
                                 *****************
                                 * 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  23.08  17.67  14.99  #1
| 14>   C  22.76  17.28  13.58  #2
| 15>   C  21.26  17.06  13.45  #3
| 16>   C  20.7  16.88  14.85  #4
| 17>   C  21.96  17.13  15.77  #5
| 18>   H  23.07  18.8  15.15  #6
| 19>   H  24.03  17.35  15.4  #7
| 20>   H  23.38  16.34  13.4  #8
| 21>   H  23.19  17.97  12.87  #9
| 22>   H  21.2  16.14  12.88  #10
| 23>   H  20.81  17.91  12.89  #11
| 24>   H  20.46  15.81  14.9  #12
| 25>   H  19.82  17.49  15.02  #13
| 26>   H  22.31  16.19  16.24  #14
| 27>   H  21.69  17.83  16.58  #15
| 28>   C  17.38  16.09  20.61  #16
| 29>   C  18.07  16.76  19.45  #17
| 30>   C  19.05  17.83  19.98  #18
| 31>   C  19.4  17.29  21.38  #19
| 32>   C  18.29  16.3  21.81  #20
| 33>   H  17.28  14.96  20.39  #21
| 34>   H  16.44  16.46  20.78  #22
| 35>   H  17.36  17.13  18.74  #23
| 36>   H  18.67  16.08  18.88  #24
| 37>   H  18.44  18.6  20.25  #25
| 38>   H  19.85  18.01  19.29  #26
| 39>   H  19.38  18.08  22.08  #27
| 40>   H  20.36  16.76  21.48  #28
| 41>   H  17.64  16.61  22.64  #29
| 42>   H  18.75  15.31  22.09  #30
| 43>   C  23.96  21.19  20.39  #31
| 44>   C  23.85  19.87  21.13  #32
| 45>   C  22.58  19.09  20.71  #33
| 46>   C  21.93  20.02  19.69  #34
| 47>   C  22.65  21.44  19.71  #35
| 48>   H  24.81  21.1  19.69  #36
| 49>   H  24.21  21.97  21.18  #37
| 50>   H  23.97  19.89  22.25  #38
| 51>   H  24.74  19.27  20.87  #39
| 52>   H  21.91  19.05  21.62  #40
| 53>   H  22.7  18.18  20.24  #41
| 54>   H  20.84  20.04  19.94  #42
| 55>   H  22.08  19.53  18.75  #43
| 56>   H  22.13  22.28  20.16  #44
| 57>   H  22.81  21.69  18.68  #45
| 58>   C  19.39  22.08  16.56  #46
| 59>   C  18.72  23.05  15.6  #47
| 60>   C  19.71  23.24  14.43  #48
| 61>   C  20.65  22.03  14.51  #49
| 62>   C  20.32  21.21  15.73  #50
| 63>   H  18.66  21.46  17.04  #51
| 64>   H  19.93  22.58  17.33  #52
| 65>   H  18.42  23.99  16.07  #53
| 66>   H  17.82  22.58  15.21  #54
| 67>   H  20.19  24.15  14.58  #55
| 68>   H  19.14  23.22  13.5  #56
| 69>   H  21.7  22.34  14.7  #57
| 70>   H  20.49  21.6  13.54  #58
| 71>   H  21.27  20.87  16.25  #59
| 72>   H  19.87  20.25  15.53  #60
| 73>   C  27.73  21.29  16.56  #61
| 74>   C  26.52  21.25  17.53  #62
| 75>   C  25.23  21.23  16.67  #63
| 76>   C  25.74  21.21  15.15  #64
| 77>   C  27.31  21.2  15.08  #65
| 78>   H  28.41  20.45  16.72  #66
| 79>   H  28.33  22.18  16.73  #67
| 80>   H  26.55  22.11  18.1  #68
| 81>   H  26.56  20.53  18.27  #69
| 82>   H  24.62  22.12  16.84  #70
| 83>   H  24.65  20.35  17.02  #71
| 84>   H  25.35  22.04  14.56  #72
| 85>   H  25.35  20.32  14.77  #73
| 86>   H  27.7  21.97  14.41  #74
| 87>   H  27.54  20.22  14.54  #75
| 88>   C  27.99  21.27  21.71  #76
| 89>   C  27.84  19.86  22.21  #77
| 90>   C  28.49  19.68  23.61  #78
| 91>   C  28.81  21.05  24.11  #79
| 92>   C  28.48  22.01  22.98  #80
| 93>   H  27.07  21.64  21.33  #81
| 94>   H  28.78  21.24  20.95  #82
| 95>   H  28.21  19.12  21.47  #83
| 96>   H  26.78  19.63  22.37  #84
| 97>   H  29.4  19.12  23.61  #85
| 98>   H  27.78  19.13  24.29  #86
| 99>   H  29.84  21.07  24.3  #87
|100>   H  28.23  21.26  25.02  #88
|101>   H  29.36  22.64  22.72  #89
|102>   H  27.73  22.77  23.25  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     23.080000   17.670000   14.990000
  C     22.760000   17.280000   13.580000
  C     21.260000   17.060000   13.450000
  C     20.700000   16.880000   14.850000
  C     21.960000   17.130000   15.770000
  H     23.070000   18.800000   15.150000
  H     24.030000   17.350000   15.400000
  H     23.380000   16.340000   13.400000
  H     23.190000   17.970000   12.870000
  H     21.200000   16.140000   12.880000
  H     20.810000   17.910000   12.890000
  H     20.460000   15.810000   14.900000
  H     19.820000   17.490000   15.020000
  H     22.310000   16.190000   16.240000
  H     21.690000   17.830000   16.580000
  C     17.380000   16.090000   20.610000
  C     18.070000   16.760000   19.450000
  C     19.050000   17.830000   19.980000
  C     19.400000   17.290000   21.380000
  C     18.290000   16.300000   21.810000
  H     17.280000   14.960000   20.390000
  H     16.440000   16.460000   20.780000
  H     17.360000   17.130000   18.740000
  H     18.670000   16.080000   18.880000
  H     18.440000   18.600000   20.250000
  H     19.850000   18.010000   19.290000
  H     19.380000   18.080000   22.080000
  H     20.360000   16.760000   21.480000
  H     17.640000   16.610000   22.640000
  H     18.750000   15.310000   22.090000
  C     23.960000   21.190000   20.390000
  C     23.850000   19.870000   21.130000
  C     22.580000   19.090000   20.710000
  C     21.930000   20.020000   19.690000
  C     22.650000   21.440000   19.710000
  H     24.810000   21.100000   19.690000
  H     24.210000   21.970000   21.180000
  H     23.970000   19.890000   22.250000
  H     24.740000   19.270000   20.870000
  H     21.910000   19.050000   21.620000
  H     22.700000   18.180000   20.240000
  H     20.840000   20.040000   19.940000
  H     22.080000   19.530000   18.750000
  H     22.130000   22.280000   20.160000
  H     22.810000   21.690000   18.680000
  C     19.390000   22.080000   16.560000
  C     18.720000   23.050000   15.600000
  C     19.710000   23.240000   14.430000
  C     20.650000   22.030000   14.510000
  C     20.320000   21.210000   15.730000
  H     18.660000   21.460000   17.040000
  H     19.930000   22.580000   17.330000
  H     18.420000   23.990000   16.070000
  H     17.820000   22.580000   15.210000
  H     20.190000   24.150000   14.580000
  H     19.140000   23.220000   13.500000
  H     21.700000   22.340000   14.700000
  H     20.490000   21.600000   13.540000
  H     21.270000   20.870000   16.250000
  H     19.870000   20.250000   15.530000
  C     27.730000   21.290000   16.560000
  C     26.520000   21.250000   17.530000
  C     25.230000   21.230000   16.670000
  C     25.740000   21.210000   15.150000
  C     27.310000   21.200000   15.080000
  H     28.410000   20.450000   16.720000
  H     28.330000   22.180000   16.730000
  H     26.550000   22.110000   18.100000
  H     26.560000   20.530000   18.270000
  H     24.620000   22.120000   16.840000
  H     24.650000   20.350000   17.020000
  H     25.350000   22.040000   14.560000
  H     25.350000   20.320000   14.770000
  H     27.700000   21.970000   14.410000
  H     27.540000   20.220000   14.540000
  C     27.990000   21.270000   21.710000
  C     27.840000   19.860000   22.210000
  C     28.490000   19.680000   23.610000
  C     28.810000   21.050000   24.110000
  C     28.480000   22.010000   22.980000
  H     27.070000   21.640000   21.330000
  H     28.780000   21.240000   20.950000
  H     28.210000   19.120000   21.470000
  H     26.780000   19.630000   22.370000
  H     29.400000   19.120000   23.610000
  H     27.780000   19.130000   24.290000
  H     29.840000   21.070000   24.300000
  H     28.230000   21.260000   25.020000
  H     29.360000   22.640000   22.720000
  H     27.730000   22.770000   23.250000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   43.614879   33.391461   28.326995
   1 C     6.0000    0    12.011   43.010167   32.654468   25.662481
   2 C     6.0000    0    12.011   40.175578   32.238728   25.416817
   3 C     6.0000    0    12.011   39.117331   31.898577   28.062433
   4 C     6.0000    0    12.011   41.498386   32.371009   29.800981
   5 H     1.0000    0     1.008   43.595982   35.526851   28.629351
   6 H     1.0000    0     1.008   45.410119   32.786748   29.101782
   7 H     1.0000    0     1.008   44.181797   30.878125   25.322330
   8 H     1.0000    0     1.008   43.822749   33.958379   24.320775
   9 H     1.0000    0     1.008   40.062194   30.500180   24.339673
  10 H     1.0000    0     1.008   39.325201   33.844995   24.358570
  11 H     1.0000    0     1.008   38.663797   29.876570   28.156919
  12 H     1.0000    0     1.008   37.454372   33.051310   28.383687
  13 H     1.0000    0     1.008   42.159790   30.594666   30.689152
  14 H     1.0000    0     1.008   40.988160   33.693817   31.331659
  15 C     6.0000    0    12.011   32.843440   30.405693   38.947256
  16 C     6.0000    0    12.011   34.147351   31.671810   36.755173
  17 C     6.0000    0    12.011   35.999283   33.693817   37.756728
  18 C     6.0000    0    12.011   36.660687   32.673365   40.402345
  19 C     6.0000    0    12.011   34.563091   30.802536   41.214927
  20 H     1.0000    0     1.008   32.654468   28.270303   38.531516
  21 H     1.0000    0     1.008   31.067098   31.104892   39.268509
  22 H     1.0000    0     1.008   32.805646   32.371009   35.413468
  23 H     1.0000    0     1.008   35.281187   30.386796   35.678029
  24 H     1.0000    0     1.008   34.846550   35.148906   38.266954
  25 H     1.0000    0     1.008   37.511064   34.033968   36.452817
  26 H     1.0000    0     1.008   36.622892   34.166249   41.725153
  27 H     1.0000    0     1.008   38.474824   31.671810   40.591317
  28 H     1.0000    0     1.008   33.334769   31.388351   42.783400
  29 H     1.0000    0     1.008   35.432365   28.931707   41.744050
  30 C     6.0000    0    12.011   45.277838   40.043297   38.531516
  31 C     6.0000    0    12.011   45.069968   37.548858   39.929913
  32 C     6.0000    0    12.011   42.670016   36.074872   39.136228
  33 C     6.0000    0    12.011   41.441694   37.832317   37.208708
  34 C     6.0000    0    12.011   42.802297   40.515728   37.246502
  35 H     1.0000    0     1.008   46.884105   39.873221   37.208708
  36 H     1.0000    0     1.008   45.750270   41.517283   40.024400
  37 H     1.0000    0     1.008   45.296735   37.586653   42.046406
  38 H     1.0000    0     1.008   46.751825   36.415023   39.438584
  39 H     1.0000    0     1.008   41.403900   35.999283   40.855879
  40 H     1.0000    0     1.008   42.896783   34.355221   38.248057
  41 H     1.0000    0     1.008   39.381893   37.870112   37.681139
  42 H     1.0000    0     1.008   41.725153   36.906351   35.432365
  43 H     1.0000    0     1.008   41.819639   42.103098   38.096879
  44 H     1.0000    0     1.008   43.104653   40.988160   35.300084
  45 C     6.0000    0    12.011   36.641790   41.725153   31.293865
  46 C     6.0000    0    12.011   35.375673   43.558187   29.479728
  47 C     6.0000    0    12.011   37.246502   43.917235   27.268748
  48 C     6.0000    0    12.011   39.022845   41.630667   27.419926
  49 C     6.0000    0    12.011   38.399235   40.081091   29.725392
  50 H     1.0000    0     1.008   35.262290   40.553523   32.200933
  51 H     1.0000    0     1.008   37.662242   42.670016   32.748954
  52 H     1.0000    0     1.008   34.808755   45.334530   30.367899
  53 H     1.0000    0     1.008   33.674920   42.670016   28.742734
  54 H     1.0000    0     1.008   38.153571   45.636886   27.552207
  55 H     1.0000    0     1.008   36.169358   43.879441   25.511303
  56 H     1.0000    0     1.008   41.007057   42.216482   27.778974
  57 H     1.0000    0     1.008   38.720488   40.818084   25.586892
  58 H     1.0000    0     1.008   40.194475   39.438584   30.708050
  59 H     1.0000    0     1.008   37.548858   38.266954   29.347447
  60 C     6.0000    0    12.011   52.402106   40.232269   31.293865
  61 C     6.0000    0    12.011   50.115537   40.156680   33.126899
  62 C     6.0000    0    12.011   47.677790   40.118886   31.501735
  63 C     6.0000    0    12.011   48.641551   40.081091   28.629351
  64 C     6.0000    0    12.011   51.608421   40.062194   28.497070
  65 H     1.0000    0     1.008   53.687119   38.644899   31.596221
  66 H     1.0000    0     1.008   53.535941   41.914126   31.615118
  67 H     1.0000    0     1.008   50.172229   41.781845   34.204043
  68 H     1.0000    0     1.008   50.191126   38.796078   34.525296
  69 H     1.0000    0     1.008   46.525057   41.800742   31.822988
  70 H     1.0000    0     1.008   46.581749   38.455927   32.163139
  71 H     1.0000    0     1.008   47.904557   41.649564   27.514413
  72 H     1.0000    0     1.008   47.904557   38.399235   27.911255
  73 H     1.0000    0     1.008   52.345414   41.517283   27.230954
  74 H     1.0000    0     1.008   52.043058   38.210262   27.476618
  75 C     6.0000    0    12.011   52.893434   40.194475   41.025954
  76 C     6.0000    0    12.011   52.609976   37.529961   41.970817
  77 C     6.0000    0    12.011   53.838298   37.189810   44.616434
  78 C     6.0000    0    12.011   54.443010   39.778735   45.561297
  79 C     6.0000    0    12.011   53.819400   41.592872   43.425907
  80 H     1.0000    0     1.008   51.154886   40.893674   40.307858
  81 H     1.0000    0     1.008   54.386318   40.137783   39.589763
  82 H     1.0000    0     1.008   53.309174   36.131564   40.572420
  83 H     1.0000    0     1.008   50.606866   37.095324   42.273174
  84 H     1.0000    0     1.008   55.557948   36.131564   44.616434
  85 H     1.0000    0     1.008   52.496592   36.150461   45.901448
  86 H     1.0000    0     1.008   56.389428   39.816530   45.920345
  87 H     1.0000    0     1.008   53.346969   40.175578   47.280948
  88 H     1.0000    0     1.008   55.482359   42.783400   42.934578
  89 H     1.0000    0     1.008   52.402106   43.029064   43.936133

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.497531301843     0.00000000     0.00000000
 C      2   1   0     1.521610988394   109.19267013     0.00000000
 C      3   2   1     1.518551941818   107.57217811   342.27812032
 C      1   2   3     1.467787450553   103.97425786    23.66592589
 H      1   2   3     1.141315031006   112.82821446   268.75276592
 H      1   2   3     1.083051245325   117.83459144   147.05099544
 H      2   1   3     1.140350823212   104.30682297   238.02975274
 H      2   1   3     1.079397980358   111.57528305   128.75926559
 H      3   2   1     1.083928041892   102.83905935   224.66115725
 H      3   2   1     1.112924076476   109.33924222   106.45333723
 H      4   3   2     1.097724920005   103.77791929   252.35447620
 H      4   3   2     1.084158659976   112.16021314   132.06547149
 H      5   1   2     1.107700320484   107.25230094   100.84686141
 H      5   1   2     1.104083330188   110.07285636   217.74441013
 C     15   5   1     6.151796485580   118.20373176   185.01052924
 C     16  15   5     1.506851021170    18.03282421   258.46598727
 C     17  16  15     1.544732986636   109.53404473   289.56312240
 C     18  17  16     1.540811474516   102.30387716    26.71126057
 C     16  15   5     1.520591989983    93.36150516   124.04000174
 H     16  15   5     1.155551816233   102.26887495    13.04223718
 H     16  15   5     1.024402264738   130.49921193   246.40697622
 H     17  16  15     1.070093453863   111.14248916   162.50784918
 H     17  16  15     1.071120908208   112.57461681    46.58045999
 H     18  17  16     1.018773772729   103.56812517   283.93202408
 H     18  17  16     1.071680922663   111.65525894   154.22256135
 H     19  18  17     1.055698820687   109.62780020   223.97642114
 H     19  18  17     1.101135777277   116.69494342   100.23675997
 H     20  16  15     1.098863048792   106.32242726   148.05573449
 H     20  16  15     1.126987133911   108.60364709   263.53372694
 C     26  18  17     5.311732297471   123.01262636   185.65603894
 C     31  26  18     1.517267280343    61.57984633    69.77466250
 C     32  31  26     1.548450838742   111.43283547   358.68608917
 C     33  32  31     1.525712948100   102.92671034   359.46954507
 C     31  26  18     1.496996993985    47.84069473   266.96119970
 H     31  26  18     1.104807675571   114.53966766   166.68494214
 H     31  26  18     1.137980667674   136.39361618   346.49323574
 H     32  31  26     1.126587768441   117.49686526   228.32997258
 H     32  31  26     1.104400289750   107.42172251   117.85238574
 H     33  32  31     1.130751962192   106.58921985   246.06616579
 H     33  32  31     1.031212878120   118.20974078   116.36420677
 H     34  33  32     1.118481112938   106.06043740   224.52397050
 H     34  33  32     1.070607304290   104.37755296   108.41429582
 H     35  31  26     1.085587398600   111.10610703   127.41159995
 H     35  31  26     1.071914175669   110.17019184   245.58916147
 C     45  35  31     4.042635279122   113.58621099   174.75962238
 C     46  45  35     1.520328911782   139.95197913   130.56519451
 C     47  46  45     1.544376897004   105.92421959    56.31394557
 C     48  47  46     1.534307661455   104.84523944    19.47011202
 C     49  48  47     1.506552355546   109.71051351   355.57943974
 H     46  45  35     1.071307612220   106.59876516   332.85359943
 H     46  45  35     1.065129100156    40.29578815    69.83635334
 H     47  46  45     1.092931836850   113.46361592   291.37569603
 H     47  46  45     1.087658034494   108.38332752   172.20513822
 H     48  47  46     1.039711498446   107.11708296   258.50687903
 H     48  47  46     1.090962877462   107.97677017   137.29473131
 H     49  48  47     1.111170553966   111.58166596   242.41070000
 H     49  48  47     1.073033084299   100.22667184   121.31897640
 H     50  49  48     1.135121138910   110.52874515   222.05886747
 H     50  49  48     1.078934659745   115.18472517   110.11544088
 C     36  31  26     4.284787042549   169.58692289    87.93984048
 C     61  36  31     1.551322016862     8.33346158   323.33448841
 C     62  61  36     1.550516043129   107.60486514   187.77451238
 C     63  62  61     1.603402631905   105.14916365     1.85601372
 C     61  36  31     1.541071056116   120.87880979   310.72568931
 H     61  36  31     1.092520022700   106.44464439   190.79878183
 H     61  36  31     1.086738238952   107.35531142    78.48519636
 H     62  61  67     1.032182154467   107.52610609     1.88932332
 H     62  61  67     1.033247308247   115.82256822   250.35000873
 H     63  62  61     1.092291169973   111.57957974   243.12641541
 H     63  62  61     1.110540408990   105.66026180   126.29008143
 H     64  63  62     1.090458619114   112.93338886   236.85792353
 H     64  63  62     1.043359957062   103.71012748   119.52062715
 H     65  61  36     1.092657311329   116.77271584   129.87271278
 H     65  61  36     1.142322196230   116.69340538   253.79886222
 C     36  31  26     3.771166928154   107.80067523   220.00808189
 C     76  36  31     1.503529181626    92.96511093    76.19582078
 C     77  76  36     1.553994851986   111.49943221   209.20079602
 C     78  77  76     1.493084056576   106.56220268    11.15355550
 C     79  78  77     1.519012837339   106.51183738   354.85187120
 H     76  36  31     1.061932201226    24.97331635   298.38002649
 H     76  36  31     1.096631205100   103.59217662   183.50697357
 H     77  76  36     1.110000000000   111.73042038    82.24255198
 H     77  76  36     1.096403210502   109.98108613   324.51281793
 H     78  77  76     1.068503626573   114.64125618   252.54113606
 H     78  77  76     1.126499001331   109.67879242   133.05249553
 H     79  78  77     1.047568613505   106.79705576   237.71895086
 H     79  78  77     1.099363452185   109.84012158   116.77574796
 H     80  79  78     1.113058848399   111.08311624   235.37279106
 H     80  79  78     1.101362792181   113.68308462   121.22433857

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.829924037458     0.00000000     0.00000000
 C      2   1   0     2.875428050429   109.19267013     0.00000000
 C      3   2   1     2.869647290171   107.57217811   342.27812032
 C      1   2   3     2.773716304351   103.97425786    23.66592589
 H      1   2   3     2.156772841129   112.82821446   268.75276592
 H      1   2   3     2.046670242667   117.83459144   147.05099544
 H      2   1   3     2.154950752462   104.30682297   238.02975274
 H      2   1   3     2.039766572384   111.57528305   128.75926559
 H      3   2   1     2.048327148054   102.83905935   224.66115725
 H      3   2   1     2.103121712387   109.33924222   106.45333723
 H      4   3   2     2.074399469190   103.77791929   252.35447620
 H      4   3   2     2.048762953073   112.16021314   132.06547149
 H      5   1   2     2.093250244171   107.25230094   100.84686141
 H      5   1   2     2.086415123084   110.07285636   217.74441013
 C     15   5   1    11.625210589366   118.20373176   185.01052924
 C     16  15   5     2.847535754630    18.03282421   258.46598727
 C     17  16  15     2.919122294775   109.53404473   289.56312240
 C     18  17  16     2.911711710839   102.30387716    26.71126057
 C     16  15   5     2.873502422502    93.36150516   124.04000174
 H     16  15   5     2.183676466236   102.26887495    13.04223718
 H     16  15   5     1.935839731323   130.49921193   246.40697622
 H     17  16  15     2.022183565503   111.14248916   162.50784918
 H     17  16  15     2.024125172830   112.57461681    46.58045999
 H     18  17  16     1.925203422879   103.56812517   283.93202408
 H     18  17  16     2.025183446781   111.65525894   154.22256135
 H     19  18  17     1.994981651002   109.62780020   223.97642114
 H     19  18  17     2.080845055317   116.69494342   100.23675997
 H     20  16  15     2.076550220902   106.32242726   148.05573449
 H     20  16  15     2.129697039544   108.60364709   263.53372694
 C     26  18  17    10.037719338925   123.01262636   185.65603894
 C     31  26  18     2.867219631808    61.57984633    69.77466250
 C     32  31  26     2.926148017063   111.43283547   358.68608917
 C     33  32  31     2.883179630887   102.92671034   359.46954507
 C     31  26  18     2.828914341935    47.84069473   266.96119970
 H     31  26  18     2.087783937483   114.53966766   166.68494214
 H     31  26  18     2.150471807601   136.39361618   346.49323574
 H     32  31  26     2.128942348178   117.49686526   228.32997258
 H     32  31  26     2.087014089851   107.42172251   117.85238574
 H     33  32  31     2.136811533936   106.58921985   246.06616579
 H     33  32  31     1.948709925419   118.20974078   116.36420677
 H     34  33  32     2.113622989417   106.06043740   224.52397050
 H     34  33  32     2.023154602085   104.37755296   108.41429582
 H     35  31  26     2.051462877791   111.10610703   127.41159995
 H     35  31  26     2.025624231082   110.17019184   245.58916147
 C     45  35  31     7.639473536868   113.58621099   174.75962238
 C     46  45  35     2.873005276750   139.95197913   130.56519451
 C     47  46  45     2.918449382893   105.92421959    56.31394557
 C     48  47  46     2.899421285327   104.84523944    19.47011202
 C     49  48  47     2.846971358395   109.71051351   355.57943974
 H     46  45  35     2.024477992280   106.59876516   332.85359943
 H     46  45  35     2.012802296566    40.29578815    69.83635334
 H     47  46  45     2.065341854690   113.46361592   291.37569603
 H     47  46  45     2.055375812553   108.38332752   172.20513822
 H     48  47  46     1.964769990351   107.11708296   258.50687903
 H     48  47  46     2.061621060678   107.97677017   137.29473131
 H     49  48  47     2.099808035072   111.58166596   242.41070000
 H     49  48  47     2.027738661962   100.22667184   121.31897640
 H     50  49  48     2.145068081364   110.52874515   222.05886747
 H     50  49  48     2.038891023314   115.18472517   110.11544088
 C     36  31  26     8.097074052593   169.58692289    87.93984048
 C     61  36  31     2.931573757391     8.33346158   323.33448841
 C     62  61  36     2.930050687765   107.60486514   187.77451238
 C     63  62  61     3.029991856709   105.14916365     1.85601372
 C     61  36  31     2.912202248973   120.87880979   310.72568931
 H     61  36  31     2.064563638728   106.44464439   190.79878183
 H     61  36  31     2.053637650879   107.35531142    78.48519636
 H     62  61  67     1.950541592263   107.52610609     1.88932332
 H     62  61  67     1.952554441198   115.82256822   250.35000873
 H     63  62  61     2.064131169749   111.57957974   243.12641541
 H     63  62  61     2.098617233644   105.66026180   126.29008143
 H     64  63  62     2.060668150499   112.93338886   236.85792353
 H     64  63  62     1.971664577947   103.71012748   119.52062715
 H     65  61  36     2.064823076638   116.77271584   129.87271278
 H     65  61  36     2.158676107574   116.69340538   253.79886222
 C     36  31  26     7.126472699512   107.80067523   220.00808189
 C     76  36  31     2.841258387631    92.96511093    76.19582078
 C     77  76  36     2.936624683778   111.49943221   209.20079602
 C     78  77  76     2.821519961852   106.56220268    11.15355550
 C     79  78  77     2.870518256481   106.51183738   354.85187120
 H     76  36  31     2.006761033109    24.97331635   298.38002649
 H     76  36  31     2.072332647552   103.59217662   183.50697357
 H     77  76  36     2.097596008653   111.73042038    82.24255198
 H     77  76  36     2.071901800202   109.98108613   324.51281793
 H     78  77  76     2.019179227325   114.64125618   252.54113606
 H     78  77  76     2.128774602652   109.67879242   133.05249553
 H     79  78  77     1.979617786015   106.79705576   237.71895086
 H     79  78  77     2.077495846272   109.84012158   116.77574796
 H     80  79  78     2.103376394412   111.08311624   235.37279106
 H     80  79  78     2.081274051312   113.68308462   121.22433857

---------------------
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             ...     80180
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    145929
          la=0 lb=0:  28256 shell pairs
          la=1 lb=0:  25413 shell pairs
          la=1 lb=1:   5760 shell pairs
          la=2 lb=0:   9205 shell pairs
          la=2 lb=1:   4071 shell pairs
          la=2 lb=2:    761 shell pairs
          la=3 lb=0:   4188 shell pairs
          la=3 lb=1:   1799 shell pairs
          la=3 lb=2:    598 shell pairs
          la=3 lb=3:    129 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=   2910.680194122954 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 116.0 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            ....   2910.6801941230 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 5.648e-05
Time for diagonalization                   ...    0.287 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.252 sec
Total time needed                          ...    0.550 sec

Time for model grid setup =    0.935 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.9 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46867
Total number of batches                      ...      788
Average number of points per batch           ...       59
Average number of grid points per atom       ...      521
UseSFitting                                  ... on

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

Total number of grid points                  ...    95440
Total number of batches                      ...     1535
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1060
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                  ...   205670
Total number of batches                      ...     3256
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2285
UseSFitting                                  ... on

Time for X-Grid setup             =    4.437 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3740144575   0.000000000000 0.03453812  0.00042997  0.2345648 0.7000
  1  -1170.0345270791  -0.660512621596 0.02808430  0.00034455  0.1626649 0.7000
                               ***Turning on DIIS***
  2  -1170.4235220164  -0.388994937377 0.02071909  0.00022966  0.1205997 0.7000
  3  -1174.8349293657  -4.411407349279 0.05222603  0.00049995  0.0890175 0.0000
  4  -1170.9833806572   3.851548708523 0.00661067  0.00009367  0.0092451 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  -1171.24855656  -0.2651759044  0.000969  0.000969  0.003145  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.21805954   0.0304970256  0.000375  0.000445  0.002361  0.000039
  7  -1171.21819507  -0.0001355296  0.000140  0.000299  0.000815  0.000014
  8  -1171.21821614  -0.0000210712  0.000056  0.000044  0.000268  0.000004
  9  -1171.21821736  -0.0000012205  0.000011  0.000011  0.000036  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.746524210 Eh
New exchange energy                            =   -177.746570246 Eh
Exchange energy change after final integration =     -0.000046037 Eh
Total energy after final integration           =  -1171.218263392 Eh
Final COS-X integration done in                =    42.071 sec

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

Total Energy       :        -1171.21826339 Eh          -31870.46921 eV

Components:
Nuclear Repulsion  :         2910.68019412 Eh           79203.63472 eV
Electronic Energy  :        -4081.89845752 Eh         -111074.10393 eV
One Electron Energy:        -7374.12527682 Eh         -200660.15015 eV
Two Electron Energy:         3292.22681930 Eh           89586.04622 eV
Max COSX asymmetry :            0.00000629 Eh               0.00017 eV

Virial components:
Potential Energy   :        -2342.65093869 Eh          -63746.77287 eV
Kinetic Energy     :         1171.43267530 Eh           31876.30365 eV
Virial Ratio       :            1.99981697


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

  Last Energy change         ...    1.5580e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.9984e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.3834e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.4504e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.8768e-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     -11.218920      -305.2823 
   1   2.0000     -11.217504      -305.2438 
   2   2.0000     -11.213430      -305.1329 
   3   2.0000     -11.212011      -305.0943 
   4   2.0000     -11.210479      -305.0526 
   5   2.0000     -11.209765      -305.0332 
   6   2.0000     -11.209378      -305.0227 
   7   2.0000     -11.209137      -305.0161 
   8   2.0000     -11.208752      -305.0057 
   9   2.0000     -11.208488      -304.9985 
  10   2.0000     -11.208412      -304.9964 
  11   2.0000     -11.208299      -304.9933 
  12   2.0000     -11.208063      -304.9869 
  13   2.0000     -11.207832      -304.9806 
  14   2.0000     -11.207636      -304.9753 
  15   2.0000     -11.205067      -304.9054 
  16   2.0000     -11.204891      -304.9006 
  17   2.0000     -11.204678      -304.8948 
  18   2.0000     -11.204625      -304.8933 
  19   2.0000     -11.204212      -304.8821 
  20   2.0000     -11.204077      -304.8784 
  21   2.0000     -11.203470      -304.8619 
  22   2.0000     -11.202475      -304.8348 
  23   2.0000     -11.201094      -304.7973 
  24   2.0000     -11.199919      -304.7653 
  25   2.0000     -11.199331      -304.7493 
  26   2.0000     -11.198899      -304.7375 
  27   2.0000     -11.198840      -304.7359 
  28   2.0000     -11.196784      -304.6800 
  29   2.0000     -11.196296      -304.6667 
  30   2.0000      -1.122496       -30.5447 
  31   2.0000      -1.117303       -30.4033 
  32   2.0000      -1.115282       -30.3484 
  33   2.0000      -1.114774       -30.3345 
  34   2.0000      -1.109098       -30.1801 
  35   2.0000      -1.095221       -29.8025 
  36   2.0000      -0.975894       -26.5554 
  37   2.0000      -0.975431       -26.5428 
  38   2.0000      -0.973158       -26.4810 
  39   2.0000      -0.967230       -26.3197 
  40   2.0000      -0.965558       -26.2742 
  41   2.0000      -0.965235       -26.2654 
  42   2.0000      -0.961257       -26.1571 
  43   2.0000      -0.957532       -26.0558 
  44   2.0000      -0.953085       -25.9348 
  45   2.0000      -0.950952       -25.8767 
  46   2.0000      -0.949414       -25.8349 
  47   2.0000      -0.947821       -25.7915 
  48   2.0000      -0.782864       -21.3028 
  49   2.0000      -0.781868       -21.2757 
  50   2.0000      -0.774146       -21.0656 
  51   2.0000      -0.771179       -20.9848 
  52   2.0000      -0.770505       -20.9665 
  53   2.0000      -0.769748       -20.9459 
  54   2.0000      -0.768920       -20.9234 
  55   2.0000      -0.765896       -20.8411 
  56   2.0000      -0.762818       -20.7573 
  57   2.0000      -0.761921       -20.7329 
  58   2.0000      -0.758174       -20.6310 
  59   2.0000      -0.756467       -20.5845 
  60   2.0000      -0.665308       -18.1039 
  61   2.0000      -0.660296       -17.9676 
  62   2.0000      -0.659474       -17.9452 
  63   2.0000      -0.659114       -17.9354 
  64   2.0000      -0.657188       -17.8830 
  65   2.0000      -0.649539       -17.6749 
  66   2.0000      -0.646985       -17.6054 
  67   2.0000      -0.644112       -17.5272 
  68   2.0000      -0.640886       -17.4394 
  69   2.0000      -0.639361       -17.3979 
  70   2.0000      -0.632911       -17.2224 
  71   2.0000      -0.631177       -17.1752 
  72   2.0000      -0.585997       -15.9458 
  73   2.0000      -0.584920       -15.9165 
  74   2.0000      -0.582183       -15.8420 
  75   2.0000      -0.580076       -15.7847 
  76   2.0000      -0.578562       -15.7435 
  77   2.0000      -0.572992       -15.5919 
  78   2.0000      -0.570216       -15.5164 
  79   2.0000      -0.569670       -15.5015 
  80   2.0000      -0.565520       -15.3886 
  81   2.0000      -0.561249       -15.2724 
  82   2.0000      -0.559248       -15.2179 
  83   2.0000      -0.558442       -15.1960 
  84   2.0000      -0.494291       -13.4503 
  85   2.0000      -0.492544       -13.4028 
  86   2.0000      -0.489100       -13.3091 
  87   2.0000      -0.486912       -13.2495 
  88   2.0000      -0.483714       -13.1625 
  89   2.0000      -0.480819       -13.0838 
  90   2.0000      -0.480493       -13.0749 
  91   2.0000      -0.479560       -13.0495 
  92   2.0000      -0.477074       -12.9818 
  93   2.0000      -0.475855       -12.9487 
  94   2.0000      -0.475252       -12.9323 
  95   2.0000      -0.473120       -12.8743 
  96   2.0000      -0.468775       -12.7560 
  97   2.0000      -0.468567       -12.7504 
  98   2.0000      -0.465547       -12.6682 
  99   2.0000      -0.462335       -12.5808 
 100   2.0000      -0.461761       -12.5652 
 101   2.0000      -0.460118       -12.5204 
 102   2.0000      -0.457097       -12.4382 
 103   2.0000      -0.456770       -12.4293 
 104   2.0000      -0.453215       -12.3326 
 105   2.0000      -0.452754       -12.3201 
 106   2.0000      -0.449742       -12.2381 
 107   2.0000      -0.447536       -12.1781 
 108   2.0000      -0.446732       -12.1562 
 109   2.0000      -0.446546       -12.1511 
 110   2.0000      -0.445329       -12.1180 
 111   2.0000      -0.442183       -12.0324 
 112   2.0000      -0.441713       -12.0196 
 113   2.0000      -0.440340       -11.9823 
 114   2.0000      -0.439059       -11.9474 
 115   2.0000      -0.438448       -11.9308 
 116   2.0000      -0.435106       -11.8398 
 117   2.0000      -0.433399       -11.7934 
 118   2.0000      -0.427301       -11.6274 
 119   2.0000      -0.427071       -11.6212 
 120   0.0000       0.103812         2.8249 
 121   0.0000       0.118184         3.2160 
 122   0.0000       0.123045         3.3482 
 123   0.0000       0.129110         3.5133 
 124   0.0000       0.131533         3.5792 
 125   0.0000       0.139134         3.7860 
 126   0.0000       0.144078         3.9205 
 127   0.0000       0.147656         4.0179 
 128   0.0000       0.152374         4.1463 
 129   0.0000       0.153295         4.1714 
 130   0.0000       0.158063         4.3011 
 131   0.0000       0.159478         4.3396 
 132   0.0000       0.166127         4.5205 
 133   0.0000       0.168984         4.5983 
 134   0.0000       0.171726         4.6729 
 135   0.0000       0.174782         4.7561 
 136   0.0000       0.178605         4.8601 
 137   0.0000       0.179893         4.8951 
 138   0.0000       0.184308         5.0153 
 139   0.0000       0.186139         5.0651 
 140   0.0000       0.189017         5.1434 
 141   0.0000       0.190672         5.1885 
 142   0.0000       0.192415         5.2359 
 143   0.0000       0.195051         5.3076 
 144   0.0000       0.196910         5.3582 
 145   0.0000       0.199888         5.4392 
 146   0.0000       0.200757         5.4629 
 147   0.0000       0.205685         5.5970 
 148   0.0000       0.208629         5.6771 
 149   0.0000       0.210659         5.7323 
 150   0.0000       0.212254         5.7757 
 151   0.0000       0.215447         5.8626 
 152   0.0000       0.217719         5.9244 
 153   0.0000       0.220019         5.9870 
 154   0.0000       0.223913         6.0930 
 155   0.0000       0.226576         6.1655 
 156   0.0000       0.229319         6.2401 
 157   0.0000       0.236247         6.4286 
 158   0.0000       0.239739         6.5236 
 159   0.0000       0.242035         6.5861 
 160   0.0000       0.245178         6.6716 
 161   0.0000       0.252233         6.8636 
 162   0.0000       0.252651         6.8750 
 163   0.0000       0.255170         6.9435 
 164   0.0000       0.258824         7.0429 
 165   0.0000       0.261543         7.1170 
 166   0.0000       0.266348         7.2477 
 167   0.0000       0.268313         7.3012 
 168   0.0000       0.269544         7.3347 
 169   0.0000       0.270304         7.3553 
 170   0.0000       0.276283         7.5180 
 171   0.0000       0.279567         7.6074 
 172   0.0000       0.280318         7.6278 
 173   0.0000       0.282637         7.6909 
 174   0.0000       0.285670         7.7735 
 175   0.0000       0.287292         7.8176 
 176   0.0000       0.288352         7.8464 
 177   0.0000       0.290225         7.8974 
 178   0.0000       0.292759         7.9664 
 179   0.0000       0.294133         8.0038 
 180   0.0000       0.295902         8.0519 
 181   0.0000       0.297688         8.1005 
 182   0.0000       0.299071         8.1381 
 183   0.0000       0.300775         8.1845 
 184   0.0000       0.302876         8.2417 
 185   0.0000       0.304624         8.2892 
 186   0.0000       0.310598         8.4518 
 187   0.0000       0.311993         8.4898 
 188   0.0000       0.315422         8.5831 
 189   0.0000       0.317087         8.6284 
 190   0.0000       0.318132         8.6568 
 191   0.0000       0.320803         8.7295 
 192   0.0000       0.325463         8.8563 
 193   0.0000       0.327708         8.9174 
 194   0.0000       0.331247         9.0137 
 195   0.0000       0.334605         9.1051 
 196   0.0000       0.336612         9.1597 
 197   0.0000       0.339096         9.2273 
 198   0.0000       0.339840         9.2475 
 199   0.0000       0.346269         9.4224 
 200   0.0000       0.349189         9.5019 
 201   0.0000       0.356470         9.7000 
 202   0.0000       0.357693         9.7333 
 203   0.0000       0.359432         9.7806 
 204   0.0000       0.362143         9.8544 
 205   0.0000       0.365192         9.9374 
 206   0.0000       0.367368         9.9966 
 207   0.0000       0.368409        10.0249 
 208   0.0000       0.370871        10.0919 
 209   0.0000       0.373782        10.1711 
 210   0.0000       0.375739        10.2244 
 211   0.0000       0.378295        10.2939 
 212   0.0000       0.387571        10.5463 
 213   0.0000       0.389073        10.5872 
 214   0.0000       0.390678        10.6309 
 215   0.0000       0.393467        10.7068 
 216   0.0000       0.396888        10.7999 
 217   0.0000       0.399235        10.8637 
 218   0.0000       0.402424        10.9505 
 219   0.0000       0.406920        11.0729 
 220   0.0000       0.409319        11.1381 
 221   0.0000       0.411463        11.1965 
 222   0.0000       0.415375        11.3029 
 223   0.0000       0.417899        11.3716 
 224   0.0000       0.423152        11.5145 
 225   0.0000       0.426884        11.6161 
 226   0.0000       0.433022        11.7831 
 227   0.0000       0.435834        11.8597 
 228   0.0000       0.437496        11.9049 
 229   0.0000       0.443316        12.0632 
 230   0.0000       0.447173        12.1682 
 231   0.0000       0.449764        12.2387 
 232   0.0000       0.453257        12.3338 
 233   0.0000       0.454353        12.3636 
 234   0.0000       0.460152        12.5214 
 235   0.0000       0.466256        12.6875 
 236   0.0000       0.470455        12.8017 
 237   0.0000       0.477393        12.9905 
 238   0.0000       0.479528        13.0486 
 239   0.0000       0.482973        13.1424 
 240   0.0000       0.483694        13.1620 
 241   0.0000       0.488754        13.2997 
 242   0.0000       0.494663        13.4605 
 243   0.0000       0.499232        13.5848 
 244   0.0000       0.504415        13.7258 
 245   0.0000       0.505376        13.7520 
 246   0.0000       0.507589        13.8122 
 247   0.0000       0.509334        13.8597 
 248   0.0000       0.513435        13.9713 
 249   0.0000       0.517747        14.0886 
 250   0.0000       0.521844        14.2001 
 251   0.0000       0.523586        14.2475 
 252   0.0000       0.526436        14.3250 
 253   0.0000       0.528934        14.3930 
 254   0.0000       0.530661        14.4400 
 255   0.0000       0.534451        14.5431 
 256   0.0000       0.535153        14.5623 
 257   0.0000       0.537590        14.6286 
 258   0.0000       0.542577        14.7643 
 259   0.0000       0.545066        14.8320 
 260   0.0000       0.546903        14.8820 
 261   0.0000       0.550474        14.9792 
 262   0.0000       0.550850        14.9894 
 263   0.0000       0.551799        15.0152 
 264   0.0000       0.554924        15.1003 
 265   0.0000       0.557901        15.1813 
 266   0.0000       0.561629        15.2827 
 267   0.0000       0.564006        15.3474 
 268   0.0000       0.567917        15.4538 
 269   0.0000       0.570430        15.5222 
 270   0.0000       0.572165        15.5694 
 271   0.0000       0.573652        15.6099 
 272   0.0000       0.576376        15.6840 
 273   0.0000       0.579797        15.7771 
 274   0.0000       0.581004        15.8099 
 275   0.0000       0.583162        15.8686 
 276   0.0000       0.584639        15.9088 
 277   0.0000       0.586508        15.9597 
 278   0.0000       0.590552        16.0697 
 279   0.0000       0.592001        16.1092 
 280   0.0000       0.592790        16.1306 
 281   0.0000       0.595392        16.2014 
 282   0.0000       0.597500        16.2588 
 283   0.0000       0.598866        16.2960 
 284   0.0000       0.599713        16.3190 
 285   0.0000       0.600076        16.3289 
 286   0.0000       0.604065        16.4374 
 287   0.0000       0.604489        16.4490 
 288   0.0000       0.607180        16.5222 
 289   0.0000       0.610299        16.6071 
 290   0.0000       0.612082        16.6556 
 291   0.0000       0.613217        16.6865 
 292   0.0000       0.614804        16.7297 
 293   0.0000       0.616192        16.7674 
 294   0.0000       0.617170        16.7941 
 295   0.0000       0.619748        16.8642 
 296   0.0000       0.621360        16.9081 
 297   0.0000       0.622701        16.9445 
 298   0.0000       0.629152        17.1201 
 299   0.0000       0.629925        17.1411 
 300   0.0000       0.633211        17.2305 
 301   0.0000       0.634993        17.2790 
 302   0.0000       0.638303        17.3691 
 303   0.0000       0.641140        17.4463 
 304   0.0000       0.642195        17.4750 
 305   0.0000       0.643877        17.5208 
 306   0.0000       0.646302        17.5868 
 307   0.0000       0.649162        17.6646 
 308   0.0000       0.650345        17.6968 
 309   0.0000       0.653888        17.7932 
 310   0.0000       0.655154        17.8276 
 311   0.0000       0.657654        17.8957 
 312   0.0000       0.658990        17.9320 
 313   0.0000       0.661466        17.9994 
 314   0.0000       0.662990        18.0409 
 315   0.0000       0.667857        18.1733 
 316   0.0000       0.671998        18.2860 
 317   0.0000       0.674911        18.3653 
 318   0.0000       0.679250        18.4833 
 319   0.0000       0.683949        18.6112 
 320   0.0000       0.686086        18.6694 
 321   0.0000       0.687746        18.7145 
 322   0.0000       0.690360        18.7856 
 323   0.0000       0.694353        18.8943 
 324   0.0000       0.694764        18.9055 
 325   0.0000       0.697092        18.9688 
 326   0.0000       0.701026        19.0759 
 327   0.0000       0.704680        19.1753 
 328   0.0000       0.705003        19.1841 
 329   0.0000       0.708359        19.2754 
 330   0.0000       0.709459        19.3053 
 331   0.0000       0.711642        19.3648 
 332   0.0000       0.714140        19.4327 
 333   0.0000       0.718245        19.5444 
 334   0.0000       0.719591        19.5811 
 335   0.0000       0.723858        19.6972 
 336   0.0000       0.731056        19.8931 
 337   0.0000       0.734453        19.9855 
 338   0.0000       0.735988        20.0272 
 339   0.0000       0.738095        20.0846 
 340   0.0000       0.742823        20.2132 
 341   0.0000       0.745389        20.2831 
 342   0.0000       0.746509        20.3135 
 343   0.0000       0.749828        20.4039 
 344   0.0000       0.751385        20.4462 
 345   0.0000       0.757490        20.6123 
 346   0.0000       0.760061        20.6823 
 347   0.0000       0.764171        20.7941 
 348   0.0000       0.768172        20.9030 
 349   0.0000       0.769623        20.9425 
 350   0.0000       0.771163        20.9844 
 351   0.0000       0.776701        21.1351 
 352   0.0000       0.780683        21.2435 
 353   0.0000       0.784786        21.3551 
 354   0.0000       0.788624        21.4595 
 355   0.0000       0.795492        21.6464 
 356   0.0000       0.796269        21.6676 
 357   0.0000       0.801721        21.8159 
 358   0.0000       0.805886        21.9293 
 359   0.0000       0.810593        22.0573 
 360   0.0000       0.811186        22.0735 
 361   0.0000       0.818419        22.2703 
 362   0.0000       0.824593        22.4383 
 363   0.0000       0.839874        22.8541 
 364   0.0000       0.842180        22.9169 
 365   0.0000       0.843107        22.9421 
 366   0.0000       0.845800        23.0154 
 367   0.0000       0.847049        23.0494 
 368   0.0000       0.857326        23.3290 
 369   0.0000       0.861484        23.4422 
 370   0.0000       0.864744        23.5309 
 371   0.0000       0.868310        23.6279 
 372   0.0000       0.870608        23.6904 
 373   0.0000       0.873516        23.7696 
 374   0.0000       0.875504        23.8237 
 375   0.0000       0.877927        23.8896 
 376   0.0000       0.882740        24.0206 
 377   0.0000       0.884220        24.0608 
 378   0.0000       0.887787        24.1579 
 379   0.0000       0.891826        24.2678 
 380   0.0000       0.897744        24.4289 
 381   0.0000       0.904986        24.6259 
 382   0.0000       0.907427        24.6923 
 383   0.0000       0.911496        24.8031 
 384   0.0000       0.915523        24.9126 
 385   0.0000       0.916994        24.9527 
 386   0.0000       0.927054        25.2264 
 387   0.0000       0.938823        25.5467 
 388   0.0000       0.946590        25.7580 
 389   0.0000       0.960262        26.1301 
 390   0.0000       0.963107        26.2075 
 391   0.0000       0.975178        26.5359 
 392   0.0000       0.980401        26.6781 
 393   0.0000       0.982750        26.7420 
 394   0.0000       0.997128        27.1332 
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 1199   0.0000       4.881754       132.8393 
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 1205   0.0000       4.982159       135.5714 
 1206   0.0000       4.991356       135.8217 
 1207   0.0000       5.026021       136.7650 
 1208   0.0000       5.027909       136.8164 
 1209   0.0000       5.035915       137.0342 
 1210   0.0000       5.053286       137.5069 
 1211   0.0000       5.072382       138.0265 
 1212   0.0000       5.076617       138.1418 
 1213   0.0000       5.085877       138.3937 
 1214   0.0000       5.094916       138.6397 
 1215   0.0000       5.111587       139.0934 
 1216   0.0000       5.125356       139.4680 
 1217   0.0000       5.126112       139.4886 
 1218   0.0000       5.145834       140.0253 
 1219   0.0000       5.159046       140.3848 
 1220   0.0000       5.163852       140.5156 
 1221   0.0000       5.166849       140.5971 
 1222   0.0000       5.175779       140.8401 
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 1224   0.0000       5.191257       141.2613 
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 1227   0.0000       5.240103       142.5905 
 1228   0.0000       5.246382       142.7613 
 1229   0.0000       5.254714       142.9880 
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 1232   0.0000       5.267781       143.3436 
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 1234   0.0000       5.280982       143.7028 
 1235   0.0000       5.284121       143.7882 
 1236   0.0000       5.289025       143.9217 
 1237   0.0000       5.298557       144.1811 
 1238   0.0000       5.304315       144.3378 
 1239   0.0000       5.306235       144.3900 
 1240   0.0000       5.311621       144.5365 
 1241   0.0000       5.314534       144.6158 
 1242   0.0000       5.318693       144.7290 
 1243   0.0000       5.324522       144.8876 
 1244   0.0000       5.338359       145.2641 
 1245   0.0000       5.361642       145.8977 
 1246   0.0000       5.384284       146.5138 
 1247   0.0000       5.385894       146.5576 
 1248   0.0000       5.398143       146.8909 
 1249   0.0000       5.401597       146.9849 
 1250   0.0000       5.402854       147.0191 
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 1255   0.0000       5.436033       147.9220 
 1256   0.0000       5.450943       148.3277 
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 1259   0.0000       5.469945       148.8448 
 1260   0.0000      23.294488       633.8752 
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 1262   0.0000      23.329007       634.8145 
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 1266   0.0000      23.540824       640.5784 
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 1283   0.0000      23.738318       645.9525 
 1284   0.0000      23.745266       646.1415 
 1285   0.0000      23.751756       646.3181 
 1286   0.0000      23.762008       646.5971 
 1287   0.0000      23.770524       646.8288 
 1288   0.0000      23.789062       647.3333 
 1289   0.0000      23.830664       648.4653 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.160841
   1 C :   -0.173046
   2 C :   -0.138993
   3 C :   -0.176336
   4 C :   -0.145223
   5 H :    0.064457
   6 H :    0.086541
   7 H :    0.069548
   8 H :    0.087960
   9 H :    0.079430
  10 H :    0.084210
  11 H :    0.082210
  12 H :    0.100887
  13 H :    0.077486
  14 H :    0.060944
  15 C :   -0.161581
  16 C :   -0.143450
  17 C :   -0.126540
  18 C :   -0.206460
  19 C :   -0.163713
  20 H :    0.074561
  21 H :    0.080164
  22 H :    0.077388
  23 H :    0.069428
  24 H :    0.060069
  25 H :    0.108059
  26 H :    0.077536
  27 H :    0.089252
  28 H :    0.085612
  29 H :    0.078380
  30 C :   -0.109701
  31 C :   -0.225448
  32 C :   -0.131734
  33 C :   -0.206507
  34 C :   -0.115362
  35 H :    0.038187
  36 H :    0.080275
  37 H :    0.092710
  38 H :    0.080990
  39 H :    0.077788
  40 H :    0.087721
  41 H :    0.097387
  42 H :    0.057498
  43 H :    0.098936
  44 H :    0.076195
  45 C :   -0.117206
  46 C :   -0.156066
  47 C :   -0.153368
  48 C :   -0.132851
  49 C :   -0.213380
  50 H :    0.074500
  51 H :    0.079850
  52 H :    0.085491
  53 H :    0.070710
  54 H :    0.077487
  55 H :    0.078020
  56 H :    0.074900
  57 H :    0.083174
  58 H :    0.079558
  59 H :    0.069164
  60 C :   -0.121692
  61 C :   -0.190768
  62 C :   -0.204470
  63 C :   -0.112873
  64 C :   -0.199410
  65 H :    0.081735
  66 H :    0.084616
  67 H :    0.078544
  68 H :    0.088084
  69 H :    0.082905
  70 H :    0.080868
  71 H :    0.084743
  72 H :    0.078386
  73 H :    0.093209
  74 H :    0.080794
  75 C :   -0.139730
  76 C :   -0.154839
  77 C :   -0.183421
  78 C :   -0.114524
  79 C :   -0.189642
  80 H :    0.083153
  81 H :    0.074321
  82 H :    0.079137
  83 H :    0.070230
  84 H :    0.080206
  85 H :    0.078026
  86 H :    0.073048
  87 H :    0.080466
  88 H :    0.080412
  89 H :    0.081631
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.275299
   1 C :   -0.251676
   2 C :   -0.245897
   3 C :   -0.224341
   4 C :   -0.249065
   5 H :    0.129077
   6 H :    0.122222
   7 H :    0.130646
   8 H :    0.119430
   9 H :    0.126992
  10 H :    0.125583
  11 H :    0.128538
  12 H :    0.116605
  13 H :    0.125685
  14 H :    0.121291
  15 C :   -0.247925
  16 C :   -0.246308
  17 C :   -0.228245
  18 C :   -0.241188
  19 C :   -0.237977
  20 H :    0.132493
  21 H :    0.107027
  22 H :    0.114937
  23 H :    0.120352
  24 H :    0.119683
  25 H :    0.120804
  26 H :    0.114901
  27 H :    0.121840
  28 H :    0.120330
  29 H :    0.126675
  30 C :   -0.259200
  31 C :   -0.253826
  32 C :   -0.239654
  33 C :   -0.236315
  34 C :   -0.232761
  35 H :    0.130218
  36 H :    0.131261
  37 H :    0.121442
  38 H :    0.122149
  39 H :    0.131715
  40 H :    0.109049
  41 H :    0.127304
  42 H :    0.115328
  43 H :    0.120073
  44 H :    0.119016
  45 C :   -0.242678
  46 C :   -0.236902
  47 C :   -0.231368
  48 C :   -0.244600
  49 C :   -0.254132
  50 H :    0.121028
  51 H :    0.118879
  52 H :    0.118770
  53 H :    0.122013
  54 H :    0.111226
  55 H :    0.121184
  56 H :    0.132221
  57 H :    0.123971
  58 H :    0.125914
  59 H :    0.117510
  60 C :   -0.236452
  61 C :   -0.244828
  62 C :   -0.228697
  63 C :   -0.224155
  64 C :   -0.237979
  65 H :    0.123229
  66 H :    0.120936
  67 H :    0.112712
  68 H :    0.105289
  69 H :    0.116233
  70 H :    0.119162
  71 H :    0.115701
  72 H :    0.109450
  73 H :    0.115535
  74 H :    0.126267
  75 C :   -0.240860
  76 C :   -0.248825
  77 C :   -0.243161
  78 C :   -0.250167
  79 C :   -0.237814
  80 H :    0.117137
  81 H :    0.125432
  82 H :    0.121003
  83 H :    0.125813
  84 H :    0.116113
  85 H :    0.125426
  86 H :    0.119809
  87 H :    0.126978
  88 H :    0.123275
  89 H :    0.121412

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.756789  s :     2.756789
      pz      :     1.019744  p :     3.020532
      px      :     1.006642
      py      :     0.994146
      dz2     :     0.109590  d :     0.449739
      dxz     :     0.108569
      dyz     :     0.075341
      dx2y2   :     0.115308
      dxy     :     0.040931
      f0      :     0.006818  f :     0.048240
      f+1     :     0.010626
      f-1     :     0.008082
      f+2     :     0.007097
      f-2     :     0.007274
      f+3     :     0.003022
      f-3     :     0.005320
  1 C s       :     2.765600  s :     2.765600
      pz      :     1.006389  p :     3.009012
      px      :     0.996901
      py      :     1.005722
      dz2     :     0.093623  d :     0.433084
      dxz     :     0.106804
      dyz     :     0.075995
      dx2y2   :     0.058552
      dxy     :     0.098110
      f0      :     0.009308  f :     0.043981
      f+1     :     0.008755
      f-1     :     0.005031
      f+2     :     0.005877
      f-2     :     0.004759
      f+3     :     0.005909
      f-3     :     0.004343
  2 C s       :     2.768275  s :     2.768275
      pz      :     1.004586  p :     3.021279
      px      :     1.007196
      py      :     1.009498
      dz2     :     0.074765  d :     0.412710
      dxz     :     0.094567
      dyz     :     0.101874
      dx2y2   :     0.074682
      dxy     :     0.066823
      f0      :     0.010455  f :     0.043633
      f+1     :     0.007189
      f-1     :     0.003464
      f+2     :     0.006823
      f-2     :     0.004528
      f+3     :     0.004661
      f-3     :     0.006513
  3 C s       :     2.777972  s :     2.777972
      pz      :     1.010674  p :     3.028732
      px      :     0.997545
      py      :     1.020513
      dz2     :     0.102871  d :     0.377510
      dxz     :     0.092032
      dyz     :     0.053398
      dx2y2   :     0.059730
      dxy     :     0.069480
      f0      :     0.006130  f :     0.040127
      f+1     :     0.008379
      f-1     :     0.008034
      f+2     :     0.006022
      f-2     :     0.004744
      f+3     :     0.002103
      f-3     :     0.004715
  4 C s       :     2.769128  s :     2.769128
      pz      :     0.992840  p :     3.011134
      px      :     1.005806
      py      :     1.012489
      dz2     :     0.072775  d :     0.425201
      dxz     :     0.100070
      dyz     :     0.089952
      dx2y2   :     0.090733
      dxy     :     0.071672
      f0      :     0.005627  f :     0.043601
      f+1     :     0.010990
      f-1     :     0.003322
      f+2     :     0.005582
      f-2     :     0.005559
      f+3     :     0.008260
      f-3     :     0.004263
  5 H s       :     0.821199  s :     0.821199
      pz      :     0.010255  p :     0.049724
      px      :     0.010008
      py      :     0.029461
  6 H s       :     0.818874  s :     0.818874
      pz      :     0.015491  p :     0.058904
      px      :     0.028527
      py      :     0.014886
  7 H s       :     0.818728  s :     0.818728
      pz      :     0.011182  p :     0.050626
      px      :     0.015582
      py      :     0.023862
  8 H s       :     0.820262  s :     0.820262
      pz      :     0.021636  p :     0.060308
      px      :     0.015887
      py      :     0.022786
  9 H s       :     0.813509  s :     0.813509
      pz      :     0.017855  p :     0.059499
      px      :     0.013539
      py      :     0.028105
 10 H s       :     0.819722  s :     0.819722
      pz      :     0.016267  p :     0.054695
      px      :     0.014295
      py      :     0.024132
 11 H s       :     0.813654  s :     0.813654
      pz      :     0.012931  p :     0.057807
      px      :     0.012339
      py      :     0.032537
 12 H s       :     0.823212  s :     0.823212
      pz      :     0.012685  p :     0.060183
      px      :     0.027412
      py      :     0.020086
 13 H s       :     0.818846  s :     0.818846
      pz      :     0.015367  p :     0.055470
      px      :     0.013547
      py      :     0.026555
 14 H s       :     0.822867  s :     0.822867
      pz      :     0.022543  p :     0.055843
      px      :     0.012745
      py      :     0.020554
 15 C s       :     2.761272  s :     2.761272
      pz      :     1.015559  p :     3.023728
      px      :     1.016650
      py      :     0.991519
      dz2     :     0.110474  d :     0.418611
      dxz     :     0.092974
      dyz     :     0.072974
      dx2y2   :     0.090792
      dxy     :     0.051398
      f0      :     0.008193  f :     0.044315
      f+1     :     0.007439
      f-1     :     0.006744
      f+2     :     0.006447
      f-2     :     0.008562
      f+3     :     0.001739
      f-3     :     0.005191
 16 C s       :     2.759627  s :     2.759627
      pz      :     0.999653  p :     3.020488
      px      :     1.006280
      py      :     1.014555
      dz2     :     0.064990  d :     0.423740
      dxz     :     0.118926
      dyz     :     0.091415
      dx2y2   :     0.059319
      dxy     :     0.089090
      f0      :     0.007845  f :     0.042452
      f+1     :     0.005583
      f-1     :     0.005661
      f+2     :     0.005856
      f-2     :     0.006584
      f+3     :     0.004693
      f-3     :     0.006231
 17 C s       :     2.761389  s :     2.761389
      pz      :     1.000332  p :     3.039558
      px      :     1.011004
      py      :     1.028222
      dz2     :     0.082266  d :     0.385520
      dxz     :     0.098004
      dyz     :     0.072686
      dx2y2   :     0.051362
      dxy     :     0.081202
      f0      :     0.008115  f :     0.041778
      f+1     :     0.004829
      f-1     :     0.008412
      f+2     :     0.005539
      f-2     :     0.004874
      f+3     :     0.005302
      f-3     :     0.004708
 18 C s       :     2.771297  s :     2.771297
      pz      :     1.002838  p :     3.027050
      px      :     1.008054
      py      :     1.016158
      dz2     :     0.086204  d :     0.402000
      dxz     :     0.063296
      dyz     :     0.107746
      dx2y2   :     0.066677
      dxy     :     0.078078
      f0      :     0.006041  f :     0.040841
      f+1     :     0.008121
      f-1     :     0.004939
      f+2     :     0.006931
      f-2     :     0.005274
      f+3     :     0.003269
      f-3     :     0.006266
 19 C s       :     2.777964  s :     2.777964
      pz      :     1.005135  p :     3.016853
      px      :     1.007851
      py      :     1.003867
      dz2     :     0.076850  d :     0.401430
      dxz     :     0.107108
      dyz     :     0.062577
      dx2y2   :     0.072902
      dxy     :     0.081994
      f0      :     0.007042  f :     0.041730
      f+1     :     0.007003
      f-1     :     0.004793
      f+2     :     0.005349
      f-2     :     0.006838
      f+3     :     0.007493
      f-3     :     0.003211
 20 H s       :     0.819721  s :     0.819721
      pz      :     0.010283  p :     0.047786
      px      :     0.009085
      py      :     0.028417
 21 H s       :     0.823408  s :     0.823408
      pz      :     0.016691  p :     0.069565
      px      :     0.033483
      py      :     0.019391
 22 H s       :     0.823399  s :     0.823399
      pz      :     0.022490  p :     0.061664
      px      :     0.022789
      py      :     0.016385
 23 H s       :     0.818235  s :     0.818235
      pz      :     0.018959  p :     0.061412
      px      :     0.020446
      py      :     0.022008
 24 H s       :     0.807529  s :     0.807529
      pz      :     0.019814  p :     0.072789
      px      :     0.025103
      py      :     0.027872
 25 H s       :     0.817105  s :     0.817105
      pz      :     0.022657  p :     0.062091
      px      :     0.026055
      py      :     0.013379
 26 H s       :     0.820487  s :     0.820487
      pz      :     0.023671  p :     0.064611
      px      :     0.014828
      py      :     0.026113
 27 H s       :     0.821267  s :     0.821267
      pz      :     0.011657  p :     0.056893
      px      :     0.027947
      py      :     0.017288
 28 H s       :     0.822081  s :     0.822081
      pz      :     0.024071  p :     0.057589
      px      :     0.020108
      py      :     0.013410
 29 H s       :     0.820612  s :     0.820612
      pz      :     0.011733  p :     0.052712
      px      :     0.013847
      py      :     0.027132
 30 C s       :     2.768312  s :     2.768312
      pz      :     1.004637  p :     3.021494
      px      :     1.013593
      py      :     1.003265
      dz2     :     0.049819  d :     0.424449
      dxz     :     0.103106
      dyz     :     0.096240
      dx2y2   :     0.099716
      dxy     :     0.075568
      f0      :     0.004019  f :     0.044945
      f+1     :     0.006379
      f-1     :     0.007585
      f+2     :     0.005983
      f-2     :     0.005020
      f+3     :     0.008815
      f-3     :     0.007143
 31 C s       :     2.777563  s :     2.777563
      pz      :     1.005943  p :     3.018912
      px      :     1.001579
      py      :     1.011390
      dz2     :     0.110004  d :     0.415960
      dxz     :     0.050238
      dyz     :     0.060656
      dx2y2   :     0.081786
      dxy     :     0.113275
      f0      :     0.005057  f :     0.041391
      f+1     :     0.002781
      f-1     :     0.004808
      f+2     :     0.006824
      f-2     :     0.008100
      f+3     :     0.006581
      f-3     :     0.007241
 32 C s       :     2.770146  s :     2.770146
      pz      :     1.008715  p :     3.031703
      px      :     1.005816
      py      :     1.017172
      dz2     :     0.070738  d :     0.395377
      dxz     :     0.096715
      dyz     :     0.070864
      dx2y2   :     0.090636
      dxy     :     0.066424
      f0      :     0.005136  f :     0.042427
      f+1     :     0.007495
      f-1     :     0.004812
      f+2     :     0.006516
      f-2     :     0.005465
      f+3     :     0.006569
      f-3     :     0.006433
 33 C s       :     2.781476  s :     2.781476
      pz      :     1.024083  p :     3.023667
      px      :     1.004230
      py      :     0.995355
      dz2     :     0.088468  d :     0.391704
      dxz     :     0.036056
      dyz     :     0.094753
      dx2y2   :     0.107660
      dxy     :     0.064766
      f0      :     0.003783  f :     0.039468
      f+1     :     0.003964
      f-1     :     0.007341
      f+2     :     0.006238
      f-2     :     0.006641
      f+3     :     0.006364
      f-3     :     0.005138
 34 C s       :     2.769206  s :     2.769206
      pz      :     1.022185  p :     3.033413
      px      :     1.020129
      py      :     0.991099
      dz2     :     0.080980  d :     0.389665
      dxz     :     0.059725
      dyz     :     0.065330
      dx2y2   :     0.079640
      dxy     :     0.103991
      f0      :     0.005243  f :     0.040477
      f+1     :     0.005538
      f-1     :     0.002816
      f+2     :     0.005545
      f-2     :     0.006688
      f+3     :     0.007151
      f-3     :     0.007497
 35 H s       :     0.813025  s :     0.813025
      pz      :     0.020352  p :     0.056757
      px      :     0.024436
      py      :     0.011969
 36 H s       :     0.818030  s :     0.818030
      pz      :     0.020742  p :     0.050709
      px      :     0.010416
      py      :     0.019551
 37 H s       :     0.824811  s :     0.824811
      pz      :     0.031843  p :     0.053746
      px      :     0.011643
      py      :     0.010261
 38 H s       :     0.820852  s :     0.820852
      pz      :     0.013952  p :     0.056999
      px      :     0.025109
      py      :     0.017938
 39 H s       :     0.816166  s :     0.816166
      pz      :     0.023998  p :     0.052119
      px      :     0.018226
      py      :     0.009896
 40 H s       :     0.821714  s :     0.821714
      pz      :     0.021060  p :     0.069237
      px      :     0.015730
      py      :     0.032448
 41 H s       :     0.817154  s :     0.817154
      pz      :     0.012645  p :     0.055542
      px      :     0.032184
      py      :     0.010713
 42 H s       :     0.821954  s :     0.821954
      pz      :     0.030037  p :     0.062718
      px      :     0.014442
      py      :     0.018239
 43 H s       :     0.820289  s :     0.820289
      pz      :     0.017077  p :     0.059639
      px      :     0.016948
      py      :     0.025613
 44 H s       :     0.818968  s :     0.818968
      pz      :     0.033419  p :     0.062016
      px      :     0.014212
      py      :     0.014386
 45 C s       :     2.757140  s :     2.757140
      pz      :     1.003793  p :     3.024672
      px      :     1.010327
      py      :     1.010551
      dz2     :     0.057899  d :     0.417706
      dxz     :     0.104753
      dyz     :     0.104636
      dx2y2   :     0.056823
      dxy     :     0.093596
      f0      :     0.005265  f :     0.043160
      f+1     :     0.006532
      f-1     :     0.007461
      f+2     :     0.006436
      f-2     :     0.006396
      f+3     :     0.004632
      f-3     :     0.006439
 46 C s       :     2.770293  s :     2.770293
      pz      :     1.007996  p :     3.018168
      px      :     1.004097
      py      :     1.006075
      dz2     :     0.079137  d :     0.406640
      dxz     :     0.093955
      dyz     :     0.087599
      dx2y2   :     0.069323
      dxy     :     0.076626
      f0      :     0.008746  f :     0.041801
      f+1     :     0.005707
      f-1     :     0.004015
      f+2     :     0.006957
      f-2     :     0.007326
      f+3     :     0.003862
      f-3     :     0.005187
 47 C s       :     2.766403  s :     2.766403
      pz      :     0.999338  p :     3.025507
      px      :     1.011307
      py      :     1.014862
      dz2     :     0.090013  d :     0.397342
      dxz     :     0.093357
      dyz     :     0.045881
      dx2y2   :     0.077327
      dxy     :     0.090764
      f0      :     0.005000  f :     0.042116
      f+1     :     0.007005
      f-1     :     0.005088
      f+2     :     0.005698
      f-2     :     0.007443
      f+3     :     0.007016
      f-3     :     0.004865
 48 C s       :     2.764765  s :     2.764765
      pz      :     1.007762  p :     3.024505
      px      :     0.999138
      py      :     1.017605
      dz2     :     0.107274  d :     0.411558
      dxz     :     0.045898
      dyz     :     0.096411
      dx2y2   :     0.087549
      dxy     :     0.074425
      f0      :     0.006652  f :     0.043772
      f+1     :     0.006478
      f-1     :     0.006716
      f+2     :     0.004026
      f-2     :     0.008102
      f+3     :     0.004453
      f-3     :     0.007344
 49 C s       :     2.765064  s :     2.765064
      pz      :     1.015284  p :     3.022782
      px      :     1.004404
      py      :     1.003095
      dz2     :     0.085356  d :     0.422595
      dxz     :     0.089864
      dyz     :     0.084845
      dx2y2   :     0.074596
      dxy     :     0.087934
      f0      :     0.008032  f :     0.043690
      f+1     :     0.004094
      f-1     :     0.007421
      f+2     :     0.008112
      f-2     :     0.006004
      f+3     :     0.005745
      f-3     :     0.004283
 50 H s       :     0.818064  s :     0.818064
      pz      :     0.017089  p :     0.060908
      px      :     0.023130
      py      :     0.020690
 51 H s       :     0.818827  s :     0.818827
      pz      :     0.024495  p :     0.062294
      px      :     0.019500
      py      :     0.018299
 52 H s       :     0.823124  s :     0.823124
      pz      :     0.016258  p :     0.058106
      px      :     0.013628
      py      :     0.028220
 53 H s       :     0.819335  s :     0.819335
      pz      :     0.015504  p :     0.058652
      px      :     0.026300
      py      :     0.016848
 54 H s       :     0.821414  s :     0.821414
      pz      :     0.016249  p :     0.067360
      px      :     0.019804
      py      :     0.031307
 55 H s       :     0.821006  s :     0.821006
      pz      :     0.027361  p :     0.057810
      px      :     0.018642
      py      :     0.011807
 56 H s       :     0.812683  s :     0.812683
      pz      :     0.012085  p :     0.055096
      px      :     0.029807
      py      :     0.013205
 57 H s       :     0.813925  s :     0.813925
      pz      :     0.030833  p :     0.062104
      px      :     0.014136
      py      :     0.017135
 58 H s       :     0.822566  s :     0.822566
      pz      :     0.014241  p :     0.051520
      px      :     0.025230
      py      :     0.012049
 59 H s       :     0.821721  s :     0.821721
      pz      :     0.013784  p :     0.060768
      px      :     0.017807
      py      :     0.029178
 60 C s       :     2.775569  s :     2.775569
      pz      :     1.001777  p :     3.025241
      px      :     0.997728
      py      :     1.025736
      dz2     :     0.115005  d :     0.396197
      dxz     :     0.097618
      dyz     :     0.056306
      dx2y2   :     0.029705
      dxy     :     0.097565
      f0      :     0.005900  f :     0.039444
      f+1     :     0.008505
      f-1     :     0.007957
      f+2     :     0.005683
      f-2     :     0.004667
      f+3     :     0.005148
      f-3     :     0.001583
 61 C s       :     2.758499  s :     2.758499
      pz      :     1.002071  p :     3.054479
      px      :     1.003276
      py      :     1.049132
      dz2     :     0.054828  d :     0.391685
      dxz     :     0.096536
      dyz     :     0.105945
      dx2y2   :     0.080406
      dxy     :     0.053969
      f0      :     0.005446  f :     0.040166
      f+1     :     0.010799
      f-1     :     0.002620
      f+2     :     0.006270
      f-2     :     0.004617
      f+3     :     0.002817
      f-3     :     0.007597
 62 C s       :     2.792773  s :     2.792773
      pz      :     0.997019  p :     3.033092
      px      :     1.009028
      py      :     1.027045
      dz2     :     0.094852  d :     0.366217
      dxz     :     0.086441
      dyz     :     0.056308
      dx2y2   :     0.032608
      dxy     :     0.096008
      f0      :     0.004499  f :     0.036614
      f+1     :     0.008480
      f-1     :     0.005743
      f+2     :     0.005751
      f-2     :     0.005465
      f+3     :     0.005005
      f-3     :     0.001672
 63 C s       :     2.786015  s :     2.786015
      pz      :     0.989519  p :     3.033388
      px      :     1.001168
      py      :     1.042702
      dz2     :     0.069607  d :     0.368832
      dxz     :     0.095699
      dyz     :     0.069394
      dx2y2   :     0.063045
      dxy     :     0.071086
      f0      :     0.007601  f :     0.035920
      f+1     :     0.006076
      f-1     :     0.002799
      f+2     :     0.005149
      f-2     :     0.004979
      f+3     :     0.004534
      f-3     :     0.004782
 64 C s       :     2.791644  s :     2.791644
      pz      :     1.004390  p :     3.027282
      px      :     1.001925
      py      :     1.020967
      dz2     :     0.072053  d :     0.380635
      dxz     :     0.082737
      dyz     :     0.100359
      dx2y2   :     0.066466
      dxy     :     0.059019
      f0      :     0.008999  f :     0.038419
      f+1     :     0.006661
      f-1     :     0.004062
      f+2     :     0.005195
      f-2     :     0.004237
      f+3     :     0.003538
      f-3     :     0.005727
 65 H s       :     0.818138  s :     0.818138
      pz      :     0.012853  p :     0.058633
      px      :     0.020374
      py      :     0.025406
 66 H s       :     0.819569  s :     0.819569
      pz      :     0.012641  p :     0.059495
      px      :     0.019357
      py      :     0.027496
 67 H s       :     0.817821  s :     0.817821
      pz      :     0.021802  p :     0.069467
      px      :     0.016244
      py      :     0.031421
 68 H s       :     0.825282  s :     0.825282
      pz      :     0.026695  p :     0.069429
      px      :     0.014881
      py      :     0.027853
 69 H s       :     0.824242  s :     0.824242
      pz      :     0.013047  p :     0.059525
      px      :     0.018706
      py      :     0.027772
 70 H s       :     0.824056  s :     0.824056
      pz      :     0.013788  p :     0.056782
      px      :     0.017246
      py      :     0.025749
 71 H s       :     0.824733  s :     0.824733
      pz      :     0.018781  p :     0.059566
      px      :     0.015312
      py      :     0.025473
 72 H s       :     0.822292  s :     0.822292
      pz      :     0.018557  p :     0.068258
      px      :     0.018267
      py      :     0.031434
 73 H s       :     0.824992  s :     0.824992
      pz      :     0.020227  p :     0.059473
      px      :     0.014908
      py      :     0.024338
 74 H s       :     0.822080  s :     0.822080
      pz      :     0.013928  p :     0.051652
      px      :     0.011381
      py      :     0.026343
 75 C s       :     2.766060  s :     2.766060
      pz      :     0.999830  p :     3.032790
      px      :     1.013567
      py      :     1.019393
      dz2     :     0.062895  d :     0.398797
      dxz     :     0.098725
      dyz     :     0.088560
      dx2y2   :     0.077743
      dxy     :     0.070874
      f0      :     0.007156  f :     0.043213
      f+1     :     0.003696
      f-1     :     0.008422
      f+2     :     0.007986
      f-2     :     0.004253
      f+3     :     0.005926
      f-3     :     0.005774
 76 C s       :     2.772225  s :     2.772225
      pz      :     0.996377  p :     3.017090
      px      :     1.012695
      py      :     1.008018
      dz2     :     0.087235  d :     0.417200
      dxz     :     0.054065
      dyz     :     0.124037
      dx2y2   :     0.088957
      dxy     :     0.062905
      f0      :     0.006796  f :     0.042311
      f+1     :     0.005108
      f-1     :     0.008581
      f+2     :     0.004578
      f-2     :     0.006497
      f+3     :     0.006819
      f-3     :     0.003932
 77 C s       :     2.769210  s :     2.769210
      pz      :     0.995812  p :     3.017381
      px      :     1.010770
      py      :     1.010799
      dz2     :     0.087844  d :     0.413048
      dxz     :     0.071563
      dyz     :     0.093812
      dx2y2   :     0.055783
      dxy     :     0.104046
      f0      :     0.006281  f :     0.043522
      f+1     :     0.004094
      f-1     :     0.009577
      f+2     :     0.006343
      f-2     :     0.005672
      f+3     :     0.003868
      f-3     :     0.007688
 78 C s       :     2.755193  s :     2.755193
      pz      :     0.997661  p :     3.029596
      px      :     1.013530
      py      :     1.018405
      dz2     :     0.083699  d :     0.419267
      dxz     :     0.065698
      dyz     :     0.101317
      dx2y2   :     0.100800
      dxy     :     0.067753
      f0      :     0.005310  f :     0.046110
      f+1     :     0.005273
      f-1     :     0.009358
      f+2     :     0.005755
      f-2     :     0.007127
      f+3     :     0.009426
      f-3     :     0.003862
 79 C s       :     2.774876  s :     2.774876
      pz      :     1.007232  p :     3.013277
      px      :     1.015427
      py      :     0.990618
      dz2     :     0.107738  d :     0.408528
      dxz     :     0.067513
      dyz     :     0.093639
      dx2y2   :     0.033881
      dxy     :     0.105757
      f0      :     0.008711  f :     0.041134
      f+1     :     0.005404
      f-1     :     0.006364
      f+2     :     0.007634
      f-2     :     0.005408
      f+3     :     0.002674
      f-3     :     0.004938
 80 H s       :     0.819541  s :     0.819541
      pz      :     0.015674  p :     0.063322
      px      :     0.031206
      py      :     0.016441
 81 H s       :     0.817495  s :     0.817495
      pz      :     0.021170  p :     0.057073
      px      :     0.023204
      py      :     0.012699
 82 H s       :     0.823698  s :     0.823698
      pz      :     0.020547  p :     0.055300
      px      :     0.014211
      py      :     0.020542
 83 H s       :     0.816339  s :     0.816339
      pz      :     0.012981  p :     0.057847
      px      :     0.031829
      py      :     0.013036
 84 H s       :     0.821897  s :     0.821897
      pz      :     0.013411  p :     0.061990
      px      :     0.029458
      py      :     0.019121
 85 H s       :     0.822281  s :     0.822281
      pz      :     0.017967  p :     0.052293
      px      :     0.019243
      py      :     0.015083
 86 H s       :     0.815311  s :     0.815311
      pz      :     0.014829  p :     0.064880
      px      :     0.034803
      py      :     0.015248
 87 H s       :     0.816945  s :     0.816945
      pz      :     0.025584  p :     0.056076
      px      :     0.017950
      py      :     0.012542
 88 H s       :     0.821618  s :     0.821618
      pz      :     0.012320  p :     0.055107
      px      :     0.024703
      py      :     0.018084
 89 H s       :     0.821376  s :     0.821376
      pz      :     0.012721  p :     0.057213
      px      :     0.022469
      py      :     0.022023


                      *****************************
                      * 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      6.1608     6.0000    -0.1608     3.8599     3.8599     0.0000
  1 C      6.1730     6.0000    -0.1730     3.9130     3.9130     0.0000
  2 C      6.1390     6.0000    -0.1390     3.9039     3.9039    -0.0000
  3 C      6.1763     6.0000    -0.1763     3.9372     3.9372    -0.0000
  4 C      6.1452     6.0000    -0.1452     3.9250     3.9250     0.0000
  5 H      0.9355     1.0000     0.0645     0.9734     0.9734     0.0000
  6 H      0.9135     1.0000     0.0865     0.9759     0.9759     0.0000
  7 H      0.9305     1.0000     0.0695     0.9727     0.9727     0.0000
  8 H      0.9120     1.0000     0.0880     0.9769     0.9769     0.0000
  9 H      0.9206     1.0000     0.0794     0.9752     0.9752     0.0000
 10 H      0.9158     1.0000     0.0842     0.9760     0.9760    -0.0000
 11 H      0.9178     1.0000     0.0822     0.9767     0.9767     0.0000
 12 H      0.8991     1.0000     0.1009     0.9732     0.9732    -0.0000
 13 H      0.9225     1.0000     0.0775     0.9734     0.9734     0.0000
 14 H      0.9391     1.0000     0.0609     0.9816     0.9816     0.0000
 15 C      6.1616     6.0000    -0.1616     3.9251     3.9251    -0.0000
 16 C      6.1434     6.0000    -0.1434     3.9146     3.9146    -0.0000
 17 C      6.1265     6.0000    -0.1265     3.8606     3.8606    -0.0000
 18 C      6.2065     6.0000    -0.2065     3.8992     3.8992    -0.0000
 19 C      6.1637     6.0000    -0.1637     3.9023     3.9023    -0.0000
 20 H      0.9254     1.0000     0.0746     0.9739     0.9739    -0.0000
 21 H      0.9198     1.0000     0.0802     0.9788     0.9788    -0.0000
 22 H      0.9226     1.0000     0.0774     0.9768     0.9768    -0.0000
 23 H      0.9306     1.0000     0.0694     0.9778     0.9778    -0.0000
 24 H      0.9399     1.0000     0.0601     0.9904     0.9904    -0.0000
 25 H      0.8919     1.0000     0.1081     0.9724     0.9724     0.0000
 26 H      0.9225     1.0000     0.0775     0.9792     0.9792    -0.0000
 27 H      0.9107     1.0000     0.0893     0.9750     0.9750    -0.0000
 28 H      0.9144     1.0000     0.0856     0.9748     0.9748    -0.0000
 29 H      0.9216     1.0000     0.0784     0.9746     0.9746     0.0000
 30 C      6.1097     6.0000    -0.1097     3.8832     3.8832    -0.0000
 31 C      6.2254     6.0000    -0.2254     3.8759     3.8759     0.0000
 32 C      6.1317     6.0000    -0.1317     3.8798     3.8798     0.0000
 33 C      6.2065     6.0000    -0.2065     3.9223     3.9223    -0.0000
 34 C      6.1154     6.0000    -0.1154     3.9368     3.9368    -0.0000
 35 H      0.9618     1.0000     0.0382     1.0065     1.0065    -0.0000
 36 H      0.9197     1.0000     0.0803     0.9784     0.9784    -0.0000
 37 H      0.9073     1.0000     0.0927     0.9673     0.9673     0.0000
 38 H      0.9190     1.0000     0.0810     0.9697     0.9697     0.0000
 39 H      0.9222     1.0000     0.0778     0.9772     0.9772     0.0000
 40 H      0.9123     1.0000     0.0877     0.9791     0.9791     0.0000
 41 H      0.9026     1.0000     0.0974     0.9677     0.9677    -0.0000
 42 H      0.9425     1.0000     0.0575     0.9876     0.9876    -0.0000
 43 H      0.9011     1.0000     0.0989     0.9721     0.9721     0.0000
 44 H      0.9238     1.0000     0.0762     0.9822     0.9822    -0.0000
 45 C      6.1172     6.0000    -0.1172     3.8949     3.8949     0.0000
 46 C      6.1561     6.0000    -0.1561     3.9068     3.9068    -0.0000
 47 C      6.1534     6.0000    -0.1534     3.9158     3.9158    -0.0000
 48 C      6.1329     6.0000    -0.1329     3.8818     3.8818     0.0000
 49 C      6.2134     6.0000    -0.2134     3.9054     3.9054    -0.0000
 50 H      0.9255     1.0000     0.0745     0.9816     0.9816    -0.0000
 51 H      0.9201     1.0000     0.0799     0.9798     0.9798    -0.0000
 52 H      0.9145     1.0000     0.0855     0.9783     0.9783    -0.0000
 53 H      0.9293     1.0000     0.0707     0.9778     0.9778    -0.0000
 54 H      0.9225     1.0000     0.0775     0.9798     0.9798    -0.0000
 55 H      0.9220     1.0000     0.0780     0.9776     0.9776    -0.0000
 56 H      0.9251     1.0000     0.0749     0.9802     0.9802     0.0000
 57 H      0.9168     1.0000     0.0832     0.9782     0.9782     0.0000
 58 H      0.9204     1.0000     0.0796     0.9710     0.9710     0.0000
 59 H      0.9308     1.0000     0.0692     0.9830     0.9830     0.0000
 60 C      6.1217     6.0000    -0.1217     3.8858     3.8858    -0.0000
 61 C      6.1908     6.0000    -0.1908     3.8809     3.8809    -0.0000
 62 C      6.2045     6.0000    -0.2045     3.8978     3.8978     0.0000
 63 C      6.1129     6.0000    -0.1129     3.8548     3.8548    -0.0000
 64 C      6.1994     6.0000    -0.1994     3.9300     3.9300    -0.0000
 65 H      0.9183     1.0000     0.0817     0.9763     0.9763    -0.0000
 66 H      0.9154     1.0000     0.0846     0.9768     0.9768    -0.0000
 67 H      0.9215     1.0000     0.0785     0.9793     0.9793    -0.0000
 68 H      0.9119     1.0000     0.0881     0.9748     0.9748    -0.0000
 69 H      0.9171     1.0000     0.0829     0.9752     0.9752    -0.0000
 70 H      0.9191     1.0000     0.0809     0.9754     0.9754     0.0000
 71 H      0.9153     1.0000     0.0847     0.9775     0.9775    -0.0000
 72 H      0.9216     1.0000     0.0784     0.9853     0.9853    -0.0000
 73 H      0.9068     1.0000     0.0932     0.9764     0.9764    -0.0000
 74 H      0.9192     1.0000     0.0808     0.9719     0.9719    -0.0000
 75 C      6.1397     6.0000    -0.1397     3.8746     3.8746     0.0000
 76 C      6.1548     6.0000    -0.1548     3.8669     3.8669     0.0000
 77 C      6.1834     6.0000    -0.1834     3.9119     3.9119     0.0000
 78 C      6.1145     6.0000    -0.1145     3.8874     3.8874     0.0000
 79 C      6.1896     6.0000    -0.1896     3.9163     3.9163    -0.0000
 80 H      0.9168     1.0000     0.0832     0.9856     0.9856    -0.0000
 81 H      0.9257     1.0000     0.0743     0.9785     0.9785     0.0000
 82 H      0.9209     1.0000     0.0791     0.9758     0.9758     0.0000
 83 H      0.9298     1.0000     0.0702     0.9852     0.9852     0.0000
 84 H      0.9198     1.0000     0.0802     0.9747     0.9747     0.0000
 85 H      0.9220     1.0000     0.0780     0.9736     0.9736     0.0000
 86 H      0.9270     1.0000     0.0730     0.9823     0.9823     0.0000
 87 H      0.9195     1.0000     0.0805     0.9761     0.9761     0.0000
 88 H      0.9196     1.0000     0.0804     0.9728     0.9728     0.0000
 89 H      0.9184     1.0000     0.0816     0.9746     0.9746    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9638 B(  0-C ,  4-C ) :   0.9714 B(  0-C ,  5-H ) :   0.9899 
B(  0-C ,  6-H ) :   0.9881 B(  1-C ,  2-C ) :   0.9824 B(  1-C ,  7-H ) :   0.9920 
B(  1-C ,  8-H ) :   0.9867 B(  2-C ,  3-C ) :   0.9822 B(  2-C ,  9-H ) :   0.9927 
B(  2-C , 10-H ) :   0.9834 B(  3-C ,  4-C ) :   0.9907 B(  3-C , 11-H ) :   0.9948 
B(  3-C , 12-H ) :   0.9804 B(  4-C , 13-H ) :   0.9889 B(  4-C , 14-H ) :   0.9934 
B( 15-C , 16-C ) :   0.9891 B( 15-C , 19-C ) :   0.9782 B( 15-C , 20-H ) :   0.9875 
B( 15-C , 21-H ) :   0.9945 B( 16-C , 17-C ) :   0.9699 B( 16-C , 22-H ) :   0.9926 
B( 16-C , 23-H ) :   0.9957 B( 17-C , 18-C ) :   0.9577 B( 17-C , 24-H ) :   0.9991 
B( 17-C , 25-H ) :   0.9770 B( 18-C , 19-C ) :   0.9729 B( 18-C , 26-H ) :   0.9999 
B( 18-C , 27-H ) :   0.9880 B( 19-C , 28-H ) :   0.9979 B( 19-C , 29-H ) :   0.9932 
B( 30-C , 31-C ) :   0.9565 B( 30-C , 34-C ) :   0.9842 B( 30-C , 35-H ) :   1.0062 
B( 30-C , 36-H ) :   0.9900 B( 31-C , 32-C ) :   0.9593 B( 31-C , 37-H ) :   0.9893 
B( 31-C , 38-H ) :   1.0050 B( 32-C , 33-C ) :   0.9777 B( 32-C , 39-H ) :   0.9930 
B( 32-C , 40-H ) :   0.9912 B( 33-C , 34-C ) :   0.9742 B( 33-C , 41-H ) :   0.9921 
B( 33-C , 42-H ) :   0.9996 B( 34-C , 43-H ) :   0.9825 B( 34-C , 44-H ) :   1.0026 
B( 45-C , 46-C ) :   0.9761 B( 45-C , 49-C ) :   0.9711 B( 45-C , 50-H ) :   0.9922 
B( 45-C , 51-H ) :   0.9921 B( 46-C , 47-C ) :   0.9750 B( 46-C , 52-H ) :   0.9872 
B( 46-C , 53-H ) :   0.9971 B( 47-C , 48-C ) :   0.9761 B( 47-C , 54-H ) :   0.9913 
B( 47-C , 55-H ) :   0.9942 B( 48-C , 49-C ) :   0.9610 B( 48-C , 56-H ) :   0.9952 
B( 48-C , 57-H ) :   0.9926 B( 49-C , 58-H ) :   0.9922 B( 49-C , 59-H ) :   0.9974 
B( 60-C , 61-C ) :   0.9536 B( 60-C , 64-C ) :   0.9845 B( 60-C , 65-H ) :   0.9973 
B( 60-C , 66-H ) :   0.9935 B( 61-C , 62-C ) :   0.9710 B( 61-C , 67-H ) :   1.0049 
B( 61-C , 68-H ) :   0.9932 B( 62-C , 63-C ) :   0.9537 B( 62-C , 69-H ) :   0.9907 
B( 62-C , 70-H ) :   0.9926 B( 63-C , 64-C ) :   0.9696 B( 63-C , 71-H ) :   0.9908 
B( 63-C , 72-H ) :   1.0008 B( 64-C , 73-H ) :   0.9927 B( 64-C , 74-H ) :   0.9933 
B( 75-C , 76-C ) :   0.9610 B( 75-C , 79-C ) :   0.9725 B( 75-C , 80-H ) :   0.9877 
B( 75-C , 81-H ) :   0.9885 B( 76-C , 77-C ) :   0.9655 B( 76-C , 82-H ) :   0.9889 
B( 76-C , 83-H ) :   1.0003 B( 77-C , 78-C ) :   0.9739 B( 77-C , 84-H ) :   0.9965 
B( 77-C , 85-H ) :   0.9924 B( 78-C , 79-C ) :   0.9714 B( 78-C , 86-H ) :   0.9965 
B( 78-C , 87-H ) :   0.9858 B( 79-C , 88-H ) :   0.9975 B( 79-C , 89-H ) :   0.9938 


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

Total SCF time: 0 days 0 hours 3 min 56 sec 

Total time                  ....     236.889 sec
Sum of individual times     ....     232.796 sec  ( 98.3%)

Fock matrix formation       ....     218.486 sec  ( 92.2%)
  Split-RI-J                ....      20.782 sec  (  9.5% of F)
  Chain of spheres X        ....     196.700 sec  ( 90.0% of F)
Diagonalization             ....       2.080 sec  (  0.9%)
Density matrix formation    ....       0.343 sec  (  0.1%)
Population analysis         ....       0.580 sec  (  0.2%)
Initial guess               ....       1.920 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.711 sec  (  0.7%)
SOSCF solution              ....       2.304 sec  (  1.0%)

Maximum memory used throughout the entire SCF-calculation: 289.7 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 (    0.143 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    1.208 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 (    1.976 sec)
  Aux angular momentum 1               ... done (    3.071 sec)
  Aux angular momentum 2               ... done (    3.257 sec)
  Aux angular momentum 3               ... done (    2.100 sec)
  Aux angular momentum 4               ... done (    0.821 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    11.446 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4225 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     0.793 sec

IA-Transformation
Memory available                       ... 4225 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     6.516 sec

  Phase 2 completed in     7.934 sec
RI-Integral transformation completed in    19.389 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 =  1224.738 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.055888405 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                  ...    24141
Total number of batches                      ...      422
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4109.6 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6299e-01 (   8.9 sec)
     CP-SCF ITERATION   1:   3.4685e-02 (   9.1 sec)
     CP-SCF ITERATION   2:   7.7699e-03 (   9.1 sec)
     CP-SCF ITERATION   3:   1.5631e-03 (   9.1 sec)
     CP-SCF ITERATION   4:   4.7901e-04 (   9.1 sec)
     CP-SCF ITERATION   5:   9.3907e-05 (   9.1 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                  ...   404990
Total number of batches                      ...     6374
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4500
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 :   -0.168051
   1 C :   -0.181119
   2 C :   -0.146718
   3 C :   -0.184026
   4 C :   -0.153377
   5 H :    0.067970
   6 H :    0.090639
   7 H :    0.073449
   8 H :    0.091879
   9 H :    0.083428
  10 H :    0.087947
  11 H :    0.086195
  12 H :    0.104593
  13 H :    0.081566
  14 H :    0.064709
  15 C :   -0.169440
  16 C :   -0.151822
  17 C :   -0.133921
  18 C :   -0.214330
  19 C :   -0.171808
  20 H :    0.078412
  21 H :    0.084064
  22 H :    0.081400
  23 H :    0.073334
  24 H :    0.064124
  25 H :    0.112269
  26 H :    0.081603
  27 H :    0.093012
  28 H :    0.089427
  29 H :    0.082224
  30 C :   -0.116756
  31 C :   -0.233925
  32 C :   -0.139025
  33 C :   -0.214008
  34 C :   -0.124215
  35 H :    0.041707
  36 H :    0.084272
  37 H :    0.096542
  38 H :    0.084925
  39 H :    0.081753
  40 H :    0.091857
  41 H :    0.101540
  42 H :    0.061292
  43 H :    0.102891
  44 H :    0.079927
  45 C :   -0.124929
  46 C :   -0.163979
  47 C :   -0.161226
  48 C :   -0.140496
  49 C :   -0.220628
  50 H :    0.078509
  51 H :    0.083679
  52 H :    0.089380
  53 H :    0.074607
  54 H :    0.081339
  55 H :    0.081917
  56 H :    0.078844
  57 H :    0.086969
  58 H :    0.083020
  59 H :    0.073161
  60 C :   -0.129506
  61 C :   -0.197956
  62 C :   -0.211763
  63 C :   -0.120462
  64 C :   -0.207043
  65 H :    0.085481
  66 H :    0.088378
  67 H :    0.082482
  68 H :    0.091821
  69 H :    0.086815
  70 H :    0.084772
  71 H :    0.088409
  72 H :    0.082000
  73 H :    0.096886
  74 H :    0.084519
  75 C :   -0.146636
  76 C :   -0.162536
  77 C :   -0.191427
  78 C :   -0.121776
  79 C :   -0.198010
  80 H :    0.086932
  81 H :    0.078204
  82 H :    0.083076
  83 H :    0.073950
  84 H :    0.084057
  85 H :    0.081863
  86 H :    0.076926
  87 H :    0.084284
  88 H :    0.084284
  89 H :    0.085402
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.278140
   1 C :   -0.255079
   2 C :   -0.249099
   3 C :   -0.228084
   4 C :   -0.252509
   5 H :    0.130551
   6 H :    0.123957
   7 H :    0.132205
   8 H :    0.121161
   9 H :    0.128627
  10 H :    0.127303
  11 H :    0.130201
  12 H :    0.118441
  13 H :    0.127336
  14 H :    0.122881
  15 C :   -0.251091
  16 C :   -0.249526
  17 C :   -0.231488
  18 C :   -0.244704
  19 C :   -0.241818
  20 H :    0.134136
  21 H :    0.108716
  22 H :    0.116655
  23 H :    0.121910
  24 H :    0.121232
  25 H :    0.122656
  26 H :    0.116593
  27 H :    0.123585
  28 H :    0.122068
  29 H :    0.128361
  30 C :   -0.262253
  31 C :   -0.257471
  32 C :   -0.242791
  33 C :   -0.240125
  34 C :   -0.236050
  35 H :    0.131848
  36 H :    0.132971
  37 H :    0.123189
  38 H :    0.123747
  39 H :    0.133384
  40 H :    0.110859
  41 H :    0.129164
  42 H :    0.116941
  43 H :    0.121874
  44 H :    0.120607
  45 C :   -0.245658
  46 C :   -0.240484
  47 C :   -0.234722
  48 C :   -0.247808
  49 C :   -0.257487
  50 H :    0.122694
  51 H :    0.120531
  52 H :    0.120569
  53 H :    0.123632
  54 H :    0.112926
  55 H :    0.122862
  56 H :    0.133808
  57 H :    0.125611
  58 H :    0.127521
  59 H :    0.119158
  60 C :   -0.239757
  61 C :   -0.247724
  62 C :   -0.232799
  63 C :   -0.227664
  64 C :   -0.241758
  65 H :    0.124908
  66 H :    0.122669
  67 H :    0.114316
  68 H :    0.107001
  69 H :    0.118075
  70 H :    0.120965
  71 H :    0.117533
  72 H :    0.111165
  73 H :    0.117409
  74 H :    0.127995
  75 C :   -0.243980
  76 C :   -0.252273
  77 C :   -0.246643
  78 C :   -0.252883
  79 C :   -0.241626
  80 H :    0.118865
  81 H :    0.127071
  82 H :    0.122757
  83 H :    0.127362
  84 H :    0.117761
  85 H :    0.127106
  86 H :    0.121399
  87 H :    0.128619
  88 H :    0.124955
  89 H :    0.123092

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.754974  s :     2.754974
      pz      :     1.009529  p :     2.994402
      px      :     0.998043
      py      :     0.986831
      dz2     :     0.114268  d :     0.474438
      dxz     :     0.113330
      dyz     :     0.080289
      dx2y2   :     0.119788
      dxy     :     0.046764
      f0      :     0.007875  f :     0.054325
      f+1     :     0.011480
      f-1     :     0.008916
      f+2     :     0.007962
      f-2     :     0.008075
      f+3     :     0.003794
      f-3     :     0.006224
  1 C s       :     2.763785  s :     2.763785
      pz      :     0.997354  p :     2.983450
      px      :     0.987523
      py      :     0.998573
      dz2     :     0.098936  d :     0.457890
      dxz     :     0.110832
      dyz     :     0.081090
      dx2y2   :     0.064368
      dxy     :     0.102663
      f0      :     0.010201  f :     0.049954
      f+1     :     0.009694
      f-1     :     0.005938
      f+2     :     0.006587
      f-2     :     0.005530
      f+3     :     0.006876
      f-3     :     0.005128
  2 C s       :     2.766522  s :     2.766522
      pz      :     0.995486  p :     2.995282
      px      :     0.997506
      py      :     1.002290
      dz2     :     0.080260  d :     0.437783
      dxz     :     0.099040
      dyz     :     0.106480
      dx2y2   :     0.080288
      dxy     :     0.071715
      f0      :     0.011298  f :     0.049512
      f+1     :     0.008172
      f-1     :     0.004252
      f+2     :     0.007709
      f-2     :     0.005253
      f+3     :     0.005552
      f-3     :     0.007277
  3 C s       :     2.776295  s :     2.776295
      pz      :     1.000602  p :     3.002583
      px      :     0.988840
      py      :     1.013141
      dz2     :     0.107577  d :     0.403343
      dxz     :     0.097181
      dyz     :     0.058374
      dx2y2   :     0.065513
      dxy     :     0.074698
      f0      :     0.007024  f :     0.045863
      f+1     :     0.009373
      f-1     :     0.008727
      f+2     :     0.006805
      f-2     :     0.005463
      f+3     :     0.002891
      f-3     :     0.005579
  4 C s       :     2.767344  s :     2.767344
      pz      :     0.984533  p :     2.985520
      px      :     0.995979
      py      :     1.005008
      dz2     :     0.077479  d :     0.450138
      dxz     :     0.105373
      dyz     :     0.095034
      dx2y2   :     0.095539
      dxy     :     0.076712
      f0      :     0.006391  f :     0.049507
      f+1     :     0.011714
      f-1     :     0.004062
      f+2     :     0.006705
      f-2     :     0.006561
      f+3     :     0.009001
      f-3     :     0.005074
  5 H s       :     0.813891  s :     0.813891
      pz      :     0.011724  p :     0.055557
      px      :     0.011430
      py      :     0.032403
  6 H s       :     0.811558  s :     0.811558
      pz      :     0.017094  p :     0.064486
      px      :     0.031067
      py      :     0.016325
  7 H s       :     0.811423  s :     0.811423
      pz      :     0.012632  p :     0.056373
      px      :     0.017466
      py      :     0.026274
  8 H s       :     0.812935  s :     0.812935
      pz      :     0.023696  p :     0.065904
      px      :     0.017531
      py      :     0.024677
  9 H s       :     0.806245  s :     0.806245
      pz      :     0.019702  p :     0.065128
      px      :     0.014914
      py      :     0.030512
 10 H s       :     0.812469  s :     0.812469
      pz      :     0.018029  p :     0.060227
      px      :     0.015911
      py      :     0.026287
 11 H s       :     0.806358  s :     0.806358
      pz      :     0.014304  p :     0.063442
      px      :     0.013814
      py      :     0.035323
 12 H s       :     0.815952  s :     0.815952
      pz      :     0.014062  p :     0.065606
      px      :     0.029727
      py      :     0.021817
 13 H s       :     0.811484  s :     0.811484
      pz      :     0.017066  p :     0.061179
      px      :     0.015087
      py      :     0.029026
 14 H s       :     0.815509  s :     0.815509
      pz      :     0.024864  p :     0.061610
      px      :     0.014239
      py      :     0.022507
 15 C s       :     2.759483  s :     2.759483
      pz      :     1.005404  p :     2.997845
      px      :     1.008153
      py      :     0.984288
      dz2     :     0.114606  d :     0.443547
      dxz     :     0.098274
      dyz     :     0.078021
      dx2y2   :     0.095743
      dxy     :     0.056902
      f0      :     0.008941  f :     0.050216
      f+1     :     0.008531
      f-1     :     0.007555
      f+2     :     0.007328
      f-2     :     0.009352
      f+3     :     0.002483
      f-3     :     0.006025
 16 C s       :     2.757820  s :     2.757820
      pz      :     0.991016  p :     2.994639
      px      :     0.997852
      py      :     1.005771
      dz2     :     0.070040  d :     0.448680
      dxz     :     0.123659
      dyz     :     0.096485
      dx2y2   :     0.064171
      dxy     :     0.094325
      f0      :     0.008573  f :     0.048387
      f+1     :     0.006484
      f-1     :     0.006473
      f+2     :     0.006618
      f-2     :     0.007788
      f+3     :     0.005478
      f-3     :     0.006974
 17 C s       :     2.759686  s :     2.759686
      pz      :     0.991013  p :     3.012767
      px      :     1.002464
      py      :     1.019290
      dz2     :     0.087531  d :     0.411446
      dxz     :     0.102687
      dyz     :     0.077877
      dx2y2   :     0.056523
      dxy     :     0.086828
      f0      :     0.008980  f :     0.047589
      f+1     :     0.005716
      f-1     :     0.009208
      f+2     :     0.006289
      f-2     :     0.005812
      f+3     :     0.006127
      f-3     :     0.005457
 18 C s       :     2.769544  s :     2.769544
      pz      :     0.993589  p :     3.001097
      px      :     0.999730
      py      :     1.007778
      dz2     :     0.091331  d :     0.427408
      dxz     :     0.068344
      dyz     :     0.112362
      dx2y2   :     0.071692
      dxy     :     0.083679
      f0      :     0.006927  f :     0.046655
      f+1     :     0.008872
      f-1     :     0.005941
      f+2     :     0.007632
      f-2     :     0.006089
      f+3     :     0.004045
      f-3     :     0.007149
 19 C s       :     2.776228  s :     2.776228
      pz      :     0.996594  p :     2.991291
      px      :     0.998796
      py      :     0.995900
      dz2     :     0.081888  d :     0.426768
      dxz     :     0.112178
      dyz     :     0.067701
      dx2y2   :     0.077728
      dxy     :     0.087273
      f0      :     0.007751  f :     0.047532
      f+1     :     0.008038
      f-1     :     0.005499
      f+2     :     0.006161
      f-2     :     0.007749
      f+3     :     0.008279
      f-3     :     0.004056
 20 H s       :     0.812499  s :     0.812499
      pz      :     0.011711  p :     0.053365
      px      :     0.010469
      py      :     0.031185
 21 H s       :     0.816114  s :     0.816114
      pz      :     0.018089  p :     0.075170
      px      :     0.036178
      py      :     0.020902
 22 H s       :     0.816046  s :     0.816046
      pz      :     0.024598  p :     0.067299
      px      :     0.024803
      py      :     0.017897
 23 H s       :     0.810916  s :     0.810916
      pz      :     0.020847  p :     0.067174
      px      :     0.022304
      py      :     0.024023
 24 H s       :     0.800267  s :     0.800267
      pz      :     0.021273  p :     0.078501
      px      :     0.027029
      py      :     0.030199
 25 H s       :     0.809835  s :     0.809835
      pz      :     0.024581  p :     0.067509
      px      :     0.028150
      py      :     0.014777
 26 H s       :     0.813075  s :     0.813075
      pz      :     0.025767  p :     0.070332
      px      :     0.016199
      py      :     0.028366
 27 H s       :     0.813907  s :     0.813907
      pz      :     0.013043  p :     0.062508
      px      :     0.030501
      py      :     0.018964
 28 H s       :     0.814759  s :     0.814759
      pz      :     0.026342  p :     0.063173
      px      :     0.021972
      py      :     0.014860
 29 H s       :     0.813292  s :     0.813292
      pz      :     0.013221  p :     0.058348
      px      :     0.015456
      py      :     0.029671
 30 C s       :     2.766559  s :     2.766559
      pz      :     0.996332  p :     2.995154
      px      :     1.004472
      py      :     0.994349
      dz2     :     0.055099  d :     0.449655
      dxz     :     0.108060
      dyz     :     0.101292
      dx2y2   :     0.104977
      dxy     :     0.080228
      f0      :     0.004798  f :     0.050885
      f+1     :     0.007126
      f-1     :     0.008315
      f+2     :     0.007286
      f-2     :     0.005845
      f+3     :     0.009578
      f-3     :     0.007937
 31 C s       :     2.775761  s :     2.775761
      pz      :     0.998324  p :     2.993046
      px      :     0.992953
      py      :     1.001769
      dz2     :     0.114630  d :     0.441397
      dxz     :     0.055805
      dyz     :     0.066292
      dx2y2   :     0.086851
      dxy     :     0.117820
      f0      :     0.006067  f :     0.047267
      f+1     :     0.003550
      f-1     :     0.005600
      f+2     :     0.007591
      f-2     :     0.008812
      f+3     :     0.007360
      f-3     :     0.008287
 32 C s       :     2.768429  s :     2.768429
      pz      :     1.000286  p :     3.005031
      px      :     0.996419
      py      :     1.008326
      dz2     :     0.075717  d :     0.421092
      dxz     :     0.101476
      dyz     :     0.076542
      dx2y2   :     0.095313
      dxy     :     0.072043
      f0      :     0.005898  f :     0.048239
      f+1     :     0.008320
      f-1     :     0.005586
      f+2     :     0.007422
      f-2     :     0.006416
      f+3     :     0.007300
      f-3     :     0.007297
 33 C s       :     2.779751  s :     2.779751
      pz      :     1.015580  p :     2.997582
      px      :     0.996135
      py      :     0.985867
      dz2     :     0.093350  d :     0.417562
      dxz     :     0.042046
      dyz     :     0.099671
      dx2y2   :     0.112089
      dxy     :     0.070406
      f0      :     0.004566  f :     0.045231
      f+1     :     0.004692
      f-1     :     0.008315
      f+2     :     0.006984
      f-2     :     0.007428
      f+3     :     0.007358
      f-3     :     0.005887
 34 C s       :     2.767518  s :     2.767518
      pz      :     1.014118  p :     3.006782
      px      :     1.010429
      py      :     0.982236
      dz2     :     0.086279  d :     0.415465
      dxz     :     0.065221
      dyz     :     0.070463
      dx2y2   :     0.084941
      dxy     :     0.108562
      f0      :     0.006139  f :     0.046285
      f+1     :     0.006297
      f-1     :     0.003619
      f+2     :     0.006348
      f-2     :     0.007423
      f+3     :     0.008181
      f-3     :     0.008278
 35 H s       :     0.805653  s :     0.805653
      pz      :     0.022347  p :     0.062499
      px      :     0.026778
      py      :     0.013374
 36 H s       :     0.810684  s :     0.810684
      pz      :     0.022785  p :     0.056345
      px      :     0.011903
      py      :     0.021657
 37 H s       :     0.817425  s :     0.817425
      pz      :     0.034712  p :     0.059386
      px      :     0.013039
      py      :     0.011635
 38 H s       :     0.813360  s :     0.813360
      pz      :     0.015412  p :     0.062893
      px      :     0.027632
      py      :     0.019849
 39 H s       :     0.808811  s :     0.808811
      pz      :     0.026352  p :     0.057805
      px      :     0.020161
      py      :     0.011292
 40 H s       :     0.814351  s :     0.814351
      pz      :     0.022676  p :     0.074790
      px      :     0.017114
      py      :     0.035000
 41 H s       :     0.809649  s :     0.809649
      pz      :     0.014057  p :     0.061188
      px      :     0.035000
      py      :     0.012131
 42 H s       :     0.814515  s :     0.814515
      pz      :     0.032700  p :     0.068544
      px      :     0.015852
      py      :     0.019992
 43 H s       :     0.812998  s :     0.812998
      pz      :     0.018610  p :     0.065128
      px      :     0.018650
      py      :     0.027869
 44 H s       :     0.811643  s :     0.811643
      pz      :     0.036222  p :     0.067750
      px      :     0.015638
      py      :     0.015889
 45 C s       :     2.755361  s :     2.755361
      pz      :     0.995078  p :     2.998417
      px      :     1.001740
      py      :     1.001599
      dz2     :     0.062912  d :     0.442784
      dxz     :     0.109736
      dyz     :     0.109777
      dx2y2   :     0.061696
      dxy     :     0.098663
      f0      :     0.006033  f :     0.049097
      f+1     :     0.007293
      f-1     :     0.008253
      f+2     :     0.007205
      f-2     :     0.007725
      f+3     :     0.005401
      f-3     :     0.007186
 46 C s       :     2.768530  s :     2.768530
      pz      :     0.998612  p :     2.992495
      px      :     0.995743
      py      :     0.998140
      dz2     :     0.083673  d :     0.431820
      dxz     :     0.099294
      dyz     :     0.092555
      dx2y2   :     0.074483
      dxy     :     0.081814
      f0      :     0.009461  f :     0.047640
      f+1     :     0.006621
      f-1     :     0.004791
      f+2     :     0.007909
      f-2     :     0.008298
      f+3     :     0.004616
      f-3     :     0.005944
 47 C s       :     2.764647  s :     2.764647
      pz      :     0.991102  p :     2.999550
      px      :     1.002246
      py      :     1.006202
      dz2     :     0.094957  d :     0.422614
      dxz     :     0.098493
      dyz     :     0.051100
      dx2y2   :     0.082092
      dxy     :     0.095972
      f0      :     0.005749  f :     0.047910
      f+1     :     0.008073
      f-1     :     0.005829
      f+2     :     0.006457
      f-2     :     0.008172
      f+3     :     0.007976
      f-3     :     0.005653
 48 C s       :     2.763027  s :     2.763027
      pz      :     0.999063  p :     2.998293
      px      :     0.991133
      py      :     1.008097
      dz2     :     0.112196  d :     0.436835
      dxz     :     0.051363
      dyz     :     0.101256
      dx2y2   :     0.092097
      dxy     :     0.079923
      f0      :     0.007494  f :     0.049652
      f+1     :     0.007239
      f-1     :     0.007838
      f+2     :     0.004768
      f-2     :     0.008835
      f+3     :     0.005374
      f-3     :     0.008105
 49 C s       :     2.763301  s :     2.763301
      pz      :     1.005731  p :     2.996719
      px      :     0.996384
      py      :     0.994604
      dz2     :     0.089988  d :     0.447844
      dxz     :     0.094667
      dyz     :     0.090299
      dx2y2   :     0.079687
      dxy     :     0.093204
      f0      :     0.008798  f :     0.049622
      f+1     :     0.004873
      f-1     :     0.008364
      f+2     :     0.008919
      f-2     :     0.007037
      f+3     :     0.006561
      f-3     :     0.005071
 50 H s       :     0.810754  s :     0.810754
      pz      :     0.018814  p :     0.066552
      px      :     0.025187
      py      :     0.022551
 51 H s       :     0.811536  s :     0.811536
      pz      :     0.026712  p :     0.067933
      px      :     0.021230
      py      :     0.019991
 52 H s       :     0.815805  s :     0.815805
      pz      :     0.017872  p :     0.063625
      px      :     0.015102
      py      :     0.030651
 53 H s       :     0.811996  s :     0.811996
      pz      :     0.017077  p :     0.064371
      px      :     0.028808
      py      :     0.018486
 54 H s       :     0.814133  s :     0.814133
      pz      :     0.017604  p :     0.072941
      px      :     0.021462
      py      :     0.033875
 55 H s       :     0.813722  s :     0.813722
      pz      :     0.029855  p :     0.063416
      px      :     0.020393
      py      :     0.013168
 56 H s       :     0.805454  s :     0.805454
      pz      :     0.013484  p :     0.060738
      px      :     0.032563
      py      :     0.014692
 57 H s       :     0.806708  s :     0.806708
      pz      :     0.033450  p :     0.067680
      px      :     0.015495
      py      :     0.018735
 58 H s       :     0.815253  s :     0.815253
      pz      :     0.015965  p :     0.057226
      px      :     0.027650
      py      :     0.013611
 59 H s       :     0.814319  s :     0.814319
      pz      :     0.015219  p :     0.066523
      px      :     0.019421
      py      :     0.031883
 60 C s       :     2.773792  s :     2.773792
      pz      :     0.991734  p :     2.999180
      px      :     0.989013
      py      :     1.018432
      dz2     :     0.119602  d :     0.421549
      dxz     :     0.102496
      dyz     :     0.061266
      dx2y2   :     0.035695
      dxy     :     0.102491
      f0      :     0.006926  f :     0.045235
      f+1     :     0.009503
      f-1     :     0.008667
      f+2     :     0.006432
      f-2     :     0.005393
      f+3     :     0.006003
      f-3     :     0.002311
 61 C s       :     2.756724  s :     2.756724
      pz      :     0.993102  p :     3.027483
      px      :     0.993025
      py      :     1.041356
      dz2     :     0.059939  d :     0.417534
      dxz     :     0.102136
      dyz     :     0.110860
      dx2y2   :     0.085723
      dxy     :     0.058876
      f0      :     0.006187  f :     0.045983
      f+1     :     0.011568
      f-1     :     0.003400
      f+2     :     0.007610
      f-2     :     0.005398
      f+3     :     0.003579
      f-3     :     0.008241
 62 C s       :     2.791103  s :     2.791103
      pz      :     0.987120  p :     3.006947
      px      :     1.000016
      py      :     1.019811
      dz2     :     0.099743  d :     0.392501
      dxz     :     0.091867
      dyz     :     0.061425
      dx2y2   :     0.038719
      dxy     :     0.100747
      f0      :     0.005469  f :     0.042247
      f+1     :     0.009376
      f-1     :     0.006403
      f+2     :     0.006533
      f-2     :     0.006204
      f+3     :     0.005878
      f-3     :     0.002385
 63 C s       :     2.784261  s :     2.784261
      pz      :     0.980493  p :     3.007127
      px      :     0.991516
      py      :     1.035118
      dz2     :     0.075292  d :     0.394703
      dxz     :     0.099922
      dyz     :     0.074575
      dx2y2   :     0.068913
      dxy     :     0.076002
      f0      :     0.008467  f :     0.041573
      f+1     :     0.007018
      f-1     :     0.003526
      f+2     :     0.005904
      f-2     :     0.005669
      f+3     :     0.005501
      f-3     :     0.005488
 64 C s       :     2.789939  s :     2.789939
      pz      :     0.995097  p :     3.001436
      px      :     0.992288
      py      :     1.014050
      dz2     :     0.077892  d :     0.406271
      dxz     :     0.087334
      dyz     :     0.104930
      dx2y2   :     0.072155
      dxy     :     0.063960
      f0      :     0.009940  f :     0.044111
      f+1     :     0.007572
      f-1     :     0.004857
      f+2     :     0.006017
      f-2     :     0.004920
      f+3     :     0.004408
      f-3     :     0.006397
 65 H s       :     0.810805  s :     0.810805
      pz      :     0.014278  p :     0.064287
      px      :     0.022398
      py      :     0.027610
 66 H s       :     0.812247  s :     0.812247
      pz      :     0.014059  p :     0.065083
      px      :     0.021222
      py      :     0.029802
 67 H s       :     0.810483  s :     0.810483
      pz      :     0.023741  p :     0.075201
      px      :     0.017646
      py      :     0.033815
 68 H s       :     0.817953  s :     0.817953
      pz      :     0.028918  p :     0.075046
      px      :     0.016288
      py      :     0.029839
 69 H s       :     0.816754  s :     0.816754
      pz      :     0.014480  p :     0.065170
      px      :     0.020611
      py      :     0.030079
 70 H s       :     0.816604  s :     0.816604
      pz      :     0.015334  p :     0.062431
      px      :     0.019093
      py      :     0.028005
 71 H s       :     0.817333  s :     0.817333
      pz      :     0.020610  p :     0.065133
      px      :     0.016890
      py      :     0.027634
 72 H s       :     0.814889  s :     0.814889
      pz      :     0.020161  p :     0.073947
      px      :     0.019895
      py      :     0.033890
 73 H s       :     0.817649  s :     0.817649
      pz      :     0.022165  p :     0.064942
      px      :     0.016449
      py      :     0.026329
 74 H s       :     0.814771  s :     0.814771
      pz      :     0.015665  p :     0.057234
      px      :     0.012821
      py      :     0.028748
 75 C s       :     2.764346  s :     2.764346
      pz      :     0.990984  p :     3.006272
      px      :     1.005997
      py      :     1.009291
      dz2     :     0.068270  d :     0.424297
      dxz     :     0.103624
      dyz     :     0.093637
      dx2y2   :     0.083102
      dxy     :     0.075663
      f0      :     0.007920  f :     0.049066
      f+1     :     0.004547
      f-1     :     0.009261
      f+2     :     0.008964
      f-2     :     0.005088
      f+3     :     0.006658
      f-3     :     0.006627
 76 C s       :     2.770426  s :     2.770426
      pz      :     0.987436  p :     2.991344
      px      :     1.005002
      py      :     0.998906
      dz2     :     0.092325  d :     0.442316
      dxz     :     0.059712
      dyz     :     0.128031
      dx2y2   :     0.094336
      dxy     :     0.067912
      f0      :     0.007664  f :     0.048188
      f+1     :     0.006015
      f-1     :     0.009400
      f+2     :     0.005526
      f-2     :     0.007201
      f+3     :     0.007582
      f-3     :     0.004800
 77 C s       :     2.767443  s :     2.767443
      pz      :     0.986657  p :     2.991773
      px      :     1.003344
      py      :     1.001772
      dz2     :     0.092843  d :     0.438060
      dxz     :     0.076804
      dyz     :     0.098367
      dx2y2   :     0.061459
      dxy     :     0.108587
      f0      :     0.007151  f :     0.049366
      f+1     :     0.005068
      f-1     :     0.010314
      f+2     :     0.007118
      f-2     :     0.006492
      f+3     :     0.004663
      f-3     :     0.008561
 78 C s       :     2.753413  s :     2.753413
      pz      :     0.989094  p :     3.003263
      px      :     1.006042
      py      :     1.008127
      dz2     :     0.088622  d :     0.444174
      dxz     :     0.070958
      dyz     :     0.106306
      dx2y2   :     0.105764
      dxy     :     0.072524
      f0      :     0.006093  f :     0.052034
      f+1     :     0.006100
      f-1     :     0.010262
      f+2     :     0.006763
      f-2     :     0.007877
      f+3     :     0.010244
      f-3     :     0.004694
 79 C s       :     2.773074  s :     2.773074
      pz      :     0.997380  p :     2.987827
      px      :     1.008058
      py      :     0.982389
      dz2     :     0.111939  d :     0.433762
      dxz     :     0.072575
      dyz     :     0.098989
      dx2y2   :     0.039628
      dxy     :     0.110631
      f0      :     0.009448  f :     0.046963
      f+1     :     0.006180
      f-1     :     0.007491
      f+2     :     0.008353
      f-2     :     0.006378
      f+3     :     0.003419
      f-3     :     0.005695
 80 H s       :     0.812289  s :     0.812289
      pz      :     0.017264  p :     0.068846
      px      :     0.033599
      py      :     0.017983
 81 H s       :     0.810222  s :     0.810222
      pz      :     0.023330  p :     0.062706
      px      :     0.025308
      py      :     0.014068
 82 H s       :     0.816313  s :     0.816313
      pz      :     0.022612  p :     0.060930
      px      :     0.015689
      py      :     0.022629
 83 H s       :     0.808985  s :     0.808985
      pz      :     0.014416  p :     0.063653
      px      :     0.034716
      py      :     0.014521
 84 H s       :     0.814586  s :     0.814586
      pz      :     0.014785  p :     0.067653
      px      :     0.031914
      py      :     0.020955
 85 H s       :     0.814994  s :     0.814994
      pz      :     0.019906  p :     0.057899
      px      :     0.021142
      py      :     0.016852
 86 H s       :     0.808101  s :     0.808101
      pz      :     0.016264  p :     0.070500
      px      :     0.037623
      py      :     0.016614
 87 H s       :     0.809770  s :     0.809770
      pz      :     0.028003  p :     0.061610
      px      :     0.019643
      py      :     0.013964
 88 H s       :     0.814257  s :     0.814257
      pz      :     0.013783  p :     0.060788
      px      :     0.026992
      py      :     0.020013
 89 H s       :     0.814029  s :     0.814029
      pz      :     0.014190  p :     0.062879
      px      :     0.024497
      py      :     0.024192


                      *****************************
                      * 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      6.1681     6.0000    -0.1681     3.9677     3.6523     0.3154
  1 C      6.1811     6.0000    -0.1811     4.0221     3.7021     0.3200
  2 C      6.1467     6.0000    -0.1467     4.0095     3.6942     0.3153
  3 C      6.1840     6.0000    -0.1840     4.0451     3.7242     0.3209
  4 C      6.1534     6.0000    -0.1534     4.0324     3.7115     0.3209
  5 H      0.9320     1.0000     0.0680     0.9844     0.9271     0.0573
  6 H      0.9094     1.0000     0.0906     0.9848     0.9342     0.0507
  7 H      0.9266     1.0000     0.0734     0.9827     0.9267     0.0560
  8 H      0.9081     1.0000     0.0919     0.9859     0.9350     0.0510
  9 H      0.9166     1.0000     0.0834     0.9844     0.9329     0.0515
 10 H      0.9121     1.0000     0.0879     0.9854     0.9329     0.0526
 11 H      0.9138     1.0000     0.0862     0.9859     0.9339     0.0520
 12 H      0.8954     1.0000     0.1046     0.9820     0.9321     0.0499
 13 H      0.9184     1.0000     0.0816     0.9829     0.9299     0.0531
 14 H      0.9353     1.0000     0.0647     0.9924     0.9374     0.0550
 15 C      6.1694     6.0000    -0.1694     4.0312     3.7164     0.3147
 16 C      6.1518     6.0000    -0.1518     4.0229     3.7077     0.3152
 17 C      6.1339     6.0000    -0.1339     3.9696     3.6550     0.3147
 18 C      6.2143     6.0000    -0.2143     4.0118     3.6890     0.3228
 19 C      6.1718     6.0000    -0.1718     4.0108     3.6891     0.3217
 20 H      0.9216     1.0000     0.0784     0.9834     0.9276     0.0559
 21 H      0.9159     1.0000     0.0841     0.9880     0.9404     0.0476
 22 H      0.9186     1.0000     0.0814     0.9864     0.9357     0.0507
 23 H      0.9267     1.0000     0.0733     0.9878     0.9361     0.0516
 24 H      0.9359     1.0000     0.0641     1.0005     0.9514     0.0491
 25 H      0.8877     1.0000     0.1123     0.9808     0.9329     0.0479
 26 H      0.9184     1.0000     0.0816     0.9885     0.9383     0.0502
 27 H      0.9070     1.0000     0.0930     0.9844     0.9323     0.0521
 28 H      0.9106     1.0000     0.0894     0.9840     0.9321     0.0520
 29 H      0.9178     1.0000     0.0822     0.9841     0.9300     0.0541
 30 C      6.1168     6.0000    -0.1168     3.9873     3.6699     0.3174
 31 C      6.2339     6.0000    -0.2339     3.9922     3.6615     0.3307
 32 C      6.1390     6.0000    -0.1390     3.9869     3.6689     0.3180
 33 C      6.2140     6.0000    -0.2140     4.0348     3.7047     0.3301
 34 C      6.1242     6.0000    -0.1242     4.0445     3.7253     0.3192
 35 H      0.9583     1.0000     0.0417     1.0176     0.9616     0.0560
 36 H      0.9157     1.0000     0.0843     0.9877     0.9329     0.0548
 37 H      0.9035     1.0000     0.0965     0.9765     0.9224     0.0541
 38 H      0.9151     1.0000     0.0849     0.9793     0.9249     0.0544
 39 H      0.9182     1.0000     0.0818     0.9867     0.9325     0.0542
 40 H      0.9081     1.0000     0.0919     0.9878     0.9402     0.0477
 41 H      0.8985     1.0000     0.1015     0.9766     0.9237     0.0529
 42 H      0.9387     1.0000     0.0613     0.9983     0.9450     0.0533
 43 H      0.8971     1.0000     0.1029     0.9809     0.9309     0.0500
 44 H      0.9201     1.0000     0.0799     0.9918     0.9398     0.0520
 45 C      6.1249     6.0000    -0.1249     4.0001     3.6890     0.3111
 46 C      6.1640     6.0000    -0.1640     4.0144     3.6970     0.3174
 47 C      6.1612     6.0000    -0.1612     4.0222     3.7071     0.3150
 48 C      6.1405     6.0000    -0.1405     3.9883     3.6725     0.3158
 49 C      6.2206     6.0000    -0.2206     4.0161     3.6937     0.3224
 50 H      0.9215     1.0000     0.0785     0.9910     0.9401     0.0509
 51 H      0.9163     1.0000     0.0837     0.9893     0.9390     0.0503
 52 H      0.9106     1.0000     0.0894     0.9875     0.9363     0.0512
 53 H      0.9254     1.0000     0.0746     0.9877     0.9355     0.0521
 54 H      0.9187     1.0000     0.0813     0.9893     0.9406     0.0487
 55 H      0.9181     1.0000     0.0819     0.9870     0.9358     0.0513
 56 H      0.9212     1.0000     0.0788     0.9897     0.9364     0.0533
 57 H      0.9130     1.0000     0.0870     0.9877     0.9366     0.0511
 58 H      0.9170     1.0000     0.0830     0.9814     0.9251     0.0563
 59 H      0.9268     1.0000     0.0732     0.9927     0.9406     0.0521
 60 C      6.1295     6.0000    -0.1295     3.9935     3.6762     0.3173
 61 C      6.1980     6.0000    -0.1980     3.9927     3.6759     0.3167
 62 C      6.2118     6.0000    -0.2118     4.0111     3.6797     0.3314
 63 C      6.1205     6.0000    -0.1205     3.9624     3.6405     0.3219
 64 C      6.2070     6.0000    -0.2070     4.0394     3.7126     0.3268
 65 H      0.9145     1.0000     0.0855     0.9858     0.9333     0.0526
 66 H      0.9116     1.0000     0.0884     0.9862     0.9346     0.0516
 67 H      0.9175     1.0000     0.0825     0.9887     0.9394     0.0492
 68 H      0.9082     1.0000     0.0918     0.9841     0.9354     0.0488
 69 H      0.9132     1.0000     0.0868     0.9845     0.9323     0.0522
 70 H      0.9152     1.0000     0.0848     0.9849     0.9313     0.0536
 71 H      0.9116     1.0000     0.0884     0.9871     0.9351     0.0520
 72 H      0.9180     1.0000     0.0820     0.9950     0.9446     0.0504
 73 H      0.9031     1.0000     0.0969     0.9854     0.9344     0.0511
 74 H      0.9155     1.0000     0.0845     0.9813     0.9261     0.0552
 75 C      6.1466     6.0000    -0.1466     3.9807     3.6672     0.3135
 76 C      6.1625     6.0000    -0.1625     3.9762     3.6555     0.3207
 77 C      6.1914     6.0000    -0.1914     4.0202     3.7020     0.3183
 78 C      6.1218     6.0000    -0.1218     3.9901     3.6834     0.3067
 79 C      6.1980     6.0000    -0.1980     4.0273     3.7040     0.3234
 80 H      0.9131     1.0000     0.0869     0.9949     0.9451     0.0499
 81 H      0.9218     1.0000     0.0782     0.9881     0.9361     0.0520
 82 H      0.9169     1.0000     0.0831     0.9853     0.9322     0.0531
 83 H      0.9261     1.0000     0.0739     0.9953     0.9415     0.0538
 84 H      0.9159     1.0000     0.0841     0.9843     0.9338     0.0505
 85 H      0.9181     1.0000     0.0819     0.9831     0.9293     0.0538
 86 H      0.9231     1.0000     0.0769     0.9918     0.9424     0.0493
 87 H      0.9157     1.0000     0.0843     0.9855     0.9339     0.0516
 88 H      0.9157     1.0000     0.0843     0.9823     0.9286     0.0536
 89 H      0.9146     1.0000     0.0854     0.9842     0.9312     0.0530

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9037 B(  0-C ,  4-C ) :   0.9121 B(  0-C ,  5-H ) :   0.9451 
B(  0-C ,  6-H ) :   0.9479 B(  1-C ,  2-C ) :   0.9205 B(  1-C ,  7-H ) :   0.9475 
B(  1-C ,  8-H ) :   0.9464 B(  2-C ,  3-C ) :   0.9201 B(  2-C ,  9-H ) :   0.9517 
B(  2-C , 10-H ) :   0.9420 B(  3-C ,  4-C ) :   0.9250 B(  3-C , 11-H ) :   0.9530 
B(  3-C , 12-H ) :   0.9409 B(  4-C , 13-H ) :   0.9467 B(  4-C , 14-H ) :   0.9505 
B( 15-C , 16-C ) :   0.9283 B( 15-C , 19-C ) :   0.9158 B( 15-C , 20-H ) :   0.9426 
B( 15-C , 21-H ) :   0.9575 B( 16-C , 17-C ) :   0.9069 B( 16-C , 22-H ) :   0.9530 
B( 16-C , 23-H ) :   0.9551 B( 17-C , 18-C ) :   0.8951 B( 17-C , 24-H ) :   0.9612 
B( 17-C , 25-H ) :   0.9389 B( 18-C , 19-C ) :   0.9099 B( 18-C , 26-H ) :   0.9601 
B( 18-C , 27-H ) :   0.9466 B( 19-C , 28-H ) :   0.9564 B( 19-C , 29-H ) :   0.9497 
B( 30-C , 31-C ) :   0.8949 B( 30-C , 34-C ) :   0.9236 B( 30-C , 35-H ) :   0.9624 
B( 30-C , 36-H ) :   0.9459 B( 31-C , 32-C ) :   0.8965 B( 31-C , 37-H ) :   0.9458 
B( 31-C , 38-H ) :   0.9610 B( 32-C , 33-C ) :   0.9136 B( 32-C , 39-H ) :   0.9495 
B( 32-C , 40-H ) :   0.9534 B( 33-C , 34-C ) :   0.9087 B( 33-C , 41-H ) :   0.9489 
B( 33-C , 42-H ) :   0.9580 B( 34-C , 43-H ) :   0.9427 B( 34-C , 44-H ) :   0.9611 
B( 45-C , 46-C ) :   0.9148 B( 45-C , 49-C ) :   0.9097 B( 45-C , 50-H ) :   0.9521 
B( 45-C , 51-H ) :   0.9526 B( 46-C , 47-C ) :   0.9114 B( 46-C , 52-H ) :   0.9468 
B( 46-C , 53-H ) :   0.9559 B( 47-C , 48-C ) :   0.9131 B( 47-C , 54-H ) :   0.9534 
B( 47-C , 55-H ) :   0.9535 B( 48-C , 49-C ) :   0.9005 B( 48-C , 56-H ) :   0.9525 
B( 48-C , 57-H ) :   0.9524 B( 49-C , 58-H ) :   0.9475 B( 49-C , 59-H ) :   0.9562 
B( 60-C , 61-C ) :   0.8925 B( 60-C , 64-C ) :   0.9218 B( 60-C , 65-H ) :   0.9553 
B( 60-C , 66-H ) :   0.9527 B( 61-C , 62-C ) :   0.9074 B( 61-C , 67-H ) :   0.9658 
B( 61-C , 68-H ) :   0.9548 B( 62-C , 63-C ) :   0.8877 B( 62-C , 69-H ) :   0.9490 
B( 62-C , 70-H ) :   0.9495 B( 63-C , 64-C ) :   0.9042 B( 63-C , 71-H ) :   0.9497 
B( 63-C , 72-H ) :   0.9610 B( 64-C , 73-H ) :   0.9521 B( 64-C , 74-H ) :   0.9487 
B( 75-C , 76-C ) :   0.9005 B( 75-C , 79-C ) :   0.9093 B( 75-C , 80-H ) :   0.9488 
B( 75-C , 81-H ) :   0.9474 B( 76-C , 77-C ) :   0.9022 B( 76-C , 82-H ) :   0.9467 
B( 76-C , 83-H ) :   0.9577 B( 77-C , 78-C ) :   0.9135 B( 77-C , 84-H ) :   0.9569 
B( 77-C , 85-H ) :   0.9494 B( 78-C , 79-C ) :   0.9107 B( 78-C , 86-H ) :   0.9578 
B( 78-C , 87-H ) :   0.9450 B( 79-C , 88-H ) :   0.9545 B( 79-C , 89-H ) :   0.9517 



                *******************************************
                * 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 :   -0.214583
   1 C :   -0.229500
   2 C :   -0.199318
   3 C :   -0.229290
   4 C :   -0.209502
   5 H :    0.095154
   6 H :    0.115507
   7 H :    0.098988
   8 H :    0.117545
   9 H :    0.108839
  10 H :    0.111064
  11 H :    0.108452
  12 H :    0.124562
  13 H :    0.104505
  14 H :    0.097155
  15 C :   -0.219280
  16 C :   -0.205584
  17 C :   -0.192546
  18 C :   -0.257246
  19 C :   -0.217988
  20 H :    0.104276
  21 H :    0.108699
  22 H :    0.108062
  23 H :    0.100559
  24 H :    0.092595
  25 H :    0.134292
  26 H :    0.108562
  27 H :    0.115492
  28 H :    0.112398
  29 H :    0.106793
  30 C :   -0.176718
  31 C :   -0.275053
  32 C :   -0.183903
  33 C :   -0.263067
  34 C :   -0.190249
  35 H :    0.077573
  36 H :    0.107502
  37 H :    0.120580
  38 H :    0.111533
  39 H :    0.105711
  40 H :    0.114464
  41 H :    0.128325
  42 H :    0.092266
  43 H :    0.123210
  44 H :    0.107400
  45 C :   -0.184581
  46 C :   -0.211726
  47 C :   -0.214007
  48 C :   -0.187341
  49 C :   -0.265512
  50 H :    0.106244
  51 H :    0.109317
  52 H :    0.113520
  53 H :    0.099931
  54 H :    0.105564
  55 H :    0.106922
  56 H :    0.104700
  57 H :    0.108400
  58 H :    0.108142
  59 H :    0.100315
  60 C :   -0.185720
  61 C :   -0.258776
  62 C :   -0.255135
  63 C :   -0.184840
  64 C :   -0.250216
  65 H :    0.111134
  66 H :    0.113187
  67 H :    0.113662
  68 H :    0.119551
  69 H :    0.113034
  70 H :    0.111619
  71 H :    0.113461
  72 H :    0.112364
  73 H :    0.120022
  74 H :    0.109546
  75 C :   -0.204104
  76 C :   -0.209577
  77 C :   -0.239041
  78 C :   -0.180372
  79 C :   -0.244412
  80 H :    0.113361
  81 H :    0.104342
  82 H :    0.108531
  83 H :    0.100339
  84 H :    0.108520
  85 H :    0.107773
  86 H :    0.103629
  87 H :    0.108323
  88 H :    0.110630
  89 H :    0.111038
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.298730
   1 C :   -0.275764
   2 C :   -0.269031
   3 C :   -0.247671
   4 C :   -0.273303
   5 H :    0.142064
   6 H :    0.133443
   7 H :    0.143932
   8 H :    0.130850
   9 H :    0.138232
  10 H :    0.137676
  11 H :    0.140073
  12 H :    0.127157
  13 H :    0.137444
  14 H :    0.133158
  15 C :   -0.270886
  16 C :   -0.268625
  17 C :   -0.250074
  18 C :   -0.264247
  19 C :   -0.261827
  20 H :    0.147098
  21 H :    0.116440
  22 H :    0.126782
  23 H :    0.131527
  24 H :    0.129227
  25 H :    0.131127
  26 H :    0.125666
  27 H :    0.133507
  28 H :    0.132212
  29 H :    0.139307
  30 C :   -0.282972
  31 C :   -0.277914
  32 C :   -0.261883
  33 C :   -0.259492
  34 C :   -0.255699
  35 H :    0.141129
  36 H :    0.144675
  37 H :    0.133786
  38 H :    0.134771
  39 H :    0.144315
  40 H :    0.118581
  41 H :    0.140087
  42 H :    0.125514
  43 H :    0.131130
  44 H :    0.129867
  45 C :   -0.265116
  46 C :   -0.259550
  47 C :   -0.253646
  48 C :   -0.267448
  49 C :   -0.277637
  50 H :    0.132687
  51 H :    0.129617
  52 H :    0.130856
  53 H :    0.133445
  54 H :    0.121200
  55 H :    0.132820
  56 H :    0.144337
  57 H :    0.134723
  58 H :    0.138670
  59 H :    0.128618
  60 C :   -0.259336
  61 C :   -0.266724
  62 C :   -0.251945
  63 C :   -0.247046
  64 C :   -0.261292
  65 H :    0.135380
  66 H :    0.132559
  67 H :    0.123128
  68 H :    0.115181
  69 H :    0.127826
  70 H :    0.131182
  71 H :    0.127591
  72 H :    0.119661
  73 H :    0.126875
  74 H :    0.139511
  75 C :   -0.263671
  76 C :   -0.272538
  77 C :   -0.266533
  78 C :   -0.272482
  79 C :   -0.261806
  80 H :    0.127202
  81 H :    0.137008
  82 H :    0.133579
  83 H :    0.136962
  84 H :    0.126874
  85 H :    0.138295
  86 H :    0.130035
  87 H :    0.138773
  88 H :    0.136020
  89 H :    0.133496

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.760599  s :     2.760599
      pz      :     1.011469  p :     3.019320
      px      :     1.005524
      py      :     1.002327
      dz2     :     0.112001  d :     0.464697
      dxz     :     0.111490
      dyz     :     0.080805
      dx2y2   :     0.114774
      dxy     :     0.045627
      f0      :     0.007778  f :     0.054114
      f+1     :     0.011606
      f-1     :     0.008918
      f+2     :     0.007884
      f-2     :     0.008081
      f+3     :     0.003848
      f-3     :     0.005998
  1 C s       :     2.769450  s :     2.769450
      pz      :     1.003062  p :     3.007658
      px      :     0.990097
      py      :     1.014499
      dz2     :     0.096472  d :     0.448974
      dxz     :     0.111249
      dyz     :     0.078776
      dx2y2   :     0.061746
      dxy     :     0.100732
      f0      :     0.010183  f :     0.049681
      f+1     :     0.009660
      f-1     :     0.005936
      f+2     :     0.006579
      f-2     :     0.005444
      f+3     :     0.006702
      f-3     :     0.005178
  2 C s       :     2.772030  s :     2.772030
      pz      :     1.000615  p :     3.019929
      px      :     1.003004
      py      :     1.016310
      dz2     :     0.078436  d :     0.427805
      dxz     :     0.098552
      dyz     :     0.103257
      dx2y2   :     0.075663
      dxy     :     0.071896
      f0      :     0.011275  f :     0.049268
      f+1     :     0.008077
      f-1     :     0.004340
      f+2     :     0.007628
      f-2     :     0.005179
      f+3     :     0.005482
      f-3     :     0.007286
  3 C s       :     2.782243  s :     2.782243
      pz      :     1.004259  p :     3.026572
      px      :     0.995281
      py      :     1.027032
      dz2     :     0.104268  d :     0.393181
      dxz     :     0.094864
      dyz     :     0.059554
      dx2y2   :     0.062224
      dxy     :     0.072271
      f0      :     0.007041  f :     0.045675
      f+1     :     0.009380
      f-1     :     0.008660
      f+2     :     0.006801
      f-2     :     0.005533
      f+3     :     0.002842
      f-3     :     0.005418
  4 C s       :     2.773349  s :     2.773349
      pz      :     0.993224  p :     3.009939
      px      :     0.997867
      py      :     1.018848
      dz2     :     0.077833  d :     0.440802
      dxz     :     0.102835
      dyz     :     0.091056
      dx2y2   :     0.093118
      dxy     :     0.075960
      f0      :     0.006307  f :     0.049213
      f+1     :     0.011784
      f-1     :     0.004013
      f+2     :     0.006559
      f-2     :     0.006529
      f+3     :     0.008931
      f-3     :     0.005090
  5 H s       :     0.801018  s :     0.801018
      pz      :     0.012323  p :     0.056917
      px      :     0.012007
      py      :     0.032588
  6 H s       :     0.800668  s :     0.800668
      pz      :     0.017710  p :     0.065889
      px      :     0.031261
      py      :     0.016918
  7 H s       :     0.798390  s :     0.798390
      pz      :     0.013200  p :     0.057678
      px      :     0.017840
      py      :     0.026637
  8 H s       :     0.801881  s :     0.801881
      pz      :     0.024167  p :     0.067269
      px      :     0.018077
      py      :     0.025024
  9 H s       :     0.795357  s :     0.795357
      pz      :     0.020289  p :     0.066411
      px      :     0.015589
      py      :     0.030533
 10 H s       :     0.800907  s :     0.800907
      pz      :     0.018477  p :     0.061417
      px      :     0.016448
      py      :     0.026492
 11 H s       :     0.795301  s :     0.795301
      pz      :     0.014921  p :     0.064626
      px      :     0.014486
      py      :     0.035219
 12 H s       :     0.806131  s :     0.806131
      pz      :     0.014692  p :     0.066713
      px      :     0.029838
      py      :     0.022183
 13 H s       :     0.800071  s :     0.800071
      pz      :     0.017617  p :     0.062485
      px      :     0.015597
      py      :     0.029272
 14 H s       :     0.803857  s :     0.803857
      pz      :     0.025335  p :     0.062985
      px      :     0.014852
      py      :     0.022799
 15 C s       :     2.764740  s :     2.764740
      pz      :     1.007835  p :     3.022437
      px      :     1.015704
      py      :     0.998898
      dz2     :     0.112886  d :     0.433719
      dxz     :     0.095498
      dyz     :     0.078075
      dx2y2   :     0.092063
      dxy     :     0.055196
      f0      :     0.009033  f :     0.049990
      f+1     :     0.008368
      f-1     :     0.007501
      f+2     :     0.007419
      f-2     :     0.009381
      f+3     :     0.002483
      f-3     :     0.005804
 16 C s       :     2.763332  s :     2.763332
      pz      :     0.998181  p :     3.017485
      px      :     1.005534
      py      :     1.013771
      dz2     :     0.070414  d :     0.439719
      dxz     :     0.119111
      dyz     :     0.094267
      dx2y2   :     0.065977
      dxy     :     0.089949
      f0      :     0.008571  f :     0.048088
      f+1     :     0.006458
      f-1     :     0.006522
      f+2     :     0.006640
      f-2     :     0.007525
      f+3     :     0.005445
      f-3     :     0.006928
 17 C s       :     2.765709  s :     2.765709
      pz      :     0.996134  p :     3.035624
      px      :     1.010975
      py      :     1.028515
      dz2     :     0.086487  d :     0.401343
      dxz     :     0.098963
      dyz     :     0.076560
      dx2y2   :     0.056897
      dxy     :     0.082435
      f0      :     0.008994  f :     0.047398
      f+1     :     0.005700
      f-1     :     0.009233
      f+2     :     0.006242
      f-2     :     0.005692
      f+3     :     0.006053
      f-3     :     0.005484
 18 C s       :     2.775332  s :     2.775332
      pz      :     0.997447  p :     3.024976
      px      :     1.010299
      py      :     1.017231
      dz2     :     0.089491  d :     0.417589
      dxz     :     0.068771
      dyz     :     0.108536
      dx2y2   :     0.071190
      dxy     :     0.079602
      f0      :     0.006887  f :     0.046350
      f+1     :     0.008910
      f-1     :     0.005847
      f+2     :     0.007544
      f-2     :     0.006066
      f+3     :     0.004113
      f-3     :     0.006982
 19 C s       :     2.781906  s :     2.781906
      pz      :     1.004833  p :     3.015549
      px      :     1.003926
      py      :     1.006791
      dz2     :     0.080900  d :     0.417065
      dxz     :     0.107671
      dyz     :     0.067066
      dx2y2   :     0.077623
      dxy     :     0.083805
      f0      :     0.007764  f :     0.047307
      f+1     :     0.007913
      f-1     :     0.005513
      f+2     :     0.006137
      f-2     :     0.007736
      f+3     :     0.008160
      f-3     :     0.004084
 20 H s       :     0.798215  s :     0.798215
      pz      :     0.012309  p :     0.054687
      px      :     0.011061
      py      :     0.031318
 21 H s       :     0.806985  s :     0.806985
      pz      :     0.018786  p :     0.076575
      px      :     0.036224
      py      :     0.021565
 22 H s       :     0.804409  s :     0.804409
      pz      :     0.025080  p :     0.068809
      px      :     0.025227
      py      :     0.018501
 23 H s       :     0.799895  s :     0.799895
      pz      :     0.021349  p :     0.068578
      px      :     0.022740
      py      :     0.024490
 24 H s       :     0.790944  s :     0.790944
      pz      :     0.021830  p :     0.079829
      px      :     0.027335
      py      :     0.030665
 25 H s       :     0.800139  s :     0.800139
      pz      :     0.024870  p :     0.068733
      px      :     0.028339
      py      :     0.015525
 26 H s       :     0.802604  s :     0.802604
      pz      :     0.026122  p :     0.071729
      px      :     0.016922
      py      :     0.028685
 27 H s       :     0.802749  s :     0.802749
      pz      :     0.013625  p :     0.063744
      px      :     0.030702
      py      :     0.019417
 28 H s       :     0.803405  s :     0.803405
      pz      :     0.026666  p :     0.064382
      px      :     0.022252
      py      :     0.015464
 29 H s       :     0.801145  s :     0.801145
      pz      :     0.013845  p :     0.059548
      px      :     0.015960
      py      :     0.029743
 30 C s       :     2.772523  s :     2.772523
      pz      :     1.006777  p :     3.020193
      px      :     1.010320
      py      :     1.003097
      dz2     :     0.056167  d :     0.439633
      dxz     :     0.104379
      dyz     :     0.096382
      dx2y2   :     0.102029
      dxy     :     0.080677
      f0      :     0.004744  f :     0.050624
      f+1     :     0.007145
      f-1     :     0.008312
      f+2     :     0.006983
      f-2     :     0.005880
      f+3     :     0.009630
      f-3     :     0.007929
 31 C s       :     2.781877  s :     2.781877
      pz      :     1.010688  p :     3.016979
      px      :     1.001112
      py      :     1.005179
      dz2     :     0.110002  d :     0.432122
      dxz     :     0.055816
      dyz     :     0.065248
      dx2y2   :     0.086597
      dxy     :     0.114460
      f0      :     0.005790  f :     0.046936
      f+1     :     0.003534
      f-1     :     0.005692
      f+2     :     0.007581
      f-2     :     0.008789
      f+3     :     0.007453
      f-3     :     0.008097
 32 C s       :     2.774287  s :     2.774287
      pz      :     1.010039  p :     3.028896
      px      :     1.003608
      py      :     1.015249
      dz2     :     0.075159  d :     0.410718
      dxz     :     0.097803
      dyz     :     0.073482
      dx2y2   :     0.093703
      dxy     :     0.070570
      f0      :     0.005827  f :     0.047982
      f+1     :     0.008199
      f-1     :     0.005644
      f+2     :     0.007322
      f-2     :     0.006401
      f+3     :     0.007355
      f-3     :     0.007235
 33 C s       :     2.786178  s :     2.786178
      pz      :     1.025114  p :     3.020451
      px      :     1.007154
      py      :     0.988184
      dz2     :     0.090751  d :     0.407940
      dxz     :     0.041247
      dyz     :     0.097218
      dx2y2   :     0.108386
      dxy     :     0.070338
      f0      :     0.004549  f :     0.044923
      f+1     :     0.004681
      f-1     :     0.008120
      f+2     :     0.006931
      f-2     :     0.007467
      f+3     :     0.007194
      f-3     :     0.005980
 34 C s       :     2.773633  s :     2.773633
      pz      :     1.025807  p :     3.030515
      px      :     1.016085
      py      :     0.988622
      dz2     :     0.082473  d :     0.405512
      dxz     :     0.063807
      dyz     :     0.069318
      dx2y2   :     0.083504
      dxy     :     0.106410
      f0      :     0.005953  f :     0.046039
      f+1     :     0.006360
      f-1     :     0.003545
      f+2     :     0.006313
      f-2     :     0.007368
      f+3     :     0.008032
      f-3     :     0.008469
 35 H s       :     0.795165  s :     0.795165
      pz      :     0.022712  p :     0.063707
      px      :     0.026962
      py      :     0.014033
 36 H s       :     0.797692  s :     0.797692
      pz      :     0.022985  p :     0.057634
      px      :     0.012541
      py      :     0.022108
 37 H s       :     0.805623  s :     0.805623
      pz      :     0.034732  p :     0.060592
      px      :     0.013598
      py      :     0.012262
 38 H s       :     0.800895  s :     0.800895
      pz      :     0.015993  p :     0.064334
      px      :     0.027990
      py      :     0.020352
 39 H s       :     0.796667  s :     0.796667
      pz      :     0.026576  p :     0.059017
      px      :     0.020549
      py      :     0.011892
 40 H s       :     0.805249  s :     0.805249
      pz      :     0.023094  p :     0.076170
      px      :     0.017923
      py      :     0.035154
 41 H s       :     0.797478  s :     0.797478
      pz      :     0.014562  p :     0.062435
      px      :     0.035125
      py      :     0.012748
 42 H s       :     0.804640  s :     0.804640
      pz      :     0.032887  p :     0.069846
      px      :     0.016552
      py      :     0.020407
 43 H s       :     0.802498  s :     0.802498
      pz      :     0.019130  p :     0.066372
      px      :     0.019223
      py      :     0.028018
 44 H s       :     0.801035  s :     0.801035
      pz      :     0.036226  p :     0.069098
      px      :     0.016319
      py      :     0.016553
 45 C s       :     2.760943  s :     2.760943
      pz      :     1.002839  p :     3.022061
      px      :     1.010512
      py      :     1.008710
      dz2     :     0.063953  d :     0.433274
      dxz     :     0.105782
      dyz     :     0.105904
      dx2y2   :     0.063869
      dxy     :     0.093766
      f0      :     0.006016  f :     0.048838
      f+1     :     0.007322
      f-1     :     0.008319
      f+2     :     0.007269
      f-2     :     0.007377
      f+3     :     0.005389
      f-3     :     0.007147
 46 C s       :     2.774161  s :     2.774161
      pz      :     1.002714  p :     3.015581
      px      :     1.004630
      py      :     1.008237
      dz2     :     0.084568  d :     0.422388
      dxz     :     0.095963
      dyz     :     0.089448
      dx2y2   :     0.073276
      dxy     :     0.079132
      f0      :     0.009452  f :     0.047420
      f+1     :     0.006603
      f-1     :     0.004833
      f+2     :     0.007863
      f-2     :     0.008175
      f+3     :     0.004612
      f-3     :     0.005880
 47 C s       :     2.770214  s :     2.770214
      pz      :     1.000758  p :     3.022971
      px      :     1.008876
      py      :     1.013337
      dz2     :     0.092537  d :     0.412785
      dxz     :     0.093755
      dyz     :     0.051898
      dx2y2   :     0.082290
      dxy     :     0.092306
      f0      :     0.005800  f :     0.047676
      f+1     :     0.007840
      f-1     :     0.005805
      f+2     :     0.006375
      f-2     :     0.008285
      f+3     :     0.007824
      f-3     :     0.005746
 48 C s       :     2.768594  s :     2.768594
      pz      :     1.005566  p :     3.022423
      px      :     1.002475
      py      :     1.014381
      dz2     :     0.109443  d :     0.427025
      dxz     :     0.051779
      dyz     :     0.097975
      dx2y2   :     0.090610
      dxy     :     0.077218
      f0      :     0.007582  f :     0.049406
      f+1     :     0.007171
      f-1     :     0.007604
      f+2     :     0.004771
      f-2     :     0.008890
      f+3     :     0.005285
      f-3     :     0.008103
 49 C s       :     2.769166  s :     2.769166
      pz      :     1.011292  p :     3.020972
      px      :     1.007488
      py      :     1.002192
      dz2     :     0.089921  d :     0.438114
      dxz     :     0.091962
      dyz     :     0.087632
      dx2y2   :     0.078644
      dxy     :     0.089955
      f0      :     0.008798  f :     0.049384
      f+1     :     0.004935
      f-1     :     0.008293
      f+2     :     0.008896
      f-2     :     0.006930
      f+3     :     0.006481
      f-3     :     0.005051
 50 H s       :     0.799263  s :     0.799263
      pz      :     0.019477  p :     0.068051
      px      :     0.025568
      py      :     0.023006
 51 H s       :     0.801071  s :     0.801071
      pz      :     0.027038  p :     0.069312
      px      :     0.021739
      py      :     0.020536
 52 H s       :     0.804206  s :     0.804206
      pz      :     0.018385  p :     0.064938
      px      :     0.015728
      py      :     0.030825
 53 H s       :     0.800878  s :     0.800878
      pz      :     0.017606  p :     0.065676
      px      :     0.029070
      py      :     0.019000
 54 H s       :     0.804528  s :     0.804528
      pz      :     0.018248  p :     0.074273
      px      :     0.021985
      py      :     0.034040
 55 H s       :     0.802462  s :     0.802462
      pz      :     0.030116  p :     0.064718
      px      :     0.020776
      py      :     0.013825
 56 H s       :     0.793691  s :     0.793691
      pz      :     0.014016  p :     0.061972
      px      :     0.032671
      py      :     0.015285
 57 H s       :     0.796367  s :     0.796367
      pz      :     0.033495  p :     0.068910
      px      :     0.016115
      py      :     0.019299
 58 H s       :     0.802862  s :     0.802862
      pz      :     0.016514  p :     0.058467
      px      :     0.027829
      py      :     0.014124
 59 H s       :     0.803533  s :     0.803533
      pz      :     0.015905  p :     0.067849
      px      :     0.019958
      py      :     0.031986
 60 C s       :     2.779431  s :     2.779431
      pz      :     0.993786  p :     3.023280
      px      :     0.996054
      py      :     1.033440
      dz2     :     0.115416  d :     0.411700
      dxz     :     0.100973
      dyz     :     0.062738
      dx2y2   :     0.034437
      dxy     :     0.098136
      f0      :     0.006833  f :     0.044925
      f+1     :     0.009474
      f-1     :     0.008659
      f+2     :     0.006430
      f-2     :     0.005439
      f+3     :     0.005761
      f-3     :     0.002330
 61 C s       :     2.762362  s :     2.762362
      pz      :     0.999670  p :     3.051193
      px      :     0.995847
      py      :     1.055677
      dz2     :     0.060728  d :     0.407489
      dxz     :     0.098379
      dyz     :     0.106199
      dx2y2   :     0.081544
      dxy     :     0.060639
      f0      :     0.006092  f :     0.045679
      f+1     :     0.011709
      f-1     :     0.003326
      f+2     :     0.007231
      f-2     :     0.005536
      f+3     :     0.003609
      f-3     :     0.008177
 62 C s       :     2.797399  s :     2.797399
      pz      :     0.988422  p :     3.030390
      px      :     1.006700
      py      :     1.035268
      dz2     :     0.096726  d :     0.382164
      dxz     :     0.089381
      dyz     :     0.062224
      dx2y2   :     0.036962
      dxy     :     0.096871
      f0      :     0.005427  f :     0.041992
      f+1     :     0.009439
      f-1     :     0.006348
      f+2     :     0.006515
      f-2     :     0.006201
      f+3     :     0.005624
      f-3     :     0.002437
 63 C s       :     2.790413  s :     2.790413
      pz      :     0.987357  p :     3.030976
      px      :     0.994541
      py      :     1.049078
      dz2     :     0.072500  d :     0.384424
      dxz     :     0.099041
      dyz     :     0.072486
      dx2y2   :     0.064956
      dxy     :     0.075441
      f0      :     0.008395  f :     0.041233
      f+1     :     0.006942
      f-1     :     0.003604
      f+2     :     0.005849
      f-2     :     0.005548
      f+3     :     0.005331
      f-3     :     0.005563
 64 C s       :     2.795767  s :     2.795767
      pz      :     0.998386  p :     3.025978
      px      :     0.996926
      py      :     1.030666
      dz2     :     0.074968  d :     0.395673
      dxz     :     0.087275
      dyz     :     0.101931
      dx2y2   :     0.067593
      dxy     :     0.063907
      f0      :     0.009938  f :     0.043874
      f+1     :     0.007500
      f-1     :     0.004923
      f+2     :     0.005974
      f-2     :     0.004816
      f+3     :     0.004307
      f-3     :     0.006416
 65 H s       :     0.799036  s :     0.799036
      pz      :     0.014891  p :     0.065584
      px      :     0.022827
      py      :     0.027865
 66 H s       :     0.801119  s :     0.801119
      pz      :     0.014685  p :     0.066322
      px      :     0.021623
      py      :     0.030014
 67 H s       :     0.800110  s :     0.800110
      pz      :     0.024264  p :     0.076762
      px      :     0.018403
      py      :     0.034095
 68 H s       :     0.808306  s :     0.808306
      pz      :     0.029168  p :     0.076513
      px      :     0.017108
      py      :     0.030237
 69 H s       :     0.805829  s :     0.805829
      pz      :     0.015057  p :     0.066345
      px      :     0.021096
      py      :     0.030192
 70 H s       :     0.805294  s :     0.805294
      pz      :     0.015800  p :     0.063523
      px      :     0.019548
      py      :     0.028176
 71 H s       :     0.806030  s :     0.806030
      pz      :     0.021053  p :     0.066379
      px      :     0.017429
      py      :     0.027897
 72 H s       :     0.805129  s :     0.805129
      pz      :     0.020738  p :     0.075210
      px      :     0.020510
      py      :     0.033962
 73 H s       :     0.807121  s :     0.807121
      pz      :     0.022440  p :     0.066004
      px      :     0.017001
      py      :     0.026563
 74 H s       :     0.802218  s :     0.802218
      pz      :     0.016067  p :     0.058272
      px      :     0.013351
      py      :     0.028854
 75 C s       :     2.770039  s :     2.770039
      pz      :     0.998543  p :     3.030771
      px      :     1.018322
      py      :     1.013907
      dz2     :     0.067439  d :     0.413990
      dxz     :     0.099444
      dyz     :     0.091800
      dx2y2   :     0.079559
      dxy     :     0.075749
      f0      :     0.007965  f :     0.048871
      f+1     :     0.004463
      f-1     :     0.009300
      f+2     :     0.008851
      f-2     :     0.005056
      f+3     :     0.006723
      f-3     :     0.006512
 76 C s       :     2.776235  s :     2.776235
      pz      :     0.993118  p :     3.015523
      px      :     1.018810
      py      :     1.003595
      dz2     :     0.091305  d :     0.432889
      dxz     :     0.058010
      dyz     :     0.125189
      dx2y2   :     0.090310
      dxy     :     0.068075
      f0      :     0.007691  f :     0.047891
      f+1     :     0.005910
      f-1     :     0.009413
      f+2     :     0.005458
      f-2     :     0.007120
      f+3     :     0.007563
      f-3     :     0.004735
 77 C s       :     2.773026  s :     2.773026
      pz      :     0.992332  p :     3.015898
      px      :     1.016257
      py      :     1.007310
      dz2     :     0.091053  d :     0.428475
      dxz     :     0.074313
      dyz     :     0.097400
      dx2y2   :     0.059841
      dxy     :     0.105867
      f0      :     0.007123  f :     0.049134
      f+1     :     0.004977
      f-1     :     0.010403
      f+2     :     0.007073
      f-2     :     0.006456
      f+3     :     0.004730
      f-3     :     0.008373
 78 C s       :     2.758610  s :     2.758610
      pz      :     0.998000  p :     3.027810
      px      :     1.018491
      py      :     1.011319
      dz2     :     0.086945  d :     0.434233
      dxz     :     0.068635
      dyz     :     0.103998
      dx2y2   :     0.101247
      dxy     :     0.073408
      f0      :     0.006131  f :     0.051829
      f+1     :     0.005927
      f-1     :     0.010285
      f+2     :     0.006732
      f-2     :     0.007900
      f+3     :     0.010100
      f-3     :     0.004755
 79 C s       :     2.778688  s :     2.778688
      pz      :     0.998621  p :     3.011763
      px      :     1.022692
      py      :     0.990450
      dz2     :     0.110516  d :     0.424669
      dxz     :     0.072155
      dyz     :     0.096502
      dx2y2   :     0.039695
      dxy     :     0.105801
      f0      :     0.009478  f :     0.046686
      f+1     :     0.006139
      f-1     :     0.007397
      f+2     :     0.008417
      f-2     :     0.006325
      f+3     :     0.003391
      f-3     :     0.005539
 80 H s       :     0.802685  s :     0.802685
      pz      :     0.017957  p :     0.070113
      px      :     0.033528
      py      :     0.018628
 81 H s       :     0.799017  s :     0.799017
      pz      :     0.023749  p :     0.063975
      px      :     0.025545
      py      :     0.014682
 82 H s       :     0.804144  s :     0.804144
      pz      :     0.023001  p :     0.062277
      px      :     0.016232
      py      :     0.023044
 83 H s       :     0.798080  s :     0.798080
      pz      :     0.015030  p :     0.064958
      px      :     0.034784
      py      :     0.015143
 84 H s       :     0.804138  s :     0.804138
      pz      :     0.015477  p :     0.068989
      px      :     0.032041
      py      :     0.021470
 85 H s       :     0.802547  s :     0.802547
      pz      :     0.020307  p :     0.059158
      px      :     0.021470
      py      :     0.017381
 86 H s       :     0.798063  s :     0.798063
      pz      :     0.017023  p :     0.071901
      px      :     0.037549
      py      :     0.017330
 87 H s       :     0.798323  s :     0.798323
      pz      :     0.028259  p :     0.062904
      px      :     0.020028
      py      :     0.014618
 88 H s       :     0.801892  s :     0.801892
      pz      :     0.014348  p :     0.062087
      px      :     0.027276
      py      :     0.020464
 89 H s       :     0.802373  s :     0.802373
      pz      :     0.014777  p :     0.064131
      px      :     0.024849
      py      :     0.024505


                      *****************************
                      * 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      6.2146     6.0000    -0.2146     3.9560     3.6454     0.3106
  1 C      6.2295     6.0000    -0.2295     3.9993     3.6837     0.3156
  2 C      6.1993     6.0000    -0.1993     3.9983     3.6870     0.3112
  3 C      6.2293     6.0000    -0.2293     4.0277     3.7109     0.3168
  4 C      6.2095     6.0000    -0.2095     4.0114     3.6947     0.3167
  5 H      0.9048     1.0000     0.0952     0.9772     0.9212     0.0560
  6 H      0.8845     1.0000     0.1155     0.9755     0.9259     0.0495
  7 H      0.9010     1.0000     0.0990     0.9745     0.9195     0.0550
  8 H      0.8825     1.0000     0.1175     0.9776     0.9278     0.0498
  9 H      0.8912     1.0000     0.1088     0.9761     0.9256     0.0504
 10 H      0.8889     1.0000     0.1111     0.9791     0.9275     0.0516
 11 H      0.8915     1.0000     0.1085     0.9768     0.9257     0.0511
 12 H      0.8754     1.0000     0.1246     0.9787     0.9297     0.0490
 13 H      0.8955     1.0000     0.1045     0.9759     0.9238     0.0521
 14 H      0.9028     1.0000     0.0972     0.9852     0.9317     0.0535
 15 C      6.2193     6.0000    -0.2193     4.0110     3.7006     0.3104
 16 C      6.2056     6.0000    -0.2056     4.0023     3.6908     0.3114
 17 C      6.1925     6.0000    -0.1925     3.9667     3.6561     0.3106
 18 C      6.2572     6.0000    -0.2572     3.9988     3.6802     0.3186
 19 C      6.2180     6.0000    -0.2180     3.9908     3.6733     0.3175
 20 H      0.8957     1.0000     0.1043     0.9749     0.9201     0.0548
 21 H      0.8913     1.0000     0.1087     0.9806     0.9339     0.0466
 22 H      0.8919     1.0000     0.1081     0.9774     0.9279     0.0496
 23 H      0.8994     1.0000     0.1006     0.9783     0.9278     0.0505
 24 H      0.9074     1.0000     0.0926     0.9891     0.9411     0.0480
 25 H      0.8657     1.0000     0.1343     0.9752     0.9284     0.0468
 26 H      0.8914     1.0000     0.1086     0.9794     0.9304     0.0490
 27 H      0.8845     1.0000     0.1155     0.9774     0.9264     0.0510
 28 H      0.8876     1.0000     0.1124     0.9769     0.9259     0.0510
 29 H      0.8932     1.0000     0.1068     0.9756     0.9225     0.0530
 30 C      6.1767     6.0000    -0.1767     3.9824     3.6696     0.3128
 31 C      6.2751     6.0000    -0.2751     3.9712     3.6452     0.3261
 32 C      6.1839     6.0000    -0.1839     3.9630     3.6494     0.3136
 33 C      6.2631     6.0000    -0.2631     4.0178     3.6924     0.3255
 34 C      6.1902     6.0000    -0.1902     4.0363     3.7209     0.3154
 35 H      0.9224     1.0000     0.0776     1.0092     0.9547     0.0545
 36 H      0.8925     1.0000     0.1075     0.9786     0.9249     0.0538
 37 H      0.8794     1.0000     0.1206     0.9688     0.9159     0.0529
 38 H      0.8885     1.0000     0.1115     0.9710     0.9178     0.0531
 39 H      0.8943     1.0000     0.1057     0.9787     0.9257     0.0531
 40 H      0.8855     1.0000     0.1145     0.9831     0.9365     0.0466
 41 H      0.8717     1.0000     0.1283     0.9686     0.9171     0.0516
 42 H      0.9077     1.0000     0.0923     0.9916     0.9397     0.0519
 43 H      0.8768     1.0000     0.1232     0.9752     0.9262     0.0490
 44 H      0.8926     1.0000     0.1074     0.9843     0.9335     0.0508
 45 C      6.1846     6.0000    -0.1846     3.9877     3.6804     0.3073
 46 C      6.2117     6.0000    -0.2117     3.9897     3.6762     0.3134
 47 C      6.2140     6.0000    -0.2140     4.0023     3.6911     0.3113
 48 C      6.1873     6.0000    -0.1873     3.9810     3.6696     0.3114
 49 C      6.2655     6.0000    -0.2655     4.0042     3.6864     0.3178
 50 H      0.8938     1.0000     0.1062     0.9819     0.9322     0.0497
 51 H      0.8907     1.0000     0.1093     0.9812     0.9320     0.0492
 52 H      0.8865     1.0000     0.1135     0.9797     0.9296     0.0501
 53 H      0.9001     1.0000     0.0999     0.9793     0.9281     0.0511
 54 H      0.8944     1.0000     0.1056     0.9820     0.9343     0.0478
 55 H      0.8931     1.0000     0.1069     0.9791     0.9289     0.0502
 56 H      0.8953     1.0000     0.1047     0.9814     0.9292     0.0522
 57 H      0.8916     1.0000     0.1084     0.9814     0.9314     0.0501
 58 H      0.8919     1.0000     0.1081     0.9745     0.9195     0.0550
 59 H      0.8997     1.0000     0.1003     0.9841     0.9331     0.0510
 60 C      6.1857     6.0000    -0.1857     3.9794     3.6659     0.3135
 61 C      6.2588     6.0000    -0.2588     3.9888     3.6760     0.3128
 62 C      6.2551     6.0000    -0.2551     3.9909     3.6639     0.3270
 63 C      6.1848     6.0000    -0.1848     3.9535     3.6352     0.3183
 64 C      6.2502     6.0000    -0.2502     4.0190     3.6965     0.3225
 65 H      0.8889     1.0000     0.1111     0.9765     0.9250     0.0515
 66 H      0.8868     1.0000     0.1132     0.9782     0.9277     0.0505
 67 H      0.8863     1.0000     0.1137     0.9763     0.9283     0.0480
 68 H      0.8804     1.0000     0.1196     0.9765     0.9289     0.0476
 69 H      0.8870     1.0000     0.1130     0.9769     0.9259     0.0511
 70 H      0.8884     1.0000     0.1116     0.9774     0.9251     0.0523
 71 H      0.8865     1.0000     0.1135     0.9794     0.9284     0.0509
 72 H      0.8876     1.0000     0.1124     0.9846     0.9355     0.0491
 73 H      0.8800     1.0000     0.1200     0.9774     0.9273     0.0501
 74 H      0.8905     1.0000     0.1095     0.9736     0.9194     0.0542
 75 C      6.2041     6.0000    -0.2041     3.9704     3.6610     0.3094
 76 C      6.2096     6.0000    -0.2096     3.9547     3.6382     0.3164
 77 C      6.2390     6.0000    -0.2390     3.9950     3.6807     0.3143
 78 C      6.1804     6.0000    -0.1804     3.9766     3.6737     0.3029
 79 C      6.2444     6.0000    -0.2444     4.0004     3.6811     0.3193
 80 H      0.8866     1.0000     0.1134     0.9895     0.9408     0.0487
 81 H      0.8957     1.0000     0.1043     0.9793     0.9283     0.0510
 82 H      0.8915     1.0000     0.1085     0.9775     0.9255     0.0520
 83 H      0.8997     1.0000     0.1003     0.9885     0.9360     0.0525
 84 H      0.8915     1.0000     0.1085     0.9773     0.9278     0.0495
 85 H      0.8922     1.0000     0.1078     0.9756     0.9229     0.0527
 86 H      0.8964     1.0000     0.1036     0.9838     0.9355     0.0483
 87 H      0.8917     1.0000     0.1083     0.9784     0.9278     0.0506
 88 H      0.8894     1.0000     0.1106     0.9741     0.9215     0.0525
 89 H      0.8890     1.0000     0.1110     0.9766     0.9247     0.0519

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9154 B(  0-C ,  4-C ) :   0.9233 B(  0-C ,  5-H ) :   0.9259 
B(  0-C ,  6-H ) :   0.9355 B(  1-C ,  2-C ) :   0.9297 B(  1-C ,  7-H ) :   0.9309 
B(  1-C ,  8-H ) :   0.9324 B(  2-C ,  3-C ) :   0.9299 B(  2-C ,  9-H ) :   0.9391 
B(  2-C , 10-H ) :   0.9292 B(  3-C ,  4-C ) :   0.9289 B(  3-C , 11-H ) :   0.9381 
B(  3-C , 12-H ) :   0.9314 B(  4-C , 13-H ) :   0.9325 B(  4-C , 14-H ) :   0.9385 
B( 15-C , 16-C ) :   0.9380 B( 15-C , 19-C ) :   0.9213 B( 15-C , 20-H ) :   0.9255 
B( 15-C , 21-H ) :   0.9470 B( 16-C , 17-C ) :   0.9138 B( 16-C , 22-H ) :   0.9395 
B( 16-C , 23-H ) :   0.9415 B( 17-C , 18-C ) :   0.9041 B( 17-C , 24-H ) :   0.9500 
B( 17-C , 25-H ) :   0.9283 B( 18-C , 19-C ) :   0.9213 B( 18-C , 26-H ) :   0.9496 
B( 18-C , 27-H ) :   0.9327 B( 19-C , 28-H ) :   0.9416 B( 19-C , 29-H ) :   0.9351 
B( 30-C , 31-C ) :   0.9056 B( 30-C , 34-C ) :   0.9387 B( 30-C , 35-H ) :   0.9478 
B( 30-C , 36-H ) :   0.9270 B( 31-C , 32-C ) :   0.9045 B( 31-C , 37-H ) :   0.9314 
B( 31-C , 38-H ) :   0.9427 B( 32-C , 33-C ) :   0.9169 B( 32-C , 39-H ) :   0.9315 
B( 32-C , 40-H ) :   0.9451 B( 33-C , 34-C ) :   0.9144 B( 33-C , 41-H ) :   0.9341 
B( 33-C , 42-H ) :   0.9490 B( 34-C , 43-H ) :   0.9305 B( 34-C , 44-H ) :   0.9476 
B( 45-C , 46-C ) :   0.9251 B( 45-C , 49-C ) :   0.9194 B( 45-C , 50-H ) :   0.9391 
B( 45-C , 51-H ) :   0.9396 B( 46-C , 47-C ) :   0.9139 B( 46-C , 52-H ) :   0.9339 
B( 46-C , 53-H ) :   0.9418 B( 47-C , 48-C ) :   0.9229 B( 47-C , 54-H ) :   0.9424 
B( 47-C , 55-H ) :   0.9416 B( 48-C , 49-C ) :   0.9166 B( 48-C , 56-H ) :   0.9388 
B( 48-C , 57-H ) :   0.9395 B( 49-C , 58-H ) :   0.9305 B( 49-C , 59-H ) :   0.9423 
B( 60-C , 61-C ) :   0.9045 B( 60-C , 64-C ) :   0.9304 B( 60-C , 65-H ) :   0.9403 
B( 60-C , 66-H ) :   0.9394 B( 61-C , 62-C ) :   0.9096 B( 61-C , 67-H ) :   0.9532 
B( 61-C , 68-H ) :   0.9447 B( 62-C , 63-C ) :   0.8966 B( 62-C , 69-H ) :   0.9376 
B( 62-C , 70-H ) :   0.9375 B( 63-C , 64-C ) :   0.9104 B( 63-C , 71-H ) :   0.9373 
B( 63-C , 72-H ) :   0.9512 B( 64-C , 73-H ) :   0.9386 B( 64-C , 74-H ) :   0.9343 
B( 75-C , 76-C ) :   0.9088 B( 75-C , 79-C ) :   0.9148 B( 75-C , 80-H ) :   0.9394 
B( 75-C , 81-H ) :   0.9353 B( 76-C , 77-C ) :   0.9093 B( 76-C , 82-H ) :   0.9342 
B( 76-C , 83-H ) :   0.9438 B( 77-C , 78-C ) :   0.9180 B( 77-C , 84-H ) :   0.9444 
B( 77-C , 85-H ) :   0.9363 B( 78-C , 79-C ) :   0.9200 B( 78-C , 86-H ) :   0.9485 
B( 78-C , 87-H ) :   0.9322 B( 79-C , 88-H ) :   0.9406 B( 79-C , 89-H ) :   0.9385 



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

Total time                : 1748.756 sec
Integral trafo            :   19.397 sec (  1.1%)
FC preparation            :   39.864 sec (  2.3%)
I/O of integrals          :    0.567 sec (  0.0%)
K(i,j) Operators          :   99.875 sec (  5.7%)
T(i,j) pair energies      :    8.199 sec (  0.5%)
V-calculation             :    0.143 sec (  0.0%)
V**(-1/2)                 :    1.208 sec (  0.1%)
Gamma(ia|P)               :   92.002 sec (  5.3%)
Gamma-Trafo               :    6.673 sec (  0.4%)
D(virtual)                :    2.753 sec (  0.2%)
D(internal)               :  256.584 sec ( 14.7%)
W(virtual)                :    5.503 sec (  0.3%)
W(internal)               :  561.696 sec ( 32.1%)
L(virtual)                :   81.702 sec (  4.7%)
L(internal)               :    3.261 sec (  0.2%)
G(D)                      :   24.651 sec (  1.4%)
G(Z)                      :   25.856 sec (  1.5%)
Z-Vector Solution         :   56.126 sec (  3.2%)
3-Index Derivative        :  117.305 sec (  6.7%)
2-Index Derivative        :    1.207 sec (  0.1%)
Separable Gradient (RIJ)  :   22.828 sec (  1.3%)
Separable Gradient (COSX) :  171.472 sec (  9.8%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.274151797 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.00278357  -0.06052040  -0.00391285
  1:  -0.04581828   0.02520213   0.01234589
  2:  -0.00894374  -0.01358512   0.02280221
  3:  -0.02902717   0.01943080  -0.00052727
  4:   0.03869703   0.01503032  -0.04345218
  5:  -0.00202355   0.02163265   0.01167796
  6:  -0.00649077   0.00436687   0.00547944
  7:   0.02215874  -0.01327861   0.00016983
  8:   0.00208797  -0.00802440   0.00794500
  9:   0.01472388  -0.00076532   0.00803595
 10:  -0.00226334   0.01287271  -0.00609741
 11:   0.00928859  -0.00710459  -0.00977348
 12:  -0.00070587  -0.00155569  -0.00732706
 13:   0.01246361  -0.00449961   0.00164792
 14:  -0.00114398   0.00908879  -0.00014810
 15:  -0.04270187   0.05977519   0.01866958
 16:  -0.01442650  -0.00295362   0.01317307
 17:   0.01109393   0.06396578  -0.01664571
 18:  -0.00911406   0.02553355  -0.00237610
 19:  -0.00344459   0.02613611  -0.00677356
 20:   0.00226462  -0.03365478  -0.00628860
 21:   0.04766838  -0.02010032  -0.00674364
 22:   0.00958133  -0.01153907   0.00995892
 23:  -0.00663682   0.01750066   0.00487466
 24:   0.02400519  -0.06101147   0.00242329
 25:  -0.00681114  -0.00952981   0.00167848
 26:  -0.00928728  -0.02134355  -0.01598312
 27:   0.00279340  -0.00772431   0.00622604
 28:  -0.01261935  -0.00362446  -0.00196093
 29:   0.00809172  -0.02027800   0.00064324
 30:  -0.02625724  -0.01477205  -0.03266830
 31:  -0.03020560   0.04620699  -0.02151580
 32:   0.01712005  -0.06975223  -0.04734139
 33:   0.02337408  -0.02053900  -0.01790192
 34:   0.01616003   0.02494602   0.00939482
 35:   0.00898960  -0.00741718  -0.00449096
 36:   0.00310626   0.01084829   0.02506194
 37:   0.00994319  -0.00998006   0.01867654
 38:   0.00379787  -0.00038261   0.00132844
 39:  -0.01344243   0.01016112   0.02024014
 40:  -0.01196621   0.04390091   0.00722042
 41:  -0.01444100  -0.00753866   0.01441395
 42:   0.00393234  -0.00354655   0.01980063
 43:   0.01066127   0.00539027  -0.00418291
 44:  -0.00110612  -0.00922320   0.01282113
 45:   0.00195218   0.00541688   0.00009057
 46:   0.00294626   0.00349471   0.00532386
 47:   0.02837332   0.02553002  -0.01665265
 48:  -0.02064161  -0.02207980   0.00334785
 49:  -0.01698219   0.02222928  -0.01364313
 50:   0.00977746   0.00606962  -0.01056554
 51:  -0.01014397  -0.01205440  -0.01254780
 52:  -0.00080790   0.00136447   0.00025706
 53:   0.00478167   0.00064163  -0.00022301
 54:  -0.02083663  -0.03315974   0.00338045
 55:  -0.00564947  -0.00733207   0.00155688
 56:   0.00977923  -0.00110839   0.01893819
 57:  -0.01495402   0.02191616   0.00547451
 58:   0.01933778  -0.01489848   0.00482461
 59:   0.01182051   0.00564313   0.00972457
 60:  -0.02001644   0.01598383   0.00279254
 61:  -0.00117347  -0.01532961   0.05641298
 62:  -0.01863919   0.00124638   0.00684311
 63:  -0.00028323  -0.02034437  -0.02638235
 64:   0.03342718   0.02783871   0.00627522
 65:  -0.00067510  -0.00018050  -0.00792546
 66:  -0.00003570  -0.00382152  -0.00053581
 67:  -0.00008514  -0.04438406  -0.02134182
 68:  -0.00339115   0.04369309  -0.02055122
 69:  -0.00054074   0.00128230  -0.00176159
 70:  -0.00078829  -0.00721541   0.01782370
 71:   0.00542489  -0.00051063  -0.00417790
 72:   0.01115219   0.02808561   0.02221203
 73:   0.00132086  -0.00403180  -0.00779799
 74:  -0.00522901  -0.02168144  -0.02212322
 75:  -0.03792357   0.01227593  -0.02160990
 76:   0.01573811   0.04167636  -0.00258461
 77:   0.02682816   0.02246331   0.00183279
 78:   0.02996070  -0.01130145  -0.00366468
 79:  -0.00213942  -0.04691767   0.01666979
 80:   0.01243092  -0.01027523   0.01011272
 81:   0.00623284  -0.00992730   0.00128173
 82:   0.00405502  -0.00515049  -0.00892595
 83:  -0.00033571  -0.00003273   0.00575111
 84:  -0.01045481   0.01413550   0.00737643
 85:  -0.01352540  -0.00931983   0.01295382
 86:  -0.02860261  -0.00800705  -0.01420366
 87:  -0.00783119  -0.00452949   0.00383408
 88:   0.00703578   0.00822067  -0.00341168
 89:  -0.00084263   0.00672298  -0.00463892

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.305229
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1571.6 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.274151797047
-------------------------   --------------------


                            ***************************************
                            *     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  = (43.455882, 37.382796 34.643327)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.32193       1.12923      -0.43607
Nuclear contribution   :      0.28920      -1.07647       0.37757
                        -----------------------------------------
Total Dipole Moment    :     -0.03273       0.05276      -0.05850
                        -----------------------------------------
Magnitude (a.u.)       :      0.08531
Magnitude (Debye)      :      0.21684



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003243     0.002095     0.001612 
Rotational constants in MHz :    97.230326    62.812948    48.318336 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.046123    -0.055047    -0.046043 
x,y,z [Debye]:     0.117235    -0.139919    -0.117033 

 

                         *** 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  = (43.455882, 37.382796 34.643327)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.32160       1.12748      -0.43512
Nuclear contribution   :      0.28920      -1.07647       0.37757
                        -----------------------------------------
Total Dipole Moment    :     -0.03239       0.05100      -0.05755
                        -----------------------------------------
Magnitude (a.u.)       :      0.08345
Magnitude (Debye)      :      0.21210



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003243     0.002095     0.001612 
Rotational constants in MHz :    97.230326    62.812948    48.318336 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.045726    -0.053725    -0.044563 
x,y,z [Debye]:     0.116227    -0.136558    -0.113271 

 

                           *** 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  = (43.455882, 37.382796 34.643327)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.30736       1.08333      -0.41508
Nuclear contribution   :      0.28920      -1.07647       0.37757
                        -----------------------------------------
Total Dipole Moment    :     -0.01816       0.00685      -0.03751
                        -----------------------------------------
Magnitude (a.u.)       :      0.04224
Magnitude (Debye)      :      0.10736



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003243     0.002095     0.001612 
Rotational constants in MHz :    97.230326    62.812948    48.318336 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.032997    -0.026020    -0.004264 
x,y,z [Debye]:     0.083871    -0.066139    -0.010837 

 

Timings for individual modules:

Sum of individual times         ...     1997.656 sec (=  33.294 min)
GTO integral calculation        ...        5.589 sec (=   0.093 min)   0.3 %
SCF iterations                  ...      239.689 sec (=   3.995 min)  12.0 %
MP2 module                      ...     1752.378 sec (=  29.206 min)  87.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 23 seconds 879 msec
