
                                 *****************
                                 * O   R   C   A *
                                 *****************

                                            #,                                       
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                                           ########,                                 
                                     ,,################,,,,,                         
                               ,,#################################,,                 
                          ,,##########################################,,             
                       ,#########################################, ''#####,          
                    ,#############################################,,   '####,        
                  ,##################################################,,,,####,       
                ,###########''''           ''''###############################       
              ,#####''   ,,,,##########,,,,          '''####'''          '####       
            ,##' ,,,,###########################,,,                        '##       
           ' ,,###''''                  '''############,,,                           
         ,,##''                                '''############,,,,        ,,,,,,###''
      ,#''                                            '''#######################'''  
     '                                                          ''''####''''         
             ,#######,   #######,   ,#######,      ##                                
            ,#'     '#,  ##    ##  ,#'     '#,    #''#        ######   ,####,        
            ##       ##  ##   ,#'  ##            #'  '#       #        #'  '#        
            ##       ##  #######   ##           ,######,      #####,   #    #        
            '#,     ,#'  ##    ##  '#,     ,#' ,#      #,         ##   #,  ,#        
             '#######'   ##     ##  '#######'  #'      '#     #####' # '####'        



                  #######################################################
                  #                        -***-                        #
                  #          Department of theory and spectroscopy      #
                  #    Directorship and core code : Frank Neese         #
                  #        Max Planck Institute fuer Kohlenforschung    #
                  #                Kaiser Wilhelm Platz 1               #
                  #                 D-45470 Muelheim/Ruhr               #
                  #                      Germany                        #
                  #                                                     #
                  #                  All rights reserved                #
                  #                        -***-                        #
                  #######################################################


                         Program Version 5.0.3 -  RELEASE  -


 With contributions from (in alphabetic order):
   Daniel Aravena         : Magnetic Suceptibility
   Michael Atanasov       : Ab Initio Ligand Field Theory (pilot matlab implementation)
   Alexander A. Auer      : GIAO ZORA, VPT2 properties, NMR spectrum
   Ute Becker             : Parallelization
   Giovanni Bistoni       : ED, misc. LED, open-shell LED, HFLD
   Martin Brehm           : Molecular dynamics
   Dmytro Bykov           : SCF Hessian
   Vijay G. Chilkuri      : MRCI spin determinant printing, contributions to CSF-ICE
   Dipayan Datta          : RHF DLPNO-CCSD density
   Achintya Kumar Dutta   : EOM-CC, STEOM-CC
   Dmitry Ganyushin       : Spin-Orbit,Spin-Spin,Magnetic field MRCI
   Miquel Garcia          : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme
   Yang Guo               : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
   Andreas Hansen         : Spin unrestricted coupled pair/coupled cluster methods
   Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals
   Lee Huntington         : MR-EOM, pCC
   Robert Izsak           : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
   Marcus Kettner         : VPT2
   Christian Kollmar      : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K
   Simone Kossmann        : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
   Martin Krupicka        : Initial AUTO-CI
   Lucas Lang             : DCDCAS
   Marvin Lechner         : AUTO-CI (C++ implementation), FIC-MRCC
   Dagmar Lenk            : GEPOL surface, SMD
   Dimitrios Liakos       : Extrapolation schemes; Compound Job, initial MDCI parallelization
   Dimitrios Manganas     : Further ROCIS development; embedding schemes
   Dimitrios Pantazis     : SARC Basis sets
   Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
   Taras Petrenko         : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
   Peter Pinski           : DLPNO-MP2, DLPNO-MP2 Gradient
   Christoph Reimann      : Effective Core Potentials
   Marius Retegan         : Local ZFS, SOC
   Christoph Riplinger    : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
   Tobias Risthaus        : Range-separated hybrids, TD-DFT gradient, RPA, STAB
   Michael Roemelt        : Original ROCIS implementation
   Masaaki Saitow         : Open-shell DLPNO-CCSD energy and density
   Barbara Sandhoefer     : DKH picture change effects
   Avijit Sen             : IP-ROCIS
   Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
   Bernardo de Souza      : ESD, SOC TD-DFT
   Georgi Stoychev        : AutoAux, RI-MP2 NMR, DLPNO-MP2 response
   Willem Van den Heuvel  : Paramagnetic NMR
   Boris Wezisla          : Elementary symmetry handling
   Frank Wennmohs         : Technical directorship


 We gratefully acknowledge several colleagues who have allowed us to
 interface, adapt or use parts of their codes:
   Stefan Grimme, W. Hujo, H. Kruse, P. Pracht,  : VdW corrections, initial TS optimization,
                  C. Bannwarth, S. Ehlert          DFT functionals, gCP, sTDA/sTD-DF
   Ed Valeev, F. Pavosevic, A. Kumar             : LibInt (2-el integral package), F12 methods
   Garnet Chan, S. Sharma, J. Yang, R. Olivares  : DMRG
   Ulf Ekstrom                                   : XCFun DFT Library
   Mihaly Kallay                                 : mrcc  (arbitrary order and MRCC methods)
   Jiri Pittner, Ondrej Demel                    : Mk-CCSD
   Frank Weinhold                                : gennbo (NPA and NBO analysis)
   Christopher J. Cramer and Donald G. Truhlar   : smd solvation model
   Lars Goerigk                                  : TD-DFT with DH, B97 family of functionals
   V. Asgeirsson, H. Jonsson                     : NEB implementation
   FAccTs GmbH                                   : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT
                                                   MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM,
                                                   LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT,
                                                   nearIR, NL-DFT gradient (VV10), updates on ESD,
                                                   ML-optimized integration grids
   S Lehtola, MJT Oliveira, MAL Marques          : LibXC Library
   Liviu Ungur et al                             : ANISO software


 Your calculation uses the libint2 library for the computation of 2-el integrals
 For citations please refer to: http://libint.valeyev.net

 Your ORCA version has been built with support for libXC version: 5.1.0
 For citations please refer to: https://tddft.org/programs/libxc/

 This ORCA versions uses:
   CBLAS   interface :  Fast vector & matrix operations
   LAPACKE interface :  Fast linear algebra routines
   SCALAPACK package :  Parallel linear algebra routines
   Shared memory     :  Shared parallel matrices
   BLAS/LAPACK       :  OpenBLAS 0.3.15  USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED
        Core in use  :  SkylakeX
   Copyright (c) 2011-2014, The OpenBLAS Project


================================================================================

----- Orbital basis set information -----
Your calculation utilizes the basis: def2-TZVP
   F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).

----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
   F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).

----- AuxC basis set information -----
Your calculation utilizes the auxiliary basis: def2-TZVP/C
  H-La, Hf-Rn : A. Hellweg, C. Hattig, S. Hofener and W. Klopper, Theor. Chem. Acc. 117, 587 (2007).
        Ce-Lu : J. Chmela and M. E. Harding, Mol. Phys. (2018).

================================================================================
                                        WARNINGS
                       Please study these warnings very carefully!
================================================================================


WARNING: The frozen-core approximation for MP2-gradient calculations is turned on by default.

WARNING: Post HF methods need fully converged wavefunctions
  ===> : Setting SCFConvForced true
         You can overwrite this default with %scf ConvForced false 


INFO   : the flag for use of the SHARK integral package has been found!

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  19.79  25.55  17.15  #1
| 14>   C  19.04  25.2  15.87  #2
| 15>   C  19.32  23.75  15.6  #3
| 16>   C  20.56  23.42  16.51  #4
| 17>   C  20.61  24.46  17.65  #5
| 18>   H  19.1  25.72  17.93  #6
| 19>   H  20.32  26.49  17.07  #7
| 20>   H  19.28  25.8  14.98  #8
| 21>   H  17.93  25.32  16.05  #9
| 22>   H  19.59  23.63  14.54  #10
| 23>   H  18.45  23.15  15.88  #11
| 24>   H  21.58  23.46  16.04  #12
| 25>   H  20.42  22.42  16.94  #13
| 26>   H  21.59  24.77  17.86  #14
| 27>   H  20.17  24.09  18.54  #15
| 28>   C  20.79  18  22.3  #16
| 29>   C  19.64  19.07  22.64  #17
| 30>   C  20.13  20.01  23.72  #18
| 31>   C  21.53  19.57  24.13  #19
| 32>   C  21.84  18.27  23.41  #20
| 33>   H  21.29  18.28  21.32  #21
| 34>   H  20.48  16.99  22.4  #22
| 35>   H  18.82  18.46  23.05  #23
| 36>   H  19.33  19.5  21.68  #24
| 37>   H  19.49  19.82  24.54  #25
| 38>   H  20.18  21.03  23.41  #26
| 39>   H  21.59  19.57  25.23  #27
| 40>   H  22.26  20.35  23.8  #28
| 41>   H  21.95  17.43  24.07  #29
| 42>   H  22.84  18.36  22.97  #30
| 43>   C  22.3  21.58  20.83  #31
| 44>   C  23.13  22.11  19.66  #32
| 45>   C  24.26  23.06  20.2  #33
| 46>   C  23.6  23.65  21.48  #34
| 47>   C  22.56  22.63  21.98  #35
| 48>   H  22.66  20.63  21.22  #36
| 49>   H  21.23  21.39  20.52  #37
| 50>   H  22.55  22.56  18.86  #38
| 51>   H  23.66  21.25  19.09  #39
| 52>   H  24.47  23.81  19.47  #40
| 53>   H  25.22  22.52  20.33  #41
| 54>   H  23.1  24.58  21.2  #42
| 55>   H  24.4  23.78  22.14  #43
| 56>   H  21.65  23.27  22.36  #44
| 57>   H  22.97  22.18  22.9  #45
| 58>   C  27.4  21.12  24.88  #46
| 59>   C  27.26  22.63  25.14  #47
| 60>   C  25.82  22.96  25.59  #48
| 61>   C  25.12  21.62  25.69  #49
| 62>   C  26.03  20.42  25.18  #50
| 63>   H  28.22  20.68  25.51  #51
| 64>   H  27.61  20.99  23.87  #52
| 65>   H  27.57  23.22  24.29  #53
| 66>   H  27.87  22.97  26  #54
| 67>   H  25.33  23.58  24.88  #55
| 68>   H  25.76  23.45  26.57  #56
| 69>   H  24.17  21.66  25.16  #57
| 70>   H  24.85  21.46  26.73  #58
| 71>   H  25.5  20.08  24.26  #59
| 72>   H  26.08  19.72  25.92  #60
| 73>   C  24.55  21.91  16.06  #61
| 74>   C  25.54  22.83  16.66  #62
| 75>   C  26.77  22.75  15.76  #63
| 76>   C  26.79  21.37  14.95  #64
| 77>   C  25.36  20.77  15.34  #65
| 78>   H  23.98  22.57  15.32  #66
| 79>   H  23.87  21.66  16.89  #67
| 80>   H  25.81  22.55  17.69  #68
| 81>   H  25.05  23.86  16.64  #69
| 82>   H  27.63  22.79  16.44  #70
| 83>   H  26.65  23.57  15.1  #71
| 84>   H  27.69  20.75  15.14  #72
| 85>   H  26.8  21.59  13.87  #73
| 86>   H  25.49  19.98  16.03  #74
| 87>   H  24.92  20.36  14.46  #75
| 88>   C  22.84  28.11  19.32  #76
| 89>   C  21.51  27.43  19.68  #77
| 90>   C  21.44  27.21  21.2  #78
| 91>   C  22.7  27.78  21.8  #79
| 92>   C  23.56  28.35  20.64  #80
| 93>   H  22.73  29.09  18.91  #81
| 94>   H  23.5  27.57  18.66  #82
| 95>   H  21.47  26.47  19.27  #83
| 96>   H  20.66  28.07  19.36  #84
| 97>   H  21.48  26.15  21.4  #85
| 98>   H  20.51  27.51  21.69  #86
| 99>   H  23.13  26.88  22.2  #87
|100>   H  22.48  28.44  22.64  #88
|101>   H  24.61  28.02  20.61  #89
|102>   H  23.7  29.4  20.85  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     19.790000   25.550000   17.150000
  C     19.040000   25.200000   15.870000
  C     19.320000   23.750000   15.600000
  C     20.560000   23.420000   16.510000
  C     20.610000   24.460000   17.650000
  H     19.100000   25.720000   17.930000
  H     20.320000   26.490000   17.070000
  H     19.280000   25.800000   14.980000
  H     17.930000   25.320000   16.050000
  H     19.590000   23.630000   14.540000
  H     18.450000   23.150000   15.880000
  H     21.580000   23.460000   16.040000
  H     20.420000   22.420000   16.940000
  H     21.590000   24.770000   17.860000
  H     20.170000   24.090000   18.540000
  C     20.790000   18.000000   22.300000
  C     19.640000   19.070000   22.640000
  C     20.130000   20.010000   23.720000
  C     21.530000   19.570000   24.130000
  C     21.840000   18.270000   23.410000
  H     21.290000   18.280000   21.320000
  H     20.480000   16.990000   22.400000
  H     18.820000   18.460000   23.050000
  H     19.330000   19.500000   21.680000
  H     19.490000   19.820000   24.540000
  H     20.180000   21.030000   23.410000
  H     21.590000   19.570000   25.230000
  H     22.260000   20.350000   23.800000
  H     21.950000   17.430000   24.070000
  H     22.840000   18.360000   22.970000
  C     22.300000   21.580000   20.830000
  C     23.130000   22.110000   19.660000
  C     24.260000   23.060000   20.200000
  C     23.600000   23.650000   21.480000
  C     22.560000   22.630000   21.980000
  H     22.660000   20.630000   21.220000
  H     21.230000   21.390000   20.520000
  H     22.550000   22.560000   18.860000
  H     23.660000   21.250000   19.090000
  H     24.470000   23.810000   19.470000
  H     25.220000   22.520000   20.330000
  H     23.100000   24.580000   21.200000
  H     24.400000   23.780000   22.140000
  H     21.650000   23.270000   22.360000
  H     22.970000   22.180000   22.900000
  C     27.400000   21.120000   24.880000
  C     27.260000   22.630000   25.140000
  C     25.820000   22.960000   25.590000
  C     25.120000   21.620000   25.690000
  C     26.030000   20.420000   25.180000
  H     28.220000   20.680000   25.510000
  H     27.610000   20.990000   23.870000
  H     27.570000   23.220000   24.290000
  H     27.870000   22.970000   26.000000
  H     25.330000   23.580000   24.880000
  H     25.760000   23.450000   26.570000
  H     24.170000   21.660000   25.160000
  H     24.850000   21.460000   26.730000
  H     25.500000   20.080000   24.260000
  H     26.080000   19.720000   25.920000
  C     24.550000   21.910000   16.060000
  C     25.540000   22.830000   16.660000
  C     26.770000   22.750000   15.760000
  C     26.790000   21.370000   14.950000
  C     25.360000   20.770000   15.340000
  H     23.980000   22.570000   15.320000
  H     23.870000   21.660000   16.890000
  H     25.810000   22.550000   17.690000
  H     25.050000   23.860000   16.640000
  H     27.630000   22.790000   16.440000
  H     26.650000   23.570000   15.100000
  H     27.690000   20.750000   15.140000
  H     26.800000   21.590000   13.870000
  H     25.490000   19.980000   16.030000
  H     24.920000   20.360000   14.460000
  C     22.840000   28.110000   19.320000
  C     21.510000   27.430000   19.680000
  C     21.440000   27.210000   21.200000
  C     22.700000   27.780000   21.800000
  C     23.560000   28.350000   20.640000
  H     22.730000   29.090000   18.910000
  H     23.500000   27.570000   18.660000
  H     21.470000   26.470000   19.270000
  H     20.660000   28.070000   19.360000
  H     21.480000   26.150000   21.400000
  H     20.510000   27.510000   21.690000
  H     23.130000   26.880000   22.200000
  H     22.480000   28.440000   22.640000
  H     24.610000   28.020000   20.610000
  H     23.700000   29.400000   20.850000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   37.397680   48.282503   32.408803
   1 C     6.0000    0    12.011   35.980386   47.621099   29.989954
   2 C     6.0000    0    12.011   36.509509   44.880996   29.479728
   3 C     6.0000    0    12.011   38.852769   44.257386   31.199378
   4 C     6.0000    0    12.011   38.947256   46.222701   33.353666
   5 H     1.0000    0     1.008   36.093769   48.603756   33.882790
   6 H     1.0000    0     1.008   38.399235   50.058845   32.257625
   7 H     1.0000    0     1.008   36.433920   48.754934   28.308097
   8 H     1.0000    0     1.008   33.882790   47.847866   30.330104
   9 H     1.0000    0     1.008   37.019735   44.654229   27.476618
  10 H     1.0000    0     1.008   34.865447   43.747160   30.008851
  11 H     1.0000    0     1.008   40.780290   44.332975   30.311207
  12 H     1.0000    0     1.008   38.588208   42.367660   32.011961
  13 H     1.0000    0     1.008   40.799187   46.808516   33.750509
  14 H     1.0000    0     1.008   38.115776   45.523503   35.035523
  15 C     6.0000    0    12.011   39.287406   34.015070   42.140893
  16 C     6.0000    0    12.011   37.114221   36.037077   42.783400
  17 C     6.0000    0    12.011   38.040187   37.813420   44.824304
  18 C     6.0000    0    12.011   40.685804   36.981940   45.599092
  19 C     6.0000    0    12.011   41.271619   34.525296   44.238489
  20 H     1.0000    0     1.008   40.232269   34.544194   40.288961
  21 H     1.0000    0     1.008   38.701591   32.106447   42.329865
  22 H     1.0000    0     1.008   35.564646   34.884344   43.558187
  23 H     1.0000    0     1.008   36.528406   36.849660   40.969263
  24 H     1.0000    0     1.008   36.830762   37.454372   46.373879
  25 H     1.0000    0     1.008   38.134673   39.740941   44.238489
  26 H     1.0000    0     1.008   40.799187   36.981940   47.677790
  27 H     1.0000    0     1.008   42.065304   38.455927   44.975482
  28 H     1.0000    0     1.008   41.479489   32.937927   45.485708
  29 H     1.0000    0     1.008   43.161345   34.695372   43.407009
  30 C     6.0000    0    12.011   42.140893   40.780290   39.362995
  31 C     6.0000    0    12.011   43.709365   41.781845   37.152016
  32 C     6.0000    0    12.011   45.844756   43.577085   38.172468
  33 C     6.0000    0    12.011   44.597537   44.692023   40.591317
  34 C     6.0000    0    12.011   42.632222   42.764502   41.536180
  35 H     1.0000    0     1.008   42.821194   38.985050   40.099989
  36 H     1.0000    0     1.008   40.118886   40.421242   38.777180
  37 H     1.0000    0     1.008   42.613324   42.632222   35.640235
  38 H     1.0000    0     1.008   44.710920   40.156680   36.074872
  39 H     1.0000    0     1.008   46.241598   44.994379   36.792968
  40 H     1.0000    0     1.008   47.658893   42.556633   38.418132
  41 H     1.0000    0     1.008   43.652674   46.449468   40.062194
  42 H     1.0000    0     1.008   46.109318   44.937687   41.838537
  43 H     1.0000    0     1.008   40.912571   43.973927   42.254276
  44 H     1.0000    0     1.008   43.407009   41.914126   43.274728
  45 C     6.0000    0    12.011   51.778496   39.911016   47.016386
  46 C     6.0000    0    12.011   51.513934   42.764502   47.507715
  47 C     6.0000    0    12.011   48.792729   43.388112   48.358092
  48 C     6.0000    0    12.011   47.469920   40.855879   48.547064
  49 C     6.0000    0    12.011   49.189571   38.588208   47.583304
  50 H     1.0000    0     1.008   53.328071   39.079536   48.206914
  51 H     1.0000    0     1.008   52.175339   39.665352   45.107763
  52 H     1.0000    0     1.008   52.099750   43.879441   45.901448
  53 H     1.0000    0     1.008   52.666667   43.407009   49.132879
  54 H     1.0000    0     1.008   47.866763   44.559742   47.016386
  55 H     1.0000    0     1.008   48.679345   44.314078   50.210023
  56 H     1.0000    0     1.008   45.674681   40.931468   47.545510
  57 H     1.0000    0     1.008   46.959694   40.553523   50.512380
  58 H     1.0000    0     1.008   48.188016   37.945701   45.844756
  59 H     1.0000    0     1.008   49.284058   37.265399   48.981701
  60 C     6.0000    0    12.011   46.392777   41.403900   30.349002
  61 C     6.0000    0    12.011   48.263605   43.142448   31.482837
  62 C     6.0000    0    12.011   50.587969   42.991270   29.782084
  63 C     6.0000    0    12.011   50.625763   40.383447   28.251406
  64 C     6.0000    0    12.011   47.923455   39.249612   28.988399
  65 H     1.0000    0     1.008   45.315633   42.651119   28.950604
  66 H     1.0000    0     1.008   45.107763   40.931468   31.917474
  67 H     1.0000    0     1.008   48.773832   42.613324   33.429255
  68 H     1.0000    0     1.008   47.337640   45.088866   31.445043
  69 H     1.0000    0     1.008   52.213133   43.066859   31.067098
  70 H     1.0000    0     1.008   50.361201   44.540845   28.534865
  71 H     1.0000    0     1.008   52.326517   39.211817   28.610454
  72 H     1.0000    0     1.008   50.644660   40.799187   26.210501
  73 H     1.0000    0     1.008   48.169119   37.756728   30.292310
  74 H     1.0000    0     1.008   47.091975   38.474824   27.325440
  75 C     6.0000    0    12.011   43.161345   53.120202   36.509509
  76 C     6.0000    0    12.011   40.648009   51.835188   37.189810
  77 C     6.0000    0    12.011   40.515728   51.419448   40.062194
  78 C     6.0000    0    12.011   42.896783   52.496592   41.196030
  79 C     6.0000    0    12.011   44.521948   53.573736   39.003947
  80 H     1.0000    0     1.008   42.953475   54.972133   35.734721
  81 H     1.0000    0     1.008   44.408564   52.099750   35.262290
  82 H     1.0000    0     1.008   40.572420   50.021051   36.415023
  83 H     1.0000    0     1.008   39.041742   53.044613   36.585098
  84 H     1.0000    0     1.008   40.591317   49.416338   40.440139
  85 H     1.0000    0     1.008   38.758283   51.986366   40.988160
  86 H     1.0000    0     1.008   43.709365   50.795838   41.951920
  87 H     1.0000    0     1.008   42.481043   53.743811   42.783400
  88 H     1.0000    0     1.008   46.506160   52.950126   38.947256
  89 H     1.0000    0     1.008   44.786509   55.557948   39.400790

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.524270317234     0.00000000     0.00000000
 C      2   1   0     1.501266132303   106.32192539     0.00000000
 C      3   2   1     1.573086138773   104.21694164   344.04829957
 C      1   2   3     1.452756001536   113.23259826     4.70155743
 H      1   2   3     1.055177710151   109.63281588   249.53133547
 H      1   2   3     1.082081327812   112.23359405   134.99008105
 H      2   1   3     1.099863627910   116.54408007   237.10645953
 H      2   1   3     1.130884609498   108.96112905   116.53630061
 H      3   2   1     1.100409014867   108.92515828   226.74568869
 H      3   2   1     1.093297763649   109.60789189   103.31356622
 H      4   3   2     1.123788236279   117.77854523   263.59592621
 H      4   3   2     1.097497152616   108.49604479   140.35579313
 H      5   1   2     1.049094847952   111.99067547   130.01550878
 H      5   1   2     1.059528196888   108.46441268   250.15207882
 C     13   4   3     6.957219272094   150.91987036   221.79760429
 C     16  13   4     1.607171428317    72.66017542    68.24025703
 C     17  16  13     1.513307635611   109.44086631   252.43712107
 C     18  17  16     1.523712571320   108.06936566   358.14474087
 C     19  18  17     1.518057969908   107.89631209   353.92948460
 H     16  13   4     1.135253275705    37.02877238   254.43011929
 H     16  13   4     1.061225706436   131.43016950   175.09067446
 H     17  16  13     1.101181184002   104.05171532   136.48663902
 H     17  16  13     1.096631205100   106.14873085    21.05302128
 H     18  17  16     1.057402477773   104.23195773   244.34841091
 H     18  17  16     1.067239429556   113.67402859   118.16784968
 H     19  18  17     1.101635148314   108.58569463   225.51815749
 H     19  18  17     1.118123427892   108.60317340   111.83643180
 H     20  19  18     1.073918060189   113.53186630   245.43862116
 H     20  19  18     1.096220780682   107.83921306   132.52743305
 C     28  19  18     3.214871692619   123.20793315   311.20267579
 C     31  28  19     1.529280876752   147.79432624   216.49200447
 C     32  31  28     1.571941474738   109.68084243   316.19306543
 C     33  32  31     1.556309737809   101.93438042   329.98115385
 C     34  33  32     1.540129864654   107.59608369    26.21826195
 H     31  28  19     1.088209538646    48.62552187   282.58322319
 H     31  28  19     1.130088492110   100.21338477    24.10912129
 H     32  31  28     1.085771615028   114.67162047   188.15602007
 H     32  31  28     1.159913789900   111.53081981    74.25448326
 H     33  32  31     1.067473653071   109.33599527   210.95186626
 H     33  32  31     1.109098733206   111.60698295    95.72647834
 H     34  33  32     1.092382716817   107.82094635   267.89940289
 H     34  33  32     1.045227248018   103.99877649   146.56873783
 H     35  34  33     1.175627492023   105.49123608   218.41453667
 H     35  34  33     1.103177229642   106.85371014   108.27017757
 C     43  34  33     4.856253700127   139.54980283   287.53467813
 C     46  43  34     1.538603262703    60.10375502   196.81148071
 C     47  46  43     1.544344521148   110.10818294    63.96633234
 C     48  47  46     1.515123757321   105.13176916     3.76872928
 C     46  43  34     1.567450158697    79.20256325   316.34605162
 H     46  43  34     1.123788236279   168.97071403   160.30429731
 H     46  43  34     1.039759587597    69.21765401    70.31453262
 H     47  46  43     1.080138879959   112.14655489   298.08358648
 H     47  46  43     1.107835727895   112.47484537   177.97577274
 H     48  47  46     1.062355872578   111.10275457   244.43813022
 H     48  47  46     1.097314904665   113.99374412   121.97783202
 H     49  48  47     1.088577052854   109.78928350   229.38097753
 H     49  48  47     1.086324076876   107.95550320   115.73682088
 H     50  46  43     1.114854250564   113.18912016    54.95579667
 H     50  46  43     1.019852930574   113.73753939   187.71457804
 C     39  32  31     3.226236197181   115.84247851   158.54383374
 C     61  39  32     1.478681845429    86.03706444    68.80185123
 C     62  61  39     1.526204442400   105.52645990   144.64395725
 C     63  62  61     1.600281225285   110.71726688   336.78618716
 C     61  39  32     1.572927207470   115.06812217   175.69656906
 H     61  39  32     1.143721994193   126.03111897   324.70360511
 H     61  39  32     1.101725918729    22.44785052   283.65438887
 H     62  61  39     1.100999545867   112.67841512    24.68827088
 H     62  61  39     1.140789200510   105.48960671   263.96128458
 H     63  62  61     1.097087052152   105.32754830   218.39771349
 H     63  62  61     1.059433811052   103.62172083    95.50942463
 H     64  63  62     1.109279045146   113.91798832   239.12679342
 H     64  63  62     1.102225022398   108.90177785   121.32549493
 H     65  61  39     1.056929515152   107.83220918   358.17727796
 H     65  61  39     1.065879918190   116.36742940   119.09629686
 C      7   1   2     3.746638493370   131.34973175   189.89000323
 C     76   7   1     1.536522046702    50.73911818   314.53343794
 C     77  76   7     1.537432925366   109.53469288   167.65915712
 C     78  77  76     1.507481343168   107.53807620     1.47553758
 C     76   7   1     1.522629304854   155.07015850   338.62419989
 H     76   7   1     1.067988763986    95.56309560   197.89315104
 H     76   7   1     1.078332045337    80.07141186    91.85405333
 H     77  76   7     1.044653052453   110.35794956    52.82417502
 H     77  76   7     1.111080555135   109.86445818   287.86646379
 H     78  77  76     1.079444301481   108.78455509   247.72210904
 H     78  77  76     1.093160555454   116.27138837   132.59436295
 H     79  78  77     1.074662737793    99.55082511   243.49651065
 H     79  78  77     1.090687856355   111.51504823   130.27878631
 H     80  76   7     1.101044958210   112.33872016   112.75456620
 H     80  76   7     1.079907403438   112.52844633   224.65735364

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.880453453637     0.00000000     0.00000000
 C      2   1   0     2.836981844184   106.32192539     0.00000000
 C      3   2   1     2.972701987349   104.21694164   344.04829957
 C      1   2   3     2.745310982314   113.23259826     4.70155743
 H      1   2   3     1.993996894804   109.63281588   249.53133547
 H      1   2   3     2.044837364195   112.23359405   134.99008105
 H      2   1   3     2.078441041412   116.54408007   237.10645953
 H      2   1   3     2.137062201018   108.96112905   116.53630061
 H      3   2   1     2.079471673396   108.92515828   226.74568869
 H      3   2   1     2.066033356125   109.60789189   103.31356622
 H      4   3   2     2.123651999090   117.77854523   263.59592621
 H      4   3   2     2.073969051202   108.49604479   140.35579313
 H      5   1   2     1.982501951138   111.99067547   130.01550878
 H      5   1   2     2.002218123285   108.46441268   250.15207882
 C     13   4   3    13.147239077897   150.91987036   221.79760429
 C     16  13   4     3.037113849783    72.66017542    68.24025703
 C     17  16  13     2.859736987678   109.44086631   252.43712107
 C     18  17  16     2.879399466609   108.06936566   358.14474087
 C     19  18  17     2.868713818542   107.89631209   353.92948460
 H     16  13   4     2.145317783720    37.02877238   254.43011929
 H     16  13   4     2.005425951441   131.43016950   175.09067446
 H     17  16  13     2.080930861591   104.05171532   136.48663902
 H     17  16  13     2.072332647552   106.14873085    21.05302128
 H     18  17  16     1.998201096320   104.23195773   244.34841091
 H     18  17  16     2.016790241184   113.67402859   118.16784968
 H     19  18  17     2.081788729814   108.58569463   225.51815749
 H     19  18  17     2.112947062636   108.60317340   111.83643180
 H     20  19  18     2.029411024029   113.53186630   245.43862116
 H     20  19  18     2.071557057803   107.83921306   132.52743305
 C     28  19  18     6.075227054745   123.20793315   311.20267579
 C     31  28  19     2.889922038905   147.79432624   216.49200447
 C     32  31  28     2.970538885806   109.68084243   316.19306543
 C     33  32  31     2.940999184014   101.93438042   329.98115385
 C     34  33  32     2.910423654870   107.59608369    26.21826195
 H     31  28  19     2.056418004362    48.62552187   282.58322319
 H     31  28  19     2.135557757184   100.21338477    24.10912129
 H     32  31  28     2.051810996388   114.67162047   188.15602007
 H     32  31  28     2.191919401870   111.53081981    74.25448326
 H     33  32  31     2.017232859480   109.33599527   210.95186626
 H     33  32  31     2.095892861239   111.60698295    95.72647834
 H     34  33  32     2.064304168213   107.82094635   267.89940289
 H     34  33  32     1.975193246467   103.99877649   146.56873783
 H     35  34  33     2.221613995432   105.49123608   218.41453667
 H     35  34  33     2.084702841201   106.85371014   108.27017757
 C     43  34  33     9.176989530082   139.54980283   287.53467813
 C     46  43  34     2.907538795266    60.10375502   196.81148071
 C     47  46  43     2.918388201392   110.10818294    63.96633234
 C     48  47  46     2.863168960335   105.13176916     3.76872928
 C     46  43  34     2.962051528509    79.20256325   316.34605162
 H     46  43  34     2.123651999090   168.97071403   160.30429731
 H     46  43  34     1.964860865677    69.21765401    70.31453262
 H     47  46  43     2.041166669724   112.14655489   298.08358648
 H     47  46  43     2.093506127094   112.47484537   177.97577274
 H     48  47  46     2.007561655935   111.10275457   244.43813022
 H     48  47  46     2.073624652487   113.99374412   121.97783202
 H     49  48  47     2.057112505565   109.78928350   229.38097753
 H     49  48  47     2.052854997980   107.95550320   115.73682088
 H     50  46  43     2.106769212803   113.18912016    54.95579667
 H     50  46  43     1.927242735662   113.73753939   187.71457804
 C     39  32  31     6.096702856015   115.84247851   158.54383374
 C     61  39  32     2.794303727061    86.03706444    68.80185123
 C     62  61  39     2.884108420509   105.52645990   144.64395725
 C     63  62  61     3.024093253045   110.71726688   336.78618716
 C     61  39  32     2.972401650712   115.06812217   175.69656906
 H     61  39  32     2.161321342366   126.03111897   324.70360511
 H     61  39  32     2.081960261041    22.44785052   283.65438887
 H     62  61  39     2.080587615261   112.67841512    24.68827088
 H     62  61  39     2.155779165499   105.48960671   263.96128458
 H     63  62  61     2.073194073639   105.32754830   218.39771349
 H     63  62  61     2.002039759905   103.62172083    95.50942463
 H     64  63  62     2.096233601424   113.91798832   239.12679342
 H     64  63  62     2.082903430287   108.90177785   121.32549493
 H     65  61  39     1.997307326496   107.83220918   358.17727796
 H     65  61  39     2.014221137025   116.36742940   119.09629686
 C      7   1   2     7.080120675276   131.34973175   189.89000323
 C     76   7   1     2.903605866998    50.73911818   314.53343794
 C     77  76   7     2.905327178215   109.53469288   167.65915712
 C     78  77  76     2.848726890584   107.53807620     1.47553758
 C     76   7   1     2.877352389657   155.07015850   338.62419989
 H     76   7   1     2.018206278038    95.56309560   197.89315104
 H     76   7   1     2.037752247117    80.07141186    91.85405333
 H     77  76   7     1.974108174102   110.35794956    52.82417502
 H     77  76   7     2.099637961931   109.86445818   287.86646379
 H     78  77  76     2.039854106621   108.78455509   247.72210904
 H     78  77  76     2.065774070213   116.27138837   132.59436295
 H     79  78  77     2.030818260758    99.55082511   243.49651065
 H     79  78  77     2.061101346104   111.51504823   130.27878631
 H     80  76   7     2.080673432152   112.33872016   112.75456620
 H     80  76   7     2.040729242492   112.52844633   224.65735364

---------------------
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             ...     81767
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    147369
          la=0 lb=0:  28658 shell pairs
          la=1 lb=0:  25864 shell pairs
          la=1 lb=1:   5910 shell pairs
          la=2 lb=0:   9416 shell pairs
          la=2 lb=1:   4219 shell pairs
          la=2 lb=2:    766 shell pairs
          la=3 lb=0:   4268 shell pairs
          la=3 lb=1:   1896 shell pairs
          la=3 lb=2:    632 shell pairs
          la=3 lb=3:    138 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2937.088826175904 Eh

SHARK setup successfully completed in   2.7 seconds

Maximum memory used throughout the entire GTOINT-calculation: 117.3 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            ....   2937.0888261759 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 5.166e-05
Time for diagonalization                   ...    0.304 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.230 sec
Total time needed                          ...    0.544 sec

Time for model grid setup =    0.935 sec

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

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

Total number of grid points                  ...    46827
Total number of batches                      ...      784
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                  ...    95251
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                  ...   205403
Total number of batches                      ...     3256
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2282
UseSFitting                                  ... on

Time for X-Grid setup             =    4.379 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4077877385   0.000000000000 0.03693338  0.00042950  0.2202830 0.7000
  1  -1170.0511190143  -0.643331275839 0.03019222  0.00034509  0.1631092 0.7000
                               ***Turning on DIIS***
  2  -1170.4311262015  -0.380007187183 0.02264920  0.00023092  0.1209619 0.7000
  3  -1174.8035312505  -4.372405048930 0.05875157  0.00050486  0.0890816 0.0000
  4  -1170.9846372268   3.818894023691 0.00669671  0.00009268  0.0076665 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  -1171.23400563  -0.2493684029  0.000922  0.000922  0.002566  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.20897641   0.0250292165  0.000388  0.000481  0.003766  0.000036
  7  -1171.20910648  -0.0001300619  0.000137  0.000295  0.000858  0.000014
  8  -1171.20912653  -0.0000200529  0.000047  0.000047  0.000428  0.000004
  9  -1171.20912780  -0.0000012684  0.000011  0.000012  0.000040  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.605032559 Eh
New exchange energy                            =   -177.605088682 Eh
Exchange energy change after final integration =     -0.000056122 Eh
Total energy after final integration           =  -1171.209183863 Eh
Final COS-X integration done in                =    41.802 sec

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

Total Energy       :        -1171.20918386 Eh          -31870.22214 eV

Components:
Nuclear Repulsion  :         2937.08882618 Eh           79922.25013 eV
Electronic Energy  :        -4108.29801004 Eh         -111792.47227 eV
One Electron Energy:        -7426.86477007 Eh         -202095.26472 eV
Two Electron Energy:         3318.56676003 Eh           90302.79245 eV
Max COSX asymmetry :            0.00000555 Eh               0.00015 eV

Virial components:
Potential Energy   :        -2342.07007720 Eh          -63730.96682 eV
Kinetic Energy     :         1170.86089334 Eh           31860.74468 eV
Virial Ratio       :            2.00029747


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

  Last Energy change         ...    5.6038e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.5535e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.8207e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.2963e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.4415e-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     -11.227607      -305.5187 
   1   2.0000     -11.225725      -305.4675 
   2   2.0000     -11.223073      -305.3953 
   3   2.0000     -11.220067      -305.3136 
   4   2.0000     -11.214708      -305.1677 
   5   2.0000     -11.214299      -305.1566 
   6   2.0000     -11.214141      -305.1523 
   7   2.0000     -11.213786      -305.1426 
   8   2.0000     -11.212415      -305.1053 
   9   2.0000     -11.211444      -305.0789 
  10   2.0000     -11.211172      -305.0715 
  11   2.0000     -11.210879      -305.0635 
  12   2.0000     -11.210014      -305.0400 
  13   2.0000     -11.209062      -305.0141 
  14   2.0000     -11.208507      -304.9990 
  15   2.0000     -11.208212      -304.9910 
  16   2.0000     -11.207989      -304.9849 
  17   2.0000     -11.207150      -304.9621 
  18   2.0000     -11.206554      -304.9458 
  19   2.0000     -11.206128      -304.9342 
  20   2.0000     -11.205303      -304.9118 
  21   2.0000     -11.204259      -304.8834 
  22   2.0000     -11.202941      -304.8475 
  23   2.0000     -11.202535      -304.8365 
  24   2.0000     -11.202217      -304.8278 
  25   2.0000     -11.202021      -304.8225 
  26   2.0000     -11.201342      -304.8040 
  27   2.0000     -11.197433      -304.6977 
  28   2.0000     -11.192640      -304.5672 
  29   2.0000     -11.189833      -304.4908 
  30   2.0000      -1.121782       -30.5252 
  31   2.0000      -1.111850       -30.2550 
  32   2.0000      -1.106223       -30.1019 
  33   2.0000      -1.105489       -30.0819 
  34   2.0000      -1.103325       -30.0230 
  35   2.0000      -1.101902       -29.9843 
  36   2.0000      -0.981045       -26.6956 
  37   2.0000      -0.974400       -26.5148 
  38   2.0000      -0.965872       -26.2827 
  39   2.0000      -0.965188       -26.2641 
  40   2.0000      -0.963519       -26.2187 
  41   2.0000      -0.961911       -26.1749 
  42   2.0000      -0.956642       -26.0316 
  43   2.0000      -0.955768       -26.0078 
  44   2.0000      -0.952407       -25.9163 
  45   2.0000      -0.950448       -25.8630 
  46   2.0000      -0.949500       -25.8372 
  47   2.0000      -0.947585       -25.7851 
  48   2.0000      -0.783456       -21.3189 
  49   2.0000      -0.778526       -21.1848 
  50   2.0000      -0.778330       -21.1794 
  51   2.0000      -0.774927       -21.0868 
  52   2.0000      -0.772095       -21.0098 
  53   2.0000      -0.769737       -20.9456 
  54   2.0000      -0.767949       -20.8969 
  55   2.0000      -0.766140       -20.8477 
  56   2.0000      -0.763204       -20.7678 
  57   2.0000      -0.762423       -20.7466 
  58   2.0000      -0.761332       -20.7169 
  59   2.0000      -0.748035       -20.3551 
  60   2.0000      -0.665275       -18.1031 
  61   2.0000      -0.662389       -18.0245 
  62   2.0000      -0.660117       -17.9627 
  63   2.0000      -0.659198       -17.9377 
  64   2.0000      -0.655758       -17.8441 
  65   2.0000      -0.647500       -17.6194 
  66   2.0000      -0.645669       -17.5695 
  67   2.0000      -0.638788       -17.3823 
  68   2.0000      -0.637490       -17.3470 
  69   2.0000      -0.631695       -17.1893 
  70   2.0000      -0.630276       -17.1507 
  71   2.0000      -0.626894       -17.0587 
  72   2.0000      -0.589817       -16.0497 
  73   2.0000      -0.584795       -15.9131 
  74   2.0000      -0.582060       -15.8387 
  75   2.0000      -0.580883       -15.8066 
  76   2.0000      -0.578400       -15.7391 
  77   2.0000      -0.574597       -15.6356 
  78   2.0000      -0.572599       -15.5812 
  79   2.0000      -0.569438       -15.4952 
  80   2.0000      -0.567761       -15.4496 
  81   2.0000      -0.566025       -15.4023 
  82   2.0000      -0.562391       -15.3034 
  83   2.0000      -0.559928       -15.2364 
  84   2.0000      -0.493760       -13.4359 
  85   2.0000      -0.488082       -13.2814 
  86   2.0000      -0.486843       -13.2477 
  87   2.0000      -0.484330       -13.1793 
  88   2.0000      -0.480568       -13.0769 
  89   2.0000      -0.480056       -13.0630 
  90   2.0000      -0.477556       -12.9950 
  91   2.0000      -0.476671       -12.9709 
  92   2.0000      -0.475742       -12.9456 
  93   2.0000      -0.475522       -12.9396 
  94   2.0000      -0.473889       -12.8952 
  95   2.0000      -0.473216       -12.8769 
  96   2.0000      -0.472323       -12.8526 
  97   2.0000      -0.469232       -12.7684 
  98   2.0000      -0.466767       -12.7014 
  99   2.0000      -0.466136       -12.6842 
 100   2.0000      -0.461332       -12.5535 
 101   2.0000      -0.460078       -12.5194 
 102   2.0000      -0.458840       -12.4857 
 103   2.0000      -0.457715       -12.4551 
 104   2.0000      -0.455814       -12.4033 
 105   2.0000      -0.454367       -12.3640 
 106   2.0000      -0.453479       -12.3398 
 107   2.0000      -0.452627       -12.3166 
 108   2.0000      -0.446394       -12.1470 
 109   2.0000      -0.445092       -12.1116 
 110   2.0000      -0.443540       -12.0693 
 111   2.0000      -0.440556       -11.9881 
 112   2.0000      -0.439723       -11.9655 
 113   2.0000      -0.438218       -11.9245 
 114   2.0000      -0.437777       -11.9125 
 115   2.0000      -0.436307       -11.8725 
 116   2.0000      -0.434399       -11.8206 
 117   2.0000      -0.434059       -11.8113 
 118   2.0000      -0.431431       -11.7398 
 119   2.0000      -0.428784       -11.6678 
 120   0.0000       0.099577         2.7096 
 121   0.0000       0.113638         3.0923 
 122   0.0000       0.125263         3.4086 
 123   0.0000       0.130097         3.5401 
 124   0.0000       0.137793         3.7495 
 125   0.0000       0.142716         3.8835 
 126   0.0000       0.148748         4.0476 
 127   0.0000       0.149802         4.0763 
 128   0.0000       0.153972         4.1898 
 129   0.0000       0.157230         4.2785 
 130   0.0000       0.159300         4.3348 
 131   0.0000       0.166226         4.5232 
 132   0.0000       0.167906         4.5690 
 133   0.0000       0.173470         4.7204 
 134   0.0000       0.173582         4.7234 
 135   0.0000       0.176437         4.8011 
 136   0.0000       0.179002         4.8709 
 137   0.0000       0.182082         4.9547 
 138   0.0000       0.185978         5.0607 
 139   0.0000       0.189239         5.1494 
 140   0.0000       0.189837         5.1657 
 141   0.0000       0.191201         5.2029 
 142   0.0000       0.193015         5.2522 
 143   0.0000       0.194782         5.3003 
 144   0.0000       0.198239         5.3943 
 145   0.0000       0.198958         5.4139 
 146   0.0000       0.201366         5.4794 
 147   0.0000       0.203595         5.5401 
 148   0.0000       0.207723         5.6524 
 149   0.0000       0.210499         5.7280 
 150   0.0000       0.215012         5.8508 
 151   0.0000       0.216511         5.8916 
 152   0.0000       0.218429         5.9438 
 153   0.0000       0.221329         6.0227 
 154   0.0000       0.227005         6.1771 
 155   0.0000       0.233340         6.3495 
 156   0.0000       0.234131         6.3710 
 157   0.0000       0.236765         6.4427 
 158   0.0000       0.239983         6.5303 
 159   0.0000       0.244512         6.6535 
 160   0.0000       0.248826         6.7709 
 161   0.0000       0.249802         6.7975 
 162   0.0000       0.252128         6.8608 
 163   0.0000       0.256378         6.9764 
 164   0.0000       0.258612         7.0372 
 165   0.0000       0.261453         7.1145 
 166   0.0000       0.264764         7.2046 
 167   0.0000       0.268056         7.2942 
 168   0.0000       0.269982         7.3466 
 169   0.0000       0.273198         7.4341 
 170   0.0000       0.274096         7.4585 
 171   0.0000       0.275717         7.5026 
 172   0.0000       0.276676         7.5287 
 173   0.0000       0.282111         7.6766 
 174   0.0000       0.283731         7.7207 
 175   0.0000       0.286062         7.7842 
 176   0.0000       0.288508         7.8507 
 177   0.0000       0.289527         7.8784 
 178   0.0000       0.292322         7.9545 
 179   0.0000       0.296349         8.0641 
 180   0.0000       0.297634         8.0990 
 181   0.0000       0.299478         8.1492 
 182   0.0000       0.300548         8.1783 
 183   0.0000       0.302716         8.2373 
 184   0.0000       0.305963         8.3257 
 185   0.0000       0.308351         8.3906 
 186   0.0000       0.308820         8.4034 
 187   0.0000       0.311414         8.4740 
 188   0.0000       0.312803         8.5118 
 189   0.0000       0.316810         8.6208 
 190   0.0000       0.321102         8.7376 
 191   0.0000       0.323974         8.8158 
 192   0.0000       0.326022         8.8715 
 193   0.0000       0.327906         8.9228 
 194   0.0000       0.328645         8.9429 
 195   0.0000       0.333680         9.0799 
 196   0.0000       0.334658         9.1065 
 197   0.0000       0.337989         9.1971 
 198   0.0000       0.342552         9.3213 
 199   0.0000       0.345667         9.4061 
 200   0.0000       0.348331         9.4786 
 201   0.0000       0.350750         9.5444 
 202   0.0000       0.354837         9.6556 
 203   0.0000       0.355613         9.6767 
 204   0.0000       0.357277         9.7220 
 205   0.0000       0.364349         9.9144 
 206   0.0000       0.365197         9.9375 
 207   0.0000       0.368924        10.0389 
 208   0.0000       0.372696        10.1416 
 209   0.0000       0.374588        10.1930 
 210   0.0000       0.376321        10.2402 
 211   0.0000       0.378944        10.3116 
 212   0.0000       0.383134        10.4256 
 213   0.0000       0.386747        10.5239 
 214   0.0000       0.390352        10.6220 
 215   0.0000       0.392106        10.6698 
 216   0.0000       0.395155        10.7527 
 217   0.0000       0.399374        10.8675 
 218   0.0000       0.404228        10.9996 
 219   0.0000       0.408834        11.1249 
 220   0.0000       0.411386        11.1944 
 221   0.0000       0.414222        11.2716 
 222   0.0000       0.419012        11.4019 
 223   0.0000       0.420168        11.4333 
 224   0.0000       0.423081        11.5126 
 225   0.0000       0.428185        11.6515 
 226   0.0000       0.430768        11.7218 
 227   0.0000       0.437078        11.8935 
 228   0.0000       0.442063        12.0291 
 229   0.0000       0.444943        12.1075 
 230   0.0000       0.445886        12.1332 
 231   0.0000       0.454822        12.3763 
 232   0.0000       0.457833        12.4583 
 233   0.0000       0.461692        12.5633 
 234   0.0000       0.464591        12.6422 
 235   0.0000       0.467325        12.7165 
 236   0.0000       0.475202        12.9309 
 237   0.0000       0.481379        13.0990 
 238   0.0000       0.482098        13.1185 
 239   0.0000       0.484870        13.1940 
 240   0.0000       0.485273        13.2049 
 241   0.0000       0.489611        13.3230 
 242   0.0000       0.491390        13.3714 
 243   0.0000       0.491965        13.3871 
 244   0.0000       0.500012        13.6060 
 245   0.0000       0.507230        13.8024 
 246   0.0000       0.509453        13.8629 
 247   0.0000       0.512625        13.9492 
 248   0.0000       0.516748        14.0614 
 249   0.0000       0.517604        14.0847 
 250   0.0000       0.521150        14.1812 
 251   0.0000       0.523174        14.2363 
 252   0.0000       0.526628        14.3303 
 253   0.0000       0.529376        14.4051 
 254   0.0000       0.531123        14.4526 
 255   0.0000       0.532242        14.4830 
 256   0.0000       0.535845        14.5811 
 257   0.0000       0.537429        14.6242 
 258   0.0000       0.540463        14.7067 
 259   0.0000       0.546095        14.8600 
 260   0.0000       0.547860        14.9080 
 261   0.0000       0.549665        14.9571 
 262   0.0000       0.552892        15.0449 
 263   0.0000       0.556264        15.1367 
 264   0.0000       0.557820        15.1790 
 265   0.0000       0.561630        15.2827 
 266   0.0000       0.563413        15.3313 
 267   0.0000       0.567879        15.4528 
 268   0.0000       0.568850        15.4792 
 269   0.0000       0.572760        15.5856 
 270   0.0000       0.574165        15.6238 
 271   0.0000       0.575946        15.6723 
 272   0.0000       0.578777        15.7493 
 273   0.0000       0.580169        15.7872 
 274   0.0000       0.581682        15.8284 
 275   0.0000       0.582053        15.8385 
 276   0.0000       0.584925        15.9166 
 277   0.0000       0.586391        15.9565 
 278   0.0000       0.587321        15.9818 
 279   0.0000       0.590313        16.0632 
 280   0.0000       0.592490        16.1225 
 281   0.0000       0.594213        16.1694 
 282   0.0000       0.596590        16.2340 
 283   0.0000       0.597466        16.2579 
 284   0.0000       0.599167        16.3042 
 285   0.0000       0.600598        16.3431 
 286   0.0000       0.603376        16.4187 
 287   0.0000       0.604989        16.4626 
 288   0.0000       0.605666        16.4810 
 289   0.0000       0.608008        16.5447 
 290   0.0000       0.608317        16.5531 
 291   0.0000       0.612278        16.6609 
 292   0.0000       0.614469        16.7206 
 293   0.0000       0.616149        16.7663 
 294   0.0000       0.619200        16.8493 
 295   0.0000       0.621119        16.9015 
 296   0.0000       0.622171        16.9301 
 297   0.0000       0.623501        16.9663 
 298   0.0000       0.625347        17.0165 
 299   0.0000       0.628228        17.0949 
 300   0.0000       0.632468        17.2103 
 301   0.0000       0.633814        17.2469 
 302   0.0000       0.636273        17.3139 
 303   0.0000       0.638175        17.3656 
 304   0.0000       0.640192        17.4205 
 305   0.0000       0.641449        17.4547 
 306   0.0000       0.644849        17.5472 
 307   0.0000       0.647901        17.6303 
 308   0.0000       0.650050        17.6888 
 309   0.0000       0.653418        17.7804 
 310   0.0000       0.654789        17.8177 
 311   0.0000       0.658599        17.9214 
 312   0.0000       0.662296        18.0220 
 313   0.0000       0.665182        18.1005 
 314   0.0000       0.666695        18.1417 
 315   0.0000       0.669914        18.2293 
 316   0.0000       0.673065        18.3150 
 317   0.0000       0.676126        18.3983 
 318   0.0000       0.680076        18.5058 
 319   0.0000       0.683442        18.5974 
 320   0.0000       0.684750        18.6330 
 321   0.0000       0.687377        18.7045 
 322   0.0000       0.693436        18.8693 
 323   0.0000       0.694550        18.8997 
 324   0.0000       0.698210        18.9992 
 325   0.0000       0.699354        19.0304 
 326   0.0000       0.701554        19.0903 
 327   0.0000       0.705038        19.1851 
 328   0.0000       0.707516        19.2525 
 329   0.0000       0.710298        19.3282 
 330   0.0000       0.713480        19.4148 
 331   0.0000       0.714248        19.4357 
 332   0.0000       0.717732        19.5305 
 333   0.0000       0.719134        19.5686 
 334   0.0000       0.721587        19.6354 
 335   0.0000       0.724452        19.7133 
 336   0.0000       0.726845        19.7785 
 337   0.0000       0.730235        19.8707 
 338   0.0000       0.735357        20.0101 
 339   0.0000       0.735897        20.0248 
 340   0.0000       0.738732        20.1019 
 341   0.0000       0.739124        20.1126 
 342   0.0000       0.744643        20.2628 
 343   0.0000       0.745000        20.2725 
 344   0.0000       0.751321        20.4445 
 345   0.0000       0.753424        20.5017 
 346   0.0000       0.760326        20.6895 
 347   0.0000       0.761946        20.7336 
 348   0.0000       0.768658        20.9163 
 349   0.0000       0.769787        20.9470 
 350   0.0000       0.772752        21.0276 
 351   0.0000       0.778688        21.1892 
 352   0.0000       0.780681        21.2434 
 353   0.0000       0.788551        21.4576 
 354   0.0000       0.791435        21.5360 
 355   0.0000       0.794722        21.6255 
 356   0.0000       0.796263        21.6674 
 357   0.0000       0.801367        21.8063 
 358   0.0000       0.805932        21.9305 
 359   0.0000       0.813964        22.1491 
 360   0.0000       0.818245        22.2656 
 361   0.0000       0.822922        22.3928 
 362   0.0000       0.828934        22.5564 
 363   0.0000       0.831513        22.6266 
 364   0.0000       0.839688        22.8491 
 365   0.0000       0.842211        22.9177 
 366   0.0000       0.849451        23.1147 
 367   0.0000       0.850793        23.1512 
 368   0.0000       0.854585        23.2544 
 369   0.0000       0.860721        23.4214 
 370   0.0000       0.865177        23.5427 
 371   0.0000       0.867399        23.6031 
 372   0.0000       0.870130        23.6775 
 373   0.0000       0.872515        23.7423 
 374   0.0000       0.878990        23.9185 
 375   0.0000       0.882259        24.0075 
 376   0.0000       0.885813        24.1042 
 377   0.0000       0.892284        24.2803 
 378   0.0000       0.897924        24.4338 
 379   0.0000       0.907397        24.6915 
 380   0.0000       0.910915        24.7872 
 381   0.0000       0.913307        24.8524 
 382   0.0000       0.916395        24.9364 
 383   0.0000       0.922373        25.0991 
 384   0.0000       0.930192        25.3118 
 385   0.0000       0.935370        25.4527 
 386   0.0000       0.941133        25.6095 
 387   0.0000       0.954490        25.9730 
 388   0.0000       0.958041        26.0696 
 389   0.0000       0.960354        26.1326 
 390   0.0000       0.968847        26.3637 
 391   0.0000       0.974039        26.5049 
 392   0.0000       0.986270        26.8378 
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 847   0.0000       3.101023        84.3831 
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 1053   0.0000       4.003440       108.9392 
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 1055   0.0000       4.009729       109.1103 
 1056   0.0000       4.020327       109.3987 
 1057   0.0000       4.020438       109.4017 
 1058   0.0000       4.027783       109.6015 
 1059   0.0000       4.036755       109.8457 
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 1063   0.0000       4.057238       110.4030 
 1064   0.0000       4.067072       110.6707 
 1065   0.0000       4.072160       110.8091 
 1066   0.0000       4.079801       111.0170 
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 1069   0.0000       4.106992       111.7569 
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 1077   0.0000       4.156461       113.1031 
 1078   0.0000       4.157425       113.1293 
 1079   0.0000       4.163250       113.2878 
 1080   0.0000       4.166056       113.3641 
 1081   0.0000       4.168080       113.4192 
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 1083   0.0000       4.176425       113.6463 
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 1085   0.0000       4.185550       113.8946 
 1086   0.0000       4.189473       114.0013 
 1087   0.0000       4.205290       114.4318 
 1088   0.0000       4.206705       114.4703 
 1089   0.0000       4.212497       114.6279 
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 1091   0.0000       4.220347       114.8415 
 1092   0.0000       4.221322       114.8680 
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 1098   0.0000       4.247024       115.5674 
 1099   0.0000       4.250805       115.6703 
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 1118   0.0000       4.344212       118.2120 
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 1123   0.0000       4.373347       119.0048 
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 1125   0.0000       4.377908       119.1289 
 1126   0.0000       4.380794       119.2075 
 1127   0.0000       4.387041       119.3774 
 1128   0.0000       4.388107       119.4065 
 1129   0.0000       4.389226       119.4369 
 1130   0.0000       4.400403       119.7411 
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 1133   0.0000       4.414549       120.1260 
 1134   0.0000       4.420279       120.2819 
 1135   0.0000       4.425170       120.4150 
 1136   0.0000       4.434882       120.6793 
 1137   0.0000       4.442078       120.8751 
 1138   0.0000       4.447767       121.0299 
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 1140   0.0000       4.474811       121.7658 
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 1148   0.0000       4.513316       122.8136 
 1149   0.0000       4.524149       123.1084 
 1150   0.0000       4.529940       123.2659 
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 1158   0.0000       4.580569       124.6436 
 1159   0.0000       4.597361       125.1005 
 1160   0.0000       4.602398       125.2376 
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 1167   0.0000       4.641621       126.3049 
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 1178   0.0000       4.716047       128.3302 
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 1180   0.0000       4.724061       128.5482 
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 1183   0.0000       4.741153       129.0133 
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 1185   0.0000       4.775002       129.9344 
 1186   0.0000       4.779825       130.0657 
 1187   0.0000       4.784506       130.1930 
 1188   0.0000       4.786365       130.2436 
 1189   0.0000       4.792538       130.4116 
 1190   0.0000       4.793526       130.4385 
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 1197   0.0000       4.843846       131.8077 
 1198   0.0000       4.864723       132.3758 
 1199   0.0000       4.882783       132.8673 
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 1202   0.0000       4.901058       133.3646 
 1203   0.0000       4.907855       133.5495 
 1204   0.0000       4.934243       134.2676 
 1205   0.0000       4.956731       134.8795 
 1206   0.0000       4.963187       135.0552 
 1207   0.0000       4.984249       135.6283 
 1208   0.0000       5.038333       137.1000 
 1209   0.0000       5.051506       137.4585 
 1210   0.0000       5.055642       137.5710 
 1211   0.0000       5.072751       138.0366 
 1212   0.0000       5.074556       138.0857 
 1213   0.0000       5.075271       138.1051 
 1214   0.0000       5.082500       138.3019 
 1215   0.0000       5.101556       138.8204 
 1216   0.0000       5.106099       138.9440 
 1217   0.0000       5.111482       139.0905 
 1218   0.0000       5.116949       139.2393 
 1219   0.0000       5.134182       139.7082 
 1220   0.0000       5.149565       140.1268 
 1221   0.0000       5.151124       140.1692 
 1222   0.0000       5.154499       140.2610 
 1223   0.0000       5.177283       140.8810 
 1224   0.0000       5.198519       141.4589 
 1225   0.0000       5.213884       141.8770 
 1226   0.0000       5.220085       142.0457 
 1227   0.0000       5.229593       142.3045 
 1228   0.0000       5.233812       142.4193 
 1229   0.0000       5.238109       142.5362 
 1230   0.0000       5.244448       142.7087 
 1231   0.0000       5.246838       142.7737 
 1232   0.0000       5.259951       143.1305 
 1233   0.0000       5.261558       143.1743 
 1234   0.0000       5.267752       143.3428 
 1235   0.0000       5.272872       143.4821 
 1236   0.0000       5.273805       143.5075 
 1237   0.0000       5.280864       143.6996 
 1238   0.0000       5.293303       144.0381 
 1239   0.0000       5.299211       144.1989 
 1240   0.0000       5.311044       144.5209 
 1241   0.0000       5.317257       144.6899 
 1242   0.0000       5.337410       145.2383 
 1243   0.0000       5.348842       145.5494 
 1244   0.0000       5.363655       145.9525 
 1245   0.0000       5.370142       146.1290 
 1246   0.0000       5.384497       146.5196 
 1247   0.0000       5.385633       146.5505 
 1248   0.0000       5.389382       146.6525 
 1249   0.0000       5.395392       146.8161 
 1250   0.0000       5.401194       146.9740 
 1251   0.0000       5.411264       147.2480 
 1252   0.0000       5.414470       147.3352 
 1253   0.0000       5.418690       147.4501 
 1254   0.0000       5.422386       147.5506 
 1255   0.0000       5.435082       147.8961 
 1256   0.0000       5.443117       148.1147 
 1257   0.0000       5.458180       148.5246 
 1258   0.0000       5.479180       149.0961 
 1259   0.0000       5.486725       149.3014 
 1260   0.0000      23.273448       633.3027 
 1261   0.0000      23.320944       634.5951 
 1262   0.0000      23.325835       634.7282 
 1263   0.0000      23.338136       635.0630 
 1264   0.0000      23.368206       635.8812 
 1265   0.0000      23.377175       636.1253 
 1266   0.0000      23.494029       639.3050 
 1267   0.0000      23.552822       640.9049 
 1268   0.0000      23.581799       641.6934 
 1269   0.0000      23.586342       641.8170 
 1270   0.0000      23.595831       642.0752 
 1271   0.0000      23.605559       642.3399 
 1272   0.0000      23.616211       642.6298 
 1273   0.0000      23.627065       642.9251 
 1274   0.0000      23.630557       643.0202 
 1275   0.0000      23.642682       643.3501 
 1276   0.0000      23.648479       643.5078 
 1277   0.0000      23.655132       643.6889 
 1278   0.0000      23.665029       643.9582 
 1279   0.0000      23.671707       644.1399 
 1280   0.0000      23.701113       644.9401 
 1281   0.0000      23.702176       644.9690 
 1282   0.0000      23.704408       645.0297 
 1283   0.0000      23.707460       645.1128 
 1284   0.0000      23.728296       645.6798 
 1285   0.0000      23.742399       646.0635 
 1286   0.0000      23.756039       646.4347 
 1287   0.0000      23.764611       646.6679 
 1288   0.0000      23.791657       647.4039 
 1289   0.0000      23.937029       651.3597 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.146504
   1 C :   -0.150215
   2 C :   -0.127294
   3 C :   -0.144798
   4 C :   -0.219185
   5 H :    0.074291
   6 H :    0.087790
   7 H :    0.086699
   8 H :    0.072784
   9 H :    0.080960
  10 H :    0.085576
  11 H :    0.076773
  12 H :    0.077923
  13 H :    0.079148
  14 H :    0.071635
  15 C :   -0.162409
  16 C :   -0.193946
  17 C :   -0.104906
  18 C :   -0.145018
  19 C :   -0.183165
  20 H :    0.083945
  21 H :    0.091342
  22 H :    0.080616
  23 H :    0.086632
  24 H :    0.075314
  25 H :    0.086829
  26 H :    0.087313
  27 H :    0.035909
  28 H :    0.086962
  29 H :    0.074563
  30 C :   -0.129999
  31 C :   -0.195719
  32 C :   -0.248932
  33 C :   -0.006000
  34 C :   -0.228293
  35 H :    0.079581
  36 H :    0.099166
  37 H :    0.084544
  38 H :    0.079471
  39 H :    0.093966
  40 H :    0.090523
  41 H :    0.036286
  42 H :    0.084955
  43 H :    0.092695
  44 H :    0.064643
  45 C :   -0.146042
  46 C :   -0.174092
  47 C :   -0.151679
  48 C :   -0.174878
  49 C :   -0.148194
  50 H :    0.086407
  51 H :    0.078071
  52 H :    0.086009
  53 H :    0.076484
  54 H :    0.075742
  55 H :    0.083385
  56 H :    0.070227
  57 H :    0.074871
  58 H :    0.078345
  59 H :    0.086141
  60 C :   -0.171611
  61 C :   -0.167590
  62 C :   -0.129072
  63 C :   -0.218390
  64 C :   -0.132884
  65 H :    0.068229
  66 H :    0.091132
  67 H :    0.068237
  68 H :    0.076496
  69 H :    0.083223
  70 H :    0.075945
  71 H :    0.101924
  72 H :    0.081449
  73 H :    0.080333
  74 H :    0.091987
  75 C :   -0.176233
  76 C :   -0.072890
  77 C :   -0.163802
  78 C :   -0.168424
  79 C :   -0.175860
  80 H :    0.081514
  81 H :    0.086923
  82 H :    0.015967
  83 H :    0.082286
  84 H :    0.063887
  85 H :    0.092784
  86 H :    0.077015
  87 H :    0.093215
  88 H :    0.084619
  89 H :    0.076344
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.264887
   1 C :   -0.244997
   2 C :   -0.237813
   3 C :   -0.227417
   4 C :   -0.267770
   5 H :    0.127299
   6 H :    0.125027
   7 H :    0.122029
   8 H :    0.128674
   9 H :    0.125153
  10 H :    0.123286
  11 H :    0.126654
  12 H :    0.118974
  13 H :    0.114040
  14 H :    0.120911
  15 C :   -0.220379
  16 C :   -0.234919
  17 C :   -0.247559
  18 C :   -0.247651
  19 C :   -0.255646
  20 H :    0.124579
  21 H :    0.111984
  22 H :    0.123389
  23 H :    0.117400
  24 H :    0.123801
  25 H :    0.121519
  26 H :    0.122033
  27 H :    0.122048
  28 H :    0.114819
  29 H :    0.120589
  30 C :   -0.238697
  31 C :   -0.249713
  32 C :   -0.234668
  33 C :   -0.239823
  34 C :   -0.240909
  35 H :    0.124288
  36 H :    0.127571
  37 H :    0.119774
  38 H :    0.126587
  39 H :    0.113962
  40 H :    0.117948
  41 H :    0.123951
  42 H :    0.114186
  43 H :    0.128133
  44 H :    0.117463
  45 C :   -0.232992
  46 C :   -0.239740
  47 C :   -0.247476
  48 C :   -0.242847
  49 C :   -0.212672
  50 H :    0.126199
  51 H :    0.112435
  52 H :    0.116458
  53 H :    0.126369
  54 H :    0.113006
  55 H :    0.122517
  56 H :    0.113305
  57 H :    0.117413
  58 H :    0.125140
  59 H :    0.102518
  60 C :   -0.260232
  61 C :   -0.277946
  62 C :   -0.233470
  63 C :   -0.216896
  64 C :   -0.219400
  65 H :    0.129764
  66 H :    0.125479
  67 H :    0.122197
  68 H :    0.131037
  69 H :    0.122757
  70 H :    0.118742
  71 H :    0.115571
  72 H :    0.116777
  73 H :    0.114429
  74 H :    0.112344
  75 C :   -0.237489
  76 C :   -0.229144
  77 C :   -0.249590
  78 C :   -0.243173
  79 C :   -0.239770
  80 H :    0.122324
  81 H :    0.118725
  82 H :    0.118720
  83 H :    0.128223
  84 H :    0.116822
  85 H :    0.117260
  86 H :    0.123942
  87 H :    0.118960
  88 H :    0.119221
  89 H :    0.118959

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.741360  s :     2.741360
      pz      :     1.003434  p :     3.026000
      px      :     1.018215
      py      :     1.004351
      dz2     :     0.090899  d :     0.448590
      dxz     :     0.108818
      dyz     :     0.077808
      dx2y2   :     0.081762
      dxy     :     0.089302
      f0      :     0.005774  f :     0.048938
      f+1     :     0.006277
      f-1     :     0.009427
      f+2     :     0.008980
      f-2     :     0.005869
      f+3     :     0.007619
      f-3     :     0.004992
  1 C s       :     2.769469  s :     2.769469
      pz      :     1.002657  p :     3.014103
      px      :     0.994452
      py      :     1.016994
      dz2     :     0.093184  d :     0.417219
      dxz     :     0.047071
      dyz     :     0.113496
      dx2y2   :     0.099432
      dxy     :     0.064035
      f0      :     0.006505  f :     0.044206
      f+1     :     0.005635
      f-1     :     0.008084
      f+2     :     0.005665
      f-2     :     0.005262
      f+3     :     0.008716
      f-3     :     0.004340
  2 C s       :     2.775883  s :     2.775883
      pz      :     0.999362  p :     3.022898
      px      :     1.000353
      py      :     1.023184
      dz2     :     0.093567  d :     0.397179
      dxz     :     0.051262
      dyz     :     0.065182
      dx2y2   :     0.080954
      dxy     :     0.106214
      f0      :     0.004911  f :     0.041853
      f+1     :     0.005238
      f-1     :     0.003557
      f+2     :     0.009086
      f-2     :     0.005299
      f+3     :     0.005966
      f-3     :     0.007797
  3 C s       :     2.786814  s :     2.786814
      pz      :     1.009029  p :     3.015280
      px      :     1.003118
      py      :     1.003133
      dz2     :     0.071102  d :     0.386843
      dxz     :     0.091051
      dyz     :     0.076337
      dx2y2   :     0.107746
      dxy     :     0.040607
      f0      :     0.008086  f :     0.038480
      f+1     :     0.003926
      f-1     :     0.004350
      f+2     :     0.005455
      f-2     :     0.006618
      f+3     :     0.005386
      f-3     :     0.004658
  4 C s       :     2.744513  s :     2.744513
      pz      :     1.002148  p :     3.041049
      px      :     1.014363
      py      :     1.024539
      dz2     :     0.087867  d :     0.433601
      dxz     :     0.067144
      dyz     :     0.105564
      dx2y2   :     0.095904
      dxy     :     0.077122
      f0      :     0.004928  f :     0.048607
      f+1     :     0.006372
      f-1     :     0.009102
      f+2     :     0.004632
      f-2     :     0.009586
      f+3     :     0.004466
      f-3     :     0.009522
  5 H s       :     0.808966  s :     0.808966
      pz      :     0.024978  p :     0.063735
      px      :     0.022946
      py      :     0.015812
  6 H s       :     0.815839  s :     0.815839
      pz      :     0.012822  p :     0.059134
      px      :     0.018196
      py      :     0.028115
  7 H s       :     0.821170  s :     0.821170
      pz      :     0.025842  p :     0.056801
      px      :     0.013009
      py      :     0.017949
  8 H s       :     0.819764  s :     0.819764
      pz      :     0.010844  p :     0.051563
      px      :     0.029974
      py      :     0.010745
  9 H s       :     0.817916  s :     0.817916
      pz      :     0.031826  p :     0.056931
      px      :     0.013031
      py      :     0.012073
 10 H s       :     0.818749  s :     0.818749
      pz      :     0.013463  p :     0.057965
      px      :     0.026018
      py      :     0.018483
 11 H s       :     0.818631  s :     0.818631
      pz      :     0.014293  p :     0.054716
      px      :     0.029094
      py      :     0.011329
 12 H s       :     0.822954  s :     0.822954
      pz      :     0.015966  p :     0.058072
      px      :     0.012253
      py      :     0.029853
 13 H s       :     0.821489  s :     0.821489
      pz      :     0.014864  p :     0.064470
      px      :     0.032560
      py      :     0.017046
 14 H s       :     0.816771  s :     0.816771
      pz      :     0.027563  p :     0.062317
      px      :     0.018075
      py      :     0.016679
 15 C s       :     2.795904  s :     2.795904
      pz      :     1.011163  p :     3.027263
      px      :     1.001614
      py      :     1.014486
      dz2     :     0.085536  d :     0.360323
      dxz     :     0.087604
      dyz     :     0.034310
      dx2y2   :     0.080076
      dxy     :     0.072797
      f0      :     0.003255  f :     0.036888
      f+1     :     0.006478
      f-1     :     0.004607
      f+2     :     0.004495
      f-2     :     0.008018
      f+3     :     0.006151
      f-3     :     0.003883
 16 C s       :     2.785537  s :     2.785537
      pz      :     1.017190  p :     3.022659
      px      :     0.998234
      py      :     1.007235
      dz2     :     0.080891  d :     0.387722
      dxz     :     0.071695
      dyz     :     0.081613
      dx2y2   :     0.056648
      dxy     :     0.096876
      f0      :     0.005507  f :     0.039001
      f+1     :     0.004913
      f-1     :     0.006529
      f+2     :     0.004332
      f-2     :     0.006315
      f+3     :     0.004531
      f-3     :     0.006873
 17 C s       :     2.756395  s :     2.756395
      pz      :     1.014965  p :     3.035882
      px      :     1.010708
      py      :     1.010209
      dz2     :     0.073559  d :     0.410718
      dxz     :     0.111151
      dyz     :     0.056613
      dx2y2   :     0.105847
      dxy     :     0.063548
      f0      :     0.004813  f :     0.044565
      f+1     :     0.007935
      f-1     :     0.005171
      f+2     :     0.006339
      f-2     :     0.006614
      f+3     :     0.005654
      f-3     :     0.008039
 18 C s       :     2.770142  s :     2.770142
      pz      :     1.007006  p :     3.020633
      px      :     1.004177
      py      :     1.009450
      dz2     :     0.106024  d :     0.413784
      dxz     :     0.057092
      dyz     :     0.053506
      dx2y2   :     0.081710
      dxy     :     0.115452
      f0      :     0.005592  f :     0.043092
      f+1     :     0.003132
      f-1     :     0.004239
      f+2     :     0.008182
      f-2     :     0.007642
      f+3     :     0.007801
      f-3     :     0.006504
 19 C s       :     2.769355  s :     2.769355
      pz      :     1.019123  p :     3.032177
      px      :     0.997411
      py      :     1.015643
      dz2     :     0.065965  d :     0.412511
      dxz     :     0.076641
      dyz     :     0.106415
      dx2y2   :     0.107915
      dxy     :     0.055575
      f0      :     0.007240  f :     0.041603
      f+1     :     0.004084
      f-1     :     0.006057
      f+2     :     0.006384
      f-2     :     0.005318
      f+3     :     0.007277
      f-3     :     0.005242
 20 H s       :     0.822676  s :     0.822676
      pz      :     0.026105  p :     0.052745
      px      :     0.015349
      py      :     0.011291
 21 H s       :     0.823151  s :     0.823151
      pz      :     0.014051  p :     0.064865
      px      :     0.015973
      py      :     0.034841
 22 H s       :     0.819312  s :     0.819312
      pz      :     0.014557  p :     0.057299
      px      :     0.023693
      py      :     0.019048
 23 H s       :     0.824176  s :     0.824176
      pz      :     0.029433  p :     0.058424
      px      :     0.014115
      py      :     0.014875
 24 H s       :     0.812742  s :     0.812742
      pz      :     0.026544  p :     0.063458
      px      :     0.022040
      py      :     0.014874
 25 H s       :     0.816475  s :     0.816475
      pz      :     0.015056  p :     0.062006
      px      :     0.013793
      py      :     0.033156
 26 H s       :     0.821070  s :     0.821070
      pz      :     0.033286  p :     0.056897
      px      :     0.012122
      py      :     0.011490
 27 H s       :     0.823388  s :     0.823388
      pz      :     0.013407  p :     0.054564
      px      :     0.019737
      py      :     0.021420
 28 H s       :     0.823500  s :     0.823500
      pz      :     0.021496  p :     0.061681
      px      :     0.014397
      py      :     0.025787
 29 H s       :     0.822015  s :     0.822015
      pz      :     0.015747  p :     0.057397
      px      :     0.029054
      py      :     0.012595
 30 C s       :     2.785264  s :     2.785264
      pz      :     1.008779  p :     3.033096
      px      :     1.015850
      py      :     1.008467
      dz2     :     0.084391  d :     0.382242
      dxz     :     0.070998
      dyz     :     0.098570
      dx2y2   :     0.082832
      dxy     :     0.045451
      f0      :     0.007779  f :     0.038094
      f+1     :     0.004814
      f-1     :     0.005464
      f+2     :     0.005594
      f-2     :     0.008073
      f+3     :     0.004029
      f-3     :     0.002342
 31 C s       :     2.785784  s :     2.785784
      pz      :     1.003079  p :     3.023284
      px      :     1.013770
      py      :     1.006435
      dz2     :     0.062002  d :     0.402304
      dxz     :     0.104446
      dyz     :     0.099337
      dx2y2   :     0.054985
      dxy     :     0.081534
      f0      :     0.006414  f :     0.038342
      f+1     :     0.006395
      f-1     :     0.004895
      f+2     :     0.004956
      f-2     :     0.006092
      f+3     :     0.006091
      f-3     :     0.003500
 32 C s       :     2.783037  s :     2.783037
      pz      :     1.013081  p :     3.031416
      px      :     1.001805
      py      :     1.016530
      dz2     :     0.074393  d :     0.382331
      dxz     :     0.068781
      dyz     :     0.091136
      dx2y2   :     0.059546
      dxy     :     0.088475
      f0      :     0.005463  f :     0.037884
      f+1     :     0.007197
      f-1     :     0.004315
      f+2     :     0.006669
      f-2     :     0.004607
      f+3     :     0.003535
      f-3     :     0.006098
 33 C s       :     2.769321  s :     2.769321
      pz      :     1.010853  p :     3.032806
      px      :     1.013353
      py      :     1.008600
      dz2     :     0.069414  d :     0.397168
      dxz     :     0.104987
      dyz     :     0.068524
      dx2y2   :     0.072121
      dxy     :     0.082123
      f0      :     0.006079  f :     0.040528
      f+1     :     0.004813
      f-1     :     0.006819
      f+2     :     0.007073
      f-2     :     0.005342
      f+3     :     0.006697
      f-3     :     0.003706
 34 C s       :     2.796811  s :     2.796811
      pz      :     0.998159  p :     3.020720
      px      :     1.011376
      py      :     1.011184
      dz2     :     0.076898  d :     0.385742
      dxz     :     0.068446
      dyz     :     0.093372
      dx2y2   :     0.059276
      dxy     :     0.087750
      f0      :     0.005154  f :     0.037637
      f+1     :     0.004909
      f-1     :     0.006488
      f+2     :     0.004319
      f-2     :     0.005947
      f+3     :     0.003842
      f-3     :     0.006979
 35 H s       :     0.815812  s :     0.815812
      pz      :     0.015436  p :     0.059900
      px      :     0.015463
      py      :     0.029002
 36 H s       :     0.819050  s :     0.819050
      pz      :     0.011821  p :     0.053378
      px      :     0.030700
      py      :     0.010857
 37 H s       :     0.818730  s :     0.818730
      pz      :     0.025199  p :     0.061495
      px      :     0.018942
      py      :     0.017355
 38 H s       :     0.824643  s :     0.824643
      pz      :     0.013797  p :     0.048771
      px      :     0.014195
      py      :     0.020778
 39 H s       :     0.822389  s :     0.822389
      pz      :     0.024683  p :     0.063649
      px      :     0.014048
      py      :     0.024918
 40 H s       :     0.825507  s :     0.825507
      pz      :     0.011720  p :     0.056544
      px      :     0.027497
      py      :     0.017327
 41 H s       :     0.817569  s :     0.817569
      pz      :     0.014202  p :     0.058480
      px      :     0.016545
      py      :     0.027733
 42 H s       :     0.818820  s :     0.818820
      pz      :     0.023899  p :     0.066994
      px      :     0.028441
      py      :     0.014654
 43 H s       :     0.824803  s :     0.824803
      pz      :     0.010709  p :     0.047064
      px      :     0.020841
      py      :     0.015515
 44 H s       :     0.824028  s :     0.824028
      pz      :     0.027357  p :     0.058510
      px      :     0.015910
      py      :     0.015242
 45 C s       :     2.777517  s :     2.777517
      pz      :     1.029252  p :     3.031463
      px      :     0.996553
      py      :     1.005658
      dz2     :     0.068911  d :     0.384668
      dxz     :     0.062184
      dyz     :     0.059423
      dx2y2   :     0.094695
      dxy     :     0.099456
      f0      :     0.006415  f :     0.039345
      f+1     :     0.002226
      f-1     :     0.003098
      f+2     :     0.005941
      f-2     :     0.005528
      f+3     :     0.009302
      f-3     :     0.006834
 46 C s       :     2.776940  s :     2.776940
      pz      :     1.017022  p :     3.025432
      px      :     1.005952
      py      :     1.002459
      dz2     :     0.042465  d :     0.396933
      dxz     :     0.080411
      dyz     :     0.088227
      dx2y2   :     0.091833
      dxy     :     0.093997
      f0      :     0.003033  f :     0.040435
      f+1     :     0.005516
      f-1     :     0.005258
      f+2     :     0.005105
      f-2     :     0.005047
      f+3     :     0.008519
      f-3     :     0.007957
 47 C s       :     2.767543  s :     2.767543
      pz      :     1.014808  p :     3.031713
      px      :     1.005591
      py      :     1.011314
      dz2     :     0.052106  d :     0.405352
      dxz     :     0.067957
      dyz     :     0.098593
      dx2y2   :     0.090433
      dxy     :     0.096262
      f0      :     0.004418  f :     0.042868
      f+1     :     0.004614
      f-1     :     0.004488
      f+2     :     0.004448
      f-2     :     0.006752
      f+3     :     0.007524
      f-3     :     0.010623
 48 C s       :     2.777765  s :     2.777765
      pz      :     1.021276  p :     3.024257
      px      :     0.997160
      py      :     1.005822
      dz2     :     0.070905  d :     0.400641
      dxz     :     0.060516
      dyz     :     0.067862
      dx2y2   :     0.112709
      dxy     :     0.088648
      f0      :     0.005941  f :     0.040185
      f+1     :     0.002076
      f-1     :     0.004111
      f+2     :     0.006901
      f-2     :     0.005096
      f+3     :     0.006832
      f-3     :     0.009227
 49 C s       :     2.784640  s :     2.784640
      pz      :     1.026604  p :     3.033049
      px      :     0.995422
      py      :     1.011024
      dz2     :     0.044102  d :     0.358029
      dxz     :     0.070180
      dyz     :     0.082450
      dx2y2   :     0.075784
      dxy     :     0.085513
      f0      :     0.002662  f :     0.036953
      f+1     :     0.006531
      f-1     :     0.004340
      f+2     :     0.003777
      f-2     :     0.004182
      f+3     :     0.008051
      f-3     :     0.007410
 50 H s       :     0.820359  s :     0.820359
      pz      :     0.017731  p :     0.053442
      px      :     0.022138
      py      :     0.013573
 51 H s       :     0.819926  s :     0.819926
      pz      :     0.035718  p :     0.067639
      px      :     0.016208
      py      :     0.015714
 52 H s       :     0.823014  s :     0.823014
      pz      :     0.026518  p :     0.060528
      px      :     0.014967
      py      :     0.019043
 53 H s       :     0.817516  s :     0.817516
      pz      :     0.024836  p :     0.056114
      px      :     0.018199
      py      :     0.013080
 54 H s       :     0.823965  s :     0.823965
      pz      :     0.023847  p :     0.063029
      px      :     0.018667
      py      :     0.020515
 55 H s       :     0.820485  s :     0.820485
      pz      :     0.029415  p :     0.056998
      px      :     0.011759
      py      :     0.015824
 56 H s       :     0.827258  s :     0.827258
      pz      :     0.018121  p :     0.059437
      px      :     0.028837
      py      :     0.012479
 57 H s       :     0.822980  s :     0.822980
      pz      :     0.032007  p :     0.059607
      px      :     0.014487
      py      :     0.013114
 58 H s       :     0.819194  s :     0.819194
      pz      :     0.025832  p :     0.055667
      px      :     0.016729
      py      :     0.013106
 59 H s       :     0.825497  s :     0.825497
      pz      :     0.029113  p :     0.071985
      px      :     0.016288
      py      :     0.026584
 60 C s       :     2.778576  s :     2.778576
      pz      :     1.002408  p :     3.021857
      px      :     1.012674
      py      :     1.006774
      dz2     :     0.045579  d :     0.417160
      dxz     :     0.110263
      dyz     :     0.087995
      dx2y2   :     0.076157
      dxy     :     0.097166
      f0      :     0.003075  f :     0.042639
      f+1     :     0.006714
      f-1     :     0.006994
      f+2     :     0.004266
      f-2     :     0.006102
      f+3     :     0.007134
      f-3     :     0.008353
 61 C s       :     2.770389  s :     2.770389
      pz      :     1.007245  p :     3.018067
      px      :     1.016231
      py      :     0.994591
      dz2     :     0.113262  d :     0.443020
      dxz     :     0.095556
      dyz     :     0.043355
      dx2y2   :     0.095478
      dxy     :     0.095369
      f0      :     0.003213  f :     0.046470
      f+1     :     0.008773
      f-1     :     0.004915
      f+2     :     0.006825
      f-2     :     0.008844
      f+3     :     0.008471
      f-3     :     0.005430
 62 C s       :     2.780925  s :     2.780925
      pz      :     1.015639  p :     3.028289
      px      :     1.012847
      py      :     0.999804
      dz2     :     0.050486  d :     0.385279
      dxz     :     0.090158
      dyz     :     0.096065
      dx2y2   :     0.094399
      dxy     :     0.054170
      f0      :     0.005353  f :     0.038976
      f+1     :     0.006559
      f-1     :     0.004779
      f+2     :     0.005847
      f-2     :     0.004805
      f+3     :     0.005842
      f-3     :     0.005790
 63 C s       :     2.806497  s :     2.806497
      pz      :     1.020994  p :     3.031504
      px      :     1.002534
      py      :     1.007976
      dz2     :     0.095544  d :     0.345200
      dxz     :     0.035413
      dyz     :     0.052721
      dx2y2   :     0.071053
      dxy     :     0.090468
      f0      :     0.004217  f :     0.033695
      f+1     :     0.002704
      f-1     :     0.004313
      f+2     :     0.006049
      f-2     :     0.005091
      f+3     :     0.005527
      f-3     :     0.005795
 64 C s       :     2.783510  s :     2.783510
      pz      :     1.027147  p :     3.033564
      px      :     0.996488
      py      :     1.009929
      dz2     :     0.042296  d :     0.367133
      dxz     :     0.071047
      dyz     :     0.094958
      dx2y2   :     0.079409
      dxy     :     0.079423
      f0      :     0.002746  f :     0.035192
      f+1     :     0.005848
      f-1     :     0.004717
      f+2     :     0.005133
      f-2     :     0.003993
      f+3     :     0.006160
      f-3     :     0.006596
 65 H s       :     0.820159  s :     0.820159
      pz      :     0.018017  p :     0.050078
      px      :     0.014752
      py      :     0.017309
 66 H s       :     0.815728  s :     0.815728
      pz      :     0.026220  p :     0.058793
      px      :     0.020262
      py      :     0.012311
 67 H s       :     0.821583  s :     0.821583
      pz      :     0.030258  p :     0.056220
      px      :     0.012893
      py      :     0.013068
 68 H s       :     0.819029  s :     0.819029
      pz      :     0.009307  p :     0.049934
      px      :     0.014244
      py      :     0.026382
 69 H s       :     0.819300  s :     0.819300
      pz      :     0.020899  p :     0.057943
      px      :     0.025339
      py      :     0.011706
 70 H s       :     0.816474  s :     0.816474
      pz      :     0.022207  p :     0.064784
      px      :     0.015279
      py      :     0.027299
 71 H s       :     0.826628  s :     0.826628
      pz      :     0.012422  p :     0.057802
      px      :     0.026863
      py      :     0.018517
 72 H s       :     0.824977  s :     0.824977
      pz      :     0.033148  p :     0.058246
      px      :     0.011857
      py      :     0.013241
 73 H s       :     0.820288  s :     0.820288
      pz      :     0.023987  p :     0.065283
      px      :     0.014945
      py      :     0.026351
 74 H s       :     0.824034  s :     0.824034
      pz      :     0.029401  p :     0.063623
      px      :     0.017158
      py      :     0.017064
 75 C s       :     2.763568  s :     2.763568
      pz      :     1.006371  p :     3.032151
      px      :     1.008221
      py      :     1.017560
      dz2     :     0.064651  d :     0.399286
      dxz     :     0.105465
      dyz     :     0.085052
      dx2y2   :     0.078272
      dxy     :     0.065846
      f0      :     0.009206  f :     0.042484
      f+1     :     0.006938
      f-1     :     0.004074
      f+2     :     0.005562
      f-2     :     0.006639
      f+3     :     0.005840
      f-3     :     0.004225
 76 C s       :     2.765573  s :     2.765573
      pz      :     1.009535  p :     3.027596
      px      :     1.001089
      py      :     1.016972
      dz2     :     0.089149  d :     0.394466
      dxz     :     0.087387
      dyz     :     0.081740
      dx2y2   :     0.067527
      dxy     :     0.068663
      f0      :     0.007589  f :     0.041509
      f+1     :     0.008617
      f-1     :     0.005762
      f+2     :     0.005881
      f-2     :     0.004203
      f+3     :     0.004129
      f-3     :     0.005328
 77 C s       :     2.763192  s :     2.763192
      pz      :     0.999108  p :     3.021842
      px      :     1.009446
      py      :     1.013288
      dz2     :     0.098620  d :     0.420151
      dxz     :     0.104783
      dyz     :     0.067729
      dx2y2   :     0.102075
      dxy     :     0.046944
      f0      :     0.006345  f :     0.044405
      f+1     :     0.008939
      f-1     :     0.008451
      f+2     :     0.005640
      f-2     :     0.005353
      f+3     :     0.003675
      f-3     :     0.006003
 78 C s       :     2.765829  s :     2.765829
      pz      :     0.997635  p :     3.029761
      px      :     1.016769
      py      :     1.015357
      dz2     :     0.067933  d :     0.404752
      dxz     :     0.088887
      dyz     :     0.098098
      dx2y2   :     0.071070
      dxy     :     0.078764
      f0      :     0.006152  f :     0.042832
      f+1     :     0.009140
      f-1     :     0.004318
      f+2     :     0.005641
      f-2     :     0.004892
      f+3     :     0.009278
      f-3     :     0.003412
 79 C s       :     2.770792  s :     2.770792
      pz      :     1.003731  p :     3.022719
      px      :     0.996795
      py      :     1.022193
      dz2     :     0.111822  d :     0.405203
      dxz     :     0.086862
      dyz     :     0.072672
      dx2y2   :     0.093033
      dxy     :     0.040815
      f0      :     0.006875  f :     0.041056
      f+1     :     0.007550
      f-1     :     0.007452
      f+2     :     0.006341
      f-2     :     0.006659
      f+3     :     0.001702
      f-3     :     0.004478
 80 H s       :     0.815243  s :     0.815243
      pz      :     0.016862  p :     0.062433
      px      :     0.013565
      py      :     0.032005
 81 H s       :     0.820854  s :     0.820854
      pz      :     0.020697  p :     0.060421
      px      :     0.021267
      py      :     0.018457
 82 H s       :     0.813838  s :     0.813838
      pz      :     0.018755  p :     0.067442
      px      :     0.014649
      py      :     0.034038
 83 H s       :     0.816650  s :     0.816650
      pz      :     0.013188  p :     0.055126
      px      :     0.023531
      py      :     0.018408
 84 H s       :     0.823059  s :     0.823059
      pz      :     0.013811  p :     0.060119
      px      :     0.013751
      py      :     0.032557
 85 H s       :     0.824458  s :     0.824458
      pz      :     0.016010  p :     0.058282
      px      :     0.027454
      py      :     0.014818
 86 H s       :     0.813967  s :     0.813967
      pz      :     0.015688  p :     0.062091
      px      :     0.017425
      py      :     0.028977
 87 H s       :     0.822412  s :     0.822412
      pz      :     0.025068  p :     0.058628
      px      :     0.013468
      py      :     0.020093
 88 H s       :     0.823248  s :     0.823248
      pz      :     0.011243  p :     0.057531
      px      :     0.031103
      py      :     0.015185
 89 H s       :     0.820254  s :     0.820254
      pz      :     0.013793  p :     0.060787
      px      :     0.014098
      py      :     0.032896


                      *****************************
                      * 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      6.1465     6.0000    -0.1465     3.8781     3.8781    -0.0000
  1 C      6.1502     6.0000    -0.1502     3.9100     3.9100     0.0000
  2 C      6.1273     6.0000    -0.1273     3.9318     3.9318     0.0000
  3 C      6.1448     6.0000    -0.1448     3.8653     3.8653     0.0000
  4 C      6.2192     6.0000    -0.2192     3.8705     3.8705     0.0000
  5 H      0.9257     1.0000     0.0743     0.9742     0.9742    -0.0000
  6 H      0.9122     1.0000     0.0878     0.9732     0.9732    -0.0000
  7 H      0.9133     1.0000     0.0867     0.9746     0.9746     0.0000
  8 H      0.9272     1.0000     0.0728     0.9770     0.9770     0.0000
  9 H      0.9190     1.0000     0.0810     0.9804     0.9804     0.0000
 10 H      0.9144     1.0000     0.0856     0.9762     0.9762     0.0000
 11 H      0.9232     1.0000     0.0768     0.9855     0.9855     0.0000
 12 H      0.9221     1.0000     0.0779     0.9793     0.9793     0.0000
 13 H      0.9209     1.0000     0.0791     0.9691     0.9691     0.0000
 14 H      0.9284     1.0000     0.0716     0.9788     0.9788    -0.0000
 15 C      6.1624     6.0000    -0.1624     3.8908     3.8908    -0.0000
 16 C      6.1939     6.0000    -0.1939     3.9043     3.9043    -0.0000
 17 C      6.1049     6.0000    -0.1049     3.8860     3.8860     0.0000
 18 C      6.1450     6.0000    -0.1450     3.8813     3.8813     0.0000
 19 C      6.1832     6.0000    -0.1832     3.8791     3.8791    -0.0000
 20 H      0.9161     1.0000     0.0839     0.9730     0.9730     0.0000
 21 H      0.9087     1.0000     0.0913     0.9796     0.9796     0.0000
 22 H      0.9194     1.0000     0.0806     0.9731     0.9731     0.0000
 23 H      0.9134     1.0000     0.0866     0.9778     0.9778    -0.0000
 24 H      0.9247     1.0000     0.0753     0.9786     0.9786    -0.0000
 25 H      0.9132     1.0000     0.0868     0.9780     0.9780    -0.0000
 26 H      0.9127     1.0000     0.0873     0.9761     0.9761    -0.0000
 27 H      0.9641     1.0000     0.0359     0.9847     0.9847     0.0000
 28 H      0.9130     1.0000     0.0870     0.9730     0.9730     0.0000
 29 H      0.9254     1.0000     0.0746     0.9720     0.9720    -0.0000
 30 C      6.1300     6.0000    -0.1300     3.8873     3.8873    -0.0000
 31 C      6.1957     6.0000    -0.1957     3.9001     3.9001     0.0000
 32 C      6.2489     6.0000    -0.2489     3.9216     3.9216    -0.0000
 33 C      6.0060     6.0000    -0.0060     3.8598     3.8598    -0.0000
 34 C      6.2283     6.0000    -0.2283     3.9481     3.9481    -0.0000
 35 H      0.9204     1.0000     0.0796     0.9842     0.9842     0.0000
 36 H      0.9008     1.0000     0.0992     0.9751     0.9751    -0.0000
 37 H      0.9155     1.0000     0.0845     0.9761     0.9761     0.0000
 38 H      0.9205     1.0000     0.0795     0.9713     0.9713     0.0000
 39 H      0.9060     1.0000     0.0940     0.9758     0.9758     0.0000
 40 H      0.9095     1.0000     0.0905     0.9723     0.9723    -0.0000
 41 H      0.9637     1.0000     0.0363     1.0069     1.0069    -0.0000
 42 H      0.9150     1.0000     0.0850     0.9809     0.9809     0.0000
 43 H      0.9073     1.0000     0.0927     0.9709     0.9709    -0.0000
 44 H      0.9354     1.0000     0.0646     0.9886     0.9886    -0.0000
 45 C      6.1460     6.0000    -0.1460     3.9007     3.9007    -0.0000
 46 C      6.1741     6.0000    -0.1741     3.8874     3.8874    -0.0000
 47 C      6.1517     6.0000    -0.1517     3.8747     3.8747     0.0000
 48 C      6.1749     6.0000    -0.1749     3.8560     3.8560    -0.0000
 49 C      6.1482     6.0000    -0.1482     3.9019     3.9019     0.0000
 50 H      0.9136     1.0000     0.0864     0.9753     0.9753     0.0000
 51 H      0.9219     1.0000     0.0781     0.9829     0.9829     0.0000
 52 H      0.9140     1.0000     0.0860     0.9758     0.9758    -0.0000
 53 H      0.9235     1.0000     0.0765     0.9768     0.9768    -0.0000
 54 H      0.9243     1.0000     0.0757     0.9789     0.9789    -0.0000
 55 H      0.9166     1.0000     0.0834     0.9759     0.9759    -0.0000
 56 H      0.9298     1.0000     0.0702     0.9793     0.9793    -0.0000
 57 H      0.9251     1.0000     0.0749     0.9766     0.9766    -0.0000
 58 H      0.9217     1.0000     0.0783     0.9792     0.9792     0.0000
 59 H      0.9139     1.0000     0.0861     0.9870     0.9870     0.0000
 60 C      6.1716     6.0000    -0.1716     3.8847     3.8847    -0.0000
 61 C      6.1676     6.0000    -0.1676     3.8580     3.8580    -0.0000
 62 C      6.1291     6.0000    -0.1291     3.9009     3.9009     0.0000
 63 C      6.2184     6.0000    -0.2184     3.9224     3.9224     0.0000
 64 C      6.1329     6.0000    -0.1329     3.9000     3.9000    -0.0000
 65 H      0.9318     1.0000     0.0682     0.9756     0.9756    -0.0000
 66 H      0.9089     1.0000     0.0911     0.9842     0.9842    -0.0000
 67 H      0.9318     1.0000     0.0682     0.9782     0.9782     0.0000
 68 H      0.9235     1.0000     0.0765     0.9732     0.9732    -0.0000
 69 H      0.9168     1.0000     0.0832     0.9760     0.9760    -0.0000
 70 H      0.9241     1.0000     0.0759     0.9824     0.9824    -0.0000
 71 H      0.8981     1.0000     0.1019     0.9741     0.9741    -0.0000
 72 H      0.9186     1.0000     0.0814     0.9768     0.9768     0.0000
 73 H      0.9197     1.0000     0.0803     0.9822     0.9822    -0.0000
 74 H      0.9080     1.0000     0.0920     0.9766     0.9766    -0.0000
 75 C      6.1762     6.0000    -0.1762     3.9227     3.9227    -0.0000
 76 C      6.0729     6.0000    -0.0729     3.8681     3.8681    -0.0000
 77 C      6.1638     6.0000    -0.1638     3.8942     3.8942    -0.0000
 78 C      6.1684     6.0000    -0.1684     3.8868     3.8868    -0.0000
 79 C      6.1759     6.0000    -0.1759     3.8848     3.8848    -0.0000
 80 H      0.9185     1.0000     0.0815     0.9781     0.9781    -0.0000
 81 H      0.9131     1.0000     0.0869     0.9732     0.9732     0.0000
 82 H      0.9840     1.0000     0.0160     1.0245     1.0245     0.0000
 83 H      0.9177     1.0000     0.0823     0.9775     0.9775     0.0000
 84 H      0.9361     1.0000     0.0639     0.9706     0.9706    -0.0000
 85 H      0.9072     1.0000     0.0928     0.9719     0.9719    -0.0000
 86 H      0.9230     1.0000     0.0770     0.9746     0.9746     0.0000
 87 H      0.9068     1.0000     0.0932     0.9743     0.9743     0.0000
 88 H      0.9154     1.0000     0.0846     0.9739     0.9739    -0.0000
 89 H      0.9237     1.0000     0.0763     0.9751     0.9751    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9597 B(  0-C ,  4-C ) :   0.9621 B(  0-C ,  5-H ) :   1.0100 
B(  0-C ,  6-H ) :   0.9943 B(  1-C ,  2-C ) :   0.9982 B(  1-C ,  7-H ) :   0.9880 
B(  1-C ,  8-H ) :   0.9986 B(  2-C ,  3-C ) :   0.9770 B(  2-C ,  9-H ) :   0.9923 
B(  2-C , 10-H ) :   0.9901 B(  3-C ,  4-C ) :   0.9576 B(  3-C , 11-H ) :   0.9893 
B(  3-C , 12-H ) :   0.9980 B(  4-C , 13-H ) :   0.9880 B(  4-C , 14-H ) :   1.0005 
B( 15-C , 16-C ) :   0.9756 B( 15-C , 19-C ) :   0.9703 B( 15-C , 20-H ) :   0.9878 
B( 15-C , 21-H ) :   0.9875 B( 16-C , 17-C ) :   0.9731 B( 16-C , 22-H ) :   0.9943 
B( 16-C , 23-H ) :   0.9857 B( 17-C , 18-C ) :   0.9692 B( 17-C , 24-H ) :   0.9940 
B( 17-C , 25-H ) :   0.9848 B( 18-C , 19-C ) :   0.9576 B( 18-C , 26-H ) :   0.9891 
B( 18-C , 27-H ) :   0.9997 B( 19-C , 28-H ) :   0.9890 B( 19-C , 29-H ) :   0.9981 
B( 30-C , 31-C ) :   0.9634 B( 30-C , 34-C ) :   0.9777 B( 30-C , 35-H ) :   0.9971 
B( 30-C , 36-H ) :   0.9796 B( 31-C , 32-C ) :   0.9787 B( 31-C , 37-H ) :   0.9990 
B( 31-C , 38-H ) :   0.9967 B( 32-C , 33-C ) :   0.9568 B( 32-C , 39-H ) :   0.9969 
B( 32-C , 40-H ) :   0.9889 B( 33-C , 34-C ) :   0.9796 B( 33-C , 41-H ) :   0.9991 
B( 33-C , 42-H ) :   0.9942 B( 34-C , 43-H ) :   0.9855 B( 34-C , 44-H ) :   1.0024 
B( 45-C , 46-C ) :   0.9656 B( 45-C , 49-C ) :   0.9820 B( 45-C , 50-H ) :   0.9855 
B( 45-C , 51-H ) :   0.9967 B( 46-C , 47-C ) :   0.9668 B( 46-C , 52-H ) :   0.9911 
B( 46-C , 53-H ) :   0.9942 B( 47-C , 48-C ) :   0.9522 B( 47-C , 54-H ) :   0.9954 
B( 47-C , 55-H ) :   0.9934 B( 48-C , 49-C ) :   0.9563 B( 48-C , 56-H ) :   0.9989 
B( 48-C , 57-H ) :   0.9979 B( 49-C , 58-H ) :   0.9889 B( 49-C , 59-H ) :   0.9910 
B( 60-C , 61-C ) :   0.9581 B( 60-C , 64-C ) :   0.9761 B( 60-C , 65-H ) :   0.9881 
B( 60-C , 66-H ) :   0.9899 B( 61-C , 62-C ) :   0.9699 B( 61-C , 67-H ) :   0.9907 
B( 61-C , 68-H ) :   0.9881 B( 62-C , 63-C ) :   0.9805 B( 62-C , 69-H ) :   0.9883 
B( 62-C , 70-H ) :   0.9942 B( 63-C , 64-C ) :   0.9740 B( 63-C , 71-H ) :   0.9832 
B( 63-C , 72-H ) :   0.9939 B( 64-C , 73-H ) :   0.9914 B( 64-C , 74-H ) :   0.9898 
B( 75-C , 76-C ) :   0.9711 B( 75-C , 79-C ) :   0.9701 B( 75-C , 80-H ) :   0.9950 
B( 75-C , 81-H ) :   0.9923 B( 76-C , 77-C ) :   0.9628 B( 76-C , 82-H ) :   1.0058 
B( 76-C , 83-H ) :   0.9820 B( 77-C , 78-C ) :   0.9574 B( 77-C , 84-H ) :   1.0124 
B( 77-C , 85-H ) :   0.9803 B( 78-C , 79-C ) :   0.9670 B( 78-C , 86-H ) :   1.0028 
B( 78-C , 87-H ) :   0.9872 B( 79-C , 88-H ) :   0.9913 B( 79-C , 89-H ) :   0.9974 


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

Total SCF time: 0 days 0 hours 3 min 50 sec 

Total time                  ....     230.220 sec
Sum of individual times     ....     226.393 sec  ( 98.3%)

Fock matrix formation       ....     212.726 sec  ( 92.4%)
  Split-RI-J                ....      19.525 sec  (  9.2% of F)
  Chain of spheres X        ....     192.320 sec  ( 90.4% of F)
Diagonalization             ....       2.072 sec  (  0.9%)
Density matrix formation    ....       0.321 sec  (  0.1%)
Population analysis         ....       0.514 sec  (  0.2%)
Initial guess               ....       1.942 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.626 sec  (  0.7%)
SOSCF solution              ....       1.880 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 292.7 MB


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

------------------------------------------------------------------------------
                                ORCA  MP2 
------------------------------------------------------------------------------

Freezing NCore=60 chemical core electrons

   <<< Use J-auxbasis for calculation of Separable RI-J derivative contributions (Dim=2130) >>> 


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.119 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.843 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 (    1.688 sec)
  Aux angular momentum 1               ... done (    2.615 sec)
  Aux angular momentum 2               ... done (    2.734 sec)
  Aux angular momentum 3               ... done (    1.797 sec)
  Aux angular momentum 4               ... done (    0.735 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.792 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     1.096 sec

IA-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.246 sec

  Phase 2 completed in     7.896 sec
RI-Integral transformation completed in    17.696 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 =  1251.750 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.062831201 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                  ...    24118
Total number of batches                      ...      418
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4108.1 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6323e-01 (   8.8 sec)
     CP-SCF ITERATION   1:   3.4771e-02 (   8.9 sec)
     CP-SCF ITERATION   2:   7.7996e-03 (   9.0 sec)
     CP-SCF ITERATION   3:   1.4957e-03 (   9.1 sec)
     CP-SCF ITERATION   4:   4.2437e-04 (   9.1 sec)
     CP-SCF ITERATION   5:   9.4990e-05 (   9.1 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

------------------------------------
ENERGY WEIGHTED DENSITY FINALIZATION
------------------------------------

Gathering the parts of the W-matrix              ... done
Forming the Z-density                            ... done
Transforming Z to the AO basis                   ... done
Calculating G(Z)                                 ... done
Finalizing the W-matrix                          ... done
Transforming W to the AO basis and storing       ... done
Entering the RIJONX and RIJCOSX sections

 <<< Calculate the Separable Gradient (Coulomb contribution) with J-auxbasis >>> 

Starting the three-index derivative integrals:

 <<< Calculate the Non-Separable Gradient with C-auxbasis >>>

Starting the three-index derivative integrals:
Operator 0  - Memory available             ...  4500 MB
Operator 0  - Memory needed per MO         ...  62.6 MB
Operator 0  - Number of orbitals per batch ... 6
Operator 0  - Number of batches            ... 1

OPERATOR  0   PASS   0:  MOs    30 ...   35 +   36 ...   41 +   42 ...   47 +   48 ...   53
                            +   54 ...   59 +   60 ...   65 +   66 ...   71 +   72 ...   77
                            +   78 ...   83 +   84 ...   89 +   90 ...   95 +   96 ...  101
                            +  102 ...  107 +  108 ...  113 +  114 ...  119

----------------------------------
MP2 DERIVATIVE INTEGRAL GENERATION
----------------------------------


Input Correlated Electron Density   ... MyMol.pmp2re
Input Energy Weighted Density       ... MyMol.wmp2.tmp
Input SCF Electron Density          ... MyMol.scfp

One-Electron Terms    ...
                        ... One-Electron Terms done

-----------------------------------------------------------
MP2 COSX Grid Generation
-----------------------------------------------------------

General Integration Accuracy     IntAcc      ... 4.871
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   404230
Total number of batches                      ...     6361
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4491
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 :   -0.154730
   1 C :   -0.159011
   2 C :   -0.134827
   3 C :   -0.153071
   4 C :   -0.226162
   5 H :    0.078471
   6 H :    0.091755
   7 H :    0.090483
   8 H :    0.076773
   9 H :    0.084852
  10 H :    0.089394
  11 H :    0.080686
  12 H :    0.081931
  13 H :    0.083201
  14 H :    0.075918
  15 C :   -0.169950
  16 C :   -0.202163
  17 C :   -0.112465
  18 C :   -0.152516
  19 C :   -0.191173
  20 H :    0.087674
  21 H :    0.095282
  22 H :    0.084618
  23 H :    0.090423
  24 H :    0.079525
  25 H :    0.090672
  26 H :    0.091338
  27 H :    0.038975
  28 H :    0.090869
  29 H :    0.078514
  30 C :   -0.137237
  31 C :   -0.203689
  32 C :   -0.256372
  33 C :   -0.014894
  34 C :   -0.236314
  35 H :    0.083589
  36 H :    0.103044
  37 H :    0.088470
  38 H :    0.083852
  39 H :    0.097852
  40 H :    0.094409
  41 H :    0.040602
  42 H :    0.089145
  43 H :    0.096365
  44 H :    0.068623
  45 C :   -0.153565
  46 C :   -0.181697
  47 C :   -0.159370
  48 C :   -0.182551
  49 C :   -0.155409
  50 H :    0.090170
  51 H :    0.081854
  52 H :    0.089841
  53 H :    0.080215
  54 H :    0.079346
  55 H :    0.087351
  56 H :    0.073662
  57 H :    0.078904
  58 H :    0.082042
  59 H :    0.089954
  60 C :   -0.179388
  61 C :   -0.175924
  62 C :   -0.137046
  63 C :   -0.225695
  64 C :   -0.140699
  65 H :    0.072259
  66 H :    0.095002
  67 H :    0.072442
  68 H :    0.080759
  69 H :    0.087050
  70 H :    0.080001
  71 H :    0.105565
  72 H :    0.085158
  73 H :    0.084046
  74 H :    0.095932
  75 C :   -0.183659
  76 C :   -0.079463
  77 C :   -0.173098
  78 C :   -0.175840
  79 C :   -0.183606
  80 H :    0.085343
  81 H :    0.090703
  82 H :    0.019047
  83 H :    0.086353
  84 H :    0.067969
  85 H :    0.096843
  86 H :    0.080869
  87 H :    0.097122
  88 H :    0.088353
  89 H :    0.080126
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.267541
   1 C :   -0.248549
   2 C :   -0.241177
   3 C :   -0.231674
   4 C :   -0.270585
   5 H :    0.128717
   6 H :    0.126631
   7 H :    0.123734
   8 H :    0.130302
   9 H :    0.126914
  10 H :    0.125026
  11 H :    0.128398
  12 H :    0.120755
  13 H :    0.115637
  14 H :    0.122466
  15 C :   -0.224496
  16 C :   -0.238719
  17 C :   -0.250194
  18 C :   -0.251132
  19 C :   -0.258798
  20 H :    0.126340
  21 H :    0.113886
  22 H :    0.125087
  23 H :    0.119209
  24 H :    0.125383
  25 H :    0.123186
  26 H :    0.123793
  27 H :    0.123491
  28 H :    0.116546
  29 H :    0.122200
  30 C :   -0.242006
  31 C :   -0.253258
  32 C :   -0.238502
  33 C :   -0.242612
  34 C :   -0.245017
  35 H :    0.126069
  36 H :    0.129480
  37 H :    0.121593
  38 H :    0.128423
  39 H :    0.115776
  40 H :    0.119781
  41 H :    0.125631
  42 H :    0.115942
  43 H :    0.129991
  44 H :    0.119171
  45 C :   -0.236301
  46 C :   -0.243248
  47 C :   -0.250549
  48 C :   -0.246408
  49 C :   -0.216336
  50 H :    0.127977
  51 H :    0.114155
  52 H :    0.118229
  53 H :    0.127988
  54 H :    0.114632
  55 H :    0.124213
  56 H :    0.114920
  57 H :    0.119100
  58 H :    0.126843
  59 H :    0.104397
  60 C :   -0.263620
  61 C :   -0.281005
  62 C :   -0.236875
  63 C :   -0.221292
  64 C :   -0.222846
  65 H :    0.131410
  66 H :    0.127170
  67 H :    0.123889
  68 H :    0.132729
  69 H :    0.124509
  70 H :    0.120467
  71 H :    0.117562
  72 H :    0.118621
  73 H :    0.116200
  74 H :    0.114223
  75 C :   -0.240659
  76 C :   -0.232425
  77 C :   -0.252849
  78 C :   -0.246404
  79 C :   -0.243333
  80 H :    0.123956
  81 H :    0.120428
  82 H :    0.120342
  83 H :    0.129960
  84 H :    0.118251
  85 H :    0.119026
  86 H :    0.125399
  87 H :    0.120736
  88 H :    0.120951
  89 H :    0.120570

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.739510  s :     2.739510
      pz      :     0.994439  p :     2.999619
      px      :     1.009502
      py      :     0.995678
      dz2     :     0.095760  d :     0.473412
      dxz     :     0.113797
      dyz     :     0.082749
      dx2y2   :     0.086480
      dxy     :     0.094626
      f0      :     0.006613  f :     0.054999
      f+1     :     0.007352
      f-1     :     0.010177
      f+2     :     0.009725
      f-2     :     0.006825
      f+3     :     0.008530
      f-3     :     0.005778
  1 C s       :     2.767713  s :     2.767713
      pz      :     0.994029  p :     2.988542
      px      :     0.987007
      py      :     1.007506
      dz2     :     0.098172  d :     0.442209
      dxz     :     0.052981
      dyz     :     0.117571
      dx2y2   :     0.104536
      dxy     :     0.068950
      f0      :     0.007295  f :     0.050084
      f+1     :     0.006551
      f-1     :     0.009022
      f+2     :     0.006540
      f-2     :     0.005969
      f+3     :     0.009506
      f-3     :     0.005202
  2 C s       :     2.774162  s :     2.774162
      pz      :     0.991512  p :     2.996911
      px      :     0.991790
      py      :     1.013609
      dz2     :     0.098526  d :     0.422453
      dxz     :     0.057191
      dyz     :     0.070057
      dx2y2   :     0.086317
      dxy     :     0.110363
      f0      :     0.005821  f :     0.047650
      f+1     :     0.006058
      f-1     :     0.004348
      f+2     :     0.009842
      f-2     :     0.006018
      f+3     :     0.006811
      f-3     :     0.008752
  3 C s       :     2.785085  s :     2.785085
      pz      :     0.999927  p :     2.989731
      px      :     0.994763
      py      :     0.995041
      dz2     :     0.075815  d :     0.412642
      dxz     :     0.096063
      dyz     :     0.081910
      dx2y2   :     0.112704
      dxy     :     0.046150
      f0      :     0.008780  f :     0.044216
      f+1     :     0.004687
      f-1     :     0.005199
      f+2     :     0.006665
      f-2     :     0.007343
      f+3     :     0.006133
      f-3     :     0.005409
  4 C s       :     2.742720  s :     2.742720
      pz      :     0.993457  p :     3.014318
      px      :     1.006243
      py      :     1.014618
      dz2     :     0.092795  d :     0.458933
      dxz     :     0.072425
      dyz     :     0.110766
      dx2y2   :     0.100478
      dxy     :     0.082469
      f0      :     0.005743  f :     0.054614
      f+1     :     0.007146
      f-1     :     0.010066
      f+2     :     0.005547
      f-2     :     0.010444
      f+3     :     0.005371
      f-3     :     0.010297
  5 H s       :     0.801702  s :     0.801702
      pz      :     0.027291  p :     0.069581
      px      :     0.025029
      py      :     0.017261
  6 H s       :     0.808547  s :     0.808547
      pz      :     0.014226  p :     0.064822
      px      :     0.019904
      py      :     0.030692
  7 H s       :     0.813907  s :     0.813907
      pz      :     0.028186  p :     0.062360
      px      :     0.014399
      py      :     0.019775
  8 H s       :     0.812463  s :     0.812463
      pz      :     0.012248  p :     0.057235
      px      :     0.032835
      py      :     0.012151
  9 H s       :     0.810629  s :     0.810629
      pz      :     0.034568  p :     0.062457
      px      :     0.014444
      py      :     0.013446
 10 H s       :     0.811467  s :     0.811467
      pz      :     0.014883  p :     0.063508
      px      :     0.028311
      py      :     0.020313
 11 H s       :     0.811277  s :     0.811277
      pz      :     0.015933  p :     0.060325
      px      :     0.031716
      py      :     0.012676
 12 H s       :     0.815473  s :     0.815473
      pz      :     0.017569  p :     0.063772
      px      :     0.013644
      py      :     0.032560
 13 H s       :     0.814130  s :     0.814130
      pz      :     0.016358  p :     0.070233
      px      :     0.035287
      py      :     0.018588
 14 H s       :     0.809440  s :     0.809440
      pz      :     0.030123  p :     0.068095
      px      :     0.019689
      py      :     0.018283
 15 C s       :     2.794243  s :     2.794243
      pz      :     1.002913  p :     3.001385
      px      :     0.992208
      py      :     1.006263
      dz2     :     0.090373  d :     0.386365
      dxz     :     0.092886
      dyz     :     0.040023
      dx2y2   :     0.084879
      dxy     :     0.078204
      f0      :     0.004021  f :     0.042504
      f+1     :     0.007436
      f-1     :     0.005336
      f+2     :     0.005256
      f-2     :     0.008756
      f+3     :     0.006958
      f-3     :     0.004741
 16 C s       :     2.783787  s :     2.783787
      pz      :     1.008810  p :     2.996957
      px      :     0.989890
      py      :     0.998258
      dz2     :     0.085903  d :     0.413260
      dxz     :     0.076819
      dyz     :     0.086903
      dx2y2   :     0.061613
      dxy     :     0.102021
      f0      :     0.006285  f :     0.044715
      f+1     :     0.005664
      f-1     :     0.007464
      f+2     :     0.005048
      f-2     :     0.007302
      f+3     :     0.005305
      f-3     :     0.007647
 17 C s       :     2.754647  s :     2.754647
      pz      :     1.006221  p :     3.009112
      px      :     1.001121
      py      :     1.001770
      dz2     :     0.078494  d :     0.435966
      dxz     :     0.115559
      dyz     :     0.062442
      dx2y2   :     0.110706
      dxy     :     0.068766
      f0      :     0.005585  f :     0.050469
      f+1     :     0.008779
      f-1     :     0.006003
      f+2     :     0.007315
      f-2     :     0.007438
      f+3     :     0.006454
      f-3     :     0.008895
 18 C s       :     2.768408  s :     2.768408
      pz      :     0.999312  p :     2.994584
      px      :     0.995020
      py      :     1.000253
      dz2     :     0.110782  d :     0.439164
      dxz     :     0.062442
      dyz     :     0.059315
      dx2y2   :     0.086997
      dxy     :     0.119628
      f0      :     0.006616  f :     0.048976
      f+1     :     0.003899
      f-1     :     0.005008
      f+2     :     0.008957
      f-2     :     0.008359
      f+3     :     0.008689
      f-3     :     0.007447
 19 C s       :     2.767568  s :     2.767568
      pz      :     1.010082  p :     3.005891
      px      :     0.989083
      py      :     1.006725
      dz2     :     0.070800  d :     0.437861
      dxz     :     0.082254
      dyz     :     0.111226
      dx2y2   :     0.112830
      dxy     :     0.060751
      f0      :     0.007962  f :     0.047479
      f+1     :     0.004913
      f-1     :     0.006823
      f+2     :     0.007613
      f-2     :     0.006133
      f+3     :     0.008024
      f-3     :     0.006011
 20 H s       :     0.815342  s :     0.815342
      pz      :     0.028604  p :     0.058318
      px      :     0.016988
      py      :     0.012726
 21 H s       :     0.815787  s :     0.815787
      pz      :     0.015374  p :     0.070327
      px      :     0.017420
      py      :     0.037533
 22 H s       :     0.811913  s :     0.811913
      pz      :     0.016118  p :     0.063000
      px      :     0.025983
      py      :     0.020899
 23 H s       :     0.816814  s :     0.816814
      pz      :     0.031924  p :     0.063977
      px      :     0.015599
      py      :     0.016454
 24 H s       :     0.805496  s :     0.805496
      pz      :     0.028855  p :     0.069121
      px      :     0.023998
      py      :     0.016268
 25 H s       :     0.809254  s :     0.809254
      pz      :     0.016519  p :     0.067559
      px      :     0.015157
      py      :     0.035884
 26 H s       :     0.813721  s :     0.813721
      pz      :     0.036144  p :     0.062486
      px      :     0.013489
      py      :     0.012853
 27 H s       :     0.816021  s :     0.816021
      pz      :     0.014944  p :     0.060488
      px      :     0.021880
      py      :     0.023664
 28 H s       :     0.816126  s :     0.816126
      pz      :     0.023432  p :     0.067328
      px      :     0.015759
      py      :     0.028137
 29 H s       :     0.814614  s :     0.814614
      pz      :     0.017372  p :     0.063186
      px      :     0.031819
      py      :     0.013995
 30 C s       :     2.783588  s :     2.783588
      pz      :     0.998760  p :     3.006271
      px      :     1.007757
      py      :     0.999753
      dz2     :     0.088952  d :     0.408277
      dxz     :     0.076443
      dyz     :     0.103750
      dx2y2   :     0.087957
      dxy     :     0.051175
      f0      :     0.008493  f :     0.043871
      f+1     :     0.005657
      f-1     :     0.006390
      f+2     :     0.006573
      f-2     :     0.008884
      f+3     :     0.004801
      f-3     :     0.003073
 31 C s       :     2.784017  s :     2.784017
      pz      :     0.994242  p :     2.996921
      px      :     1.004549
      py      :     0.998130
      dz2     :     0.067328  d :     0.428137
      dxz     :     0.109612
      dyz     :     0.104204
      dx2y2   :     0.060062
      dxy     :     0.086932
      f0      :     0.007144  f :     0.044184
      f+1     :     0.007321
      f-1     :     0.005674
      f+2     :     0.005727
      f-2     :     0.007242
      f+3     :     0.006795
      f-3     :     0.004281
 32 C s       :     2.781363  s :     2.781363
      pz      :     1.003795  p :     3.005077
      px      :     0.993311
      py      :     1.007970
      dz2     :     0.079537  d :     0.408427
      dxz     :     0.074226
      dyz     :     0.096133
      dx2y2   :     0.064698
      dxy     :     0.093833
      f0      :     0.006209  f :     0.043635
      f+1     :     0.008022
      f-1     :     0.005207
      f+2     :     0.007375
      f-2     :     0.005570
      f+3     :     0.004287
      f-3     :     0.006964
 33 C s       :     2.767591  s :     2.767591
      pz      :     1.001661  p :     3.005875
      px      :     1.004427
      py      :     0.999787
      dz2     :     0.074581  d :     0.422786
      dxz     :     0.109774
      dyz     :     0.073834
      dx2y2   :     0.076974
      dxy     :     0.087624
      f0      :     0.006856  f :     0.046360
      f+1     :     0.005723
      f-1     :     0.007556
      f+2     :     0.007836
      f-2     :     0.006320
      f+3     :     0.007555
      f-3     :     0.004515
 34 C s       :     2.795106  s :     2.795106
      pz      :     0.989573  p :     2.994761
      px      :     1.003197
      py      :     1.001991
      dz2     :     0.081939  d :     0.411786
      dxz     :     0.073725
      dyz     :     0.098770
      dx2y2   :     0.064328
      dxy     :     0.093024
      f0      :     0.005904  f :     0.043364
      f+1     :     0.005635
      f-1     :     0.007426
      f+2     :     0.005095
      f-2     :     0.006937
      f+3     :     0.004614
      f-3     :     0.007754
 35 H s       :     0.808315  s :     0.808315
      pz      :     0.017040  p :     0.065616
      px      :     0.016970
      py      :     0.031606
 36 H s       :     0.811660  s :     0.811660
      pz      :     0.013287  p :     0.058859
      px      :     0.033316
      py      :     0.012256
 37 H s       :     0.811229  s :     0.811229
      pz      :     0.027465  p :     0.067178
      px      :     0.020750
      py      :     0.018963
 38 H s       :     0.816966  s :     0.816966
      pz      :     0.015681  p :     0.054611
      px      :     0.015911
      py      :     0.023019
 39 H s       :     0.814908  s :     0.814908
      pz      :     0.026789  p :     0.069316
      px      :     0.015502
      py      :     0.027024
 40 H s       :     0.818077  s :     0.818077
      pz      :     0.013110  p :     0.062143
      px      :     0.030030
      py      :     0.019002
 41 H s       :     0.810132  s :     0.810132
      pz      :     0.015683  p :     0.064237
      px      :     0.018245
      py      :     0.030309
 42 H s       :     0.811443  s :     0.811443
      pz      :     0.025883  p :     0.072615
      px      :     0.030680
      py      :     0.016053
 43 H s       :     0.817348  s :     0.817348
      pz      :     0.012260  p :     0.052661
      px      :     0.023091
      py      :     0.017310
 44 H s       :     0.816502  s :     0.816502
      pz      :     0.029906  p :     0.064327
      px      :     0.017486
      py      :     0.016934
 45 C s       :     2.775775  s :     2.775775
      pz      :     1.021695  p :     3.005379
      px      :     0.987818
      py      :     0.995866
      dz2     :     0.074590  d :     0.410075
      dxz     :     0.067420
      dyz     :     0.064408
      dx2y2   :     0.099727
      dxy     :     0.103930
      f0      :     0.007280  f :     0.045072
      f+1     :     0.003032
      f-1     :     0.003899
      f+2     :     0.006664
      f-2     :     0.006226
      f+3     :     0.010044
      f-3     :     0.007928
 46 C s       :     2.775168  s :     2.775168
      pz      :     1.009696  p :     2.999539
      px      :     0.996798
      py      :     0.993045
      dz2     :     0.048340  d :     0.422315
      dxz     :     0.085537
      dyz     :     0.092969
      dx2y2   :     0.097271
      dxy     :     0.098198
      f0      :     0.003768  f :     0.046226
      f+1     :     0.006304
      f-1     :     0.006122
      f+2     :     0.006010
      f-2     :     0.005793
      f+3     :     0.009345
      f-3     :     0.008884
 47 C s       :     2.765803  s :     2.765803
      pz      :     1.007511  p :     3.005438
      px      :     0.995820
      py      :     1.002107
      dz2     :     0.057852  d :     0.430603
      dxz     :     0.073022
      dyz     :     0.103172
      dx2y2   :     0.095432
      dxy     :     0.101125
      f0      :     0.005200  f :     0.048705
      f+1     :     0.005369
      f-1     :     0.005423
      f+2     :     0.005251
      f-2     :     0.007532
      f+3     :     0.008535
      f-3     :     0.011395
 48 C s       :     2.775963  s :     2.775963
      pz      :     1.013866  p :     2.998332
      px      :     0.988798
      py      :     0.995668
      dz2     :     0.076554  d :     0.426140
      dxz     :     0.066033
      dyz     :     0.072727
      dx2y2   :     0.116832
      dxy     :     0.093994
      f0      :     0.006796  f :     0.045974
      f+1     :     0.002868
      f-1     :     0.004911
      f+2     :     0.007592
      f-2     :     0.005871
      f+3     :     0.007954
      f-3     :     0.009981
 49 C s       :     2.782931  s :     2.782931
      pz      :     1.018986  p :     3.006875
      px      :     0.985800
      py      :     1.002090
      dz2     :     0.049788  d :     0.383968
      dxz     :     0.075124
      dyz     :     0.087582
      dx2y2   :     0.080625
      dxy     :     0.090849
      f0      :     0.003397  f :     0.042562
      f+1     :     0.007290
      f-1     :     0.005171
      f+2     :     0.004558
      f-2     :     0.005058
      f+3     :     0.008824
      f-3     :     0.008264
 50 H s       :     0.813097  s :     0.813097
      pz      :     0.019462  p :     0.058926
      px      :     0.024293
      py      :     0.015170
 51 H s       :     0.812598  s :     0.812598
      pz      :     0.038508  p :     0.073248
      px      :     0.017635
      py      :     0.017104
 52 H s       :     0.815679  s :     0.815679
      pz      :     0.028750  p :     0.066092
      px      :     0.016458
      py      :     0.020884
 53 H s       :     0.810220  s :     0.810220
      pz      :     0.027080  p :     0.061791
      px      :     0.020084
      py      :     0.014627
 54 H s       :     0.816665  s :     0.816665
      pz      :     0.025858  p :     0.068702
      px      :     0.020385
      py      :     0.022460
 55 H s       :     0.813201  s :     0.813201
      pz      :     0.031918  p :     0.062586
      px      :     0.013137
      py      :     0.017530
 56 H s       :     0.819863  s :     0.819863
      pz      :     0.019834  p :     0.065217
      px      :     0.031495
      py      :     0.013888
 57 H s       :     0.815538  s :     0.815538
      pz      :     0.034838  p :     0.065362
      px      :     0.015978
      py      :     0.014546
 58 H s       :     0.811934  s :     0.811934
      pz      :     0.028170  p :     0.061223
      px      :     0.018429
      py      :     0.014623
 59 H s       :     0.818154  s :     0.818154
      pz      :     0.031160  p :     0.077449
      px      :     0.017627
      py      :     0.028663
 60 C s       :     2.776850  s :     2.776850
      pz      :     0.994411  p :     2.995776
      px      :     1.003771
      py      :     0.997594
      dz2     :     0.051060  d :     0.442451
      dxz     :     0.115120
      dyz     :     0.093012
      dx2y2   :     0.080704
      dxy     :     0.102556
      f0      :     0.003869  f :     0.048543
      f+1     :     0.007501
      f-1     :     0.007688
      f+2     :     0.005089
      f-2     :     0.007323
      f+3     :     0.007969
      f-3     :     0.009103
 61 C s       :     2.768605  s :     2.768605
      pz      :     0.999055  p :     2.992192
      px      :     1.006391
      py      :     0.986746
      dz2     :     0.117496  d :     0.467743
      dxz     :     0.100846
      dyz     :     0.049084
      dx2y2   :     0.099947
      dxy     :     0.100370
      f0      :     0.004163  f :     0.052465
      f+1     :     0.009648
      f-1     :     0.005678
      f+2     :     0.007660
      f-2     :     0.009681
      f+3     :     0.009374
      f-3     :     0.006260
 62 C s       :     2.779192  s :     2.779192
      pz      :     1.006976  p :     3.002138
      px      :     1.004154
      py      :     0.991009
      dz2     :     0.055525  d :     0.410825
      dxz     :     0.095522
      dyz     :     0.101074
      dx2y2   :     0.099597
      dxy     :     0.059107
      f0      :     0.006077  f :     0.044719
      f+1     :     0.007311
      f-1     :     0.005496
      f+2     :     0.007198
      f-2     :     0.005557
      f+3     :     0.006558
      f-3     :     0.006522
 63 C s       :     2.804833  s :     2.804833
      pz      :     1.013200  p :     3.005748
      px      :     0.993737
      py      :     0.998811
      dz2     :     0.100418  d :     0.371488
      dxz     :     0.041004
      dyz     :     0.058396
      dx2y2   :     0.076491
      dxy     :     0.095178
      f0      :     0.005131  f :     0.039224
      f+1     :     0.003433
      f-1     :     0.005073
      f+2     :     0.006798
      f-2     :     0.005745
      f+3     :     0.006263
      f-3     :     0.006782
 64 C s       :     2.781786  s :     2.781786
      pz      :     1.019187  p :     3.007308
      px      :     0.986967
      py      :     1.001154
      dz2     :     0.047877  d :     0.392892
      dxz     :     0.076030
      dyz     :     0.100196
      dx2y2   :     0.084220
      dxy     :     0.084570
      f0      :     0.003504  f :     0.040860
      f+1     :     0.006580
      f-1     :     0.005520
      f+2     :     0.005954
      f-2     :     0.004954
      f+3     :     0.006945
      f-3     :     0.007402
 65 H s       :     0.812739  s :     0.812739
      pz      :     0.020048  p :     0.055851
      px      :     0.016583
      py      :     0.019220
 66 H s       :     0.808435  s :     0.808435
      pz      :     0.028380  p :     0.064395
      px      :     0.022248
      py      :     0.013767
 67 H s       :     0.814115  s :     0.814115
      pz      :     0.033052  p :     0.061996
      px      :     0.014398
      py      :     0.014546
 68 H s       :     0.811639  s :     0.811639
      pz      :     0.010701  p :     0.055633
      px      :     0.015916
      py      :     0.029016
 69 H s       :     0.811970  s :     0.811970
      pz      :     0.022795  p :     0.063521
      px      :     0.027663
      py      :     0.013062
 70 H s       :     0.809142  s :     0.809142
      pz      :     0.024153  p :     0.070391
      px      :     0.016626
      py      :     0.029613
 71 H s       :     0.819275  s :     0.819275
      pz      :     0.013740  p :     0.063163
      px      :     0.029138
      py      :     0.020285
 72 H s       :     0.817539  s :     0.817539
      pz      :     0.035994  p :     0.063839
      px      :     0.013211
      py      :     0.014635
 73 H s       :     0.812902  s :     0.812902
      pz      :     0.025958  p :     0.070898
      px      :     0.016318
      py      :     0.028623
 74 H s       :     0.816657  s :     0.816657
      pz      :     0.031704  p :     0.069120
      px      :     0.018765
      py      :     0.018651
 75 C s       :     2.761825  s :     2.761825
      pz      :     0.997314  p :     3.005746
      px      :     0.998672
      py      :     1.009760
      dz2     :     0.070147  d :     0.424769
      dxz     :     0.110251
      dyz     :     0.089852
      dx2y2   :     0.083330
      dxy     :     0.071189
      f0      :     0.009963  f :     0.048319
      f+1     :     0.007920
      f-1     :     0.004813
      f+2     :     0.006403
      f-2     :     0.007506
      f+3     :     0.006541
      f-3     :     0.005173
 76 C s       :     2.763853  s :     2.763853
      pz      :     0.999864  p :     3.001094
      px      :     0.992330
      py      :     1.008901
      dz2     :     0.094748  d :     0.420146
      dxz     :     0.091764
      dyz     :     0.086490
      dx2y2   :     0.072941
      dxy     :     0.074202
      f0      :     0.008686  f :     0.047332
      f+1     :     0.009375
      f-1     :     0.006558
      f+2     :     0.006574
      f-2     :     0.004934
      f+3     :     0.004883
      f-3     :     0.006320
 77 C s       :     2.761436  s :     2.761436
      pz      :     0.989377  p :     2.995822
      px      :     1.000826
      py      :     1.005619
      dz2     :     0.103832  d :     0.445314
      dxz     :     0.109277
      dyz     :     0.072631
      dx2y2   :     0.106961
      dxy     :     0.052612
      f0      :     0.007499  f :     0.050277
      f+1     :     0.009718
      f-1     :     0.009187
      f+2     :     0.006455
      f-2     :     0.006074
      f+3     :     0.004437
      f-3     :     0.006908
 78 C s       :     2.764100  s :     2.764100
      pz      :     0.988955  p :     3.003446
      px      :     1.006982
      py      :     1.007508
      dz2     :     0.073054  d :     0.430181
      dxz     :     0.094099
      dyz     :     0.103077
      dx2y2   :     0.076134
      dxy     :     0.083816
      f0      :     0.006905  f :     0.048677
      f+1     :     0.009921
      f-1     :     0.005176
      f+2     :     0.006558
      f-2     :     0.005919
      f+3     :     0.009963
      f-3     :     0.004234
 79 C s       :     2.769019  s :     2.769019
      pz      :     0.993600  p :     2.996906
      px      :     0.988699
      py      :     1.014607
      dz2     :     0.116136  d :     0.430529
      dxz     :     0.092213
      dyz     :     0.077518
      dx2y2   :     0.098135
      dxy     :     0.046527
      f0      :     0.007685  f :     0.046879
      f+1     :     0.008699
      f-1     :     0.008213
      f+2     :     0.007134
      f-2     :     0.007414
      f+3     :     0.002460
      f-3     :     0.005273
 80 H s       :     0.807997  s :     0.807997
      pz      :     0.018483  p :     0.068048
      px      :     0.014946
      py      :     0.034619
 81 H s       :     0.813591  s :     0.813591
      pz      :     0.022659  p :     0.065981
      px      :     0.023184
      py      :     0.020138
 82 H s       :     0.806440  s :     0.806440
      pz      :     0.020437  p :     0.073218
      px      :     0.016065
      py      :     0.036716
 83 H s       :     0.809340  s :     0.809340
      pz      :     0.014700  p :     0.060700
      px      :     0.025790
      py      :     0.020210
 84 H s       :     0.815642  s :     0.815642
      pz      :     0.015318  p :     0.066106
      px      :     0.015193
      py      :     0.035594
 85 H s       :     0.817136  s :     0.817136
      pz      :     0.017692  p :     0.063838
      px      :     0.029924
      py      :     0.016222
 86 H s       :     0.806699  s :     0.806699
      pz      :     0.017358  p :     0.067902
      px      :     0.019083
      py      :     0.031461
 87 H s       :     0.815139  s :     0.815139
      pz      :     0.027340  p :     0.064125
      px      :     0.014855
      py      :     0.021929
 88 H s       :     0.815934  s :     0.815934
      pz      :     0.012619  p :     0.063115
      px      :     0.033888
      py      :     0.016608
 89 H s       :     0.812917  s :     0.812917
      pz      :     0.015242  p :     0.066513
      px      :     0.015499
      py      :     0.035772


                      *****************************
                      * 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      6.1547     6.0000    -0.1547     3.9876     3.6763     0.3113
  1 C      6.1590     6.0000    -0.1590     4.0184     3.6995     0.3189
  2 C      6.1348     6.0000    -0.1348     4.0356     3.7201     0.3155
  3 C      6.1531     6.0000    -0.1531     3.9775     3.6493     0.3282
  4 C      6.2262     6.0000    -0.2262     3.9820     3.6678     0.3142
  5 H      0.9215     1.0000     0.0785     0.9835     0.9328     0.0507
  6 H      0.9082     1.0000     0.0918     0.9823     0.9312     0.0511
  7 H      0.9095     1.0000     0.0905     0.9837     0.9321     0.0516
  8 H      0.9232     1.0000     0.0768     0.9865     0.9320     0.0545
  9 H      0.9151     1.0000     0.0849     0.9896     0.9376     0.0520
 10 H      0.9106     1.0000     0.0894     0.9854     0.9342     0.0511
 11 H      0.9193     1.0000     0.0807     0.9951     0.9409     0.0543
 12 H      0.9181     1.0000     0.0819     0.9888     0.9359     0.0529
 13 H      0.9168     1.0000     0.0832     0.9786     0.9288     0.0498
 14 H      0.9241     1.0000     0.0759     0.9878     0.9381     0.0498
 15 C      6.1700     6.0000    -0.1700     4.0001     3.6731     0.3271
 16 C      6.2022     6.0000    -0.2022     4.0167     3.6894     0.3274
 17 C      6.1125     6.0000    -0.1125     3.9902     3.6811     0.3092
 18 C      6.1525     6.0000    -0.1525     3.9880     3.6677     0.3203
 19 C      6.1912     6.0000    -0.1912     3.9909     3.6692     0.3217
 20 H      0.9123     1.0000     0.0877     0.9825     0.9281     0.0544
 21 H      0.9047     1.0000     0.0953     0.9884     0.9393     0.0491
 22 H      0.9154     1.0000     0.0846     0.9827     0.9300     0.0527
 23 H      0.9096     1.0000     0.0904     0.9872     0.9352     0.0520
 24 H      0.9205     1.0000     0.0795     0.9880     0.9385     0.0495
 25 H      0.9093     1.0000     0.0907     0.9872     0.9373     0.0499
 26 H      0.9087     1.0000     0.0913     0.9851     0.9332     0.0519
 27 H      0.9610     1.0000     0.0390     0.9972     0.9384     0.0588
 28 H      0.9091     1.0000     0.0909     0.9824     0.9317     0.0507
 29 H      0.9215     1.0000     0.0785     0.9818     0.9284     0.0534
 30 C      6.1372     6.0000    -0.1372     3.9957     3.6711     0.3246
 31 C      6.2037     6.0000    -0.2037     4.0153     3.6809     0.3344
 32 C      6.2564     6.0000    -0.2564     4.0364     3.7057     0.3307
 33 C      6.0149     6.0000    -0.0149     3.9629     3.6475     0.3154
 34 C      6.2363     6.0000    -0.2363     4.0618     3.7234     0.3385
 35 H      0.9164     1.0000     0.0836     0.9934     0.9410     0.0524
 36 H      0.8970     1.0000     0.1030     0.9839     0.9306     0.0534
 37 H      0.9115     1.0000     0.0885     0.9855     0.9331     0.0523
 38 H      0.9161     1.0000     0.0839     0.9806     0.9233     0.0573
 39 H      0.9021     1.0000     0.0979     0.9847     0.9340     0.0507
 40 H      0.9056     1.0000     0.0944     0.9814     0.9290     0.0524
 41 H      0.9594     1.0000     0.0406     1.0172     0.9635     0.0537
 42 H      0.9109     1.0000     0.0891     0.9897     0.9406     0.0490
 43 H      0.9036     1.0000     0.0964     0.9802     0.9224     0.0578
 44 H      0.9314     1.0000     0.0686     0.9984     0.9436     0.0548
 45 C      6.1536     6.0000    -0.1536     4.0076     3.6909     0.3167
 46 C      6.1817     6.0000    -0.1817     3.9968     3.6766     0.3202
 47 C      6.1594     6.0000    -0.1594     3.9824     3.6670     0.3154
 48 C      6.1826     6.0000    -0.1826     3.9677     3.6431     0.3245
 49 C      6.1554     6.0000    -0.1554     4.0088     3.6885     0.3202
 50 H      0.9098     1.0000     0.0902     0.9846     0.9316     0.0530
 51 H      0.9181     1.0000     0.0819     0.9924     0.9432     0.0492
 52 H      0.9102     1.0000     0.0898     0.9851     0.9343     0.0508
 53 H      0.9198     1.0000     0.0802     0.9866     0.9329     0.0536
 54 H      0.9207     1.0000     0.0793     0.9888     0.9379     0.0509
 55 H      0.9126     1.0000     0.0874     0.9851     0.9337     0.0514
 56 H      0.9263     1.0000     0.0737     0.9899     0.9358     0.0542
 57 H      0.9211     1.0000     0.0789     0.9863     0.9340     0.0522
 58 H      0.9180     1.0000     0.0820     0.9889     0.9355     0.0534
 59 H      0.9100     1.0000     0.0900     0.9959     0.9489     0.0471
 60 C      6.1794     6.0000    -0.1794     3.9961     3.6699     0.3262
 61 C      6.1759     6.0000    -0.1759     3.9696     3.6461     0.3235
 62 C      6.1370     6.0000    -0.1370     4.0085     3.6877     0.3208
 63 C      6.2257     6.0000    -0.2257     4.0342     3.7018     0.3325
 64 C      6.1407     6.0000    -0.1407     4.0083     3.6877     0.3206
 65 H      0.9277     1.0000     0.0723     0.9857     0.9295     0.0562
 66 H      0.9050     1.0000     0.0950     0.9933     0.9404     0.0528
 67 H      0.9276     1.0000     0.0724     0.9879     0.9353     0.0526
 68 H      0.9192     1.0000     0.0808     0.9826     0.9275     0.0551
 69 H      0.9129     1.0000     0.0871     0.9856     0.9333     0.0522
 70 H      0.9200     1.0000     0.0800     0.9918     0.9416     0.0502
 71 H      0.8944     1.0000     0.1056     0.9829     0.9314     0.0515
 72 H      0.9148     1.0000     0.0852     0.9863     0.9336     0.0527
 73 H      0.9160     1.0000     0.0840     0.9919     0.9415     0.0504
 74 H      0.9041     1.0000     0.0959     0.9857     0.9362     0.0495
 75 C      6.1837     6.0000    -0.1837     4.0296     3.7148     0.3148
 76 C      6.0795     6.0000    -0.0795     3.9693     3.6579     0.3114
 77 C      6.1731     6.0000    -0.1731     4.0054     3.6836     0.3218
 78 C      6.1758     6.0000    -0.1758     3.9949     3.6776     0.3173
 79 C      6.1836     6.0000    -0.1836     3.9947     3.6745     0.3202
 80 H      0.9147     1.0000     0.0853     0.9874     0.9369     0.0505
 81 H      0.9093     1.0000     0.0907     0.9824     0.9318     0.0506
 82 H      0.9810     1.0000     0.0190     1.0370     0.9825     0.0545
 83 H      0.9136     1.0000     0.0864     0.9869     0.9345     0.0524
 84 H      0.9320     1.0000     0.0680     0.9804     0.9274     0.0531
 85 H      0.9032     1.0000     0.0968     0.9807     0.9300     0.0507
 86 H      0.9191     1.0000     0.0809     0.9843     0.9321     0.0522
 87 H      0.9029     1.0000     0.0971     0.9833     0.9328     0.0505
 88 H      0.9116     1.0000     0.0884     0.9834     0.9308     0.0526
 89 H      0.9199     1.0000     0.0801     0.9850     0.9328     0.0522

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8992 B(  0-C ,  4-C ) :   0.9046 B(  0-C ,  5-H ) :   0.9692 
B(  0-C ,  6-H ) :   0.9535 B(  1-C ,  2-C ) :   0.9364 B(  1-C ,  7-H ) :   0.9470 
B(  1-C ,  8-H ) :   0.9548 B(  2-C ,  3-C ) :   0.9125 B(  2-C ,  9-H ) :   0.9509 
B(  2-C , 10-H ) :   0.9496 B(  3-C ,  4-C ) :   0.8945 B(  3-C , 11-H ) :   0.9459 
B(  3-C , 12-H ) :   0.9556 B(  4-C , 13-H ) :   0.9487 B(  4-C , 14-H ) :   0.9607 
B( 15-C , 16-C ) :   0.9078 B( 15-C , 19-C ) :   0.9063 B( 15-C , 20-H ) :   0.9442 
B( 15-C , 21-H ) :   0.9488 B( 16-C , 17-C ) :   0.9123 B( 16-C , 22-H ) :   0.9523 
B( 16-C , 23-H ) :   0.9446 B( 17-C , 18-C ) :   0.9067 B( 17-C , 24-H ) :   0.9551 
B( 17-C , 25-H ) :   0.9456 B( 18-C , 19-C ) :   0.8969 B( 18-C , 26-H ) :   0.9476 
B( 18-C , 27-H ) :   0.9544 B( 19-C , 28-H ) :   0.9491 B( 19-C , 29-H ) :   0.9555 
B( 30-C , 31-C ) :   0.9018 B( 30-C , 34-C ) :   0.9119 B( 30-C , 35-H ) :   0.9548 
B( 30-C , 36-H ) :   0.9366 B( 31-C , 32-C ) :   0.9131 B( 31-C , 37-H ) :   0.9569 
B( 31-C , 38-H ) :   0.9498 B( 32-C , 33-C ) :   0.8928 B( 32-C , 39-H ) :   0.9563 
B( 32-C , 40-H ) :   0.9471 B( 33-C , 34-C ) :   0.9154 B( 33-C , 41-H ) :   0.9568 
B( 33-C , 42-H ) :   0.9549 B( 34-C , 43-H ) :   0.9384 B( 34-C , 44-H ) :   0.9585 
B( 45-C , 46-C ) :   0.9040 B( 45-C , 49-C ) :   0.9178 B( 45-C , 50-H ) :   0.9434 
B( 45-C , 51-H ) :   0.9581 B( 46-C , 47-C ) :   0.9039 B( 46-C , 52-H ) :   0.9510 
B( 46-C , 53-H ) :   0.9515 B( 47-C , 48-C ) :   0.8914 B( 47-C , 54-H ) :   0.9557 
B( 47-C , 55-H ) :   0.9525 B( 48-C , 49-C ) :   0.8903 B( 48-C , 56-H ) :   0.9565 
B( 48-C , 57-H ) :   0.9564 B( 49-C , 58-H ) :   0.9466 B( 49-C , 59-H ) :   0.9544 
B( 60-C , 61-C ) :   0.8981 B( 60-C , 64-C ) :   0.9123 B( 60-C , 65-H ) :   0.9434 
B( 60-C , 66-H ) :   0.9478 B( 61-C , 62-C ) :   0.9072 B( 61-C , 67-H ) :   0.9489 
B( 61-C , 68-H ) :   0.9440 B( 62-C , 63-C ) :   0.9137 B( 62-C , 69-H ) :   0.9469 
B( 62-C , 70-H ) :   0.9548 B( 63-C , 64-C ) :   0.9074 B( 63-C , 71-H ) :   0.9422 
B( 63-C , 72-H ) :   0.9519 B( 64-C , 73-H ) :   0.9520 B( 64-C , 74-H ) :   0.9507 
B( 75-C , 76-C ) :   0.9092 B( 75-C , 79-C ) :   0.9083 B( 75-C , 80-H ) :   0.9550 
B( 75-C , 81-H ) :   0.9521 B( 76-C , 77-C ) :   0.9001 B( 76-C , 82-H ) :   0.9648 
B( 76-C , 83-H ) :   0.9402 B( 77-C , 78-C ) :   0.8958 B( 77-C , 84-H ) :   0.9697 
B( 77-C , 85-H ) :   0.9400 B( 78-C , 79-C ) :   0.9044 B( 78-C , 86-H ) :   0.9611 
B( 78-C , 87-H ) :   0.9472 B( 79-C , 88-H ) :   0.9495 B( 79-C , 89-H ) :   0.9562 



                *******************************************
                * 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 :   -0.204253
   1 C :   -0.209880
   2 C :   -0.189764
   3 C :   -0.204798
   4 C :   -0.282438
   5 H :    0.107617
   6 H :    0.118078
   7 H :    0.113960
   8 H :    0.102276
   9 H :    0.109111
  10 H :    0.111827
  11 H :    0.106636
  12 H :    0.107711
  13 H :    0.110878
  14 H :    0.105725
  15 C :   -0.216164
  16 C :   -0.244546
  17 C :   -0.169659
  18 C :   -0.201727
  19 C :   -0.243377
  20 H :    0.111196
  21 H :    0.117053
  22 H :    0.108683
  23 H :    0.113744
  24 H :    0.104631
  25 H :    0.114780
  26 H :    0.114950
  27 H :    0.067523
  28 H :    0.115522
  29 H :    0.107369
  30 C :   -0.184312
  31 C :   -0.256333
  32 C :   -0.292533
  33 C :   -0.095254
  34 C :   -0.273408
  35 H :    0.106496
  36 H :    0.122527
  37 H :    0.121661
  38 H :    0.108655
  39 H :    0.124484
  40 H :    0.117422
  41 H :    0.071223
  42 H :    0.113787
  43 H :    0.119334
  44 H :    0.093685
  45 C :   -0.205609
  46 C :   -0.229371
  47 C :   -0.212973
  48 C :   -0.233779
  49 C :   -0.207840
  50 H :    0.113459
  51 H :    0.107857
  52 H :    0.114355
  53 H :    0.106164
  54 H :    0.106585
  55 H :    0.112140
  56 H :    0.105005
  57 H :    0.104528
  58 H :    0.106951
  59 H :    0.114160
  60 C :   -0.224055
  61 C :   -0.223065
  62 C :   -0.187590
  63 C :   -0.260491
  64 C :   -0.197388
  65 H :    0.094256
  66 H :    0.121009
  67 H :    0.097963
  68 H :    0.107437
  69 H :    0.109708
  70 H :    0.102423
  71 H :    0.124799
  72 H :    0.108991
  73 H :    0.108342
  74 H :    0.117845
  75 C :   -0.231158
  76 C :   -0.147600
  77 C :   -0.231417
  78 C :   -0.221121
  79 C :   -0.232371
  80 H :    0.111985
  81 H :    0.114187
  82 H :    0.058733
  83 H :    0.110581
  84 H :    0.098081
  85 H :    0.118742
  86 H :    0.108584
  87 H :    0.119083
  88 H :    0.114292
  89 H :    0.107486
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.287388
   1 C :   -0.268688
   2 C :   -0.260779
   3 C :   -0.251305
   4 C :   -0.290226
   5 H :    0.138137
   6 H :    0.136687
   7 H :    0.133482
   8 H :    0.141948
   9 H :    0.137244
  10 H :    0.134306
  11 H :    0.138519
  12 H :    0.131150
  13 H :    0.124487
  14 H :    0.131460
  15 C :   -0.243650
  16 C :   -0.258257
  17 C :   -0.269572
  18 C :   -0.271259
  19 C :   -0.278826
  20 H :    0.136855
  21 H :    0.122219
  22 H :    0.135351
  23 H :    0.128879
  24 H :    0.134358
  25 H :    0.132022
  26 H :    0.134096
  27 H :    0.133220
  28 H :    0.126164
  29 H :    0.132875
  30 C :   -0.261879
  31 C :   -0.273421
  32 C :   -0.257597
  33 C :   -0.261671
  34 C :   -0.265473
  35 H :    0.135175
  36 H :    0.140213
  37 H :    0.130351
  38 H :    0.141611
  39 H :    0.125153
  40 H :    0.129659
  41 H :    0.135025
  42 H :    0.124769
  43 H :    0.142827
  44 H :    0.128103
  45 C :   -0.255663
  46 C :   -0.263030
  47 C :   -0.270092
  48 C :   -0.265841
  49 C :   -0.235083
  50 H :    0.138998
  51 H :    0.122599
  52 H :    0.127803
  53 H :    0.138673
  54 H :    0.123689
  55 H :    0.134341
  56 H :    0.124544
  57 H :    0.129313
  58 H :    0.137138
  59 H :    0.111870
  60 C :   -0.283766
  61 C :   -0.301412
  62 C :   -0.256119
  63 C :   -0.240139
  64 C :   -0.242253
  65 H :    0.142482
  66 H :    0.136255
  67 H :    0.133127
  68 H :    0.144589
  69 H :    0.134811
  70 H :    0.128965
  71 H :    0.127202
  72 H :    0.128647
  73 H :    0.125153
  74 H :    0.123281
  75 C :   -0.260035
  76 C :   -0.251854
  77 C :   -0.272478
  78 C :   -0.265631
  79 C :   -0.263004
  80 H :    0.133410
  81 H :    0.129897
  82 H :    0.128541
  83 H :    0.140541
  84 H :    0.127743
  85 H :    0.129135
  86 H :    0.134767
  87 H :    0.130484
  88 H :    0.131467
  89 H :    0.130579

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.744798  s :     2.744798
      pz      :     1.001074  p :     3.023342
      px      :     1.018720
      py      :     1.003548
      dz2     :     0.094427  d :     0.464564
      dxz     :     0.109165
      dyz     :     0.083128
      dx2y2   :     0.086363
      dxy     :     0.091481
      f0      :     0.006646  f :     0.054683
      f+1     :     0.007169
      f-1     :     0.010174
      f+2     :     0.009659
      f-2     :     0.006813
      f+3     :     0.008335
      f-3     :     0.005888
  1 C s       :     2.773304  s :     2.773304
      pz      :     1.000500  p :     3.012927
      px      :     1.000240
      py      :     1.012187
      dz2     :     0.096119  d :     0.432587
      dxz     :     0.051200
      dyz     :     0.116078
      dx2y2   :     0.099716
      dxy     :     0.069475
      f0      :     0.007378  f :     0.049870
      f+1     :     0.006460
      f-1     :     0.008888
      f+2     :     0.006579
      f-2     :     0.005968
      f+3     :     0.009412
      f-3     :     0.005186
  2 C s       :     2.779929  s :     2.779929
      pz      :     1.002497  p :     3.021243
      px      :     1.000239
      py      :     1.018507
      dz2     :     0.094598  d :     0.412191
      dxz     :     0.054270
      dyz     :     0.070580
      dx2y2   :     0.083932
      dxy     :     0.108811
      f0      :     0.005659  f :     0.047416
      f+1     :     0.006015
      f-1     :     0.004341
      f+2     :     0.009843
      f-2     :     0.006031
      f+3     :     0.006885
      f-3     :     0.008641
  3 C s       :     2.791453  s :     2.791453
      pz      :     1.005276  p :     3.012520
      px      :     1.002914
      py      :     1.004331
      dz2     :     0.076561  d :     0.403379
      dxz     :     0.092752
      dyz     :     0.078912
      dx2y2   :     0.108029
      dxy     :     0.047125
      f0      :     0.008730  f :     0.043953
      f+1     :     0.004736
      f-1     :     0.005196
      f+2     :     0.006400
      f-2     :     0.007428
      f+3     :     0.006083
      f-3     :     0.005380
  4 C s       :     2.748162  s :     2.748162
      pz      :     1.001706  p :     3.038173
      px      :     1.016646
      py      :     1.019821
      dz2     :     0.091457  d :     0.449514
      dxz     :     0.070746
      dyz     :     0.107385
      dx2y2   :     0.099197
      dxy     :     0.080729
      f0      :     0.005793  f :     0.054378
      f+1     :     0.006978
      f-1     :     0.010058
      f+2     :     0.005511
      f-2     :     0.010416
      f+3     :     0.005365
      f-3     :     0.010257
  5 H s       :     0.790631  s :     0.790631
      pz      :     0.027674  p :     0.071231
      px      :     0.025573
      py      :     0.017985
  6 H s       :     0.796988  s :     0.796988
      pz      :     0.014910  p :     0.066325
      px      :     0.020451
      py      :     0.030964
  7 H s       :     0.802968  s :     0.802968
      pz      :     0.028293  p :     0.063550
      px      :     0.015003
      py      :     0.020254
  8 H s       :     0.799513  s :     0.799513
      pz      :     0.012824  p :     0.058539
      px      :     0.032933
      py      :     0.012782
  9 H s       :     0.799086  s :     0.799086
      pz      :     0.034595  p :     0.063670
      px      :     0.014978
      py      :     0.014097
 10 H s       :     0.801015  s :     0.801015
      pz      :     0.015470  p :     0.064678
      px      :     0.028406
      py      :     0.020803
 11 H s       :     0.800091  s :     0.800091
      pz      :     0.016477  p :     0.061390
      px      :     0.031668
      py      :     0.013245
 12 H s       :     0.803775  s :     0.803775
      pz      :     0.018019  p :     0.065075
      px      :     0.014245
      py      :     0.032811
 13 H s       :     0.803669  s :     0.803669
      pz      :     0.017137  p :     0.071843
      px      :     0.035423
      py      :     0.019284
 14 H s       :     0.798896  s :     0.798896
      pz      :     0.030431  p :     0.069644
      px      :     0.020238
      py      :     0.018974
 15 C s       :     2.800518  s :     2.800518
      pz      :     1.013962  p :     3.024778
      px      :     0.996710
      py      :     1.014105
      dz2     :     0.087873  d :     0.376063
      dxz     :     0.088970
      dyz     :     0.039934
      dx2y2   :     0.083571
      dxy     :     0.075715
      f0      :     0.004070  f :     0.042291
      f+1     :     0.007299
      f-1     :     0.005254
      f+2     :     0.005206
      f-2     :     0.008831
      f+3     :     0.006909
      f-3     :     0.004721
 16 C s       :     2.789743  s :     2.789743
      pz      :     1.016538  p :     3.020962
      px      :     1.000074
      py      :     1.004350
      dz2     :     0.084850  d :     0.403126
      dxz     :     0.075025
      dyz     :     0.082950
      dx2y2   :     0.062271
      dxy     :     0.098028
      f0      :     0.006247  f :     0.044426
      f+1     :     0.005669
      f-1     :     0.007351
      f+2     :     0.005056
      f-2     :     0.007180
      f+3     :     0.005328
      f-3     :     0.007596
 17 C s       :     2.760249  s :     2.760249
      pz      :     1.015816  p :     3.033278
      px      :     1.006114
      py      :     1.011348
      dz2     :     0.077818  d :     0.425819
      dxz     :     0.112325
      dyz     :     0.059553
      dx2y2   :     0.107187
      dxy     :     0.068936
      f0      :     0.005636  f :     0.050226
      f+1     :     0.008622
      f-1     :     0.005958
      f+2     :     0.007235
      f-2     :     0.007463
      f+3     :     0.006477
      f-3     :     0.008834
 18 C s       :     2.774479  s :     2.774479
      pz      :     1.011208  p :     3.018441
      px      :     1.000394
      py      :     1.006839
      dz2     :     0.106040  d :     0.429599
      dxz     :     0.062576
      dyz     :     0.058047
      dx2y2   :     0.085587
      dxy     :     0.117348
      f0      :     0.006324  f :     0.048740
      f+1     :     0.003930
      f-1     :     0.005078
      f+2     :     0.008988
      f-2     :     0.008340
      f+3     :     0.008679
      f-3     :     0.007401
 19 C s       :     2.773161  s :     2.773161
      pz      :     1.017551  p :     3.030338
      px      :     0.998609
      py      :     1.014178
      dz2     :     0.071781  d :     0.428168
      dxz     :     0.078957
      dyz     :     0.107063
      dx2y2   :     0.108884
      dxy     :     0.061483
      f0      :     0.007880  f :     0.047159
      f+1     :     0.004945
      f-1     :     0.006872
      f+2     :     0.007315
      f-2     :     0.006168
      f+3     :     0.007968
      f-3     :     0.006012
 20 H s       :     0.803831  s :     0.803831
      pz      :     0.028791  p :     0.059314
      px      :     0.017327
      py      :     0.013195
 21 H s       :     0.806344  s :     0.806344
      pz      :     0.016038  p :     0.071437
      px      :     0.017971
      py      :     0.037428
 22 H s       :     0.800468  s :     0.800468
      pz      :     0.016637  p :     0.064181
      px      :     0.026321
      py      :     0.021224
 23 H s       :     0.806028  s :     0.806028
      pz      :     0.031915  p :     0.065094
      px      :     0.016208
      py      :     0.016971
 24 H s       :     0.795127  s :     0.795127
      pz      :     0.029116  p :     0.070515
      px      :     0.024466
      py      :     0.016933
 25 H s       :     0.799095  s :     0.799095
      pz      :     0.017151  p :     0.068883
      px      :     0.015806
      py      :     0.035926
 26 H s       :     0.802119  s :     0.802119
      pz      :     0.036161  p :     0.063785
      px      :     0.014106
      py      :     0.013517
 27 H s       :     0.804985  s :     0.804985
      pz      :     0.015515  p :     0.061795
      px      :     0.022271
      py      :     0.024009
 28 H s       :     0.805147  s :     0.805147
      pz      :     0.023885  p :     0.068689
      px      :     0.016354
      py      :     0.028450
 29 H s       :     0.802489  s :     0.802489
      pz      :     0.017931  p :     0.064636
      px      :     0.032046
      py      :     0.014660
 30 C s       :     2.790152  s :     2.790152
      pz      :     1.002563  p :     3.030751
      px      :     1.019445
      py      :     1.008742
      dz2     :     0.088237  d :     0.397365
      dxz     :     0.074851
      dyz     :     0.099850
      dx2y2   :     0.084681
      dxy     :     0.049747
      f0      :     0.008534  f :     0.043612
      f+1     :     0.005601
      f-1     :     0.006283
      f+2     :     0.006539
      f-2     :     0.008923
      f+3     :     0.004684
      f-3     :     0.003047
 31 C s       :     2.790495  s :     2.790495
      pz      :     1.000890  p :     3.020879
      px      :     1.010777
      py      :     1.009212
      dz2     :     0.067620  d :     0.418210
      dxz     :     0.106026
      dyz     :     0.100496
      dx2y2   :     0.061318
      dxy     :     0.082751
      f0      :     0.007170  f :     0.043837
      f+1     :     0.007256
      f-1     :     0.005656
      f+2     :     0.005749
      f-2     :     0.006986
      f+3     :     0.006759
      f-3     :     0.004261
 32 C s       :     2.787656  s :     2.787656
      pz      :     1.008624  p :     3.028030
      px      :     1.001901
      py      :     1.017506
      dz2     :     0.079222  d :     0.398564
      dxz     :     0.072853
      dyz     :     0.092357
      dx2y2   :     0.064711
      dxy     :     0.089421
      f0      :     0.006228  f :     0.043346
      f+1     :     0.008024
      f-1     :     0.005120
      f+2     :     0.007301
      f-2     :     0.005471
      f+3     :     0.004342
      f-3     :     0.006861
 33 C s       :     2.773807  s :     2.773807
      pz      :     1.009231  p :     3.029466
      px      :     1.011554
      py      :     1.008681
      dz2     :     0.074646  d :     0.412375
      dxz     :     0.104498
      dyz     :     0.072653
      dx2y2   :     0.076969
      dxy     :     0.083609
      f0      :     0.006911  f :     0.046022
      f+1     :     0.005622
      f-1     :     0.007530
      f+2     :     0.007732
      f-2     :     0.006220
      f+3     :     0.007455
      f-3     :     0.004553
 34 C s       :     2.801842  s :     2.801842
      pz      :     0.996231  p :     3.018832
      px      :     1.014996
      py      :     1.007605
      dz2     :     0.080858  d :     0.401711
      dxz     :     0.071932
      dyz     :     0.095281
      dx2y2   :     0.065218
      dxy     :     0.088421
      f0      :     0.005864  f :     0.043089
      f+1     :     0.005602
      f-1     :     0.007393
      f+2     :     0.005103
      f-2     :     0.006831
      f+3     :     0.004668
      f-3     :     0.007628
 35 H s       :     0.798093  s :     0.798093
      pz      :     0.017583  p :     0.066731
      px      :     0.017527
      py      :     0.031621
 36 H s       :     0.799828  s :     0.799828
      pz      :     0.013841  p :     0.059959
      px      :     0.033295
      py      :     0.012823
 37 H s       :     0.801338  s :     0.801338
      pz      :     0.027540  p :     0.068311
      px      :     0.021256
      py      :     0.019515
 38 H s       :     0.802376  s :     0.802376
      pz      :     0.016221  p :     0.056013
      px      :     0.016349
      py      :     0.023443
 39 H s       :     0.804190  s :     0.804190
      pz      :     0.027111  p :     0.070657
      px      :     0.016201
      py      :     0.027345
 40 H s       :     0.806984  s :     0.806984
      pz      :     0.013730  p :     0.063357
      px      :     0.030152
      py      :     0.019475
 41 H s       :     0.799506  s :     0.799506
      pz      :     0.016270  p :     0.065469
      px      :     0.018716
      py      :     0.030483
 42 H s       :     0.801225  s :     0.801225
      pz      :     0.026343  p :     0.074006
      px      :     0.030812
      py      :     0.016851
 43 H s       :     0.803400  s :     0.803400
      pz      :     0.012737  p :     0.053772
      px      :     0.023414
      py      :     0.017622
 44 H s       :     0.806427  s :     0.806427
      pz      :     0.029970  p :     0.065471
      px      :     0.017962
      py      :     0.017538
 45 C s       :     2.781419  s :     2.781419
      pz      :     1.034469  p :     3.029772
      px      :     0.995732
      py      :     0.999572
      dz2     :     0.069928  d :     0.399650
      dxz     :     0.065458
      dyz     :     0.064780
      dx2y2   :     0.097410
      dxy     :     0.102073
      f0      :     0.007096  f :     0.044822
      f+1     :     0.002984
      f-1     :     0.003887
      f+2     :     0.006694
      f-2     :     0.006171
      f+3     :     0.010219
      f-3     :     0.007770
 46 C s       :     2.780857  s :     2.780857
      pz      :     1.023571  p :     3.023642
      px      :     1.002977
      py      :     0.997093
      dz2     :     0.045978  d :     0.412564
      dxz     :     0.082737
      dyz     :     0.091072
      dx2y2   :     0.094496
      dxy     :     0.098281
      f0      :     0.003801  f :     0.045968
      f+1     :     0.006218
      f-1     :     0.005944
      f+2     :     0.006017
      f-2     :     0.005702
      f+3     :     0.009456
      f-3     :     0.008829
 47 C s       :     2.771353  s :     2.771353
      pz      :     1.021363  p :     3.029796
      px      :     0.999803
      py      :     1.008630
      dz2     :     0.054758  d :     0.420490
      dxz     :     0.072237
      dyz     :     0.100186
      dx2y2   :     0.093800
      dxy     :     0.099508
      f0      :     0.005172  f :     0.048453
      f+1     :     0.005384
      f-1     :     0.005189
      f+2     :     0.005238
      f-2     :     0.007475
      f+3     :     0.008430
      f-3     :     0.011566
 48 C s       :     2.781760  s :     2.781760
      pz      :     1.028756  p :     3.021783
      px      :     0.997532
      py      :     0.995494
      dz2     :     0.072222  d :     0.416641
      dxz     :     0.063274
      dyz     :     0.073644
      dx2y2   :     0.115026
      dxy     :     0.092476
      f0      :     0.006634  f :     0.045657
      f+1     :     0.002801
      f-1     :     0.004893
      f+2     :     0.007474
      f-2     :     0.005964
      f+3     :     0.007798
      f-3     :     0.010094
 49 C s       :     2.788860  s :     2.788860
      pz      :     1.031546  p :     3.030428
      px      :     0.989480
      py      :     1.009402
      dz2     :     0.047560  d :     0.373463
      dxz     :     0.073856
      dyz     :     0.084044
      dx2y2   :     0.080035
      dxy     :     0.087968
      f0      :     0.003414  f :     0.042331
      f+1     :     0.007188
      f-1     :     0.005029
      f+2     :     0.004495
      f-2     :     0.005042
      f+3     :     0.008893
      f-3     :     0.008271
 50 H s       :     0.800934  s :     0.800934
      pz      :     0.019815  p :     0.060068
      px      :     0.024564
      py      :     0.015689
 51 H s       :     0.802875  s :     0.802875
      pz      :     0.038422  p :     0.074526
      px      :     0.018333
      py      :     0.017772
 52 H s       :     0.804851  s :     0.804851
      pz      :     0.028973  p :     0.067345
      px      :     0.017061
      py      :     0.021311
 53 H s       :     0.798290  s :     0.798290
      pz      :     0.027261  p :     0.063038
      px      :     0.020562
      py      :     0.015214
 54 H s       :     0.806245  s :     0.806245
      pz      :     0.026193  p :     0.070066
      px      :     0.020902
      py      :     0.022972
 55 H s       :     0.801781  s :     0.801781
      pz      :     0.031952  p :     0.063878
      px      :     0.013821
      py      :     0.018105
 56 H s       :     0.808873  s :     0.808873
      pz      :     0.020335  p :     0.066583
      px      :     0.031709
      py      :     0.014539
 57 H s       :     0.803957  s :     0.803957
      pz      :     0.034984  p :     0.066730
      px      :     0.016593
      py      :     0.015153
 58 H s       :     0.800604  s :     0.800604
      pz      :     0.028297  p :     0.062258
      px      :     0.018757
      py      :     0.015204
 59 H s       :     0.809453  s :     0.809453
      pz      :     0.031283  p :     0.078677
      px      :     0.018295
      py      :     0.029099
 60 C s       :     2.783183  s :     2.783183
      pz      :     1.004699  p :     3.019589
      px      :     1.011297
      py      :     1.003593
      dz2     :     0.052028  d :     0.432701
      dxz     :     0.109879
      dyz     :     0.089329
      dx2y2   :     0.081717
      dxy     :     0.099749
      f0      :     0.003841  f :     0.048292
      f+1     :     0.007407
      f-1     :     0.007696
      f+2     :     0.005089
      f-2     :     0.007068
      f+3     :     0.008034
      f-3     :     0.009157
 61 C s       :     2.774687  s :     2.774687
      pz      :     1.009051  p :     3.016593
      px      :     1.009232
      py      :     0.998310
      dz2     :     0.114935  d :     0.457952
      dxz     :     0.098083
      dyz     :     0.048070
      dx2y2   :     0.098792
      dxy     :     0.098074
      f0      :     0.004053  f :     0.052179
      f+1     :     0.009671
      f-1     :     0.005618
      f+2     :     0.007600
      f-2     :     0.009697
      f+3     :     0.009260
      f-3     :     0.006280
 62 C s       :     2.785102  s :     2.785102
      pz      :     1.014752  p :     3.025824
      px      :     1.012775
      py      :     0.998296
      dz2     :     0.057049  d :     0.400788
      dxz     :     0.090104
      dyz     :     0.097044
      dx2y2   :     0.096377
      dxy     :     0.060214
      f0      :     0.006007  f :     0.044406
      f+1     :     0.007315
      f-1     :     0.005520
      f+2     :     0.006815
      f-2     :     0.005651
      f+3     :     0.006541
      f-3     :     0.006558
 63 C s       :     2.811041  s :     2.811041
      pz      :     1.025275  p :     3.029199
      px      :     0.999178
      py      :     1.004747
      dz2     :     0.096088  d :     0.360876
      dxz     :     0.041039
      dyz     :     0.056312
      dx2y2   :     0.074960
      dxy     :     0.092477
      f0      :     0.004937  f :     0.039023
      f+1     :     0.003434
      f-1     :     0.005072
      f+2     :     0.006820
      f-2     :     0.005733
      f+3     :     0.006410
      f-3     :     0.006618
 64 C s       :     2.787844  s :     2.787844
      pz      :     1.029665  p :     3.031369
      px      :     0.992189
      py      :     1.009515
      dz2     :     0.046937  d :     0.382483
      dxz     :     0.073923
      dyz     :     0.095813
      dx2y2   :     0.083257
      dxy     :     0.082553
      f0      :     0.003485  f :     0.040557
      f+1     :     0.006499
      f-1     :     0.005468
      f+2     :     0.005857
      f-2     :     0.004852
      f+3     :     0.006965
      f-3     :     0.007432
 65 H s       :     0.800427  s :     0.800427
      pz      :     0.020510  p :     0.057091
      px      :     0.017092
      py      :     0.019489
 66 H s       :     0.798161  s :     0.798161
      pz      :     0.028351  p :     0.065584
      px      :     0.022762
      py      :     0.014470
 67 H s       :     0.803610  s :     0.803610
      pz      :     0.033138  p :     0.063263
      px      :     0.014994
      py      :     0.015131
 68 H s       :     0.798426  s :     0.798426
      pz      :     0.011334  p :     0.056985
      px      :     0.016365
      py      :     0.029286
 69 H s       :     0.800441  s :     0.800441
      pz      :     0.023016  p :     0.064748
      px      :     0.028040
      py      :     0.013691
 70 H s       :     0.799418  s :     0.799418
      pz      :     0.024555  p :     0.071617
      px      :     0.017255
      py      :     0.029807
 71 H s       :     0.808694  s :     0.808694
      pz      :     0.014285  p :     0.064104
      px      :     0.029156
      py      :     0.020663
 72 H s       :     0.806471  s :     0.806471
      pz      :     0.035950  p :     0.064882
      px      :     0.013764
      py      :     0.015168
 73 H s       :     0.802705  s :     0.802705
      pz      :     0.026313  p :     0.072142
      px      :     0.016927
      py      :     0.028902
 74 H s       :     0.806367  s :     0.806367
      pz      :     0.031790  p :     0.070352
      px      :     0.019330
      py      :     0.019233
 75 C s       :     2.767210  s :     2.767210
      pz      :     1.005027  p :     3.029797
      px      :     1.003144
      py      :     1.021625
      dz2     :     0.068669  d :     0.414925
      dxz     :     0.107599
      dyz     :     0.087801
      dx2y2   :     0.081594
      dxy     :     0.069261
      f0      :     0.010008  f :     0.048104
      f+1     :     0.007817
      f-1     :     0.004857
      f+2     :     0.006350
      f-2     :     0.007459
      f+3     :     0.006553
      f-3     :     0.005060
 76 C s       :     2.769794  s :     2.769794
      pz      :     1.004320  p :     3.024770
      px      :     1.000725
      py      :     1.019725
      dz2     :     0.091234  d :     0.410228
      dxz     :     0.091798
      dyz     :     0.085547
      dx2y2   :     0.070829
      dxy     :     0.070820
      f0      :     0.008530  f :     0.047063
      f+1     :     0.009478
      f-1     :     0.006646
      f+2     :     0.006447
      f-2     :     0.004904
      f+3     :     0.004964
      f-3     :     0.006094
 77 C s       :     2.767153  s :     2.767153
      pz      :     0.991987  p :     3.019600
      px      :     1.008282
      py      :     1.019331
      dz2     :     0.100569  d :     0.435726
      dxz     :     0.108183
      dyz     :     0.072912
      dx2y2   :     0.102847
      dxy     :     0.051214
      f0      :     0.007339  f :     0.049999
      f+1     :     0.009940
      f-1     :     0.009163
      f+2     :     0.006366
      f-2     :     0.006012
      f+3     :     0.004509
      f-3     :     0.006669
 78 C s       :     2.769705  s :     2.769705
      pz      :     0.996103  p :     3.027034
      px      :     1.011523
      py      :     1.019408
      dz2     :     0.072485  d :     0.420475
      dxz     :     0.091957
      dyz     :     0.099332
      dx2y2   :     0.075163
      dxy     :     0.081538
      f0      :     0.006864  f :     0.048418
      f+1     :     0.009962
      f-1     :     0.005119
      f+2     :     0.006502
      f-2     :     0.005835
      f+3     :     0.009876
      f-3     :     0.004260
 79 C s       :     2.774546  s :     2.774546
      pz      :     0.993751  p :     3.020888
      px      :     0.998014
      py      :     1.029123
      dz2     :     0.113670  d :     0.420961
      dxz     :     0.090526
      dyz     :     0.077736
      dx2y2   :     0.093742
      dxy     :     0.045286
      f0      :     0.007783  f :     0.046610
      f+1     :     0.008526
      f-1     :     0.008126
      f+2     :     0.007202
      f-2     :     0.007481
      f+3     :     0.002444
      f-3     :     0.005047
 80 H s       :     0.797224  s :     0.797224
      pz      :     0.019106  p :     0.069366
      px      :     0.015635
      py      :     0.034624
 81 H s       :     0.802848  s :     0.802848
      pz      :     0.023109  p :     0.067255
      px      :     0.023491
      py      :     0.020655
 82 H s       :     0.796851  s :     0.796851
      pz      :     0.021096  p :     0.074608
      px      :     0.016847
      py      :     0.036665
 83 H s       :     0.797483  s :     0.797483
      pz      :     0.015305  p :     0.061976
      px      :     0.026076
      py      :     0.020595
 84 H s       :     0.804684  s :     0.804684
      pz      :     0.015993  p :     0.067574
      px      :     0.015898
      py      :     0.035683
 85 H s       :     0.805692  s :     0.805692
      pz      :     0.018200  p :     0.065173
      px      :     0.030164
      py      :     0.016809
 86 H s       :     0.795967  s :     0.795967
      pz      :     0.018026  p :     0.069266
      px      :     0.019691
      py      :     0.031549
 87 H s       :     0.804126  s :     0.804126
      pz      :     0.027570  p :     0.065390
      px      :     0.015420
      py      :     0.022400
 88 H s       :     0.804151  s :     0.804151
      pz      :     0.013257  p :     0.064382
      px      :     0.033954
      py      :     0.017171
 89 H s       :     0.801573  s :     0.801573
      pz      :     0.015850  p :     0.067847
      px      :     0.016104
      py      :     0.035893


                      *****************************
                      * 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      6.2043     6.0000    -0.2043     3.9666     3.6593     0.3072
  1 C      6.2099     6.0000    -0.2099     4.0039     3.6892     0.3147
  2 C      6.1898     6.0000    -0.1898     4.0216     3.7100     0.3116
  3 C      6.2048     6.0000    -0.2048     3.9674     3.6434     0.3239
  4 C      6.2824     6.0000    -0.2824     3.9724     3.6626     0.3098
  5 H      0.8924     1.0000     0.1076     0.9744     0.9250     0.0494
  6 H      0.8819     1.0000     0.1181     0.9753     0.9255     0.0499
  7 H      0.8860     1.0000     0.1140     0.9768     0.9262     0.0506
  8 H      0.8977     1.0000     0.1023     0.9778     0.9243     0.0534
  9 H      0.8909     1.0000     0.1091     0.9814     0.9304     0.0509
 10 H      0.8882     1.0000     0.1118     0.9786     0.9284     0.0502
 11 H      0.8934     1.0000     0.1066     0.9876     0.9345     0.0531
 12 H      0.8923     1.0000     0.1077     0.9802     0.9284     0.0517
 13 H      0.8891     1.0000     0.1109     0.9734     0.9249     0.0485
 14 H      0.8943     1.0000     0.1057     0.9772     0.9286     0.0486
 15 C      6.2162     6.0000    -0.2162     3.9767     3.6537     0.3230
 16 C      6.2445     6.0000    -0.2445     3.9933     3.6703     0.3230
 17 C      6.1697     6.0000    -0.1697     3.9718     3.6665     0.3053
 18 C      6.2017     6.0000    -0.2017     3.9684     3.6524     0.3159
 19 C      6.2434     6.0000    -0.2434     3.9735     3.6560     0.3175
 20 H      0.8888     1.0000     0.1112     0.9771     0.9238     0.0534
 21 H      0.8829     1.0000     0.1171     0.9823     0.9342     0.0481
 22 H      0.8913     1.0000     0.1087     0.9757     0.9241     0.0516
 23 H      0.8863     1.0000     0.1137     0.9810     0.9301     0.0509
 24 H      0.8954     1.0000     0.1046     0.9809     0.9324     0.0485
 25 H      0.8852     1.0000     0.1148     0.9820     0.9332     0.0488
 26 H      0.8850     1.0000     0.1150     0.9779     0.9271     0.0508
 27 H      0.9325     1.0000     0.0675     0.9936     0.9363     0.0574
 28 H      0.8845     1.0000     0.1155     0.9752     0.9256     0.0497
 29 H      0.8926     1.0000     0.1074     0.9735     0.9213     0.0522
 30 C      6.1843     6.0000    -0.1843     3.9965     3.6765     0.3200
 31 C      6.2563     6.0000    -0.2563     4.0109     3.6816     0.3293
 32 C      6.2925     6.0000    -0.2925     4.0108     3.6847     0.3261
 33 C      6.0953     6.0000    -0.0953     3.9738     3.6622     0.3116
 34 C      6.2734     6.0000    -0.2734     4.0469     3.7136     0.3333
 35 H      0.8935     1.0000     0.1065     0.9848     0.9335     0.0513
 36 H      0.8775     1.0000     0.1225     0.9767     0.9243     0.0523
 37 H      0.8783     1.0000     0.1217     0.9759     0.9250     0.0509
 38 H      0.8913     1.0000     0.1087     0.9712     0.9151     0.0561
 39 H      0.8755     1.0000     0.1245     0.9759     0.9265     0.0494
 40 H      0.8826     1.0000     0.1174     0.9737     0.9223     0.0514
 41 H      0.9288     1.0000     0.0712     1.0078     0.9554     0.0524
 42 H      0.8862     1.0000     0.1138     0.9819     0.9341     0.0478
 43 H      0.8807     1.0000     0.1193     0.9728     0.9161     0.0566
 44 H      0.9063     1.0000     0.0937     0.9920     0.9385     0.0535
 45 C      6.2056     6.0000    -0.2056     3.9913     3.6786     0.3127
 46 C      6.2294     6.0000    -0.2294     3.9726     3.6565     0.3161
 47 C      6.2130     6.0000    -0.2130     3.9571     3.6455     0.3115
 48 C      6.2338     6.0000    -0.2338     3.9444     3.6239     0.3205
 49 C      6.2078     6.0000    -0.2078     3.9895     3.6731     0.3164
 50 H      0.8865     1.0000     0.1135     0.9777     0.9257     0.0520
 51 H      0.8921     1.0000     0.1079     0.9845     0.9363     0.0481
 52 H      0.8856     1.0000     0.1144     0.9786     0.9289     0.0497
 53 H      0.8938     1.0000     0.1062     0.9775     0.9249     0.0526
 54 H      0.8934     1.0000     0.1066     0.9832     0.9334     0.0498
 55 H      0.8879     1.0000     0.1121     0.9773     0.9269     0.0503
 56 H      0.8950     1.0000     0.1050     0.9826     0.9298     0.0528
 57 H      0.8955     1.0000     0.1045     0.9781     0.9270     0.0511
 58 H      0.8930     1.0000     0.1070     0.9822     0.9299     0.0523
 59 H      0.8858     1.0000     0.1142     0.9887     0.9426     0.0461
 60 C      6.2241     6.0000    -0.2241     3.9792     3.6579     0.3213
 61 C      6.2231     6.0000    -0.2231     3.9530     3.6343     0.3187
 62 C      6.1876     6.0000    -0.1876     3.9878     3.6710     0.3168
 63 C      6.2605     6.0000    -0.2605     4.0188     3.6905     0.3283
 64 C      6.1974     6.0000    -0.1974     4.0052     3.6883     0.3169
 65 H      0.9057     1.0000     0.0943     0.9786     0.9234     0.0552
 66 H      0.8790     1.0000     0.1210     0.9880     0.9364     0.0515
 67 H      0.9020     1.0000     0.0980     0.9804     0.9289     0.0514
 68 H      0.8926     1.0000     0.1074     0.9748     0.9210     0.0538
 69 H      0.8903     1.0000     0.1097     0.9795     0.9283     0.0512
 70 H      0.8976     1.0000     0.1024     0.9846     0.9354     0.0492
 71 H      0.8752     1.0000     0.1248     0.9757     0.9252     0.0506
 72 H      0.8910     1.0000     0.1090     0.9766     0.9249     0.0518
 73 H      0.8917     1.0000     0.1083     0.9827     0.9333     0.0494
 74 H      0.8822     1.0000     0.1178     0.9770     0.9285     0.0485
 75 C      6.2312     6.0000    -0.2312     4.0085     3.6977     0.3108
 76 C      6.1476     6.0000    -0.1476     3.9596     3.6520     0.3076
 77 C      6.2314     6.0000    -0.2314     3.9887     3.6710     0.3177
 78 C      6.2211     6.0000    -0.2211     3.9690     3.6556     0.3134
 79 C      6.2324     6.0000    -0.2324     3.9736     3.6574     0.3162
 80 H      0.8880     1.0000     0.1120     0.9781     0.9286     0.0495
 81 H      0.8858     1.0000     0.1142     0.9762     0.9266     0.0496
 82 H      0.9413     1.0000     0.0587     1.0233     0.9702     0.0530
 83 H      0.8894     1.0000     0.1106     0.9801     0.9288     0.0513
 84 H      0.9019     1.0000     0.0981     0.9763     0.9246     0.0517
 85 H      0.8813     1.0000     0.1187     0.9741     0.9244     0.0497
 86 H      0.8914     1.0000     0.1086     0.9768     0.9259     0.0510
 87 H      0.8809     1.0000     0.1191     0.9772     0.9276     0.0495
 88 H      0.8857     1.0000     0.1143     0.9753     0.9239     0.0515
 89 H      0.8925     1.0000     0.1075     0.9758     0.9248     0.0510

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9129 B(  0-C ,  4-C ) :   0.9105 B(  0-C ,  5-H ) :   0.9552 
B(  0-C ,  6-H ) :   0.9383 B(  1-C ,  2-C ) :   0.9435 B(  1-C ,  7-H ) :   0.9337 
B(  1-C ,  8-H ) :   0.9375 B(  2-C ,  3-C ) :   0.9257 B(  2-C ,  9-H ) :   0.9368 
B(  2-C , 10-H ) :   0.9358 B(  3-C ,  4-C ) :   0.9002 B(  3-C , 11-H ) :   0.9330 
B(  3-C , 12-H ) :   0.9410 B(  4-C , 13-H ) :   0.9376 B(  4-C , 14-H ) :   0.9492 
B( 15-C , 16-C ) :   0.9096 B( 15-C , 19-C ) :   0.9113 B( 15-C , 20-H ) :   0.9316 
B( 15-C , 21-H ) :   0.9395 B( 16-C , 17-C ) :   0.9211 B( 16-C , 22-H ) :   0.9407 
B( 16-C , 23-H ) :   0.9329 B( 17-C , 18-C ) :   0.9127 B( 17-C , 24-H ) :   0.9447 
B( 17-C , 25-H ) :   0.9338 B( 18-C , 19-C ) :   0.9071 B( 18-C , 26-H ) :   0.9328 
B( 18-C , 27-H ) :   0.9415 B( 19-C , 28-H ) :   0.9370 B( 19-C , 29-H ) :   0.9428 
B( 30-C , 31-C ) :   0.9247 B( 30-C , 34-C ) :   0.9232 B( 30-C , 35-H ) :   0.9391 
B( 30-C , 36-H ) :   0.9207 B( 31-C , 32-C ) :   0.9162 B( 31-C , 37-H ) :   0.9416 
B( 31-C , 38-H ) :   0.9272 B( 32-C , 33-C ) :   0.9050 B( 32-C , 39-H ) :   0.9419 
B( 32-C , 40-H ) :   0.9328 B( 33-C , 34-C ) :   0.9341 B( 33-C , 41-H ) :   0.9411 
B( 33-C , 42-H ) :   0.9427 B( 34-C , 43-H ) :   0.9191 B( 34-C , 44-H ) :   0.9415 
B( 45-C , 46-C ) :   0.9144 B( 45-C , 49-C ) :   0.9215 B( 45-C , 50-H ) :   0.9304 
B( 45-C , 51-H ) :   0.9491 B( 46-C , 47-C ) :   0.9063 B( 46-C , 52-H ) :   0.9406 
B( 46-C , 53-H ) :   0.9369 B( 47-C , 48-C ) :   0.8965 B( 47-C , 54-H ) :   0.9459 
B( 47-C , 55-H ) :   0.9391 B( 48-C , 49-C ) :   0.8952 B( 48-C , 56-H ) :   0.9445 
B( 48-C , 57-H ) :   0.9441 B( 49-C , 58-H ) :   0.9354 B( 49-C , 59-H ) :   0.9468 
B( 60-C , 61-C ) :   0.9059 B( 60-C , 64-C ) :   0.9258 B( 60-C , 65-H ) :   0.9255 
B( 60-C , 66-H ) :   0.9347 B( 61-C , 62-C ) :   0.9159 B( 61-C , 67-H ) :   0.9349 
B( 61-C , 68-H ) :   0.9302 B( 62-C , 63-C ) :   0.9214 B( 62-C , 69-H ) :   0.9358 
B( 62-C , 70-H ) :   0.9410 B( 63-C , 64-C ) :   0.9174 B( 63-C , 71-H ) :   0.9304 
B( 63-C , 72-H ) :   0.9380 B( 64-C , 73-H ) :   0.9404 B( 64-C , 74-H ) :   0.9372 
B( 75-C , 76-C ) :   0.9194 B( 75-C , 79-C ) :   0.9131 B( 75-C , 80-H ) :   0.9426 
B( 75-C , 81-H ) :   0.9402 B( 76-C , 77-C ) :   0.9053 B( 76-C , 82-H ) :   0.9569 
B( 76-C , 83-H ) :   0.9281 B( 77-C , 78-C ) :   0.9009 B( 77-C , 84-H ) :   0.9607 
B( 77-C , 85-H ) :   0.9260 B( 78-C , 79-C ) :   0.9120 B( 78-C , 86-H ) :   0.9478 
B( 78-C , 87-H ) :   0.9347 B( 79-C , 88-H ) :   0.9363 B( 79-C , 89-H ) :   0.9432 



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

Total time                : 1773.282 sec
Integral trafo            :   17.703 sec (  1.0%)
FC preparation            :   40.461 sec (  2.3%)
I/O of integrals          :    0.553 sec (  0.0%)
K(i,j) Operators          :  101.670 sec (  5.7%)
T(i,j) pair energies      :    9.084 sec (  0.5%)
V-calculation             :    0.119 sec (  0.0%)
V**(-1/2)                 :    0.843 sec (  0.0%)
Gamma(ia|P)               :   93.070 sec (  5.2%)
Gamma-Trafo               :    6.848 sec (  0.4%)
D(virtual)                :    2.816 sec (  0.2%)
D(internal)               :  232.202 sec ( 13.1%)
W(virtual)                :    5.629 sec (  0.3%)
W(internal)               :  525.553 sec ( 29.6%)
L(virtual)                :   91.909 sec (  5.2%)
L(internal)               :    3.650 sec (  0.2%)
G(D)                      :   21.722 sec (  1.2%)
G(Z)                      :   22.538 sec (  1.3%)
Z-Vector Solution         :   55.489 sec (  3.1%)
3-Index Derivative        :  117.208 sec (  6.6%)
2-Index Derivative        :    1.205 sec (  0.1%)
Separable Gradient (RIJ)  :   23.410 sec (  1.3%)
Separable Gradient (COSX) :  175.359 sec (  9.9%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.272015064 Eh
---------------------------------------

The final MP2 gradient
  0:   0.01933873  -0.05288689   0.00945212
  1:   0.03432602  -0.01267722   0.00075201
  2:  -0.03023872   0.00934301  -0.00043145
  3:  -0.01129453   0.01655063  -0.00375089
  4:   0.00126708   0.03706637   0.02513415
  5:   0.02475395  -0.01394019  -0.01391333
  6:  -0.00577008  -0.00504547   0.00497721
  7:  -0.00296952  -0.00253470  -0.01014282
  8:  -0.02140983  -0.00297737   0.00689721
  9:   0.00704773   0.00892034  -0.00628348
 10:  -0.00638271   0.00509373   0.00377350
 11:   0.02332159   0.00464928   0.00537624
 12:  -0.00716111   0.00037094   0.00482338
 13:  -0.02978880  -0.00396679  -0.00628366
 14:   0.00448675   0.01334245  -0.01939789
 15:  -0.02004886  -0.06083227  -0.00655993
 16:  -0.00501253   0.04329691   0.02322132
 17:  -0.01197286   0.01436149   0.01125591
 18:  -0.01542482  -0.02301312  -0.00083957
 19:  -0.02004671   0.00404951   0.00798844
 20:   0.01831676   0.01589473  -0.01765700
 21:   0.00968925   0.01691397   0.01173416
 22:   0.00171750  -0.00796416   0.00715868
 23:   0.00355825  -0.00484617  -0.00851262
 24:   0.01617224  -0.01247172  -0.01990166
 25:   0.00978813  -0.01579200   0.00079200
 26:  -0.00451503   0.00814135   0.00658941
 27:   0.00950569   0.01107989  -0.00536578
 28:   0.00606121   0.00942556  -0.01117564
 29:   0.00137106   0.00147661   0.00154299
 30:   0.01152190  -0.01387583  -0.00953559
 31:  -0.04370864   0.03700661   0.02769771
 32:   0.02848011   0.02141385  -0.00121238
 33:   0.00552636   0.01525680   0.03938382
 34:   0.02804595  -0.02646113  -0.01951910
 35:  -0.00401430   0.00405575   0.00510424
 36:  -0.01912368  -0.01031405  -0.01110315
 37:   0.00740648  -0.00952779  -0.00473181
 38:   0.01761977  -0.02017017  -0.01846993
 39:  -0.00256732  -0.01427722   0.01018589
 40:   0.01269318  -0.00205972  -0.00922847
 41:  -0.00553659  -0.00179269  -0.00412454
 42:  -0.01657141  -0.01532832  -0.03091058
 43:  -0.02525070   0.03020137   0.01733532
 44:   0.00617939   0.00503087   0.00816791
 45:   0.00750629   0.00773894  -0.04079441
 46:  -0.00479490  -0.01197216  -0.03246827
 47:  -0.00991729   0.01515393  -0.00178731
 48:   0.01099182   0.01875890  -0.00776085
 49:   0.01952740  -0.08068472   0.04323648
 50:   0.01380385  -0.00647124   0.01422941
 51:  -0.01502580   0.00929927   0.03526217
 52:  -0.00107608  -0.00307406   0.00616301
 53:  -0.00534985   0.00784433   0.01177065
 54:   0.00883458  -0.01359761   0.01297124
 55:  -0.00624444  -0.00231358   0.00675495
 56:   0.00195192   0.00436954   0.00290389
 57:   0.00113860   0.00503553  -0.00438143
 58:  -0.01672598   0.00660549  -0.01222411
 59:  -0.00355400   0.04338303  -0.03296771
 60:   0.02349869  -0.00200009   0.03078267
 61:  -0.00702942  -0.02385045  -0.00889950
 62:  -0.01254046   0.02579541  -0.01348356
 63:   0.02905531  -0.02540057  -0.01212141
 64:  -0.01762157  -0.02629126  -0.00704000
 65:  -0.00833040   0.02609874  -0.01211818
 66:   0.00360305   0.01394510   0.01612547
 67:   0.00460874  -0.00293430   0.00412230
 68:  -0.02104981   0.02021101  -0.00978061
 69:  -0.00477989  -0.01090218   0.01423630
 70:  -0.01564408  -0.01665549   0.01683811
 71:   0.01541889  -0.00364624  -0.00573149
 72:   0.00005906   0.00060724  -0.00684315
 73:  -0.00377868   0.02061691  -0.01644897
 74:   0.01471258   0.00424095   0.01107648
 75:  -0.00339852  -0.00263825  -0.02008617
 76:   0.01282897  -0.03306663  -0.00733107
 77:   0.01136426   0.00329733   0.00506554
 78:  -0.00986618   0.00850886  -0.00142030
 79:  -0.01387679  -0.00665272  -0.02667865
 80:   0.01092936  -0.01029453   0.01500262
 81:   0.00268547   0.01041348   0.00732903
 82:   0.00818026   0.02411285   0.02398834
 83:  -0.00808449   0.01309025   0.00214383
 84:   0.00462600   0.01076512   0.00303002
 85:  -0.00107827  -0.00966007   0.00578831
 86:  -0.02025313   0.00002447  -0.01226746
 87:  -0.00678914  -0.00622438   0.00447709
 88:   0.00797600   0.01049464  -0.00472209
 89:   0.00451528  -0.01251283   0.00382770

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.274696
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1571.8 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.272015063935
-------------------------   --------------------


                            ***************************************
                            *     ORCA property calculations      *
                            ***************************************

                                    ---------------------
                                    Active property flags
                                    ---------------------
   (+) Dipole Moment


------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.scfp
The origin for moment calculation is the CENTER OF MASS  = (43.576953, 43.314247 38.491896)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.08199      -0.39216      -0.48986
Nuclear contribution   :      0.08837       0.41774       0.57037
                        -----------------------------------------
Total Dipole Moment    :      0.00638       0.02558       0.08051
                        -----------------------------------------
Magnitude (a.u.)       :      0.08471
Magnitude (Debye)      :      0.21533



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003168     0.002014     0.001952 
Rotational constants in MHz :    94.972229    60.381025    58.513764 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.059861     0.059852    -0.003303 
x,y,z [Debye]:     0.152155     0.152131    -0.008397 

 

                         *** MP2 UNRELAXED DENSITY ***

------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2ur
The origin for moment calculation is the CENTER OF MASS  = (43.576953, 43.314247 38.491896)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.08177      -0.38963      -0.48948
Nuclear contribution   :      0.08837       0.41774       0.57037
                        -----------------------------------------
Total Dipole Moment    :      0.00659       0.02811       0.08089
                        -----------------------------------------
Magnitude (a.u.)       :      0.08589
Magnitude (Debye)      :      0.21831



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003168     0.002014     0.001952 
Rotational constants in MHz :    94.972229    60.381025    58.513764 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.059119     0.062166    -0.004121 
x,y,z [Debye]:     0.150269     0.158012    -0.010474 

 

                           *** MP2 RELAXED DENSITY ***

------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2re
The origin for moment calculation is the CENTER OF MASS  = (43.576953, 43.314247 38.491896)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.08657      -0.36258      -0.49578
Nuclear contribution   :      0.08837       0.41774       0.57037
                        -----------------------------------------
Total Dipole Moment    :      0.00180       0.05516       0.07459
                        -----------------------------------------
Magnitude (a.u.)       :      0.09279
Magnitude (Debye)      :      0.23584



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003168     0.002014     0.001952 
Rotational constants in MHz :    94.972229    60.381025    58.513764 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.040551     0.083136    -0.007291 
x,y,z [Debye]:     0.103072     0.211314    -0.018533 

 

Timings for individual modules:

Sum of individual times         ...     2015.107 sec (=  33.585 min)
GTO integral calculation        ...        5.411 sec (=   0.090 min)   0.3 %
SCF iterations                  ...      232.999 sec (=   3.883 min)  11.6 %
MP2 module                      ...     1776.698 sec (=  29.612 min)  88.2 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 41 seconds 491 msec
