.813641
      pz      :     0.020296  p :     0.073756
      px      :     0.028752
      py      :     0.024708
 68 H s       :     0.812311  s :     0.812311
      pz      :     0.031393  p :     0.065193
      px      :     0.015121
      py      :     0.018678
 69 H s       :     0.811930  s :     0.811930
      pz      :     0.017665  p :     0.062364
      px      :     0.014066
      py      :     0.030632
 70 H s       :     0.819981  s :     0.819981
      pz      :     0.039382  p :     0.072762
      px      :     0.016844
      py      :     0.016536
 71 H s       :     0.814453  s :     0.814453
      pz      :     0.015624  p :     0.062130
      px      :     0.025625
      py      :     0.020881
 72 H s       :     0.813719  s :     0.813719
      pz      :     0.021541  p :     0.068849
      px      :     0.023171
      py      :     0.024137
 73 H s       :     0.812634  s :     0.812634
      pz      :     0.024617  p :     0.060209
      px      :     0.014833
      py      :     0.020759
 74 H s       :     0.811444  s :     0.811444
      pz      :     0.014885  p :     0.061943
      px      :     0.016765
      py      :     0.030293
 75 C s       :     2.767692  s :     2.767692
      pz      :     0.988306  p :     2.996448
      px      :     1.006638
      py      :     1.001504
      dz2     :     0.102831  d :     0.447557
      dxz     :     0.090515
      dyz     :     0.059813
      dx2y2   :     0.108861
      dxy     :     0.085537
      f0      :     0.003851  f :     0.049480
      f+1     :     0.008698
      f-1     :     0.006761
      f+2     :     0.007767
      f-2     :     0.006905
      f+3     :     0.007081
      f-3     :     0.008416
 76 C s       :     2.781681  s :     2.781681
      pz      :     1.003248  p :     2.994365
      px      :     0.988433
      py      :     1.002684
      dz2     :     0.068712  d :     0.433821
      dxz     :     0.119297
      dyz     :     0.089012
      dx2y2   :     0.052872
      dxy     :     0.103929
      f0      :     0.007903  f :     0.048241
      f+1     :     0.007870
      f-1     :     0.005096
      f+2     :     0.007605
      f-2     :     0.007287
      f+3     :     0.006135
      f-3     :     0.006346
 77 C s       :     2.789543  s :     2.789543
      pz      :     1.001346  p :     2.994433
      px      :     0.987202
      py      :     1.005885
      dz2     :     0.093299  d :     0.420735
      dxz     :     0.098151
      dyz     :     0.047664
      dx2y2   :     0.110294
      dxy     :     0.071327
      f0      :     0.004469  f :     0.044303
      f+1     :     0.007808
      f-1     :     0.005698
      f+2     :     0.006461
      f-2     :     0.006777
      f+3     :     0.005557
      f-3     :     0.007533
 78 C s       :     2.792946  s :     2.792946
      pz      :     1.007902  p :     2.989528
      px      :     0.977845
      py      :     1.003781
      dz2     :     0.089544  d :     0.409569
      dxz     :     0.064608
      dyz     :     0.096969
      dx2y2   :     0.059839
      dxy     :     0.098608
      f0      :     0.005734  f :     0.043477
      f+1     :     0.006772
      f-1     :     0.006920
      f+2     :     0.007755
      f-2     :     0.004971
      f+3     :     0.006452
      f-3     :     0.004873
 79 C s       :     2.765305  s :     2.765305
      pz      :     1.007707  p :     3.014042
      px      :     1.001895
      py      :     1.004440
      dz2     :     0.086563  d :     0.443636
      dxz     :     0.116035
      dyz     :     0.078529
      dx2y2   :     0.079034
      dxy     :     0.083475
      f0      :     0.008284  f :     0.049921
      f+1     :     0.009148
      f-1     :     0.005292
      f+2     :     0.006141
      f-2     :     0.008981
      f+3     :     0.005997
      f-3     :     0.006079
 80 H s       :     0.803835  s :     0.803835
      pz      :     0.014325  p :     0.067376
      px      :     0.016319
      py      :     0.036732
 81 H s       :     0.812489  s :     0.812489
      pz      :     0.030678  p :     0.058144
      px      :     0.011768
      py      :     0.015697
 82 H s       :     0.810901  s :     0.810901
      pz      :     0.023428  p :     0.060449
      px      :     0.019507
      py      :     0.017514
 83 H s       :     0.814407  s :     0.814407
      pz      :     0.015287  p :     0.053520
      px      :     0.017583
      py      :     0.020651
 84 H s       :     0.815861  s :     0.815861
      pz      :     0.013994  p :     0.062114
      px      :     0.012472
      py      :     0.035648
 85 H s       :     0.814807  s :     0.814807
      pz      :     0.028757  p :     0.057129
      px      :     0.016691
      py      :     0.011680
 86 H s       :     0.815861  s :     0.815861
      pz      :     0.011452  p :     0.056659
      px      :     0.022334
      py      :     0.022873
 87 H s       :     0.812799  s :     0.812799
      pz      :     0.027690  p :     0.062041
      px      :     0.013023
      py      :     0.021327
 88 H s       :     0.810468  s :     0.810468
      pz      :     0.023811  p :     0.062434
      px      :     0.022070
      py      :     0.016553
 89 H s       :     0.811954  s :     0.811954
      pz      :     0.015427  p :     0.065000
      px      :     0.016360
      py      :     0.033213


                      *****************************
                      * 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      6.1722     6.0000    -0.1722     3.9900     3.6705     0.3194
  1 C      6.1657     6.0000    -0.1657     3.9928     3.6744     0.3184
  2 C      6.1784     6.0000    -0.1784     4.0000     3.6738     0.3262
  3 C      6.1908     6.0000    -0.1908     4.0135     3.6898     0.3237
  4 C      6.1690     6.0000    -0.1690     4.0003     3.6733     0.3270
  5 H      0.9232     1.0000     0.0768     0.9889     0.9363     0.0526
  6 H      0.8991     1.0000     0.1009     0.9809     0.9301     0.0508
  7 H      0.9169     1.0000     0.0831     0.9916     0.9395     0.0520
  8 H      0.9281     1.0000     0.0719     0.9845     0.9308     0.0537
  9 H      0.9035     1.0000     0.0965     0.9786     0.9252     0.0534
 10 H      0.9203     1.0000     0.0797     0.9785     0.9226     0.0559
 11 H      0.8936     1.0000     0.1064     0.9845     0.9342     0.0503
 12 H      0.9185     1.0000     0.0815     0.9821     0.9281     0.0540
 13 H      0.9085     1.0000     0.0915     0.9840     0.9325     0.0515
 14 H      0.9103     1.0000     0.0897     0.9832     0.9315     0.0517
 15 C      6.1559     6.0000    -0.1559     4.0418     3.7132     0.3285
 16 C      6.1853     6.0000    -0.1853     4.0137     3.6815     0.3321
 17 C      6.2122     6.0000    -0.2122     4.0116     3.6767     0.3348
 18 C      6.1462     6.0000    -0.1462     3.9792     3.6485     0.3307
 19 C      6.1969     6.0000    -0.1969     4.0212     3.6874     0.3338
 20 H      0.9022     1.0000     0.0978     0.9898     0.9386     0.0512
 21 H      0.9112     1.0000     0.0888     0.9856     0.9329     0.0528
 22 H      0.9117     1.0000     0.0883     0.9841     0.9305     0.0536
 23 H      0.8933     1.0000     0.1067     0.9818     0.9324     0.0494
 24 H      0.8739     1.0000     0.1261     0.9726     0.9227     0.0500
 25 H      0.9262     1.0000     0.0738     0.9891     0.9365     0.0526
 26 H      0.9155     1.0000     0.0845     0.9942     0.9431     0.0511
 27 H      0.9383     1.0000     0.0617     0.9880     0.9294     0.0586
 28 H      0.9123     1.0000     0.0877     0.9822     0.9278     0.0544
 29 H      0.9154     1.0000     0.0846     0.9938     0.9420     0.0518
 30 C      6.1430     6.0000    -0.1430     3.9874     3.6700     0.3174
 31 C      6.1188     6.0000    -0.1188     3.9980     3.6749     0.3230
 32 C      6.1640     6.0000    -0.1640     4.0041     3.6888     0.3153
 33 C      6.1696     6.0000    -0.1696     4.0059     3.6841     0.3218
 34 C      6.1935     6.0000    -0.1935     4.0121     3.6904     0.3217
 35 H      0.9287     1.0000     0.0713     1.0004     0.9493     0.0511
 36 H      0.9169     1.0000     0.0831     0.9875     0.9369     0.0507
 37 H      0.9134     1.0000     0.0866     0.9928     0.9439     0.0489
 38 H      0.9630     1.0000     0.0370     1.0211     0.9626     0.0585
 39 H      0.9215     1.0000     0.0785     0.9847     0.9341     0.0506
 40 H      0.9079     1.0000     0.0921     0.9850     0.9348     0.0502
 41 H      0.9268     1.0000     0.0732     0.9889     0.9358     0.0532
 42 H      0.9100     1.0000     0.0900     0.9833     0.9310     0.0523
 43 H      0.9193     1.0000     0.0807     0.9834     0.9307     0.0527
 44 H      0.9108     1.0000     0.0892     0.9885     0.9379     0.0507
 45 C      6.1661     6.0000    -0.1661     3.9867     3.6590     0.3277
 46 C      6.1829     6.0000    -0.1829     3.9562     3.6309     0.3254
 47 C      6.1856     6.0000    -0.1856     4.0287     3.7029     0.3258
 48 C      6.1571     6.0000    -0.1571     3.9902     3.6686     0.3217
 49 C      6.1890     6.0000    -0.1890     4.0109     3.6820     0.3289
 50 H      0.9249     1.0000     0.0751     0.9908     0.9376     0.0532
 51 H      0.9097     1.0000     0.0903     0.9870     0.9362     0.0508
 52 H      0.9126     1.0000     0.0874     0.9791     0.9223     0.0567
 53 H      0.9198     1.0000     0.0802     0.9883     0.9369     0.0514
 54 H      0.9057     1.0000     0.0943     0.9856     0.9342     0.0514
 55 H      0.9030     1.0000     0.0970     0.9844     0.9325     0.0518
 56 H      0.9153     1.0000     0.0847     0.9843     0.9322     0.0521
 57 H      0.9062     1.0000     0.0938     0.9831     0.9292     0.0539
 58 H      0.9152     1.0000     0.0848     0.9833     0.9295     0.0538
 59 H      0.9055     1.0000     0.0945     0.9845     0.9316     0.0529
 60 C      6.1742     6.0000    -0.1742     4.0169     3.6763     0.3406
 61 C      6.1671     6.0000    -0.1671     3.9773     3.6530     0.3243
 62 C      6.1717     6.0000    -0.1717     4.0389     3.7114     0.3275
 63 C      6.1966     6.0000    -0.1966     4.0203     3.6940     0.3263
 64 C      6.1342     6.0000    -0.1342     3.9896     3.6636     0.3259
 65 H      0.9832     1.0000     0.0168     1.0162     0.9605     0.0558
 66 H      0.9166     1.0000     0.0834     0.9966     0.9456     0.0510
 67 H      0.9161     1.0000     0.0839     0.9854     0.9362     0.0492
 68 H      0.9136     1.0000     0.0864     0.9792     0.9255     0.0537
 69 H      0.9187     1.0000     0.0813     0.9881     0.9347     0.0534
 70 H      0.8879     1.0000     0.1121     0.9843     0.9365     0.0478
 71 H      0.8999     1.0000     0.1001     0.9802     0.9274     0.0528
 72 H      0.9137     1.0000     0.0863     0.9812     0.9287     0.0525
 73 H      0.9231     1.0000     0.0769     0.9847     0.9304     0.0543
 74 H      0.8889     1.0000     0.1111     0.9805     0.9288     0.0517
 75 C      6.1330     6.0000    -0.1330     3.9580     3.6353     0.3227
 76 C      6.1899     6.0000    -0.1899     4.0182     3.6950     0.3232
 77 C      6.1698     6.0000    -0.1698     4.0003     3.6748     0.3255
 78 C      6.1671     6.0000    -0.1671     4.0095     3.6820     0.3274
 79 C      6.1952     6.0000    -0.1952     3.9632     3.6420     0.3212
 80 H      0.9332     1.0000     0.0668     0.9999     0.9462     0.0537
 81 H      0.9173     1.0000     0.0827     0.9829     0.9289     0.0540
 82 H      0.8989     1.0000     0.1011     0.9854     0.9329     0.0525
 83 H      0.9195     1.0000     0.0805     0.9804     0.9241     0.0563
 84 H      0.9077     1.0000     0.0923     0.9843     0.9315     0.0529
 85 H      0.9136     1.0000     0.0864     0.9831     0.9280     0.0552
 86 H      0.9019     1.0000     0.0981     0.9835     0.9292     0.0544
 87 H      0.9116     1.0000     0.0884     0.9836     0.9304     0.0532
 88 H      0.9172     1.0000     0.0828     0.9836     0.9307     0.0529
 89 H      0.9183     1.0000     0.0817     0.9824     0.9291     0.0533

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9007 B(  0-C ,  4-C ) :   0.9010 B(  0-C ,  5-H ) :   0.9626 
B(  0-C ,  6-H ) :   0.9433 B(  1-C ,  2-C ) :   0.9046 B(  1-C ,  7-H ) :   0.9500 
B(  1-C ,  8-H ) :   0.9570 B(  2-C ,  3-C ) :   0.9103 B(  2-C ,  9-H ) :   0.9447 
B(  2-C , 10-H ) :   0.9529 B(  3-C ,  4-C ) :   0.9056 B(  3-C , 11-H ) :   0.9454 
B(  3-C , 12-H ) :   0.9571 B(  4-C , 13-H ) :   0.9494 B(  4-C , 14-H ) :   0.9530 
B( 15-C , 16-C ) :   0.9216 B( 15-C , 19-C ) :   0.9041 B( 15-C , 20-H ) :   0.9566 
B( 15-C , 21-H ) :   0.9505 B( 16-C , 17-C ) :   0.8982 B( 16-C , 22-H ) :   0.9579 
B( 16-C , 23-H ) :   0.9489 B( 17-C , 18-C ) :   0.9066 B( 17-C , 24-H ) :   0.9442 
B( 17-C , 25-H ) :   0.9567 B( 18-C , 19-C ) :   0.9084 B( 18-C , 26-H ) :   0.9457 
B( 18-C , 27-H ) :   0.9540 B( 19-C , 28-H ) :   0.9497 B( 19-C , 29-H ) :   0.9541 
B( 30-C , 31-C ) :   0.9052 B( 30-C , 34-C ) :   0.8947 B( 30-C , 35-H ) :   0.9564 
B( 30-C , 36-H ) :   0.9497 B( 31-C , 32-C ) :   0.9020 B( 31-C , 37-H ) :   0.9556 
B( 31-C , 38-H ) :   0.9563 B( 32-C , 33-C ) :   0.9094 B( 32-C , 39-H ) :   0.9613 
B( 32-C , 40-H ) :   0.9457 B( 33-C , 34-C ) :   0.9152 B( 33-C , 41-H ) :   0.9512 
B( 33-C , 42-H ) :   0.9435 B( 34-C , 43-H ) :   0.9540 B( 34-C , 44-H ) :   0.9518 
B( 45-C , 46-C ) :   0.8872 B( 45-C , 49-C ) :   0.9070 B( 45-C , 50-H ) :   0.9488 
B( 45-C , 51-H ) :   0.9533 B( 46-C , 47-C ) :   0.9003 B( 46-C , 52-H ) :   0.9449 
B( 46-C , 53-H ) :   0.9574 B( 47-C , 48-C ) :   0.9102 B( 47-C , 54-H ) :   0.9512 
B( 47-C , 55-H ) :   0.9476 B( 48-C , 49-C ) :   0.9133 B( 48-C , 56-H ) :   0.9508 
B( 48-C , 57-H ) :   0.9386 B( 49-C , 58-H ) :   0.9519 B( 49-C , 59-H ) :   0.9411 
B( 60-C , 61-C ) :   0.8995 B( 60-C , 64-C ) :   0.8882 B( 60-C , 65-H ) :   0.9778 
B( 60-C , 66-H ) :   0.9522 B( 61-C , 62-C ) :   0.9099 B( 61-C , 67-H ) :   0.9562 
B( 61-C , 68-H ) :   0.9425 B( 62-C , 63-C ) :   0.9121 B( 62-C , 69-H ) :   0.9522 
B( 62-C , 70-H ) :   0.9498 B( 63-C , 64-C ) :   0.9214 B( 63-C , 71-H ) :   0.9499 
B( 63-C , 72-H ) :   0.9527 B( 64-C , 73-H ) :   0.9483 B( 64-C , 74-H ) :   0.9424 
B( 75-C , 76-C ) :   0.9089 B( 75-C , 79-C ) :   0.8904 B( 75-C , 80-H ) :   0.9564 
B( 75-C , 81-H ) :   0.9453 B( 76-C , 77-C ) :   0.9154 B( 76-C , 82-H ) :   0.9461 
B( 76-C , 83-H ) :   0.9471 B( 77-C , 78-C ) :   0.9174 B( 77-C , 84-H ) :   0.9440 
B( 77-C , 85-H ) :   0.9495 B( 78-C , 79-C ) :   0.8981 B( 78-C , 86-H ) :   0.9430 
B( 78-C , 87-H ) :   0.9523 B( 79-C , 88-H ) :   0.9496 B( 79-C , 89-H ) :   0.9518 



                *******************************************
                * 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 :   -0.226206
   1 C :   -0.217687
   2 C :   -0.228173
   3 C :   -0.235991
   4 C :   -0.219037
   5 H :    0.106919
   6 H :    0.123500
   7 H :    0.109815
   8 H :    0.098663
   9 H :    0.119708
  10 H :    0.107000
  11 H :    0.127534
  12 H :    0.107728
  13 H :    0.114127
  14 H :    0.113954
  15 C :   -0.213082
  16 C :   -0.240866
  17 C :   -0.247229
  18 C :   -0.208168
  19 C :   -0.241004
  20 H :    0.118230
  21 H :    0.113035
  22 H :    0.114300
  23 H :    0.130389
  24 H :    0.145909
  25 H :    0.102574
  26 H :    0.113567
  27 H :    0.089483
  28 H :    0.112360
  29 H :    0.109652
  30 C :   -0.203781
  31 C :   -0.181021
  32 C :   -0.214158
  33 C :   -0.215857
  34 C :   -0.236723
  35 H :    0.101314
  36 H :    0.108871
  37 H :    0.109406
  38 H :    0.077679
  39 H :    0.103999
  40 H :    0.115445
  41 H :    0.101059
  42 H :    0.112243
  43 H :    0.104973
  44 H :    0.113161
  45 C :   -0.215812
  46 C :   -0.229328
  47 C :   -0.230774
  48 C :   -0.209626
  49 C :   -0.229872
  50 H :    0.101196
  51 H :    0.113407
  52 H :    0.109634
  53 H :    0.109339
  54 H :    0.115972
  55 H :    0.118234
  56 H :    0.109315
  57 H :    0.117109
  58 H :    0.107512
  59 H :    0.116900
  60 C :   -0.241654
  61 C :   -0.212626
  62 C :   -0.217140
  63 C :   -0.244495
  64 C :   -0.181427
  65 H :    0.064975
  66 H :    0.111694
  67 H :    0.109282
  68 H :    0.106147
  69 H :    0.105971
  70 H :    0.131297
  71 H :    0.122448
  72 H :    0.111517
  73 H :    0.099868
  74 H :    0.131519
  75 C :   -0.198957
  76 C :   -0.226373
  77 C :   -0.223385
  78 C :   -0.212822
  79 C :   -0.249245
  80 H :    0.100246
  81 H :    0.108037
  82 H :    0.122035
  83 H :    0.104571
  84 H :    0.115080
  85 H :    0.111522
  86 H :    0.119237
  87 H :    0.111907
  88 H :    0.110927
  89 H :    0.109026
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.266785
   1 C :   -0.271399
   2 C :   -0.275574
   3 C :   -0.257908
   4 C :   -0.243491
   5 H :    0.127801
   6 H :    0.132096
   7 H :    0.130985
   8 H :    0.132316
   9 H :    0.133530
  10 H :    0.141383
  11 H :    0.125797
  12 H :    0.135754
  13 H :    0.126488
  14 H :    0.126287
  15 C :   -0.246482
  16 C :   -0.257772
  17 C :   -0.255327
  18 C :   -0.270280
  19 C :   -0.260035
  20 H :    0.121328
  21 H :    0.135111
  22 H :    0.133331
  23 H :    0.118362
  24 H :    0.129718
  25 H :    0.128343
  26 H :    0.122297
  27 H :    0.141001
  28 H :    0.132803
  29 H :    0.123073
  30 C :   -0.248169
  31 C :   -0.244432
  32 C :   -0.271505
  33 C :   -0.265753
  34 C :   -0.260325
  35 H :    0.115056
  36 H :    0.127961
  37 H :    0.120257
  38 H :    0.146080
  39 H :    0.130441
  40 H :    0.128958
  41 H :    0.136689
  42 H :    0.132790
  43 H :    0.132607
  44 H :    0.126877
  45 C :   -0.250941
  46 C :   -0.288698
  47 C :   -0.246343
  48 C :   -0.278076
  49 C :   -0.264116
  50 H :    0.124102
  51 H :    0.126428
  52 H :    0.145379
  53 H :    0.122975
  54 H :    0.133472
  55 H :    0.128161
  56 H :    0.136859
  57 H :    0.138113
  58 H :    0.137186
  59 H :    0.134518
  60 C :   -0.262284
  61 C :   -0.253883
  62 C :   -0.225453
  63 C :   -0.280959
  64 C :   -0.267683
  65 H :    0.133560
  66 H :    0.121839
  67 H :    0.120734
  68 H :    0.131459
  69 H :    0.136226
  70 H :    0.115216
  71 H :    0.134565
  72 H :    0.127035
  73 H :    0.137734
  74 H :    0.136382
  75 C :   -0.281866
  76 C :   -0.278666
  77 C :   -0.269631
  78 C :   -0.255956
  79 C :   -0.293515
  80 H :    0.138328
  81 H :    0.140265
  82 H :    0.138712
  83 H :    0.143949
  84 H :    0.131903
  85 H :    0.139437
  86 H :    0.138792
  87 H :    0.135066
  88 H :    0.137330
  89 H :    0.132065

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.771601  s :     2.771601
      pz      :     1.010914  p :     3.035514
      px      :     1.013844
      py      :     1.010756
      dz2     :     0.091834  d :     0.413142
      dxz     :     0.087994
      dyz     :     0.052709
      dx2y2   :     0.088155
      dxy     :     0.092449
      f0      :     0.004867  f :     0.046528
      f+1     :     0.008162
      f-1     :     0.005349
      f+2     :     0.006981
      f-2     :     0.007206
      f+3     :     0.007698
      f-3     :     0.006265
  1 C s       :     2.770625  s :     2.770625
      pz      :     1.007828  p :     3.030272
      px      :     1.011297
      py      :     1.011147
      dz2     :     0.093860  d :     0.423235
      dxz     :     0.050295
      dyz     :     0.110179
      dx2y2   :     0.101719
      dxy     :     0.067181
      f0      :     0.005921  f :     0.047268
      f+1     :     0.006890
      f-1     :     0.007803
      f+2     :     0.005240
      f-2     :     0.007993
      f+3     :     0.006151
      f-3     :     0.007271
  2 C s       :     2.788631  s :     2.788631
      pz      :     1.009446  p :     3.017141
      px      :     1.009227
      py      :     0.998468
      dz2     :     0.079533  d :     0.423622
      dxz     :     0.112564
      dyz     :     0.059858
      dx2y2   :     0.106693
      dxy     :     0.064973
      f0      :     0.007325  f :     0.046180
      f+1     :     0.006747
      f-1     :     0.006137
      f+2     :     0.006636
      f-2     :     0.005310
      f+3     :     0.007230
      f-3     :     0.006796
  3 C s       :     2.791323  s :     2.791323
      pz      :     1.020425  p :     3.032025
      px      :     1.014694
      py      :     0.996907
      dz2     :     0.092363  d :     0.391801
      dxz     :     0.059834
      dyz     :     0.059088
      dx2y2   :     0.080045
      dxy     :     0.100471
      f0      :     0.005344  f :     0.042759
      f+1     :     0.003532
      f-1     :     0.004352
      f+2     :     0.007574
      f-2     :     0.008450
      f+3     :     0.007139
      f-3     :     0.006368
  4 C s       :     2.795718  s :     2.795718
      pz      :     1.007070  p :     3.022556
      px      :     1.014667
      py      :     1.000820
      dz2     :     0.064902  d :     0.384293
      dxz     :     0.073520
      dyz     :     0.101557
      dx2y2   :     0.092809
      dxy     :     0.051505
      f0      :     0.007145  f :     0.040924
      f+1     :     0.004631
      f-1     :     0.005898
      f+2     :     0.006146
      f-2     :     0.006006
      f+3     :     0.006026
      f-3     :     0.005072
  5 H s       :     0.802461  s :     0.802461
      pz      :     0.032903  p :     0.069738
      px      :     0.021006
      py      :     0.015830
  6 H s       :     0.802057  s :     0.802057
      pz      :     0.015013  p :     0.065847
      px      :     0.018788
      py      :     0.032046
  7 H s       :     0.802979  s :     0.802979
      pz      :     0.014818  p :     0.066036
      px      :     0.036013
      py      :     0.015206
  8 H s       :     0.801241  s :     0.801241
      pz      :     0.029757  p :     0.066443
      px      :     0.015609
      py      :     0.021077
  9 H s       :     0.805921  s :     0.805921
      pz      :     0.022639  p :     0.060549
      px      :     0.024544
      py      :     0.013367
 10 H s       :     0.800663  s :     0.800663
      pz      :     0.013950  p :     0.057954
      px      :     0.013010
      py      :     0.030994
 11 H s       :     0.806066  s :     0.806066
      pz      :     0.038093  p :     0.068137
      px      :     0.015351
      py      :     0.014693
 12 H s       :     0.799504  s :     0.799504
      pz      :     0.017589  p :     0.064742
      px      :     0.024794
      py      :     0.022359
 13 H s       :     0.806309  s :     0.806309
      pz      :     0.025066  p :     0.067203
      px      :     0.014802
      py      :     0.027334
 14 H s       :     0.807642  s :     0.807642
      pz      :     0.018042  p :     0.066072
      px      :     0.033341
      py      :     0.014690
 15 C s       :     2.801860  s :     2.801860
      pz      :     1.007729  p :     3.032780
      px      :     0.992848
      py      :     1.032203
      dz2     :     0.068310  d :     0.372117
      dxz     :     0.080192
      dyz     :     0.078328
      dx2y2   :     0.075615
      dxy     :     0.069672
      f0      :     0.004417  f :     0.039725
      f+1     :     0.007227
      f-1     :     0.005383
      f+2     :     0.006499
      f-2     :     0.005257
      f+3     :     0.006757
      f-3     :     0.004184
 16 C s       :     2.802562  s :     2.802562
      pz      :     0.995408  p :     3.039682
      px      :     1.010030
      py      :     1.034244
      dz2     :     0.084890  d :     0.376373
      dxz     :     0.078301
      dyz     :     0.076953
      dx2y2   :     0.077363
      dxy     :     0.058867
      f0      :     0.006954  f :     0.039156
      f+1     :     0.007426
      f-1     :     0.003999
      f+2     :     0.007545
      f-2     :     0.004934
      f+3     :     0.002920
      f-3     :     0.005379
 17 C s       :     2.801549  s :     2.801549
      pz      :     1.001392  p :     3.038787
      px      :     1.000426
      py      :     1.036969
      dz2     :     0.057106  d :     0.374839
      dxz     :     0.089264
      dyz     :     0.087788
      dx2y2   :     0.077828
      dxy     :     0.062853
      f0      :     0.006757  f :     0.040152
      f+1     :     0.006432
      f-1     :     0.003643
      f+2     :     0.005739
      f-2     :     0.006257
      f+3     :     0.004543
      f-3     :     0.006781
 18 C s       :     2.792503  s :     2.792503
      pz      :     1.002790  p :     3.029893
      px      :     1.006062
      py      :     1.021041
      dz2     :     0.083924  d :     0.404105
      dxz     :     0.081448
      dyz     :     0.077738
      dx2y2   :     0.063288
      dxy     :     0.097707
      f0      :     0.005625  f :     0.043780
      f+1     :     0.007420
      f-1     :     0.005906
      f+2     :     0.007828
      f-2     :     0.005011
      f+3     :     0.007362
      f-3     :     0.004627
 19 C s       :     2.797273  s :     2.797273
      pz      :     1.004831  p :     3.034567
      px      :     0.995159
      py      :     1.034576
      dz2     :     0.075704  d :     0.386992
      dxz     :     0.106984
      dyz     :     0.067954
      dx2y2   :     0.084755
      dxy     :     0.051595
      f0      :     0.008072  f :     0.041203
      f+1     :     0.006281
      f-1     :     0.005006
      f+2     :     0.005312
      f-2     :     0.007243
      f+3     :     0.004095
      f-3     :     0.005194
 20 H s       :     0.809364  s :     0.809364
      pz      :     0.017347  p :     0.069308
      px      :     0.017757
      py      :     0.034205
 21 H s       :     0.801125  s :     0.801125
      pz      :     0.027977  p :     0.063764
      px      :     0.014450
      py      :     0.021337
 22 H s       :     0.802026  s :     0.802026
      pz      :     0.018012  p :     0.064643
      px      :     0.014427
      py      :     0.032205
 23 H s       :     0.809992  s :     0.809992
      pz      :     0.016090  p :     0.071646
      px      :     0.036144
      py      :     0.019412
 24 H s       :     0.803286  s :     0.803286
      pz      :     0.019474  p :     0.066996
      px      :     0.014021
      py      :     0.033501
 25 H s       :     0.800533  s :     0.800533
      pz      :     0.024374  p :     0.071125
      px      :     0.018775
      py      :     0.027976
 26 H s       :     0.807070  s :     0.807070
      pz      :     0.015352  p :     0.070634
      px      :     0.023060
      py      :     0.032222
 27 H s       :     0.800667  s :     0.800667
      pz      :     0.024871  p :     0.058332
      px      :     0.014135
      py      :     0.019327
 28 H s       :     0.805472  s :     0.805472
      pz      :     0.020917  p :     0.061725
      px      :     0.025635
      py      :     0.015173
 29 H s       :     0.805301  s :     0.805301
      pz      :     0.018770  p :     0.071625
      px      :     0.016703
      py      :     0.036152
 30 C s       :     2.775567  s :     2.775567
      pz      :     0.983615  p :     3.036053
      px      :     1.025990
      py      :     1.026449
      dz2     :     0.087111  d :     0.392453
      dxz     :     0.079075
      dyz     :     0.084953
      dx2y2   :     0.057084
      dxy     :     0.084231
      f0      :     0.006447  f :     0.044095
      f+1     :     0.009162
      f-1     :     0.004696
      f+2     :     0.007725
      f-2     :     0.005082
      f+3     :     0.005488
      f-3     :     0.005495
 31 C s       :     2.790116  s :     2.790116
      pz      :     0.983193  p :     3.025696
      px      :     1.016008
      py      :     1.026495
      dz2     :     0.086182  d :     0.385598
      dxz     :     0.097992
      dyz     :     0.057898
      dx2y2   :     0.079306
      dxy     :     0.064220
      f0      :     0.006941  f :     0.043022
      f+1     :     0.006970
      f-1     :     0.006528
      f+2     :     0.003691
      f-2     :     0.007070
      f+3     :     0.004529
      f-3     :     0.007290
 32 C s       :     2.770094  s :     2.770094
      pz      :     1.004501  p :     3.028775
      px      :     1.007142
      py      :     1.017132
      dz2     :     0.100655  d :     0.424523
      dxz     :     0.073835
      dyz     :     0.068578
      dx2y2   :     0.075455
      dxy     :     0.106001
      f0      :     0.005992  f :     0.048113
      f+1     :     0.006539
      f-1     :     0.007555
      f+2     :     0.008946
      f-2     :     0.005543
      f+3     :     0.008723
      f-3     :     0.004817
 33 C s       :     2.784447  s :     2.784447
      pz      :     0.998496  p :     3.020186
      px      :     1.007693
      py      :     1.013997
      dz2     :     0.112607  d :     0.415541
      dxz     :     0.078959
      dyz     :     0.079797
      dx2y2   :     0.107616
      dxy     :     0.036561
      f0      :     0.007967  f :     0.045578
      f+1     :     0.006869
      f-1     :     0.007466
      f+2     :     0.006040
      f-2     :     0.008390
      f+3     :     0.002951
      f-3     :     0.005895
 34 C s       :     2.784090  s :     2.784090
      pz      :     0.996971  p :     3.023666
      px      :     1.006603
      py      :     1.020092
      dz2     :     0.059087  d :     0.406741
      dxz     :     0.095994
      dyz     :     0.103887
      dx2y2   :     0.074421
      dxy     :     0.073351
      f0      :     0.008251  f :     0.045828
      f+1     :     0.008610
      f-1     :     0.004108
      f+2     :     0.005716
      f-2     :     0.006931
      f+3     :     0.008229
      f-3     :     0.003983
 35 H s       :     0.806835  s :     0.806835
      pz      :     0.018586  p :     0.078109
      px      :     0.030688
      py      :     0.028836
 36 H s       :     0.803585  s :     0.803585
      pz      :     0.021405  p :     0.068454
      px      :     0.016377
      py      :     0.030673
 37 H s       :     0.807317  s :     0.807317
      pz      :     0.016621  p :     0.072426
      px      :     0.017081
      py      :     0.038724
 38 H s       :     0.791646  s :     0.791646
      pz      :     0.021430  p :     0.062274
      px      :     0.021516
      py      :     0.019328
 39 H s       :     0.800172  s :     0.800172
      pz      :     0.015834  p :     0.069387
      px      :     0.023036
      py      :     0.030517
 40 H s       :     0.803500  s :     0.803500
      pz      :     0.032816  p :     0.067542
      px      :     0.015212
      py      :     0.019514
 41 H s       :     0.797547  s :     0.797547
      pz      :     0.015376  p :     0.065765
      px      :     0.034270
      py      :     0.016118
 42 H s       :     0.804240  s :     0.804240
      pz      :     0.013717  p :     0.062971
      px      :     0.013841
      py      :     0.035413
 43 H s       :     0.803690  s :     0.803690
      pz      :     0.020889  p :     0.063703
      px      :     0.018901
      py      :     0.023913
 44 H s       :     0.806329  s :     0.806329
      pz      :     0.020898  p :     0.066793
      px      :     0.015603
      py      :     0.030292
 45 C s       :     2.796774  s :     2.796774
      pz      :     0.984447  p :     3.026312
      px      :     1.010030
      py      :     1.031835
      dz2     :     0.081267  d :     0.385204
      dxz     :     0.084364
      dyz     :     0.079619
      dx2y2   :     0.057759
      dxy     :     0.082195
      f0      :     0.007155  f :     0.042651
      f+1     :     0.008465
      f-1     :     0.003709
      f+2     :     0.008462
      f-2     :     0.005329
      f+3     :     0.004513
      f-3     :     0.005019
 46 C s       :     2.776302  s :     2.776302
      pz      :     1.012815  p :     3.029383
      px      :     1.001200
      py      :     1.015369
      dz2     :     0.110668  d :     0.434893
      dxz     :     0.088474
      dyz     :     0.041860
      dx2y2   :     0.098902
      dxy     :     0.094990
      f0      :     0.004981  f :     0.048120
      f+1     :     0.007930
      f-1     :     0.006251
      f+2     :     0.007262
      f-2     :     0.007062
      f+3     :     0.007884
      f-3     :     0.006750
 47 C s       :     2.791600  s :     2.791600
      pz      :     0.993876  p :     3.027162
      px      :     1.006768
      py      :     1.026518
      dz2     :     0.077212  d :     0.385000
      dxz     :     0.099293
      dyz     :     0.060199
      dx2y2   :     0.067556
      dxy     :     0.080741
      f0      :     0.006476  f :     0.042581
      f+1     :     0.008684
      f-1     :     0.004484
      f+2     :     0.005360
      f-2     :     0.005646
      f+3     :     0.006406
      f-3     :     0.005525
 48 C s       :     2.783849  s :     2.783849
      pz      :     0.988661  p :     3.027502
      px      :     1.029261
      py      :     1.009580
      dz2     :     0.085003  d :     0.419922
      dxz     :     0.103535
      dyz     :     0.064584
      dx2y2   :     0.074081
      dxy     :     0.092719
      f0      :     0.005935  f :     0.046804
      f+1     :     0.008198
      f-1     :     0.005807
      f+2     :     0.007452
      f-2     :     0.006052
      f+3     :     0.006777
      f-3     :     0.006583
 49 C s       :     2.799339  s :     2.799339
      pz      :     0.982599  p :     3.015173
      px      :     1.015651
      py      :     1.016922
      dz2     :     0.057577  d :     0.405457
      dxz     :     0.104038
      dyz     :     0.080557
      dx2y2   :     0.080464
      dxy     :     0.082821
      f0      :     0.007022  f :     0.044147
      f+1     :     0.007872
      f-1     :     0.003555
      f+2     :     0.007241
      f-2     :     0.005042
      f+3     :     0.004867
      f-3     :     0.008549
 50 H s       :     0.808355  s :     0.808355
      pz      :     0.021661  p :     0.067544
      px      :     0.016209
      py      :     0.029673
 51 H s       :     0.806364  s :     0.806364
      pz      :     0.016562  p :     0.067208
      px      :     0.027467
      py      :     0.023179
 52 H s       :     0.799394  s :     0.799394
      pz      :     0.011785  p :     0.055227
      px      :     0.014368
      py      :     0.029074
 53 H s       :     0.805244  s :     0.805244
      pz      :     0.035878  p :     0.071781
      px      :     0.016298
      py      :     0.019605
 54 H s       :     0.800633  s :     0.800633
      pz      :     0.015276  p :     0.065895
      px      :     0.017189
      py      :     0.033430
 55 H s       :     0.807374  s :     0.807374
      pz      :     0.023602  p :     0.064465
      px      :     0.022403
      py      :     0.018460
 56 H s       :     0.797875  s :     0.797875
      pz      :     0.027211  p :     0.065266
      px      :     0.018169
      py      :     0.019887
 57 H s       :     0.802254  s :     0.802254
      pz      :     0.012210  p :     0.059633
      px      :     0.015905
      py      :     0.031519
 58 H s       :     0.801947  s :     0.801947
      pz      :     0.022388  p :     0.060867
      px      :     0.013673
      py      :     0.024806
 59 H s       :     0.803585  s :     0.803585
      pz      :     0.015847  p :     0.061897
      px      :     0.014719
      py      :     0.031330
 60 C s       :     2.787684  s :     2.787684
      pz      :     1.023960  p :     3.037547
      px      :     0.998247
      py      :     1.015340
      dz2     :     0.063518  d :     0.395735
      dxz     :     0.098022
      dyz     :     0.074665
      dx2y2   :     0.099540
      dxy     :     0.059989
      f0      :     0.006216  f :     0.041319
      f+1     :     0.006044
      f-1     :     0.005218
      f+2     :     0.006347
      f-2     :     0.005115
      f+3     :     0.005104
      f-3     :     0.007274
 61 C s       :     2.781927  s :     2.781927
      pz      :     1.015931  p :     3.039862
      px      :     1.006141
      py      :     1.017790
      dz2     :     0.079851  d :     0.389195
      dxz     :     0.067385
      dyz     :     0.082468
      dx2y2   :     0.063599
      dxy     :     0.095891
      f0      :     0.005204  f :     0.042899
      f+1     :     0.005344
      f-1     :     0.007358
      f+2     :     0.005058
      f-2     :     0.006968
      f+3     :     0.006259
      f-3     :     0.006707
 62 C s       :     2.799365  s :     2.799365
      pz      :     1.025790  p :     3.023442
      px      :     0.984017
      py      :     1.013636
      dz2     :     0.078141  d :     0.363636
      dxz     :     0.070228
      dyz     :     0.051677
      dx2y2   :     0.086936
      dxy     :     0.076653
      f0      :     0.004922  f :     0.039011
      f+1     :     0.005235
      f-1     :     0.002720
      f+2     :     0.006392
      f-2     :     0.007397
      f+3     :     0.006723
      f-3     :     0.005623
 63 C s       :     2.780743  s :     2.780743
      pz      :     1.023126  p :     3.034684
      px      :     0.980333
      py      :     1.031225
      dz2     :     0.076073  d :     0.421759
      dxz     :     0.101605
      dyz     :     0.081176
      dx2y2   :     0.050653
      dxy     :     0.112252
      f0      :     0.008242  f :     0.043772
      f+1     :     0.006023
      f-1     :     0.004680
      f+2     :     0.006862
      f-2     :     0.006920
      f+3     :     0.004956
      f-3     :     0.006087
 64 C s       :     2.791481  s :     2.791481
      pz      :     1.018125  p :     3.022108
      px      :     0.989573
      py      :     1.014410
      dz2     :     0.073619  d :     0.409737
      dxz     :     0.078111
      dyz     :     0.103372
      dx2y2   :     0.073603
      dxy     :     0.081032
      f0      :     0.005974  f :     0.044357
      f+1     :     0.006657
      f-1     :     0.006146
      f+2     :     0.008799
      f-2     :     0.005437
      f+3     :     0.007421
      f-3     :     0.003923
 65 H s       :     0.795798  s :     0.795798
      pz      :     0.019027  p :     0.070642
      px      :     0.016536
      py      :     0.035080
 66 H s       :     0.807656  s :     0.807656
      pz      :     0.026319  p :     0.070505
      px      :     0.026366
      py      :     0.017820
 67 H s       :     0.804134  s :     0.804134
      pz      :     0.020819  p :     0.075132
      px      :     0.029147
      py      :     0.025166
 68 H s       :     0.802117  s :     0.802117
      pz      :     0.031465  p :     0.066424
      px      :     0.015766
      py      :     0.019194
 69 H s       :     0.800292  s :     0.800292
      pz      :     0.018078  p :     0.063482
      px      :     0.014569
      py      :     0.030835
 70 H s       :     0.810869  s :     0.810869
      pz      :     0.039230  p :     0.073914
      px      :     0.017465
      py      :     0.017219
 71 H s       :     0.802038  s :     0.802038
      pz      :     0.016218  p :     0.063397
      px      :     0.025782
      py      :     0.021398
 72 H s       :     0.802809  s :     0.802809
      pz      :     0.022106  p :     0.070156
      px      :     0.023407
      py      :     0.024642
 73 H s       :     0.800910  s :     0.800910
      pz      :     0.024969  p :     0.061356
      px      :     0.015275
      py      :     0.021112
 74 H s       :     0.800655  s :     0.800655
      pz      :     0.015451  p :     0.062963
      px      :     0.017303
      py      :     0.030208
 75 C s       :     2.773881  s :     2.773881
      pz      :     0.999636  p :     3.020398
      px      :     1.008537
      py      :     1.012224
      dz2     :     0.100542  d :     0.438426
      dxz     :     0.089021
      dyz     :     0.057918
      dx2y2   :     0.105539
      dxy     :     0.085405
      f0      :     0.003743  f :     0.049162
      f+1     :     0.008818
      f-1     :     0.006574
      f+2     :     0.007708
      f-2     :     0.006910
      f+3     :     0.007028
      f-3     :     0.008380
 76 C s       :     2.787525  s :     2.787525
      pz      :     1.009946  p :     3.019559
      px      :     0.996008
      py      :     1.013605
      dz2     :     0.070421  d :     0.423549
      dxz     :     0.114647
      dyz     :     0.084906
      dx2y2   :     0.053787
      dxy     :     0.099787
      f0      :     0.007849  f :     0.048034
      f+1     :     0.007933
      f-1     :     0.005123
      f+2     :     0.007688
      f-2     :     0.006956
      f+3     :     0.006120
      f-3     :     0.006364
 77 C s       :     2.795599  s :     2.795599
      pz      :     1.012487  p :     3.019313
      px      :     0.990033
      py      :     1.016794
      dz2     :     0.090857  d :     0.410690
      dxz     :     0.095085
      dyz     :     0.046619
      dx2y2   :     0.107793
      dxy     :     0.070336
      f0      :     0.004511  f :     0.044028
      f+1     :     0.007628
      f-1     :     0.005637
      f+2     :     0.006460
      f-2     :     0.006739
      f+3     :     0.005672
      f-3     :     0.007382
 78 C s       :     2.799236  s :     2.799236
      pz      :     1.014479  p :     3.014048
      px      :     0.986121
      py      :     1.013447
      dz2     :     0.087131  d :     0.399444
      dxz     :     0.065683
      dyz     :     0.092774
      dx2y2   :     0.059755
      dxy     :     0.094101
      f0      :     0.005857  f :     0.043229
      f+1     :     0.006704
      f-1     :     0.006679
      f+2     :     0.007760
      f-2     :     0.005012
      f+3     :     0.006460
      f-3     :     0.004757
 79 C s       :     2.771259  s :     2.771259
      pz      :     1.014773  p :     3.038911
      px      :     1.007796
      py      :     1.016341
      dz2     :     0.086284  d :     0.433696
      dxz     :     0.113285
      dyz     :     0.075189
      dx2y2   :     0.076336
      dxy     :     0.082602
      f0      :     0.008237  f :     0.049649
      f+1     :     0.009274
      f-1     :     0.005178
      f+2     :     0.006042
      f-2     :     0.008925
      f+3     :     0.005917
      f-3     :     0.006075
 80 H s       :     0.792949  s :     0.792949
      pz      :     0.015101  p :     0.068723
      px      :     0.017001
      py      :     0.036621
 81 H s       :     0.800271  s :     0.800271
      pz      :     0.030859  p :     0.059464
      px      :     0.012411
      py      :     0.016194
 82 H s       :     0.799815  s :     0.799815
      pz      :     0.023542  p :     0.061473
      px      :     0.019913
      py      :     0.018018
 83 H s       :     0.801419  s :     0.801419
      pz      :     0.015720  p :     0.054632
      px      :     0.017972
      py      :     0.020940
 84 H s       :     0.804890  s :     0.804890
      pz      :     0.014571  p :     0.063207
      px      :     0.013068
      py      :     0.035568
 85 H s       :     0.802268  s :     0.802268
      pz      :     0.028923  p :     0.058295
      px      :     0.017125
      py      :     0.012248
 86 H s       :     0.803505  s :     0.803505
      pz      :     0.012001  p :     0.057703
      px      :     0.022620
      py      :     0.023082
 87 H s       :     0.801777  s :     0.801777
      pz      :     0.027841  p :     0.063157
      px      :     0.013661
      py      :     0.021655
 88 H s       :     0.798841  s :     0.798841
      pz      :     0.024137  p :     0.063828
      px      :     0.022554
      py      :     0.017138
 89 H s       :     0.801684  s :     0.801684
      pz      :     0.016072  p :     0.066252
      px      :     0.016957
      py      :     0.033223


                      *****************************
                      * 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      6.2262     6.0000    -0.2262     3.9826     3.6674     0.3152
  1 C      6.2177     6.0000    -0.2177     3.9773     3.6631     0.3142
  2 C      6.2282     6.0000    -0.2282     3.9843     3.6625     0.3218
  3 C      6.2360     6.0000    -0.2360     3.9966     3.6770     0.3197
  4 C      6.2190     6.0000    -0.2190     3.9857     3.6627     0.3231
  5 H      0.8931     1.0000     0.1069     0.9799     0.9286     0.0513
  6 H      0.8765     1.0000     0.1235     0.9742     0.9245     0.0497
  7 H      0.8902     1.0000     0.1098     0.9832     0.9325     0.0508
  8 H      0.9013     1.0000     0.0987     0.9790     0.9265     0.0525
  9 H      0.8803     1.0000     0.1197     0.9718     0.9194     0.0524
 10 H      0.8930     1.0000     0.1070     0.9697     0.9150     0.0548
 11 H      0.8725     1.0000     0.1275     0.9767     0.9274     0.0493
 12 H      0.8923     1.0000     0.1077     0.9727     0.9198     0.0529
 13 H      0.8859     1.0000     0.1141     0.9758     0.9253     0.0505
 14 H      0.8860     1.0000     0.1140     0.9752     0.9246     0.0506
 15 C      6.2131     6.0000    -0.2131     4.0334     3.7090     0.3244
 16 C      6.2409     6.0000    -0.2409     4.0077     3.6797     0.3279
 17 C      6.2472     6.0000    -0.2472     3.9881     3.6579     0.3301
 18 C      6.2082     6.0000    -0.2082     3.9753     3.6494     0.3259
 19 C      6.2410     6.0000    -0.2410     4.0105     3.6816     0.3289
 20 H      0.8818     1.0000     0.1182     0.9845     0.9343     0.0501
 21 H      0.8870     1.0000     0.1130     0.9761     0.9243     0.0518
 22 H      0.8857     1.0000     0.1143     0.9730     0.9205     0.0525
 23 H      0.8696     1.0000     0.1304     0.9731     0.9247     0.0484
 24 H      0.8541     1.0000     0.1459     0.9677     0.9189     0.0488
 25 H      0.8974     1.0000     0.1026     0.9781     0.9268     0.0513
 26 H      0.8864     1.0000     0.1136     0.9845     0.9347     0.0498
 27 H      0.9105     1.0000     0.0895     0.9830     0.9260     0.0570
 28 H      0.8876     1.0000     0.1124     0.9751     0.9220     0.0531
 29 H      0.8903     1.0000     0.1097     0.9858     0.9353     0.0505
 30 C      6.2038     6.0000    -0.2038     3.9767     3.6632     0.3135
 31 C      6.1810     6.0000    -0.1810     3.9795     3.6603     0.3192
 32 C      6.2142     6.0000    -0.2142     3.9862     3.6751     0.3112
 33 C      6.2159     6.0000    -0.2159     3.9804     3.6626     0.3177
 34 C      6.2367     6.0000    -0.2367     3.9893     3.6717     0.3176
 35 H      0.8987     1.0000     0.1013     0.9926     0.9427     0.0499
 36 H      0.8911     1.0000     0.1089     0.9790     0.9294     0.0496
 37 H      0.8906     1.0000     0.1094     0.9842     0.9363     0.0479
 38 H      0.9223     1.0000     0.0777     1.0130     0.9562     0.0569
 39 H      0.8960     1.0000     0.1040     0.9762     0.9266     0.0496
 40 H      0.8846     1.0000     0.1154     0.9779     0.9288     0.0491
 41 H      0.8989     1.0000     0.1011     0.9796     0.9276     0.0520
 42 H      0.8878     1.0000     0.1122     0.9778     0.9265     0.0513
 43 H      0.8950     1.0000     0.1050     0.9757     0.9239     0.0518
 44 H      0.8868     1.0000     0.1132     0.9812     0.9316     0.0496
 45 C      6.2158     6.0000    -0.2158     3.9654     3.6418     0.3236
 46 C      6.2293     6.0000    -0.2293     3.9520     3.6316     0.3204
 47 C      6.2308     6.0000    -0.2308     4.0078     3.6861     0.3217
 48 C      6.2096     6.0000    -0.2096     3.9826     3.6653     0.3173
 49 C      6.2299     6.0000    -0.2299     3.9876     3.6632     0.3244
 50 H      0.8988     1.0000     0.1012     0.9873     0.9353     0.0520
 51 H      0.8866     1.0000     0.1134     0.9788     0.9290     0.0497
 52 H      0.8904     1.0000     0.1096     0.9716     0.9159     0.0557
 53 H      0.8907     1.0000     0.1093     0.9821     0.9320     0.0501
 54 H      0.8840     1.0000     0.1160     0.9763     0.9258     0.0504
 55 H      0.8818     1.0000     0.1182     0.9806     0.9299     0.0507
 56 H      0.8907     1.0000     0.1093     0.9755     0.9244     0.0510
 57 H      0.8829     1.0000     0.1171     0.9773     0.9245     0.0528
 58 H      0.8925     1.0000     0.1075     0.9759     0.9230     0.0529
 59 H      0.8831     1.0000     0.1169     0.9773     0.9255     0.0518
 60 C      6.2417     6.0000    -0.2417     4.0089     3.6728     0.3360
 61 C      6.2126     6.0000    -0.2126     3.9747     3.6550     0.3197
 62 C      6.2171     6.0000    -0.2171     4.0246     3.7011     0.3235
 63 C      6.2445     6.0000    -0.2445     4.0114     3.6895     0.3219
 64 C      6.1814     6.0000    -0.1814     3.9804     3.6589     0.3215
 65 H      0.9350     1.0000     0.0650     1.0028     0.9490     0.0539
 66 H      0.8883     1.0000     0.1117     0.9858     0.9361     0.0497
 67 H      0.8907     1.0000     0.1093     0.9774     0.9294     0.0480
 68 H      0.8939     1.0000     0.1061     0.9791     0.9266     0.0525
 69 H      0.8940     1.0000     0.1060     0.9782     0.9257     0.0524
 70 H      0.8687     1.0000     0.1313     0.9784     0.9316     0.0468
 71 H      0.8776     1.0000     0.1224     0.9706     0.9188     0.0518
 72 H      0.8885     1.0000     0.1115     0.9741     0.9227     0.0514
 73 H      0.9001     1.0000     0.0999     0.9756     0.9223     0.0533
 74 H      0.8685     1.0000     0.1315     0.9741     0.9234     0.0506
 75 C      6.1990     6.0000    -0.1990     3.9467     3.6283     0.3184
 76 C      6.2264     6.0000    -0.2264     4.0034     3.6850     0.3184
 77 C      6.2234     6.0000    -0.2234     3.9941     3.6728     0.3213
 78 C      6.2128     6.0000    -0.2128     4.0008     3.6779     0.3229
 79 C      6.2492     6.0000    -0.2492     3.9583     3.6416     0.3167
 80 H      0.8998     1.0000     0.1002     0.9885     0.9362     0.0523
 81 H      0.8920     1.0000     0.1080     0.9750     0.9221     0.0528
 82 H      0.8780     1.0000     0.1220     0.9780     0.9264     0.0515
 83 H      0.8954     1.0000     0.1046     0.9733     0.9179     0.0553
 84 H      0.8849     1.0000     0.1151     0.9764     0.9245     0.0519
 85 H      0.8885     1.0000     0.1115     0.9740     0.9199     0.0541
 86 H      0.8808     1.0000     0.1192     0.9760     0.9226     0.0534
 87 H      0.8881     1.0000     0.1119     0.9756     0.9234     0.0522
 88 H      0.8891     1.0000     0.1109     0.9737     0.9220     0.0517
 89 H      0.8910     1.0000     0.1090     0.9774     0.9255     0.0519

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9087 B(  0-C ,  4-C ) :   0.9115 B(  0-C ,  5-H ) :   0.9515 
B(  0-C ,  6-H ) :   0.9302 B(  1-C ,  2-C ) :   0.9156 B(  1-C ,  7-H ) :   0.9359 
B(  1-C ,  8-H ) :   0.9447 B(  2-C ,  3-C ) :   0.9200 B(  2-C ,  9-H ) :   0.9294 
B(  2-C , 10-H ) :   0.9376 B(  3-C ,  4-C ) :   0.9112 B(  3-C , 11-H ) :   0.9331 
B(  3-C , 12-H ) :   0.9438 B(  4-C , 13-H ) :   0.9356 B(  4-C , 14-H ) :   0.9412 
B( 15-C , 16-C ) :   0.9320 B( 15-C , 19-C ) :   0.9127 B( 15-C , 20-H ) :   0.9395 
B( 15-C , 21-H ) :   0.9368 B( 16-C , 17-C ) :   0.9031 B( 16-C , 22-H ) :   0.9402 
B( 16-C , 23-H ) :   0.9372 B( 17-C , 18-C ) :   0.9151 B( 17-C , 24-H ) :   0.9292 
B( 17-C , 25-H ) :   0.9438 B( 18-C , 19-C ) :   0.9204 B( 18-C , 26-H ) :   0.9348 
B( 18-C , 27-H ) :   0.9361 B( 19-C , 28-H ) :   0.9350 B( 19-C , 29-H ) :   0.9404 
B( 30-C , 31-C ) :   0.9100 B( 30-C , 34-C ) :   0.9039 B( 30-C , 35-H ) :   0.9476 
B( 30-C , 36-H ) :   0.9393 B( 31-C , 32-C ) :   0.9098 B( 31-C , 37-H ) :   0.9431 
B( 31-C , 38-H ) :   0.9405 B( 32-C , 33-C ) :   0.9171 B( 32-C , 39-H ) :   0.9484 
B( 32-C , 40-H ) :   0.9331 B( 33-C , 34-C ) :   0.9207 B( 33-C , 41-H ) :   0.9381 
B( 33-C , 42-H ) :   0.9308 B( 34-C , 43-H ) :   0.9398 B( 34-C , 44-H ) :   0.9401 
B( 45-C , 46-C ) :   0.9005 B( 45-C , 49-C ) :   0.9032 B( 45-C , 50-H ) :   0.9377 
B( 45-C , 51-H ) :   0.9418 B( 46-C , 47-C ) :   0.9127 B( 46-C , 52-H ) :   0.9279 
B( 46-C , 53-H ) :   0.9471 B( 47-C , 48-C ) :   0.9146 B( 47-C , 54-H ) :   0.9359 
B( 47-C , 55-H ) :   0.9353 B( 48-C , 49-C ) :   0.9301 B( 48-C , 56-H ) :   0.9377 
B( 48-C , 57-H ) :   0.9257 B( 49-C , 58-H ) :   0.9381 B( 49-C , 59-H ) :   0.9288 
B( 60-C , 61-C ) :   0.9104 B( 60-C , 64-C ) :   0.8962 B( 60-C , 65-H ) :   0.9648 
B( 60-C , 66-H ) :   0.9328 B( 61-C , 62-C ) :   0.9185 B( 61-C , 67-H ) :   0.9461 
B( 61-C , 68-H ) :   0.9302 B( 62-C , 63-C ) :   0.9194 B( 62-C , 69-H ) :   0.9375 
B( 62-C , 70-H ) :   0.9376 B( 63-C , 64-C ) :   0.9401 B( 63-C , 71-H ) :   0.9311 
B( 63-C , 72-H ) :   0.9383 B( 64-C , 73-H ) :   0.9317 B( 64-C , 74-H ) :   0.9265 
B( 75-C , 76-C ) :   0.9192 B( 75-C , 79-C ) :   0.8956 B( 75-C , 80-H ) :   0.9417 
B( 75-C , 81-H ) :   0.9335 B( 76-C , 77-C ) :   0.9300 B( 76-C , 82-H ) :   0.9299 
B( 76-C , 83-H ) :   0.9325 B( 77-C , 78-C ) :   0.9286 B( 77-C , 84-H ) :   0.9294 
B( 77-C , 85-H ) :   0.9344 B( 78-C , 79-C ) :   0.9123 B( 78-C , 86-H ) :   0.9256 
B( 78-C , 87-H ) :   0.9402 B( 79-C , 88-H ) :   0.9328 B( 79-C , 89-H ) :   0.9414 



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

Total time                : 1817.201 sec
Integral trafo            :   18.462 sec (  1.0%)
FC preparation            :   40.464 sec (  2.2%)
I/O of integrals          :    0.586 sec (  0.0%)
K(i,j) Operators          :  100.864 sec (  5.6%)
T(i,j) pair energies      :    8.572 sec (  0.5%)
V-calculation             :    0.128 sec (  0.0%)
V**(-1/2)                 :    0.840 sec (  0.0%)
Gamma(ia|P)               :   92.519 sec (  5.1%)
Gamma-Trafo               :    6.807 sec (  0.4%)
D(virtual)                :    2.753 sec (  0.2%)
D(internal)               :  275.672 sec ( 15.2%)
W(virtual)                :    5.506 sec (  0.3%)
W(internal)               :  563.404 sec ( 31.0%)
L(virtual)                :   93.134 sec (  5.1%)
L(internal)               :    3.428 sec (  0.2%)
G(D)                      :   22.994 sec (  1.3%)
G(Z)                      :   23.914 sec (  1.3%)
Z-Vector Solution         :   68.126 sec (  3.7%)
3-Index Derivative        :  123.374 sec (  6.8%)
2-Index Derivative        :    1.203 sec (  0.1%)
Separable Gradient (RIJ)  :   24.820 sec (  1.4%)
Separable Gradient (COSX) :  187.008 sec ( 10.3%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.278071043 Eh
---------------------------------------

The final MP2 gradient
  0:   0.01882819  -0.00991062  -0.01703948
  1:  -0.00951764   0.00334002   0.00677045
  2:  -0.01561370   0.04073732   0.00210041
  3:   0.01328777  -0.00164030   0.03645428
  4:  -0.00482908   0.01624167  -0.02747774
  5:   0.00542241   0.00341892   0.01566817
  6:  -0.00872931   0.00405870  -0.00640040
  7:  -0.00230233  -0.00475697  -0.00363097
  8:   0.00108253   0.00660793   0.00053539
  9:   0.01810538  -0.01284920   0.00747928
 10:  -0.00626684  -0.02352705  -0.00641359
 11:  -0.00296458  -0.01597600  -0.00585988
 12:  -0.00130722  -0.00301826  -0.00054394
 13:  -0.00476506  -0.00642407   0.00111960
 14:  -0.00028146   0.00372648  -0.00119987
 15:   0.02347003  -0.01915439  -0.02267338
 16:   0.04045021  -0.03632941  -0.00335795
 17:   0.00548396   0.03196864   0.03173455
 18:  -0.01961103   0.02431807  -0.01995297
 19:  -0.00796075  -0.03770548   0.01695348
 20:  -0.00646231   0.00578756  -0.00059047
 21:  -0.00214524   0.00839733  -0.00656092
 22:   0.00037233   0.00597665  -0.00045279
 23:  -0.01217572   0.01439122  -0.00677107
 24:  -0.00524449   0.00175734   0.00901609
 25:  -0.01254576   0.00487167  -0.01600426
 26:   0.01462493  -0.00922573   0.00583779
 27:  -0.00270201  -0.02266479   0.02050874
 28:  -0.01286885   0.00721577  -0.00937996
 29:  -0.00309593   0.02064961   0.00349614
 30:  -0.03950435  -0.02172868   0.02848404
 31:   0.01106695   0.05715260  -0.00679964
 32:   0.01719052   0.00518432  -0.02051095
 33:  -0.01235445   0.00370518  -0.01594103
 34:  -0.01845484  -0.02326634   0.01760562
 35:   0.04791265   0.02426253   0.00199981
 36:   0.00822259  -0.00845390  -0.00534547
 37:   0.01070373  -0.02427369   0.00671846
 38:  -0.00439918  -0.01975578  -0.01840558
 39:  -0.01655712  -0.01191449   0.00197783
 40:   0.00307176   0.00200724   0.00948654
 41:  -0.00409411   0.01594412  -0.00794704
 42:  -0.00228035  -0.01169683   0.00745435
 43:  -0.00301291   0.00901835   0.00300245
 44:   0.00143228   0.00283461  -0.00222056
 45:  -0.03277450  -0.01360936   0.03623237
 46:   0.02374697   0.04436749  -0.00383407
 47:   0.00998841   0.00268326   0.02250176
 48:  -0.03710625  -0.00930299  -0.01134933
 49:   0.05994484   0.00448707  -0.01859439
 50:   0.00766357  -0.00763064   0.00935544
 51:   0.00793172  -0.00402599  -0.00421829
 52:  -0.03300090  -0.02409612   0.00267755
 53:   0.00140186  -0.00827083  -0.02447224
 54:  -0.00411019  -0.00190717   0.00293163
 55:   0.00905418  -0.00105846   0.00596559
 56:  -0.01151040  -0.00380243  -0.00406925
 57:   0.00546043   0.02142866  -0.00376191
 58:   0.00010034  -0.01615209  -0.00944279
 59:  -0.00632609   0.01613914  -0.00146321
 60:   0.03265994  -0.01071313   0.01147290
 61:   0.04831246  -0.01622769   0.00741942
 62:  -0.00443002  -0.01518675  -0.07783536
 63:   0.02170827   0.01042397   0.02046838
 64:  -0.05823038   0.00127869  -0.02109527
 65:   0.00566981   0.00146527   0.01169213
 66:  -0.00867693   0.01663040  -0.01264862
 67:  -0.03217769   0.02230906  -0.00343311
 68:  -0.00575019   0.00104797  -0.00611442
 69:   0.00255650  -0.00635386   0.00912578
 70:   0.00795061   0.00045633   0.02750219
 71:  -0.02068072   0.00793126  -0.00268798
 72:  -0.00336018  -0.01697639   0.01915474
 73:   0.01002270  -0.01108024   0.00578398
 74:   0.00505060   0.01784602   0.00730219
 75:   0.00565445   0.01198963  -0.03093752
 76:   0.02052606   0.04013366  -0.00026095
 77:   0.00231628  -0.01896077   0.03414832
 78:   0.00375534  -0.02793044   0.02451889
 79:  -0.01881530  -0.02477543  -0.00350265
 80:   0.01582289   0.00527521  -0.01231505
 81:   0.00050433   0.01307108   0.01684144
 82:  -0.00877510  -0.00222298   0.02066308
 83:  -0.01922021  -0.02421584  -0.01738100
 84:  -0.00493851   0.01075371  -0.00193095
 85:  -0.01703746  -0.00290320  -0.01992757
 86:   0.01944639   0.02255002  -0.00881649
 87:   0.00050735  -0.00728993  -0.00672816
 88:  -0.00394577  -0.00070839   0.01093420
 89:   0.00471243   0.00372362  -0.00278402

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.286323
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.8 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.278071042790
-------------------------   --------------------


                            ***************************************
                            *     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  = (28.047391, 30.854169 30.784899)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.43665       0.61418      -0.07195
Nuclear contribution   :     -0.43380      -0.56234      -0.00000
                        -----------------------------------------
Total Dipole Moment    :      0.00285       0.05185      -0.07195
                        -----------------------------------------
Magnitude (a.u.)       :      0.08873
Magnitude (Debye)      :      0.22554



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003334     0.002367     0.001881 
Rotational constants in MHz :    99.945489    70.957304    56.387329 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.017444    -0.031178    -0.081223 
x,y,z [Debye]:    -0.044340    -0.079247    -0.206452 

 

                         *** 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  = (28.047391, 30.854169 30.784899)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.43527       0.61317      -0.07139
Nuclear contribution   :     -0.43380      -0.56234      -0.00000
                        -----------------------------------------
Total Dipole Moment    :      0.00147       0.05084      -0.07139
                        -----------------------------------------
Magnitude (a.u.)       :      0.08765
Magnitude (Debye)      :      0.22279



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003334     0.002367     0.001881 
Rotational constants in MHz :    99.945489    70.957304    56.387329 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.018627    -0.030536    -0.080021 
x,y,z [Debye]:    -0.047346    -0.077615    -0.203398 

 

                           *** 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  = (28.047391, 30.854169 30.784899)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.40619       0.59920      -0.06819
Nuclear contribution   :     -0.43380      -0.56234      -0.00000
                        -----------------------------------------
Total Dipole Moment    :     -0.02762       0.03686      -0.06819
                        -----------------------------------------
Magnitude (a.u.)       :      0.08229
Magnitude (Debye)      :      0.20917



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003334     0.002367     0.001881 
Rotational constants in MHz :    99.945489    70.957304    56.387329 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.045667    -0.020209    -0.065407 
x,y,z [Debye]:    -0.116076    -0.051367    -0.166251 

 

Timings for individual modules:

Sum of individual times         ...     2084.447 sec (=  34.741 min)
GTO integral calculation        ...        7.858 sec (=   0.131 min)   0.4 %
SCF iterations                  ...      255.815 sec (=   4.264 min)  12.3 %
MP2 module                      ...     1820.775 sec (=  30.346 min)  87.4 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 50 seconds 878 msec
