
                                 *****************
                                 * 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  23.97  22.53  19.11  #1
| 14>   C  23.99  22.6  20.69  #2
| 15>   C  24.05  21.1  21.04  #3
| 16>   C  23.52  20.26  19.93  #4
| 17>   C  23.42  21.12  18.74  #5
| 18>   H  25.01  22.61  18.8  #6
| 19>   H  23.47  23.34  18.6  #7
| 20>   H  23.05  23.11  21.13  #8
| 21>   H  24.77  23.1  21.15  #9
| 22>   H  23.33  20.95  21.84  #10
| 23>   H  24.97  20.71  21.53  #11
| 24>   H  22.59  19.87  20.22  #12
| 25>   H  24.16  19.42  19.72  #13
| 26>   H  22.41  21.36  18.39  #14
| 27>   H  23.95  20.7  17.9  #15
| 28>   C  20.31  21.21  23.57  #16
| 29>   C  20  20.34  22.32  #17
| 30>   C  18.56  20.44  21.98  #18
| 31>   C  17.83  20.79  23.33  #19
| 32>   C  18.95  21.51  24.25  #20
| 33>   H  20.89  22.09  23.26  #21
| 34>   H  20.92  20.55  24.25  #22
| 35>   H  20.37  19.33  22.49  #23
| 36>   H  20.53  20.7  21.45  #24
| 37>   H  18.12  19.55  21.61  #25
| 38>   H  18.41  21.14  21.2  #26
| 39>   H  17.44  19.85  23.69  #27
| 40>   H  17  21.52  23.13  #28
| 41>   H  18.92  21.21  25.3  #29
| 42>   H  18.67  22.57  24.1  #30
| 43>   C  25.18  26.1  23.01  #31
| 44>   C  24.4  25.27  23.94  #32
| 45>   C  22.92  25.27  23.46  #33
| 46>   C  22.9  25.83  21.97  #34
| 47>   C  24.34  26.2  21.7  #35
| 48>   H  26.12  25.55  22.8  #36
| 49>   H  25.35  27.03  23.59  #37
| 50>   H  24.52  25.81  24.86  #38
| 51>   H  24.73  24.19  24.01  #39
| 52>   H  22.33  25.9  24.08  #40
| 53>   H  22.56  24.25  23.49  #41
| 54>   H  22.21  26.68  22.02  #42
| 55>   H  22.45  25.03  21.29  #43
| 56>   H  24.39  27.19  21.41  #44
| 57>   H  24.8  25.62  20.86  #45
| 58>   C  17.9  25.8  23.92  #46
| 59>   C  19.01  25.65  22.85  #47
| 60>   C  18.81  26.78  21.84  #48
| 61>   C  17.82  27.75  22.41  #49
| 62>   C  17.11  27.09  23.65  #50
| 63>   H  18.36  25.85  24.87  #51
| 64>   H  17.26  24.87  23.95  #52
| 65>   H  18.86  24.66  22.21  #53
| 66>   H  19.98  25.55  23.24  #54
| 67>   H  18.45  26.44  20.9  #55
| 68>   H  19.74  27.28  21.76  #56
| 69>   H  17.09  28.08  21.64  #57
| 70>   H  18.35  28.61  22.77  #58
| 71>   H  16.05  26.81  23.51  #59
| 72>   H  17.13  27.72  24.57  #60
| 73>   C  24.72  20.35  25.51  #61
| 74>   C  23.78  19.94  26.66  #62
| 75>   C  23.96  18.41  26.9  #63
| 76>   C  25.24  17.99  26.15  #64
| 77>   C  25.56  19.12  25.19  #65
| 78>   H  25.45  21.07  25.82  #66
| 79>   H  24.22  20.77  24.62  #67
| 80>   H  22.7  20.23  26.44  #68
| 81>   H  24.22  20.37  27.52  #69
| 82>   H  23.12  17.8  26.59  #70
| 83>   H  24.01  18.2  27.97  #71
| 84>   H  25.06  17.04  25.65  #72
| 85>   H  26.13  17.8  26.82  #73
| 86>   H  25.68  18.92  24.15  #74
| 87>   H  26.59  19.34  25.49  #75
| 88>   C  14.78  24.8  20.01  #76
| 89>   C  13.42  24.21  20.37  #77
| 90>   C  13.39  23.75  21.81  #78
| 91>   C  14.75  24.05  22.42  #79
| 92>   C  15.63  24.71  21.33  #80
| 93>   H  14.77  25.85  19.58  #81
| 94>   H  15.16  24.11  19.18  #82
| 95>   H  12.94  23.58  19.66  #83
| 96>   H  12.7  25.02  20.37  #84
| 97>   H  13.27  22.68  21.81  #85
| 98>   H  12.59  24.19  22.37  #86
| 99>   H  15.35  23.23  22.77  #87
|100>   H  14.75  24.87  23.13  #88
|101>   H  16.51  24.16  21.14  #89
|102>   H  15.96  25.68  21.55  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     23.970000   22.530000   19.110000
  C     23.990000   22.600000   20.690000
  C     24.050000   21.100000   21.040000
  C     23.520000   20.260000   19.930000
  C     23.420000   21.120000   18.740000
  H     25.010000   22.610000   18.800000
  H     23.470000   23.340000   18.600000
  H     23.050000   23.110000   21.130000
  H     24.770000   23.100000   21.150000
  H     23.330000   20.950000   21.840000
  H     24.970000   20.710000   21.530000
  H     22.590000   19.870000   20.220000
  H     24.160000   19.420000   19.720000
  H     22.410000   21.360000   18.390000
  H     23.950000   20.700000   17.900000
  C     20.310000   21.210000   23.570000
  C     20.000000   20.340000   22.320000
  C     18.560000   20.440000   21.980000
  C     17.830000   20.790000   23.330000
  C     18.950000   21.510000   24.250000
  H     20.890000   22.090000   23.260000
  H     20.920000   20.550000   24.250000
  H     20.370000   19.330000   22.490000
  H     20.530000   20.700000   21.450000
  H     18.120000   19.550000   21.610000
  H     18.410000   21.140000   21.200000
  H     17.440000   19.850000   23.690000
  H     17.000000   21.520000   23.130000
  H     18.920000   21.210000   25.300000
  H     18.670000   22.570000   24.100000
  C     25.180000   26.100000   23.010000
  C     24.400000   25.270000   23.940000
  C     22.920000   25.270000   23.460000
  C     22.900000   25.830000   21.970000
  C     24.340000   26.200000   21.700000
  H     26.120000   25.550000   22.800000
  H     25.350000   27.030000   23.590000
  H     24.520000   25.810000   24.860000
  H     24.730000   24.190000   24.010000
  H     22.330000   25.900000   24.080000
  H     22.560000   24.250000   23.490000
  H     22.210000   26.680000   22.020000
  H     22.450000   25.030000   21.290000
  H     24.390000   27.190000   21.410000
  H     24.800000   25.620000   20.860000
  C     17.900000   25.800000   23.920000
  C     19.010000   25.650000   22.850000
  C     18.810000   26.780000   21.840000
  C     17.820000   27.750000   22.410000
  C     17.110000   27.090000   23.650000
  H     18.360000   25.850000   24.870000
  H     17.260000   24.870000   23.950000
  H     18.860000   24.660000   22.210000
  H     19.980000   25.550000   23.240000
  H     18.450000   26.440000   20.900000
  H     19.740000   27.280000   21.760000
  H     17.090000   28.080000   21.640000
  H     18.350000   28.610000   22.770000
  H     16.050000   26.810000   23.510000
  H     17.130000   27.720000   24.570000
  C     24.720000   20.350000   25.510000
  C     23.780000   19.940000   26.660000
  C     23.960000   18.410000   26.900000
  C     25.240000   17.990000   26.150000
  C     25.560000   19.120000   25.190000
  H     25.450000   21.070000   25.820000
  H     24.220000   20.770000   24.620000
  H     22.700000   20.230000   26.440000
  H     24.220000   20.370000   27.520000
  H     23.120000   17.800000   26.590000
  H     24.010000   18.200000   27.970000
  H     25.060000   17.040000   25.650000
  H     26.130000   17.800000   26.820000
  H     25.680000   18.920000   24.150000
  H     26.590000   19.340000   25.490000
  C     14.780000   24.800000   20.010000
  C     13.420000   24.210000   20.370000
  C     13.390000   23.750000   21.810000
  C     14.750000   24.050000   22.420000
  C     15.630000   24.710000   21.330000
  H     14.770000   25.850000   19.580000
  H     15.160000   24.110000   19.180000
  H     12.940000   23.580000   19.660000
  H     12.700000   25.020000   20.370000
  H     13.270000   22.680000   21.810000
  H     12.590000   24.190000   22.370000
  H     15.350000   23.230000   22.770000
  H     14.750000   24.870000   23.130000
  H     16.510000   24.160000   21.140000
  H     15.960000   25.680000   21.550000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   45.296735   42.575530   36.112666
   1 C     6.0000    0    12.011   45.334530   42.707811   39.098434
   2 C     6.0000    0    12.011   45.447914   39.873221   39.759838
   3 C     6.0000    0    12.011   44.446359   38.285851   37.662242
   4 C     6.0000    0    12.011   44.257386   39.911016   35.413468
   5 H     1.0000    0     1.008   47.262051   42.726708   35.526851
   6 H     1.0000    0     1.008   44.351872   44.106208   35.148906
   7 H     1.0000    0     1.008   43.558187   43.671571   39.929913
   8 H     1.0000    0     1.008   46.808516   43.652674   39.967708
   9 H     1.0000    0     1.008   44.087311   39.589763   41.271619
  10 H     1.0000    0     1.008   47.186462   39.136228   40.685804
  11 H     1.0000    0     1.008   42.688913   37.548858   38.210262
  12 H     1.0000    0     1.008   45.655783   36.698482   37.265399
  13 H     1.0000    0     1.008   42.348763   40.364550   34.752064
  14 H     1.0000    0     1.008   45.258941   39.117331   33.826098
  15 C     6.0000    0    12.011   38.380338   40.081091   44.540845
  16 C     6.0000    0    12.011   37.794523   38.437030   42.178687
  17 C     6.0000    0    12.011   35.073317   38.626002   41.536180
  18 C     6.0000    0    12.011   33.693817   39.287406   44.087311
  19 C     6.0000    0    12.011   35.810310   40.648009   45.825859
  20 H     1.0000    0     1.008   39.476379   41.744050   43.955030
  21 H     1.0000    0     1.008   39.533071   38.833872   45.825859
  22 H     1.0000    0     1.008   38.493721   36.528406   42.499941
  23 H     1.0000    0     1.008   38.796078   39.117331   40.534626
  24 H     1.0000    0     1.008   34.241838   36.944146   40.836982
  25 H     1.0000    0     1.008   34.789858   39.948810   40.062194
  26 H     1.0000    0     1.008   32.956824   37.511064   44.767612
  27 H     1.0000    0     1.008   32.125344   40.666906   43.709365
  28 H     1.0000    0     1.008   35.753618   40.081091   47.810071
  29 H     1.0000    0     1.008   35.281187   42.651119   45.542400
  30 C     6.0000    0    12.011   47.583304   49.321852   43.482598
  31 C     6.0000    0    12.011   46.109318   47.753379   45.240044
  32 C     6.0000    0    12.011   43.312523   47.753379   44.332975
  33 C     6.0000    0    12.011   43.274728   48.811626   41.517283
  34 C     6.0000    0    12.011   45.995934   49.510825   41.007057
  35 H     1.0000    0     1.008   49.359647   48.282503   43.085756
  36 H     1.0000    0     1.008   47.904557   51.079297   44.578639
  37 H     1.0000    0     1.008   46.336085   48.773832   46.978592
  38 H     1.0000    0     1.008   46.732927   45.712475   45.372324
  39 H     1.0000    0     1.008   42.197585   48.943907   45.504605
  40 H     1.0000    0     1.008   42.632222   45.825859   44.389667
  41 H     1.0000    0     1.008   41.970817   50.417893   41.611769
  42 H     1.0000    0     1.008   42.424352   47.299845   40.232269
  43 H     1.0000    0     1.008   46.090420   51.381654   40.459037
  44 H     1.0000    0     1.008   46.865208   48.414784   39.419687
  45 C     6.0000    0    12.011   33.826098   48.754934   45.202249
  46 C     6.0000    0    12.011   35.923694   48.471475   43.180242
  47 C     6.0000    0    12.011   35.545749   50.606866   41.271619
  48 C     6.0000    0    12.011   33.674920   52.439900   42.348763
  49 C     6.0000    0    12.011   32.333214   51.192681   44.692023
  50 H     1.0000    0     1.008   34.695372   48.849421   46.997489
  51 H     1.0000    0     1.008   32.616673   46.997489   45.258941
  52 H     1.0000    0     1.008   35.640235   46.600646   41.970817
  53 H     1.0000    0     1.008   37.756728   48.282503   43.917235
  54 H     1.0000    0     1.008   34.865447   49.964359   39.495276
  55 H     1.0000    0     1.008   37.303194   51.551729   41.120441
  56 H     1.0000    0     1.008   32.295420   53.063510   40.893674
  57 H     1.0000    0     1.008   34.676475   54.065065   43.029064
  58 H     1.0000    0     1.008   30.330104   50.663558   44.427461
  59 H     1.0000    0     1.008   32.371009   52.383208   46.430571
  60 C     6.0000    0    12.011   46.714030   38.455927   48.206914
  61 C     6.0000    0    12.011   44.937687   37.681139   50.380099
  62 C     6.0000    0    12.011   45.277838   34.789858   50.833633
  63 C     6.0000    0    12.011   47.696688   33.996173   49.416338
  64 C     6.0000    0    12.011   48.301400   36.131564   47.602201
  65 H     1.0000    0     1.008   48.093530   39.816530   48.792729
  66 H     1.0000    0     1.008   45.769167   39.249612   46.525057
  67 H     1.0000    0     1.008   42.896783   38.229160   49.964359
  68 H     1.0000    0     1.008   45.769167   38.493721   52.005263
  69 H     1.0000    0     1.008   43.690468   33.637125   50.247818
  70 H     1.0000    0     1.008   45.372324   34.393016   52.855640
  71 H     1.0000    0     1.008   47.356537   32.200933   48.471475
  72 H     1.0000    0     1.008   49.378544   33.637125   50.682455
  73 H     1.0000    0     1.008   48.528167   35.753618   45.636886
  74 H     1.0000    0     1.008   50.247818   36.547303   48.169119
  75 C     6.0000    0    12.011   27.930152   46.865208   37.813420
  76 C     6.0000    0    12.011   25.360125   45.750270   38.493721
  77 C     6.0000    0    12.011   25.303433   44.880996   41.214927
  78 C     6.0000    0    12.011   27.873460   45.447914   42.367660
  79 C     6.0000    0    12.011   29.536419   46.695133   40.307858
  80 H     1.0000    0     1.008   27.911255   48.849421   37.000838
  81 H     1.0000    0     1.008   28.648248   45.561297   36.244947
  82 H     1.0000    0     1.008   24.453056   44.559742   37.152016
  83 H     1.0000    0     1.008   23.999522   47.280948   38.493721
  84 H     1.0000    0     1.008   25.076666   42.858989   41.214927
  85 H     1.0000    0     1.008   23.791652   45.712475   42.273174
  86 H     1.0000    0     1.008   29.007296   43.898338   43.029064
  87 H     1.0000    0     1.008   27.873460   46.997489   43.709365
  88 H     1.0000    0     1.008   31.199378   45.655783   39.948810
  89 H     1.0000    0     1.008   30.160029   48.528167   40.723598

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.581676325928     0.00000000     0.00000000
 C      2   1   0     1.541460346555   100.61697068     0.00000000
 C      3   2   1     1.489496559244   111.45208507   336.87193558
 C      4   3   2     1.471631747415   107.29061324    13.63566075
 H      1   2   3     1.088163590643   105.61921867   267.00738408
 H      1   2   3     1.079907403438   116.38631921   151.42897010
 H      2   1   3     1.156416879849   112.91231903   240.47634075
 H      2   1   3     1.034408043279   118.36942327   119.63105971
 H      3   2   1     1.086692228738   106.00291072   224.82391465
 H      3   2   1     1.112924076476   118.23888035   113.66661526
 H      4   3   2     1.049333121559   108.60284648   251.95417756
 H      4   3   2     1.076707945545   111.95082785   134.15226416
 H      5   4   3     1.095536398300   116.67995915   248.75630291
 H      5   4   3     1.078378412247   111.64641790   125.52001940
 C     10   3   2     3.490114611299   158.11675800    45.87338550
 C     16  10   3     1.554187890829    74.46798436    68.05775186
 C     17  16  10     1.482969992953   109.89705077   204.75126897
 C     18  17  16     1.574134682929   105.58560394   333.87023338
 C     16  10   3     1.549838701285   172.40011644   328.67081681
 H     16  10   3     1.098590005416    57.51801508   302.67995248
 H     16  10   3     1.126987133911    77.70768484   178.08731827
 H     17  16  10     1.088990358084   109.01709066    77.41613737
 H     17  16  10     1.080462863776   111.30048225   321.39503959
 H     18  17  16     1.059528196888   115.25622908   215.92033053
 H     18  17  16     1.058725649071   110.55275981    98.57044670
 H     19  18  17     1.079490620617   105.06627198   260.98170831
 H     19  18  17     1.123298713611   109.53970349   141.68773882
 H     20  16  21     1.092428487362   113.11982275   246.09854100
 H     20  16  21     1.106571281030   110.36423539    13.44476188
 C      9   2   1     3.553547523251   136.70544805   110.96090035
 C     31   9   2     1.470442110387    78.07171283    68.93631769
 C     32  31   9     1.555892027102   108.02674855   282.87212041
 C     33  32  31     1.591885674287   107.50027180    14.76738729
 C     34  33  32     1.511092320145   103.96956779   356.66472259
 H     31   9   2     1.109143813939    65.16839196   184.00328877
 H     31   9   2     1.109143813939   177.80374643   186.45541352
 H     32  31   9     1.073498952026   101.46644726   165.23872193
 H     32  31   9     1.131459234794   115.03689589    42.61927242
 H     33  32  31     1.062732327541   110.37180377   255.63722334
 H     33  32  31     1.082081327812   107.93340103   134.20564125
 H     34  33  32     1.095947079014   103.77122893   236.35405590
 H     34  33  32     1.142322196230   108.40694558   120.80395399
 H     35  34  33     1.032811696293   109.33014267   235.43675261
 H     35  34  33     1.119642800182   113.49863276   118.05601344
 C     30  20  16     3.325387195501   175.11287356   254.95337812
 C     46  30  20     1.549031955771    77.13868698   119.85015993
 C     47  46  30     1.528724958912   106.92034409   155.51273793
 C     48  47  46     1.498632710173   108.27482359    11.55713782
 C     46  30  20     1.536587127370   160.73449067   231.40991892
 H     46  30  20     1.056692954457    84.05908435     9.53284323
 H     46  30  20     1.129336088151    47.92618254   252.88431663
 H     47  46  30     1.188360214750   111.23734942    42.48051458
 H     47  46  30     1.050238068249   114.49053084   285.30438621
 H     48  47  46     1.062449998823   113.09879100   251.09343897
 H     48  47  46     1.058914538572   106.50144189   127.08493618
 H     49  48  47     1.111170553966   111.26310376   222.77243275
 H     49  48  47     1.072427153703   108.67813461   103.23182837
 H     50  46  30     1.105260150372   107.61686892    15.63044215
 H     50  46  30     1.115212984142   108.66790055   129.24293639
 C     10   3   2     3.970012594438   117.99720702   253.49146968
 C     61  10   3     1.540843924608   121.10194630   188.42624765
 C     62  61  10     1.559134375222   107.79255767   102.26404477
 C     63  62  61     1.541849538703   106.75473921    13.88627105
 C     64  63  62     1.516871781002   106.26376064   344.27681676
 H     61  10   3     1.071167587262   113.86339319    49.80234563
 H     61  10   3     1.103856874780    15.96494905   115.71095250
 H     62  61  10     1.139692941103   111.48917340   337.84801987
 H     62  61  10     1.057402477773   104.17905589   211.27207334
 H     63  62  61     1.083420509313   114.76870400   251.01725240
 H     63  62  61     1.091558518816   110.17997327   136.60787506
 H     64  63  62     1.088531120364   108.89829725   221.99776710
 H     64  63  62     1.130088492110   114.28075351   105.18494585
 H     65  64  63     1.065833007558   120.09965332   234.79799472
 H     65  64  63     1.095125563577   100.06100649   125.12928173
 C     55  48  47     4.117110637328   128.37260045    67.27839940
 C     76  55  48     1.525549081479   153.85896557   350.05763321
 C     77  76  55     1.511985449665   111.10608332   341.71239675
 C     78  77  76     1.520427571442   107.71750925     0.45701759
 C     79  78  77     1.548579994705   108.05932895     0.09667598
 H     76  55  48     1.134680571791    73.80940458   106.61088960
 H     76  55  48     1.144290172989    95.79519198   212.27032685
 H     77  76  55     1.063672882046   118.28412406   203.01123576
 H     77  76  55     1.083743512091   107.65056808    93.04439452
 H     78  77  76     1.076707945545   107.73119365   245.10756000
 H     78  77  76     1.071074227120   112.81682651   124.79669339
 H     79  78  77     1.074662737793   118.65364970   242.55157631
 H     79  78  77     1.084665847162   114.31710489   107.98986392
 H     80  79  78     1.054988151592   112.24579602   238.96817193
 H     80  79  78     1.047950380505   115.19338502   118.96155019

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.988935088510     0.00000000     0.00000000
 C      2   1   0     2.912937901287   100.61697068     0.00000000
 C      3   2   1     2.814740574389   111.45208507   336.87193558
 C      4   3   2     2.780980972598   107.29061324    13.63566075
 H      1   2   3     2.056331175219   105.61921867   267.00738408
 H      1   2   3     2.040729242492   116.38631921   151.42897010
 H      2   1   3     2.185311199559   112.91231903   240.47634075
 H      2   1   3     1.954747912522   118.36942327   119.63105971
 H      3   2   1     2.053550704176   106.00291072   224.82391465
 H      3   2   1     2.103121712387   118.23888035   113.66661526
 H      4   3   2     1.982952222999   108.60284648   251.95417756
 H      4   3   2     2.034683143297   111.95082785   134.15226416
 H      5   4   3     2.070263762529   116.67995915   248.75630291
 H      5   4   3     2.037839867879   111.64641790   125.52001940
 C     10   3   2     6.595360791351   158.11675800    45.87338550
 C     16  10   3     2.936989474324    74.46798436    68.05775186
 C     17  16  10     2.802407151505   109.89705077   204.75126897
 C     18  17  16     2.974683448643   105.58560394   333.87023338
 C     16  10   3     2.928770697180   172.40011644   328.67081681
 H     16  10   3     2.076034243699    57.51801508   302.67995248
 H     16  10   3     2.129697039544    77.70768484   178.08731827
 H     17  16  10     2.057893539260   109.01709066    77.41613737
 H     17  16  10     2.041778910410   111.30048225   321.39503959
 H     18  17  16     2.002218123285   115.25622908   215.92033053
 H     18  17  16     2.000701527701   110.55275981    98.57044670
 H     19  18  17     2.039941637103   105.06627198   260.98170831
 H     19  18  17     2.122726935311   109.53970349   141.68773882
 H     20  16  21     2.064390662008   113.11982275   246.09854100
 H     20  16  21     2.091116668809   110.36423539    13.44476188
 C      9   2   1     6.715231622818   136.70544805   110.96090035
 C     31   9   2     2.778732884417    78.07171283    68.93631769
 C     32  31   9     2.940209825175   108.02674855   282.87212041
 C     33  32  31     3.008227960915   107.50027180    14.76738729
 C     34  33  32     2.855550648145   103.96956779   356.66472259
 H     31   9   2     2.095978051478    65.16839196   184.00328877
 H     31   9   2     2.095978051478   177.80374643   186.45541352
 H     32  31   9     2.028619024380   101.46644726   165.23872193
 H     32  31   9     2.138148085456   115.03689589    42.61927242
 H     33  32  31     2.008273052717   110.37180377   255.63722334
 H     33  32  31     2.044837364195   107.93340103   134.20564125
 H     34  33  32     2.071039836608   103.77122893   236.35405590
 H     34  33  32     2.158676107574   108.40694558   120.80395399
 H     35  34  33     1.951731253905   109.33014267   235.43675261
 H     35  34  33     2.115818260161   113.49863276   118.05601344
 C     30  20  16     6.284071088745   175.11287356   254.95337812
 C     46  30  20     2.927246169100    77.13868698   119.85015993
 C     47  46  30     2.888871506433   106.92034409   155.51273793
 C     48  47  46     2.832005397563   108.27482359    11.55713782
 C     46  30  20     2.903728851639   160.73449067   231.40991892
 H     46  30  20     1.996860291569    84.05908435     9.53284323
 H     46  30  20     2.134135919759    47.92618254   252.88431663
 H     47  46  30     2.245675354325   111.23734942    42.48051458
 H     47  46  30     1.984662324410   114.49053084   285.30438621
 H     48  47  46     2.007739528761   113.09879100   251.09343897
 H     48  47  46     2.001058477129   106.50144189   127.08493618
 H     49  48  47     2.099808035072   111.26310376   222.77243275
 H     49  48  47     2.026593619080   108.67813461   103.23182837
 H     50  46  30     2.088638990939   107.61686892    15.63044215
 H     50  46  30     2.107447121022   108.66790055   129.24293639
 C     10   3   2     7.502236551707   117.99720702   253.49146968
 C     61  10   3     2.911773032625   121.10194630   188.42624765
 C     62  61  10     2.946336975153   107.79255767   102.26404477
 C     63  62  61     2.913673367862   106.75473921    13.88627105
 C     64  63  62     2.866472246367   106.26376064   344.27681676
 H     61  10   3     2.024213383458   113.86339319    49.80234563
 H     61  10   3     2.085987184381    15.96494905   115.71095250
 H     62  61  10     2.153707535448   111.48917340   337.84801987
 H     62  61  10     1.998201096320   104.17905589   211.27207334
 H     63  62  61     2.047368050475   114.76870400   251.01725240
 H     63  62  61     2.062746659711   110.17997327   136.60787506
 H     64  63  62     2.057025705738   108.89829725   221.99776710
 H     64  63  62     2.135557757184   114.28075351   105.18494585
 H     65  64  63     2.014132488778   120.09965332   234.79799472
 H     65  64  63     2.069487397417   100.06100649   125.12928173
 C     55  48  47     7.780211567604   128.37260045    67.27839940
 C     76  55  48     2.882869967850   153.85896557   350.05763321
 C     77  76  55     2.857238418341   111.10608332   341.71239675
 C     78  77  76     2.873191716488   107.71750925     0.45701759
 C     79  78  77     2.926392086461   108.05932895     0.09667598
 H     76  55  48     2.144235530166    73.80940458   106.61088960
 H     76  55  48     2.162395044687    95.79519198   212.27032685
 H     77  76  55     2.010050443146   118.28412406   203.01123576
 H     77  76  55     2.047978437267   107.65056808    93.04439452
 H     78  77  76     2.034683143297   107.73119365   245.10756000
 H     78  77  76     2.024036958358   112.81682651   124.79669339
 H     79  78  77     2.030818260758   118.65364970   242.55157631
 H     79  78  77     2.049721397954   114.31710489   107.98986392
 H     80  79  78     1.993638681041   112.24579602   238.96817193
 H     80  79  78     1.980339221092   115.19338502   118.96155019

---------------------
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             ...     82601
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    150100
          la=0 lb=0:  29012 shell pairs
          la=1 lb=0:  26098 shell pairs
          la=1 lb=1:   5925 shell pairs
          la=2 lb=0:   9536 shell pairs
          la=2 lb=1:   4232 shell pairs
          la=2 lb=2:    786 shell pairs
          la=3 lb=0:   4339 shell pairs
          la=3 lb=1:   1890 shell pairs
          la=3 lb=2:    644 shell pairs
          la=3 lb=3:    139 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=   2952.574597589209 Eh

SHARK setup successfully completed in   2.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 118.5 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            ....   2952.5745975892 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 6.493e-05
Time for diagonalization                   ...    0.263 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.260 sec
Total time needed                          ...    0.534 sec

Time for model grid setup =    0.864 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 (   0.4 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                  ...    46792
Total number of batches                      ...      787
Average number of points per batch           ...       59
Average number of grid points per atom       ...      520
UseSFitting                                  ... on

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

Total number of grid points                  ...    95195
Total number of batches                      ...     1530
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1058
UseSFitting                                  ... on

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

Total number of grid points                  ...   205085
Total number of batches                      ...     3249
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2279
UseSFitting                                  ... on

Time for X-Grid setup             =    4.143 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3820274061   0.000000000000 0.03379964  0.00042862  0.2189887 0.7000
  1  -1170.0310825186  -0.649055112509 0.02617985  0.00034347  0.1630259 0.7000
                               ***Turning on DIIS***
  2  -1170.4141204296  -0.383037911006 0.01919854  0.00022930  0.1208715 0.7000
  3  -1174.7867690909  -4.372648661305 0.04803511  0.00049930  0.0890276 0.0000
  4  -1170.9679927926   3.818776298372 0.00514232  0.00009191  0.0080744 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  -1171.22464447  -0.2566516788  0.000927  0.000927  0.002571  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.19709807   0.0275464022  0.000431  0.000533  0.002563  0.000038
  7  -1171.19722811  -0.0001300437  0.000122  0.000245  0.000937  0.000015
  8  -1171.19724820  -0.0000200826  0.000044  0.000039  0.000288  0.000004
  9  -1171.19724940  -0.0000012084  0.000011  0.000013  0.000047  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.661618510 Eh
New exchange energy                            =   -177.661651941 Eh
Exchange energy change after final integration =     -0.000033432 Eh
Total energy after final integration           =  -1171.197282813 Eh
Final COS-X integration done in                =    42.303 sec

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

Total Energy       :        -1171.19728281 Eh          -31869.89830 eV

Components:
Nuclear Repulsion  :         2952.57459759 Eh           80343.63939 eV
Electronic Energy  :        -4123.77188040 Eh         -112213.53769 eV
One Electron Energy:        -7457.88601212 Eh         -202939.39563 eV
Two Electron Energy:         3334.11413172 Eh           90725.85794 eV
Max COSX asymmetry :            0.00000624 Eh               0.00017 eV

Virial components:
Potential Energy   :        -2342.30457874 Eh          -63737.34793 eV
Kinetic Energy     :         1171.10729592 Eh           31867.44963 eV
Virial Ratio       :            2.00007684


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

  Last Energy change         ...    2.2435e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.7756e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0124e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.0266e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    4.0606e-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     -11.219695      -305.3034 
   1   2.0000     -11.219080      -305.2867 
   2   2.0000     -11.218045      -305.2585 
   3   2.0000     -11.216958      -305.2290 
   4   2.0000     -11.216719      -305.2224 
   5   2.0000     -11.216397      -305.2137 
   6   2.0000     -11.215739      -305.1958 
   7   2.0000     -11.212907      -305.1187 
   8   2.0000     -11.212619      -305.1109 
   9   2.0000     -11.211902      -305.0914 
  10   2.0000     -11.211681      -305.0854 
  11   2.0000     -11.209672      -305.0307 
  12   2.0000     -11.208855      -305.0084 
  13   2.0000     -11.208668      -305.0034 
  14   2.0000     -11.207359      -304.9678 
  15   2.0000     -11.205475      -304.9165 
  16   2.0000     -11.205412      -304.9148 
  17   2.0000     -11.205061      -304.9052 
  18   2.0000     -11.204586      -304.8923 
  19   2.0000     -11.204263      -304.8835 
  20   2.0000     -11.203456      -304.8615 
  21   2.0000     -11.203214      -304.8549 
  22   2.0000     -11.202550      -304.8369 
  23   2.0000     -11.202367      -304.8319 
  24   2.0000     -11.199034      -304.7412 
  25   2.0000     -11.198609      -304.7296 
  26   2.0000     -11.198574      -304.7287 
  27   2.0000     -11.198305      -304.7214 
  28   2.0000     -11.197203      -304.6914 
  29   2.0000     -11.193252      -304.5839 
  30   2.0000      -1.117054       -30.3966 
  31   2.0000      -1.111147       -30.2358 
  32   2.0000      -1.110750       -30.2250 
  33   2.0000      -1.108559       -30.1654 
  34   2.0000      -1.107899       -30.1475 
  35   2.0000      -1.102325       -29.9958 
  36   2.0000      -0.972252       -26.4563 
  37   2.0000      -0.971655       -26.4401 
  38   2.0000      -0.968568       -26.3561 
  39   2.0000      -0.966791       -26.3077 
  40   2.0000      -0.962866       -26.2009 
  41   2.0000      -0.961792       -26.1717 
  42   2.0000      -0.960491       -26.1363 
  43   2.0000      -0.959201       -26.1012 
  44   2.0000      -0.957360       -26.0511 
  45   2.0000      -0.953256       -25.9394 
  46   2.0000      -0.950899       -25.8753 
  47   2.0000      -0.948476       -25.8093 
  48   2.0000      -0.782730       -21.2992 
  49   2.0000      -0.776764       -21.1368 
  50   2.0000      -0.774127       -21.0651 
  51   2.0000      -0.773836       -21.0572 
  52   2.0000      -0.772346       -21.0166 
  53   2.0000      -0.771137       -20.9837 
  54   2.0000      -0.768670       -20.9166 
  55   2.0000      -0.766083       -20.8462 
  56   2.0000      -0.765123       -20.8201 
  57   2.0000      -0.763860       -20.7857 
  58   2.0000      -0.763186       -20.7674 
  59   2.0000      -0.751802       -20.4576 
  60   2.0000      -0.665676       -18.1140 
  61   2.0000      -0.662824       -18.0364 
  62   2.0000      -0.658864       -17.9286 
  63   2.0000      -0.657484       -17.8910 
  64   2.0000      -0.654237       -17.8027 
  65   2.0000      -0.653375       -17.7792 
  66   2.0000      -0.649733       -17.6801 
  67   2.0000      -0.640886       -17.4394 
  68   2.0000      -0.637425       -17.3452 
  69   2.0000      -0.633983       -17.2516 
  70   2.0000      -0.630689       -17.1619 
  71   2.0000      -0.629890       -17.1402 
  72   2.0000      -0.586110       -15.9489 
  73   2.0000      -0.582742       -15.8572 
  74   2.0000      -0.577763       -15.7217 
  75   2.0000      -0.575553       -15.6616 
  76   2.0000      -0.574372       -15.6295 
  77   2.0000      -0.573627       -15.6092 
  78   2.0000      -0.572318       -15.5736 
  79   2.0000      -0.566831       -15.4242 
  80   2.0000      -0.566504       -15.4154 
  81   2.0000      -0.565426       -15.3860 
  82   2.0000      -0.560995       -15.2654 
  83   2.0000      -0.559905       -15.2358 
  84   2.0000      -0.491691       -13.3796 
  85   2.0000      -0.490662       -13.3516 
  86   2.0000      -0.489291       -13.3143 
  87   2.0000      -0.487050       -13.2533 
  88   2.0000      -0.481114       -13.0918 
  89   2.0000      -0.480736       -13.0815 
  90   2.0000      -0.478721       -13.0266 
  91   2.0000      -0.478290       -13.0149 
  92   2.0000      -0.475359       -12.9352 
  93   2.0000      -0.474754       -12.9187 
  94   2.0000      -0.473944       -12.8967 
  95   2.0000      -0.469110       -12.7651 
  96   2.0000      -0.468878       -12.7588 
  97   2.0000      -0.467748       -12.7281 
  98   2.0000      -0.465993       -12.6803 
  99   2.0000      -0.464516       -12.6401 
 100   2.0000      -0.462166       -12.5762 
 101   2.0000      -0.461028       -12.5452 
 102   2.0000      -0.460297       -12.5253 
 103   2.0000      -0.459041       -12.4911 
 104   2.0000      -0.455402       -12.3921 
 105   2.0000      -0.454194       -12.3593 
 106   2.0000      -0.452967       -12.3259 
 107   2.0000      -0.450896       -12.2695 
 108   2.0000      -0.448431       -12.2024 
 109   2.0000      -0.444737       -12.1019 
 110   2.0000      -0.444182       -12.0868 
 111   2.0000      -0.444101       -12.0846 
 112   2.0000      -0.443287       -12.0624 
 113   2.0000      -0.441893       -12.0245 
 114   2.0000      -0.439483       -11.9589 
 115   2.0000      -0.437207       -11.8970 
 116   2.0000      -0.429988       -11.7006 
 117   2.0000      -0.427187       -11.6244 
 118   2.0000      -0.425250       -11.5717 
 119   2.0000      -0.423212       -11.5162 
 120   0.0000       0.104776         2.8511 
 121   0.0000       0.117269         3.1910 
 122   0.0000       0.127030         3.4567 
 123   0.0000       0.129968         3.5366 
 124   0.0000       0.137088         3.7303 
 125   0.0000       0.142287         3.8718 
 126   0.0000       0.149886         4.0786 
 127   0.0000       0.152239         4.1426 
 128   0.0000       0.153624         4.1803 
 129   0.0000       0.156497         4.2585 
 130   0.0000       0.159233         4.3330 
 131   0.0000       0.167345         4.5537 
 132   0.0000       0.168017         4.5720 
 133   0.0000       0.171597         4.6694 
 134   0.0000       0.175722         4.7816 
 135   0.0000       0.177142         4.8203 
 136   0.0000       0.179798         4.8925 
 137   0.0000       0.183282         4.9874 
 138   0.0000       0.184619         5.0237 
 139   0.0000       0.186741         5.0815 
 140   0.0000       0.188662         5.1337 
 141   0.0000       0.189715         5.1624 
 142   0.0000       0.193149         5.2559 
 143   0.0000       0.194220         5.2850 
 144   0.0000       0.196484         5.3466 
 145   0.0000       0.201484         5.4827 
 146   0.0000       0.206264         5.6127 
 147   0.0000       0.207222         5.6388 
 148   0.0000       0.208868         5.6836 
 149   0.0000       0.210932         5.7398 
 150   0.0000       0.213718         5.8156 
 151   0.0000       0.216929         5.9029 
 152   0.0000       0.221597         6.0300 
 153   0.0000       0.225748         6.1429 
 154   0.0000       0.227077         6.1791 
 155   0.0000       0.234424         6.3790 
 156   0.0000       0.236280         6.4295 
 157   0.0000       0.239713         6.5229 
 158   0.0000       0.244052         6.6410 
 159   0.0000       0.249674         6.7940 
 160   0.0000       0.250576         6.8185 
 161   0.0000       0.253575         6.9001 
 162   0.0000       0.256057         6.9677 
 163   0.0000       0.259320         7.0564 
 164   0.0000       0.263434         7.1684 
 165   0.0000       0.264513         7.1978 
 166   0.0000       0.267865         7.2890 
 167   0.0000       0.269403         7.3308 
 168   0.0000       0.270546         7.3619 
 169   0.0000       0.273362         7.4386 
 170   0.0000       0.275662         7.5011 
 171   0.0000       0.276548         7.5253 
 172   0.0000       0.278639         7.5821 
 173   0.0000       0.282470         7.6864 
 174   0.0000       0.283685         7.7195 
 175   0.0000       0.286816         7.8047 
 176   0.0000       0.289082         7.8663 
 177   0.0000       0.293666         7.9911 
 178   0.0000       0.294803         8.0220 
 179   0.0000       0.296084         8.0569 
 180   0.0000       0.299336         8.1454 
 181   0.0000       0.300338         8.1726 
 182   0.0000       0.301479         8.2036 
 183   0.0000       0.304776         8.2934 
 184   0.0000       0.307862         8.3773 
 185   0.0000       0.311092         8.4652 
 186   0.0000       0.312801         8.5117 
 187   0.0000       0.316389         8.6094 
 188   0.0000       0.320337         8.7168 
 189   0.0000       0.321274         8.7423 
 190   0.0000       0.324120         8.8197 
 191   0.0000       0.325969         8.8701 
 192   0.0000       0.326432         8.8827 
 193   0.0000       0.331946         9.0327 
 194   0.0000       0.335865         9.1394 
 195   0.0000       0.336748         9.1634 
 196   0.0000       0.340703         9.2710 
 197   0.0000       0.341348         9.2886 
 198   0.0000       0.343457         9.3459 
 199   0.0000       0.345942         9.4136 
 200   0.0000       0.351030         9.5520 
 201   0.0000       0.355628         9.6771 
 202   0.0000       0.357275         9.7219 
 203   0.0000       0.359036         9.7699 
 204   0.0000       0.361572         9.8389 
 205   0.0000       0.366304         9.9676 
 206   0.0000       0.368960        10.0399 
 207   0.0000       0.370200        10.0737 
 208   0.0000       0.373705        10.1690 
 209   0.0000       0.378579        10.3017 
 210   0.0000       0.384499        10.4627 
 211   0.0000       0.385198        10.4818 
 212   0.0000       0.386433        10.5154 
 213   0.0000       0.388072        10.5600 
 214   0.0000       0.396191        10.7809 
 215   0.0000       0.398141        10.8340 
 216   0.0000       0.399302        10.8656 
 217   0.0000       0.400350        10.8941 
 218   0.0000       0.404609        11.0100 
 219   0.0000       0.407294        11.0830 
 220   0.0000       0.410540        11.1714 
 221   0.0000       0.416192        11.3252 
 222   0.0000       0.419900        11.4261 
 223   0.0000       0.421087        11.4584 
 224   0.0000       0.423848        11.5335 
 225   0.0000       0.428696        11.6654 
 226   0.0000       0.432821        11.7776 
 227   0.0000       0.441083        12.0025 
 228   0.0000       0.442794        12.0490 
 229   0.0000       0.443971        12.0811 
 230   0.0000       0.449630        12.2351 
 231   0.0000       0.452954        12.3255 
 232   0.0000       0.456729        12.4282 
 233   0.0000       0.462149        12.5757 
 234   0.0000       0.464885        12.6502 
 235   0.0000       0.467264        12.7149 
 236   0.0000       0.472993        12.8708 
 237   0.0000       0.474958        12.9243 
 238   0.0000       0.478548        13.0219 
 239   0.0000       0.481174        13.0934 
 240   0.0000       0.484813        13.1924 
 241   0.0000       0.485901        13.2220 
 242   0.0000       0.493235        13.4216 
 243   0.0000       0.497281        13.5317 
 244   0.0000       0.506464        13.7816 
 245   0.0000       0.508370        13.8334 
 246   0.0000       0.510198        13.8832 
 247   0.0000       0.516595        14.0573 
 248   0.0000       0.518929        14.1208 
 249   0.0000       0.520995        14.1770 
 250   0.0000       0.523845        14.2546 
 251   0.0000       0.525274        14.2934 
 252   0.0000       0.529344        14.4042 
 253   0.0000       0.531890        14.4735 
 254   0.0000       0.532089        14.4789 
 255   0.0000       0.532924        14.5016 
 256   0.0000       0.535704        14.5772 
 257   0.0000       0.538754        14.6602 
 258   0.0000       0.542155        14.7528 
 259   0.0000       0.545973        14.8567 
 260   0.0000       0.548108        14.9148 
 261   0.0000       0.552238        15.0272 
 262   0.0000       0.556492        15.1429 
 263   0.0000       0.558845        15.2069 
 264   0.0000       0.559737        15.2312 
 265   0.0000       0.562249        15.2996 
 266   0.0000       0.566204        15.4072 
 267   0.0000       0.568027        15.4568 
 268   0.0000       0.568965        15.4823 
 269   0.0000       0.571883        15.5617 
 270   0.0000       0.575915        15.6715 
 271   0.0000       0.576295        15.6818 
 272   0.0000       0.580973        15.8091 
 273   0.0000       0.582493        15.8504 
 274   0.0000       0.583988        15.8911 
 275   0.0000       0.585463        15.9312 
 276   0.0000       0.587479        15.9861 
 277   0.0000       0.588452        16.0126 
 278   0.0000       0.590458        16.0672 
 279   0.0000       0.592302        16.1174 
 280   0.0000       0.596083        16.2202 
 281   0.0000       0.598265        16.2796 
 282   0.0000       0.599396        16.3104 
 283   0.0000       0.602341        16.3905 
 284   0.0000       0.604269        16.4430 
 285   0.0000       0.606805        16.5120 
 286   0.0000       0.610586        16.6149 
 287   0.0000       0.611496        16.6396 
 288   0.0000       0.613312        16.6891 
 289   0.0000       0.615304        16.7433 
 290   0.0000       0.616624        16.7792 
 291   0.0000       0.618412        16.8278 
 292   0.0000       0.620706        16.8903 
 293   0.0000       0.621573        16.9139 
 294   0.0000       0.623991        16.9797 
 295   0.0000       0.625911        17.0319 
 296   0.0000       0.626855        17.0576 
 297   0.0000       0.629550        17.1309 
 298   0.0000       0.633376        17.2350 
 299   0.0000       0.634375        17.2622 
 300   0.0000       0.638378        17.3711 
 301   0.0000       0.639730        17.4079 
 302   0.0000       0.641559        17.4577 
 303   0.0000       0.643580        17.5127 
 304   0.0000       0.646433        17.5903 
 305   0.0000       0.648155        17.6372 
 306   0.0000       0.649041        17.6613 
 307   0.0000       0.651083        17.7169 
 308   0.0000       0.653756        17.7896 
 309   0.0000       0.656889        17.8749 
 310   0.0000       0.662139        18.0177 
 311   0.0000       0.664540        18.0830 
 312   0.0000       0.668037        18.1782 
 313   0.0000       0.670403        18.2426 
 314   0.0000       0.673488        18.3265 
 315   0.0000       0.676419        18.4063 
 316   0.0000       0.677988        18.4490 
 317   0.0000       0.680414        18.5150 
 318   0.0000       0.681269        18.5383 
 319   0.0000       0.686169        18.6716 
 320   0.0000       0.689629        18.7658 
 321   0.0000       0.693282        18.8652 
 322   0.0000       0.696466        18.9518 
 323   0.0000       0.697955        18.9923 
 324   0.0000       0.700075        19.0500 
 325   0.0000       0.700598        19.0643 
 326   0.0000       0.703481        19.1427 
 327   0.0000       0.708945        19.2914 
 328   0.0000       0.710925        19.3453 
 329   0.0000       0.711175        19.3521 
 330   0.0000       0.714826        19.4514 
 331   0.0000       0.717961        19.5367 
 332   0.0000       0.718232        19.5441 
 333   0.0000       0.725238        19.7347 
 334   0.0000       0.730367        19.8743 
 335   0.0000       0.732007        19.9189 
 336   0.0000       0.732953        19.9447 
 337   0.0000       0.736811        20.0496 
 338   0.0000       0.739577        20.1249 
 339   0.0000       0.742183        20.1958 
 340   0.0000       0.745155        20.2767 
 341   0.0000       0.748813        20.3762 
 342   0.0000       0.752252        20.4698 
 343   0.0000       0.755133        20.5482 
 344   0.0000       0.758130        20.6298 
 345   0.0000       0.761012        20.7082 
 346   0.0000       0.763647        20.7799 
 347   0.0000       0.765980        20.8434 
 348   0.0000       0.768928        20.9236 
 349   0.0000       0.771513        20.9939 
 350   0.0000       0.779254        21.2046 
 351   0.0000       0.783694        21.3254 
 352   0.0000       0.789579        21.4855 
 353   0.0000       0.796699        21.6793 
 354   0.0000       0.797929        21.7127 
 355   0.0000       0.802371        21.8336 
 356   0.0000       0.807129        21.9631 
 357   0.0000       0.809096        22.0166 
 358   0.0000       0.813084        22.1252 
 359   0.0000       0.819804        22.3080 
 360   0.0000       0.826026        22.4773 
 361   0.0000       0.828351        22.5406 
 362   0.0000       0.833242        22.6737 
 363   0.0000       0.836736        22.7687 
 364   0.0000       0.841877        22.9086 
 365   0.0000       0.845714        23.0130 
 366   0.0000       0.850446        23.1418 
 367   0.0000       0.854897        23.2629 
 368   0.0000       0.858111        23.3504 
 369   0.0000       0.860032        23.4027 
 370   0.0000       0.861106        23.4319 
 371   0.0000       0.867076        23.5943 
 372   0.0000       0.870344        23.6833 
 373   0.0000       0.876913        23.8620 
 374   0.0000       0.881013        23.9736 
 375   0.0000       0.884682        24.0734 
 376   0.0000       0.886565        24.1247 
 377   0.0000       0.890854        24.2414 
 378   0.0000       0.900155        24.4945 
 379   0.0000       0.905756        24.6469 
 380   0.0000       0.908180        24.7128 
 381   0.0000       0.916593        24.9418 
 382   0.0000       0.917247        24.9596 
 383   0.0000       0.924974        25.1698 
 384   0.0000       0.927288        25.2328 
 385   0.0000       0.935709        25.4619 
 386   0.0000       0.940038        25.5797 
 387   0.0000       0.943130        25.6639 
 388   0.0000       0.952979        25.9319 
 389   0.0000       0.955820        26.0092 
 390   0.0000       0.969772        26.3888 
 391   0.0000       0.976583        26.5742 
 392   0.0000       0.983151        26.7529 
 393   0.0000       0.995720        27.0949 
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 1028   0.0000       3.855858       104.9232 
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 1045   0.0000       3.943740       107.3146 
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 1054   0.0000       4.011750       109.1653 
 1055   0.0000       4.019515       109.3766 
 1056   0.0000       4.031566       109.7045 
 1057   0.0000       4.032393       109.7270 
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 1066   0.0000       4.080507       111.0362 
 1067   0.0000       4.089759       111.2880 
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 1069   0.0000       4.109647       111.8292 
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 1073   0.0000       4.134086       112.4942 
 1074   0.0000       4.137559       112.5887 
 1075   0.0000       4.142077       112.7117 
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 1077   0.0000       4.159121       113.1754 
 1078   0.0000       4.160600       113.2157 
 1079   0.0000       4.164819       113.3305 
 1080   0.0000       4.167652       113.4076 
 1081   0.0000       4.169631       113.4614 
 1082   0.0000       4.179406       113.7274 
 1083   0.0000       4.181775       113.7919 
 1084   0.0000       4.184419       113.8638 
 1085   0.0000       4.192378       114.0804 
 1086   0.0000       4.198701       114.2525 
 1087   0.0000       4.199553       114.2757 
 1088   0.0000       4.207725       114.4980 
 1089   0.0000       4.214079       114.6709 
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 1091   0.0000       4.226755       115.0159 
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 1096   0.0000       4.248303       115.6022 
 1097   0.0000       4.252033       115.7037 
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 1099   0.0000       4.258429       115.8778 
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 1108   0.0000       4.301830       117.0588 
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 1118   0.0000       4.344687       118.2249 
 1119   0.0000       4.345424       118.2450 
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 1123   0.0000       4.366646       118.8225 
 1124   0.0000       4.368943       118.8850 
 1125   0.0000       4.372071       118.9701 
 1126   0.0000       4.377614       119.1209 
 1127   0.0000       4.385784       119.3433 
 1128   0.0000       4.387156       119.3806 
 1129   0.0000       4.397515       119.6625 
 1130   0.0000       4.400305       119.7384 
 1131   0.0000       4.402837       119.8073 
 1132   0.0000       4.410817       120.0244 
 1133   0.0000       4.415250       120.1451 
 1134   0.0000       4.440602       120.8349 
 1135   0.0000       4.444284       120.9351 
 1136   0.0000       4.449463       121.0760 
 1137   0.0000       4.456069       121.2558 
 1138   0.0000       4.461449       121.4022 
 1139   0.0000       4.471180       121.6670 
 1140   0.0000       4.482744       121.9817 
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 1146   0.0000       4.510170       122.7280 
 1147   0.0000       4.511669       122.7688 
 1148   0.0000       4.522319       123.0585 
 1149   0.0000       4.527657       123.2038 
 1150   0.0000       4.531576       123.3105 
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 1156   0.0000       4.589094       124.8756 
 1157   0.0000       4.593801       125.0037 
 1158   0.0000       4.597676       125.1091 
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 1160   0.0000       4.603574       125.2696 
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 1167   0.0000       4.658530       126.7650 
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 1185   0.0000       4.773328       129.8889 
 1186   0.0000       4.782444       130.1369 
 1187   0.0000       4.792132       130.4005 
 1188   0.0000       4.796690       130.5246 
 1189   0.0000       4.808872       130.8561 
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 1195   0.0000       4.844043       131.8131 
 1196   0.0000       4.848430       131.9325 
 1197   0.0000       4.854807       132.1060 
 1198   0.0000       4.864550       132.3711 
 1199   0.0000       4.866984       132.4374 
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 1201   0.0000       4.892021       133.1187 
 1202   0.0000       4.895437       133.2116 
 1203   0.0000       4.913564       133.7049 
 1204   0.0000       4.954628       134.8223 
 1205   0.0000       4.957246       134.8935 
 1206   0.0000       4.975635       135.3939 
 1207   0.0000       4.981224       135.5460 
 1208   0.0000       5.013428       136.4223 
 1209   0.0000       5.025549       136.7521 
 1210   0.0000       5.029936       136.8715 
 1211   0.0000       5.086614       138.4138 
 1212   0.0000       5.090057       138.5075 
 1213   0.0000       5.090595       138.5221 
 1214   0.0000       5.098245       138.7303 
 1215   0.0000       5.114404       139.1700 
 1216   0.0000       5.117804       139.2625 
 1217   0.0000       5.132677       139.6673 
 1218   0.0000       5.155705       140.2939 
 1219   0.0000       5.156980       140.3286 
 1220   0.0000       5.162503       140.4789 
 1221   0.0000       5.183414       141.0479 
 1222   0.0000       5.187828       141.1680 
 1223   0.0000       5.206232       141.6688 
 1224   0.0000       5.216500       141.9482 
 1225   0.0000       5.220739       142.0635 
 1226   0.0000       5.223115       142.1282 
 1227   0.0000       5.226797       142.2284 
 1228   0.0000       5.231633       142.3600 
 1229   0.0000       5.235439       142.4635 
 1230   0.0000       5.250011       142.8601 
 1231   0.0000       5.254502       142.9823 
 1232   0.0000       5.259696       143.1236 
 1233   0.0000       5.263348       143.2230 
 1234   0.0000       5.266820       143.3175 
 1235   0.0000       5.285927       143.8374 
 1236   0.0000       5.286864       143.8629 
 1237   0.0000       5.293838       144.0526 
 1238   0.0000       5.300195       144.2256 
 1239   0.0000       5.304146       144.3332 
 1240   0.0000       5.314168       144.6059 
 1241   0.0000       5.319758       144.7580 
 1242   0.0000       5.338312       145.2628 
 1243   0.0000       5.345758       145.4655 
 1244   0.0000       5.351026       145.6088 
 1245   0.0000       5.354595       145.7059 
 1246   0.0000       5.370113       146.1282 
 1247   0.0000       5.378613       146.3595 
 1248   0.0000       5.390813       146.6915 
 1249   0.0000       5.392444       146.7358 
 1250   0.0000       5.404680       147.0688 
 1251   0.0000       5.413862       147.3187 
 1252   0.0000       5.423963       147.5935 
 1253   0.0000       5.426762       147.6697 
 1254   0.0000       5.430265       147.7650 
 1255   0.0000       5.445125       148.1694 
 1256   0.0000       5.455749       148.4585 
 1257   0.0000       5.460629       148.5913 
 1258   0.0000       5.470859       148.8696 
 1259   0.0000       5.482348       149.1823 
 1260   0.0000      23.271114       633.2392 
 1261   0.0000      23.311036       634.3255 
 1262   0.0000      23.322769       634.6448 
 1263   0.0000      23.332770       634.9169 
 1264   0.0000      23.374499       636.0525 
 1265   0.0000      23.407659       636.9548 
 1266   0.0000      23.542744       640.6306 
 1267   0.0000      23.559338       641.0822 
 1268   0.0000      23.573979       641.4806 
 1269   0.0000      23.580570       641.6599 
 1270   0.0000      23.592956       641.9970 
 1271   0.0000      23.602887       642.2672 
 1272   0.0000      23.618250       642.6852 
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 1274   0.0000      23.636410       643.1794 
 1275   0.0000      23.654531       643.6725 
 1276   0.0000      23.659650       643.8118 
 1277   0.0000      23.678197       644.3165 
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 1279   0.0000      23.696851       644.8241 
 1280   0.0000      23.702134       644.9679 
 1281   0.0000      23.709106       645.1576 
 1282   0.0000      23.720195       645.4593 
 1283   0.0000      23.725956       645.6161 
 1284   0.0000      23.740760       646.0189 
 1285   0.0000      23.743341       646.0892 
 1286   0.0000      23.772768       646.8899 
 1287   0.0000      23.780379       647.0970 
 1288   0.0000      23.819912       648.1728 
 1289   0.0000      23.873124       649.6207 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.155478
   1 C :   -0.185140
   2 C :   -0.166513
   3 C :   -0.134424
   4 C :   -0.148503
   5 H :    0.076181
   6 H :    0.092744
   7 H :    0.052371
   8 H :    0.084479
   9 H :    0.067473
  10 H :    0.095729
  11 H :    0.079296
  12 H :    0.081496
  13 H :    0.072918
  14 H :    0.082753
  15 C :   -0.166205
  16 C :   -0.170580
  17 C :   -0.155617
  18 C :   -0.153651
  19 C :   -0.116631
  20 H :    0.078663
  21 H :    0.070894
  22 H :    0.085720
  23 H :    0.066133
  24 H :    0.077696
  25 H :    0.079789
  26 H :    0.085926
  27 H :    0.051392
  28 H :    0.101788
  29 H :    0.062987
  30 C :   -0.166214
  31 C :   -0.138634
  32 C :   -0.179529
  33 C :   -0.194557
  34 C :   -0.137237
  35 H :    0.075577
  36 H :    0.084150
  37 H :    0.071254
  38 H :    0.085671
  39 H :    0.083896
  40 H :    0.068833
  41 H :    0.077370
  42 H :    0.095691
  43 H :    0.080443
  44 H :    0.098147
  45 C :   -0.148022
  46 C :   -0.224801
  47 C :   -0.104298
  48 C :   -0.166784
  49 C :   -0.172788
  50 H :    0.086175
  51 H :    0.081480
  52 H :    0.063810
  53 H :    0.091905
  54 H :    0.088308
  55 H :    0.071599
  56 H :    0.083681
  57 H :    0.085540
  58 H :    0.081487
  59 H :    0.091070
  60 C :   -0.187452
  61 C :   -0.126273
  62 C :   -0.175074
  63 C :   -0.178005
  64 C :   -0.151035
  65 H :    0.078315
  66 H :    0.082861
  67 H :    0.093997
  68 H :    0.076438
  69 H :    0.080933
  70 H :    0.079308
  71 H :    0.079470
  72 H :    0.083466
  73 H :    0.095441
  74 H :    0.066972
  75 C :   -0.177904
  76 C :   -0.176962
  77 C :   -0.113911
  78 C :   -0.149856
  79 C :   -0.129694
  80 H :    0.092266
  81 H :    0.075987
  82 H :    0.095691
  83 H :    0.066373
  84 H :    0.074106
  85 H :    0.086688
  86 H :    0.066605
  87 H :    0.075369
  88 H :    0.072575
  89 H :    0.036399
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.223809
   1 C :   -0.226275
   2 C :   -0.249884
   3 C :   -0.258780
   4 C :   -0.243121
   5 H :    0.120109
   6 H :    0.111797
   7 H :    0.126631
   8 H :    0.106053
   9 H :    0.127365
  10 H :    0.122605
  11 H :    0.120276
  12 H :    0.126543
  13 H :    0.125780
  14 H :    0.121119
  15 C :   -0.238880
  16 C :   -0.256885
  17 C :   -0.250916
  18 C :   -0.217393
  19 C :   -0.227312
  20 H :    0.118711
  21 H :    0.127317
  22 H :    0.121353
  23 H :    0.121856
  24 H :    0.116982
  25 H :    0.114555
  26 H :    0.113260
  27 H :    0.117704
  28 H :    0.116574
  29 H :    0.128170
  30 C :   -0.251859
  31 C :   -0.264096
  32 C :   -0.230206
  33 C :   -0.240678
  34 C :   -0.242838
  35 H :    0.130165
  36 H :    0.129204
  37 H :    0.123713
  38 H :    0.126814
  39 H :    0.110065
  40 H :    0.114823
  41 H :    0.119830
  42 H :    0.124175
  43 H :    0.113914
  44 H :    0.127698
  45 C :   -0.245617
  46 C :   -0.235402
  47 C :   -0.252893
  48 C :   -0.240589
  49 C :   -0.236388
  50 H :    0.114479
  51 H :    0.125325
  52 H :    0.129032
  53 H :    0.110049
  54 H :    0.119926
  55 H :    0.120285
  56 H :    0.123811
  57 H :    0.120965
  58 H :    0.117064
  59 H :    0.121739
  60 C :   -0.244549
  61 C :   -0.231025
  62 C :   -0.238994
  63 C :   -0.246062
  64 C :   -0.254072
  65 H :    0.121546
  66 H :    0.119320
  67 H :    0.127574
  68 H :    0.123564
  69 H :    0.115702
  70 H :    0.117708
  71 H :    0.120001
  72 H :    0.124642
  73 H :    0.113108
  74 H :    0.129795
  75 C :   -0.234184
  76 C :   -0.257166
  77 C :   -0.239223
  78 C :   -0.237223
  79 C :   -0.230860
  80 H :    0.122351
  81 H :    0.125955
  82 H :    0.114502
  83 H :    0.127269
  84 H :    0.125135
  85 H :    0.120791
  86 H :    0.118611
  87 H :    0.126601
  88 H :    0.111873
  89 H :    0.113298

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.783837  s :     2.783837
      pz      :     0.987999  p :     3.019846
      px      :     1.029557
      py      :     1.002290
      dz2     :     0.086470  d :     0.383150
      dxz     :     0.060537
      dyz     :     0.099007
      dx2y2   :     0.079522
      dxy     :     0.057614
      f0      :     0.006709  f :     0.036976
      f+1     :     0.005106
      f-1     :     0.007625
      f+2     :     0.004428
      f-2     :     0.004432
      f+3     :     0.005015
      f-3     :     0.003660
  1 C s       :     2.780623  s :     2.780623
      pz      :     0.993690  p :     3.028405
      px      :     1.027155
      py      :     1.007560
      dz2     :     0.084576  d :     0.379237
      dxz     :     0.074806
      dyz     :     0.084634
      dx2y2   :     0.049156
      dxy     :     0.086065
      f0      :     0.006686  f :     0.038011
      f+1     :     0.004471
      f-1     :     0.008676
      f+2     :     0.004524
      f-2     :     0.004930
      f+3     :     0.003755
      f-3     :     0.004967
  2 C s       :     2.761186  s :     2.761186
      pz      :     1.000741  p :     3.019039
      px      :     1.018038
      py      :     1.000260
      dz2     :     0.077809  d :     0.425430
      dxz     :     0.092467
      dyz     :     0.096402
      dx2y2   :     0.083451
      dxy     :     0.075302
      f0      :     0.007108  f :     0.044228
      f+1     :     0.004856
      f-1     :     0.007151
      f+2     :     0.008341
      f-2     :     0.005672
      f+3     :     0.006228
      f-3     :     0.004872
  3 C s       :     2.737644  s :     2.737644
      pz      :     1.017362  p :     3.028159
      px      :     1.012885
      py      :     0.997912
      dz2     :     0.118241  d :     0.443397
      dxz     :     0.076748
      dyz     :     0.101974
      dx2y2   :     0.051517
      dxy     :     0.094917
      f0      :     0.010960  f :     0.049580
      f+1     :     0.006041
      f-1     :     0.008397
      f+2     :     0.009342
      f-2     :     0.007201
      f+3     :     0.003744
      f-3     :     0.003894
  4 C s       :     2.759877  s :     2.759877
      pz      :     1.009169  p :     3.018346
      px      :     1.010890
      py      :     0.998287
      dz2     :     0.087811  d :     0.420485
      dxz     :     0.077593
      dyz     :     0.100281
      dx2y2   :     0.089782
      dxy     :     0.065017
      f0      :     0.008302  f :     0.044414
      f+1     :     0.004972
      f-1     :     0.007448
      f+2     :     0.004805
      f-2     :     0.007556
      f+3     :     0.005165
      f-3     :     0.006166
  5 H s       :     0.820028  s :     0.820028
      pz      :     0.014585  p :     0.059863
      px      :     0.032337
      py      :     0.012941
  6 H s       :     0.827027  s :     0.827027
      pz      :     0.017514  p :     0.061176
      px      :     0.018285
      py      :     0.025377
  7 H s       :     0.823089  s :     0.823089
      pz      :     0.012363  p :     0.050279
      px      :     0.024220
      py      :     0.013696
  8 H s       :     0.824032  s :     0.824032
      pz      :     0.019848  p :     0.069915
      px      :     0.029471
      py      :     0.020596
  9 H s       :     0.813156  s :     0.813156
      pz      :     0.023031  p :     0.059479
      px      :     0.022801
      py      :     0.013647
 10 H s       :     0.821548  s :     0.821548
      pz      :     0.016232  p :     0.055847
      px      :     0.026462
      py      :     0.013153
 11 H s       :     0.815572  s :     0.815572
      pz      :     0.016084  p :     0.064152
      px      :     0.031129
      py      :     0.016940
 12 H s       :     0.814556  s :     0.814556
      pz      :     0.013690  p :     0.058900
      px      :     0.020826
      py      :     0.024384
 13 H s       :     0.816601  s :     0.816601
      pz      :     0.013680  p :     0.057619
      px      :     0.029849
      py      :     0.014089
 14 H s       :     0.818995  s :     0.818995
      pz      :     0.025251  p :     0.059886
      px      :     0.018799
      py      :     0.015835
 15 C s       :     2.787918  s :     2.787918
      pz      :     1.005049  p :     3.027156
      px      :     1.006624
      py      :     1.015483
      dz2     :     0.071670  d :     0.384752
      dxz     :     0.094477
      dyz     :     0.073262
      dx2y2   :     0.052909
      dxy     :     0.092434
      f0      :     0.006851  f :     0.039054
      f+1     :     0.006981
      f-1     :     0.003460
      f+2     :     0.006040
      f-2     :     0.006183
      f+3     :     0.005884
      f-3     :     0.003655
 16 C s       :     2.762823  s :     2.762823
      pz      :     0.996207  p :     3.026156
      px      :     1.020854
      py      :     1.009096
      dz2     :     0.084602  d :     0.424180
      dxz     :     0.115167
      dyz     :     0.056498
      dx2y2   :     0.086613
      dxy     :     0.081300
      f0      :     0.005426  f :     0.043726
      f+1     :     0.008436
      f-1     :     0.005172
      f+2     :     0.006437
      f-2     :     0.006162
      f+3     :     0.005357
      f-3     :     0.006736
 17 C s       :     2.758511  s :     2.758511
      pz      :     0.992625  p :     3.034188
      px      :     1.017973
      py      :     1.023590
      dz2     :     0.068906  d :     0.415240
      dxz     :     0.102474
      dyz     :     0.092783
      dx2y2   :     0.072321
      dxy     :     0.078756
      f0      :     0.007574  f :     0.042977
      f+1     :     0.007610
      f-1     :     0.004246
      f+2     :     0.007454
      f-2     :     0.004610
      f+3     :     0.005439
      f-3     :     0.006043
 18 C s       :     2.803271  s :     2.803271
      pz      :     1.002274  p :     3.019339
      px      :     0.996801
      py      :     1.020264
      dz2     :     0.081539  d :     0.360262
      dxz     :     0.076543
      dyz     :     0.067592
      dx2y2   :     0.045668
      dxy     :     0.088921
      f0      :     0.006450  f :     0.034521
      f+1     :     0.005839
      f-1     :     0.004200
      f+2     :     0.006780
      f-2     :     0.003848
      f+3     :     0.004141
      f-3     :     0.003264
 19 C s       :     2.797056  s :     2.797056
      pz      :     1.009482  p :     3.032373
      px      :     1.000343
      py      :     1.022549
      dz2     :     0.097317  d :     0.362101
      dxz     :     0.078061
      dyz     :     0.028352
      dx2y2   :     0.089266
      dxy     :     0.069105
      f0      :     0.003203  f :     0.035782
      f+1     :     0.006307
      f-1     :     0.003801
      f+2     :     0.006086
      f-2     :     0.006628
      f+3     :     0.004493
      f-3     :     0.005264
 20 H s       :     0.823076  s :     0.823076
      pz      :     0.014058  p :     0.058212
      px      :     0.017766
      py      :     0.026388
 21 H s       :     0.819644  s :     0.819644
      pz      :     0.018321  p :     0.053038
      px      :     0.016240
      py      :     0.018478
 22 H s       :     0.820177  s :     0.820177
      pz      :     0.013145  p :     0.058470
      px      :     0.014641
      py      :     0.030684
 23 H s       :     0.818462  s :     0.818462
      pz      :     0.026332  p :     0.059682
      px      :     0.017835
      py      :     0.015515
 24 H s       :     0.819393  s :     0.819393
      pz      :     0.016623  p :     0.063625
      px      :     0.017484
      py      :     0.029518
 25 H s       :     0.821917  s :     0.821917
      pz      :     0.025147  p :     0.063528
      px      :     0.014123
      py      :     0.024257
 26 H s       :     0.824614  s :     0.824614
      pz      :     0.015523  p :     0.062126
      px      :     0.015798
      py      :     0.030805
 27 H s       :     0.827611  s :     0.827611
      pz      :     0.012025  p :     0.054685
      px      :     0.022518
      py      :     0.020141
 28 H s       :     0.823843  s :     0.823843
      pz      :     0.033754  p :     0.059584
      px      :     0.011705
      py      :     0.014125
 29 H s       :     0.814086  s :     0.814086
      pz      :     0.012063  p :     0.057744
      px      :     0.013508
      py      :     0.032172
 30 C s       :     2.770352  s :     2.770352
      pz      :     1.001182  p :     3.016635
      px      :     1.001234
      py      :     1.014219
      dz2     :     0.101652  d :     0.419417
      dxz     :     0.083897
      dyz     :     0.096847
      dx2y2   :     0.076026
      dxy     :     0.060995
      f0      :     0.008534  f :     0.045456
      f+1     :     0.008307
      f-1     :     0.005202
      f+2     :     0.008685
      f-2     :     0.006329
      f+3     :     0.002618
      f-3     :     0.005781
 31 C s       :     2.767144  s :     2.767144
      pz      :     1.014452  p :     3.022472
      px      :     1.004552
      py      :     1.003469
      dz2     :     0.100246  d :     0.428409
      dxz     :     0.076703
      dyz     :     0.059507
      dx2y2   :     0.110599
      dxy     :     0.081353
      f0      :     0.004008  f :     0.046071
      f+1     :     0.006572
      f-1     :     0.008124
      f+2     :     0.009268
      f-2     :     0.005215
      f+3     :     0.006283
      f-3     :     0.006601
 32 C s       :     2.783010  s :     2.783010
      pz      :     0.996203  p :     3.033787
      px      :     1.013699
      py      :     1.023885
      dz2     :     0.084877  d :     0.375580
      dxz     :     0.094440
      dyz     :     0.059412
      dx2y2   :     0.061136
      dxy     :     0.075714
      f0      :     0.005712  f :     0.037830
      f+1     :     0.007626
      f-1     :     0.004966
      f+2     :     0.004143
      f-2     :     0.005997
      f+3     :     0.004577
      f-3     :     0.004809
 33 C s       :     2.787050  s :     2.787050
      pz      :     0.995752  p :     3.031146
      px      :     1.018654
      py      :     1.016740
      dz2     :     0.082390  d :     0.382894
      dxz     :     0.077898
      dyz     :     0.069124
      dx2y2   :     0.050797
      dxy     :     0.102685
      f0      :     0.007165  f :     0.039588
      f+1     :     0.008189
      f-1     :     0.004083
      f+2     :     0.005718
      f-2     :     0.003709
      f+3     :     0.006901
      f-3     :     0.003821
 34 C s       :     2.764437  s :     2.764437
      pz      :     0.991411  p :     3.033483
      px      :     1.009854
      py      :     1.032218
      dz2     :     0.072195  d :     0.403607
      dxz     :     0.110676
      dyz     :     0.069512
      dx2y2   :     0.090375
      dxy     :     0.060848
      f0      :     0.006886  f :     0.041312
      f+1     :     0.007151
      f-1     :     0.004652
      f+2     :     0.004928
      f-2     :     0.006064
      f+3     :     0.004169
      f-3     :     0.007462
 35 H s       :     0.814478  s :     0.814478
      pz      :     0.012238  p :     0.055357
      px      :     0.025780
      py      :     0.017339
 36 H s       :     0.815344  s :     0.815344
      pz      :     0.017817  p :     0.055452
      px      :     0.011680
      py      :     0.025955
 37 H s       :     0.815020  s :     0.815020
      pz      :     0.028367  p :     0.061268
      px      :     0.014012
      py      :     0.018889
 38 H s       :     0.821584  s :     0.821584
      pz      :     0.010138  p :     0.051602
      px      :     0.011988
      py      :     0.029476
 39 H s       :     0.825947  s :     0.825947
      pz      :     0.021516  p :     0.063988
      px      :     0.020688
      py      :     0.021785
 40 H s       :     0.824513  s :     0.824513
      pz      :     0.012936  p :     0.060665
      px      :     0.015141
      py      :     0.032588
 41 H s       :     0.821502  s :     0.821502
      pz      :     0.013177  p :     0.058668
      px      :     0.020045
      py      :     0.025446
 42 H s       :     0.823166  s :     0.823166
      pz      :     0.017830  p :     0.052659
      px      :     0.012448
      py      :     0.022380
 43 H s       :     0.817241  s :     0.817241
      pz      :     0.017850  p :     0.068845
      px      :     0.015931
      py      :     0.035064
 44 H s       :     0.818179  s :     0.818179
      pz      :     0.023044  p :     0.054122
      px      :     0.013656
      py      :     0.017422
 45 C s       :     2.773151  s :     2.773151
      pz      :     1.015745  p :     3.032724
      px      :     1.011135
      py      :     1.005845
      dz2     :     0.091750  d :     0.399141
      dxz     :     0.081811
      dyz     :     0.051113
      dx2y2   :     0.074033
      dxy     :     0.100433
      f0      :     0.004162  f :     0.040600
      f+1     :     0.007320
      f-1     :     0.004754
      f+2     :     0.006710
      f-2     :     0.005678
      f+3     :     0.006323
      f-3     :     0.005653
 46 C s       :     2.778278  s :     2.778278
      pz      :     1.007268  p :     3.020206
      px      :     1.020679
      py      :     0.992259
      dz2     :     0.072329  d :     0.396244
      dxz     :     0.084947
      dyz     :     0.097362
      dx2y2   :     0.097875
      dxy     :     0.043730
      f0      :     0.008552  f :     0.040675
      f+1     :     0.004234
      f-1     :     0.005103
      f+2     :     0.005740
      f-2     :     0.007758
      f+3     :     0.005319
      f-3     :     0.003969
 47 C s       :     2.752431  s :     2.752431
      pz      :     1.007705  p :     3.036124
      px      :     1.014097
      py      :     1.014322
      dz2     :     0.094332  d :     0.419031
      dxz     :     0.057850
      dyz     :     0.090389
      dx2y2   :     0.080666
      dxy     :     0.095794
      f0      :     0.003727  f :     0.045306
      f+1     :     0.006387
      f-1     :     0.008240
      f+2     :     0.006010
      f-2     :     0.007490
      f+3     :     0.004087
      f-3     :     0.009366
 48 C s       :     2.772005  s :     2.772005
      pz      :     0.998294  p :     3.023678
      px      :     1.011871
      py      :     1.013513
      dz2     :     0.066716  d :     0.403231
      dxz     :     0.100527
      dyz     :     0.081522
      dx2y2   :     0.066939
      dxy     :     0.087527
      f0      :     0.005869  f :     0.041674
      f+1     :     0.005299
      f-1     :     0.006842
      f+2     :     0.006150
      f-2     :     0.005523
      f+3     :     0.007474
      f-3     :     0.004518
 49 C s       :     2.785958  s :     2.785958
      pz      :     1.006368  p :     3.029477
      px      :     1.009988
      py      :     1.013121
      dz2     :     0.081007  d :     0.382319
      dxz     :     0.044814
      dyz     :     0.099929
      dx2y2   :     0.091378
      dxy     :     0.065192
      f0      :     0.004455  f :     0.038633
      f+1     :     0.005799
      f-1     :     0.006328
      f+2     :     0.004198
      f-2     :     0.005876
      f+3     :     0.005103
      f-3     :     0.006873
 50 H s       :     0.820844  s :     0.820844
      pz      :     0.031160  p :     0.064677
      px      :     0.018918
      py      :     0.014599
 51 H s       :     0.821653  s :     0.821653
      pz      :     0.010817  p :     0.053022
      px      :     0.017171
      py      :     0.025034
 52 H s       :     0.826838  s :     0.826838
      pz      :     0.014322  p :     0.044130
      px      :     0.008623
      py      :     0.021185
 53 H s       :     0.822830  s :     0.822830
      pz      :     0.017313  p :     0.067121
      px      :     0.034436
      py      :     0.015372
 54 H s       :     0.817860  s :     0.817860
      pz      :     0.030069  p :     0.062215
      px      :     0.016491
      py      :     0.015654
 55 H s       :     0.816471  s :     0.816471
      pz      :     0.014062  p :     0.063244
      px      :     0.029824
      py      :     0.019358
 56 H s       :     0.821194  s :     0.821194
      pz      :     0.021465  p :     0.054995
      px      :     0.020528
      py      :     0.013002
 57 H s       :     0.817643  s :     0.817643
      pz      :     0.015984  p :     0.061391
      px      :     0.018774
      py      :     0.026633
 58 H s       :     0.825610  s :     0.825610
      pz      :     0.011911  p :     0.057326
      px      :     0.031626
      py      :     0.013789
 59 H s       :     0.823023  s :     0.823023
      pz      :     0.026184  p :     0.055238
      px      :     0.011344
      py      :     0.017710
 60 C s       :     2.769951  s :     2.769951
      pz      :     1.010760  p :     3.029820
      px      :     1.011828
      py      :     1.007232
      dz2     :     0.076669  d :     0.402571
      dxz     :     0.081167
      dyz     :     0.077061
      dx2y2   :     0.060085
      dxy     :     0.107590
      f0      :     0.005676  f :     0.042207
      f+1     :     0.005576
      f-1     :     0.006282
      f+2     :     0.004109
      f-2     :     0.006399
      f+3     :     0.006425
      f-3     :     0.007739
 61 C s       :     2.781820  s :     2.781820
      pz      :     1.020484  p :     3.025698
      px      :     1.001633
      py      :     1.003581
      dz2     :     0.078897  d :     0.383700
      dxz     :     0.056066
      dyz     :     0.088966
      dx2y2   :     0.089042
      dxy     :     0.070728
      f0      :     0.004148  f :     0.039808
      f+1     :     0.005848
      f-1     :     0.006136
      f+2     :     0.006263
      f-2     :     0.006181
      f+3     :     0.006676
      f-3     :     0.004556
 62 C s       :     2.778388  s :     2.778388
      pz      :     1.014113  p :     3.026913
      px      :     1.014336
      py      :     0.998465
      dz2     :     0.095007  d :     0.394497
      dxz     :     0.046812
      dyz     :     0.064839
      dx2y2   :     0.084693
      dxy     :     0.103146
      f0      :     0.005293  f :     0.039196
      f+1     :     0.003808
      f-1     :     0.003461
      f+2     :     0.007875
      f-2     :     0.005409
      f+3     :     0.006271
      f-3     :     0.007080
 63 C s       :     2.775251  s :     2.775251
      pz      :     1.013378  p :     3.019183
      px      :     1.001677
      py      :     1.004128
      dz2     :     0.059144  d :     0.409576
      dxz     :     0.099145
      dyz     :     0.084086
      dx2y2   :     0.101343
      dxy     :     0.065858
      f0      :     0.006515  f :     0.042052
      f+1     :     0.005280
      f-1     :     0.004819
      f+2     :     0.006258
      f-2     :     0.005709
      f+3     :     0.006212
      f-3     :     0.007260
 64 C s       :     2.761760  s :     2.761760
      pz      :     1.015114  p :     3.029058
      px      :     1.000754
      py      :     1.013191
      dz2     :     0.106950  d :     0.419392
      dxz     :     0.040962
      dyz     :     0.084458
      dx2y2   :     0.109081
      dxy     :     0.077940
      f0      :     0.005424  f :     0.043861
      f+1     :     0.002765
      f-1     :     0.006651
      f+2     :     0.007031
      f-2     :     0.008521
      f+3     :     0.005771
      f-3     :     0.007698
 65 H s       :     0.816424  s :     0.816424
      pz      :     0.015140  p :     0.062030
      px      :     0.024307
      py      :     0.022583
 66 H s       :     0.824132  s :     0.824132
      pz      :     0.026105  p :     0.056548
      px      :     0.015852
      py      :     0.014591
 67 H s       :     0.820920  s :     0.820920
      pz      :     0.010595  p :     0.051506
      px      :     0.029780
      py      :     0.011131
 68 H s       :     0.811324  s :     0.811324
      pz      :     0.028571  p :     0.065112
      px      :     0.018209
      py      :     0.018333
 69 H s       :     0.823977  s :     0.823977
      pz      :     0.015584  p :     0.060322
      px      :     0.025401
      py      :     0.019336
 70 H s       :     0.823525  s :     0.823525
      pz      :     0.033069  p :     0.058767
      px      :     0.012686
      py      :     0.013012
 71 H s       :     0.820952  s :     0.820952
      pz      :     0.017328  p :     0.059047
      px      :     0.013408
      py      :     0.028311
 72 H s       :     0.823190  s :     0.823190
      pz      :     0.017752  p :     0.052168
      px      :     0.023495
      py      :     0.010921
 73 H s       :     0.823323  s :     0.823323
      pz      :     0.034435  p :     0.063568
      px      :     0.015440
      py      :     0.013693
 74 H s       :     0.812406  s :     0.812406
      pz      :     0.014990  p :     0.057799
      px      :     0.029016
      py      :     0.013793
 75 C s       :     2.793281  s :     2.793281
      pz      :     0.993757  p :     3.013439
      px      :     1.012064
      py      :     1.007618
      dz2     :     0.068184  d :     0.388322
      dxz     :     0.088992
      dyz     :     0.086218
      dx2y2   :     0.080660
      dxy     :     0.064268
      f0      :     0.006955  f :     0.039142
      f+1     :     0.006552
      f-1     :     0.004038
      f+2     :     0.003922
      f-2     :     0.006885
      f+3     :     0.004951
      f-3     :     0.005838
 76 C s       :     2.759481  s :     2.759481
      pz      :     1.006557  p :     3.032864
      px      :     0.998464
      py      :     1.027842
      dz2     :     0.095746  d :     0.421215
      dxz     :     0.098901
      dyz     :     0.079266
      dx2y2   :     0.045787
      dxy     :     0.101514
      f0      :     0.007715  f :     0.043607
      f+1     :     0.010635
      f-1     :     0.005108
      f+2     :     0.004639
      f-2     :     0.004448
      f+3     :     0.006867
      f-3     :     0.004194
 77 C s       :     2.757905  s :     2.757905
      pz      :     1.007435  p :     3.023650
      px      :     1.001870
      py      :     1.014345
      dz2     :     0.099013  d :     0.413575
      dxz     :     0.114664
      dyz     :     0.060329
      dx2y2   :     0.087608
      dxy     :     0.051961
      f0      :     0.007427  f :     0.044093
      f+1     :     0.008863
      f-1     :     0.007219
      f+2     :     0.003937
      f-2     :     0.007150
      f+3     :     0.003043
      f-3     :     0.006455
 78 C s       :     2.766749  s :     2.766749
      pz      :     1.011616  p :     3.032348
      px      :     1.009518
      py      :     1.011215
      dz2     :     0.056681  d :     0.395975
      dxz     :     0.090797
      dyz     :     0.088338
      dx2y2   :     0.072711
      dxy     :     0.087446
      f0      :     0.005775  f :     0.042151
      f+1     :     0.008746
      f-1     :     0.003467
      f+2     :     0.007990
      f-2     :     0.005026
      f+3     :     0.006907
      f-3     :     0.004238
 79 C s       :     2.767025  s :     2.767025
      pz      :     0.998493  p :     3.032974
      px      :     1.003372
      py      :     1.031110
      dz2     :     0.102309  d :     0.390969
      dxz     :     0.087614
      dyz     :     0.064488
      dx2y2   :     0.061056
      dxy     :     0.075502
      f0      :     0.007213  f :     0.039893
      f+1     :     0.007376
      f-1     :     0.005669
      f+2     :     0.007125
      f-2     :     0.005092
      f+3     :     0.002942
      f-3     :     0.004477
 80 H s       :     0.824954  s :     0.824954
      pz      :     0.013279  p :     0.052695
      px      :     0.009932
      py      :     0.029484
 81 H s       :     0.822962  s :     0.822962
      pz      :     0.020309  p :     0.051083
      px      :     0.012624
      py      :     0.018150
 82 H s       :     0.821358  s :     0.821358
      pz      :     0.022599  p :     0.064140
      px      :     0.018794
      py      :     0.022747
 83 H s       :     0.812658  s :     0.812658
      pz      :     0.014147  p :     0.060073
      px      :     0.021131
      py      :     0.024796
 84 H s       :     0.814753  s :     0.814753
      pz      :     0.013360  p :     0.060112
      px      :     0.013249
      py      :     0.033503
 85 H s       :     0.818273  s :     0.818273
      pz      :     0.018675  p :     0.060937
      px      :     0.024858
      py      :     0.017403
 86 H s       :     0.819338  s :     0.819338
      pz      :     0.016121  p :     0.062051
      px      :     0.020600
      py      :     0.025329
 87 H s       :     0.812417  s :     0.812417
      pz      :     0.022173  p :     0.060982
      px      :     0.012682
      py      :     0.026127
 88 H s       :     0.822824  s :     0.822824
      pz      :     0.015587  p :     0.065303
      px      :     0.028845
      py      :     0.020870
 89 H s       :     0.819486  s :     0.819486
      pz      :     0.015682  p :     0.067216
      px      :     0.017416
      py      :     0.034119


                      *****************************
                      * 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      6.1555     6.0000    -0.1555     3.8793     3.8793     0.0000
  1 C      6.1851     6.0000    -0.1851     3.8946     3.8946    -0.0000
  2 C      6.1665     6.0000    -0.1665     3.8989     3.8989    -0.0000
  3 C      6.1344     6.0000    -0.1344     3.9366     3.9366    -0.0000
  4 C      6.1485     6.0000    -0.1485     3.9217     3.9217    -0.0000
  5 H      0.9238     1.0000     0.0762     0.9771     0.9771    -0.0000
  6 H      0.9073     1.0000     0.0927     0.9777     0.9777    -0.0000
  7 H      0.9476     1.0000     0.0524     0.9798     0.9798    -0.0000
  8 H      0.9155     1.0000     0.0845     0.9825     0.9825    -0.0000
  9 H      0.9325     1.0000     0.0675     0.9720     0.9720    -0.0000
 10 H      0.9043     1.0000     0.0957     0.9699     0.9699    -0.0000
 11 H      0.9207     1.0000     0.0793     0.9755     0.9755    -0.0000
 12 H      0.9185     1.0000     0.0815     0.9764     0.9764    -0.0000
 13 H      0.9271     1.0000     0.0729     0.9761     0.9761    -0.0000
 14 H      0.9172     1.0000     0.0828     0.9757     0.9757    -0.0000
 15 C      6.1662     6.0000    -0.1662     3.9165     3.9165     0.0000
 16 C      6.1706     6.0000    -0.1706     3.8892     3.8892    -0.0000
 17 C      6.1556     6.0000    -0.1556     3.9034     3.9034    -0.0000
 18 C      6.1537     6.0000    -0.1537     3.9056     3.9056     0.0000
 19 C      6.1166     6.0000    -0.1166     3.9056     3.9056     0.0000
 20 H      0.9213     1.0000     0.0787     0.9757     0.9757     0.0000
 21 H      0.9291     1.0000     0.0709     0.9817     0.9817    -0.0000
 22 H      0.9143     1.0000     0.0857     0.9694     0.9694     0.0000
 23 H      0.9339     1.0000     0.0661     0.9769     0.9769    -0.0000
 24 H      0.9223     1.0000     0.0777     0.9827     0.9827    -0.0000
 25 H      0.9202     1.0000     0.0798     0.9731     0.9731    -0.0000
 26 H      0.9141     1.0000     0.0859     0.9787     0.9787     0.0000
 27 H      0.9486     1.0000     0.0514     0.9848     0.9848     0.0000
 28 H      0.8982     1.0000     0.1018     0.9757     0.9757     0.0000
 29 H      0.9370     1.0000     0.0630     0.9956     0.9956    -0.0000
 30 C      6.1662     6.0000    -0.1662     3.9204     3.9204     0.0000
 31 C      6.1386     6.0000    -0.1386     3.8774     3.8774     0.0000
 32 C      6.1795     6.0000    -0.1795     3.8707     3.8707     0.0000
 33 C      6.1946     6.0000    -0.1946     3.8826     3.8826     0.0000
 34 C      6.1372     6.0000    -0.1372     3.9008     3.9008     0.0000
 35 H      0.9244     1.0000     0.0756     0.9809     0.9809    -0.0000
 36 H      0.9159     1.0000     0.0841     0.9744     0.9744    -0.0000
 37 H      0.9287     1.0000     0.0713     0.9810     0.9810    -0.0000
 38 H      0.9143     1.0000     0.0857     0.9702     0.9702     0.0000
 39 H      0.9161     1.0000     0.0839     0.9736     0.9736     0.0000
 40 H      0.9312     1.0000     0.0688     0.9873     0.9873    -0.0000
 41 H      0.9226     1.0000     0.0774     0.9799     0.9799    -0.0000
 42 H      0.9043     1.0000     0.0957     0.9669     0.9669     0.0000
 43 H      0.9196     1.0000     0.0804     0.9801     0.9801     0.0000
 44 H      0.9019     1.0000     0.0981     0.9718     0.9718    -0.0000
 45 C      6.1480     6.0000    -0.1480     3.8427     3.8427    -0.0000
 46 C      6.2248     6.0000    -0.2248     3.8775     3.8775    -0.0000
 47 C      6.1043     6.0000    -0.1043     3.8935     3.8935     0.0000
 48 C      6.1668     6.0000    -0.1668     3.9027     3.9027     0.0000
 49 C      6.1728     6.0000    -0.1728     3.8888     3.8888     0.0000
 50 H      0.9138     1.0000     0.0862     0.9766     0.9766    -0.0000
 51 H      0.9185     1.0000     0.0815     0.9772     0.9772    -0.0000
 52 H      0.9362     1.0000     0.0638     0.9726     0.9726    -0.0000
 53 H      0.9081     1.0000     0.0919     0.9779     0.9779     0.0000
 54 H      0.9117     1.0000     0.0883     0.9736     0.9736    -0.0000
 55 H      0.9284     1.0000     0.0716     0.9811     0.9811     0.0000
 56 H      0.9163     1.0000     0.0837     0.9786     0.9786     0.0000
 57 H      0.9145     1.0000     0.0855     0.9722     0.9722     0.0000
 58 H      0.9185     1.0000     0.0815     0.9740     0.9740    -0.0000
 59 H      0.9089     1.0000     0.0911     0.9742     0.9742     0.0000
 60 C      6.1875     6.0000    -0.1875     3.9089     3.9089    -0.0000
 61 C      6.1263     6.0000    -0.1263     3.8945     3.8945    -0.0000
 62 C      6.1751     6.0000    -0.1751     3.8933     3.8933    -0.0000
 63 C      6.1780     6.0000    -0.1780     3.8973     3.8973     0.0000
 64 C      6.1510     6.0000    -0.1510     3.8486     3.8486     0.0000
 65 H      0.9217     1.0000     0.0783     0.9744     0.9744     0.0000
 66 H      0.9171     1.0000     0.0829     0.9816     0.9816    -0.0000
 67 H      0.9060     1.0000     0.0940     0.9750     0.9750    -0.0000
 68 H      0.9236     1.0000     0.0764     0.9818     0.9818    -0.0000
 69 H      0.9191     1.0000     0.0809     0.9751     0.9751    -0.0000
 70 H      0.9207     1.0000     0.0793     0.9763     0.9763    -0.0000
 71 H      0.9205     1.0000     0.0795     0.9786     0.9786    -0.0000
 72 H      0.9165     1.0000     0.0835     0.9698     0.9698    -0.0000
 73 H      0.9046     1.0000     0.0954     0.9725     0.9725     0.0000
 74 H      0.9330     1.0000     0.0670     0.9712     0.9712     0.0000
 75 C      6.1779     6.0000    -0.1779     3.8868     3.8868    -0.0000
 76 C      6.1770     6.0000    -0.1770     3.8999     3.8999    -0.0000
 77 C      6.1139     6.0000    -0.1139     3.9169     3.9169    -0.0000
 78 C      6.1499     6.0000    -0.1499     3.9089     3.9089     0.0000
 79 C      6.1297     6.0000    -0.1297     3.8479     3.8479    -0.0000
 80 H      0.9077     1.0000     0.0923     0.9707     0.9707    -0.0000
 81 H      0.9240     1.0000     0.0760     0.9739     0.9739     0.0000
 82 H      0.9043     1.0000     0.0957     0.9745     0.9745    -0.0000
 83 H      0.9336     1.0000     0.0664     0.9737     0.9737     0.0000
 84 H      0.9259     1.0000     0.0741     0.9777     0.9777    -0.0000
 85 H      0.9133     1.0000     0.0867     0.9760     0.9760    -0.0000
 86 H      0.9334     1.0000     0.0666     0.9918     0.9918     0.0000
 87 H      0.9246     1.0000     0.0754     0.9793     0.9793    -0.0000
 88 H      0.9274     1.0000     0.0726     0.9795     0.9795    -0.0000
 89 H      0.9636     1.0000     0.0364     1.0057     1.0057    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9622 B(  0-C ,  4-C ) :   0.9735 B(  0-C ,  5-H ) :   0.9960 
B(  0-C ,  6-H ) :   0.9897 B(  1-C ,  2-C ) :   0.9721 B(  1-C ,  7-H ) :   0.9862 
B(  1-C ,  8-H ) :   0.9896 B(  2-C ,  3-C ) :   0.9744 B(  2-C ,  9-H ) :   1.0029 
B(  2-C , 10-H ) :   0.9892 B(  3-C ,  4-C ) :   0.9945 B(  3-C , 11-H ) :   0.9988 
B(  3-C , 12-H ) :   0.9892 B(  4-C , 13-H ) :   0.9919 B(  4-C , 14-H ) :   0.9906 
B( 15-C , 16-C ) :   0.9732 B( 15-C , 19-C ) :   0.9813 B( 15-C , 20-H ) :   0.9856 
B( 15-C , 21-H ) :   0.9904 B( 16-C , 17-C ) :   0.9684 B( 16-C , 22-H ) :   0.9919 
B( 16-C , 23-H ) :   0.9942 B( 17-C , 18-C ) :   0.9788 B( 17-C , 24-H ) :   0.9925 
B( 17-C , 25-H ) :   0.9942 B( 18-C , 19-C ) :   0.9722 B( 18-C , 26-H ) :   0.9870 
B( 18-C , 27-H ) :   0.9965 B( 19-C , 28-H ) :   0.9809 B( 19-C , 29-H ) :   1.0007 
B( 30-C , 31-C ) :   0.9720 B( 30-C , 34-C ) :   0.9908 B( 30-C , 35-H ) :   0.9869 
B( 30-C , 36-H ) :   0.9919 B( 31-C , 32-C ) :   0.9642 B( 31-C , 37-H ) :   0.9992 
B( 31-C , 38-H ) :   0.9899 B( 32-C , 33-C ) :   0.9629 B( 32-C , 39-H ) :   0.9893 
B( 32-C , 40-H ) :   0.9944 B( 33-C , 34-C ) :   0.9598 B( 33-C , 41-H ) :   0.9915 
B( 33-C , 42-H ) :   0.9865 B( 34-C , 43-H ) :   0.9969 B( 34-C , 44-H ) :   0.9866 
B( 45-C , 46-C ) :   0.9476 B( 45-C , 49-C ) :   0.9563 B( 45-C , 50-H ) :   0.9977 
B( 45-C , 51-H ) :   0.9927 B( 46-C , 47-C ) :   0.9608 B( 46-C , 52-H ) :   0.9970 
B( 46-C , 53-H ) :   0.9931 B( 47-C , 48-C ) :   0.9822 B( 47-C , 54-H ) :   0.9888 
B( 47-C , 55-H ) :   0.9968 B( 48-C , 49-C ) :   0.9711 B( 48-C , 56-H ) :   0.9917 
B( 48-C , 57-H ) :   0.9921 B( 49-C , 58-H ) :   0.9966 B( 49-C , 59-H ) :   0.9909 
B( 60-C , 61-C ) :   0.9812 B( 60-C , 64-C ) :   0.9529 B( 60-C , 65-H ) :   1.0018 
B( 60-C , 66-H ) :   0.9849 B( 61-C , 62-C ) :   0.9681 B( 61-C , 67-H ) :   0.9782 
B( 61-C , 68-H ) :   0.9989 B( 62-C , 63-C ) :   0.9724 B( 62-C , 69-H ) :   0.9890 
B( 62-C , 70-H ) :   0.9954 B( 63-C , 64-C ) :   0.9597 B( 63-C , 71-H ) :   0.9904 
B( 63-C , 72-H ) :   0.9959 B( 64-C , 73-H ) :   0.9849 B( 64-C , 74-H ) :   1.0073 
B( 75-C , 76-C ) :   0.9722 B( 75-C , 79-C ) :   0.9505 B( 75-C , 80-H ) :   0.9880 
B( 75-C , 81-H ) :   0.9942 B( 76-C , 77-C ) :   0.9705 B( 76-C , 82-H ) :   0.9928 
B( 76-C , 83-H ) :   1.0017 B( 77-C , 78-C ) :   0.9772 B( 77-C , 84-H ) :   0.9938 
B( 77-C , 85-H ) :   0.9925 B( 78-C , 79-C ) :   0.9458 B( 78-C , 86-H ) :   0.9995 
B( 78-C , 87-H ) :   1.0019 B( 79-C , 88-H ) :   0.9946 B( 79-C , 89-H ) :   1.0039 


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

Total SCF time: 0 days 0 hours 3 min 54 sec 

Total time                  ....     234.555 sec
Sum of individual times     ....     230.559 sec  ( 98.3%)

Fock matrix formation       ....     216.644 sec  ( 92.4%)
  Split-RI-J                ....      20.751 sec  (  9.6% of F)
  Chain of spheres X        ....     194.999 sec  ( 90.0% of F)
Diagonalization             ....       2.168 sec  (  0.9%)
Density matrix formation    ....       0.297 sec  (  0.1%)
Population analysis         ....       0.765 sec  (  0.3%)
Initial guess               ....       2.038 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.712 sec  (  0.7%)
SOSCF solution              ....       1.926 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 291.4 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 (    0.133 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.934 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 (    1.756 sec)
  Aux angular momentum 1               ... done (    2.758 sec)
  Aux angular momentum 2               ... done (    2.893 sec)
  Aux angular momentum 3               ... done (    1.911 sec)
  Aux angular momentum 4               ... done (    0.790 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    11.096 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.796 sec

IA-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.282 sec

  Phase 2 completed in     7.685 sec
RI-Integral transformation completed in    18.790 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 =  1241.939 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.064446275 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                  ...    24098
Total number of batches                      ...      417
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4106.8 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6325e-01 (   9.0 sec)
     CP-SCF ITERATION   1:   3.4662e-02 (   9.1 sec)
     CP-SCF ITERATION   2:   7.6160e-03 (   9.2 sec)
     CP-SCF ITERATION   3:   1.4554e-03 (   9.3 sec)
     CP-SCF ITERATION   4:   4.0387e-04 (   9.3 sec)
     CP-SCF ITERATION   5:   9.8371e-05 (   9.3 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                  ...   403674
Total number of batches                      ...     6351
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4485
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 :   -0.163277
   1 C :   -0.191276
   2 C :   -0.175488
   3 C :   -0.142328
   4 C :   -0.156421
   5 H :    0.080017
   6 H :    0.096520
   7 H :    0.056091
   8 H :    0.088565
   9 H :    0.071441
  10 H :    0.099608
  11 H :    0.083277
  12 H :    0.085470
  13 H :    0.076687
  14 H :    0.086716
  15 C :   -0.174085
  16 C :   -0.178561
  17 C :   -0.162986
  18 C :   -0.161831
  19 C :   -0.124024
  20 H :    0.082491
  21 H :    0.074926
  22 H :    0.089696
  23 H :    0.070313
  24 H :    0.081609
  25 H :    0.083555
  26 H :    0.089756
  27 H :    0.055475
  28 H :    0.105680
  29 H :    0.066487
  30 C :   -0.174117
  31 C :   -0.146838
  32 C :   -0.188079
  33 C :   -0.202513
  34 C :   -0.145390
  35 H :    0.079507
  36 H :    0.088064
  37 H :    0.075401
  38 H :    0.089581
  39 H :    0.088051
  40 H :    0.072665
  41 H :    0.081586
  42 H :    0.099634
  43 H :    0.084711
  44 H :    0.101987
  45 C :   -0.155700
  46 C :   -0.232684
  47 C :   -0.112769
  48 C :   -0.174761
  49 C :   -0.181496
  50 H :    0.090342
  51 H :    0.085248
  52 H :    0.067790
  53 H :    0.096436
  54 H :    0.092255
  55 H :    0.075724
  56 H :    0.087653
  57 H :    0.089644
  58 H :    0.085381
  59 H :    0.095164
  60 C :   -0.194975
  61 C :   -0.133598
  62 C :   -0.182862
  63 C :   -0.185567
  64 C :   -0.158322
  65 H :    0.082334
  66 H :    0.086196
  67 H :    0.097637
  68 H :    0.080370
  69 H :    0.084631
  70 H :    0.083111
  71 H :    0.083231
  72 H :    0.087234
  73 H :    0.099094
  74 H :    0.070770
  75 C :   -0.186200
  76 C :   -0.184035
  77 C :   -0.122274
  78 C :   -0.156800
  79 C :   -0.136329
  80 H :    0.096054
  81 H :    0.079791
  82 H :    0.099481
  83 H :    0.070108
  84 H :    0.077894
  85 H :    0.090659
  86 H :    0.070161
  87 H :    0.079084
  88 H :    0.076428
  89 H :    0.040113
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.227668
   1 C :   -0.229981
   2 C :   -0.253253
   3 C :   -0.261134
   4 C :   -0.246293
   5 H :    0.121809
   6 H :    0.113670
   7 H :    0.128361
   8 H :    0.107975
   9 H :    0.128779
  10 H :    0.124345
  11 H :    0.121739
  12 H :    0.128093
  13 H :    0.127335
  14 H :    0.122807
  15 C :   -0.242563
  16 C :   -0.259853
  17 C :   -0.253682
  18 C :   -0.221716
  19 C :   -0.230884
  20 H :    0.120454
  21 H :    0.129041
  22 H :    0.123028
  23 H :    0.123469
  24 H :    0.118679
  25 H :    0.116188
  26 H :    0.115135
  27 H :    0.119523
  28 H :    0.118556
  29 H :    0.129863
  30 C :   -0.255206
  31 C :   -0.267050
  32 C :   -0.234172
  33 C :   -0.244573
  34 C :   -0.245895
  35 H :    0.131831
  36 H :    0.130827
  37 H :    0.125303
  38 H :    0.128477
  39 H :    0.111859
  40 H :    0.116511
  41 H :    0.121596
  42 H :    0.125961
  43 H :    0.115595
  44 H :    0.129438
  45 C :   -0.248926
  46 C :   -0.239344
  47 C :   -0.255543
  48 C :   -0.244092
  49 C :   -0.240335
  50 H :    0.116224
  51 H :    0.127048
  52 H :    0.130703
  53 H :    0.111879
  54 H :    0.121566
  55 H :    0.121848
  56 H :    0.125560
  57 H :    0.122633
  58 H :    0.118808
  59 H :    0.123558
  60 C :   -0.247818
  61 C :   -0.234555
  62 C :   -0.242532
  63 C :   -0.249523
  64 C :   -0.257107
  65 H :    0.123157
  66 H :    0.120992
  67 H :    0.129384
  68 H :    0.125212
  69 H :    0.117432
  70 H :    0.119449
  71 H :    0.121727
  72 H :    0.126329
  73 H :    0.114854
  74 H :    0.131180
  75 C :   -0.238327
  76 C :   -0.260040
  77 C :   -0.242141
  78 C :   -0.240510
  79 C :   -0.234060
  80 H :    0.124211
  81 H :    0.127673
  82 H :    0.116261
  83 H :    0.128658
  84 H :    0.126701
  85 H :    0.122499
  86 H :    0.120239
  87 H :    0.128142
  88 H :    0.113564
  89 H :    0.115040

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.782084  s :     2.782084
      pz      :     0.978701  p :     2.994072
      px      :     1.021996
      py      :     0.993375
      dz2     :     0.092023  d :     0.408806
      dxz     :     0.065636
      dyz     :     0.103223
      dx2y2   :     0.084872
      dxy     :     0.063052
      f0      :     0.007818  f :     0.042706
      f+1     :     0.005836
      f-1     :     0.008387
      f+2     :     0.005165
      f-2     :     0.005132
      f+3     :     0.005955
      f-3     :     0.004412
  1 C s       :     2.778946  s :     2.778946
      pz      :     0.984087  p :     3.001918
      px      :     1.019712
      py      :     0.998119
      dz2     :     0.090270  d :     0.405361
      dxz     :     0.079751
      dyz     :     0.089238
      dx2y2   :     0.055240
      dxy     :     0.090862
      f0      :     0.007809  f :     0.043756
      f+1     :     0.005191
      f-1     :     0.009434
      f+2     :     0.005254
      f-2     :     0.005660
      f+3     :     0.004485
      f-3     :     0.005923
  2 C s       :     2.759393  s :     2.759393
      pz      :     0.992103  p :     2.992810
      px      :     1.010530
      py      :     0.990177
      dz2     :     0.082762  d :     0.450880
      dxz     :     0.097886
      dyz     :     0.101253
      dx2y2   :     0.088810
      dxy     :     0.080169
      f0      :     0.007840  f :     0.050170
      f+1     :     0.005656
      f-1     :     0.008072
      f+2     :     0.009286
      f-2     :     0.006555
      f+3     :     0.006965
      f-3     :     0.005797
  3 C s       :     2.735845  s :     2.735845
      pz      :     1.007175  p :     3.001615
      px      :     1.005175
      py      :     0.989265
      dz2     :     0.122227  d :     0.468033
      dxz     :     0.081544
      dyz     :     0.107427
      dx2y2   :     0.057003
      dxy     :     0.099832
      f0      :     0.011713  f :     0.055640
      f+1     :     0.006823
      f-1     :     0.009566
      f+2     :     0.010159
      f-2     :     0.008157
      f+3     :     0.004548
      f-3     :     0.004675
  4 C s       :     2.758097  s :     2.758097
      pz      :     1.000404  p :     2.992472
      px      :     1.003467
      py      :     0.988601
      dz2     :     0.092634  d :     0.445412
      dxz     :     0.082574
      dyz     :     0.105386
      dx2y2   :     0.094656
      dxy     :     0.070162
      f0      :     0.009044  f :     0.050312
      f+1     :     0.005723
      f-1     :     0.008527
      f+2     :     0.005739
      f-2     :     0.008352
      f+3     :     0.006000
      f-3     :     0.006926
  5 H s       :     0.812595  s :     0.812595
      pz      :     0.016112  p :     0.065596
      px      :     0.035153
      py      :     0.014331
  6 H s       :     0.819628  s :     0.819628
      pz      :     0.019228  p :     0.066702
      px      :     0.019875
      py      :     0.027600
  7 H s       :     0.815557  s :     0.815557
      pz      :     0.014027  p :     0.056082
      px      :     0.026574
      py      :     0.015481
  8 H s       :     0.816494  s :     0.816494
      pz      :     0.021546  p :     0.075531
      px      :     0.031612
      py      :     0.022374
  9 H s       :     0.805765  s :     0.805765
      pz      :     0.025454  p :     0.065456
      px      :     0.024871
      py      :     0.015131
 10 H s       :     0.814258  s :     0.814258
      pz      :     0.017904  p :     0.061397
      px      :     0.028779
      py      :     0.014714
 11 H s       :     0.808431  s :     0.808431
      pz      :     0.017595  p :     0.069830
      px      :     0.033665
      py      :     0.018570
 12 H s       :     0.807384  s :     0.807384
      pz      :     0.015124  p :     0.064522
      px      :     0.022657
      py      :     0.026742
 13 H s       :     0.809375  s :     0.809375
      pz      :     0.015245  p :     0.063290
      px      :     0.032518
      py      :     0.015527
 14 H s       :     0.811726  s :     0.811726
      pz      :     0.027592  p :     0.065467
      px      :     0.020445
      py      :     0.017430
 15 C s       :     2.786212  s :     2.786212
      pz      :     0.995970  p :     3.001018
      px      :     0.997604
      py      :     1.007444
      dz2     :     0.076581  d :     0.410538
      dxz     :     0.099368
      dyz     :     0.078775
      dx2y2   :     0.058589
      dxy     :     0.097224
      f0      :     0.007595  f :     0.044796
      f+1     :     0.007700
      f-1     :     0.004361
      f+2     :     0.006915
      f-2     :     0.007123
      f+3     :     0.006705
      f-3     :     0.004396
 16 C s       :     2.761016  s :     2.761016
      pz      :     0.987450  p :     2.999870
      px      :     1.011187
      py      :     1.001232
      dz2     :     0.089682  d :     0.449300
      dxz     :     0.119258
      dyz     :     0.062360
      dx2y2   :     0.092003
      dxy     :     0.085996
      f0      :     0.006198  f :     0.049666
      f+1     :     0.009305
      f-1     :     0.006121
      f+2     :     0.007312
      f-2     :     0.006906
      f+3     :     0.006330
      f-3     :     0.007494
 17 C s       :     2.756726  s :     2.756726
      pz      :     0.983761  p :     3.007650
      px      :     1.007825
      py      :     1.016064
      dz2     :     0.074419  d :     0.440424
      dxz     :     0.107011
      dyz     :     0.097696
      dx2y2   :     0.077837
      dxy     :     0.083462
      f0      :     0.008342  f :     0.048883
      f+1     :     0.008561
      f-1     :     0.005082
      f+2     :     0.008353
      f-2     :     0.005403
      f+3     :     0.006371
      f-3     :     0.006771
 18 C s       :     2.801568  s :     2.801568
      pz      :     0.992773  p :     2.993751
      px      :     0.988311
      py      :     1.012668
      dz2     :     0.086309  d :     0.386291
      dxz     :     0.081993
      dyz     :     0.072644
      dx2y2   :     0.051229
      dxy     :     0.094116
      f0      :     0.007200  f :     0.040106
      f+1     :     0.006750
      f-1     :     0.004935
      f+2     :     0.007451
      f-2     :     0.004802
      f+3     :     0.004903
      f-3     :     0.004065
 19 C s       :     2.795377  s :     2.795377
      pz      :     1.001262  p :     3.005966
      px      :     0.990287
      py      :     1.014417
      dz2     :     0.101977  d :     0.388133
      dxz     :     0.083435
      dyz     :     0.034385
      dx2y2   :     0.094172
      dxy     :     0.074163
      f0      :     0.004141  f :     0.041408
      f+1     :     0.007060
      f-1     :     0.004551
      f+2     :     0.006906
      f-2     :     0.007366
      f+3     :     0.005310
      f-3     :     0.006074
 20 H s       :     0.815750  s :     0.815750
      pz      :     0.015518  p :     0.063796
      px      :     0.019597
      py      :     0.028681
 21 H s       :     0.812233  s :     0.812233
      pz      :     0.020268  p :     0.058726
      px      :     0.018133
      py      :     0.020324
 22 H s       :     0.812843  s :     0.812843
      pz      :     0.014536  p :     0.064129
      px      :     0.016220
      py      :     0.033373
 23 H s       :     0.811031  s :     0.811031
      pz      :     0.028784  p :     0.065501
      px      :     0.019679
      py      :     0.017038
 24 H s       :     0.812075  s :     0.812075
      pz      :     0.018204  p :     0.069247
      px      :     0.019140
      py      :     0.031903
 25 H s       :     0.814619  s :     0.814619
      pz      :     0.027404  p :     0.069192
      px      :     0.015546
      py      :     0.026242
 26 H s       :     0.817168  s :     0.817168
      pz      :     0.017041  p :     0.067697
      px      :     0.017373
      py      :     0.033284
 27 H s       :     0.820119  s :     0.820119
      pz      :     0.013433  p :     0.060358
      px      :     0.024801
      py      :     0.022124
 28 H s       :     0.816449  s :     0.816449
      pz      :     0.036433  p :     0.064995
      px      :     0.013047
      py      :     0.015515
 29 H s       :     0.806719  s :     0.806719
      pz      :     0.013454  p :     0.063417
      px      :     0.015004
      py      :     0.034959
 30 C s       :     2.768620  s :     2.768620
      pz      :     0.991613  p :     2.990824
      px      :     0.992835
      py      :     1.006377
      dz2     :     0.105836  d :     0.444428
      dxz     :     0.089445
      dyz     :     0.101660
      dx2y2   :     0.080898
      dxy     :     0.066589
      f0      :     0.009308  f :     0.051334
      f+1     :     0.009265
      f-1     :     0.006016
      f+2     :     0.009556
      f-2     :     0.007288
      f+3     :     0.003345
      f-3     :     0.006555
 31 C s       :     2.765370  s :     2.765370
      pz      :     1.005947  p :     2.996393
      px      :     0.994581
      py      :     0.995865
      dz2     :     0.104603  d :     0.453308
      dxz     :     0.081922
      dyz     :     0.065377
      dx2y2   :     0.115232
      dxy     :     0.086174
      f0      :     0.004800  f :     0.051979
      f+1     :     0.007355
      f-1     :     0.008986
      f+2     :     0.010088
      f-2     :     0.006095
      f+3     :     0.007237
      f-3     :     0.007417
 32 C s       :     2.781285  s :     2.781285
      pz      :     0.986905  p :     3.007591
      px      :     1.004472
      py      :     1.016213
      dz2     :     0.090151  d :     0.401756
      dxz     :     0.098902
      dyz     :     0.064904
      dx2y2   :     0.067113
      dxy     :     0.080685
      f0      :     0.006627  f :     0.043540
      f+1     :     0.008358
      f-1     :     0.005866
      f+2     :     0.004935
      f-2     :     0.006706
      f+3     :     0.005496
      f-3     :     0.005552
 33 C s       :     2.785384  s :     2.785384
      pz      :     0.986545  p :     3.004819
      px      :     1.009229
      py      :     1.009045
      dz2     :     0.087960  d :     0.409043
      dxz     :     0.082537
      dyz     :     0.074429
      dx2y2   :     0.056714
      dxy     :     0.107404
      f0      :     0.008019  f :     0.045327
      f+1     :     0.008947
      f-1     :     0.004994
      f+2     :     0.006406
      f-2     :     0.004472
      f+3     :     0.007811
      f-3     :     0.004680
 34 C s       :     2.762694  s :     2.762694
      pz      :     0.982685  p :     3.006930
      px      :     0.999851
      py      :     1.024394
      dz2     :     0.077606  d :     0.429093
      dxz     :     0.115165
      dyz     :     0.074674
      dx2y2   :     0.095734
      dxy     :     0.065915
      f0      :     0.007627  f :     0.047178
      f+1     :     0.008222
      f-1     :     0.005388
      f+2     :     0.005832
      f-2     :     0.006797
      f+3     :     0.005001
      f-3     :     0.008311
 35 H s       :     0.807215  s :     0.807215
      pz      :     0.013662  p :     0.060954
      px      :     0.028287
      py      :     0.019005
 36 H s       :     0.808130  s :     0.808130
      pz      :     0.019582  p :     0.061043
      px      :     0.013088
      py      :     0.028373
 37 H s       :     0.807705  s :     0.807705
      pz      :     0.030950  p :     0.066991
      px      :     0.015425
      py      :     0.020617
 38 H s       :     0.814299  s :     0.814299
      pz      :     0.011515  p :     0.057224
      px      :     0.013509
      py      :     0.032200
 39 H s       :     0.818443  s :     0.818443
      pz      :     0.023439  p :     0.069698
      px      :     0.022605
      py      :     0.023654
 40 H s       :     0.817083  s :     0.817083
      pz      :     0.014332  p :     0.066406
      px      :     0.016744
      py      :     0.035330
 41 H s       :     0.814050  s :     0.814050
      pz      :     0.014542  p :     0.064354
      px      :     0.022099
      py      :     0.027714
 42 H s       :     0.815742  s :     0.815742
      pz      :     0.019732  p :     0.058296
      px      :     0.014101
      py      :     0.024463
 43 H s       :     0.809883  s :     0.809883
      pz      :     0.019357  p :     0.074522
      px      :     0.017311
      py      :     0.037854
 44 H s       :     0.810879  s :     0.810879
      pz      :     0.025263  p :     0.059683
      px      :     0.015297
      py      :     0.019123
 45 C s       :     2.771428  s :     2.771428
      pz      :     1.007211  p :     3.006150
      px      :     1.002034
      py      :     0.996906
      dz2     :     0.096730  d :     0.424917
      dxz     :     0.087395
      dyz     :     0.056338
      dx2y2   :     0.079097
      dxy     :     0.105357
      f0      :     0.004960  f :     0.046431
      f+1     :     0.008311
      f-1     :     0.005494
      f+2     :     0.007470
      f-2     :     0.006447
      f+3     :     0.007343
      f-3     :     0.006407
 46 C s       :     2.776550  s :     2.776550
      pz      :     0.998070  p :     2.994237
      px      :     1.012050
      py      :     0.984117
      dz2     :     0.077021  d :     0.422097
      dxz     :     0.090305
      dyz     :     0.102558
      dx2y2   :     0.102969
      dxy     :     0.049245
      f0      :     0.009232  f :     0.046460
      f+1     :     0.005078
      f-1     :     0.005916
      f+2     :     0.007004
      f-2     :     0.008486
      f+3     :     0.006054
      f-3     :     0.004691
 47 C s       :     2.750685  s :     2.750685
      pz      :     0.999065  p :     3.009382
      px      :     1.005646
      py      :     1.004671
      dz2     :     0.098991  d :     0.444226
      dxz     :     0.063247
      dyz     :     0.095752
      dx2y2   :     0.085391
      dxy     :     0.100846
      f0      :     0.004573  f :     0.051250
      f+1     :     0.007161
      f-1     :     0.009146
      f+2     :     0.006832
      f-2     :     0.008401
      f+3     :     0.004912
      f-3     :     0.010225
 48 C s       :     2.770263  s :     2.770263
      pz      :     0.989604  p :     2.997771
      px      :     1.003229
      py      :     1.004939
      dz2     :     0.071792  d :     0.428568
      dxz     :     0.105366
      dyz     :     0.086715
      dx2y2   :     0.071734
      dxy     :     0.092962
      f0      :     0.006633  f :     0.047491
      f+1     :     0.006192
      f-1     :     0.007582
      f+2     :     0.006888
      f-2     :     0.006647
      f+3     :     0.008249
      f-3     :     0.005300
 49 C s       :     2.784298  s :     2.784298
      pz      :     0.997806  p :     3.003369
      px      :     1.001736
      py      :     1.003827
      dz2     :     0.086180  d :     0.408294
      dxz     :     0.050638
      dyz     :     0.104565
      dx2y2   :     0.096039
      dxy     :     0.070871
      f0      :     0.005206  f :     0.044375
      f+1     :     0.006602
      f-1     :     0.007309
      f+2     :     0.004949
      f-2     :     0.006669
      f+3     :     0.006014
      f-3     :     0.007626
 50 H s       :     0.813394  s :     0.813394
      pz      :     0.033845  p :     0.070382
      px      :     0.020567
      py      :     0.015969
 51 H s       :     0.814226  s :     0.814226
      pz      :     0.012209  p :     0.058726
      px      :     0.019049
      py      :     0.027468
 52 H s       :     0.819327  s :     0.819327
      pz      :     0.016169  p :     0.049970
      px      :     0.010071
      py      :     0.023730
 53 H s       :     0.815386  s :     0.815386
      pz      :     0.018877  p :     0.072736
      px      :     0.037112
      py      :     0.016747
 54 H s       :     0.810593  s :     0.810593
      pz      :     0.032656  p :     0.067841
      px      :     0.018006
      py      :     0.017180
 55 H s       :     0.809200  s :     0.809200
      pz      :     0.015450  p :     0.068952
      px      :     0.032425
      py      :     0.021077
 56 H s       :     0.813858  s :     0.813858
      pz      :     0.023540  p :     0.060582
      px      :     0.022519
      py      :     0.014523
 57 H s       :     0.810297  s :     0.810297
      pz      :     0.017514  p :     0.067070
      px      :     0.020496
      py      :     0.029059
 58 H s       :     0.818139  s :     0.818139
      pz      :     0.013329  p :     0.063053
      px      :     0.034456
      py      :     0.015268
 59 H s       :     0.815632  s :     0.815632
      pz      :     0.028568  p :     0.060810
      px      :     0.012686
      py      :     0.019556
 60 C s       :     2.768209  s :     2.768209
      pz      :     1.002226  p :     3.003634
      px      :     1.003049
      py      :     0.998359
      dz2     :     0.081727  d :     0.427942
      dxz     :     0.086508
      dyz     :     0.082021
      dx2y2   :     0.065095
      dxy     :     0.112592
      f0      :     0.006416  f :     0.048033
      f+1     :     0.006534
      f-1     :     0.007055
      f+2     :     0.004859
      f-2     :     0.007384
      f+3     :     0.007289
      f-3     :     0.008497
 61 C s       :     2.780122  s :     2.780122
      pz      :     1.011793  p :     2.999690
      px      :     0.993821
      py      :     0.994076
      dz2     :     0.083884  d :     0.409209
      dxz     :     0.062060
      dyz     :     0.093419
      dx2y2   :     0.094245
      dxy     :     0.075600
      f0      :     0.004896  f :     0.045534
      f+1     :     0.006764
      f-1     :     0.006941
      f+2     :     0.007090
      f-2     :     0.006927
      f+3     :     0.007433
      f-3     :     0.005483
 62 C s       :     2.776623  s :     2.776623
      pz      :     1.006430  p :     3.001050
      px      :     1.005540
      py      :     0.989079
      dz2     :     0.099975  d :     0.419878
      dxz     :     0.052623
      dyz     :     0.069813
      dx2y2   :     0.090000
      dxy     :     0.107467
      f0      :     0.006224  f :     0.044981
      f+1     :     0.004546
      f-1     :     0.004280
      f+2     :     0.008616
      f-2     :     0.006119
      f+3     :     0.007103
      f-3     :     0.008092
 63 C s       :     2.773509  s :     2.773509
      pz      :     1.004736  p :     2.993527
      px      :     0.993128
      py      :     0.995662
      dz2     :     0.064000  d :     0.434610
      dxz     :     0.103872
      dyz     :     0.089516
      dx2y2   :     0.106285
      dxy     :     0.070938
      f0      :     0.007246  f :     0.047878
      f+1     :     0.006001
      f-1     :     0.005594
      f+2     :     0.007460
      f-2     :     0.006587
      f+3     :     0.006964
      f-3     :     0.008024
 64 C s       :     2.759921  s :     2.759921
      pz      :     1.006951  p :     3.002746
      px      :     0.992711
      py      :     1.003083
      dz2     :     0.111690  d :     0.444660
      dxz     :     0.046719
      dyz     :     0.089679
      dx2y2   :     0.113391
      dxy     :     0.083181
      f0      :     0.006395  f :     0.049780
      f+1     :     0.003510
      f-1     :     0.007586
      f+2     :     0.007837
      f-2     :     0.009244
      f+3     :     0.006745
      f-3     :     0.008463
 65 H s       :     0.809107  s :     0.809107
      pz      :     0.016626  p :     0.067736
      px      :     0.026375
      py      :     0.024734
 66 H s       :     0.816899  s :     0.816899
      pz      :     0.028428  p :     0.062110
      px      :     0.017493
      py      :     0.016189
 67 H s       :     0.813727  s :     0.813727
      pz      :     0.011952  p :     0.056888
      px      :     0.032373
      py      :     0.012563
 68 H s       :     0.804024  s :     0.804024
      pz      :     0.030986  p :     0.070763
      px      :     0.019804
      py      :     0.019973
 69 H s       :     0.816638  s :     0.816638
      pz      :     0.017006  p :     0.065930
      px      :     0.027713
      py      :     0.021211
 70 H s       :     0.816163  s :     0.816163
      pz      :     0.035904  p :     0.064388
      px      :     0.014036
      py      :     0.014448
 71 H s       :     0.813625  s :     0.813625
      pz      :     0.018972  p :     0.064648
      px      :     0.014782
      py      :     0.030894
 72 H s       :     0.815898  s :     0.815898
      pz      :     0.019636  p :     0.057772
      px      :     0.025794
      py      :     0.012342
 73 H s       :     0.816070  s :     0.816070
      pz      :     0.037205  p :     0.069076
      px      :     0.016770
      py      :     0.015101
 74 H s       :     0.805097  s :     0.805097
      pz      :     0.016483  p :     0.063723
      px      :     0.031950
      py      :     0.015290
 75 C s       :     2.791578  s :     2.791578
      pz      :     0.985130  p :     2.987981
      px      :     1.002316
      py      :     1.000534
      dz2     :     0.073578  d :     0.413914
      dxz     :     0.094044
      dyz     :     0.091166
      dx2y2   :     0.085638
      dxy     :     0.069488
      f0      :     0.007692  f :     0.044853
      f+1     :     0.007514
      f-1     :     0.004795
      f+2     :     0.004865
      f-2     :     0.007619
      f+3     :     0.005670
      f-3     :     0.006698
 76 C s       :     2.757624  s :     2.757624
      pz      :     0.997195  p :     3.006368
      px      :     0.989345
      py      :     1.019828
      dz2     :     0.101051  d :     0.446489
      dxz     :     0.103157
      dyz     :     0.084191
      dx2y2   :     0.051399
      dxy     :     0.106690
      f0      :     0.008700  f :     0.049560
      f+1     :     0.011431
      f-1     :     0.006078
      f+2     :     0.005317
      f-2     :     0.005306
      f+3     :     0.007648
      f-3     :     0.005080
 77 C s       :     2.756152  s :     2.756152
      pz      :     0.997756  p :     2.997488
      px      :     0.992944
      py      :     1.006789
      dz2     :     0.103968  d :     0.438520
      dxz     :     0.118834
      dyz     :     0.065478
      dx2y2   :     0.092941
      dxy     :     0.057298
      f0      :     0.008444  f :     0.049981
      f+1     :     0.009649
      f-1     :     0.008080
      f+2     :     0.004826
      f-2     :     0.007845
      f+3     :     0.003836
      f-3     :     0.007301
 78 C s       :     2.765027  s :     2.765027
      pz      :     1.002634  p :     3.005719
      px      :     0.999719
      py      :     1.003366
      dz2     :     0.061910  d :     0.421785
      dxz     :     0.096038
      dyz     :     0.093549
      dx2y2   :     0.077991
      dxy     :     0.092297
      f0      :     0.006508  f :     0.047979
      f+1     :     0.009493
      f-1     :     0.004223
      f+2     :     0.008944
      f-2     :     0.005997
      f+3     :     0.007741
      f-3     :     0.005074
 79 C s       :     2.765245  s :     2.765245
      pz      :     0.988668  p :     3.006128
      px      :     0.994537
      py      :     1.022924
      dz2     :     0.106705  d :     0.416997
      dxz     :     0.093208
      dyz     :     0.069627
      dx2y2   :     0.066517
      dxy     :     0.080939
      f0      :     0.007964  f :     0.045690
      f+1     :     0.008423
      f-1     :     0.006430
      f+2     :     0.007873
      f-2     :     0.005995
      f+3     :     0.003712
      f-3     :     0.005293
 80 H s       :     0.817619  s :     0.817619
      pz      :     0.014863  p :     0.058169
      px      :     0.011274
      py      :     0.032032
 81 H s       :     0.815587  s :     0.815587
      pz      :     0.022548  p :     0.056739
      px      :     0.014176
      py      :     0.020016
 82 H s       :     0.814115  s :     0.814115
      pz      :     0.024630  p :     0.069624
      px      :     0.020472
      py      :     0.024523
 83 H s       :     0.805366  s :     0.805366
      pz      :     0.015553  p :     0.065976
      px      :     0.023346
      py      :     0.027077
 84 H s       :     0.807526  s :     0.807526
      pz      :     0.014733  p :     0.065773
      px      :     0.014646
      py      :     0.036394
 85 H s       :     0.811051  s :     0.811051
      pz      :     0.020454  p :     0.066450
      px      :     0.027068
      py      :     0.018929
 86 H s       :     0.812101  s :     0.812101
      pz      :     0.017655  p :     0.067660
      px      :     0.022463
      py      :     0.027541
 87 H s       :     0.805147  s :     0.805147
      pz      :     0.024260  p :     0.066711
      px      :     0.014100
      py      :     0.028352
 88 H s       :     0.815346  s :     0.815346
      pz      :     0.017041  p :     0.071089
      px      :     0.031422
      py      :     0.022627
 89 H s       :     0.811869  s :     0.811869
      pz      :     0.017214  p :     0.073091
      px      :     0.019030
      py      :     0.036846


                      *****************************
                      * 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      6.1633     6.0000    -0.1633     3.9893     3.6653     0.3241
  1 C      6.1913     6.0000    -0.1913     4.0039     3.6775     0.3264
  2 C      6.1755     6.0000    -0.1755     4.0112     3.6867     0.3245
  3 C      6.1423     6.0000    -0.1423     4.0400     3.7355     0.3044
  4 C      6.1564     6.0000    -0.1564     4.0278     3.7138     0.3139
  5 H      0.9200     1.0000     0.0800     0.9870     0.9343     0.0527
  6 H      0.9035     1.0000     0.0965     0.9868     0.9362     0.0506
  7 H      0.9439     1.0000     0.0561     0.9910     0.9322     0.0588
  8 H      0.9114     1.0000     0.0886     0.9916     0.9427     0.0489
  9 H      0.9286     1.0000     0.0714     0.9820     0.9274     0.0546
 10 H      0.9004     1.0000     0.0996     0.9789     0.9264     0.0525
 11 H      0.9167     1.0000     0.0833     0.9846     0.9353     0.0492
 12 H      0.9145     1.0000     0.0855     0.9857     0.9355     0.0502
 13 H      0.9233     1.0000     0.0767     0.9860     0.9332     0.0528
 14 H      0.9133     1.0000     0.0867     0.9849     0.9343     0.0506
 15 C      6.1741     6.0000    -0.1741     4.0256     3.6989     0.3267
 16 C      6.1786     6.0000    -0.1786     3.9990     3.6804     0.3187
 17 C      6.1630     6.0000    -0.1630     4.0107     3.6969     0.3138
 18 C      6.1618     6.0000    -0.1618     4.0158     3.6835     0.3323
 19 C      6.1240     6.0000    -0.1240     4.0115     3.6859     0.3256
 20 H      0.9175     1.0000     0.0825     0.9857     0.9327     0.0529
 21 H      0.9251     1.0000     0.0749     0.9913     0.9366     0.0547
 22 H      0.9103     1.0000     0.0897     0.9787     0.9273     0.0514
 23 H      0.9297     1.0000     0.0703     0.9866     0.9340     0.0526
 24 H      0.9184     1.0000     0.0816     0.9922     0.9419     0.0503
 25 H      0.9164     1.0000     0.0836     0.9828     0.9325     0.0502
 26 H      0.9102     1.0000     0.0898     0.9880     0.9370     0.0511
 27 H      0.9445     1.0000     0.0555     0.9952     0.9395     0.0558
 28 H      0.8943     1.0000     0.1057     0.9843     0.9341     0.0503
 29 H      0.9335     1.0000     0.0665     1.0060     0.9511     0.0549
 30 C      6.1741     6.0000    -0.1741     4.0278     3.7080     0.3199
 31 C      6.1468     6.0000    -0.1468     3.9856     3.6678     0.3178
 32 C      6.1881     6.0000    -0.1881     3.9854     3.6554     0.3300
 33 C      6.2025     6.0000    -0.2025     3.9962     3.6649     0.3313
 34 C      6.1454     6.0000    -0.1454     4.0101     3.6928     0.3173
 35 H      0.9205     1.0000     0.0795     0.9903     0.9370     0.0533
 36 H      0.9119     1.0000     0.0881     0.9837     0.9315     0.0523
 37 H      0.9246     1.0000     0.0754     0.9905     0.9389     0.0516
 38 H      0.9104     1.0000     0.0896     0.9796     0.9259     0.0537
 39 H      0.9119     1.0000     0.0881     0.9828     0.9327     0.0502
 40 H      0.9273     1.0000     0.0727     0.9974     0.9446     0.0528
 41 H      0.9184     1.0000     0.0816     0.9892     0.9369     0.0523
 42 H      0.9004     1.0000     0.0996     0.9759     0.9214     0.0544
 43 H      0.9153     1.0000     0.0847     0.9891     0.9405     0.0486
 44 H      0.8980     1.0000     0.1020     0.9808     0.9281     0.0526
 45 C      6.1557     6.0000    -0.1557     3.9538     3.6313     0.3225
 46 C      6.2327     6.0000    -0.2327     3.9936     3.6615     0.3321
 47 C      6.1128     6.0000    -0.1128     3.9990     3.6883     0.3107
 48 C      6.1748     6.0000    -0.1748     4.0120     3.6925     0.3195
 49 C      6.1815     6.0000    -0.1815     4.0016     3.6732     0.3285
 50 H      0.9097     1.0000     0.0903     0.9856     0.9359     0.0497
 51 H      0.9148     1.0000     0.0852     0.9869     0.9317     0.0553
 52 H      0.9322     1.0000     0.0678     0.9828     0.9222     0.0606
 53 H      0.9036     1.0000     0.0964     0.9865     0.9384     0.0481
 54 H      0.9077     1.0000     0.0923     0.9825     0.9332     0.0494
 55 H      0.9243     1.0000     0.0757     0.9907     0.9402     0.0505
 56 H      0.9123     1.0000     0.0877     0.9878     0.9353     0.0526
 57 H      0.9104     1.0000     0.0896     0.9814     0.9310     0.0504
 58 H      0.9146     1.0000     0.0854     0.9834     0.9300     0.0534
 59 H      0.9048     1.0000     0.0952     0.9830     0.9307     0.0523
 60 C      6.1950     6.0000    -0.1950     4.0175     3.6987     0.3188
 61 C      6.1336     6.0000    -0.1336     4.0004     3.6823     0.3181
 62 C      6.1829     6.0000    -0.1829     4.0031     3.6819     0.3211
 63 C      6.1856     6.0000    -0.1856     4.0057     3.6863     0.3193
 64 C      6.1583     6.0000    -0.1583     3.9573     3.6407     0.3166
 65 H      0.9177     1.0000     0.0823     0.9836     0.9327     0.0509
 66 H      0.9138     1.0000     0.0862     0.9917     0.9386     0.0531
 67 H      0.9024     1.0000     0.0976     0.9843     0.9307     0.0536
 68 H      0.9196     1.0000     0.0804     0.9914     0.9411     0.0503
 69 H      0.9154     1.0000     0.0846     0.9847     0.9331     0.0517
 70 H      0.9169     1.0000     0.0831     0.9858     0.9336     0.0522
 71 H      0.9168     1.0000     0.0832     0.9881     0.9361     0.0520
 72 H      0.9128     1.0000     0.0872     0.9793     0.9255     0.0537
 73 H      0.9009     1.0000     0.0991     0.9817     0.9317     0.0500
 74 H      0.9292     1.0000     0.0708     0.9814     0.9268     0.0545
 75 C      6.1862     6.0000    -0.1862     3.9991     3.6697     0.3294
 76 C      6.1840     6.0000    -0.1840     4.0078     3.6916     0.3162
 77 C      6.1223     6.0000    -0.1223     4.0210     3.7113     0.3097
 78 C      6.1568     6.0000    -0.1568     4.0145     3.6966     0.3180
 79 C      6.1363     6.0000    -0.1363     3.9557     3.6349     0.3208
 80 H      0.9039     1.0000     0.0961     0.9797     0.9261     0.0536
 81 H      0.9202     1.0000     0.0798     0.9838     0.9279     0.0559
 82 H      0.9005     1.0000     0.0995     0.9833     0.9339     0.0495
 83 H      0.9299     1.0000     0.0701     0.9841     0.9300     0.0541
 84 H      0.9221     1.0000     0.0779     0.9875     0.9361     0.0514
 85 H      0.9093     1.0000     0.0907     0.9848     0.9354     0.0494
 86 H      0.9298     1.0000     0.0702     1.0019     0.9495     0.0524
 87 H      0.9209     1.0000     0.0791     0.9891     0.9360     0.0531
 88 H      0.9236     1.0000     0.0764     0.9894     0.9381     0.0513
 89 H      0.9599     1.0000     0.0401     1.0171     0.9641     0.0530

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8972 B(  0-C ,  4-C ) :   0.9093 B(  0-C ,  5-H ) :   0.9543 
B(  0-C ,  6-H ) :   0.9497 B(  1-C ,  2-C ) :   0.9091 B(  1-C ,  7-H ) :   0.9398 
B(  1-C ,  8-H ) :   0.9510 B(  2-C ,  3-C ) :   0.9143 B(  2-C ,  9-H ) :   0.9588 
B(  2-C , 10-H ) :   0.9471 B(  3-C ,  4-C ) :   0.9357 B(  3-C , 11-H ) :   0.9597 
B(  3-C , 12-H ) :   0.9496 B(  4-C , 13-H ) :   0.9503 B(  4-C , 14-H ) :   0.9506 
B( 15-C , 16-C ) :   0.9089 B( 15-C , 19-C ) :   0.9176 B( 15-C , 20-H ) :   0.9439 
B( 15-C , 21-H ) :   0.9465 B( 16-C , 17-C ) :   0.9098 B( 16-C , 22-H ) :   0.9510 
B( 16-C , 23-H ) :   0.9524 B( 17-C , 18-C ) :   0.9131 B( 17-C , 24-H ) :   0.9532 
B( 17-C , 25-H ) :   0.9547 B( 18-C , 19-C ) :   0.9034 B( 18-C , 26-H ) :   0.9468 
B( 18-C , 27-H ) :   0.9525 B( 19-C , 28-H ) :   0.9408 B( 19-C , 29-H ) :   0.9571 
B( 30-C , 31-C ) :   0.9119 B( 30-C , 34-C ) :   0.9267 B( 30-C , 35-H ) :   0.9446 
B( 30-C , 36-H ) :   0.9504 B( 31-C , 32-C ) :   0.9007 B( 31-C , 37-H ) :   0.9584 
B( 31-C , 38-H ) :   0.9469 B( 32-C , 33-C ) :   0.8954 B( 32-C , 39-H ) :   0.9495 
B( 32-C , 40-H ) :   0.9529 B( 33-C , 34-C ) :   0.9000 B( 33-C , 41-H ) :   0.9497 
B( 33-C , 42-H ) :   0.9421 B( 34-C , 43-H ) :   0.9585 B( 34-C , 44-H ) :   0.9445 
B( 45-C , 46-C ) :   0.8848 B( 45-C , 49-C ) :   0.8940 B( 45-C , 50-H ) :   0.9579 
B( 45-C , 51-H ) :   0.9486 B( 46-C , 47-C ) :   0.8988 B( 46-C , 52-H ) :   0.9476 
B( 46-C , 53-H ) :   0.9548 B( 47-C , 48-C ) :   0.9214 B( 47-C , 54-H ) :   0.9495 
B( 47-C , 55-H ) :   0.9571 B( 48-C , 49-C ) :   0.9067 B( 48-C , 56-H ) :   0.9499 
B( 48-C , 57-H ) :   0.9521 B( 49-C , 58-H ) :   0.9538 B( 49-C , 59-H ) :   0.9487 
B( 60-C , 61-C ) :   0.9183 B( 60-C , 64-C ) :   0.8915 B( 60-C , 65-H ) :   0.9610 
B( 60-C , 66-H ) :   0.9436 B( 61-C , 62-C ) :   0.9046 B( 61-C , 67-H ) :   0.9356 
B( 61-C , 68-H ) :   0.9592 B( 62-C , 63-C ) :   0.9101 B( 62-C , 69-H ) :   0.9484 
B( 62-C , 70-H ) :   0.9540 B( 63-C , 64-C ) :   0.8988 B( 63-C , 71-H ) :   0.9494 
B( 63-C , 72-H ) :   0.9527 B( 64-C , 73-H ) :   0.9457 B( 64-C , 74-H ) :   0.9635 
B( 75-C , 76-C ) :   0.9102 B( 75-C , 79-C ) :   0.8862 B( 75-C , 80-H ) :   0.9449 
B( 75-C , 81-H ) :   0.9496 B( 76-C , 77-C ) :   0.9094 B( 76-C , 82-H ) :   0.9536 
B( 76-C , 83-H ) :   0.9589 B( 77-C , 78-C ) :   0.9163 B( 77-C , 84-H ) :   0.9534 
B( 77-C , 85-H ) :   0.9532 B( 78-C , 79-C ) :   0.8816 B( 78-C , 86-H ) :   0.9585 
B( 78-C , 87-H ) :   0.9595 B( 79-C , 88-H ) :   0.9539 B( 79-C , 89-H ) :   0.9631 



                *******************************************
                * 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 :   -0.212194
   1 C :   -0.231782
   2 C :   -0.239545
   3 C :   -0.195884
   4 C :   -0.207372
   5 H :    0.105315
   6 H :    0.120028
   7 H :    0.078212
   8 H :    0.114100
   9 H :    0.106739
  10 H :    0.123032
  11 H :    0.110123
  12 H :    0.109447
  13 H :    0.102263
  14 H :    0.111531
  15 C :   -0.226230
  16 C :   -0.228290
  17 C :   -0.215862
  18 C :   -0.221568
  19 C :   -0.178944
  20 H :    0.109355
  21 H :    0.101217
  22 H :    0.113839
  23 H :    0.100173
  24 H :    0.110079
  25 H :    0.109405
  26 H :    0.112183
  27 H :    0.090977
  28 H :    0.124267
  29 H :    0.098593
  30 C :   -0.218599
  31 C :   -0.195892
  32 C :   -0.247669
  33 C :   -0.243826
  34 C :   -0.200361
  35 H :    0.104046
  36 H :    0.109920
  37 H :    0.102008
  38 H :    0.113859
  39 H :    0.112778
  40 H :    0.105678
  41 H :    0.105293
  42 H :    0.121940
  43 H :    0.110073
  44 H :    0.125821
  45 C :   -0.204651
  46 C :   -0.276480
  47 C :   -0.177513
  48 C :   -0.219208
  49 C :   -0.237900
  50 H :    0.115190
  51 H :    0.112020
  52 H :    0.096187
  53 H :    0.127146
  54 H :    0.118058
  55 H :    0.102582
  56 H :    0.112404
  57 H :    0.111860
  58 H :    0.111728
  59 H :    0.116834
  60 C :   -0.246519
  61 C :   -0.183832
  62 C :   -0.234687
  63 C :   -0.231524
  64 C :   -0.213263
  65 H :    0.109264
  66 H :    0.114043
  67 H :    0.118539
  68 H :    0.104048
  69 H :    0.110031
  70 H :    0.109831
  71 H :    0.109097
  72 H :    0.111132
  73 H :    0.122706
  74 H :    0.100796
  75 C :   -0.222819
  76 C :   -0.236838
  77 C :   -0.180422
  78 C :   -0.213017
  79 C :   -0.206201
  80 H :    0.118195
  81 H :    0.104165
  82 H :    0.124016
  83 H :    0.099467
  84 H :    0.103613
  85 H :    0.115375
  86 H :    0.101461
  87 H :    0.104514
  88 H :    0.104891
  89 H :    0.077399
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.246861
   1 C :   -0.248822
   2 C :   -0.273228
   3 C :   -0.280713
   4 C :   -0.265839
   5 H :    0.131992
   6 H :    0.123042
   7 H :    0.139217
   8 H :    0.116198
   9 H :    0.139457
  10 H :    0.134684
  11 H :    0.130123
  12 H :    0.138163
  13 H :    0.137566
  14 H :    0.132531
  15 C :   -0.262906
  16 C :   -0.279679
  17 C :   -0.272797
  18 C :   -0.240673
  19 C :   -0.250197
  20 H :    0.129522
  21 H :    0.140146
  22 H :    0.132759
  23 H :    0.133946
  24 H :    0.128668
  25 H :    0.125100
  26 H :    0.124199
  27 H :    0.130134
  28 H :    0.128002
  29 H :    0.139714
  30 C :   -0.274888
  31 C :   -0.286714
  32 C :   -0.254092
  33 C :   -0.264342
  34 C :   -0.266021
  35 H :    0.142517
  36 H :    0.140469
  37 H :    0.135029
  38 H :    0.139391
  39 H :    0.120857
  40 H :    0.125766
  41 H :    0.131080
  42 H :    0.136034
  43 H :    0.124387
  44 H :    0.139985
  45 C :   -0.269318
  46 C :   -0.260148
  47 C :   -0.275324
  48 C :   -0.264019
  49 C :   -0.260413
  50 H :    0.125318
  51 H :    0.137564
  52 H :    0.144792
  53 H :    0.119665
  54 H :    0.130164
  55 H :    0.131127
  56 H :    0.136183
  57 H :    0.131894
  58 H :    0.128321
  59 H :    0.134135
  60 C :   -0.267738
  61 C :   -0.253912
  62 C :   -0.262261
  63 C :   -0.269647
  64 C :   -0.277030
  65 H :    0.132390
  66 H :    0.130835
  67 H :    0.140100
  68 H :    0.133716
  69 H :    0.126966
  70 H :    0.129659
  71 H :    0.131892
  72 H :    0.136903
  73 H :    0.123739
  74 H :    0.142081
  75 C :   -0.257969
  76 C :   -0.279686
  77 C :   -0.261421
  78 C :   -0.259553
  79 C :   -0.252980
  80 H :    0.134993
  81 H :    0.139786
  82 H :    0.125139
  83 H :    0.139575
  84 H :    0.136871
  85 H :    0.131673
  86 H :    0.128873
  87 H :    0.137858
  88 H :    0.122428
  89 H :    0.123874

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.788154  s :     2.788154
      pz      :     0.982948  p :     3.017291
      px      :     1.036230
      py      :     0.998114
      dz2     :     0.088250  d :     0.398982
      dxz     :     0.065667
      dyz     :     0.102309
      dx2y2   :     0.081413
      dxy     :     0.061344
      f0      :     0.007680  f :     0.042434
      f+1     :     0.005934
      f-1     :     0.008426
      f+2     :     0.005088
      f-2     :     0.005069
      f+3     :     0.005813
      f-3     :     0.004424
  1 C s       :     2.785259  s :     2.785259
      pz      :     0.987603  p :     3.025303
      px      :     1.034672
      py      :     1.003029
      dz2     :     0.086312  d :     0.394761
      dxz     :     0.078685
      dyz     :     0.089333
      dx2y2   :     0.051736
      dxy     :     0.088695
      f0      :     0.007667  f :     0.043499
      f+1     :     0.005241
      f-1     :     0.009562
      f+2     :     0.005209
      f-2     :     0.005530
      f+3     :     0.004574
      f-3     :     0.005715
  2 C s       :     2.765198  s :     2.765198
      pz      :     0.999838  p :     3.016124
      px      :     1.025649
      py      :     0.990637
      dz2     :     0.082278  d :     0.442045
      dxz     :     0.093260
      dyz     :     0.100338
      dx2y2   :     0.085509
      dxy     :     0.080660
      f0      :     0.007861  f :     0.049862
      f+1     :     0.005542
      f-1     :     0.008022
      f+2     :     0.009211
      f-2     :     0.006531
      f+3     :     0.006998
      f-3     :     0.005697
  3 C s       :     2.740860  s :     2.740860
      pz      :     1.010634  p :     3.025982
      px      :     1.017945
      py      :     0.997403
      dz2     :     0.121004  d :     0.458453
      dxz     :     0.081393
      dyz     :     0.104234
      dx2y2   :     0.055748
      dxy     :     0.096074
      f0      :     0.011746  f :     0.055419
      f+1     :     0.006828
      f-1     :     0.009440
      f+2     :     0.010217
      f-2     :     0.008168
      f+3     :     0.004450
      f-3     :     0.004569
  4 C s       :     2.763439  s :     2.763439
      pz      :     1.006553  p :     3.016712
      px      :     1.018193
      py      :     0.991966
      dz2     :     0.091275  d :     0.435635
      dxz     :     0.080745
      dyz     :     0.102691
      dx2y2   :     0.091501
      dxy     :     0.069423
      f0      :     0.009093  f :     0.050052
      f+1     :     0.005645
      f-1     :     0.008421
      f+2     :     0.005683
      f-2     :     0.008385
      f+3     :     0.005905
      f-3     :     0.006921
  5 H s       :     0.801133  s :     0.801133
      pz      :     0.016629  p :     0.066874
      px      :     0.035309
      py      :     0.014937
  6 H s       :     0.809004  s :     0.809004
      pz      :     0.019730  p :     0.067955
      px      :     0.020354
      py      :     0.027870
  7 H s       :     0.803588  s :     0.803588
      pz      :     0.014483  p :     0.057195
      px      :     0.026765
      py      :     0.015946
  8 H s       :     0.806963  s :     0.806963
      pz      :     0.022096  p :     0.076839
      px      :     0.031781
      py      :     0.022962
  9 H s       :     0.793510  s :     0.793510
      pz      :     0.025977  p :     0.067033
      px      :     0.025229
      py      :     0.015827
 10 H s       :     0.802718  s :     0.802718
      pz      :     0.018270  p :     0.062599
      px      :     0.029103
      py      :     0.015225
 11 H s       :     0.798538  s :     0.798538
      pz      :     0.018307  p :     0.071339
      px      :     0.033797
      py      :     0.019235
 12 H s       :     0.795813  s :     0.795813
      pz      :     0.015804  p :     0.066024
      px      :     0.023098
      py      :     0.027121
 13 H s       :     0.797879  s :     0.797879
      pz      :     0.015842  p :     0.064555
      px      :     0.032704
      py      :     0.016009
 14 H s       :     0.800641  s :     0.800641
      pz      :     0.027906  p :     0.066828
      px      :     0.020916
      py      :     0.018006
 15 C s       :     2.792668  s :     2.792668
      pz      :     1.002322  p :     3.025625
      px      :     1.004681
      py      :     1.018622
      dz2     :     0.076524  d :     0.400067
      dxz     :     0.096839
      dyz     :     0.074770
      dx2y2   :     0.057422
      dxy     :     0.094512
      f0      :     0.007598  f :     0.044546
      f+1     :     0.007749
      f-1     :     0.004289
      f+2     :     0.006877
      f-2     :     0.007030
      f+3     :     0.006601
      f-3     :     0.004402
 16 C s       :     2.766740  s :     2.766740
      pz      :     0.994629  p :     3.023749
      px      :     1.015516
      py      :     1.013604
      dz2     :     0.088306  d :     0.439835
      dxz     :     0.117279
      dyz     :     0.059457
      dx2y2   :     0.088647
      dxy     :     0.086146
      f0      :     0.006254  f :     0.049355
      f+1     :     0.009211
      f-1     :     0.005998
      f+2     :     0.007291
      f-2     :     0.006819
      f+3     :     0.006186
      f-3     :     0.007596
 17 C s       :     2.762175  s :     2.762175
      pz      :     0.990690  p :     3.031513
      px      :     1.010515
      py      :     1.030309
      dz2     :     0.072996  d :     0.430523
      dxz     :     0.105619
      dyz     :     0.093830
      dx2y2   :     0.074516
      dxy     :     0.083562
      f0      :     0.008415  f :     0.048586
      f+1     :     0.008547
      f-1     :     0.004968
      f+2     :     0.008247
      f-2     :     0.005334
      f+3     :     0.006242
      f-3     :     0.006834
 18 C s       :     2.808198  s :     2.808198
      pz      :     0.995864  p :     3.016395
      px      :     0.996071
      py      :     1.024459
      dz2     :     0.084545  d :     0.376234
      dxz     :     0.079579
      dyz     :     0.071736
      dx2y2   :     0.050446
      dxy     :     0.089929
      f0      :     0.007186  f :     0.039846
      f+1     :     0.006722
      f-1     :     0.004928
      f+2     :     0.007459
      f-2     :     0.004762
      f+3     :     0.004801
      f-3     :     0.003989
 19 C s       :     2.801845  s :     2.801845
      pz      :     1.010362  p :     3.030266
      px      :     0.992757
      py      :     1.027148
      dz2     :     0.098220  d :     0.376954
      dxz     :     0.082079
      dyz     :     0.032976
      dx2y2   :     0.090400
      dxy     :     0.073278
      f0      :     0.003969  f :     0.041132
      f+1     :     0.007192
      f-1     :     0.004391
      f+2     :     0.006925
      f-2     :     0.007380
      f+3     :     0.005273
      f-3     :     0.006001
 20 H s       :     0.805587  s :     0.805587
      pz      :     0.016004  p :     0.064891
      px      :     0.020057
      py      :     0.028830
 21 H s       :     0.799965  s :     0.799965
      pz      :     0.020649  p :     0.059889
      px      :     0.018655
      py      :     0.020585
 22 H s       :     0.801759  s :     0.801759
      pz      :     0.015158  p :     0.065482
      px      :     0.016791
      py      :     0.033533
 23 H s       :     0.799036  s :     0.799036
      pz      :     0.029084  p :     0.067019
      px      :     0.020305
      py      :     0.017630
 24 H s       :     0.800567  s :     0.800567
      pz      :     0.018836  p :     0.070766
      px      :     0.019772
      py      :     0.032159
 25 H s       :     0.804294  s :     0.804294
      pz      :     0.027677  p :     0.070606
      px      :     0.016239
      py      :     0.026691
 26 H s       :     0.806999  s :     0.806999
      pz      :     0.017547  p :     0.068803
      px      :     0.017968
      py      :     0.033287
 27 H s       :     0.808392  s :     0.808392
      pz      :     0.013927  p :     0.061474
      px      :     0.025210
      py      :     0.022337
 28 H s       :     0.805928  s :     0.805928
      pz      :     0.036353  p :     0.066070
      px      :     0.013651
      py      :     0.016067
 29 H s       :     0.795864  s :     0.795864
      pz      :     0.014013  p :     0.064422
      px      :     0.015493
      py      :     0.034915
 30 C s       :     2.774455  s :     2.774455
      pz      :     0.994232  p :     3.014406
      px      :     1.001933
      py      :     1.018242
      dz2     :     0.105225  d :     0.434929
      dxz     :     0.087587
      dyz     :     0.099196
      dx2y2   :     0.078891
      dxy     :     0.064031
      f0      :     0.009253  f :     0.051098
      f+1     :     0.009224
      f-1     :     0.006032
      f+2     :     0.009567
      f-2     :     0.007262
      f+3     :     0.003374
      f-3     :     0.006385
 31 C s       :     2.771054  s :     2.771054
      pz      :     1.015246  p :     3.020511
      px      :     0.997400
      py      :     1.007866
      dz2     :     0.102020  d :     0.443468
      dxz     :     0.081477
      dyz     :     0.062219
      dx2y2   :     0.111890
      dxy     :     0.085861
      f0      :     0.004779  f :     0.051682
      f+1     :     0.007412
      f-1     :     0.008684
      f+2     :     0.010178
      f-2     :     0.006102
      f+3     :     0.007068
      f-3     :     0.007459
 32 C s       :     2.787871  s :     2.787871
      pz      :     0.991371  p :     3.030782
      px      :     1.010358
      py      :     1.029053
      dz2     :     0.087758  d :     0.392179
      dxz     :     0.097959
      dyz     :     0.063491
      dx2y2   :     0.063686
      dxy     :     0.079285
      f0      :     0.006585  f :     0.043260
      f+1     :     0.008431
      f-1     :     0.005772
      f+2     :     0.004959
      f-2     :     0.006608
      f+3     :     0.005343
      f-3     :     0.005561
 33 C s       :     2.791929  s :     2.791929
      pz      :     0.992893  p :     3.028484
      px      :     1.013638
      py      :     1.021954
      dz2     :     0.085051  d :     0.398818
      dxz     :     0.082673
      dyz     :     0.071809
      dx2y2   :     0.054969
      dxy     :     0.104315
      f0      :     0.008031  f :     0.045112
      f+1     :     0.009016
      f-1     :     0.004902
      f+2     :     0.006383
      f-2     :     0.004426
      f+3     :     0.007650
      f-3     :     0.004704
 34 C s       :     2.768637  s :     2.768637
      pz      :     0.990639  p :     3.031158
      px      :     1.003163
      py      :     1.037356
      dz2     :     0.075886  d :     0.419361
      dxz     :     0.113053
      dyz     :     0.072597
      dx2y2   :     0.091297
      dxy     :     0.066528
      f0      :     0.007731  f :     0.046865
      f+1     :     0.008069
      f-1     :     0.005318
      f+2     :     0.005782
      f-2     :     0.006766
      f+3     :     0.005016
      f-3     :     0.008183
 35 H s       :     0.795254  s :     0.795254
      pz      :     0.014257  p :     0.062228
      px      :     0.028685
      py      :     0.019287
 36 H s       :     0.797339  s :     0.797339
      pz      :     0.019828  p :     0.062192
      px      :     0.013738
      py      :     0.028625
 37 H s       :     0.796567  s :     0.796567
      pz      :     0.031336  p :     0.068405
      px      :     0.016122
      py      :     0.020947
 38 H s       :     0.802174  s :     0.802174
      pz      :     0.012146  p :     0.058434
      px      :     0.014042
      py      :     0.032247
 39 H s       :     0.808059  s :     0.808059
      pz      :     0.023863  p :     0.071083
      px      :     0.023160
      py      :     0.024060
 40 H s       :     0.806510  s :     0.806510
      pz      :     0.014989  p :     0.067724
      px      :     0.017423
      py      :     0.035311
 41 H s       :     0.803451  s :     0.803451
      pz      :     0.015088  p :     0.065469
      px      :     0.022449
      py      :     0.027933
 42 H s       :     0.804624  s :     0.804624
      pz      :     0.020120  p :     0.059343
      px      :     0.014607
      py      :     0.024616
 43 H s       :     0.799607  s :     0.799607
      pz      :     0.020054  p :     0.076006
      px      :     0.018033
      py      :     0.037919
 44 H s       :     0.799097  s :     0.799097
      pz      :     0.025495  p :     0.060918
      px      :     0.015819
      py      :     0.019604
 45 C s       :     2.777517  s :     2.777517
      pz      :     1.016854  p :     3.030687
      px      :     1.009626
      py      :     1.004207
      dz2     :     0.093946  d :     0.414984
      dxz     :     0.083523
      dyz     :     0.057091
      dx2y2   :     0.079114
      dxy     :     0.101310
      f0      :     0.004962  f :     0.046131
      f+1     :     0.008112
      f-1     :     0.005462
      f+2     :     0.007413
      f-2     :     0.006540
      f+3     :     0.007146
      f-3     :     0.006497
 46 C s       :     2.782783  s :     2.782783
      pz      :     1.003076  p :     3.018884
      px      :     1.019782
      py      :     0.996027
      dz2     :     0.078395  d :     0.412279
      dxz     :     0.087129
      dyz     :     0.097924
      dx2y2   :     0.098873
      dxy     :     0.049956
      f0      :     0.009182  f :     0.046202
      f+1     :     0.005090
      f-1     :     0.005947
      f+2     :     0.006719
      f-2     :     0.008586
      f+3     :     0.006003
      f-3     :     0.004676
 47 C s       :     2.756230  s :     2.756230
      pz      :     1.007806  p :     3.033748
      px      :     1.015426
      py      :     1.010516
      dz2     :     0.097194  d :     0.434369
      dxz     :     0.062000
      dyz     :     0.092719
      dx2y2   :     0.085555
      dxy     :     0.096901
      f0      :     0.004551  f :     0.050976
      f+1     :     0.007068
      f-1     :     0.009133
      f+2     :     0.006827
      f-2     :     0.008357
      f+3     :     0.004990
      f-3     :     0.010050
 48 C s       :     2.776146  s :     2.776146
      pz      :     0.997316  p :     3.021735
      px      :     1.011018
      py      :     1.013401
      dz2     :     0.072179  d :     0.418914
      dxz     :     0.100510
      dyz     :     0.084628
      dx2y2   :     0.072280
      dxy     :     0.089317
      f0      :     0.006647  f :     0.047224
      f+1     :     0.006120
      f-1     :     0.007594
      f+2     :     0.006872
      f-2     :     0.006468
      f+3     :     0.008168
      f-3     :     0.005355
 49 C s       :     2.790619  s :     2.790619
      pz      :     1.005559  p :     3.027253
      px      :     1.011552
      py      :     1.010142
      dz2     :     0.084268  d :     0.398397
      dxz     :     0.050050
      dyz     :     0.101158
      dx2y2   :     0.094120
      dxy     :     0.068802
      f0      :     0.005279  f :     0.044145
      f+1     :     0.006562
      f-1     :     0.007101
      f+2     :     0.004966
      f-2     :     0.006660
      f+3     :     0.005899
      f-3     :     0.007677
 50 H s       :     0.802899  s :     0.802899
      pz      :     0.034003  p :     0.071783
      px      :     0.021117
      py      :     0.016663
 51 H s       :     0.802464  s :     0.802464
      pz      :     0.012836  p :     0.059973
      px      :     0.019529
      py      :     0.027607
 52 H s       :     0.803909  s :     0.803909
      pz      :     0.016543  p :     0.051299
      px      :     0.010636
      py      :     0.024119
 53 H s       :     0.806376  s :     0.806376
      pz      :     0.019470  p :     0.073959
      px      :     0.037033
      py      :     0.017456
 54 H s       :     0.800600  s :     0.800600
      pz      :     0.032802  p :     0.069236
      px      :     0.018583
      py      :     0.017852
 55 H s       :     0.798435  s :     0.798435
      pz      :     0.016183  p :     0.070438
      px      :     0.032637
      py      :     0.021618
 56 H s       :     0.801956  s :     0.801956
      pz      :     0.023846  p :     0.061861
      px      :     0.022864
      py      :     0.015151
 57 H s       :     0.799719  s :     0.799719
      pz      :     0.018089  p :     0.068387
      px      :     0.020953
      py      :     0.029344
 58 H s       :     0.807447  s :     0.807447
      pz      :     0.013989  p :     0.064232
      px      :     0.034434
      py      :     0.015809
 59 H s       :     0.803874  s :     0.803874
      pz      :     0.028689  p :     0.061991
      px      :     0.013284
      py      :     0.020018
 60 C s       :     2.773947  s :     2.773947
      pz      :     1.011373  p :     3.028095
      px      :     1.010685
      py      :     1.006037
      dz2     :     0.080636  d :     0.417905
      dxz     :     0.082327
      dyz     :     0.080900
      dx2y2   :     0.065791
      dxy     :     0.108251
      f0      :     0.006400  f :     0.047792
      f+1     :     0.006408
      f-1     :     0.007074
      f+2     :     0.004876
      f-2     :     0.007293
      f+3     :     0.007202
      f-3     :     0.008539
 61 C s       :     2.786129  s :     2.786129
      pz      :     1.020029  p :     3.023525
      px      :     1.004462
      py      :     0.999035
      dz2     :     0.082111  d :     0.398945
      dxz     :     0.058756
      dyz     :     0.092500
      dx2y2   :     0.090111
      dxy     :     0.075468
      f0      :     0.004976  f :     0.045314
      f+1     :     0.006632
      f-1     :     0.006807
      f+2     :     0.007156
      f-2     :     0.006889
      f+3     :     0.007473
      f-3     :     0.005380
 62 C s       :     2.782368  s :     2.782368
      pz      :     1.018885  p :     3.025304
      px      :     1.013378
      py      :     0.993041
      dz2     :     0.095391  d :     0.409869
      dxz     :     0.050949
      dyz     :     0.069928
      dx2y2   :     0.087642
      dxy     :     0.105958
      f0      :     0.005992  f :     0.044719
      f+1     :     0.004594
      f-1     :     0.004251
      f+2     :     0.008633
      f-2     :     0.006082
      f+3     :     0.007206
      f-3     :     0.007962
 63 C s       :     2.779106  s :     2.779106
      pz      :     1.013544  p :     3.018254
      px      :     1.001187
      py      :     1.003523
      dz2     :     0.065195  d :     0.424660
      dxz     :     0.099944
      dyz     :     0.085485
      dx2y2   :     0.102864
      dxy     :     0.071173
      f0      :     0.007189  f :     0.047628
      f+1     :     0.006033
      f-1     :     0.005633
      f+2     :     0.007199
      f-2     :     0.006608
      f+3     :     0.006943
      f-3     :     0.008024
 64 C s       :     2.765375  s :     2.765375
      pz      :     1.016413  p :     3.026855
      px      :     1.004808
      py      :     1.005634
      dz2     :     0.108101  d :     0.435309
      dxz     :     0.046307
      dyz     :     0.088244
      dx2y2   :     0.110983
      dxy     :     0.081674
      f0      :     0.006259  f :     0.049491
      f+1     :     0.003461
      f-1     :     0.007594
      f+2     :     0.007780
      f-2     :     0.009299
      f+3     :     0.006641
      f-3     :     0.008457
 65 H s       :     0.798539  s :     0.798539
      pz      :     0.017280  p :     0.069070
      px      :     0.026589
      py      :     0.025201
 66 H s       :     0.805850  s :     0.805850
      pz      :     0.028608  p :     0.063315
      px      :     0.017991
      py      :     0.016715
 67 H s       :     0.802017  s :     0.802017
      pz      :     0.012447  p :     0.057883
      px      :     0.032316
      py      :     0.013120
 68 H s       :     0.794350  s :     0.794350
      pz      :     0.031141  p :     0.071934
      px      :     0.020261
      py      :     0.020533
 69 H s       :     0.805870  s :     0.805870
      pz      :     0.017575  p :     0.067165
      px      :     0.027967
      py      :     0.021622
 70 H s       :     0.804634  s :     0.804634
      pz      :     0.035959  p :     0.065706
      px      :     0.014675
      py      :     0.015072
 71 H s       :     0.802182  s :     0.802182
      pz      :     0.019446  p :     0.065927
      px      :     0.015383
      py      :     0.031098
 72 H s       :     0.804192  s :     0.804192
      pz      :     0.020043  p :     0.058904
      px      :     0.025956
      py      :     0.012906
 73 H s       :     0.805897  s :     0.805897
      pz      :     0.037199  p :     0.070364
      px      :     0.017348
      py      :     0.015817
 74 H s       :     0.792692  s :     0.792692
      pz      :     0.017047  p :     0.065226
      px      :     0.032197
      py      :     0.015982
 75 C s       :     2.797491  s :     2.797491
      pz      :     0.991244  p :     3.011881
      px      :     1.005604
      py      :     1.015034
      dz2     :     0.072257  d :     0.403962
      dxz     :     0.092248
      dyz     :     0.087923
      dx2y2   :     0.082787
      dxy     :     0.068747
      f0      :     0.007734  f :     0.044635
      f+1     :     0.007493
      f-1     :     0.004725
      f+2     :     0.004800
      f-2     :     0.007576
      f+3     :     0.005747
      f-3     :     0.006560
 76 C s       :     2.762962  s :     2.762962
      pz      :     1.001348  p :     3.030414
      px      :     0.995666
      py      :     1.033400
      dz2     :     0.098143  d :     0.437035
      dxz     :     0.103313
      dyz     :     0.082135
      dx2y2   :     0.051239
      dxy     :     0.102205
      f0      :     0.008666  f :     0.049275
      f+1     :     0.011448
      f-1     :     0.006017
      f+2     :     0.005249
      f-2     :     0.005253
      f+3     :     0.007635
      f-3     :     0.005007
 77 C s       :     2.761515  s :     2.761515
      pz      :     1.001288  p :     3.021609
      px      :     0.999885
      py      :     1.020437
      dz2     :     0.101316  d :     0.428555
      dxz     :     0.116559
      dyz     :     0.065508
      dx2y2   :     0.088493
      dxy     :     0.056680
      f0      :     0.008335  f :     0.049741
      f+1     :     0.009825
      f-1     :     0.008042
      f+2     :     0.004782
      f-2     :     0.007765
      f+3     :     0.003840
      f-3     :     0.007153
 78 C s       :     2.770813  s :     2.770813
      pz      :     1.012113  p :     3.028897
      px      :     1.001893
      py      :     1.014891
      dz2     :     0.061996  d :     0.412115
      dxz     :     0.094024
      dyz     :     0.089127
      dx2y2   :     0.076367
      dxy     :     0.090601
      f0      :     0.006505  f :     0.047727
      f+1     :     0.009564
      f-1     :     0.004149
      f+2     :     0.008859
      f-2     :     0.005928
      f+3     :     0.007620
      f-3     :     0.005103
 79 C s       :     2.771292  s :     2.771292
      pz      :     0.992865  p :     3.029327
      px      :     1.001980
      py      :     1.034482
      dz2     :     0.104782  d :     0.407022
      dxz     :     0.090434
      dyz     :     0.069452
      dx2y2   :     0.064680
      dxy     :     0.077674
      f0      :     0.008003  f :     0.045340
      f+1     :     0.008261
      f-1     :     0.006399
      f+2     :     0.007889
      f-2     :     0.006016
      f+3     :     0.003651
      f-3     :     0.005120
 80 H s       :     0.805836  s :     0.805836
      pz      :     0.015315  p :     0.059172
      px      :     0.011879
      py      :     0.031978
 81 H s       :     0.802340  s :     0.802340
      pz      :     0.022892  p :     0.057874
      px      :     0.014675
      py      :     0.020308
 82 H s       :     0.803969  s :     0.803969
      pz      :     0.025018  p :     0.070892
      px      :     0.020888
      py      :     0.024986
 83 H s       :     0.792883  s :     0.792883
      pz      :     0.016192  p :     0.067542
      px      :     0.023830
      py      :     0.027520
 84 H s       :     0.795988  s :     0.795988
      pz      :     0.015336  p :     0.067141
      px      :     0.015304
      py      :     0.036501
 85 H s       :     0.800577  s :     0.800577
      pz      :     0.020954  p :     0.067750
      px      :     0.027343
      py      :     0.019453
 86 H s       :     0.802281  s :     0.802281
      pz      :     0.018302  p :     0.068846
      px      :     0.022734
      py      :     0.027809
 87 H s       :     0.794235  s :     0.794235
      pz      :     0.024730  p :     0.067907
      px      :     0.014727
      py      :     0.028449
 88 H s       :     0.804993  s :     0.804993
      pz      :     0.017752  p :     0.072578
      px      :     0.031703
      py      :     0.023124
 89 H s       :     0.801639  s :     0.801639
      pz      :     0.017967  p :     0.074487
      px      :     0.019676
      py      :     0.036844


                      *****************************
                      * 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      6.2122     6.0000    -0.2122     3.9752     3.6551     0.3201
  1 C      6.2318     6.0000    -0.2318     3.9890     3.6673     0.3217
  2 C      6.2395     6.0000    -0.2395     4.0040     3.6836     0.3204
  3 C      6.1959     6.0000    -0.1959     4.0170     3.7165     0.3005
  4 C      6.2074     6.0000    -0.2074     4.0109     3.7010     0.3099
  5 H      0.8947     1.0000     0.1053     0.9773     0.9257     0.0517
  6 H      0.8800     1.0000     0.1200     0.9783     0.9288     0.0495
  7 H      0.9218     1.0000     0.0782     0.9893     0.9318     0.0576
  8 H      0.8859     1.0000     0.1141     0.9825     0.9348     0.0477
  9 H      0.8933     1.0000     0.1067     0.9703     0.9172     0.0530
 10 H      0.8770     1.0000     0.1230     0.9721     0.9206     0.0514
 11 H      0.8899     1.0000     0.1101     0.9785     0.9305     0.0481
 12 H      0.8906     1.0000     0.1094     0.9775     0.9283     0.0492
 13 H      0.8977     1.0000     0.1023     0.9783     0.9265     0.0518
 14 H      0.8885     1.0000     0.1115     0.9770     0.9275     0.0495
 15 C      6.2262     6.0000    -0.2262     4.0105     3.6882     0.3223
 16 C      6.2283     6.0000    -0.2283     3.9729     3.6586     0.3144
 17 C      6.2159     6.0000    -0.2159     3.9872     3.6775     0.3097
 18 C      6.2216     6.0000    -0.2216     3.9916     3.6630     0.3285
 19 C      6.1789     6.0000    -0.1789     4.0002     3.6786     0.3215
 20 H      0.8906     1.0000     0.1094     0.9820     0.9304     0.0517
 21 H      0.8988     1.0000     0.1012     0.9824     0.9288     0.0536
 22 H      0.8862     1.0000     0.1138     0.9719     0.9216     0.0503
 23 H      0.8998     1.0000     0.1002     0.9785     0.9272     0.0513
 24 H      0.8899     1.0000     0.1101     0.9813     0.9322     0.0491
 25 H      0.8906     1.0000     0.1094     0.9769     0.9277     0.0492
 26 H      0.8878     1.0000     0.1122     0.9804     0.9303     0.0501
 27 H      0.9090     1.0000     0.0910     0.9901     0.9358     0.0542
 28 H      0.8757     1.0000     0.1243     0.9782     0.9288     0.0494
 29 H      0.9014     1.0000     0.0986     0.9975     0.9440     0.0536
 30 C      6.2186     6.0000    -0.2186     4.0004     3.6849     0.3154
 31 C      6.1959     6.0000    -0.1959     3.9574     3.6438     0.3136
 32 C      6.2477     6.0000    -0.2477     3.9683     3.6424     0.3259
 33 C      6.2438     6.0000    -0.2438     3.9785     3.6519     0.3266
 34 C      6.2004     6.0000    -0.2004     3.9937     3.6803     0.3133
 35 H      0.8960     1.0000     0.1040     0.9818     0.9296     0.0523
 36 H      0.8901     1.0000     0.1099     0.9786     0.9272     0.0513
 37 H      0.8980     1.0000     0.1020     0.9838     0.9334     0.0504
 38 H      0.8861     1.0000     0.1139     0.9752     0.9227     0.0525
 39 H      0.8872     1.0000     0.1128     0.9772     0.9282     0.0490
 40 H      0.8943     1.0000     0.1057     0.9884     0.9370     0.0514
 41 H      0.8947     1.0000     0.1053     0.9838     0.9326     0.0512
 42 H      0.8781     1.0000     0.1219     0.9730     0.9197     0.0532
 43 H      0.8899     1.0000     0.1101     0.9802     0.9327     0.0475
 44 H      0.8742     1.0000     0.1258     0.9748     0.9233     0.0515
 45 C      6.2047     6.0000    -0.2047     3.9372     3.6190     0.3182
 46 C      6.2765     6.0000    -0.2765     3.9679     3.6408     0.3271
 47 C      6.1775     6.0000    -0.1775     3.9811     3.6742     0.3069
 48 C      6.2192     6.0000    -0.2192     3.9853     3.6701     0.3152
 49 C      6.2379     6.0000    -0.2379     3.9891     3.6648     0.3243
 50 H      0.8848     1.0000     0.1152     0.9780     0.9294     0.0486
 51 H      0.8880     1.0000     0.1120     0.9798     0.9259     0.0539
 52 H      0.9038     1.0000     0.0962     0.9757     0.9165     0.0592
 53 H      0.8729     1.0000     0.1271     0.9819     0.9352     0.0467
 54 H      0.8819     1.0000     0.1181     0.9766     0.9284     0.0482
 55 H      0.8974     1.0000     0.1026     0.9862     0.9369     0.0493
 56 H      0.8876     1.0000     0.1124     0.9799     0.9284     0.0515
 57 H      0.8881     1.0000     0.1119     0.9757     0.9264     0.0494
 58 H      0.8883     1.0000     0.1117     0.9781     0.9260     0.0521
 59 H      0.8832     1.0000     0.1168     0.9763     0.9249     0.0513
 60 C      6.2465     6.0000    -0.2465     3.9990     3.6842     0.3147
 61 C      6.1838     6.0000    -0.1838     3.9850     3.6709     0.3141
 62 C      6.2347     6.0000    -0.2347     3.9873     3.6701     0.3172
 63 C      6.2315     6.0000    -0.2315     3.9851     3.6699     0.3152
 64 C      6.2133     6.0000    -0.2133     3.9384     3.6257     0.3127
 65 H      0.8907     1.0000     0.1093     0.9751     0.9252     0.0498
 66 H      0.8860     1.0000     0.1140     0.9839     0.9320     0.0519
 67 H      0.8815     1.0000     0.1185     0.9794     0.9268     0.0526
 68 H      0.8960     1.0000     0.1040     0.9834     0.9341     0.0493
 69 H      0.8900     1.0000     0.1100     0.9768     0.9262     0.0506
 70 H      0.8902     1.0000     0.1098     0.9761     0.9250     0.0511
 71 H      0.8909     1.0000     0.1091     0.9794     0.9285     0.0509
 72 H      0.8889     1.0000     0.1111     0.9724     0.9196     0.0528
 73 H      0.8773     1.0000     0.1227     0.9763     0.9273     0.0489
 74 H      0.8992     1.0000     0.1008     0.9714     0.9181     0.0533
 75 C      6.2228     6.0000    -0.2228     3.9780     3.6531     0.3249
 76 C      6.2368     6.0000    -0.2368     3.9916     3.6795     0.3122
 77 C      6.1804     6.0000    -0.1804     4.0028     3.6967     0.3061
 78 C      6.2130     6.0000    -0.2130     3.9929     3.6790     0.3139
 79 C      6.2062     6.0000    -0.2062     3.9514     3.6347     0.3167
 80 H      0.8818     1.0000     0.1182     0.9740     0.9213     0.0526
 81 H      0.8958     1.0000     0.1042     0.9757     0.9208     0.0549
 82 H      0.8760     1.0000     0.1240     0.9749     0.9265     0.0484
 83 H      0.9005     1.0000     0.0995     0.9725     0.9195     0.0530
 84 H      0.8964     1.0000     0.1036     0.9790     0.9287     0.0504
 85 H      0.8846     1.0000     0.1154     0.9782     0.9298     0.0484
 86 H      0.8985     1.0000     0.1015     0.9993     0.9482     0.0511
 87 H      0.8955     1.0000     0.1045     0.9838     0.9319     0.0519
 88 H      0.8951     1.0000     0.1049     0.9806     0.9306     0.0501
 89 H      0.9226     1.0000     0.0774     1.0048     0.9532     0.0516

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9048 B(  0-C ,  4-C ) :   0.9209 B(  0-C ,  5-H ) :   0.9397 
B(  0-C ,  6-H ) :   0.9370 B(  1-C ,  2-C ) :   0.9202 B(  1-C ,  7-H ) :   0.9231 
B(  1-C ,  8-H ) :   0.9404 B(  2-C ,  3-C ) :   0.9234 B(  2-C ,  9-H ) :   0.9458 
B(  2-C , 10-H ) :   0.9315 B(  3-C ,  4-C ) :   0.9419 B(  3-C , 11-H ) :   0.9490 
B(  3-C , 12-H ) :   0.9341 B(  4-C , 13-H ) :   0.9366 B(  4-C , 14-H ) :   0.9375 
B( 15-C , 16-C ) :   0.9107 B( 15-C , 19-C ) :   0.9310 B( 15-C , 20-H ) :   0.9345 
B( 15-C , 21-H ) :   0.9325 B( 16-C , 17-C ) :   0.9186 B( 16-C , 22-H ) :   0.9373 
B( 16-C , 23-H ) :   0.9391 B( 17-C , 18-C ) :   0.9143 B( 17-C , 24-H ) :   0.9394 
B( 17-C , 25-H ) :   0.9443 B( 18-C , 19-C ) :   0.9094 B( 18-C , 26-H ) :   0.9335 
B( 18-C , 27-H ) :   0.9389 B( 19-C , 28-H ) :   0.9294 B( 19-C , 29-H ) :   0.9424 
B( 30-C , 31-C ) :   0.9176 B( 30-C , 34-C ) :   0.9312 B( 30-C , 35-H ) :   0.9296 
B( 30-C , 36-H ) :   0.9389 B( 31-C , 32-C ) :   0.9064 B( 31-C , 37-H ) :   0.9480 
B( 31-C , 38-H ) :   0.9304 B( 32-C , 33-C ) :   0.8965 B( 32-C , 39-H ) :   0.9390 
B( 32-C , 40-H ) :   0.9428 B( 33-C , 34-C ) :   0.9144 B( 33-C , 41-H ) :   0.9364 
B( 33-C , 42-H ) :   0.9269 B( 34-C , 43-H ) :   0.9468 B( 34-C , 44-H ) :   0.9291 
B( 45-C , 46-C ) :   0.8915 B( 45-C , 49-C ) :   0.9060 B( 45-C , 50-H ) :   0.9469 
B( 45-C , 51-H ) :   0.9316 B( 46-C , 47-C ) :   0.9044 B( 46-C , 52-H ) :   0.9293 
B( 46-C , 53-H ) :   0.9445 B( 47-C , 48-C ) :   0.9271 B( 47-C , 54-H ) :   0.9393 
B( 47-C , 55-H ) :   0.9447 B( 48-C , 49-C ) :   0.9103 B( 48-C , 56-H ) :   0.9358 
B( 48-C , 57-H ) :   0.9400 B( 49-C , 58-H ) :   0.9405 B( 49-C , 59-H ) :   0.9335 
B( 60-C , 61-C ) :   0.9254 B( 60-C , 64-C ) :   0.8981 B( 60-C , 65-H ) :   0.9502 
B( 60-C , 66-H ) :   0.9309 B( 61-C , 62-C ) :   0.9140 B( 61-C , 67-H ) :   0.9235 
B( 61-C , 68-H ) :   0.9481 B( 62-C , 63-C ) :   0.9174 B( 62-C , 69-H ) :   0.9364 
B( 62-C , 70-H ) :   0.9406 B( 63-C , 64-C ) :   0.9062 B( 63-C , 71-H ) :   0.9358 
B( 63-C , 72-H ) :   0.9404 B( 64-C , 73-H ) :   0.9337 B( 64-C , 74-H ) :   0.9518 
B( 75-C , 76-C ) :   0.9219 B( 75-C , 79-C ) :   0.8950 B( 75-C , 80-H ) :   0.9321 
B( 75-C , 81-H ) :   0.9325 B( 76-C , 77-C ) :   0.9170 B( 76-C , 82-H ) :   0.9409 
B( 76-C , 83-H ) :   0.9431 B( 77-C , 78-C ) :   0.9248 B( 77-C , 84-H ) :   0.9387 
B( 77-C , 85-H ) :   0.9429 B( 78-C , 79-C ) :   0.8895 B( 78-C , 86-H ) :   0.9456 
B( 78-C , 87-H ) :   0.9435 B( 79-C , 88-H ) :   0.9429 B( 79-C , 89-H ) :   0.9519 



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

Total time                : 1774.311 sec
Integral trafo            :   18.799 sec (  1.1%)
FC preparation            :   39.365 sec (  2.2%)
I/O of integrals          :    0.582 sec (  0.0%)
K(i,j) Operators          :  100.745 sec (  5.7%)
T(i,j) pair energies      :    8.759 sec (  0.5%)
V-calculation             :    0.133 sec (  0.0%)
V**(-1/2)                 :    0.934 sec (  0.1%)
Gamma(ia|P)               :   92.518 sec (  5.2%)
Gamma-Trafo               :    6.730 sec (  0.4%)
D(virtual)                :    2.740 sec (  0.2%)
D(internal)               :  270.187 sec ( 15.2%)
W(virtual)                :    5.479 sec (  0.3%)
W(internal)               :  537.628 sec ( 30.3%)
L(virtual)                :   89.236 sec (  5.0%)
L(internal)               :    3.384 sec (  0.2%)
G(D)                      :   21.961 sec (  1.2%)
G(Z)                      :   22.907 sec (  1.3%)
Z-Vector Solution         :   56.777 sec (  3.2%)
3-Index Derivative        :  118.572 sec (  6.7%)
2-Index Derivative        :    1.202 sec (  0.1%)
Separable Gradient (RIJ)  :   23.787 sec (  1.3%)
Separable Gradient (COSX) :  181.158 sec ( 10.2%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.261729088 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.02424642   0.00275352  -0.02032737
  1:   0.05844710   0.02122616   0.02537629
  2:   0.00560133  -0.00192929  -0.05591061
  3:  -0.01777583   0.01220577   0.00329001
  4:   0.01238313  -0.04763571   0.02904303
  5:  -0.00557237   0.00131324   0.00223054
  6:   0.00844867  -0.00489191  -0.00088103
  7:  -0.02317455   0.02169459   0.01712186
  8:  -0.03747062  -0.02461541  -0.00793015
  9:   0.00122343  -0.00132285  -0.01147478
 10:   0.00094159  -0.01213638   0.01633597
 11:   0.02743203   0.01326713  -0.00426249
 12:  -0.00611168   0.00874567  -0.00020312
 13:   0.00356357   0.01422083  -0.00287422
 14:  -0.00379747  -0.00038755   0.00859668
 15:  -0.00322213   0.02568781  -0.00737152
 16:  -0.02652478  -0.00109000   0.00228085
 17:   0.02263292  -0.00418944  -0.03652742
 18:  -0.01524630  -0.02501353   0.01370658
 19:   0.02336947  -0.00025996   0.03647233
 20:   0.00429538   0.00153596  -0.00912525
 21:   0.00504835  -0.02013024   0.01015008
 22:   0.00584193   0.00422187  -0.00068357
 23:  -0.01340136  -0.00198197   0.00370573
 24:   0.00411605   0.02331589   0.00838962
 25:   0.00518391  -0.02399742   0.01066647
 26:   0.00379655   0.00168329  -0.01296692
 27:  -0.00993496   0.01703809  -0.00790497
 28:   0.00250101  -0.00387034   0.00304793
 29:  -0.00963686   0.00546178  -0.01346387
 30:  -0.01819266   0.00859020   0.02604532
 31:   0.02730253   0.03862114  -0.01209122
 32:  -0.01987350   0.00603808   0.01987021
 33:   0.02028777   0.03233236  -0.02463816
 34:  -0.02157552   0.02042131   0.00612187
 35:   0.00155767  -0.01854108  -0.00155540
 36:  -0.00506994   0.00034175   0.02575977
 37:   0.00662850   0.01425132  -0.02296672
 38:   0.00168020  -0.02489759  -0.00255337
 39:   0.01386205  -0.00781101  -0.01230235
 40:   0.00863819   0.00305303  -0.00293925
 41:  -0.00524481  -0.00007566   0.01091379
 42:  -0.01431711  -0.02565108  -0.01355890
 43:  -0.00172216  -0.04376385   0.02014637
 44:   0.00745651  -0.00441556  -0.01597966
 45:   0.00636047   0.02742296   0.01337294
 46:   0.04870829   0.05038950   0.04518351
 47:  -0.00374282   0.00346316  -0.01967408
 48:   0.03559408  -0.00740406  -0.01375872
 49:   0.00251058   0.00487638  -0.00223710
 50:  -0.01038085  -0.00056422  -0.02419552
 51:  -0.00863768  -0.02052550   0.00218161
 52:  -0.00482390  -0.03193848  -0.03050304
 53:  -0.02623727  -0.00505962  -0.01285779
 54:  -0.00139753   0.00983538   0.01747619
 55:  -0.01989130  -0.01022206   0.01552016
 56:  -0.00719796   0.00074734  -0.01063857
 57:  -0.00222623  -0.01426536  -0.00259906
 58:  -0.00759251  -0.00865315   0.00625835
 59:  -0.00093258   0.00287801   0.01602903
 60:   0.00777212   0.00850912   0.01431367
 61:   0.01785167   0.01417488   0.02299534
 62:  -0.00067290  -0.00226458  -0.00311038
 63:   0.00053763   0.01846511  -0.01131861
 64:  -0.03762042  -0.00734063  -0.01443567
 65:   0.00126934  -0.01824771  -0.00755299
 66:   0.00049879   0.00635727  -0.00719272
 67:  -0.02824856   0.00376831  -0.01445971
 68:   0.00752537  -0.01979943  -0.02320644
 69:   0.00616502  -0.00203911   0.01049088
 70:  -0.00449820  -0.00241169  -0.00159082
 71:  -0.00060821   0.00207075   0.00297025
 72:   0.02183423  -0.00577759   0.00851017
 73:   0.01101683   0.01246745   0.01731466
 74:  -0.00203305  -0.00858019   0.00745300
 75:  -0.01724216   0.01986536   0.02473453
 76:   0.02610176  -0.05181802  -0.00778469
 77:  -0.02084190   0.02716872  -0.00030044
 78:  -0.02389858  -0.03749487   0.01417235
 79:   0.02806756   0.01261021   0.03866423
 80:   0.00468990   0.02454923  -0.01111689
 81:  -0.00277052  -0.02147148  -0.02106443
 82:  -0.00548100   0.02331409   0.01193989
 83:   0.00415310  -0.01314056   0.00371887
 84:   0.00665243   0.01130386  -0.00569103
 85:   0.00900989  -0.00386333  -0.00594732
 86:   0.00758437   0.01197520  -0.01221090
 87:   0.01093357   0.00891803  -0.01832912
 88:  -0.02169089   0.01709203   0.00409869
 89:  -0.00618040  -0.02862674  -0.01441858

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.284489
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.2 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.261729087934
-------------------------   --------------------


                            ***************************************
                            *     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  = (39.070235, 43.523761 42.838024)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.26316       0.23418      -0.05146
Nuclear contribution   :      0.36150      -0.18477       0.08033
                        -----------------------------------------
Total Dipole Moment    :      0.09834       0.04941       0.02888
                        -----------------------------------------
Magnitude (a.u.)       :      0.11378
Magnitude (Debye)      :      0.28921



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004094     0.001911     0.001704 
Rotational constants in MHz :   122.744709    57.281514    51.082966 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.071507     0.079224     0.039459 
x,y,z [Debye]:    -0.181758     0.201370     0.100296 

 

                         *** 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  = (39.070235, 43.523761 42.838024)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.26247       0.23128      -0.05348
Nuclear contribution   :      0.36150      -0.18477       0.08033
                        -----------------------------------------
Total Dipole Moment    :      0.09904       0.04651       0.02685
                        -----------------------------------------
Magnitude (a.u.)       :      0.11266
Magnitude (Debye)      :      0.28636



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004094     0.001911     0.001704 
Rotational constants in MHz :   122.744709    57.281514    51.082966 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.072927     0.077725     0.036505 
x,y,z [Debye]:    -0.185367     0.197560     0.092788 

 

                           *** 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  = (39.070235, 43.523761 42.838024)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.27126       0.19532      -0.07540
Nuclear contribution   :      0.36150      -0.18477       0.08033
                        -----------------------------------------
Total Dipole Moment    :      0.09025       0.01055       0.00493
                        -----------------------------------------
Magnitude (a.u.)       :      0.09100
Magnitude (Debye)      :      0.23129



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004094     0.001911     0.001704 
Rotational constants in MHz :   122.744709    57.281514    51.082966 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.075927     0.050014     0.003735 
x,y,z [Debye]:    -0.192992     0.127125     0.009493 

 

Timings for individual modules:

Sum of individual times         ...     2020.915 sec (=  33.682 min)
GTO integral calculation        ...        5.520 sec (=   0.092 min)   0.3 %
SCF iterations                  ...      237.422 sec (=   3.957 min)  11.7 %
MP2 module                      ...     1777.973 sec (=  29.633 min)  88.0 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 47 seconds 134 msec
