
                                 *****************
                                 * 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  20.38  18.65  12.41  #1
| 14>   C  20.56  19.34  13.74  #2
| 15>   C  21.93  20.09  13.75  #3
| 16>   C  22.68  19.62  12.47  #4
| 17>   C  21.62  19.03  11.55  #5
| 18>   H  19.44  18.87  11.9  #6
| 19>   H  20.41  17.55  12.51  #7
| 20>   H  20.4  18.59  14.55  #8
| 21>   H  19.73  20.08  13.85  #9
| 22>   H  22.62  19.91  14.6  #10
| 23>   H  21.81  21.2  13.86  #11
| 24>   H  23.42  18.81  12.72  #12
| 25>   H  23.24  20.41  11.94  #13
| 26>   H  21.98  18.19  10.89  #14
| 27>   H  21.34  19.83  10.95  #15
| 28>   C  19.52  24.04  16.4  #16
| 29>   C  18.24  23.46  15.81  #17
| 30>   C  18.3  21.91  15.98  #18
| 31>   C  19.43  21.62  16.97  #19
| 32>   C  20.27  22.92  17.17  #20
| 33>   H  19.36  24.89  17.03  #21
| 34>   H  20.16  24.52  15.69  #22
| 35>   H  18.26  23.62  14.75  #23
| 36>   H  17.39  23.93  16.26  #24
| 37>   H  18.23  21.31  15.03  #25
| 38>   H  17.39  21.67  16.59  #26
| 39>   H  20.03  20.72  16.69  #27
| 40>   H  18.88  21.41  17.9  #28
| 41>   H  21.31  22.84  16.86  #29
| 42>   H  20.33  23.05  18.25  #30
| 43>   C  17.03  25.99  19  #31
| 44>   C  17.18  26.85  17.78  #32
| 45>   C  16.8  28.28  18.12  #33
| 46>   C  16.27  28.24  19.52  #34
| 47>   C  16.69  26.93  20.18  #35
| 48>   H  17.99  25.49  19.24  #36
| 49>   H  16.34  25.22  18.95  #37
| 50>   H  16.56  26.36  17.08  #38
| 51>   H  18.2  26.77  17.34  #39
| 52>   H  16.1  28.59  17.41  #40
| 53>   H  17.58  29.04  18.08  #41
| 54>   H  15.16  28.45  19.46  #42
| 55>   H  16.64  29.13  20.02  #43
| 56>   H  15.86  26.6  20.75  #44
| 57>   H  17.5  26.98  20.89  #45
| 58>   C  18.43  27.03  13.59  #46
| 59>   C  17.69  28.3  14.13  #47
| 60>   C  18.77  28.94  15.1  #48
| 61>   C  20.08  28.17  15.01  #49
| 62>   C  19.89  27.26  13.85  #50
| 63>   H  18.11  26.8  12.63  #51
| 64>   H  18.22  26.2  14.26  #52
| 65>   H  16.87  27.97  14.77  #53
| 66>   H  17.46  29.01  13.25  #54
| 67>   H  18.42  28.9  16.11  #55
| 68>   H  18.94  30.03  14.86  #56
| 69>   H  20.44  27.77  15.92  #57
| 70>   H  20.91  28.86  14.7  #58
| 71>   H  20.38  26.37  14.23  #59
| 72>   H  20.51  27.67  13.11  #60
| 73>   C  23.89  24.29  15.2  #61
| 74>   C  23.88  25.45  16.24  #62
| 75>   C  24.62  25.02  17.42  #63
| 76>   C  25.31  23.67  17.07  #64
| 77>   C  25.09  23.45  15.58  #65
| 78>   H  24.04  24.66  14.23  #66
| 79>   H  23.01  23.63  15.34  #67
| 80>   H  22.89  25.7  16.57  #68
| 81>   H  24.45  26.33  15.84  #69
| 82>   H  23.89  24.88  18.25  #70
| 83>   H  25.41  25.76  17.71  #71
| 84>   H  24.84  22.83  17.55  #72
| 85>   H  26.37  23.81  17.3  #73
| 86>   H  24.85  22.4  15.34  #74
| 87>   H  25.98  23.77  15.08  #75
| 88>   C  19.28  22.36  12.11  #76
| 89>   C  18.31  23.53  12.11  #77
| 90>   C  18.22  24.17  10.71  #78
| 91>   C  19.26  23.47  9.9  #79
| 92>   C  19.92  22.27  10.73  #80
| 93>   H  18.93  21.3  12.26  #81
| 94>   H  20.04  22.59  12.88  #82
| 95>   H  18.66  24.23  12.87  #83
| 96>   H  17.35  23.28  12.46  #84
| 97>   H  18.4  25.21  10.86  #85
| 98>   H  17.22  24.13  10.27  #86
| 99>   H  20.04  24.21  9.58  #87
|100>   H  18.75  23.17  8.97  #88
|101>   H  21.03  22.34  10.77  #89
|102>   H  19.69  21.41  10.11  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     20.380000   18.650000   12.410000
  C     20.560000   19.340000   13.740000
  C     21.930000   20.090000   13.750000
  C     22.680000   19.620000   12.470000
  C     21.620000   19.030000   11.550000
  H     19.440000   18.870000   11.900000
  H     20.410000   17.550000   12.510000
  H     20.400000   18.590000   14.550000
  H     19.730000   20.080000   13.850000
  H     22.620000   19.910000   14.600000
  H     21.810000   21.200000   13.860000
  H     23.420000   18.810000   12.720000
  H     23.240000   20.410000   11.940000
  H     21.980000   18.190000   10.890000
  H     21.340000   19.830000   10.950000
  C     19.520000   24.040000   16.400000
  C     18.240000   23.460000   15.810000
  C     18.300000   21.910000   15.980000
  C     19.430000   21.620000   16.970000
  C     20.270000   22.920000   17.170000
  H     19.360000   24.890000   17.030000
  H     20.160000   24.520000   15.690000
  H     18.260000   23.620000   14.750000
  H     17.390000   23.930000   16.260000
  H     18.230000   21.310000   15.030000
  H     17.390000   21.670000   16.590000
  H     20.030000   20.720000   16.690000
  H     18.880000   21.410000   17.900000
  H     21.310000   22.840000   16.860000
  H     20.330000   23.050000   18.250000
  C     17.030000   25.990000   19.000000
  C     17.180000   26.850000   17.780000
  C     16.800000   28.280000   18.120000
  C     16.270000   28.240000   19.520000
  C     16.690000   26.930000   20.180000
  H     17.990000   25.490000   19.240000
  H     16.340000   25.220000   18.950000
  H     16.560000   26.360000   17.080000
  H     18.200000   26.770000   17.340000
  H     16.100000   28.590000   17.410000
  H     17.580000   29.040000   18.080000
  H     15.160000   28.450000   19.460000
  H     16.640000   29.130000   20.020000
  H     15.860000   26.600000   20.750000
  H     17.500000   26.980000   20.890000
  C     18.430000   27.030000   13.590000
  C     17.690000   28.300000   14.130000
  C     18.770000   28.940000   15.100000
  C     20.080000   28.170000   15.010000
  C     19.890000   27.260000   13.850000
  H     18.110000   26.800000   12.630000
  H     18.220000   26.200000   14.260000
  H     16.870000   27.970000   14.770000
  H     17.460000   29.010000   13.250000
  H     18.420000   28.900000   16.110000
  H     18.940000   30.030000   14.860000
  H     20.440000   27.770000   15.920000
  H     20.910000   28.860000   14.700000
  H     20.380000   26.370000   14.230000
  H     20.510000   27.670000   13.110000
  C     23.890000   24.290000   15.200000
  C     23.880000   25.450000   16.240000
  C     24.620000   25.020000   17.420000
  C     25.310000   23.670000   17.070000
  C     25.090000   23.450000   15.580000
  H     24.040000   24.660000   14.230000
  H     23.010000   23.630000   15.340000
  H     22.890000   25.700000   16.570000
  H     24.450000   26.330000   15.840000
  H     23.890000   24.880000   18.250000
  H     25.410000   25.760000   17.710000
  H     24.840000   22.830000   17.550000
  H     26.370000   23.810000   17.300000
  H     24.850000   22.400000   15.340000
  H     25.980000   23.770000   15.080000
  C     19.280000   22.360000   12.110000
  C     18.310000   23.530000   12.110000
  C     18.220000   24.170000   10.710000
  C     19.260000   23.470000    9.900000
  C     19.920000   22.270000   10.730000
  H     18.930000   21.300000   12.260000
  H     20.040000   22.590000   12.880000
  H     18.660000   24.230000   12.870000
  H     17.350000   23.280000   12.460000
  H     18.400000   25.210000   10.860000
  H     17.220000   24.130000   10.270000
  H     20.040000   24.210000    9.580000
  H     18.750000   23.170000    8.970000
  H     21.030000   22.340000   10.770000
  H     19.690000   21.410000   10.110000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   38.512619   35.243392   23.451501
   1 C     6.0000    0    12.011   38.852769   36.547303   25.964837
   2 C     6.0000    0    12.011   41.441694   37.964598   25.983734
   3 C     6.0000    0    12.011   42.858989   37.076427   23.564885
   4 C     6.0000    0    12.011   40.855879   35.961488   21.826337
   5 H     1.0000    0     1.008   36.736276   35.659132   22.487741
   6 H     1.0000    0     1.008   38.569310   33.164694   23.640474
   7 H     1.0000    0     1.008   38.550413   35.130009   27.495515
   8 H     1.0000    0     1.008   37.284297   37.945701   26.172707
   9 H     1.0000    0     1.008   42.745605   37.624447   27.590002
  10 H     1.0000    0     1.008   41.214927   40.062194   26.191604
  11 H     1.0000    0     1.008   44.257386   35.545749   24.037316
  12 H     1.0000    0     1.008   43.917235   38.569310   22.563330
  13 H     1.0000    0     1.008   41.536180   34.374118   20.579118
  14 H     1.0000    0     1.008   40.326756   37.473269   20.692501
  15 C     6.0000    0    12.011   36.887454   45.429016   30.991509
  16 C     6.0000    0    12.011   34.468605   44.332975   29.876570
  17 C     6.0000    0    12.011   34.581988   41.403900   30.197824
  18 C     6.0000    0    12.011   36.717379   40.855879   32.068652
  19 C     6.0000    0    12.011   38.304749   43.312523   32.446598
  20 H     1.0000    0     1.008   36.585098   47.035283   32.182036
  21 H     1.0000    0     1.008   38.096879   46.336085   29.649803
  22 H     1.0000    0     1.008   34.506399   44.635331   27.873460
  23 H     1.0000    0     1.008   32.862337   45.221146   30.726947
  24 H     1.0000    0     1.008   34.449707   40.270064   28.402584
  25 H     1.0000    0     1.008   32.862337   40.950365   31.350557
  26 H     1.0000    0     1.008   37.851214   39.155125   31.539529
  27 H     1.0000    0     1.008   35.678029   40.459037   33.826098
  28 H     1.0000    0     1.008   40.270064   43.161345   31.860783
  29 H     1.0000    0     1.008   38.418132   43.558187   34.487502
  30 C     6.0000    0    12.011   32.182036   49.113982   35.904797
  31 C     6.0000    0    12.011   32.465495   50.739147   33.599331
  32 C     6.0000    0    12.011   31.747399   53.441455   34.241838
  33 C     6.0000    0    12.011   30.745844   53.365866   36.887454
  34 C     6.0000    0    12.011   31.539529   50.890325   38.134673
  35 H     1.0000    0     1.008   33.996173   48.169119   36.358331
  36 H     1.0000    0     1.008   30.878125   47.658893   35.810310
  37 H     1.0000    0     1.008   31.293865   49.813181   32.276522
  38 H     1.0000    0     1.008   34.393016   50.587969   32.767851
  39 H     1.0000    0     1.008   30.424591   54.027270   32.900132
  40 H     1.0000    0     1.008   33.221385   54.877647   34.166249
  41 H     1.0000    0     1.008   28.648248   53.762709   36.774071
  42 H     1.0000    0     1.008   31.445043   55.047722   37.832317
  43 H     1.0000    0     1.008   29.971056   50.266715   39.211817
  44 H     1.0000    0     1.008   33.070207   50.984811   39.476379
  45 C     6.0000    0    12.011   34.827653   51.079297   25.681378
  46 C     6.0000    0    12.011   33.429255   53.479250   26.701830
  47 C     6.0000    0    12.011   35.470160   54.688674   28.534865
  48 C     6.0000    0    12.011   37.945701   53.233585   28.364789
  49 C     6.0000    0    12.011   37.586653   51.513934   26.172707
  50 H     1.0000    0     1.008   34.222940   50.644660   23.867241
  51 H     1.0000    0     1.008   34.430810   49.510825   26.947495
  52 H     1.0000    0     1.008   31.879680   52.855640   27.911255
  53 H     1.0000    0     1.008   32.994618   54.820955   25.038871
  54 H     1.0000    0     1.008   34.808755   54.613085   30.443488
  55 H     1.0000    0     1.008   35.791413   56.748476   28.081330
  56 H     1.0000    0     1.008   38.626002   52.477695   30.084440
  57 H     1.0000    0     1.008   39.514173   54.537496   27.778974
  58 H     1.0000    0     1.008   38.512619   49.832078   26.890803
  59 H     1.0000    0     1.008   38.758283   52.288722   24.774310
  60 C     6.0000    0    12.011   45.145557   45.901448   28.723837
  61 C     6.0000    0    12.011   45.126660   48.093530   30.689152
  62 C     6.0000    0    12.011   46.525057   47.280948   32.919029
  63 C     6.0000    0    12.011   47.828968   44.729818   32.257625
  64 C     6.0000    0    12.011   47.413229   44.314078   29.441933
  65 H     1.0000    0     1.008   45.429016   46.600646   26.890803
  66 H     1.0000    0     1.008   43.482598   44.654229   28.988399
  67 H     1.0000    0     1.008   43.255831   48.565962   31.312762
  68 H     1.0000    0     1.008   46.203804   49.756489   29.933262
  69 H     1.0000    0     1.008   45.145557   47.016386   34.487502
  70 H     1.0000    0     1.008   48.017941   48.679345   33.467050
  71 H     1.0000    0     1.008   46.940797   43.142448   33.164694
  72 H     1.0000    0     1.008   49.832078   44.994379   32.692262
  73 H     1.0000    0     1.008   46.959694   42.329865   28.988399
  74 H     1.0000    0     1.008   49.095085   44.918790   28.497070
  75 C     6.0000    0    12.011   36.433920   42.254276   22.884583
  76 C     6.0000    0    12.011   34.600886   44.465256   22.884583
  77 C     6.0000    0    12.011   34.430810   45.674681   20.238967
  78 C     6.0000    0    12.011   36.396125   44.351872   18.708289
  79 C     6.0000    0    12.011   37.643345   42.084201   20.276761
  80 H     1.0000    0     1.008   35.772516   40.251167   23.168042
  81 H     1.0000    0     1.008   37.870112   42.688913   24.339673
  82 H     1.0000    0     1.008   35.262290   45.788064   24.320775
  83 H     1.0000    0     1.008   32.786748   43.992824   23.545988
  84 H     1.0000    0     1.008   34.770961   47.639996   20.522426
  85 H     1.0000    0     1.008   32.541084   45.599092   19.407487
  86 H     1.0000    0     1.008   37.870112   45.750270   18.103576
  87 H     1.0000    0     1.008   35.432365   43.784955   16.950843
  88 H     1.0000    0     1.008   39.740941   42.216482   20.352350
  89 H     1.0000    0     1.008   37.208708   40.459037   19.105131

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.509105695437     0.00000000     0.00000000
 C      2   1   0     1.561889880881   109.25773442     0.00000000
 C      3   2   1     1.556213352982   105.80946633   350.30128334
 C      4   3   2     1.522530787866   106.17137785    18.47042309
 H      1   2   3     1.091833320613   114.97526733   232.40006315
 H      1   2   3     1.104943437466   111.85007543   112.18726349
 H      2   1   3     1.115437134042   108.38794836   232.28002918
 H      2   1   3     1.117407714310   107.51510323   118.68748113
 H      3   2   1     1.109504393862   118.19645805   231.37645320
 H      3   2   1     1.121873433147   112.45207693   117.29368162
 H      4   3   2     1.125255526536   110.58520929   261.26372349
 H      4   3   2     1.103902169578   115.03978735   140.24944188
 H      5   4   3     1.127297653683   114.84690850   211.45259635
 H      5   4   3     1.038460398860   103.78722468    92.84182459
 C     11   3   2     4.445368376187   138.00742138    46.54555652
 C     16  11   3     1.524106295506    88.18489404   296.76208979
 C     17  16  11     1.560448653433   107.67019589    52.28844039
 C     18  17  16     1.530065358081   106.68750716    13.95543180
 C     16  11   3     1.552353052627    64.76062551    48.62831154
 H     16  11   3     1.070046727952   157.06132490   132.21799659
 H     16  11   3     1.069626102898    66.37123097   178.82425464
 H     17  16  11     1.072194012294   108.07462170   299.59979602
 H     17  16  11     1.070467187727   109.69728214   177.96383217
 H     18  17  16     1.125788612485   115.78964538   238.39150755
 H     18  17  16     1.121516830012   103.92307861   121.21495548
 H     19  18  17     1.117318217877   112.77509946   219.41898607
 H     19  18  17     1.100681607005   102.34639816   102.40096883
 H     20  16  11     1.088163590643   111.93084946    49.68878437
 H     20  16  11     1.089449402221   115.60947519   168.25409167
 C     21  16  11     3.243424116578   137.25848898   193.28610026
 C     31  21  16     1.500166657408    68.20070807   248.16691807
 C     32  31  21     1.518189711466   109.43975932   209.91925398
 C     33  32  31     1.497497913187   105.83076901   353.72319264
 C     34  33  32     1.525811259626   109.26301843    16.52182726
 H     31  21  16     1.108692924123    49.94672017   102.48830193
 H     31  21  16     1.035132841716   101.37545808     2.88043666
 H     32  31  21     1.055698820687   102.38216386    86.29355215
 H     32  31  21     1.113732463386   111.81937131   335.47552848
 H     33  32  31     1.044126429126   107.16780076   231.73842794
 H     33  32  31     1.089770618066   118.00272101   114.47583484
 H     34  33  32     1.131282458098   107.02104787   249.06462134
 H     34  33  32     1.085817664251   106.73859567   140.54010163
 H     35  34  33     1.059575386653   106.52694585   219.86598790
 H     35  34  33     1.078285676433   116.85811007   103.69811616
 C     23  17  16     3.605911812566   117.38929319   299.65747336
 C     46  23  17     1.565918260957   129.32721254   319.24256468
 C     47  46  23     1.586474077948   102.49294872    96.06580518
 C     48  47  46     1.522202351857   110.22091956     5.38858464
 C     49  48  47     1.486539605930   104.22912395     9.90080856
 H     46  23  17     1.037737924526    94.21294702   198.04522974
 H     46  23  17     1.087152243248    21.66686613   335.91488239
 H     47  46  23     1.091283647820   108.18457851   344.40003757
 H     47  46  23     1.153863076799   109.28348150   213.54362450
 H     48  47  46     1.069672847183   109.84518316   245.79867689
 H     48  47  46     1.128981842192   111.22381657   127.99453947
 H     49  48  47     1.057213318115   115.69271603   237.39781584
 H     49  48  47     1.122987088082   109.97311223   121.75663320
 H     50  49  48     1.084711943329    99.85563511   219.11131277
 H     50  49  48     1.048856520216   103.63305515   108.23424083
 C     29  20  16     3.393302226446   146.57607696    14.21100225
 C     61  29  20     1.557979460712    89.23916893    64.17201896
 C     62  61  29     1.457703673591   108.51006053    82.00606340
 C     63  62  61     1.555988431834   107.39535765     8.94295254
 C     61  29  20     1.513274595042   104.05671713   168.95724423
 H     61  29  20     1.048951857809   135.38411259   304.64376423
 H     61  29  20     1.108873302050    23.14851283   265.56631114
 H     62  61  29     1.073079680173   112.62306218   324.05654227
 H     62  61  29     1.122185367932   110.03947972   196.60258434
 H     63  62  61     1.114181313791   107.90770813   249.88574127
 H     63  62  61     1.120624825711   111.87391626   127.98555283
 H     64  63  62     1.075592859775   112.54585132   253.17063432
 H     64  63  62     1.093663568013   105.74937815   126.27083347
 H     65  61  29     1.103494449465   107.52354282    54.38407321
 H     65  61  29     1.069813067783   112.10468555   177.07660263
 C      9   2   1     2.903187902978   125.18547407   297.59547850
 C     76   9   2     1.519802618763   134.70969872   185.11638828
 C     77  76   9     1.541979247591   110.90217314   198.88702837
 C     78  77  76     1.492548156677   104.91582995   353.90299763
 C     76   9   2     1.523843824019   115.54903698    20.92469198
 H     76   9   2     1.126321446125    39.57852133    97.14902121
 H     76   9   2     1.106074138564    68.87323264   277.26841152
 H     77  76   9     1.090917045426   106.81052190    75.80703741
 H     77  76   9     1.051950569181   113.54678744   323.78667012
 H     78  77  76     1.066067540074   105.50358522   232.50983252
 H     78  77  76     1.093252029497   113.80425941   118.79011967
 H     79  78  77     1.121784292990   109.26425736   243.48168715
 H     79  78  77     1.102270384252   105.25589287   131.05926777
 H     80  76   9     1.112924076476   112.49629074   290.48823141
 H     80  76   9     1.084850220076   118.38130594    55.27310383

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.851796471516     0.00000000     0.00000000
 C      2   1   0     2.951544126209   109.25773442     0.00000000
 C      3   2   1     2.940817043088   105.80946633   350.30128334
 C      4   3   2     2.877166219530   106.17137785    18.47042309
 H      1   2   3     2.063265959848   114.97526733   232.40006315
 H      1   2   3     2.088040490285   111.85007543   112.18726349
 H      2   1   3     2.107870702946   108.38794836   232.28002918
 H      2   1   3     2.111594559977   107.51510323   118.68748113
 H      3   2   1     2.096659448782   118.19645805   231.37645320
 H      3   2   1     2.120033545569   112.45207693   117.29368162
 H      4   3   2     2.126424775835   110.58520929   261.26372349
 H      4   3   2     2.086072779145   115.03978735   140.24944188
 H      5   4   3     2.130283836874   114.84690850   211.45259635
 H      5   4   3     1.962405754768   103.78722468    92.84182459
 C     11   3   2     8.400528795387   138.00742138    46.54555652
 C     16  11   3     2.880143497491    88.18489404   296.76208979
 C     17  16  11     2.948820601034   107.67019589    52.28844039
 C     18  17  16     2.891404493774   106.68750716    13.95543180
 C     16  11   3     2.933522132621    64.76062551    48.62831154
 H     16  11   3     2.022095266327   157.06132490   132.21799659
 H     16  11   3     2.021300400170    66.37123097   178.82425464
 H     17  16  11     2.026153045667   108.07462170   299.59979602
 H     17  16  11     2.022889820153   109.69728214   177.96383217
 H     18  17  16     2.127432162283   115.78964538   238.39150755
 H     18  17  16     2.119359663306   103.92307861   121.21495548
 H     19  18  17     2.111425436229   112.77509946   219.41898607
 H     19  18  17     2.079986797885   102.34639816   102.40096883
 H     20  16  11     2.056331175219   111.93084946    49.68878437
 H     20  16  11     2.058761006962   115.60947519   168.25409167
 C     21  16  11     6.129183316488   137.25848898   193.28610026
 C     31  21  16     2.834904137742    68.20070807   248.16691807
 C     32  31  21     2.868962774007   109.43975932   209.91925398
 C     33  32  31     2.829860942042   105.83076901   353.72319264
 C     34  33  32     2.883365412746   109.26301843    16.52182726
 H     31  21  16     2.095125993208    49.94672017   102.48830193
 H     31  21  16     1.956117583072   101.37545808     2.88043666
 H     32  31  21     1.994981651002   102.38216386    86.29355215
 H     32  31  21     2.104649342257   111.81937131   335.47552848
 H     33  32  31     1.973113000238   107.16780076   231.73842794
 H     33  32  31     2.059368016939   118.00272101   114.47583484
 H     34  33  32     2.137814025914   107.02104787   249.06462134
 H     34  33  32     2.051898016809   106.73859567   140.54010163
 H     35  34  33     2.002307299017   106.52694585   219.86598790
 H     35  34  33     2.037664622588   116.85811007   103.69811616
 C     23  17  16     6.814185788821   117.38929319   299.65747336
 C     46  23  17     2.959156661316   129.32721254   319.24256468
 C     47  46  23     2.998001525886   102.49294872    96.06580518
 C     48  47  46     2.876545565421   110.22091956     5.38858464
 C     49  48  47     2.809152742436   104.22912395     9.90080856
 H     46  23  17     1.961040476138    94.21294702   198.04522974
 H     46  23  17     2.054420005618    21.66686613   335.91488239
 H     47  46  23     2.062227228807   108.18457851   344.40003757
 H     47  46  23     2.180485211194   109.28348150   213.54362450
 H     48  47  46     2.021388734067   109.84518316   245.79867689
 H     48  47  46     2.133466491913   111.22381657   127.99453947
 H     49  48  47     1.997843636372   115.69271603   237.39781584
 H     49  48  47     2.122138048406   109.97311223   121.75663320
 H     50  49  48     2.049808507085    99.85563511   219.11131277
 H     50  49  48     1.982051576986   103.63305515   108.23424083
 C     29  20  16     6.412411897607   146.57607696    14.21100225
 C     61  29  20     2.944154503020    89.23916893    64.17201896
 C     62  61  29     2.754660727497   108.51006053    82.00606340
 C     63  62  61     2.940392003715   107.39535765     8.94295254
 C     61  29  20     2.859674550050   104.05671713   168.95724423
 H     61  29  20     1.982231738926   135.38411259   304.64376423
 H     61  29  20     2.095466858092    23.14851283   265.56631114
 H     62  61  29     2.027826715403   112.62306218   324.05654227
 H     62  61  29     2.120623016885   110.03947972   196.60258434
 H     63  62  61     2.105497546597   107.90770813   249.88574127
 H     63  62  61     2.117674019467   111.87391626   127.98555283
 H     64  63  62     2.032575936577   112.54585132   253.17063432
 H     64  63  62     2.066724626193   105.74937815   126.27083347
 H     65  61  29     2.085302299791   107.52354282    54.38407321
 H     65  61  29     2.021653712601   112.10468555   177.07660263
 C      9   2   1     5.486230051942   125.18547407   297.59547850
 C     76   9   2     2.872010727079   134.70969872   185.11638828
 C     77  76   9     2.913918482136   110.90217314   198.88702837
 C     78  77  76     2.820507257809   104.91582995   353.90299763
 C     76   9   2     2.879647498263   115.54903698    20.92469198
 H     76   9   2     2.128439071937    39.57852133    97.14902121
 H     76   9   2     2.090177205699    68.87323264   277.26841152
 H     77  76   9     2.061534450681   106.81052190    75.80703741
 H     77  76   9     1.987898482174   113.54678744   323.78667012
 H     78  77  76     2.014575691003   105.50358522   232.50983252
 H     78  77  76     2.065946931104   113.80425941   118.79011967
 H     79  78  77     2.119865095086   109.26425736   243.48168715
 H     79  78  77     2.082989151769   105.25589287   131.05926777
 H     80  76   9     2.103121712387   112.49629074   290.48823141
 H     80  76   9     2.050069812269   118.38130594    55.27310383

---------------------
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 (  0.8 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     89778
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    162960
          la=0 lb=0:  31389 shell pairs
          la=1 lb=0:  28279 shell pairs
          la=1 lb=1:   6424 shell pairs
          la=2 lb=0:  10444 shell pairs
          la=2 lb=1:   4672 shell pairs
          la=2 lb=2:    877 shell pairs
          la=3 lb=0:   4713 shell pairs
          la=3 lb=1:   2092 shell pairs
          la=3 lb=2:    734 shell pairs
          la=3 lb=3:    154 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3083.503928544380 Eh

SHARK setup successfully completed in   3.1 seconds

Maximum memory used throughout the entire GTOINT-calculation: 125.9 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            ....   3083.5039285444 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                        ... 5.506e-05
Time for diagonalization                   ...    0.245 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.237 sec
Total time needed                          ...    0.493 sec

Time for model grid setup =    0.896 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.1 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.0 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                  ...    46561
Total number of batches                      ...      785
Average number of points per batch           ...       59
Average number of grid points per atom       ...      517
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                  ...    94693
Total number of batches                      ...     1522
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1052
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                  ...   203874
Total number of batches                      ...     3231
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2265
UseSFitting                                  ... on

Time for X-Grid setup             =    4.367 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3765010797   0.000000000000 0.03311025  0.00044141  0.2230625 0.7000
  1  -1170.0285751174  -0.652074037702 0.02643692  0.00035423  0.1628777 0.7000
                               ***Turning on DIIS***
  2  -1170.4124966920  -0.383921574562 0.01941478  0.00023712  0.1207684 0.7000
  3  -1174.8361778741  -4.423681182097 0.04890406  0.00052421  0.0890670 0.0000
  4  -1170.9630835792   3.873094294891 0.00571840  0.00009640  0.0084412 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  -1171.22750953  -0.2644259462  0.000913  0.000913  0.002299  0.000043
               *** Restarting incremental Fock matrix formation ***
  6  -1171.19691429   0.0305952316  0.000345  0.000413  0.003286  0.000039
  7  -1171.19704634  -0.0001320479  0.000141  0.000285  0.000921  0.000015
  8  -1171.19706662  -0.0000202783  0.000049  0.000047  0.000369  0.000004
  9  -1171.19706780  -0.0000011838  0.000012  0.000012  0.000043  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.709239853 Eh
New exchange energy                            =   -177.709398873 Eh
Exchange energy change after final integration =     -0.000159021 Eh
Total energy after final integration           =  -1171.197226779 Eh
Final COS-X integration done in                =    46.125 sec

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

Total Energy       :        -1171.19722678 Eh          -31869.89677 eV

Components:
Nuclear Repulsion  :         3083.50392854 Eh           83906.40762 eV
Electronic Energy  :        -4254.70115532 Eh         -115776.30439 eV
One Electron Energy:        -7719.64195496 Eh         -210062.13695 eV
Two Electron Energy:         3464.94079964 Eh           94285.83256 eV
Max COSX asymmetry :            0.00000828 Eh               0.00023 eV

Virial components:
Potential Energy   :        -2342.48507696 Eh          -63742.25954 eV
Kinetic Energy     :         1171.28785018 Eh           31872.36276 eV
Virial Ratio       :            1.99992263


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

  Last Energy change         ...    4.4920e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.7764e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.4576e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.2426e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.1408e-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     -11.221657      -305.3568 
   1   2.0000     -11.220458      -305.3242 
   2   2.0000     -11.216379      -305.2132 
   3   2.0000     -11.215841      -305.1986 
   4   2.0000     -11.215349      -305.1852 
   5   2.0000     -11.214544      -305.1633 
   6   2.0000     -11.214281      -305.1561 
   7   2.0000     -11.213087      -305.1236 
   8   2.0000     -11.211350      -305.0763 
   9   2.0000     -11.210980      -305.0663 
  10   2.0000     -11.209231      -305.0187 
  11   2.0000     -11.207682      -304.9765 
  12   2.0000     -11.206329      -304.9397 
  13   2.0000     -11.206003      -304.9308 
  14   2.0000     -11.205100      -304.9063 
  15   2.0000     -11.204573      -304.8919 
  16   2.0000     -11.204264      -304.8835 
  17   2.0000     -11.204235      -304.8827 
  18   2.0000     -11.203634      -304.8664 
  19   2.0000     -11.203454      -304.8615 
  20   2.0000     -11.203116      -304.8523 
  21   2.0000     -11.202445      -304.8340 
  22   2.0000     -11.202243      -304.8285 
  23   2.0000     -11.202000      -304.8219 
  24   2.0000     -11.201876      -304.8185 
  25   2.0000     -11.201474      -304.8076 
  26   2.0000     -11.201275      -304.8022 
  27   2.0000     -11.198637      -304.7304 
  28   2.0000     -11.198544      -304.7279 
  29   2.0000     -11.192677      -304.5682 
  30   2.0000      -1.121823       -30.5264 
  31   2.0000      -1.121463       -30.5166 
  32   2.0000      -1.115235       -30.3471 
  33   2.0000      -1.109266       -30.1847 
  34   2.0000      -1.105255       -30.0755 
  35   2.0000      -1.103309       -30.0226 
  36   2.0000      -0.975472       -26.5439 
  37   2.0000      -0.975404       -26.5421 
  38   2.0000      -0.971512       -26.4362 
  39   2.0000      -0.967178       -26.3183 
  40   2.0000      -0.966285       -26.2940 
  41   2.0000      -0.963824       -26.2270 
  42   2.0000      -0.961932       -26.1755 
  43   2.0000      -0.957136       -26.0450 
  44   2.0000      -0.955041       -25.9880 
  45   2.0000      -0.953227       -25.9386 
  46   2.0000      -0.952521       -25.9194 
  47   2.0000      -0.950393       -25.8615 
  48   2.0000      -0.781509       -21.2659 
  49   2.0000      -0.780443       -21.2369 
  50   2.0000      -0.775964       -21.1151 
  51   2.0000      -0.775037       -21.0898 
  52   2.0000      -0.771221       -20.9860 
  53   2.0000      -0.770269       -20.9601 
  54   2.0000      -0.768381       -20.9087 
  55   2.0000      -0.768071       -20.9003 
  56   2.0000      -0.762792       -20.7566 
  57   2.0000      -0.758658       -20.6441 
  58   2.0000      -0.758365       -20.6362 
  59   2.0000      -0.753079       -20.4923 
  60   2.0000      -0.673283       -18.3210 
  61   2.0000      -0.665343       -18.1049 
  62   2.0000      -0.661103       -17.9895 
  63   2.0000      -0.658341       -17.9144 
  64   2.0000      -0.654083       -17.7985 
  65   2.0000      -0.653200       -17.7745 
  66   2.0000      -0.645382       -17.5617 
  67   2.0000      -0.639317       -17.3967 
  68   2.0000      -0.637748       -17.3540 
  69   2.0000      -0.635762       -17.3000 
  70   2.0000      -0.634663       -17.2701 
  71   2.0000      -0.632792       -17.2192 
  72   2.0000      -0.588875       -16.0241 
  73   2.0000      -0.580659       -15.8005 
  74   2.0000      -0.579993       -15.7824 
  75   2.0000      -0.578804       -15.7501 
  76   2.0000      -0.578140       -15.7320 
  77   2.0000      -0.574830       -15.6419 
  78   2.0000      -0.572321       -15.5737 
  79   2.0000      -0.568066       -15.4578 
  80   2.0000      -0.563158       -15.3243 
  81   2.0000      -0.562238       -15.2993 
  82   2.0000      -0.561286       -15.2734 
  83   2.0000      -0.556319       -15.1382 
  84   2.0000      -0.498059       -13.5529 
  85   2.0000      -0.494812       -13.4645 
  86   2.0000      -0.490952       -13.3595 
  87   2.0000      -0.486809       -13.2467 
  88   2.0000      -0.486045       -13.2260 
  89   2.0000      -0.484326       -13.1792 
  90   2.0000      -0.480496       -13.0750 
  91   2.0000      -0.478062       -13.0087 
  92   2.0000      -0.475479       -12.9385 
  93   2.0000      -0.473610       -12.8876 
  94   2.0000      -0.471715       -12.8360 
  95   2.0000      -0.471103       -12.8194 
  96   2.0000      -0.470826       -12.8118 
  97   2.0000      -0.467286       -12.7155 
  98   2.0000      -0.466676       -12.6989 
  99   2.0000      -0.465988       -12.6802 
 100   2.0000      -0.464983       -12.6528 
 101   2.0000      -0.463287       -12.6067 
 102   2.0000      -0.462206       -12.5773 
 103   2.0000      -0.459969       -12.5164 
 104   2.0000      -0.458684       -12.4814 
 105   2.0000      -0.457548       -12.4505 
 106   2.0000      -0.453047       -12.3280 
 107   2.0000      -0.448884       -12.2148 
 108   2.0000      -0.445421       -12.1205 
 109   2.0000      -0.444984       -12.1086 
 110   2.0000      -0.442594       -12.0436 
 111   2.0000      -0.440644       -11.9905 
 112   2.0000      -0.440255       -11.9799 
 113   2.0000      -0.438232       -11.9249 
 114   2.0000      -0.436632       -11.8814 
 115   2.0000      -0.435340       -11.8462 
 116   2.0000      -0.430105       -11.7037 
 117   2.0000      -0.428396       -11.6573 
 118   2.0000      -0.425165       -11.5693 
 119   2.0000      -0.422782       -11.5045 
 120   0.0000       0.105432         2.8690 
 121   0.0000       0.121286         3.3004 
 122   0.0000       0.124883         3.3982 
 123   0.0000       0.131906         3.5894 
 124   0.0000       0.140489         3.8229 
 125   0.0000       0.145053         3.9471 
 126   0.0000       0.146535         3.9874 
 127   0.0000       0.148245         4.0339 
 128   0.0000       0.153892         4.1876 
 129   0.0000       0.156821         4.2673 
 130   0.0000       0.161113         4.3841 
 131   0.0000       0.165482         4.5030 
 132   0.0000       0.171083         4.6554 
 133   0.0000       0.173367         4.7176 
 134   0.0000       0.174843         4.7577 
 135   0.0000       0.180254         4.9050 
 136   0.0000       0.183013         4.9800 
 137   0.0000       0.184911         5.0317 
 138   0.0000       0.187122         5.0918 
 139   0.0000       0.190927         5.1954 
 140   0.0000       0.191711         5.2167 
 141   0.0000       0.194883         5.3030 
 142   0.0000       0.198505         5.4016 
 143   0.0000       0.199771         5.4360 
 144   0.0000       0.200551         5.4573 
 145   0.0000       0.202938         5.5222 
 146   0.0000       0.206869         5.6292 
 147   0.0000       0.207882         5.6567 
 148   0.0000       0.210618         5.7312 
 149   0.0000       0.216054         5.8791 
 150   0.0000       0.220695         6.0054 
 151   0.0000       0.223249         6.0749 
 152   0.0000       0.225399         6.1334 
 153   0.0000       0.230161         6.2630 
 154   0.0000       0.234860         6.3909 
 155   0.0000       0.237272         6.4565 
 156   0.0000       0.240507         6.5445 
 157   0.0000       0.243671         6.6306 
 158   0.0000       0.246777         6.7151 
 159   0.0000       0.253888         6.9087 
 160   0.0000       0.255634         6.9561 
 161   0.0000       0.259088         7.0501 
 162   0.0000       0.260854         7.0982 
 163   0.0000       0.263762         7.1773 
 164   0.0000       0.266164         7.2427 
 165   0.0000       0.267580         7.2812 
 166   0.0000       0.268682         7.3112 
 167   0.0000       0.271761         7.3950 
 168   0.0000       0.276583         7.5262 
 169   0.0000       0.277807         7.5595 
 170   0.0000       0.278895         7.5891 
 171   0.0000       0.281945         7.6721 
 172   0.0000       0.285420         7.7667 
 173   0.0000       0.286305         7.7908 
 174   0.0000       0.288575         7.8525 
 175   0.0000       0.291267         7.9258 
 176   0.0000       0.292703         7.9648 
 177   0.0000       0.294843         8.0231 
 178   0.0000       0.296493         8.0680 
 179   0.0000       0.298559         8.1242 
 180   0.0000       0.300305         8.1717 
 181   0.0000       0.304163         8.2767 
 182   0.0000       0.307930         8.3792 
 183   0.0000       0.308855         8.4044 
 184   0.0000       0.309818         8.4306 
 185   0.0000       0.312101         8.4927 
 186   0.0000       0.314596         8.5606 
 187   0.0000       0.318480         8.6663 
 188   0.0000       0.321533         8.7494 
 189   0.0000       0.323504         8.8030 
 190   0.0000       0.326640         8.8883 
 191   0.0000       0.328117         8.9285 
 192   0.0000       0.332183         9.0392 
 193   0.0000       0.336020         9.1436 
 194   0.0000       0.336490         9.1564 
 195   0.0000       0.339590         9.2407 
 196   0.0000       0.346972         9.4416 
 197   0.0000       0.350148         9.5280 
 198   0.0000       0.352941         9.6040 
 199   0.0000       0.354515         9.6468 
 200   0.0000       0.357569         9.7299 
 201   0.0000       0.361241         9.8299 
 202   0.0000       0.366107         9.9623 
 203   0.0000       0.370142        10.0721 
 204   0.0000       0.371960        10.1216 
 205   0.0000       0.373958        10.1759 
 206   0.0000       0.378300        10.2941 
 207   0.0000       0.382257        10.4017 
 208   0.0000       0.383600        10.4383 
 209   0.0000       0.386446        10.5157 
 210   0.0000       0.391331        10.6487 
 211   0.0000       0.391688        10.6584 
 212   0.0000       0.392765        10.6877 
 213   0.0000       0.397707        10.8222 
 214   0.0000       0.403292        10.9741 
 215   0.0000       0.412659        11.2290 
 216   0.0000       0.416164        11.3244 
 217   0.0000       0.418578        11.3901 
 218   0.0000       0.421324        11.4648 
 219   0.0000       0.422695        11.5021 
 220   0.0000       0.425254        11.5717 
 221   0.0000       0.427027        11.6200 
 222   0.0000       0.431057        11.7296 
 223   0.0000       0.433767        11.8034 
 224   0.0000       0.438927        11.9438 
 225   0.0000       0.443954        12.0806 
 226   0.0000       0.444901        12.1064 
 227   0.0000       0.448403        12.2017 
 228   0.0000       0.449788        12.2394 
 229   0.0000       0.457089        12.4380 
 230   0.0000       0.460858        12.5406 
 231   0.0000       0.467273        12.7151 
 232   0.0000       0.469001        12.7622 
 233   0.0000       0.473312        12.8795 
 234   0.0000       0.475565        12.9408 
 235   0.0000       0.477084        12.9821 
 236   0.0000       0.481453        13.1010 
 237   0.0000       0.486471        13.2375 
 238   0.0000       0.487762        13.2727 
 239   0.0000       0.494687        13.4611 
 240   0.0000       0.498200        13.5567 
 241   0.0000       0.500331        13.6147 
 242   0.0000       0.502719        13.6797 
 243   0.0000       0.505859        13.7651 
 244   0.0000       0.508833        13.8461 
 245   0.0000       0.513855        13.9827 
 246   0.0000       0.517316        14.0769 
 247   0.0000       0.518884        14.1195 
 248   0.0000       0.527299        14.3485 
 249   0.0000       0.529492        14.4082 
 250   0.0000       0.532389        14.4870 
 251   0.0000       0.538705        14.6589 
 252   0.0000       0.538727        14.6595 
 253   0.0000       0.541772        14.7424 
 254   0.0000       0.544873        14.8267 
 255   0.0000       0.549783        14.9603 
 256   0.0000       0.552192        15.0259 
 257   0.0000       0.554706        15.0943 
 258   0.0000       0.555542        15.1171 
 259   0.0000       0.557432        15.1685 
 260   0.0000       0.558540        15.1986 
 261   0.0000       0.562957        15.3188 
 262   0.0000       0.566623        15.4186 
 263   0.0000       0.569365        15.4932 
 264   0.0000       0.572018        15.5654 
 265   0.0000       0.574002        15.6194 
 266   0.0000       0.575360        15.6563 
 267   0.0000       0.579319        15.7641 
 268   0.0000       0.580257        15.7896 
 269   0.0000       0.582292        15.8450 
 270   0.0000       0.582904        15.8616 
 271   0.0000       0.583361        15.8741 
 272   0.0000       0.588334        16.0094 
 273   0.0000       0.589263        16.0347 
 274   0.0000       0.592590        16.1252 
 275   0.0000       0.595169        16.1954 
 276   0.0000       0.597599        16.2615 
 277   0.0000       0.598706        16.2916 
 278   0.0000       0.600780        16.3481 
 279   0.0000       0.603730        16.4283 
 280   0.0000       0.604494        16.4491 
 281   0.0000       0.607821        16.5397 
 282   0.0000       0.610371        16.6090 
 283   0.0000       0.612964        16.6796 
 284   0.0000       0.614242        16.7144 
 285   0.0000       0.617034        16.7904 
 286   0.0000       0.619126        16.8473 
 287   0.0000       0.621438        16.9102 
 288   0.0000       0.621803        16.9201 
 289   0.0000       0.625817        17.0293 
 290   0.0000       0.627257        17.0685 
 291   0.0000       0.630471        17.1560 
 292   0.0000       0.632963        17.2238 
 293   0.0000       0.633729        17.2446 
 294   0.0000       0.635394        17.2900 
 295   0.0000       0.638347        17.3703 
 296   0.0000       0.639611        17.4047 
 297   0.0000       0.642071        17.4716 
 298   0.0000       0.643986        17.5238 
 299   0.0000       0.646469        17.5913 
 300   0.0000       0.648707        17.6522 
 301   0.0000       0.653334        17.7781 
 302   0.0000       0.653376        17.7793 
 303   0.0000       0.655385        17.8339 
 304   0.0000       0.658232        17.9114 
 305   0.0000       0.659933        17.9577 
 306   0.0000       0.664436        18.0802 
 307   0.0000       0.665596        18.1118 
 308   0.0000       0.666732        18.1427 
 309   0.0000       0.669758        18.2250 
 310   0.0000       0.673609        18.3298 
 311   0.0000       0.674572        18.3560 
 312   0.0000       0.677814        18.4443 
 313   0.0000       0.681084        18.5332 
 314   0.0000       0.682526        18.5725 
 315   0.0000       0.686793        18.6886 
 316   0.0000       0.688030        18.7223 
 317   0.0000       0.688885        18.7455 
 318   0.0000       0.694579        18.9005 
 319   0.0000       0.696185        18.9442 
 320   0.0000       0.697989        18.9932 
 321   0.0000       0.699254        19.0277 
 322   0.0000       0.701514        19.0892 
 323   0.0000       0.705956        19.2100 
 324   0.0000       0.710370        19.3302 
 325   0.0000       0.710477        19.3331 
 326   0.0000       0.713459        19.4142 
 327   0.0000       0.716861        19.5068 
 328   0.0000       0.718099        19.5405 
 329   0.0000       0.723636        19.6911 
 330   0.0000       0.725737        19.7483 
 331   0.0000       0.727481        19.7958 
 332   0.0000       0.734049        19.9745 
 333   0.0000       0.734799        19.9949 
 334   0.0000       0.737443        20.0668 
 335   0.0000       0.739908        20.1339 
 336   0.0000       0.744628        20.2624 
 337   0.0000       0.749226        20.3875 
 338   0.0000       0.750312        20.4170 
 339   0.0000       0.751416        20.4471 
 340   0.0000       0.753722        20.5098 
 341   0.0000       0.754604        20.5338 
 342   0.0000       0.761532        20.7223 
 343   0.0000       0.765291        20.8246 
 344   0.0000       0.769821        20.9479 
 345   0.0000       0.773704        21.0535 
 346   0.0000       0.778158        21.1748 
 347   0.0000       0.779405        21.2087 
 348   0.0000       0.782699        21.2983 
 349   0.0000       0.788306        21.4509 
 350   0.0000       0.788914        21.4674 
 351   0.0000       0.795823        21.6555 
 352   0.0000       0.800457        21.7815 
 353   0.0000       0.803282        21.8584 
 354   0.0000       0.806813        21.9545 
 355   0.0000       0.810649        22.0589 
 356   0.0000       0.819487        22.2994 
 357   0.0000       0.822624        22.3847 
 358   0.0000       0.825464        22.4620 
 359   0.0000       0.833149        22.6711 
 360   0.0000       0.835854        22.7447 
 361   0.0000       0.837810        22.7980 
 362   0.0000       0.839164        22.8348 
 363   0.0000       0.843325        22.9480 
 364   0.0000       0.852725        23.2038 
 365   0.0000       0.856928        23.3182 
 366   0.0000       0.859544        23.3894 
 367   0.0000       0.866204        23.5706 
 368   0.0000       0.867132        23.5959 
 369   0.0000       0.868762        23.6402 
 370   0.0000       0.872776        23.7494 
 371   0.0000       0.878104        23.8944 
 372   0.0000       0.883865        24.0512 
 373   0.0000       0.887405        24.1475 
 374   0.0000       0.896408        24.3925 
 375   0.0000       0.898110        24.4388 
 376   0.0000       0.899926        24.4882 
 377   0.0000       0.902626        24.5617 
 378   0.0000       0.907005        24.6809 
 379   0.0000       0.915606        24.9149 
 380   0.0000       0.922303        25.0971 
 381   0.0000       0.927478        25.2380 
 382   0.0000       0.935294        25.4506 
 383   0.0000       0.941881        25.6299 
 384   0.0000       0.946593        25.7581 
 385   0.0000       0.955454        25.9992 
 386   0.0000       0.962137        26.1811 
 387   0.0000       0.964305        26.2401 
 388   0.0000       0.969714        26.3873 
 389   0.0000       0.974087        26.5062 
 390   0.0000       0.982322        26.7303 
 391   0.0000       0.986744        26.8507 
 392   0.0000       0.991082        26.9687 
 393   0.0000       0.996175        27.1073 
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 847   0.0000       3.111113        84.6577 
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 869   0.0000       3.230266        87.9000 
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 875   0.0000       3.258128        88.6582 
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 877   0.0000       3.270718        89.0008 
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 977   0.0000       3.655417        99.4689 
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 1059   0.0000       4.044737       110.0629 
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 1063   0.0000       4.072788       110.8262 
 1064   0.0000       4.075925       110.9116 
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 1066   0.0000       4.093171       111.3808 
 1067   0.0000       4.095832       111.4533 
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 1077   0.0000       4.170304       113.4797 
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 1079   0.0000       4.178661       113.7072 
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 1083   0.0000       4.202068       114.3441 
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 1086   0.0000       4.213156       114.6458 
 1087   0.0000       4.216458       114.7356 
 1088   0.0000       4.224150       114.9450 
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 1095   0.0000       4.253990       115.7570 
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 1125   0.0000       4.386360       119.3589 
 1126   0.0000       4.394998       119.5940 
 1127   0.0000       4.400546       119.7449 
 1128   0.0000       4.403842       119.8346 
 1129   0.0000       4.408131       119.9513 
 1130   0.0000       4.410133       120.0058 
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 1133   0.0000       4.419552       120.2621 
 1134   0.0000       4.426744       120.4578 
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 1136   0.0000       4.463777       121.4656 
 1137   0.0000       4.477937       121.8509 
 1138   0.0000       4.483438       122.0006 
 1139   0.0000       4.488305       122.1330 
 1140   0.0000       4.497978       122.3962 
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 1143   0.0000       4.515010       122.8597 
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 1145   0.0000       4.523058       123.0787 
 1146   0.0000       4.527079       123.1881 
 1147   0.0000       4.529298       123.2485 
 1148   0.0000       4.554411       123.9318 
 1149   0.0000       4.557485       124.0155 
 1150   0.0000       4.566557       124.2623 
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 1153   0.0000       4.579548       124.6158 
 1154   0.0000       4.584798       124.7587 
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 1157   0.0000       4.594744       125.0293 
 1158   0.0000       4.605017       125.3089 
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 1160   0.0000       4.616976       125.6343 
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 1168   0.0000       4.667170       127.0002 
 1169   0.0000       4.673725       127.1785 
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 1179   0.0000       4.729749       128.7030 
 1180   0.0000       4.753438       129.3476 
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 1184   0.0000       4.788545       130.3029 
 1185   0.0000       4.793099       130.4269 
 1186   0.0000       4.797102       130.5358 
 1187   0.0000       4.799641       130.6049 
 1188   0.0000       4.802220       130.6751 
 1189   0.0000       4.809629       130.8767 
 1190   0.0000       4.824432       131.2795 
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 1193   0.0000       4.846840       131.8892 
 1194   0.0000       4.856587       132.1545 
 1195   0.0000       4.858303       132.2012 
 1196   0.0000       4.861040       132.2756 
 1197   0.0000       4.868954       132.4910 
 1198   0.0000       4.877719       132.7295 
 1199   0.0000       4.893542       133.1601 
 1200   0.0000       4.900155       133.3400 
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 1202   0.0000       4.928065       134.0995 
 1203   0.0000       4.938814       134.3920 
 1204   0.0000       4.945566       134.5757 
 1205   0.0000       4.963772       135.0711 
 1206   0.0000       4.996056       135.9496 
 1207   0.0000       4.998393       136.0132 
 1208   0.0000       5.036628       137.0536 
 1209   0.0000       5.038331       137.0999 
 1210   0.0000       5.073909       138.0681 
 1211   0.0000       5.076324       138.1338 
 1212   0.0000       5.081435       138.2729 
 1213   0.0000       5.105186       138.9192 
 1214   0.0000       5.113923       139.1569 
 1215   0.0000       5.119719       139.3146 
 1216   0.0000       5.126090       139.4880 
 1217   0.0000       5.138124       139.8155 
 1218   0.0000       5.149806       140.1333 
 1219   0.0000       5.154497       140.2610 
 1220   0.0000       5.167584       140.6171 
 1221   0.0000       5.174212       140.7975 
 1222   0.0000       5.186480       141.1313 
 1223   0.0000       5.189992       141.2269 
 1224   0.0000       5.220978       142.0700 
 1225   0.0000       5.234031       142.4252 
 1226   0.0000       5.234875       142.4482 
 1227   0.0000       5.240250       142.5944 
 1228   0.0000       5.249328       142.8415 
 1229   0.0000       5.260216       143.1378 
 1230   0.0000       5.266187       143.3002 
 1231   0.0000       5.270671       143.4223 
 1232   0.0000       5.275515       143.5541 
 1233   0.0000       5.283131       143.7613 
 1234   0.0000       5.288137       143.8975 
 1235   0.0000       5.290939       143.9738 
 1236   0.0000       5.296919       144.1365 
 1237   0.0000       5.304903       144.3537 
 1238   0.0000       5.310824       144.5149 
 1239   0.0000       5.317103       144.6857 
 1240   0.0000       5.320429       144.7762 
 1241   0.0000       5.329943       145.0351 
 1242   0.0000       5.335985       145.1995 
 1243   0.0000       5.339969       145.3079 
 1244   0.0000       5.345931       145.4702 
 1245   0.0000       5.375140       146.2650 
 1246   0.0000       5.385416       146.5446 
 1247   0.0000       5.401583       146.9846 
 1248   0.0000       5.411821       147.2631 
 1249   0.0000       5.417753       147.4245 
 1250   0.0000       5.421797       147.5346 
 1251   0.0000       5.427408       147.6873 
 1252   0.0000       5.431762       147.8058 
 1253   0.0000       5.437031       147.9491 
 1254   0.0000       5.440794       148.0515 
 1255   0.0000       5.445371       148.1761 
 1256   0.0000       5.463831       148.6784 
 1257   0.0000       5.480584       149.1343 
 1258   0.0000       5.481828       149.1681 
 1259   0.0000       5.506934       149.8513 
 1260   0.0000      23.291673       633.7986 
 1261   0.0000      23.317126       634.4912 
 1262   0.0000      23.336570       635.0203 
 1263   0.0000      23.363169       635.7441 
 1264   0.0000      23.373639       636.0291 
 1265   0.0000      23.405313       636.8909 
 1266   0.0000      23.529687       640.2753 
 1267   0.0000      23.558155       641.0500 
 1268   0.0000      23.574337       641.4903 
 1269   0.0000      23.595670       642.0708 
 1270   0.0000      23.599515       642.1755 
 1271   0.0000      23.623029       642.8153 
 1272   0.0000      23.634836       643.1366 
 1273   0.0000      23.663137       643.9067 
 1274   0.0000      23.673088       644.1775 
 1275   0.0000      23.681290       644.4007 
 1276   0.0000      23.684547       644.4893 
 1277   0.0000      23.702310       644.9726 
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 1279   0.0000      23.712414       645.2476 
 1280   0.0000      23.714751       645.3112 
 1281   0.0000      23.735122       645.8655 
 1282   0.0000      23.737738       645.9367 
 1283   0.0000      23.749659       646.2611 
 1284   0.0000      23.757092       646.4633 
 1285   0.0000      23.783024       647.1690 
 1286   0.0000      23.785429       647.2344 
 1287   0.0000      23.806716       647.8137 
 1288   0.0000      23.837176       648.6425 
 1289   0.0000      23.864570       649.3880 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.191182
   1 C :   -0.115584
   2 C :   -0.227405
   3 C :   -0.166513
   4 C :   -0.126714
   5 H :    0.091104
   6 H :    0.078944
   7 H :    0.099936
   8 H :    0.049665
   9 H :    0.092858
  10 H :    0.088181
  11 H :    0.078219
  12 H :    0.087649
  13 H :    0.092180
  14 H :    0.066892
  15 C :   -0.191939
  16 C :   -0.043947
  17 C :   -0.183034
  18 C :   -0.160669
  19 C :   -0.172908
  20 H :    0.065316
  21 H :    0.073924
  22 H :    0.004474
  23 H :    0.088674
  24 H :    0.111401
  25 H :    0.070688
  26 H :    0.094608
  27 H :    0.083171
  28 H :    0.071808
  29 H :    0.083874
  30 C :   -0.161135
  31 C :   -0.192887
  32 C :   -0.140406
  33 C :   -0.165334
  34 C :   -0.141776
  35 H :    0.071190
  36 H :    0.087764
  37 H :    0.079846
  38 H :    0.068228
  39 H :    0.080028
  40 H :    0.085916
  41 H :    0.086248
  42 H :    0.076346
  43 H :    0.076343
  44 H :    0.091000
  45 C :   -0.122556
  46 C :   -0.158448
  47 C :   -0.131022
  48 C :   -0.195298
  49 C :   -0.149150
  50 H :    0.084383
  51 H :    0.049148
  52 H :    0.085367
  53 H :    0.094345
  54 H :    0.050907
  55 H :    0.085292
  56 H :    0.093219
  57 H :    0.071567
  58 H :    0.057501
  59 H :    0.087540
  60 C :   -0.128835
  61 C :   -0.153833
  62 C :   -0.176731
  63 C :   -0.152467
  64 C :   -0.151619
  65 H :    0.082901
  66 H :    0.062564
  67 H :    0.074417
  68 H :    0.077427
  69 H :    0.075004
  70 H :    0.081377
  71 H :    0.078271
  72 H :    0.079388
  73 H :    0.076952
  74 H :    0.074817
  75 C :   -0.195142
  76 C :   -0.105097
  77 C :   -0.134643
  78 C :   -0.145298
  79 C :   -0.214620
  80 H :    0.082853
  81 H :    0.073588
  82 H :    0.060743
  83 H :    0.084126
  84 H :    0.065960
  85 H :    0.083496
  86 H :    0.080573
  87 H :    0.084160
  88 H :    0.090414
  89 H :    0.091412
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.246275
   1 C :   -0.247932
   2 C :   -0.238259
   3 C :   -0.244951
   4 C :   -0.244296
   5 H :    0.117587
   6 H :    0.123242
   7 H :    0.125628
   8 H :    0.124339
   9 H :    0.121726
  10 H :    0.119743
  11 H :    0.124710
  12 H :    0.121633
  13 H :    0.123088
  14 H :    0.113919
  15 C :   -0.245844
  16 C :   -0.234679
  17 C :   -0.242293
  18 C :   -0.244422
  19 C :   -0.230701
  20 H :    0.115598
  21 H :    0.115024
  22 H :    0.123854
  23 H :    0.116921
  24 H :    0.118911
  25 H :    0.129288
  26 H :    0.122566
  27 H :    0.127282
  28 H :    0.112157
  29 H :    0.119463
  30 C :   -0.236984
  31 C :   -0.252521
  32 C :   -0.252504
  33 C :   -0.247400
  34 C :   -0.226518
  35 H :    0.126177
  36 H :    0.109835
  37 H :    0.121860
  38 H :    0.125820
  39 H :    0.117609
  40 H :    0.123895
  41 H :    0.128565
  42 H :    0.121946
  43 H :    0.117854
  44 H :    0.118897
  45 C :   -0.239923
  46 C :   -0.216340
  47 C :   -0.236190
  48 C :   -0.255215
  49 C :   -0.265305
  50 H :    0.108213
  51 H :    0.132100
  52 H :    0.120552
  53 H :    0.127711
  54 H :    0.116035
  55 H :    0.123477
  56 H :    0.108905
  57 H :    0.130133
  58 H :    0.128011
  59 H :    0.119493
  60 C :   -0.231974
  61 C :   -0.257554
  62 C :   -0.259033
  63 C :   -0.233697
  64 C :   -0.253277
  65 H :    0.115930
  66 H :    0.125620
  67 H :    0.121544
  68 H :    0.132588
  69 H :    0.126472
  70 H :    0.126521
  71 H :    0.120833
  72 H :    0.123055
  73 H :    0.124521
  74 H :    0.118503
  75 C :   -0.257259
  76 C :   -0.243605
  77 C :   -0.247441
  78 C :   -0.238696
  79 C :   -0.234761
  80 H :    0.133229
  81 H :    0.128679
  82 H :    0.123716
  83 H :    0.115796
  84 H :    0.117570
  85 H :    0.120615
  86 H :    0.124002
  87 H :    0.122236
  88 H :    0.121329
  89 H :    0.119323

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.772016  s :     2.772016
      pz      :     1.014478  p :     3.026755
      px      :     0.998434
      py      :     1.013844
      dz2     :     0.093044  d :     0.405917
      dxz     :     0.107214
      dyz     :     0.065193
      dx2y2   :     0.107401
      dxy     :     0.033065
      f0      :     0.007893  f :     0.041587
      f+1     :     0.006623
      f-1     :     0.006400
      f+2     :     0.004976
      f-2     :     0.007615
      f+3     :     0.003139
      f-3     :     0.004940
  1 C s       :     2.776820  s :     2.776820
      pz      :     1.019720  p :     3.030539
      px      :     0.994473
      py      :     1.016346
      dz2     :     0.087707  d :     0.399927
      dxz     :     0.069717
      dyz     :     0.092828
      dx2y2   :     0.056462
      dxy     :     0.093214
      f0      :     0.006972  f :     0.040646
      f+1     :     0.007646
      f-1     :     0.005020
      f+2     :     0.006899
      f-2     :     0.004030
      f+3     :     0.005456
      f-3     :     0.004624
  2 C s       :     2.787440  s :     2.787440
      pz      :     1.009665  p :     3.030870
      px      :     1.004741
      py      :     1.016465
      dz2     :     0.079892  d :     0.382773
      dxz     :     0.107151
      dyz     :     0.037770
      dx2y2   :     0.098713
      dxy     :     0.059247
      f0      :     0.004991  f :     0.037175
      f+1     :     0.005993
      f-1     :     0.005405
      f+2     :     0.004250
      f-2     :     0.006446
      f+3     :     0.004867
      f-3     :     0.005223
  3 C s       :     2.781421  s :     2.781421
      pz      :     1.005552  p :     3.018837
      px      :     1.001321
      py      :     1.011963
      dz2     :     0.086480  d :     0.404325
      dxz     :     0.099267
      dyz     :     0.076073
      dx2y2   :     0.032698
      dxy     :     0.109807
      f0      :     0.008000  f :     0.040368
      f+1     :     0.007872
      f-1     :     0.003279
      f+2     :     0.007646
      f-2     :     0.005456
      f+3     :     0.004843
      f-3     :     0.003272
  4 C s       :     2.769585  s :     2.769585
      pz      :     1.007270  p :     3.029477
      px      :     1.005845
      py      :     1.016362
      dz2     :     0.049669  d :     0.404287
      dxz     :     0.096093
      dyz     :     0.109822
      dx2y2   :     0.074740
      dxy     :     0.073963
      f0      :     0.005615  f :     0.040947
      f+1     :     0.009119
      f-1     :     0.002912
      f+2     :     0.006360
      f-2     :     0.005738
      f+3     :     0.007254
      f-3     :     0.003950
  5 H s       :     0.823894  s :     0.823894
      pz      :     0.016848  p :     0.058519
      px      :     0.028171
      py      :     0.013500
  6 H s       :     0.820694  s :     0.820694
      pz      :     0.011684  p :     0.056064
      px      :     0.012172
      py      :     0.032207
  7 H s       :     0.819207  s :     0.819207
      pz      :     0.022198  p :     0.055165
      px      :     0.011326
      py      :     0.021640
  8 H s       :     0.819787  s :     0.819787
      pz      :     0.011678  p :     0.055874
      px      :     0.022982
      py      :     0.021214
  9 H s       :     0.821258  s :     0.821258
      pz      :     0.024010  p :     0.057016
      px      :     0.020068
      py      :     0.012939
 10 H s       :     0.824828  s :     0.824828
      pz      :     0.011780  p :     0.055429
      px      :     0.010853
      py      :     0.032797
 11 H s       :     0.822183  s :     0.822183
      pz      :     0.011518  p :     0.053107
      px      :     0.019305
      py      :     0.022284
 12 H s       :     0.821637  s :     0.821637
      pz      :     0.016970  p :     0.056730
      px      :     0.016772
      py      :     0.022988
 13 H s       :     0.824306  s :     0.824306
      pz      :     0.017790  p :     0.052606
      px      :     0.012311
      py      :     0.022504
 14 H s       :     0.817162  s :     0.817162
      pz      :     0.022115  p :     0.068919
      px      :     0.017928
      py      :     0.028876
 15 C s       :     2.760401  s :     2.760401
      pz      :     1.027481  p :     3.040532
      px      :     1.018686
      py      :     0.994365
      dz2     :     0.044525  d :     0.403875
      dxz     :     0.084879
      dyz     :     0.098005
      dx2y2   :     0.088083
      dxy     :     0.088383
      f0      :     0.004044  f :     0.041035
      f+1     :     0.007178
      f-1     :     0.004444
      f+2     :     0.005495
      f-2     :     0.005014
      f+3     :     0.007219
      f-3     :     0.007641
 16 C s       :     2.764348  s :     2.764348
      pz      :     1.020881  p :     3.036324
      px      :     1.013906
      py      :     1.001537
      dz2     :     0.084634  d :     0.392850
      dxz     :     0.051855
      dyz     :     0.060480
      dx2y2   :     0.094835
      dxy     :     0.101046
      f0      :     0.006569  f :     0.041156
      f+1     :     0.003063
      f-1     :     0.003150
      f+2     :     0.006847
      f-2     :     0.006084
      f+3     :     0.008437
      f-3     :     0.007007
 17 C s       :     2.786617  s :     2.786617
      pz      :     1.012865  p :     3.020839
      px      :     1.011879
      py      :     0.996095
      dz2     :     0.069464  d :     0.394364
      dxz     :     0.068740
      dyz     :     0.094355
      dx2y2   :     0.091222
      dxy     :     0.070584
      f0      :     0.004413  f :     0.040474
      f+1     :     0.005434
      f-1     :     0.005868
      f+2     :     0.007747
      f-2     :     0.003952
      f+3     :     0.007049
      f-3     :     0.006010
 18 C s       :     2.782719  s :     2.782719
      pz      :     1.016535  p :     3.021503
      px      :     1.008315
      py      :     0.996653
      dz2     :     0.079747  d :     0.399693
      dxz     :     0.086948
      dyz     :     0.056211
      dx2y2   :     0.073770
      dxy     :     0.103017
      f0      :     0.003575  f :     0.040507
      f+1     :     0.007635
      f-1     :     0.004175
      f+2     :     0.005641
      f-2     :     0.006296
      f+3     :     0.007165
      f-3     :     0.006021
 19 C s       :     2.778904  s :     2.778904
      pz      :     1.019377  p :     3.029362
      px      :     1.007319
      py      :     1.002665
      dz2     :     0.099000  d :     0.384025
      dxz     :     0.039387
      dyz     :     0.063690
      dx2y2   :     0.103184
      dxy     :     0.078763
      f0      :     0.005761  f :     0.038410
      f+1     :     0.002318
      f-1     :     0.004494
      f+2     :     0.005278
      f-2     :     0.007038
      f+3     :     0.006619
      f-3     :     0.006904
 20 H s       :     0.820829  s :     0.820829
      pz      :     0.022397  p :     0.063572
      px      :     0.014443
      py      :     0.026732
 21 H s       :     0.821496  s :     0.821496
      pz      :     0.023764  p :     0.063480
      px      :     0.021064
      py      :     0.018652
 22 H s       :     0.812129  s :     0.812129
      pz      :     0.036081  p :     0.064016
      px      :     0.013356
      py      :     0.014579
 23 H s       :     0.821041  s :     0.821041
      pz      :     0.017891  p :     0.062038
      px      :     0.026772
      py      :     0.017375
 24 H s       :     0.826214  s :     0.826214
      pz      :     0.027256  p :     0.054875
      px      :     0.010805
      py      :     0.016814
 25 H s       :     0.816593  s :     0.816593
      pz      :     0.017773  p :     0.054119
      px      :     0.024054
      py      :     0.012292
 26 H s       :     0.822274  s :     0.822274
      pz      :     0.012625  p :     0.055160
      px      :     0.017174
      py      :     0.025361
 27 H s       :     0.815644  s :     0.815644
      pz      :     0.026741  p :     0.057074
      px      :     0.017970
      py      :     0.012362
 28 H s       :     0.828118  s :     0.828118
      pz      :     0.015075  p :     0.059725
      px      :     0.032216
      py      :     0.012434
 29 H s       :     0.821118  s :     0.821118
      pz      :     0.033773  p :     0.059419
      px      :     0.012812
      py      :     0.012834
 30 C s       :     2.757355  s :     2.757355
      pz      :     1.006689  p :     3.023375
      px      :     1.016245
      py      :     1.000442
      dz2     :     0.111316  d :     0.412482
      dxz     :     0.065611
      dyz     :     0.096269
      dx2y2   :     0.035414
      dxy     :     0.103871
      f0      :     0.007877  f :     0.043773
      f+1     :     0.007281
      f-1     :     0.007436
      f+2     :     0.008600
      f-2     :     0.005579
      f+3     :     0.002775
      f-3     :     0.004224
 31 C s       :     2.753986  s :     2.753986
      pz      :     1.010259  p :     3.031514
      px      :     1.009937
      py      :     1.011318
      dz2     :     0.068317  d :     0.422031
      dxz     :     0.085644
      dyz     :     0.113567
      dx2y2   :     0.084697
      dxy     :     0.069805
      f0      :     0.008614  f :     0.044991
      f+1     :     0.003159
      f-1     :     0.007968
      f+2     :     0.005378
      f-2     :     0.009003
      f+3     :     0.006753
      f-3     :     0.004116
 32 C s       :     2.750347  s :     2.750347
      pz      :     1.017698  p :     3.033935
      px      :     1.023614
      py      :     0.992623
      dz2     :     0.097046  d :     0.422806
      dxz     :     0.084797
      dyz     :     0.092426
      dx2y2   :     0.051423
      dxy     :     0.097114
      f0      :     0.007596  f :     0.045416
      f+1     :     0.005122
      f-1     :     0.011219
      f+2     :     0.007683
      f-2     :     0.003850
      f+3     :     0.004152
      f-3     :     0.005794
 33 C s       :     2.764432  s :     2.764432
      pz      :     1.012779  p :     3.012626
      px      :     1.004331
      py      :     0.995516
      dz2     :     0.098615  d :     0.426041
      dxz     :     0.062451
      dyz     :     0.114986
      dx2y2   :     0.097276
      dxy     :     0.052712
      f0      :     0.007855  f :     0.044301
      f+1     :     0.007363
      f-1     :     0.008490
      f+2     :     0.004172
      f-2     :     0.007664
      f+3     :     0.005488
      f-3     :     0.003270
 34 C s       :     2.762625  s :     2.762625
      pz      :     0.995669  p :     3.026982
      px      :     1.026020
      py      :     1.005293
      dz2     :     0.057441  d :     0.395648
      dxz     :     0.110783
      dyz     :     0.092843
      dx2y2   :     0.072675
      dxy     :     0.061906
      f0      :     0.007177  f :     0.041263
      f+1     :     0.002870
      f-1     :     0.009400
      f+2     :     0.006385
      f-2     :     0.005371
      f+3     :     0.004536
      f-3     :     0.005523
 35 H s       :     0.818766  s :     0.818766
      pz      :     0.012790  p :     0.055057
      px      :     0.027215
      py      :     0.015053
 36 H s       :     0.821890  s :     0.821890
      pz      :     0.015124  p :     0.068275
      px      :     0.026007
      py      :     0.027144
 37 H s       :     0.813084  s :     0.813084
      pz      :     0.023694  p :     0.065056
      px      :     0.022254
      py      :     0.019109
 38 H s       :     0.819269  s :     0.819269
      pz      :     0.014468  p :     0.054911
      px      :     0.029463
      py      :     0.010980
 39 H s       :     0.816278  s :     0.816278
      pz      :     0.024276  p :     0.066112
      px      :     0.025112
      py      :     0.016724
 40 H s       :     0.817619  s :     0.817619
      pz      :     0.012745  p :     0.058486
      px      :     0.023800
      py      :     0.021942
 41 H s       :     0.819051  s :     0.819051
      pz      :     0.010950  p :     0.052384
      px      :     0.030294
      py      :     0.011141
 42 H s       :     0.818949  s :     0.818949
      pz      :     0.016832  p :     0.059105
      px      :     0.015866
      py      :     0.026407
 43 H s       :     0.818352  s :     0.818352
      pz      :     0.019474  p :     0.063794
      px      :     0.028032
      py      :     0.016288
 44 H s       :     0.820335  s :     0.820335
      pz      :     0.022221  p :     0.060769
      px      :     0.025965
      py      :     0.012584
 45 C s       :     2.759301  s :     2.759301
      pz      :     1.016932  p :     3.035872
      px      :     1.014913
      py      :     1.004027
      dz2     :     0.062897  d :     0.402670
      dxz     :     0.072667
      dyz     :     0.075899
      dx2y2   :     0.098206
      dxy     :     0.093001
      f0      :     0.004179  f :     0.042081
      f+1     :     0.004403
      f-1     :     0.003326
      f+2     :     0.008595
      f-2     :     0.005628
      f+3     :     0.006329
      f-3     :     0.009622
 46 C s       :     2.800704  s :     2.800704
      pz      :     1.003331  p :     3.017832
      px      :     1.009974
      py      :     1.004528
      dz2     :     0.046912  d :     0.360988
      dxz     :     0.081653
      dyz     :     0.092104
      dx2y2   :     0.071256
      dxy     :     0.069063
      f0      :     0.003864  f :     0.036816
      f+1     :     0.004648
      f-1     :     0.006574
      f+2     :     0.004854
      f-2     :     0.004537
      f+3     :     0.005460
      f-3     :     0.006879
 47 C s       :     2.778454  s :     2.778454
      pz      :     1.014435  p :     3.024937
      px      :     1.008671
      py      :     1.001831
      dz2     :     0.086892  d :     0.393128
      dxz     :     0.086763
      dyz     :     0.034846
      dx2y2   :     0.108759
      dxy     :     0.075869
      f0      :     0.004835  f :     0.039671
      f+1     :     0.006037
      f-1     :     0.003116
      f+2     :     0.004736
      f-2     :     0.007270
      f+3     :     0.007549
      f-3     :     0.006127
 48 C s       :     2.755606  s :     2.755606
      pz      :     1.015727  p :     3.020148
      px      :     0.992381
      py      :     1.012039
      dz2     :     0.105574  d :     0.432494
      dxz     :     0.078027
      dyz     :     0.077220
      dx2y2   :     0.064292
      dxy     :     0.107380
      f0      :     0.007296  f :     0.046967
      f+1     :     0.006820
      f-1     :     0.006071
      f+2     :     0.004832
      f-2     :     0.008114
      f+3     :     0.007002
      f-3     :     0.006831
 49 C s       :     2.743896  s :     2.743896
      pz      :     1.017769  p :     3.023699
      px      :     0.999961
      py      :     1.005970
      dz2     :     0.079826  d :     0.449721
      dxz     :     0.113331
      dyz     :     0.070210
      dx2y2   :     0.074947
      dxy     :     0.111406
      f0      :     0.007418  f :     0.047988
      f+1     :     0.006540
      f-1     :     0.005415
      f+2     :     0.006322
      f-2     :     0.008134
      f+3     :     0.007623
      f-3     :     0.006537
 50 H s       :     0.824051  s :     0.824051
      pz      :     0.034497  p :     0.067737
      px      :     0.016725
      py      :     0.016515
 51 H s       :     0.808633  s :     0.808633
      pz      :     0.020902  p :     0.059266
      px      :     0.013945
      py      :     0.024419
 52 H s       :     0.819188  s :     0.819188
      pz      :     0.020886  p :     0.060259
      px      :     0.024441
      py      :     0.014933
 53 H s       :     0.822144  s :     0.822144
      pz      :     0.022325  p :     0.050145
      px      :     0.009762
      py      :     0.018058
 54 H s       :     0.819580  s :     0.819580
      pz      :     0.034264  p :     0.064386
      px      :     0.016063
      py      :     0.014059
 55 H s       :     0.823647  s :     0.823647
      pz      :     0.011898  p :     0.052875
      px      :     0.010993
      py      :     0.029985
 56 H s       :     0.826846  s :     0.826846
      pz      :     0.030066  p :     0.064249
      px      :     0.016756
      py      :     0.017428
 57 H s       :     0.817413  s :     0.817413
      pz      :     0.012987  p :     0.052454
      px      :     0.020486
      py      :     0.018980
 58 H s       :     0.812456  s :     0.812456
      pz      :     0.017356  p :     0.059532
      px      :     0.015803
      py      :     0.026374
 59 H s       :     0.815321  s :     0.815321
      pz      :     0.024171  p :     0.065186
      px      :     0.021656
      py      :     0.019359
 60 C s       :     2.768940  s :     2.768940
      pz      :     1.007051  p :     3.023310
      px      :     1.014503
      py      :     1.001756
      dz2     :     0.100319  d :     0.397686
      dxz     :     0.041487
      dyz     :     0.078308
      dx2y2   :     0.071694
      dxy     :     0.105879
      f0      :     0.004183  f :     0.042037
      f+1     :     0.004999
      f-1     :     0.007315
      f+2     :     0.005546
      f-2     :     0.007644
      f+3     :     0.006189
      f-3     :     0.006160
 61 C s       :     2.762621  s :     2.762621
      pz      :     1.020040  p :     3.021681
      px      :     1.010326
      py      :     0.991316
      dz2     :     0.101511  d :     0.427034
      dxz     :     0.079751
      dyz     :     0.105438
      dx2y2   :     0.067050
      dxy     :     0.073284
      f0      :     0.011046  f :     0.046218
      f+1     :     0.004881
      f-1     :     0.006374
      f+2     :     0.006868
      f-2     :     0.008840
      f+3     :     0.005491
      f-3     :     0.002718
 62 C s       :     2.769041  s :     2.769041
      pz      :     1.014962  p :     3.014013
      px      :     1.002263
      py      :     0.996788
      dz2     :     0.084936  d :     0.429478
      dxz     :     0.105871
      dyz     :     0.079096
      dx2y2   :     0.061141
      dxy     :     0.098434
      f0      :     0.007777  f :     0.046501
      f+1     :     0.006438
      f-1     :     0.007237
      f+2     :     0.008608
      f-2     :     0.005282
      f+3     :     0.003682
      f-3     :     0.007478
 63 C s       :     2.773173  s :     2.773173
      pz      :     1.014473  p :     3.022888
      px      :     1.006577
      py      :     1.001838
      dz2     :     0.087394  d :     0.395851
      dxz     :     0.069896
      dyz     :     0.100142
      dx2y2   :     0.084632
      dxy     :     0.053788
      f0      :     0.007354  f :     0.041784
      f+1     :     0.008482
      f-1     :     0.006904
      f+2     :     0.003649
      f-2     :     0.005855
      f+3     :     0.005348
      f-3     :     0.004193
 64 C s       :     2.764486  s :     2.764486
      pz      :     1.011843  p :     3.021684
      px      :     1.012605
      py      :     0.997236
      dz2     :     0.094784  d :     0.422465
      dxz     :     0.104413
      dyz     :     0.072262
      dx2y2   :     0.097340
      dxy     :     0.053666
      f0      :     0.007327  f :     0.044642
      f+1     :     0.006975
      f-1     :     0.009534
      f+2     :     0.004322
      f-2     :     0.005854
      f+3     :     0.006223
      f-3     :     0.004408
 65 H s       :     0.818476  s :     0.818476
      pz      :     0.032910  p :     0.065593
      px      :     0.015359
      py      :     0.017324
 66 H s       :     0.818839  s :     0.818839
      pz      :     0.011470  p :     0.055541
      px      :     0.024699
      py      :     0.019373
 67 H s       :     0.817747  s :     0.817747
      pz      :     0.015889  p :     0.060709
      px      :     0.031036
      py      :     0.013784
 68 H s       :     0.814659  s :     0.814659
      pz      :     0.013347  p :     0.052752
      px      :     0.016309
      py      :     0.023096
 69 H s       :     0.819464  s :     0.819464
      pz      :     0.022139  p :     0.054065
      px      :     0.020392
      py      :     0.011533
 70 H s       :     0.820634  s :     0.820634
      pz      :     0.011609  p :     0.052845
      px      :     0.021308
      py      :     0.019928
 71 H s       :     0.817917  s :     0.817917
      pz      :     0.017900  p :     0.061250
      px      :     0.017075
      py      :     0.026276
 72 H s       :     0.819024  s :     0.819024
      pz      :     0.012932  p :     0.057921
      px      :     0.032379
      py      :     0.012610
 73 H s       :     0.819746  s :     0.819746
      pz      :     0.012383  p :     0.055733
      px      :     0.012705
      py      :     0.030645
 74 H s       :     0.820063  s :     0.820063
      pz      :     0.018211  p :     0.061434
      px      :     0.027928
      py      :     0.015295
 75 C s       :     2.772607  s :     2.772607
      pz      :     1.008377  p :     3.031247
      px      :     1.020412
      py      :     1.002458
      dz2     :     0.085459  d :     0.410478
      dxz     :     0.103997
      dyz     :     0.066009
      dx2y2   :     0.087411
      dxy     :     0.067601
      f0      :     0.007955  f :     0.042927
      f+1     :     0.005167
      f-1     :     0.008048
      f+2     :     0.005401
      f-2     :     0.005918
      f+3     :     0.005814
      f-3     :     0.004624
 76 C s       :     2.760281  s :     2.760281
      pz      :     1.000631  p :     3.030193
      px      :     1.020263
      py      :     1.009299
      dz2     :     0.079213  d :     0.411058
      dxz     :     0.078965
      dyz     :     0.108288
      dx2y2   :     0.079946
      dxy     :     0.064646
      f0      :     0.008260  f :     0.042073
      f+1     :     0.005926
      f-1     :     0.005113
      f+2     :     0.005119
      f-2     :     0.007056
      f+3     :     0.004257
      f-3     :     0.006342
 77 C s       :     2.759374  s :     2.759374
      pz      :     1.003454  p :     3.029562
      px      :     1.015067
      py      :     1.011041
      dz2     :     0.099736  d :     0.414374
      dxz     :     0.094496
      dyz     :     0.071185
      dx2y2   :     0.112121
      dxy     :     0.036835
      f0      :     0.007585  f :     0.044131
      f+1     :     0.006629
      f-1     :     0.008556
      f+2     :     0.005995
      f-2     :     0.006682
      f+3     :     0.004749
      f-3     :     0.003935
 78 C s       :     2.782223  s :     2.782223
      pz      :     0.998120  p :     3.017099
      px      :     1.016048
      py      :     1.002931
      dz2     :     0.082488  d :     0.399025
      dxz     :     0.084167
      dyz     :     0.072992
      dx2y2   :     0.062442
      dxy     :     0.096936
      f0      :     0.004024  f :     0.040350
      f+1     :     0.008052
      f-1     :     0.005811
      f+2     :     0.005994
      f-2     :     0.004753
      f+3     :     0.005399
      f-3     :     0.006316
 79 C s       :     2.786792  s :     2.786792
      pz      :     1.006309  p :     3.027201
      px      :     1.011619
      py      :     1.009273
      dz2     :     0.084638  d :     0.382475
      dxz     :     0.065263
      dyz     :     0.112033
      dx2y2   :     0.087951
      dxy     :     0.032590
      f0      :     0.006912  f :     0.038292
      f+1     :     0.006819
      f-1     :     0.005713
      f+2     :     0.004396
      f-2     :     0.007943
      f+3     :     0.004194
      f-3     :     0.002315
 80 H s       :     0.811981  s :     0.811981
      pz      :     0.011990  p :     0.054791
      px      :     0.012487
      py      :     0.030314
 81 H s       :     0.815206  s :     0.815206
      pz      :     0.021420  p :     0.056115
      px      :     0.022300
      py      :     0.012394
 82 H s       :     0.816843  s :     0.816843
      pz      :     0.022957  p :     0.059441
      px      :     0.015510
      py      :     0.020974
 83 H s       :     0.818665  s :     0.818665
      pz      :     0.017290  p :     0.065540
      px      :     0.032120
      py      :     0.016129
 84 H s       :     0.819763  s :     0.819763
      pz      :     0.015015  p :     0.062667
      px      :     0.014410
      py      :     0.033241
 85 H s       :     0.821749  s :     0.821749
      pz      :     0.015092  p :     0.057636
      px      :     0.029836
      py      :     0.012709
 86 H s       :     0.821829  s :     0.821829
      pz      :     0.012748  p :     0.054168
      px      :     0.020707
      py      :     0.020713
 87 H s       :     0.820522  s :     0.820522
      pz      :     0.026892  p :     0.057242
      px      :     0.017247
      py      :     0.013103
 88 H s       :     0.822818  s :     0.822818
      pz      :     0.010868  p :     0.055853
      px      :     0.033296
      py      :     0.011688
 89 H s       :     0.819644  s :     0.819644
      pz      :     0.020395  p :     0.061033
      px      :     0.014011
      py      :     0.026627


                      *****************************
                      * 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      6.1912     6.0000    -0.1912     3.9316     3.9316     0.0000
  1 C      6.1156     6.0000    -0.1156     3.8591     3.8591    -0.0000
  2 C      6.2274     6.0000    -0.2274     3.8992     3.8992    -0.0000
  3 C      6.1665     6.0000    -0.1665     3.9077     3.9077    -0.0000
  4 C      6.1267     6.0000    -0.1267     3.8678     3.8678     0.0000
  5 H      0.9089     1.0000     0.0911     0.9689     0.9689    -0.0000
  6 H      0.9211     1.0000     0.0789     0.9742     0.9742     0.0000
  7 H      0.9001     1.0000     0.0999     0.9684     0.9684    -0.0000
  8 H      0.9503     1.0000     0.0497     0.9920     0.9920    -0.0000
  9 H      0.9071     1.0000     0.0929     0.9727     0.9727     0.0000
 10 H      0.9118     1.0000     0.0882     0.9678     0.9678     0.0000
 11 H      0.9218     1.0000     0.0782     0.9734     0.9734    -0.0000
 12 H      0.9124     1.0000     0.0876     0.9750     0.9750    -0.0000
 13 H      0.9078     1.0000     0.0922     0.9733     0.9733     0.0000
 14 H      0.9331     1.0000     0.0669     0.9841     0.9841     0.0000
 15 C      6.1919     6.0000    -0.1919     3.8871     3.8871    -0.0000
 16 C      6.0439     6.0000    -0.0439     3.8428     3.8428    -0.0000
 17 C      6.1830     6.0000    -0.1830     3.9156     3.9156    -0.0000
 18 C      6.1607     6.0000    -0.1607     3.9039     3.9039     0.0000
 19 C      6.1729     6.0000    -0.1729     3.9207     3.9207     0.0000
 20 H      0.9347     1.0000     0.0653     0.9839     0.9839    -0.0000
 21 H      0.9261     1.0000     0.0739     0.9723     0.9723     0.0000
 22 H      0.9955     1.0000     0.0045     1.0372     1.0372    -0.0000
 23 H      0.9113     1.0000     0.0887     0.9771     0.9771    -0.0000
 24 H      0.8886     1.0000     0.1114     0.9630     0.9630     0.0000
 25 H      0.9293     1.0000     0.0707     0.9743     0.9743    -0.0000
 26 H      0.9054     1.0000     0.0946     0.9767     0.9767     0.0000
 27 H      0.9168     1.0000     0.0832     0.9719     0.9719     0.0000
 28 H      0.9282     1.0000     0.0718     0.9810     0.9810     0.0000
 29 H      0.9161     1.0000     0.0839     0.9754     0.9754     0.0000
 30 C      6.1611     6.0000    -0.1611     3.9034     3.9034     0.0000
 31 C      6.1929     6.0000    -0.1929     3.8774     3.8774    -0.0000
 32 C      6.1404     6.0000    -0.1404     3.8542     3.8542    -0.0000
 33 C      6.1653     6.0000    -0.1653     3.8976     3.8976     0.0000
 34 C      6.1418     6.0000    -0.1418     3.9208     3.9208     0.0000
 35 H      0.9288     1.0000     0.0712     0.9767     0.9767    -0.0000
 36 H      0.9122     1.0000     0.0878     0.9757     0.9757    -0.0000
 37 H      0.9202     1.0000     0.0798     0.9780     0.9780    -0.0000
 38 H      0.9318     1.0000     0.0682     0.9795     0.9795    -0.0000
 39 H      0.9200     1.0000     0.0800     0.9811     0.9811    -0.0000
 40 H      0.9141     1.0000     0.0859     0.9738     0.9738     0.0000
 41 H      0.9138     1.0000     0.0862     0.9710     0.9710     0.0000
 42 H      0.9237     1.0000     0.0763     0.9794     0.9794     0.0000
 43 H      0.9237     1.0000     0.0763     0.9841     0.9841     0.0000
 44 H      0.9090     1.0000     0.0910     0.9735     0.9735     0.0000
 45 C      6.1226     6.0000    -0.1226     3.8886     3.8886     0.0000
 46 C      6.1584     6.0000    -0.1584     3.9549     3.9549     0.0000
 47 C      6.1310     6.0000    -0.1310     3.8875     3.8875     0.0000
 48 C      6.1953     6.0000    -0.1953     3.8792     3.8792     0.0000
 49 C      6.1492     6.0000    -0.1492     3.9046     3.9046     0.0000
 50 H      0.9156     1.0000     0.0844     0.9844     0.9844    -0.0000
 51 H      0.9509     1.0000     0.0491     0.9930     0.9930     0.0000
 52 H      0.9146     1.0000     0.0854     0.9743     0.9743     0.0000
 53 H      0.9057     1.0000     0.0943     0.9739     0.9739     0.0000
 54 H      0.9491     1.0000     0.0509     0.9965     0.9965     0.0000
 55 H      0.9147     1.0000     0.0853     0.9723     0.9723    -0.0000
 56 H      0.9068     1.0000     0.0932     0.9672     0.9672     0.0000
 57 H      0.9284     1.0000     0.0716     0.9741     0.9741     0.0000
 58 H      0.9425     1.0000     0.0575     0.9815     0.9815    -0.0000
 59 H      0.9125     1.0000     0.0875     0.9742     0.9742    -0.0000
 60 C      6.1288     6.0000    -0.1288     3.9075     3.9075     0.0000
 61 C      6.1538     6.0000    -0.1538     3.8978     3.8978     0.0000
 62 C      6.1767     6.0000    -0.1767     3.8931     3.8931     0.0000
 63 C      6.1525     6.0000    -0.1525     3.9093     3.9093     0.0000
 64 C      6.1516     6.0000    -0.1516     3.8918     3.8918     0.0000
 65 H      0.9171     1.0000     0.0829     0.9851     0.9851    -0.0000
 66 H      0.9374     1.0000     0.0626     0.9833     0.9833     0.0000
 67 H      0.9256     1.0000     0.0744     0.9821     0.9821     0.0000
 68 H      0.9226     1.0000     0.0774     0.9758     0.9758     0.0000
 69 H      0.9250     1.0000     0.0750     0.9748     0.9748     0.0000
 70 H      0.9186     1.0000     0.0814     0.9739     0.9739     0.0000
 71 H      0.9217     1.0000     0.0783     0.9783     0.9783     0.0000
 72 H      0.9206     1.0000     0.0794     0.9805     0.9805     0.0000
 73 H      0.9230     1.0000     0.0770     0.9803     0.9803     0.0000
 74 H      0.9252     1.0000     0.0748     0.9773     0.9773     0.0000
 75 C      6.1951     6.0000    -0.1951     3.8742     3.8742    -0.0000
 76 C      6.1051     6.0000    -0.1051     3.8211     3.8211     0.0000
 77 C      6.1346     6.0000    -0.1346     3.9207     3.9207     0.0000
 78 C      6.1453     6.0000    -0.1453     3.9131     3.9131     0.0000
 79 C      6.2146     6.0000    -0.2146     3.9135     3.9135     0.0000
 80 H      0.9171     1.0000     0.0829     0.9711     0.9711    -0.0000
 81 H      0.9264     1.0000     0.0736     0.9738     0.9738    -0.0000
 82 H      0.9393     1.0000     0.0607     0.9855     0.9855     0.0000
 83 H      0.9159     1.0000     0.0841     0.9784     0.9784     0.0000
 84 H      0.9340     1.0000     0.0660     0.9834     0.9834    -0.0000
 85 H      0.9165     1.0000     0.0835     0.9752     0.9752    -0.0000
 86 H      0.9194     1.0000     0.0806     0.9732     0.9732    -0.0000
 87 H      0.9158     1.0000     0.0842     0.9760     0.9760     0.0000
 88 H      0.9096     1.0000     0.0904     0.9743     0.9743    -0.0000
 89 H      0.9086     1.0000     0.0914     0.9737     0.9737     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9782 B(  0-C ,  4-C ) :   0.9699 B(  0-C ,  5-H ) :   0.9927 
B(  0-C ,  6-H ) :   0.9929 B(  1-C ,  2-C ) :   0.9504 B(  1-C ,  7-H ) :   0.9867 
B(  1-C ,  8-H ) :   0.9961 B(  2-C ,  3-C ) :   0.9836 B(  2-C ,  9-H ) :   0.9894 
B(  2-C , 10-H ) :   0.9907 B(  3-C ,  4-C ) :   0.9715 B(  3-C , 11-H ) :   0.9899 
B(  3-C , 12-H ) :   0.9884 B(  4-C , 13-H ) :   0.9861 B(  4-C , 14-H ) :   0.9972 
B( 15-C , 16-C ) :   0.9556 B( 15-C , 19-C ) :   0.9596 B( 15-C , 20-H ) :   1.0011 
B( 15-C , 21-H ) :   0.9930 B( 16-C , 17-C ) :   0.9620 B( 16-C , 22-H ) :   1.0020 
B( 16-C , 23-H ) :   0.9886 B( 17-C , 18-C ) :   0.9733 B( 17-C , 24-H ) :   0.9765 
B( 17-C , 25-H ) :   1.0076 B( 18-C , 19-C ) :   0.9829 B( 18-C , 26-H ) :   0.9822 
B( 18-C , 27-H ) :   1.0025 B( 19-C , 28-H ) :   0.9955 B( 19-C , 29-H ) :   0.9983 
B( 30-C , 31-C ) :   0.9654 B( 30-C , 34-C ) :   0.9813 B( 30-C , 35-H ) :   0.9982 
B( 30-C , 36-H ) :   0.9982 B( 31-C , 32-C ) :   0.9535 B( 31-C , 37-H ) :   0.9978 
B( 31-C , 38-H ) :   0.9928 B( 32-C , 33-C ) :   0.9542 B( 32-C , 39-H ) :   1.0019 
B( 32-C , 40-H ) :   0.9961 B( 33-C , 34-C ) :   0.9793 B( 33-C , 41-H ) :   1.0021 
B( 33-C , 42-H ) :   1.0011 B( 34-C , 43-H ) :   1.0005 B( 34-C , 44-H ) :   0.9894 
B( 45-C , 46-C ) :   0.9849 B( 45-C , 49-C ) :   0.9585 B( 45-C , 50-H ) :   0.9904 
B( 45-C , 51-H ) :   1.0010 B( 46-C , 47-C ) :   0.9932 B( 46-C , 52-H ) :   0.9869 
B( 46-C , 53-H ) :   0.9801 B( 47-C , 48-C ) :   0.9542 B( 47-C , 54-H ) :   1.0038 
B( 47-C , 55-H ) :   0.9876 B( 48-C , 49-C ) :   0.9709 B( 48-C , 56-H ) :   0.9901 
B( 48-C , 57-H ) :   0.9997 B( 49-C , 58-H ) :   1.0029 B( 49-C , 59-H ) :   0.9906 
B( 60-C , 61-C ) :   0.9862 B( 60-C , 64-C ) :   0.9671 B( 60-C , 65-H ) :   0.9840 
B( 60-C , 66-H ) :   0.9885 B( 61-C , 62-C ) :   0.9627 B( 61-C , 67-H ) :   0.9910 
B( 61-C , 68-H ) :   0.9882 B( 62-C , 63-C ) :   0.9785 B( 62-C , 69-H ) :   0.9901 
B( 62-C , 70-H ) :   0.9937 B( 63-C , 64-C ) :   0.9736 B( 63-C , 71-H ) :   0.9883 
B( 63-C , 72-H ) :   0.9890 B( 64-C , 73-H ) :   0.9905 B( 64-C , 74-H ) :   0.9946 
B( 75-C , 76-C ) :   0.9367 B( 75-C , 79-C ) :   0.9756 B( 75-C , 80-H ) :   0.9901 
B( 75-C , 81-H ) :   0.9930 B( 76-C , 77-C ) :   0.9535 B( 76-C , 82-H ) :   0.9985 
B( 76-C , 83-H ) :   1.0039 B( 77-C , 78-C ) :   0.9980 B( 77-C , 84-H ) :   0.9949 
B( 77-C , 85-H ) :   0.9922 B( 78-C , 79-C ) :   0.9711 B( 78-C , 86-H ) :   0.9944 
B( 78-C , 87-H ) :   1.0013 B( 79-C , 88-H ) :   0.9907 B( 79-C , 89-H ) :   0.9963 


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

Total SCF time: 0 days 0 hours 4 min 14 sec 

Total time                  ....     254.317 sec
Sum of individual times     ....     250.332 sec  ( 98.4%)

Fock matrix formation       ....     236.423 sec  ( 93.0%)
  Split-RI-J                ....      21.995 sec  (  9.3% of F)
  Chain of spheres X        ....     213.500 sec  ( 90.3% of F)
Diagonalization             ....       2.102 sec  (  0.8%)
Density matrix formation    ....       0.319 sec  (  0.1%)
Population analysis         ....       0.523 sec  (  0.2%)
Initial guess               ....       2.089 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.694 sec  (  0.7%)
SOSCF solution              ....       1.918 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 305.8 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.128 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.853 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 (    1.761 sec)
  Aux angular momentum 1               ... done (    2.754 sec)
  Aux angular momentum 2               ... done (    2.859 sec)
  Aux angular momentum 3               ... done (    1.882 sec)
  Aux angular momentum 4               ... done (    0.795 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.406 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.781 sec

IA-Transformation
Memory available                       ... 4223 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     6.146 sec

  Phase 2 completed in     7.602 sec
RI-Integral transformation completed in    18.016 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 =  1267.401 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.074960758 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                  ...    23985
Total number of batches                      ...      416
Average number of points per batch           ...       57
Average number of grid points per atom       ...      266

Memory available               ... 4098.6 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6426e-01 (   9.7 sec)
     CP-SCF ITERATION   1:   3.4652e-02 (   9.9 sec)
     CP-SCF ITERATION   2:   7.6159e-03 (   9.9 sec)
     CP-SCF ITERATION   3:   1.5170e-03 (  10.0 sec)
     CP-SCF ITERATION   4:   4.5773e-04 (  10.0 sec)
     CP-SCF ITERATION   5:   9.6519e-05 (  10.0 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                  ...   400766
Total number of batches                      ...     6310
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4453
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 :   -0.200016
   1 C :   -0.123535
   2 C :   -0.234079
   3 C :   -0.174801
   4 C :   -0.133657
   5 H :    0.095145
   6 H :    0.082944
   7 H :    0.104031
   8 H :    0.052929
   9 H :    0.096774
  10 H :    0.091747
  11 H :    0.082050
  12 H :    0.091583
  13 H :    0.096278
  14 H :    0.070325
  15 C :   -0.198915
  16 C :   -0.050267
  17 C :   -0.191957
  18 C :   -0.168181
  19 C :   -0.180816
  20 H :    0.068721
  21 H :    0.077619
  22 H :    0.007228
  23 H :    0.092853
  24 H :    0.115127
  25 H :    0.075036
  26 H :    0.098325
  27 H :    0.087216
  28 H :    0.075675
  29 H :    0.087790
  30 C :   -0.168769
  31 C :   -0.199904
  32 C :   -0.148878
  33 C :   -0.173305
  34 C :   -0.149352
  35 H :    0.075127
  36 H :    0.091625
  37 H :    0.083696
  38 H :    0.072227
  39 H :    0.084164
  40 H :    0.089820
  41 H :    0.090071
  42 H :    0.080237
  43 H :    0.080138
  44 H :    0.094743
  45 C :   -0.129676
  46 C :   -0.167288
  47 C :   -0.138736
  48 C :   -0.203426
  49 C :   -0.156557
  50 H :    0.088288
  51 H :    0.053114
  52 H :    0.089414
  53 H :    0.098285
  54 H :    0.054278
  55 H :    0.089395
  56 H :    0.096947
  57 H :    0.075702
  58 H :    0.061245
  59 H :    0.091616
  60 C :   -0.136576
  61 C :   -0.161823
  62 C :   -0.185008
  63 C :   -0.160330
  64 C :   -0.159345
  65 H :    0.087136
  66 H :    0.066118
  67 H :    0.078526
  68 H :    0.081409
  69 H :    0.078908
  70 H :    0.085308
  71 H :    0.082200
  72 H :    0.083327
  73 H :    0.080958
  74 H :    0.078746
  75 C :   -0.201464
  76 C :   -0.112691
  77 C :   -0.142936
  78 C :   -0.153156
  79 C :   -0.222426
  80 H :    0.086883
  81 H :    0.077700
  82 H :    0.063881
  83 H :    0.088289
  84 H :    0.069832
  85 H :    0.087329
  86 H :    0.084417
  87 H :    0.087916
  88 H :    0.094339
  89 H :    0.095121
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.249749
   1 C :   -0.251352
   2 C :   -0.242122
   3 C :   -0.248498
   4 C :   -0.247474
   5 H :    0.119362
   6 H :    0.124897
   7 H :    0.127441
   8 H :    0.125883
   9 H :    0.123528
  10 H :    0.121481
  11 H :    0.126422
  12 H :    0.123456
  13 H :    0.124928
  14 H :    0.115467
  15 C :   -0.248987
  16 C :   -0.237732
  17 C :   -0.246042
  18 C :   -0.247745
  19 C :   -0.234268
  20 H :    0.117193
  21 H :    0.116599
  22 H :    0.125387
  23 H :    0.118684
  24 H :    0.120753
  25 H :    0.130885
  26 H :    0.124429
  27 H :    0.128911
  28 H :    0.113886
  29 H :    0.121179
  30 C :   -0.240249
  31 C :   -0.255756
  32 C :   -0.255520
  33 C :   -0.250819
  34 C :   -0.229912
  35 H :    0.127760
  36 H :    0.111544
  37 H :    0.123431
  38 H :    0.127427
  39 H :    0.119224
  40 H :    0.125506
  41 H :    0.130199
  42 H :    0.123588
  43 H :    0.119515
  44 H :    0.120620
  45 C :   -0.242890
  46 C :   -0.220669
  47 C :   -0.239817
  48 C :   -0.258481
  49 C :   -0.267817
  50 H :    0.110042
  51 H :    0.133583
  52 H :    0.122386
  53 H :    0.129612
  54 H :    0.117713
  55 H :    0.125266
  56 H :    0.110566
  57 H :    0.131661
  58 H :    0.129371
  59 H :    0.121086
  60 C :   -0.235467
  61 C :   -0.260628
  62 C :   -0.262365
  63 C :   -0.237301
  64 C :   -0.256406
  65 H :    0.117725
  66 H :    0.127180
  67 H :    0.123180
  68 H :    0.134187
  69 H :    0.128094
  70 H :    0.128185
  71 H :    0.122513
  72 H :    0.124761
  73 H :    0.126214
  74 H :    0.120147
  75 C :   -0.260399
  76 C :   -0.246709
  77 C :   -0.250361
  78 C :   -0.242406
  79 C :   -0.238548
  80 H :    0.134927
  81 H :    0.130360
  82 H :    0.125223
  83 H :    0.117517
  84 H :    0.119149
  85 H :    0.122307
  86 H :    0.125734
  87 H :    0.123949
  88 H :    0.123176
  89 H :    0.121093

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.770300  s :     2.770300
      pz      :     1.004578  p :     3.000629
      px      :     0.989878
      py      :     1.006173
      dz2     :     0.097732  d :     0.431380
      dxz     :     0.111890
      dyz     :     0.070597
      dx2y2   :     0.112329
      dxy     :     0.038833
      f0      :     0.008726  f :     0.047440
      f+1     :     0.007422
      f-1     :     0.007337
      f+2     :     0.005997
      f-2     :     0.008315
      f+3     :     0.003882
      f-3     :     0.005761
  1 C s       :     2.775136  s :     2.775136
      pz      :     1.010646  p :     3.003999
      px      :     0.985410
      py      :     1.007943
      dz2     :     0.092977  d :     0.425717
      dxz     :     0.074435
      dyz     :     0.098022
      dx2y2   :     0.061859
      dxy     :     0.098425
      f0      :     0.007766  f :     0.046500
      f+1     :     0.008411
      f-1     :     0.006125
      f+2     :     0.007591
      f-2     :     0.004810
      f+3     :     0.006207
      f-3     :     0.005589
  2 C s       :     2.785762  s :     2.785762
      pz      :     1.000894  p :     3.004566
      px      :     0.995228
      py      :     1.008443
      dz2     :     0.085125  d :     0.408860
      dxz     :     0.111872
      dyz     :     0.043556
      dx2y2   :     0.103422
      dxy     :     0.064885
      f0      :     0.005723  f :     0.042935
      f+1     :     0.007060
      f-1     :     0.006147
      f+2     :     0.005031
      f-2     :     0.007156
      f+3     :     0.005609
      f-3     :     0.006208
  3 C s       :     2.779701  s :     2.779701
      pz      :     0.995989  p :     2.993037
      px      :     0.992732
      py      :     1.004315
      dz2     :     0.091022  d :     0.429575
      dxz     :     0.104559
      dyz     :     0.081088
      dx2y2   :     0.038372
      dxy     :     0.114533
      f0      :     0.008744  f :     0.046186
      f+1     :     0.008793
      f-1     :     0.004072
      f+2     :     0.008362
      f-2     :     0.006574
      f+3     :     0.005606
      f-3     :     0.004035
  4 C s       :     2.767845  s :     2.767845
      pz      :     0.998483  p :     3.003117
      px      :     0.996030
      py      :     1.008605
      dz2     :     0.054772  d :     0.429704
      dxz     :     0.101500
      dyz     :     0.114667
      dx2y2   :     0.079790
      dxy     :     0.078976
      f0      :     0.006365  f :     0.046808
      f+1     :     0.009858
      f-1     :     0.003644
      f+2     :     0.007430
      f-2     :     0.006808
      f+3     :     0.007968
      f-3     :     0.004737
  5 H s       :     0.816513  s :     0.816513
      pz      :     0.018551  p :     0.064125
      px      :     0.030673
      py      :     0.014901
  6 H s       :     0.813334  s :     0.813334
      pz      :     0.013075  p :     0.061769
      px      :     0.013543
      py      :     0.035150
  7 H s       :     0.811837  s :     0.811837
      pz      :     0.024383  p :     0.060723
      px      :     0.012726
      py      :     0.023614
  8 H s       :     0.812402  s :     0.812402
      pz      :     0.013151  p :     0.061715
      px      :     0.025294
      py      :     0.023270
  9 H s       :     0.813836  s :     0.813836
      pz      :     0.026312  p :     0.062637
      px      :     0.022026
      py      :     0.014299
 10 H s       :     0.817419  s :     0.817419
      pz      :     0.013175  p :     0.061100
      px      :     0.012260
      py      :     0.035665
 11 H s       :     0.814815  s :     0.814815
      pz      :     0.012965  p :     0.058764
      px      :     0.021397
      py      :     0.024401
 12 H s       :     0.814267  s :     0.814267
      pz      :     0.018665  p :     0.062277
      px      :     0.018557
      py      :     0.025055
 13 H s       :     0.816979  s :     0.816979
      pz      :     0.019682  p :     0.058093
      px      :     0.013809
      py      :     0.024602
 14 H s       :     0.809777  s :     0.809777
      pz      :     0.024105  p :     0.074756
      px      :     0.019448
      py      :     0.031202
 15 C s       :     2.758675  s :     2.758675
      pz      :     1.018900  p :     3.013423
      px      :     1.008988
      py      :     0.985535
      dz2     :     0.049984  d :     0.429971
      dxz     :     0.090041
      dyz     :     0.103325
      dx2y2   :     0.092952
      dxy     :     0.093669
      f0      :     0.004813  f :     0.046918
      f+1     :     0.007849
      f-1     :     0.005189
      f+2     :     0.006429
      f-2     :     0.006135
      f+3     :     0.008014
      f-3     :     0.008489
 16 C s       :     2.762669  s :     2.762669
      pz      :     1.012533  p :     3.009140
      px      :     1.004955
      py      :     0.991652
      dz2     :     0.090133  d :     0.418925
      dxz     :     0.057587
      dyz     :     0.065651
      dx2y2   :     0.100092
      dxy     :     0.105462
      f0      :     0.007519  f :     0.046998
      f+1     :     0.003805
      f-1     :     0.003964
      f+2     :     0.007594
      f-2     :     0.006813
      f+3     :     0.009201
      f-3     :     0.008102
 17 C s       :     2.784915  s :     2.784915
      pz      :     1.004778  p :     2.994665
      px      :     1.003246
      py      :     0.986641
      dz2     :     0.074633  d :     0.420220
      dxz     :     0.074811
      dyz     :     0.098871
      dx2y2   :     0.096606
      dxy     :     0.075299
      f0      :     0.005173  f :     0.046243
      f+1     :     0.006215
      f-1     :     0.006759
      f+2     :     0.008744
      f-2     :     0.004699
      f+3     :     0.007774
      f-3     :     0.006878
 18 C s       :     2.781002  s :     2.781002
      pz      :     1.008218  p :     2.995396
      px      :     0.999246
      py      :     0.987932
      dz2     :     0.084648  d :     0.425056
      dxz     :     0.092309
      dyz     :     0.061365
      dx2y2   :     0.078796
      dxy     :     0.107939
      f0      :     0.004343  f :     0.046291
      f+1     :     0.008567
      f-1     :     0.004899
      f+2     :     0.006436
      f-2     :     0.007133
      f+3     :     0.008135
      f-3     :     0.006779
 19 C s       :     2.777206  s :     2.777206
      pz      :     1.011483  p :     3.002941
      px      :     0.998908
      py      :     0.992550
      dz2     :     0.103999  d :     0.409956
      dxz     :     0.045208
      dyz     :     0.068893
      dx2y2   :     0.107542
      dxy     :     0.084315
      f0      :     0.006713  f :     0.044165
      f+1     :     0.003068
      f-1     :     0.005286
      f+2     :     0.005958
      f-2     :     0.007800
      f+3     :     0.007677
      f-3     :     0.007663
 20 H s       :     0.813392  s :     0.813392
      pz      :     0.024290  p :     0.069415
      px      :     0.015890
      py      :     0.029236
 21 H s       :     0.814104  s :     0.814104
      pz      :     0.025822  p :     0.069296
      px      :     0.023054
      py      :     0.020420
 22 H s       :     0.804755  s :     0.804755
      pz      :     0.039009  p :     0.069859
      px      :     0.014774
      py      :     0.016075
 23 H s       :     0.813645  s :     0.813645
      pz      :     0.019472  p :     0.067671
      px      :     0.029117
      py      :     0.019082
 24 H s       :     0.818852  s :     0.818852
      pz      :     0.029619  p :     0.060396
      px      :     0.012173
      py      :     0.018604
 25 H s       :     0.809117  s :     0.809117
      pz      :     0.019614  p :     0.059998
      px      :     0.026581
      py      :     0.013803
 26 H s       :     0.814896  s :     0.814896
      pz      :     0.014039  p :     0.060675
      px      :     0.018934
      py      :     0.027702
 27 H s       :     0.808241  s :     0.808241
      pz      :     0.029280  p :     0.062847
      px      :     0.019735
      py      :     0.013832
 28 H s       :     0.820681  s :     0.820681
      pz      :     0.016531  p :     0.065433
      px      :     0.035068
      py      :     0.013834
 29 H s       :     0.813728  s :     0.813728
      pz      :     0.036663  p :     0.065093
      px      :     0.014186
      py      :     0.014243
 30 C s       :     2.755565  s :     2.755565
      pz      :     0.996633  p :     2.997245
      px      :     1.008857
      py      :     0.991754
      dz2     :     0.115509  d :     0.437797
      dxz     :     0.070492
      dyz     :     0.101840
      dx2y2   :     0.041278
      dxy     :     0.108678
      f0      :     0.008625  f :     0.049643
      f+1     :     0.007980
      f-1     :     0.008649
      f+2     :     0.009371
      f-2     :     0.006443
      f+3     :     0.003553
      f-3     :     0.005022
 31 C s       :     2.752218  s :     2.752218
      pz      :     1.001248  p :     3.004937
      px      :     1.002344
      py      :     1.001345
      dz2     :     0.073677  d :     0.447645
      dxz     :     0.090665
      dyz     :     0.118368
      dx2y2   :     0.089997
      dxy     :     0.074938
      f0      :     0.009352  f :     0.050956
      f+1     :     0.003888
      f-1     :     0.008998
      f+2     :     0.006385
      f-2     :     0.009781
      f+3     :     0.007587
      f-3     :     0.004965
 32 C s       :     2.748588  s :     2.748588
      pz      :     1.008184  p :     3.007389
      px      :     1.015667
      py      :     0.983538
      dz2     :     0.102314  d :     0.448153
      dxz     :     0.089939
      dyz     :     0.096787
      dx2y2   :     0.057224
      dxy     :     0.101890
      f0      :     0.008542  f :     0.051390
      f+1     :     0.006152
      f-1     :     0.011984
      f+2     :     0.008405
      f-2     :     0.004637
      f+3     :     0.005032
      f-3     :     0.006639
 33 C s       :     2.762645  s :     2.762645
      pz      :     1.003128  p :     2.986999
      px      :     0.997027
      py      :     0.986844
      dz2     :     0.103460  d :     0.450962
      dxz     :     0.067737
      dyz     :     0.119206
      dx2y2   :     0.102286
      dxy     :     0.058274
      f0      :     0.008831  f :     0.050213
      f+1     :     0.008247
      f-1     :     0.009261
      f+2     :     0.005084
      f-2     :     0.008361
      f+3     :     0.006349
      f-3     :     0.004080
 34 C s       :     2.760891  s :     2.760891
      pz      :     0.986931  p :     3.000842
      px      :     1.018411
      py      :     0.995500
      dz2     :     0.062614  d :     0.421091
      dxz     :     0.115566
      dyz     :     0.098142
      dx2y2   :     0.077801
      dxy     :     0.066968
      f0      :     0.007898  f :     0.047088
      f+1     :     0.003669
      f-1     :     0.010229
      f+2     :     0.007483
      f-2     :     0.006279
      f+3     :     0.005295
      f-3     :     0.006236
 35 H s       :     0.811425  s :     0.811425
      pz      :     0.014282  p :     0.060815
      px      :     0.029715
      py      :     0.016819
 36 H s       :     0.814581  s :     0.814581
      pz      :     0.016503  p :     0.073875
      px      :     0.027965
      py      :     0.029407
 37 H s       :     0.805747  s :     0.805747
      pz      :     0.025839  p :     0.070822
      px      :     0.024119
      py      :     0.020864
 38 H s       :     0.811840  s :     0.811840
      pz      :     0.016167  p :     0.060733
      px      :     0.032102
      py      :     0.012464
 39 H s       :     0.808972  s :     0.808972
      pz      :     0.026415  p :     0.071804
      px      :     0.027123
      py      :     0.018266
 40 H s       :     0.810315  s :     0.810315
      pz      :     0.014172  p :     0.064179
      px      :     0.025917
      py      :     0.024089
 41 H s       :     0.811805  s :     0.811805
      pz      :     0.012320  p :     0.057996
      px      :     0.033109
      py      :     0.012567
 42 H s       :     0.811626  s :     0.811626
      pz      :     0.018554  p :     0.064786
      px      :     0.017351
      py      :     0.028881
 43 H s       :     0.811071  s :     0.811071
      pz      :     0.021344  p :     0.069414
      px      :     0.030262
      py      :     0.017808
 44 H s       :     0.813097  s :     0.813097
      pz      :     0.024263  p :     0.066284
      px      :     0.028078
      py      :     0.013943
 45 C s       :     2.757582  s :     2.757582
      pz      :     1.009044  p :     3.008970
      px      :     1.004852
      py      :     0.995074
      dz2     :     0.068473  d :     0.428360
      dxz     :     0.077638
      dyz     :     0.081332
      dx2y2   :     0.103258
      dxy     :     0.097658
      f0      :     0.005053  f :     0.047979
      f+1     :     0.005269
      f-1     :     0.004134
      f+2     :     0.009392
      f-2     :     0.006383
      f+3     :     0.007350
      f-3     :     0.010398
 46 C s       :     2.799086  s :     2.799086
      pz      :     0.995195  p :     2.992050
      px      :     1.001300
      py      :     0.995555
      dz2     :     0.052290  d :     0.387111
      dxz     :     0.087122
      dyz     :     0.096987
      dx2y2   :     0.076185
      dxy     :     0.074528
      f0      :     0.004597  f :     0.042421
      f+1     :     0.005391
      f-1     :     0.007326
      f+2     :     0.005743
      f-2     :     0.005577
      f+3     :     0.006221
      f-3     :     0.007566
 47 C s       :     2.776737  s :     2.776737
      pz      :     1.006007  p :     2.998636
      px      :     0.998653
      py      :     0.993976
      dz2     :     0.092096  d :     0.418984
      dxz     :     0.091698
      dyz     :     0.040770
      dx2y2   :     0.113075
      dxy     :     0.081344
      f0      :     0.005690  f :     0.045460
      f+1     :     0.006976
      f-1     :     0.003847
      f+2     :     0.005466
      f-2     :     0.008013
      f+3     :     0.008297
      f-3     :     0.007172
 48 C s       :     2.753844  s :     2.753844
      pz      :     1.007136  p :     2.994074
      px      :     0.983662
      py      :     1.003276
      dz2     :     0.110206  d :     0.457645
      dxz     :     0.082921
      dyz     :     0.082722
      dx2y2   :     0.069484
      dxy     :     0.112311
      f0      :     0.008081  f :     0.052919
      f+1     :     0.007664
      f-1     :     0.007122
      f+2     :     0.005598
      f-2     :     0.008943
      f+3     :     0.007745
      f-3     :     0.007765
 49 C s       :     2.742090  s :     2.742090
      pz      :     1.008915  p :     2.997134
      px      :     0.990616
      py      :     0.997603
      dz2     :     0.084744  d :     0.474531
      dxz     :     0.117477
      dyz     :     0.076159
      dx2y2   :     0.080575
      dxy     :     0.115577
      f0      :     0.008194  f :     0.054062
      f+1     :     0.007399
      f-1     :     0.006334
      f+2     :     0.007270
      f-2     :     0.008990
      f+3     :     0.008543
      f-3     :     0.007331
 50 H s       :     0.816664  s :     0.816664
      pz      :     0.037091  p :     0.073294
      px      :     0.018236
      py      :     0.017967
 51 H s       :     0.801262  s :     0.801262
      pz      :     0.022892  p :     0.065155
      px      :     0.015446
      py      :     0.026818
 52 H s       :     0.811786  s :     0.811786
      pz      :     0.022723  p :     0.065828
      px      :     0.026701
      py      :     0.016404
 53 H s       :     0.814833  s :     0.814833
      pz      :     0.024472  p :     0.055555
      px      :     0.011164
      py      :     0.019919
 54 H s       :     0.812087  s :     0.812087
      pz      :     0.037077  p :     0.070200
      px      :     0.017657
      py      :     0.015466
 55 H s       :     0.816212  s :     0.816212
      pz      :     0.013304  p :     0.058522
      px      :     0.012401
      py      :     0.032816
 56 H s       :     0.819546  s :     0.819546
      pz      :     0.032560  p :     0.069887
      px      :     0.018325
      py      :     0.019002
 57 H s       :     0.810068  s :     0.810068
      pz      :     0.014480  p :     0.058271
      px      :     0.022832
      py      :     0.020959
 58 H s       :     0.805205  s :     0.805205
      pz      :     0.018915  p :     0.065424
      px      :     0.017616
      py      :     0.028894
 59 H s       :     0.808065  s :     0.808065
      pz      :     0.026336  p :     0.070849
      px      :     0.023610
      py      :     0.020903
 60 C s       :     2.767226  s :     2.767226
      pz      :     0.998749  p :     2.997199
      px      :     1.005783
      py      :     0.992667
      dz2     :     0.105050  d :     0.423175
      dxz     :     0.046999
      dyz     :     0.083811
      dx2y2   :     0.076585
      dxy     :     0.110730
      f0      :     0.005039  f :     0.047866
      f+1     :     0.005724
      f-1     :     0.008269
      f+2     :     0.006327
      f-2     :     0.008414
      f+3     :     0.006957
      f-3     :     0.007136
 61 C s       :     2.760841  s :     2.760841
      pz      :     1.010210  p :     2.995613
      px      :     1.002434
      py      :     0.982970
      dz2     :     0.105774  d :     0.452012
      dxz     :     0.085009
      dyz     :     0.110373
      dx2y2   :     0.072450
      dxy     :     0.078407
      f0      :     0.011773  f :     0.052161
      f+1     :     0.005802
      f-1     :     0.007311
      f+2     :     0.007868
      f-2     :     0.009675
      f+3     :     0.006252
      f-3     :     0.003479
 62 C s       :     2.767257  s :     2.767257
      pz      :     1.006214  p :     2.988462
      px      :     0.994322
      py      :     0.987926
      dz2     :     0.089822  d :     0.454240
      dxz     :     0.110878
      dyz     :     0.083912
      dx2y2   :     0.066327
      dxy     :     0.103300
      f0      :     0.008531  f :     0.052406
      f+1     :     0.007473
      f-1     :     0.008005
      f+2     :     0.009358
      f-2     :     0.006222
      f+3     :     0.004604
      f-3     :     0.008213
 63 C s       :     2.771446  s :     2.771446
      pz      :     1.004925  p :     2.996997
      px      :     0.999020
      py      :     0.993052
      dz2     :     0.092914  d :     0.421273
      dxz     :     0.074722
      dyz     :     0.104368
      dx2y2   :     0.089671
      dxy     :     0.059598
      f0      :     0.008416  f :     0.047585
      f+1     :     0.009211
      f-1     :     0.007740
      f+2     :     0.004377
      f-2     :     0.006563
      f+3     :     0.006334
      f-3     :     0.004943
 64 C s       :     2.762709  s :     2.762709
      pz      :     1.002276  p :     2.995699
      px      :     1.003936
      py      :     0.989487
      dz2     :     0.100173  d :     0.447449
      dxz     :     0.108665
      dyz     :     0.077069
      dx2y2   :     0.101929
      dxy     :     0.059613
      f0      :     0.008418  f :     0.050549
      f+1     :     0.007825
      f-1     :     0.010264
      f+2     :     0.005065
      f-2     :     0.006598
      f+3     :     0.006996
      f-3     :     0.005383
 65 H s       :     0.811149  s :     0.811149
      pz      :     0.035573  p :     0.071125
      px      :     0.016710
      py      :     0.018842
 66 H s       :     0.811560  s :     0.811560
      pz      :     0.012882  p :     0.061260
      px      :     0.027082
      py      :     0.021296
 67 H s       :     0.810450  s :     0.810450
      pz      :     0.017390  p :     0.066370
      px      :     0.033714
      py      :     0.015266
 68 H s       :     0.807396  s :     0.807396
      pz      :     0.014937  p :     0.058416
      px      :     0.018029
      py      :     0.025450
 69 H s       :     0.812167  s :     0.812167
      pz      :     0.024421  p :     0.059739
      px      :     0.022392
      py      :     0.012927
 70 H s       :     0.813347  s :     0.813347
      pz      :     0.013105  p :     0.058469
      px      :     0.023401
      py      :     0.021964
 71 H s       :     0.810628  s :     0.810628
      pz      :     0.019579  p :     0.066859
      px      :     0.018691
      py      :     0.028589
 72 H s       :     0.811739  s :     0.811739
      pz      :     0.014368  p :     0.063500
      px      :     0.035154
      py      :     0.013979
 73 H s       :     0.812434  s :     0.812434
      pz      :     0.013843  p :     0.061351
      px      :     0.014123
      py      :     0.033385
 74 H s       :     0.812733  s :     0.812733
      pz      :     0.019948  p :     0.067120
      px      :     0.030391
      py      :     0.016782
 75 C s       :     2.770877  s :     2.770877
      pz      :     0.999113  p :     3.004278
      px      :     1.011471
      py      :     0.993694
      dz2     :     0.091020  d :     0.436411
      dxz     :     0.108776
      dyz     :     0.070988
      dx2y2   :     0.092212
      dxy     :     0.073416
      f0      :     0.008767  f :     0.048833
      f+1     :     0.006245
      f-1     :     0.008817
      f+2     :     0.006123
      f-2     :     0.006665
      f+3     :     0.006735
      f-3     :     0.005481
 76 C s       :     2.758526  s :     2.758526
      pz      :     0.991421  p :     3.003419
      px      :     1.011875
      py      :     1.000123
      dz2     :     0.084863  d :     0.436773
      dxz     :     0.083828
      dyz     :     0.112882
      dx2y2   :     0.084809
      dxy     :     0.070390
      f0      :     0.009089  f :     0.047991
      f+1     :     0.006686
      f-1     :     0.006221
      f+2     :     0.005875
      f-2     :     0.007827
      f+3     :     0.005175
      f-3     :     0.007118
 77 C s       :     2.757627  s :     2.757627
      pz      :     0.993603  p :     3.003060
      px      :     1.006741
      py      :     1.002715
      dz2     :     0.104364  d :     0.439638
      dxz     :     0.099266
      dyz     :     0.076601
      dx2y2   :     0.116672
      dxy     :     0.042736
      f0      :     0.008481  f :     0.050036
      f+1     :     0.007405
      f-1     :     0.009448
      f+2     :     0.006891
      f-2     :     0.007488
      f+3     :     0.005538
      f-3     :     0.004784
 78 C s       :     2.780446  s :     2.780446
      pz      :     0.989856  p :     2.991326
      px      :     1.007420
      py      :     0.994050
      dz2     :     0.087129  d :     0.424498
      dxz     :     0.089515
      dyz     :     0.078479
      dx2y2   :     0.067438
      dxy     :     0.101938
      f0      :     0.004826  f :     0.046135
      f+1     :     0.008821
      f-1     :     0.006532
      f+2     :     0.006761
      f-2     :     0.005903
      f+3     :     0.006196
      f-3     :     0.007094
 79 C s       :     2.785077  s :     2.785077
      pz      :     0.996474  p :     3.001031
      px      :     1.003699
      py      :     1.000858
      dz2     :     0.089668  d :     0.408419
      dxz     :     0.070721
      dyz     :     0.116404
      dx2y2   :     0.092986
      dxy     :     0.038641
      f0      :     0.007773  f :     0.044022
      f+1     :     0.007767
      f-1     :     0.006505
      f+2     :     0.005294
      f-2     :     0.008658
      f+3     :     0.005018
      f-3     :     0.003007
 80 H s       :     0.804540  s :     0.804540
      pz      :     0.013453  p :     0.060533
      px      :     0.014035
      py      :     0.033045
 81 H s       :     0.807714  s :     0.807714
      pz      :     0.023628  p :     0.061926
      px      :     0.024431
      py      :     0.013868
 82 H s       :     0.809416  s :     0.809416
      pz      :     0.025259  p :     0.065361
      px      :     0.017043
      py      :     0.023060
 83 H s       :     0.811234  s :     0.811234
      pz      :     0.018885  p :     0.071249
      px      :     0.034790
      py      :     0.017574
 84 H s       :     0.812460  s :     0.812460
      pz      :     0.016442  p :     0.068390
      px      :     0.015801
      py      :     0.036148
 85 H s       :     0.814475  s :     0.814475
      pz      :     0.016712  p :     0.063219
      px      :     0.032464
      py      :     0.014042
 86 H s       :     0.814441  s :     0.814441
      pz      :     0.014265  p :     0.059825
      px      :     0.022814
      py      :     0.022747
 87 H s       :     0.813163  s :     0.813163
      pz      :     0.029426  p :     0.062887
      px      :     0.018891
      py      :     0.014570
 88 H s       :     0.815361  s :     0.815361
      pz      :     0.012247  p :     0.061463
      px      :     0.036157
      py      :     0.013059
 89 H s       :     0.812217  s :     0.812217
      pz      :     0.022266  p :     0.066690
      px      :     0.015420
      py      :     0.029005


                      *****************************
                      * 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      6.2000     6.0000    -0.2000     4.0431     3.7191     0.3240
  1 C      6.1235     6.0000    -0.1235     3.9676     3.6444     0.3232
  2 C      6.2341     6.0000    -0.2341     4.0125     3.6818     0.3307
  3 C      6.1748     6.0000    -0.1748     4.0176     3.6936     0.3240
  4 C      6.1337     6.0000    -0.1337     3.9737     3.6570     0.3168
  5 H      0.9049     1.0000     0.0951     0.9778     0.9266     0.0512
  6 H      0.9171     1.0000     0.0829     0.9838     0.9310     0.0528
  7 H      0.8960     1.0000     0.1040     0.9771     0.9249     0.0522
  8 H      0.9471     1.0000     0.0529     1.0036     0.9458     0.0578
  9 H      0.9032     1.0000     0.0968     0.9819     0.9287     0.0532
 10 H      0.9083     1.0000     0.0917     0.9778     0.9227     0.0551
 11 H      0.9180     1.0000     0.0820     0.9832     0.9290     0.0541
 12 H      0.9084     1.0000     0.0916     0.9841     0.9318     0.0523
 13 H      0.9037     1.0000     0.0963     0.9822     0.9298     0.0524
 14 H      0.9297     1.0000     0.0703     0.9947     0.9432     0.0514
 15 C      6.1989     6.0000    -0.1989     3.9987     3.6753     0.3234
 16 C      6.0503     6.0000    -0.0503     3.9441     3.6305     0.3136
 17 C      6.1920     6.0000    -0.1920     4.0292     3.6975     0.3318
 18 C      6.1682     6.0000    -0.1682     4.0123     3.6886     0.3237
 19 C      6.1808     6.0000    -0.1808     4.0305     3.7064     0.3241
 20 H      0.9313     1.0000     0.0687     0.9948     0.9408     0.0540
 21 H      0.9224     1.0000     0.0776     0.9827     0.9296     0.0531
 22 H      0.9928     1.0000     0.0072     1.0503     0.9924     0.0578
 23 H      0.9071     1.0000     0.0929     0.9859     0.9360     0.0499
 24 H      0.8849     1.0000     0.1151     0.9717     0.9190     0.0527
 25 H      0.9250     1.0000     0.0750     0.9839     0.9289     0.0551
 26 H      0.9017     1.0000     0.0983     0.9858     0.9328     0.0530
 27 H      0.9128     1.0000     0.0872     0.9813     0.9287     0.0526
 28 H      0.9243     1.0000     0.0757     0.9907     0.9379     0.0528
 29 H      0.9122     1.0000     0.0878     0.9847     0.9326     0.0521
 30 C      6.1688     6.0000    -0.1688     4.0115     3.6960     0.3154
 31 C      6.1999     6.0000    -0.1999     3.9888     3.6695     0.3193
 32 C      6.1489     6.0000    -0.1489     3.9641     3.6510     0.3131
 33 C      6.1733     6.0000    -0.1733     4.0068     3.6887     0.3181
 34 C      6.1494     6.0000    -0.1494     4.0265     3.7135     0.3130
 35 H      0.9249     1.0000     0.0751     0.9863     0.9324     0.0539
 36 H      0.9084     1.0000     0.0916     0.9848     0.9366     0.0482
 37 H      0.9163     1.0000     0.0837     0.9876     0.9365     0.0511
 38 H      0.9278     1.0000     0.0722     0.9898     0.9349     0.0549
 39 H      0.9158     1.0000     0.0842     0.9899     0.9409     0.0491
 40 H      0.9102     1.0000     0.0898     0.9831     0.9316     0.0515
 41 H      0.9099     1.0000     0.0901     0.9803     0.9263     0.0540
 42 H      0.9198     1.0000     0.0802     0.9888     0.9366     0.0521
 43 H      0.9199     1.0000     0.0801     0.9935     0.9432     0.0504
 44 H      0.9053     1.0000     0.0947     0.9826     0.9324     0.0502
 45 C      6.1297     6.0000    -0.1297     3.9951     3.6793     0.3159
 46 C      6.1673     6.0000    -0.1673     4.0652     3.7332     0.3321
 47 C      6.1387     6.0000    -0.1387     3.9955     3.6705     0.3250
 48 C      6.2034     6.0000    -0.2034     3.9906     3.6703     0.3204
 49 C      6.1566     6.0000    -0.1566     4.0109     3.6983     0.3126
 50 H      0.9117     1.0000     0.0883     0.9940     0.9454     0.0486
 51 H      0.9469     1.0000     0.0531     1.0035     0.9492     0.0543
 52 H      0.9106     1.0000     0.0894     0.9835     0.9316     0.0519
 53 H      0.9017     1.0000     0.0983     0.9828     0.9289     0.0539
 54 H      0.9457     1.0000     0.0543     1.0075     0.9533     0.0542
 55 H      0.9106     1.0000     0.0894     0.9815     0.9277     0.0539
 56 H      0.9031     1.0000     0.0969     0.9764     0.9267     0.0497
 57 H      0.9243     1.0000     0.0757     0.9838     0.9291     0.0547
 58 H      0.9388     1.0000     0.0612     0.9922     0.9372     0.0550
 59 H      0.9084     1.0000     0.0916     0.9834     0.9345     0.0489
 60 C      6.1366     6.0000    -0.1366     4.0140     3.6967     0.3173
 61 C      6.1618     6.0000    -0.1618     4.0054     3.6888     0.3167
 62 C      6.1850     6.0000    -0.1850     4.0021     3.6824     0.3197
 63 C      6.1603     6.0000    -0.1603     4.0166     3.6983     0.3184
 64 C      6.1593     6.0000    -0.1593     3.9989     3.6835     0.3154
 65 H      0.9129     1.0000     0.0871     0.9939     0.9454     0.0485
 66 H      0.9339     1.0000     0.0661     0.9941     0.9394     0.0548
 67 H      0.9215     1.0000     0.0785     0.9914     0.9403     0.0511
 68 H      0.9186     1.0000     0.0814     0.9854     0.9317     0.0537
 69 H      0.9211     1.0000     0.0789     0.9844     0.9309     0.0535
 70 H      0.9147     1.0000     0.0853     0.9832     0.9302     0.0531
 71 H      0.9178     1.0000     0.0822     0.9877     0.9369     0.0509
 72 H      0.9167     1.0000     0.0833     0.9899     0.9382     0.0516
 73 H      0.9190     1.0000     0.0810     0.9897     0.9373     0.0525
 74 H      0.9213     1.0000     0.0787     0.9870     0.9363     0.0507
 75 C      6.2015     6.0000    -0.2015     3.9855     3.6597     0.3258
 76 C      6.1127     6.0000    -0.1127     3.9296     3.6131     0.3166
 77 C      6.1429     6.0000    -0.1429     4.0270     3.7119     0.3151
 78 C      6.1532     6.0000    -0.1532     4.0211     3.6975     0.3236
 79 C      6.2224     6.0000    -0.2224     4.0269     3.6963     0.3306
 80 H      0.9131     1.0000     0.0869     0.9809     0.9256     0.0552
 81 H      0.9223     1.0000     0.0777     0.9834     0.9293     0.0541
 82 H      0.9361     1.0000     0.0639     0.9971     0.9413     0.0559
 83 H      0.9117     1.0000     0.0883     0.9874     0.9376     0.0497
 84 H      0.9302     1.0000     0.0698     0.9931     0.9414     0.0517
 85 H      0.9127     1.0000     0.0873     0.9845     0.9331     0.0513
 86 H      0.9156     1.0000     0.0844     0.9828     0.9285     0.0543
 87 H      0.9121     1.0000     0.0879     0.9855     0.9325     0.0530
 88 H      0.9057     1.0000     0.0943     0.9831     0.9303     0.0528
 89 H      0.9049     1.0000     0.0951     0.9829     0.9311     0.0518

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9168 B(  0-C ,  4-C ) :   0.9057 B(  0-C ,  5-H ) :   0.9516 
B(  0-C ,  6-H ) :   0.9510 B(  1-C ,  2-C ) :   0.8876 B(  1-C ,  7-H ) :   0.9444 
B(  1-C ,  8-H ) :   0.9510 B(  2-C ,  3-C ) :   0.9196 B(  2-C ,  9-H ) :   0.9467 
B(  2-C , 10-H ) :   0.9468 B(  3-C ,  4-C ) :   0.9093 B(  3-C , 11-H ) :   0.9470 
B(  3-C , 12-H ) :   0.9468 B(  4-C , 13-H ) :   0.9443 B(  4-C , 14-H ) :   0.9573 
B( 15-C , 16-C ) :   0.8938 B( 15-C , 19-C ) :   0.8967 B( 15-C , 20-H ) :   0.9590 
B( 15-C , 21-H ) :   0.9513 B( 16-C , 17-C ) :   0.8975 B( 16-C , 22-H ) :   0.9586 
B( 16-C , 23-H ) :   0.9486 B( 17-C , 18-C ) :   0.9101 B( 17-C , 24-H ) :   0.9340 
B( 17-C , 25-H ) :   0.9630 B( 18-C , 19-C ) :   0.9184 B( 18-C , 26-H ) :   0.9400 
B( 18-C , 27-H ) :   0.9600 B( 19-C , 28-H ) :   0.9538 B( 19-C , 29-H ) :   0.9567 
B( 30-C , 31-C ) :   0.9053 B( 30-C , 34-C ) :   0.9183 B( 30-C , 35-H ) :   0.9549 
B( 30-C , 36-H ) :   0.9602 B( 31-C , 32-C ) :   0.8933 B( 31-C , 37-H ) :   0.9571 
B( 31-C , 38-H ) :   0.9492 B( 32-C , 33-C ) :   0.8946 B( 32-C , 39-H ) :   0.9628 
B( 32-C , 40-H ) :   0.9548 B( 33-C , 34-C ) :   0.9182 B( 33-C , 41-H ) :   0.9586 
B( 33-C , 42-H ) :   0.9595 B( 34-C , 43-H ) :   0.9607 B( 34-C , 44-H ) :   0.9497 
B( 45-C , 46-C ) :   0.9195 B( 45-C , 49-C ) :   0.8988 B( 45-C , 50-H ) :   0.9528 
B( 45-C , 51-H ) :   0.9579 B( 46-C , 47-C ) :   0.9261 B( 46-C , 52-H ) :   0.9455 
B( 46-C , 53-H ) :   0.9367 B( 47-C , 48-C ) :   0.8926 B( 47-C , 54-H ) :   0.9614 
B( 47-C , 55-H ) :   0.9442 B( 48-C , 49-C ) :   0.9096 B( 48-C , 56-H ) :   0.9509 
B( 48-C , 57-H ) :   0.9559 B( 49-C , 58-H ) :   0.9597 B( 49-C , 59-H ) :   0.9522 
B( 60-C , 61-C ) :   0.9220 B( 60-C , 64-C ) :   0.9054 B( 60-C , 65-H ) :   0.9460 
B( 60-C , 66-H ) :   0.9461 B( 61-C , 62-C ) :   0.9042 B( 61-C , 67-H ) :   0.9507 
B( 61-C , 68-H ) :   0.9455 B( 62-C , 63-C ) :   0.9142 B( 62-C , 69-H ) :   0.9476 
B( 62-C , 70-H ) :   0.9513 B( 63-C , 64-C ) :   0.9114 B( 63-C , 71-H ) :   0.9483 
B( 63-C , 72-H ) :   0.9482 B( 64-C , 73-H ) :   0.9491 B( 64-C , 74-H ) :   0.9550 
B( 75-C , 76-C ) :   0.8764 B( 75-C , 79-C ) :   0.9129 B( 75-C , 80-H ) :   0.9457 
B( 75-C , 81-H ) :   0.9493 B( 76-C , 77-C ) :   0.8912 B( 76-C , 82-H ) :   0.9551 
B( 76-C , 83-H ) :   0.9639 B( 77-C , 78-C ) :   0.9371 B( 77-C , 84-H ) :   0.9541 
B( 77-C , 85-H ) :   0.9515 B( 78-C , 79-C ) :   0.9045 B( 78-C , 86-H ) :   0.9509 
B( 78-C , 87-H ) :   0.9588 B( 79-C , 88-H ) :   0.9479 B( 79-C , 89-H ) :   0.9547 



                *******************************************
                * 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 :   -0.244510
   1 C :   -0.182446
   2 C :   -0.271165
   3 C :   -0.221093
   4 C :   -0.183145
   5 H :    0.118469
   6 H :    0.107028
   7 H :    0.123001
   8 H :    0.080031
   9 H :    0.118903
  10 H :    0.117462
  11 H :    0.105767
  12 H :    0.115187
  13 H :    0.115775
  14 H :    0.099000
  15 C :   -0.249050
  16 C :   -0.125790
  17 C :   -0.234436
  18 C :   -0.216194
  19 C :   -0.224882
  20 H :    0.096937
  21 H :    0.105378
  22 H :    0.046986
  23 H :    0.116075
  24 H :    0.135424
  25 H :    0.100273
  26 H :    0.121348
  27 H :    0.110791
  28 H :    0.100961
  29 H :    0.111960
  30 C :   -0.219136
  31 C :   -0.251763
  32 C :   -0.212613
  33 C :   -0.218227
  34 C :   -0.204962
  35 H :    0.102694
  36 H :    0.116547
  37 H :    0.111655
  38 H :    0.102178
  39 H :    0.113581
  40 H :    0.115399
  41 H :    0.112946
  42 H :    0.106867
  43 H :    0.106958
  44 H :    0.117721
  45 C :   -0.198623
  46 C :   -0.204448
  47 C :   -0.195566
  48 C :   -0.248284
  49 C :   -0.205649
  50 H :    0.112226
  51 H :    0.090511
  52 H :    0.111002
  53 H :    0.114812
  54 H :    0.087337
  55 H :    0.110899
  56 H :    0.120865
  57 H :    0.102941
  58 H :    0.094739
  59 H :    0.112623
  60 C :   -0.191630
  61 C :   -0.209777
  62 C :   -0.229165
  63 C :   -0.207497
  64 C :   -0.213977
  65 H :    0.110994
  66 H :    0.092595
  67 H :    0.105120
  68 H :    0.104189
  69 H :    0.104066
  70 H :    0.109286
  71 H :    0.105897
  72 H :    0.107095
  73 H :    0.109169
  74 H :    0.103603
  75 C :   -0.242311
  76 C :   -0.178105
  77 C :   -0.201105
  78 C :   -0.202994
  79 C :   -0.269501
  80 H :    0.108456
  81 H :    0.105452
  82 H :    0.092610
  83 H :    0.116432
  84 H :    0.098894
  85 H :    0.112761
  86 H :    0.109156
  87 H :    0.112449
  88 H :    0.118225
  89 H :    0.120337
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.269805
   1 C :   -0.271911
   2 C :   -0.262427
   3 C :   -0.268569
   4 C :   -0.266875
   5 H :    0.128909
   6 H :    0.135278
   7 H :    0.137538
   8 H :    0.135340
   9 H :    0.133758
  10 H :    0.131340
  11 H :    0.137050
  12 H :    0.133729
  13 H :    0.135859
  14 H :    0.123444
  15 C :   -0.268532
  16 C :   -0.257430
  17 C :   -0.265653
  18 C :   -0.267297
  19 C :   -0.253772
  20 H :    0.126307
  21 H :    0.125813
  22 H :    0.134334
  23 H :    0.127446
  24 H :    0.129992
  25 H :    0.142516
  26 H :    0.135097
  27 H :    0.138674
  28 H :    0.123419
  29 H :    0.131101
  30 C :   -0.259597
  31 C :   -0.275283
  32 C :   -0.275315
  33 C :   -0.270267
  34 C :   -0.248803
  35 H :    0.138912
  36 H :    0.119676
  37 H :    0.132584
  38 H :    0.137924
  39 H :    0.128177
  40 H :    0.135043
  41 H :    0.141495
  42 H :    0.133884
  43 H :    0.129113
  44 H :    0.129875
  45 C :   -0.262345
  46 C :   -0.239412
  47 C :   -0.259887
  48 C :   -0.278812
  49 C :   -0.287111
  50 H :    0.118177
  51 H :    0.143395
  52 H :    0.131482
  53 H :    0.140515
  54 H :    0.126587
  55 H :    0.136519
  56 H :    0.118739
  57 H :    0.143825
  58 H :    0.139855
  59 H :    0.129414
  60 C :   -0.254965
  61 C :   -0.280657
  62 C :   -0.282763
  63 C :   -0.256916
  64 C :   -0.275938
  65 H :    0.126384
  66 H :    0.136792
  67 H :    0.132472
  68 H :    0.145080
  69 H :    0.138832
  70 H :    0.138752
  71 H :    0.131646
  72 H :    0.134694
  73 H :    0.137052
  74 H :    0.129362
  75 C :   -0.279767
  76 C :   -0.266260
  77 C :   -0.269760
  78 C :   -0.261775
  79 C :   -0.258326
  80 H :    0.145273
  81 H :    0.140421
  82 H :    0.134530
  83 H :    0.126801
  84 H :    0.128504
  85 H :    0.132373
  86 H :    0.137074
  87 H :    0.134334
  88 H :    0.133427
  89 H :    0.130288

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.776152  s :     2.776152
      pz      :     1.008083  p :     3.024944
      px      :     0.997652
      py      :     1.019209
      dz2     :     0.096699  d :     0.421525
      dxz     :     0.108978
      dyz     :     0.069500
      dx2y2   :     0.107499
      dxy     :     0.038850
      f0      :     0.008714  f :     0.047184
      f+1     :     0.007546
      f-1     :     0.007204
      f+2     :     0.005895
      f-2     :     0.008313
      f+3     :     0.003870
      f-3     :     0.005643
  1 C s       :     2.781401  s :     2.781401
      pz      :     1.017785  p :     3.028726
      px      :     0.992529
      py      :     1.018413
      dz2     :     0.090563  d :     0.415548
      dxz     :     0.075424
      dyz     :     0.093962
      dx2y2   :     0.061730
      dxy     :     0.093870
      f0      :     0.007867  f :     0.046236
      f+1     :     0.008368
      f-1     :     0.005914
      f+2     :     0.007526
      f-2     :     0.004894
      f+3     :     0.006243
      f-3     :     0.005425
  2 C s       :     2.792132  s :     2.792132
      pz      :     1.009188  p :     3.029005
      px      :     0.999170
      py      :     1.020646
      dz2     :     0.082853  d :     0.398610
      dxz     :     0.108213
      dyz     :     0.043519
      dx2y2   :     0.100697
      dxy     :     0.063327
      f0      :     0.005828  f :     0.042681
      f+1     :     0.006842
      f-1     :     0.006103
      f+2     :     0.005046
      f-2     :     0.007154
      f+3     :     0.005682
      f-3     :     0.006025
  3 C s       :     2.785630  s :     2.785630
      pz      :     1.000081  p :     3.017557
      px      :     1.000546
      py      :     1.016930
      dz2     :     0.091311  d :     0.419467
      dxz     :     0.101190
      dyz     :     0.078690
      dx2y2   :     0.038743
      dxy     :     0.109533
      f0      :     0.008743  f :     0.045916
      f+1     :     0.008775
      f-1     :     0.004068
      f+2     :     0.008420
      f-2     :     0.006377
      f+3     :     0.005542
      f-3     :     0.003990
  4 C s       :     2.773820  s :     2.773820
      pz      :     1.006404  p :     3.026564
      px      :     0.999435
      py      :     1.020725
      dz2     :     0.056052  d :     0.419956
      dxz     :     0.098139
      dyz     :     0.109789
      dx2y2   :     0.078311
      dxy     :     0.077665
      f0      :     0.006330  f :     0.046535
      f+1     :     0.009995
      f-1     :     0.003604
      f+2     :     0.007269
      f-2     :     0.006665
      f+3     :     0.007941
      f-3     :     0.004732
  5 H s       :     0.805690  s :     0.805690
      pz      :     0.019057  p :     0.065401
      px      :     0.030814
      py      :     0.015529
  6 H s       :     0.801663  s :     0.801663
      pz      :     0.013719  p :     0.063058
      px      :     0.014128
      py      :     0.035212
  7 H s       :     0.800550  s :     0.800550
      pz      :     0.024707  p :     0.061912
      px      :     0.013332
      py      :     0.023873
  8 H s       :     0.801708  s :     0.801708
      pz      :     0.013813  p :     0.062952
      px      :     0.025514
      py      :     0.023625
  9 H s       :     0.802422  s :     0.802422
      pz      :     0.026620  p :     0.063820
      px      :     0.022313
      py      :     0.014887
 10 H s       :     0.806480  s :     0.806480
      pz      :     0.013737  p :     0.062180
      px      :     0.012877
      py      :     0.035566
 11 H s       :     0.803006  s :     0.803006
      pz      :     0.013556  p :     0.059943
      px      :     0.021761
      py      :     0.024626
 12 H s       :     0.802774  s :     0.802774
      pz      :     0.019116  p :     0.063497
      px      :     0.019073
      py      :     0.025309
 13 H s       :     0.804762  s :     0.804762
      pz      :     0.020151  p :     0.059379
      px      :     0.014375
      py      :     0.024853
 14 H s       :     0.800370  s :     0.800370
      pz      :     0.024658  p :     0.076186
      px      :     0.020072
      py      :     0.031455
 15 C s       :     2.764583  s :     2.764583
      pz      :     1.030161  p :     3.036996
      px      :     1.014111
      py      :     0.992724
      dz2     :     0.050752  d :     0.420344
      dxz     :     0.087012
      dyz     :     0.098620
      dx2y2   :     0.092073
      dxy     :     0.091888
      f0      :     0.004778  f :     0.046610
      f+1     :     0.007808
      f-1     :     0.005194
      f+2     :     0.006355
      f-2     :     0.005960
      f+3     :     0.008029
      f-3     :     0.008486
 16 C s       :     2.768927  s :     2.768927
      pz      :     1.024411  p :     3.032927
      px      :     1.013027
      py      :     0.995489
      dz2     :     0.085269  d :     0.408872
      dxz     :     0.055683
      dyz     :     0.066311
      dx2y2   :     0.097362
      dxy     :     0.104248
      f0      :     0.007261  f :     0.046704
      f+1     :     0.003890
      f-1     :     0.003930
      f+2     :     0.007628
      f-2     :     0.006730
      f+3     :     0.009363
      f-3     :     0.007902
 17 C s       :     2.791274  s :     2.791274
      pz      :     1.015310  p :     3.018236
      px      :     1.013053
      py      :     0.989873
      dz2     :     0.073592  d :     0.410185
      dxz     :     0.070337
      dyz     :     0.097686
      dx2y2   :     0.092746
      dxy     :     0.075824
      f0      :     0.005120  f :     0.045957
      f+1     :     0.006285
      f-1     :     0.006586
      f+2     :     0.008616
      f-2     :     0.004689
      f+3     :     0.007832
      f-3     :     0.006829
 18 C s       :     2.787117  s :     2.787117
      pz      :     1.019346  p :     3.019627
      px      :     1.005327
      py      :     0.994954
      dz2     :     0.082467  d :     0.414578
      dxz     :     0.087573
      dyz     :     0.061522
      dx2y2   :     0.078884
      dxy     :     0.104132
      f0      :     0.004356  f :     0.045976
      f+1     :     0.008349
      f-1     :     0.004872
      f+2     :     0.006425
      f-2     :     0.007106
      f+3     :     0.007989
      f-3     :     0.006878
 19 C s       :     2.783358  s :     2.783358
      pz      :     1.023624  p :     3.026548
      px      :     1.008004
      py      :     0.994919
      dz2     :     0.099346  d :     0.399968
      dxz     :     0.043988
      dyz     :     0.068795
      dx2y2   :     0.105488
      dxy     :     0.082351
      f0      :     0.006469  f :     0.043899
      f+1     :     0.003092
      f-1     :     0.005275
      f+2     :     0.005926
      f-2     :     0.007834
      f+3     :     0.007485
      f-3     :     0.007818
 20 H s       :     0.802777  s :     0.802777
      pz      :     0.024780  p :     0.070916
      px      :     0.016618
      py      :     0.029517
 21 H s       :     0.803486  s :     0.803486
      pz      :     0.026311  p :     0.070701
      px      :     0.023566
      py      :     0.020824
 22 H s       :     0.794372  s :     0.794372
      pz      :     0.039057  p :     0.071295
      px      :     0.015500
      py      :     0.016738
 23 H s       :     0.803512  s :     0.803512
      pz      :     0.020032  p :     0.069042
      px      :     0.029354
      py      :     0.019656
 24 H s       :     0.808582  s :     0.808582
      pz      :     0.029726  p :     0.061426
      px      :     0.012787
      py      :     0.018913
 25 H s       :     0.796157  s :     0.796157
      pz      :     0.019959  p :     0.061326
      px      :     0.026963
      py      :     0.014404
 26 H s       :     0.803043  s :     0.803043
      pz      :     0.014588  p :     0.061859
      px      :     0.019358
      py      :     0.027913
 27 H s       :     0.797252  s :     0.797252
      pz      :     0.029483  p :     0.064074
      px      :     0.020114
      py      :     0.014478
 28 H s       :     0.809851  s :     0.809851
      pz      :     0.017113  p :     0.066730
      px      :     0.035122
      py      :     0.014495
 29 H s       :     0.802504  s :     0.802504
      pz      :     0.036673  p :     0.066395
      px      :     0.014830
      py      :     0.014892
 30 C s       :     2.760961  s :     2.760961
      pz      :     0.998637  p :     3.020940
      px      :     1.023645
      py      :     0.998658
      dz2     :     0.113661  d :     0.428311
      dxz     :     0.071424
      dyz     :     0.098549
      dx2y2   :     0.040269
      dxy     :     0.104408
      f0      :     0.008719  f :     0.049386
      f+1     :     0.007905
      f-1     :     0.008474
      f+2     :     0.009424
      f-2     :     0.006520
      f+3     :     0.003497
      f-3     :     0.004847
 31 C s       :     2.757943  s :     2.757943
      pz      :     1.008882  p :     3.028412
      px      :     1.017013
      py      :     1.002516
      dz2     :     0.073197  d :     0.438246
      dxz     :     0.087699
      dyz     :     0.115761
      dx2y2   :     0.085926
      dxy     :     0.075664
      f0      :     0.009367  f :     0.050682
      f+1     :     0.003894
      f-1     :     0.008903
      f+2     :     0.006310
      f-2     :     0.009717
      f+3     :     0.007491
      f-3     :     0.004999
 32 C s       :     2.754140  s :     2.754140
      pz      :     1.012540  p :     3.031230
      px      :     1.029147
      py      :     0.989543
      dz2     :     0.099518  d :     0.438800
      dxz     :     0.087200
      dyz     :     0.097245
      dx2y2   :     0.055640
      dxy     :     0.099196
      f0      :     0.008573  f :     0.051145
      f+1     :     0.006050
      f-1     :     0.012024
      f+2     :     0.008307
      f-2     :     0.004624
      f+3     :     0.005000
      f-3     :     0.006566
 33 C s       :     2.767932  s :     2.767932
      pz      :     1.006207  p :     3.010663
      px      :     1.011706
      py      :     0.992750
      dz2     :     0.101358  d :     0.441724
      dxz     :     0.067497
      dyz     :     0.116980
      dx2y2   :     0.098555
      dxy     :     0.057334
      f0      :     0.008780  f :     0.049948
      f+1     :     0.008177
      f-1     :     0.009386
      f+2     :     0.005035
      f-2     :     0.008278
      f+3     :     0.006207
      f-3     :     0.004085
 34 C s       :     2.766348  s :     2.766348
      pz      :     0.992954  p :     3.024080
      px      :     1.031288
      py      :     0.999838
      dz2     :     0.063045  d :     0.411510
      dxz     :     0.111064
      dyz     :     0.095295
      dx2y2   :     0.075456
      dxy     :     0.066650
      f0      :     0.007846  f :     0.046865
      f+1     :     0.003649
      f-1     :     0.010318
      f+2     :     0.007282
      f-2     :     0.006278
      f+3     :     0.005292
      f-3     :     0.006201
 35 H s       :     0.798838  s :     0.798838
      pz      :     0.014913  p :     0.062250
      px      :     0.029929
      py      :     0.017408
 36 H s       :     0.805074  s :     0.805074
      pz      :     0.017235  p :     0.075250
      px      :     0.028347
      py      :     0.029669
 37 H s       :     0.795139  s :     0.795139
      pz      :     0.026320  p :     0.072276
      px      :     0.024614
      py      :     0.021343
 38 H s       :     0.799942  s :     0.799942
      pz      :     0.016760  p :     0.062133
      px      :     0.032238
      py      :     0.013135
 39 H s       :     0.798474  s :     0.798474
      pz      :     0.026889  p :     0.073348
      px      :     0.027531
      py      :     0.018928
 40 H s       :     0.799370  s :     0.799370
      pz      :     0.014858  p :     0.065587
      px      :     0.026371
      py      :     0.024357
 41 H s       :     0.799304  s :     0.799304
      pz      :     0.012893  p :     0.059202
      px      :     0.033247
      py      :     0.013061
 42 H s       :     0.799949  s :     0.799949
      pz      :     0.019154  p :     0.066167
      px      :     0.017895
      py      :     0.029118
 43 H s       :     0.800060  s :     0.800060
      pz      :     0.021900  p :     0.070826
      px      :     0.030483
      py      :     0.018443
 44 H s       :     0.802594  s :     0.802594
      pz      :     0.024543  p :     0.067531
      px      :     0.028349
      py      :     0.014639
 45 C s       :     2.763708  s :     2.763708
      pz      :     1.020182  p :     3.032682
      px      :     1.008664
      py      :     1.003835
      dz2     :     0.064772  d :     0.418245
      dxz     :     0.078159
      dyz     :     0.077729
      dx2y2   :     0.100749
      dxy     :     0.096836
      f0      :     0.004899  f :     0.047711
      f+1     :     0.005214
      f-1     :     0.004111
      f+2     :     0.009365
      f-2     :     0.006327
      f+3     :     0.007283
      f-3     :     0.010512
 46 C s       :     2.805776  s :     2.805776
      pz      :     1.004056  p :     3.014660
      px      :     1.009337
      py      :     1.001267
      dz2     :     0.052798  d :     0.376752
      dxz     :     0.083211
      dyz     :     0.092885
      dx2y2   :     0.075266
      dxy     :     0.072592
      f0      :     0.004547  f :     0.042225
      f+1     :     0.005442
      f-1     :     0.007267
      f+2     :     0.005665
      f-2     :     0.005475
      f+3     :     0.006247
      f-3     :     0.007581
 47 C s       :     2.782920  s :     2.782920
      pz      :     1.016228  p :     3.022685
      px      :     1.000740
      py      :     1.005717
      dz2     :     0.088334  d :     0.409137
      dxz     :     0.089732
      dyz     :     0.040212
      dx2y2   :     0.110557
      dxy     :     0.080302
      f0      :     0.005586  f :     0.045145
      f+1     :     0.006835
      f-1     :     0.003839
      f+2     :     0.005455
      f-2     :     0.008015
      f+3     :     0.008412
      f-3     :     0.007002
 48 C s       :     2.759407  s :     2.759407
      pz      :     1.014357  p :     3.018447
      px      :     0.991574
      py      :     1.012516
      dz2     :     0.107632  d :     0.448319
      dxz     :     0.083110
      dyz     :     0.079782
      dx2y2   :     0.069972
      dxy     :     0.107823
      f0      :     0.008084  f :     0.052640
      f+1     :     0.007606
      f-1     :     0.006949
      f+2     :     0.005584
      f-2     :     0.008952
      f+3     :     0.007833
      f-3     :     0.007631
 49 C s       :     2.747522  s :     2.747522
      pz      :     1.017078  p :     3.020150
      px      :     0.994440
      py      :     1.008633
      dz2     :     0.083746  d :     0.465729
      dxz     :     0.116579
      dyz     :     0.072445
      dx2y2   :     0.078872
      dxy     :     0.114087
      f0      :     0.008226  f :     0.053710
      f+1     :     0.007348
      f-1     :     0.006220
      f+2     :     0.007281
      f-2     :     0.008862
      f+3     :     0.008435
      f-3     :     0.007338
 50 H s       :     0.807093  s :     0.807093
      pz      :     0.037136  p :     0.074730
      px      :     0.018884
      py      :     0.018709
 51 H s       :     0.790006  s :     0.790006
      pz      :     0.023291  p :     0.066599
      px      :     0.016119
      py      :     0.027189
 52 H s       :     0.801692  s :     0.801692
      pz      :     0.022872  p :     0.066826
      px      :     0.027110
      py      :     0.016844
 53 H s       :     0.803028  s :     0.803028
      pz      :     0.024534  p :     0.056457
      px      :     0.011765
      py      :     0.020158
 54 H s       :     0.801848  s :     0.801848
      pz      :     0.037100  p :     0.071565
      px      :     0.018282
      py      :     0.016183
 55 H s       :     0.803649  s :     0.803649
      pz      :     0.013897  p :     0.059832
      px      :     0.013001
      py      :     0.032935
 56 H s       :     0.810037  s :     0.810037
      pz      :     0.032718  p :     0.071224
      px      :     0.018865
      py      :     0.019640
 57 H s       :     0.796384  s :     0.796384
      pz      :     0.015015  p :     0.059791
      px      :     0.023324
      py      :     0.021451
 58 H s       :     0.793157  s :     0.793157
      pz      :     0.019324  p :     0.066988
      px      :     0.018284
      py      :     0.029380
 59 H s       :     0.798284  s :     0.798284
      pz      :     0.026847  p :     0.072302
      px      :     0.023982
      py      :     0.021472
 60 C s       :     2.773415  s :     2.773415
      pz      :     1.007003  p :     3.020289
      px      :     1.014754
      py      :     0.998532
      dz2     :     0.101771  d :     0.413592
      dxz     :     0.047687
      dyz     :     0.080752
      dx2y2   :     0.076658
      dxy     :     0.106723
      f0      :     0.004986  f :     0.047668
      f+1     :     0.005655
      f-1     :     0.008150
      f+2     :     0.006353
      f-2     :     0.008518
      f+3     :     0.007037
      f-3     :     0.006968
 61 C s       :     2.766519  s :     2.766519
      pz      :     1.013878  p :     3.019831
      px      :     1.013367
      py      :     0.992586
      dz2     :     0.105181  d :     0.442374
      dxz     :     0.083149
      dyz     :     0.107827
      dx2y2   :     0.070033
      dxy     :     0.076184
      f0      :     0.011752  f :     0.051933
      f+1     :     0.005755
      f-1     :     0.007346
      f+2     :     0.007879
      f-2     :     0.009617
      f+3     :     0.006100
      f-3     :     0.003484
 62 C s       :     2.772860  s :     2.772860
      pz      :     1.014112  p :     3.013261
      px      :     1.004499
      py      :     0.994651
      dz2     :     0.088252  d :     0.444456
      dxz     :     0.106650
      dyz     :     0.083835
      dx2y2   :     0.066279
      dxy     :     0.099439
      f0      :     0.008664  f :     0.052186
      f+1     :     0.007253
      f-1     :     0.007956
      f+2     :     0.009385
      f-2     :     0.006208
      f+3     :     0.004542
      f-3     :     0.008179
 63 C s       :     2.777293  s :     2.777293
      pz      :     1.009726  p :     3.020576
      px      :     1.011174
      py      :     0.999677
      dz2     :     0.089393  d :     0.411680
      dxz     :     0.074757
      dyz     :     0.103587
      dx2y2   :     0.086421
      dxy     :     0.057522
      f0      :     0.008311  f :     0.047367
      f+1     :     0.009208
      f-1     :     0.007879
      f+2     :     0.004316
      f-2     :     0.006513
      f+3     :     0.006111
      f-3     :     0.005028
 64 C s       :     2.768274  s :     2.768274
      pz      :     1.007101  p :     3.019489
      px      :     1.011565
      py      :     1.000823
      dz2     :     0.096859  d :     0.437872
      dxz     :     0.107733
      dyz     :     0.077228
      dx2y2   :     0.098936
      dxy     :     0.057117
      f0      :     0.008322  f :     0.050303
      f+1     :     0.007930
      f-1     :     0.010268
      f+2     :     0.004998
      f-2     :     0.006591
      f+3     :     0.006933
      f-3     :     0.005260
 65 H s       :     0.801130  s :     0.801130
      pz      :     0.035745  p :     0.072486
      px      :     0.017346
      py      :     0.019395
 66 H s       :     0.800735  s :     0.800735
      pz      :     0.013510  p :     0.062473
      px      :     0.027390
      py      :     0.021572
 67 H s       :     0.799770  s :     0.799770
      pz      :     0.017931  p :     0.067758
      px      :     0.033803
      py      :     0.016024
 68 H s       :     0.795216  s :     0.795216
      pz      :     0.015520  p :     0.059704
      px      :     0.018398
      py      :     0.025785
 69 H s       :     0.800147  s :     0.800147
      pz      :     0.024843  p :     0.061022
      px      :     0.022647
      py      :     0.013531
 70 H s       :     0.801553  s :     0.801553
      pz      :     0.013773  p :     0.059695
      px      :     0.023635
      py      :     0.022288
 71 H s       :     0.800239  s :     0.800239
      pz      :     0.020118  p :     0.068115
      px      :     0.019194
      py      :     0.028803
 72 H s       :     0.800543  s :     0.800543
      pz      :     0.015050  p :     0.064763
      px      :     0.035167
      py      :     0.014546
 73 H s       :     0.800238  s :     0.800238
      pz      :     0.014515  p :     0.062710
      px      :     0.014663
      py      :     0.033532
 74 H s       :     0.802144  s :     0.802144
      pz      :     0.020492  p :     0.068494
      px      :     0.030598
      py      :     0.017404
 75 C s       :     2.776981  s :     2.776981
      pz      :     1.006712  p :     3.028081
      px      :     1.020967
      py      :     1.000401
      dz2     :     0.087975  d :     0.426158
      dxz     :     0.105048
      dyz     :     0.071778
      dx2y2   :     0.091478
      dxy     :     0.069879
      f0      :     0.008865  f :     0.048547
      f+1     :     0.006060
      f-1     :     0.008775
      f+2     :     0.005999
      f-2     :     0.006746
      f+3     :     0.006631
      f-3     :     0.005472
 76 C s       :     2.764678  s :     2.764678
      pz      :     0.995991  p :     3.026236
      px      :     1.022347
      py      :     1.007898
      dz2     :     0.082878  d :     0.427672
      dxz     :     0.083461
      dyz     :     0.110375
      dx2y2   :     0.084016
      dxy     :     0.066943
      f0      :     0.009126  f :     0.047673
      f+1     :     0.006683
      f-1     :     0.006075
      f+2     :     0.005775
      f-2     :     0.007814
      f+3     :     0.005084
      f-3     :     0.007116
 77 C s       :     2.763151  s :     2.763151
      pz      :     0.997442  p :     3.027077
      px      :     1.016849
      py      :     1.012786
      dz2     :     0.102344  d :     0.429746
      dxz     :     0.097360
      dyz     :     0.075762
      dx2y2   :     0.112738
      dxy     :     0.041542
      f0      :     0.008436  f :     0.049786
      f+1     :     0.007519
      f-1     :     0.009332
      f+2     :     0.006853
      f-2     :     0.007506
      f+3     :     0.005456
      f-3     :     0.004684
 78 C s       :     2.786175  s :     2.786175
      pz      :     0.998720  p :     3.014766
      px      :     1.015591
      py      :     1.000455
      dz2     :     0.086006  d :     0.414987
      dxz     :     0.086221
      dyz     :     0.076577
      dx2y2   :     0.068975
      dxy     :     0.097208
      f0      :     0.004752  f :     0.045847
      f+1     :     0.008710
      f-1     :     0.006552
      f+2     :     0.006877
      f-2     :     0.005727
      f+3     :     0.006192
      f-3     :     0.007036
 79 C s       :     2.791413  s :     2.791413
      pz      :     0.997864  p :     3.025069
      px      :     1.015273
      py      :     1.011932
      dz2     :     0.088145  d :     0.398115
      dxz     :     0.070130
      dyz     :     0.113015
      dx2y2   :     0.089231
      dxy     :     0.037594
      f0      :     0.007739  f :     0.043728
      f+1     :     0.007667
      f-1     :     0.006596
      f+2     :     0.005240
      f-2     :     0.008590
      f+3     :     0.004880
      f-3     :     0.003017
 80 H s       :     0.793083  s :     0.793083
      pz      :     0.014080  p :     0.061645
      px      :     0.014686
      py      :     0.032879
 81 H s       :     0.796392  s :     0.796392
      pz      :     0.024014  p :     0.063187
      px      :     0.024740
      py      :     0.014433
 82 H s       :     0.798676  s :     0.798676
      pz      :     0.025608  p :     0.066794
      px      :     0.017647
      py      :     0.023539
 83 H s       :     0.800404  s :     0.800404
      pz      :     0.019510  p :     0.072796
      px      :     0.035008
      py      :     0.018278
 84 H s       :     0.801681  s :     0.801681
      pz      :     0.017096  p :     0.069815
      px      :     0.016490
      py      :     0.036229
 85 H s       :     0.803089  s :     0.803089
      pz      :     0.017289  p :     0.064538
      px      :     0.032606
      py      :     0.014643
 86 H s       :     0.801843  s :     0.801843
      pz      :     0.014830  p :     0.061083
      px      :     0.023172
      py      :     0.023081
 87 H s       :     0.801541  s :     0.801541
      pz      :     0.029658  p :     0.064125
      px      :     0.019279
      py      :     0.015188
 88 H s       :     0.803926  s :     0.803926
      pz      :     0.012838  p :     0.062648
      px      :     0.036092
      py      :     0.013717
 89 H s       :     0.801904  s :     0.801904
      pz      :     0.022523  p :     0.067808
      px      :     0.016024
      py      :     0.029261


                      *****************************
                      * MAYER POPULATION ANALYSIS *
                      *****************************

  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.2445     6.0000    -0.2445     4.0236     3.7041     0.3196
  1 C      6.1824     6.0000    -0.1824     3.9746     3.6558     0.3189
  2 C      6.2712     6.0000    -0.2712     3.9988     3.6727     0.3261
  3 C      6.2211     6.0000    -0.2211     4.0032     3.6837     0.3195
  4 C      6.1831     6.0000    -0.1831     3.9553     3.6426     0.3127
  5 H      0.8815     1.0000     0.1185     0.9717     0.9216     0.0501
  6 H      0.8930     1.0000     0.1070     0.9748     0.9231     0.0518
  7 H      0.8770     1.0000     0.1230     0.9710     0.9197     0.0513
  8 H      0.9200     1.0000     0.0800     1.0002     0.9439     0.0563
  9 H      0.8811     1.0000     0.1189     0.9722     0.9201     0.0521
 10 H      0.8825     1.0000     0.1175     0.9736     0.9198     0.0538
 11 H      0.8942     1.0000     0.1058     0.9742     0.9210     0.0532
 12 H      0.8848     1.0000     0.1152     0.9766     0.9254     0.0512
 13 H      0.8842     1.0000     0.1158     0.9748     0.9233     0.0515
 14 H      0.9010     1.0000     0.0990     0.9909     0.9407     0.0502
 15 C      6.2490     6.0000    -0.2490     3.9825     3.6637     0.3188
 16 C      6.1258     6.0000    -0.1258     3.9485     3.6388     0.3097
 17 C      6.2344     6.0000    -0.2344     4.0063     3.6792     0.3271
 18 C      6.2162     6.0000    -0.2162     3.9943     3.6750     0.3193
 19 C      6.2249     6.0000    -0.2249     4.0083     3.6885     0.3198
 20 H      0.9031     1.0000     0.0969     0.9861     0.9334     0.0527
 21 H      0.8946     1.0000     0.1054     0.9793     0.9276     0.0517
 22 H      0.9530     1.0000     0.0470     1.0410     0.9849     0.0561
 23 H      0.8839     1.0000     0.1161     0.9793     0.9305     0.0488
 24 H      0.8646     1.0000     0.1354     0.9711     0.9195     0.0515
 25 H      0.8997     1.0000     0.1003     0.9744     0.9204     0.0540
 26 H      0.8787     1.0000     0.1213     0.9792     0.9274     0.0519
 27 H      0.8892     1.0000     0.1108     0.9728     0.9212     0.0516
 28 H      0.8990     1.0000     0.1010     0.9852     0.9337     0.0515
 29 H      0.8880     1.0000     0.1120     0.9757     0.9247     0.0510
 30 C      6.2191     6.0000    -0.2191     3.9979     3.6866     0.3113
 31 C      6.2518     6.0000    -0.2518     3.9765     3.6616     0.3149
 32 C      6.2126     6.0000    -0.2126     3.9655     3.6563     0.3092
 33 C      6.2182     6.0000    -0.2182     3.9914     3.6776     0.3138
 34 C      6.2050     6.0000    -0.2050     4.0112     3.7019     0.3094
 35 H      0.8973     1.0000     0.1027     0.9767     0.9240     0.0527
 36 H      0.8835     1.0000     0.1165     0.9770     0.9299     0.0472
 37 H      0.8883     1.0000     0.1117     0.9787     0.9289     0.0498
 38 H      0.8978     1.0000     0.1022     0.9820     0.9286     0.0534
 39 H      0.8864     1.0000     0.1136     0.9787     0.9309     0.0478
 40 H      0.8846     1.0000     0.1154     0.9755     0.9252     0.0504
 41 H      0.8871     1.0000     0.1129     0.9726     0.9196     0.0530
 42 H      0.8931     1.0000     0.1069     0.9793     0.9283     0.0510
 43 H      0.8930     1.0000     0.1070     0.9823     0.9330     0.0493
 44 H      0.8823     1.0000     0.1177     0.9753     0.9261     0.0492
 45 C      6.1986     6.0000    -0.1986     3.9949     3.6832     0.3118
 46 C      6.2044     6.0000    -0.2044     4.0406     3.7130     0.3276
 47 C      6.1956     6.0000    -0.1956     3.9779     3.6572     0.3207
 48 C      6.2483     6.0000    -0.2483     3.9700     3.6543     0.3157
 49 C      6.2056     6.0000    -0.2056     3.9786     3.6703     0.3083
 50 H      0.8878     1.0000     0.1122     0.9872     0.9397     0.0475
 51 H      0.9095     1.0000     0.0905     0.9929     0.9402     0.0527
 52 H      0.8890     1.0000     0.1110     0.9793     0.9285     0.0508
 53 H      0.8852     1.0000     0.1148     0.9767     0.9236     0.0532
 54 H      0.9127     1.0000     0.0873     1.0008     0.9480     0.0528
 55 H      0.8891     1.0000     0.1109     0.9739     0.9210     0.0529
 56 H      0.8791     1.0000     0.1209     0.9727     0.9241     0.0486
 57 H      0.8971     1.0000     0.1029     0.9738     0.9203     0.0535
 58 H      0.9053     1.0000     0.0947     0.9846     0.9312     0.0535
 59 H      0.8874     1.0000     0.1126     0.9775     0.9296     0.0479
 60 C      6.1916     6.0000    -0.1916     3.9965     3.6833     0.3132
 61 C      6.2098     6.0000    -0.2098     3.9848     3.6725     0.3123
 62 C      6.2292     6.0000    -0.2292     3.9806     3.6654     0.3152
 63 C      6.2075     6.0000    -0.2075     3.9860     3.6716     0.3144
 64 C      6.2140     6.0000    -0.2140     3.9791     3.6677     0.3114
 65 H      0.8890     1.0000     0.1110     0.9859     0.9385     0.0475
 66 H      0.9074     1.0000     0.0926     0.9917     0.9381     0.0536
 67 H      0.8949     1.0000     0.1051     0.9847     0.9348     0.0499
 68 H      0.8958     1.0000     0.1042     0.9787     0.9259     0.0527
 69 H      0.8959     1.0000     0.1041     0.9781     0.9256     0.0524
 70 H      0.8907     1.0000     0.1093     0.9763     0.9243     0.0520
 71 H      0.8941     1.0000     0.1059     0.9820     0.9322     0.0499
 72 H      0.8929     1.0000     0.1071     0.9830     0.9324     0.0506
 73 H      0.8908     1.0000     0.1092     0.9812     0.9300     0.0512
 74 H      0.8964     1.0000     0.1036     0.9797     0.9300     0.0497
 75 C      6.2423     6.0000    -0.2423     3.9778     3.6571     0.3207
 76 C      6.1781     6.0000    -0.1781     3.9284     3.6159     0.3124
 77 C      6.2011     6.0000    -0.2011     4.0087     3.6976     0.3111
 78 C      6.2030     6.0000    -0.2030     3.9997     3.6802     0.3195
 79 C      6.2695     6.0000    -0.2695     4.0196     3.6937     0.3259
 80 H      0.8915     1.0000     0.1085     0.9769     0.9229     0.0540
 81 H      0.8945     1.0000     0.1055     0.9771     0.9244     0.0527
 82 H      0.9074     1.0000     0.0926     0.9908     0.9364     0.0544
 83 H      0.8836     1.0000     0.1164     0.9761     0.9276     0.0485
 84 H      0.9011     1.0000     0.0989     0.9843     0.9338     0.0504
 85 H      0.8872     1.0000     0.1128     0.9760     0.9257     0.0503
 86 H      0.8908     1.0000     0.1092     0.9751     0.9219     0.0532
 87 H      0.8876     1.0000     0.1124     0.9773     0.9254     0.0519
 88 H      0.8818     1.0000     0.1182     0.9745     0.9228     0.0517
 89 H      0.8797     1.0000     0.1203     0.9736     0.9230     0.0506

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9336 B(  0-C ,  4-C ) :   0.9093 B(  0-C ,  5-H ) :   0.9375 
B(  0-C ,  6-H ) :   0.9354 B(  1-C ,  2-C ) :   0.9025 B(  1-C ,  7-H ) :   0.9300 
B(  1-C ,  8-H ) :   0.9374 B(  2-C ,  3-C ) :   0.9290 B(  2-C ,  9-H ) :   0.9308 
B(  2-C , 10-H ) :   0.9324 B(  3-C ,  4-C ) :   0.9208 B(  3-C , 11-H ) :   0.9322 
B(  3-C , 12-H ) :   0.9326 B(  4-C , 13-H ) :   0.9278 B(  4-C , 14-H ) :   0.9474 
B( 15-C , 16-C ) :   0.9083 B( 15-C , 19-C ) :   0.9059 B( 15-C , 20-H ) :   0.9416 
B( 15-C , 21-H ) :   0.9382 B( 16-C , 17-C ) :   0.9103 B( 16-C , 22-H ) :   0.9464 
B( 16-C , 23-H ) :   0.9363 B( 17-C , 18-C ) :   0.9185 B( 17-C , 24-H ) :   0.9188 
B( 17-C , 25-H ) :   0.9462 B( 18-C , 19-C ) :   0.9269 B( 18-C , 26-H ) :   0.9257 
B( 18-C , 27-H ) :   0.9456 B( 19-C , 28-H ) :   0.9382 B( 19-C , 29-H ) :   0.9411 
B( 30-C , 31-C ) :   0.9176 B( 30-C , 34-C ) :   0.9251 B( 30-C , 35-H ) :   0.9382 
B( 30-C , 36-H ) :   0.9490 B( 31-C , 32-C ) :   0.9027 B( 31-C , 37-H ) :   0.9448 
B( 31-C , 38-H ) :   0.9323 B( 32-C , 33-C ) :   0.9087 B( 32-C , 39-H ) :   0.9483 
B( 32-C , 40-H ) :   0.9403 B( 33-C , 34-C ) :   0.9286 B( 33-C , 41-H ) :   0.9388 
B( 33-C , 42-H ) :   0.9457 B( 34-C , 43-H ) :   0.9458 B( 34-C , 44-H ) :   0.9372 
B( 45-C , 46-C ) :   0.9274 B( 45-C , 49-C ) :   0.9093 B( 45-C , 50-H ) :   0.9409 
B( 45-C , 51-H ) :   0.9447 B( 46-C , 47-C ) :   0.9348 B( 46-C , 52-H ) :   0.9339 
B( 46-C , 53-H ) :   0.9211 B( 47-C , 48-C ) :   0.9017 B( 47-C , 54-H ) :   0.9497 
B( 47-C , 55-H ) :   0.9269 B( 48-C , 49-C ) :   0.9139 B( 48-C , 56-H ) :   0.9410 
B( 48-C , 57-H ) :   0.9378 B( 49-C , 58-H ) :   0.9446 B( 49-C , 59-H ) :   0.9385 
B( 60-C , 61-C ) :   0.9264 B( 60-C , 64-C ) :   0.9142 B( 60-C , 65-H ) :   0.9358 
B( 60-C , 66-H ) :   0.9339 B( 61-C , 62-C ) :   0.9154 B( 61-C , 67-H ) :   0.9405 
B( 61-C , 68-H ) :   0.9301 B( 62-C , 63-C ) :   0.9171 B( 62-C , 69-H ) :   0.9347 
B( 62-C , 70-H ) :   0.9377 B( 63-C , 64-C ) :   0.9173 B( 63-C , 71-H ) :   0.9364 
B( 63-C , 72-H ) :   0.9366 B( 64-C , 73-H ) :   0.9368 B( 64-C , 74-H ) :   0.9415 
B( 75-C , 76-C ) :   0.8910 B( 75-C , 79-C ) :   0.9235 B( 75-C , 80-H ) :   0.9259 
B( 75-C , 81-H ) :   0.9381 B( 76-C , 77-C ) :   0.8987 B( 76-C , 82-H ) :   0.9386 
B( 76-C , 83-H ) :   0.9503 B( 77-C , 78-C ) :   0.9445 B( 77-C , 84-H ) :   0.9395 
B( 77-C , 85-H ) :   0.9379 B( 78-C , 79-C ) :   0.9130 B( 78-C , 86-H ) :   0.9352 
B( 78-C , 87-H ) :   0.9436 B( 79-C , 88-H ) :   0.9331 B( 79-C , 89-H ) :   0.9412 



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

Total time                : 1842.741 sec
Integral trafo            :   18.025 sec (  1.0%)
FC preparation            :   39.117 sec (  2.1%)
I/O of integrals          :    0.579 sec (  0.0%)
K(i,j) Operators          :  100.650 sec (  5.5%)
T(i,j) pair energies      :    8.249 sec (  0.4%)
V-calculation             :    0.128 sec (  0.0%)
V**(-1/2)                 :    0.853 sec (  0.0%)
Gamma(ia|P)               :   92.784 sec (  5.0%)
Gamma-Trafo               :    6.816 sec (  0.4%)
D(virtual)                :    2.771 sec (  0.2%)
D(internal)               :  258.988 sec ( 14.1%)
W(virtual)                :    5.541 sec (  0.3%)
W(internal)               :  589.707 sec ( 32.0%)
L(virtual)                :   97.302 sec (  5.3%)
L(internal)               :    3.438 sec (  0.2%)
G(D)                      :   24.200 sec (  1.3%)
G(Z)                      :   25.365 sec (  1.4%)
Z-Vector Solution         :   61.252 sec (  3.3%)
3-Index Derivative        :  131.427 sec (  7.1%)
2-Index Derivative        :    1.209 sec (  0.1%)
Separable Gradient (RIJ)  :   25.960 sec (  1.4%)
Separable Gradient (COSX) :  201.313 sec ( 10.9%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.272187538 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.02321732   0.02756409   0.01892747
  1:   0.01809850  -0.01407653  -0.02461045
  2:  -0.01428727  -0.00805164  -0.00781483
  3:  -0.01411947   0.01679173  -0.00617923
  4:   0.00109610   0.02380348  -0.00333603
  5:  -0.00136556  -0.00382117  -0.00081690
  6:   0.00357820  -0.00685338  -0.00465973
  7:  -0.00923230  -0.01358029   0.00559319
  8:  -0.01416174   0.00884913  -0.00384698
  9:   0.01443019   0.00944129   0.00142742
 10:   0.00430096   0.01542165   0.01457565
 11:   0.01080787  -0.01593585  -0.00125141
 12:   0.00336040   0.00381800  -0.00766760
 13:   0.00618541  -0.01672182  -0.01384742
 14:   0.01352414  -0.02596695   0.03179259
 15:  -0.01213734   0.00554092  -0.01799766
 16:  -0.02468306   0.01630030   0.01383473
 17:   0.03653424  -0.00227840  -0.01573888
 18:  -0.01049779   0.01054941   0.00266827
 19:   0.00764222   0.01119525   0.00049263
 20:   0.01291931  -0.00733462  -0.01736684
 21:  -0.01137615   0.00555213   0.02153897
 22:   0.00870606  -0.01069675   0.00989796
 23:   0.01407429  -0.00024932  -0.00266634
 24:  -0.00874554  -0.01541218  -0.01722552
 25:  -0.00650321   0.00392751   0.02077623
 26:   0.00680513  -0.01351041  -0.00560168
 27:  -0.01480050   0.00336372   0.00009474
 28:  -0.00070780   0.00434114   0.00700750
 29:   0.00198886  -0.01123714  -0.00118777
 30:  -0.05214143  -0.01541411  -0.04391566
 31:  -0.03486033   0.00638168   0.01236623
 32:  -0.02021253   0.00654652  -0.00038907
 33:   0.02797099  -0.03019935  -0.01013897
 34:   0.00666372  -0.00316549   0.01489287
 35:   0.00749611  -0.00206632   0.00239932
 36:   0.03220969   0.02754547   0.01106992
 37:   0.01922907  -0.00325631   0.02802948
 38:   0.01016129  -0.00245077  -0.00749666
 39:   0.02789626  -0.01510115   0.01955492
 40:  -0.01078781   0.00979515   0.00486791
 41:  -0.01759845   0.01730249  -0.00896760
 42:  -0.00227131  -0.00040148  -0.01015103
 43:   0.01696376   0.01487829  -0.01181820
 44:  -0.00994803  -0.01031096  -0.00043554
 45:   0.00161974  -0.01854802  -0.04971707
 46:  -0.03444205  -0.00894740   0.00761596
 47:   0.00938952  -0.03109635   0.00979403
 48:  -0.00859108  -0.05744565   0.02149806
 49:  -0.02116058   0.03428144  -0.01377810
 50:   0.00452628   0.01187651   0.03757692
 51:   0.01315528   0.00468591   0.00136991
 52:   0.01059423  -0.00926471   0.01274911
 53:   0.00283949   0.02170346  -0.03200409
 54:   0.00847820  -0.00308393  -0.01168543
 55:   0.00628317   0.02040283  -0.00419435
 56:   0.00285035   0.01828732  -0.02112868
 57:   0.01269742   0.00545540  -0.01063360
 58:  -0.00251909   0.01647719   0.01701160
 59:  -0.00651931  -0.00411359   0.03576861
 60:   0.00611810   0.00330126  -0.04072082
 61:  -0.00316497  -0.02022300   0.04527558
 62:  -0.02203929   0.02124075  -0.04833711
 63:  -0.00090785  -0.01232542   0.00084889
 64:   0.00188922   0.00996631  -0.00380910
 65:   0.01114777  -0.00730645   0.03098992
 66:  -0.00194331  -0.01379358   0.00977488
 67:   0.01302299  -0.01270934   0.01004376
 68:   0.02131279   0.00984702   0.00264744
 69:  -0.01718598  -0.00244318   0.00248823
 70:   0.01678997   0.01134894  -0.00161799
 71:  -0.00350271   0.00445911  -0.01770379
 72:   0.00222213   0.01598443  -0.00373218
 73:  -0.01205366  -0.00559112  -0.00079447
 74:  -0.00987044  -0.00123365   0.01524530
 75:  -0.01388700   0.03108357  -0.00169259
 76:   0.00030958  -0.00509432  -0.00595159
 77:   0.00893267   0.00524143  -0.02892744
 78:  -0.03279036  -0.00828225   0.02705204
 79:  -0.00357722  -0.03691404   0.03294364
 80:   0.00836451  -0.02578133  -0.01141394
 81:   0.00349044   0.01035148   0.00689048
 82:  -0.00238991  -0.00628546   0.00667073
 83:   0.02799903   0.01277352  -0.00860105
 84:  -0.00763589  -0.01838157   0.00466525
 85:  -0.00079353   0.00778292  -0.00286322
 86:   0.00903607   0.01345567  -0.00438277
 87:  -0.01261209   0.00926041  -0.00329401
 88:   0.01354702  -0.00320152   0.00281231
 89:   0.00208711   0.01259486  -0.01114089

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.267092
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1573.8 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.272187537642
-------------------------   --------------------


                            ***************************************
                            *     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  = (37.768625, 45.629927 28.324860)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.64075      -0.37243      -0.72394
Nuclear contribution   :      0.54627       0.44184       0.73907
                        -----------------------------------------
Total Dipole Moment    :     -0.09448       0.06941       0.01513
                        -----------------------------------------
Magnitude (a.u.)       :      0.11820
Magnitude (Debye)      :      0.30045



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004192     0.002339     0.002067 
Rotational constants in MHz :   125.663706    70.129021    61.962094 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.098118     0.065367    -0.008501 
x,y,z [Debye]:    -0.249395     0.166149    -0.021607 

 

                         *** 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  = (37.768625, 45.629927 28.324860)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.63958      -0.37104      -0.72277
Nuclear contribution   :      0.54627       0.44184       0.73907
                        -----------------------------------------
Total Dipole Moment    :     -0.09331       0.07080       0.01630
                        -----------------------------------------
Magnitude (a.u.)       :      0.11826
Magnitude (Debye)      :      0.30059



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004192     0.002339     0.002067 
Rotational constants in MHz :   125.663706    70.129021    61.962094 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.099294     0.063777    -0.007643 
x,y,z [Debye]:    -0.252386     0.162107    -0.019428 

 

                           *** 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  = (37.768625, 45.629927 28.324860)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.60976      -0.36209      -0.70661
Nuclear contribution   :      0.54627       0.44184       0.73907
                        -----------------------------------------
Total Dipole Moment    :     -0.06349       0.07975       0.03246
                        -----------------------------------------
Magnitude (a.u.)       :      0.10698
Magnitude (Debye)      :      0.27192



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004192     0.002339     0.002067 
Rotational constants in MHz :   125.663706    70.129021    61.962094 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.102350     0.030863     0.004112 
x,y,z [Debye]:    -0.260153     0.078447     0.010453 

 

Timings for individual modules:

Sum of individual times         ...     2109.238 sec (=  35.154 min)
GTO integral calculation        ...        5.836 sec (=   0.097 min)   0.3 %
SCF iterations                  ...      257.073 sec (=   4.285 min)  12.2 %
MP2 module                      ...     1846.329 sec (=  30.772 min)  87.5 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 35 minutes 15 seconds 732 msec
