
                                 *****************
                                 * 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  24.18  19.94  18.62  #1
| 14>   C  23.31  19.03  19.44  #2
| 15>   C  22.23  20  20.09  #3
| 16>   C  22.61  21.48  19.85  #4
| 17>   C  23.73  21.44  18.8  #5
| 18>   H  23.99  19.59  17.62  #6
| 19>   H  25.27  19.85  18.79  #7
| 20>   H  23.85  18.5  20.23  #8
| 21>   H  23.04  18.25  18.85  #9
| 22>   H  21.99  19.76  21.1  #10
| 23>   H  21.37  19.86  19.43  #11
| 24>   H  22.93  21.88  20.84  #12
| 25>   H  21.83  22.16  19.39  #13
| 26>   H  24.6  22.05  19.12  #14
| 27>   H  23.33  21.92  17.98  #15
| 28>   C  23.48  15.02  17.58  #16
| 29>   C  22.18  15.89  17.45  #17
| 30>   C  22.38  16.81  16.2  #18
| 31>   C  23.8  16.55  15.6  #19
| 32>   C  24.54  15.57  16.53  #20
| 33>   H  23.17  14.03  17.29  #21
| 34>   H  23.75  15.04  18.66  #22
| 35>   H  22.05  16.45  18.36  #23
| 36>   H  21.25  15.27  17.3  #24
| 37>   H  22.21  17.82  16.51  #25
| 38>   H  21.56  16.69  15.49  #26
| 39>   H  24.42  17.44  15.5  #27
| 40>   H  23.72  16.24  14.53  #28
| 41>   H  25.29  16.21  17.05  #29
| 42>   H  25  14.74  15.91  #30
| 43>   C  18.59  21.38  16.16  #31
| 44>   C  20.07  21.61  16.67  #32
| 45>   C  21.05  20.96  15.73  #33
| 46>   C  20.24  20.67  14.4  #34
| 47>   C  18.73  20.7  14.77  #35
| 48>   H  17.98  22.35  15.98  #36
| 49>   H  17.83  20.82  16.78  #37
| 50>   H  20.22  21.1  17.6  #38
| 51>   H  20.2  22.69  16.81  #39
| 52>   H  21.37  20.03  16.21  #40
| 53>   H  21.88  21.64  15.57  #41
| 54>   H  20.64  19.73  13.99  #42
| 55>   H  20.58  21.34  13.59  #43
| 56>   H  18.32  19.66  14.97  #44
| 57>   H  18.2  21.21  13.98  #45
| 58>   C  25.17  19.53  22.51  #46
| 59>   C  25.56  19.7  23.96  #47
| 60>   C  26.81  20.63  24.07  #48
| 61>   C  27.06  21.21  22.67  #49
| 62>   C  26.24  20.35  21.69  #50
| 63>   H  24.23  19.96  22.29  #51
| 64>   H  25.34  18.46  22.16  #52
| 65>   H  25.81  18.75  24.42  #53
| 66>   H  24.71  20.03  24.54  #54
| 67>   H  27.65  20  24.45  #55
| 68>   H  26.71  21.46  24.68  #56
| 69>   H  28.09  21.09  22.38  #57
| 70>   H  26.82  22.28  22.56  #58
| 71>   H  26.88  19.69  21.15  #59
| 72>   H  25.84  21.06  20.92  #60
| 73>   C  19.64  27.38  19.76  #61
| 74>   C  21.16  27.21  19.32  #62
| 75>   C  21.47  25.71  19.33  #63
| 76>   C  20.19  25.02  19.89  #64
| 77>   C  19.19  26.05  20.36  #65
| 78>   H  19.09  27.62  18.86  #66
| 79>   H  19.5  28.23  20.37  #67
| 80>   H  21.81  27.79  19.98  #68
| 81>   H  21.29  27.64  18.3  #69
| 82>   H  22.31  25.56  20.07  #70
| 83>   H  21.75  25.29  18.38  #71
| 84>   H  20.42  24.34  20.79  #72
| 85>   H  19.77  24.42  19.14  #73
| 86>   H  19.06  26.11  21.41  #74
| 87>   H  18.2  25.85  19.9  #75
| 88>   C  26.56  16.06  20.82  #76
| 89>   C  26.62  16.85  19.5  #77
| 90>   C  27.97  17.67  19.55  #78
| 91>   C  28.5  17.64  20.97  #79
| 92>   C  27.65  16.65  21.77  #80
| 93>   H  26.61  15.01  20.71  #81
| 94>   H  25.64  16.3  21.39  #82
| 95>   H  25.77  17.59  19.39  #83
| 96>   H  26.77  16.27  18.63  #84
| 97>   H  27.82  18.79  19.25  #85
| 98>   H  28.68  17.33  18.77  #86
| 99>   H  28.51  18.65  21.43  #87
|100>   H  29.59  17.34  20.93  #88
|101>   H  27.21  17.07  22.66  #89
|102>   H  28.39  15.99  22.03  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     24.180000   19.940000   18.620000
  C     23.310000   19.030000   19.440000
  C     22.230000   20.000000   20.090000
  C     22.610000   21.480000   19.850000
  C     23.730000   21.440000   18.800000
  H     23.990000   19.590000   17.620000
  H     25.270000   19.850000   18.790000
  H     23.850000   18.500000   20.230000
  H     23.040000   18.250000   18.850000
  H     21.990000   19.760000   21.100000
  H     21.370000   19.860000   19.430000
  H     22.930000   21.880000   20.840000
  H     21.830000   22.160000   19.390000
  H     24.600000   22.050000   19.120000
  H     23.330000   21.920000   17.980000
  C     23.480000   15.020000   17.580000
  C     22.180000   15.890000   17.450000
  C     22.380000   16.810000   16.200000
  C     23.800000   16.550000   15.600000
  C     24.540000   15.570000   16.530000
  H     23.170000   14.030000   17.290000
  H     23.750000   15.040000   18.660000
  H     22.050000   16.450000   18.360000
  H     21.250000   15.270000   17.300000
  H     22.210000   17.820000   16.510000
  H     21.560000   16.690000   15.490000
  H     24.420000   17.440000   15.500000
  H     23.720000   16.240000   14.530000
  H     25.290000   16.210000   17.050000
  H     25.000000   14.740000   15.910000
  C     18.590000   21.380000   16.160000
  C     20.070000   21.610000   16.670000
  C     21.050000   20.960000   15.730000
  C     20.240000   20.670000   14.400000
  C     18.730000   20.700000   14.770000
  H     17.980000   22.350000   15.980000
  H     17.830000   20.820000   16.780000
  H     20.220000   21.100000   17.600000
  H     20.200000   22.690000   16.810000
  H     21.370000   20.030000   16.210000
  H     21.880000   21.640000   15.570000
  H     20.640000   19.730000   13.990000
  H     20.580000   21.340000   13.590000
  H     18.320000   19.660000   14.970000
  H     18.200000   21.210000   13.980000
  C     25.170000   19.530000   22.510000
  C     25.560000   19.700000   23.960000
  C     26.810000   20.630000   24.070000
  C     27.060000   21.210000   22.670000
  C     26.240000   20.350000   21.690000
  H     24.230000   19.960000   22.290000
  H     25.340000   18.460000   22.160000
  H     25.810000   18.750000   24.420000
  H     24.710000   20.030000   24.540000
  H     27.650000   20.000000   24.450000
  H     26.710000   21.460000   24.680000
  H     28.090000   21.090000   22.380000
  H     26.820000   22.280000   22.560000
  H     26.880000   19.690000   21.150000
  H     25.840000   21.060000   20.920000
  C     19.640000   27.380000   19.760000
  C     21.160000   27.210000   19.320000
  C     21.470000   25.710000   19.330000
  C     20.190000   25.020000   19.890000
  C     19.190000   26.050000   20.360000
  H     19.090000   27.620000   18.860000
  H     19.500000   28.230000   20.370000
  H     21.810000   27.790000   19.980000
  H     21.290000   27.640000   18.300000
  H     22.310000   25.560000   20.070000
  H     21.750000   25.290000   18.380000
  H     20.420000   24.340000   20.790000
  H     19.770000   24.420000   19.140000
  H     19.060000   26.110000   21.410000
  H     18.200000   25.850000   19.900000
  C     26.560000   16.060000   20.820000
  C     26.620000   16.850000   19.500000
  C     27.970000   17.670000   19.550000
  C     28.500000   17.640000   20.970000
  C     27.650000   16.650000   21.770000
  H     26.610000   15.010000   20.710000
  H     25.640000   16.300000   21.390000
  H     25.770000   17.590000   19.390000
  H     26.770000   16.270000   18.630000
  H     27.820000   18.790000   19.250000
  H     28.680000   17.330000   18.770000
  H     28.510000   18.650000   21.430000
  H     29.590000   17.340000   20.930000
  H     27.210000   17.070000   22.660000
  H     28.390000   15.990000   22.030000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   45.693578   37.681139   35.186701
   1 C     6.0000    0    12.011   44.049516   35.961488   36.736276
   2 C     6.0000    0    12.011   42.008612   37.794523   37.964598
   3 C     6.0000    0    12.011   42.726708   40.591317   37.511064
   4 C     6.0000    0    12.011   44.843201   40.515728   35.526851
   5 H     1.0000    0     1.008   45.334530   37.019735   33.296974
   6 H     1.0000    0     1.008   47.753379   37.511064   35.507954
   7 H     1.0000    0     1.008   45.069968   34.959933   38.229160
   8 H     1.0000    0     1.008   43.539290   34.487502   35.621338
   9 H     1.0000    0     1.008   41.555078   37.340988   39.873221
  10 H     1.0000    0     1.008   40.383447   37.529961   36.717379
  11 H     1.0000    0     1.008   43.331420   41.347208   39.381893
  12 H     1.0000    0     1.008   41.252722   41.876331   36.641790
  13 H     1.0000    0     1.008   46.487263   41.668461   36.131564
  14 H     1.0000    0     1.008   44.087311   41.422797   33.977276
  15 C     6.0000    0    12.011   44.370770   28.383687   33.221385
  16 C     6.0000    0    12.011   41.914126   30.027748   32.975721
  17 C     6.0000    0    12.011   42.292071   31.766296   30.613563
  18 C     6.0000    0    12.011   44.975482   31.274968   29.479728
  19 C     6.0000    0    12.011   46.373879   29.423036   31.237173
  20 H     1.0000    0     1.008   43.784955   26.512858   32.673365
  21 H     1.0000    0     1.008   44.880996   28.421481   35.262290
  22 H     1.0000    0     1.008   41.668461   31.085995   34.695372
  23 H     1.0000    0     1.008   40.156680   28.856118   32.692262
  24 H     1.0000    0     1.008   41.970817   33.674920   31.199378
  25 H     1.0000    0     1.008   40.742495   31.539529   29.271858
  26 H     1.0000    0     1.008   46.147112   32.956824   29.290755
  27 H     1.0000    0     1.008   44.824304   30.689152   27.457721
  28 H     1.0000    0     1.008   47.791174   30.632461   32.219831
  29 H     1.0000    0     1.008   47.243153   27.854563   30.065543
  30 C     6.0000    0    12.011   35.130009   40.402345   30.537974
  31 C     6.0000    0    12.011   37.926804   40.836982   31.501735
  32 C     6.0000    0    12.011   39.778735   39.608660   29.725392
  33 C     6.0000    0    12.011   38.248057   39.060639   27.212056
  34 C     6.0000    0    12.011   35.394570   39.117331   27.911255
  35 H     1.0000    0     1.008   33.977276   42.235379   30.197824
  36 H     1.0000    0     1.008   33.693817   39.344098   31.709605
  37 H     1.0000    0     1.008   38.210262   39.873221   33.259180
  38 H     1.0000    0     1.008   38.172468   42.877886   31.766296
  39 H     1.0000    0     1.008   40.383447   37.851214   30.632461
  40 H     1.0000    0     1.008   41.347208   40.893674   29.423036
  41 H     1.0000    0     1.008   39.003947   37.284297   26.437269
  42 H     1.0000    0     1.008   38.890564   40.326756   25.681378
  43 H     1.0000    0     1.008   34.619783   37.152016   28.289200
  44 H     1.0000    0     1.008   34.393016   40.081091   26.418371
  45 C     6.0000    0    12.011   47.564407   36.906351   42.537735
  46 C     6.0000    0    12.011   48.301400   37.227605   45.277838
  47 C     6.0000    0    12.011   50.663558   38.985050   45.485708
  48 C     6.0000    0    12.011   51.135989   40.081091   42.840091
  49 C     6.0000    0    12.011   49.586414   38.455927   40.988160
  50 H     1.0000    0     1.008   45.788064   37.718934   42.121996
  51 H     1.0000    0     1.008   47.885660   34.884344   41.876331
  52 H     1.0000    0     1.008   48.773832   35.432365   46.147112
  53 H     1.0000    0     1.008   46.695133   37.851214   46.373879
  54 H     1.0000    0     1.008   52.250928   37.794523   46.203804
  55 H     1.0000    0     1.008   50.474585   40.553523   46.638441
  56 H     1.0000    0     1.008   53.082407   39.854324   42.292071
  57 H     1.0000    0     1.008   50.682455   42.103098   42.632222
  58 H     1.0000    0     1.008   50.795838   37.208708   39.967708
  59 H     1.0000    0     1.008   48.830523   39.797632   39.533071
  60 C     6.0000    0    12.011   37.114221   51.740702   37.340988
  61 C     6.0000    0    12.011   39.986605   51.419448   36.509509
  62 C     6.0000    0    12.011   40.572420   48.584859   36.528406
  63 C     6.0000    0    12.011   38.153571   47.280948   37.586653
  64 C     6.0000    0    12.011   36.263845   49.227366   38.474824
  65 H     1.0000    0     1.008   36.074872   52.194236   35.640235
  66 H     1.0000    0     1.008   36.849660   53.346969   38.493721
  67 H     1.0000    0     1.008   41.214927   52.515489   37.756728
  68 H     1.0000    0     1.008   40.232269   52.232030   34.581988
  69 H     1.0000    0     1.008   42.159790   48.301400   37.926804
  70 H     1.0000    0     1.008   41.101543   47.791174   34.733166
  71 H     1.0000    0     1.008   38.588208   45.995934   39.287406
  72 H     1.0000    0     1.008   37.359886   46.147112   36.169358
  73 H     1.0000    0     1.008   36.018180   49.340749   40.459037
  74 H     1.0000    0     1.008   34.393016   48.849421   37.605550
  75 C     6.0000    0    12.011   50.191126   30.349002   39.344098
  76 C     6.0000    0    12.011   50.304510   31.841885   36.849660
  77 C     6.0000    0    12.011   52.855640   33.391461   36.944146
  78 C     6.0000    0    12.011   53.857195   33.334769   39.627557
  79 C     6.0000    0    12.011   52.250928   31.463940   41.139338
  80 H     1.0000    0     1.008   50.285612   28.364789   39.136228
  81 H     1.0000    0     1.008   48.452578   30.802536   40.421242
  82 H     1.0000    0     1.008   48.698242   33.240283   36.641790
  83 H     1.0000    0     1.008   50.587969   30.745844   35.205598
  84 H     1.0000    0     1.008   52.572181   35.507954   36.377228
  85 H     1.0000    0     1.008   54.197346   32.748954   35.470160
  86 H     1.0000    0     1.008   53.876092   35.243392   40.496831
  87 H     1.0000    0     1.008   55.916996   32.767851   39.551968
  88 H     1.0000    0     1.008   51.419448   32.257625   42.821194
  89 H     1.0000    0     1.008   53.649325   30.216721   41.630667

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.502464641847     0.00000000     0.00000000
 C      2   1   0     1.590534501355   104.29111914     0.00000000
 C      3   2   1     1.546738504079   110.69009286   350.33859576
 C      4   3   2     1.535740863557   105.09001492    12.31161671
 H      1   2   3     1.076382831524   101.99853562   244.58555733
 H      1   2   3     1.106842355532   115.92307203   128.92467720
 H      2   1   3     1.093892133622   113.68801013   240.66794977
 H      2   1   3     1.014593514665   107.59882082   130.54368731
 H      3   2   1     1.065504575307   113.76316517   219.46224285
 H      3   2   1     1.093069073755   102.08532869    99.22665791
 H      4   3   2     1.114674840480   106.02664734   251.22920643
 H      4   3   2     1.132431013351   117.92909625   127.43415337
 H      5   4   3     1.109684639886   111.11793809   229.90720412
 H      5   4   3     1.030921917509   104.40250257   115.92510912
 C      9   2   1     3.498485386564   152.54964825    92.60003431
 C     16   9   2     1.569649642436    54.13867082   165.88916817
 C     17  16   9     1.564896162689   106.62805662    84.89468933
 C     18  17  16     1.563329779669   108.95824859   357.97180390
 C     19  18  17     1.540422020097   108.08580489   355.08310141
 H     16   9   2     1.077172223927   155.51602971   133.74349372
 H     16   9   2     1.113418160441    70.23248394    37.90888556
 H     17  16   9     1.076382831524   108.56437443   323.29224202
 H     17  16   9     1.127741105041   112.91015362   204.33097295
 H     18  17  16     1.070093453863   107.64867586   233.43455605
 H     18  17  16     1.091283647820   111.03949023   124.96678253
 H     19  18  17     1.089265807781   114.60455419   235.16629210
 H     19  18  17     1.116870628139   110.41331399   122.75823046
 H     20  19  18     1.114674840480   103.86259324   253.49199761
 H     20  19  18     1.133534295908   109.30284450   131.77442397
 C     11   3   2     4.553207660540   150.60456342   252.75819269
 C     31  11   3     1.582213639178    41.05499377    24.98687511
 C     32  31  11     1.505489953470   110.17430454   105.70792443
 C     33  32  31     1.584013888828   105.68988048    15.95847339
 C     31  11   3     1.553737429555   116.19162053   108.64192367
 H     31  11   3     1.159913789900   135.37461490   309.58810499
 H     31  11   3     1.129424632280    81.43590177   216.28986646
 H     32  31  11     1.071214264281   109.97530689   351.39718714
 H     32  31  11     1.096767979110   107.16722101   231.89354509
 H     33  32  31     1.094394809929   106.46214653   257.57885430
 H     33  32  31     1.084850220076   108.63204780   136.86278885
 H     34  33  32     1.100772456051   106.45476076   214.47010382
 H     34  33  32     1.104807675571   110.31577777   109.56709403
 H     35  31  11     1.135649593845   102.16402757    69.66915909
 H     35  31  11     1.079397980358   113.81171607   191.32678850
 C      8   2   1     2.828727629165   129.49684681    64.30587734
 C     46   8   2     1.511125408429   159.19733928   128.68750673
 C     47  46   8     1.561889880881   109.94472902   169.40530565
 C     48  47  46     1.535871088340   106.91362251     8.53118342
 C     49  48  47     1.540259718359   106.40711104   344.76085569
 H     46   8   2     1.056834897229    64.23453491    42.77917367
 H     46   8   2     1.138551711606    58.64773942   194.51039249
 H     47  46   8     1.084711943329   111.58473256    49.73763401
 H     47  46   8     1.080647953776   110.26468763   296.18711175
 H     48  47  46     1.116646765992   106.86197255   246.53119316
 H     48  47  46     1.034891298640   116.21406534   124.70853811
 H     49  48  47     1.076754382392   111.04627981   229.84927361
 H     49  48  47     1.102088925632   114.97192515   108.41373145
 H     50  49  48     1.066208234821   110.38369250   255.36306253
 H     50  49  48     1.121160113454   105.86225913   142.27956286
 C     39  32  31     5.568859847401   152.25240305    81.97410151
 C     61  39  32     1.591508718167    70.58222871   127.44242415
 C     62  61  39     1.531731046888   107.22297551   325.58948234
 C     63  62  61     1.558236182355   105.64841970   355.14479222
 C     64  63  62     1.510562809022   110.71264951   353.60278705
 H     61  39  32     1.081711606668    78.30165567   239.49129784
 H     61  39  32     1.055556725146   176.06645519   358.36194954
 H     62  61  39     1.092931836850   110.14331456   201.90504363
 H     62  61  39     1.114540263965   108.85681971    85.87796752
 H     63  62  61     1.129468901741   106.54979172   239.91240302
 H     63  62  61     1.075778787670   115.41921166   118.17502331
 H     64  63  62     1.151216747620   112.23462753   234.15863776
 H     64  63  62     1.048284312579   108.99231020   115.15052153
 H     65  64  63     1.059716943339   115.34746901   250.62952209
 H     65  64  63     1.109819805194   109.79716525   128.16336783
 C     52  46   8     3.007324392213   161.36050077    96.85579188
 C     76  52  46     1.539512909982    89.33171359   309.15722274
 C     77  76  52     1.580316424011   105.80892406    85.32214055
 C     78  77  76     1.515981530230   108.54347184   346.30762990
 C     79  78  77     1.530555454729   107.95300562     8.70449301
 H     76  52  46     1.056929515152   149.13564725   166.33944889
 H     76  52  46     1.108557621416    42.39125150   185.79525487
 H     77  76  52     1.132342704308   112.91631551   327.66938631
 H     77  76  52     1.056314347152   115.46482387   196.00302173
 H     78  77  76     1.169144986732   112.29361779   227.34313695
 H     78  77  76     1.108196733437   111.45942256   114.50047274
 H     79  78  77     1.109864856638   111.92331274   244.81556492
 H     79  78  77     1.131238259608   107.99843804   130.54407143
 H     80  79  78     1.078007421125   113.96597682   235.07165149
 H     80  79  78     1.025085362299    98.51825667   119.06446138

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.839246698991     0.00000000     0.00000000
 C      2   1   0     3.005674614114   104.29111914     0.00000000
 C      3   2   1     2.922912173500   110.69009286   350.33859576
 C      4   3   2     2.902129644795   105.09001492    12.31161671
 H      1   2   3     2.034068766835   101.99853562   244.58555733
 H      1   2   3     2.091628925380   115.92307203   128.92467720
 H      2   1   3     2.067156552596   113.68801013   240.66794977
 H      2   1   3     1.917303879969   107.59882082   130.54368731
 H      3   2   1     2.013511841770   113.76316517   219.46224285
 H      3   2   1     2.065601194856   102.08532869    99.22665791
 H      4   3   2     2.106430176880   106.02664734   251.22920643
 H      4   3   2     2.139984480793   117.92909625   127.43415337
 H      5   4   3     2.097000064404   111.11793809   229.90720412
 H      5   4   3     1.948160089549   104.40250257   115.92510912
 C      9   2   1     6.611179264131   152.54964825    92.60003431
 C     16   9   2     2.966207950412    54.13867082   165.88916817
 C     17  16   9     2.957225175507   106.62805662    84.89468933
 C     18  17  16     2.954265140578   108.95824859   357.97180390
 C     19  18  17     2.910975748645   108.08580489   355.08310141
 H     16   9   2     2.035560502289   155.51602971   133.74349372
 H     16   9   2     2.104055395768    70.23248394    37.90888556
 H     17  16   9     2.034068766835   108.56437443   323.29224202
 H     17  16   9     2.131121838494   112.91015362   204.33097295
 H     18  17  16     2.022183565503   107.64867586   233.43455605
 H     18  17  16     2.062227228807   111.03949023   124.96678253
 H     19  18  17     2.058414063750   114.60455419   235.16629210
 H     19  18  17     2.110579614204   110.41331399   122.75823046
 H     20  19  18     2.106430176880   103.86259324   253.49199761
 H     20  19  18     2.142069382674   109.30284450   131.77442397
 C     11   3   2     8.604315509293   150.60456342   252.75819269
 C     31  11   3     2.989950463401    41.05499377    24.98687511
 C     32  31  11     2.844963709429   110.17430454   105.70792443
 C     33  32  31     2.993352442213   105.68988048    15.95847339
 C     31  11   3     2.936138225882   116.19162053   108.64192367
 H     31  11   3     2.191919401870   135.37461490   309.58810499
 H     31  11   3     2.134303243913    81.43590177   216.28986646
 H     32  31  11     2.024301590242   109.97530689   351.39718714
 H     32  31  11     2.072591112971   107.16722101   231.89354509
 H     33  32  31     2.068106473151   106.46214653   257.57885430
 H     33  32  31     2.050069812269   108.63204780   136.86278885
 H     34  33  32     2.080158477700   106.45476076   214.47010382
 H     34  33  32     2.087783937483   110.31577777   109.56709403
 H     35  31  11     2.146066716466   102.16402757    69.66915909
 H     35  31  11     2.039766572384   113.81171607   191.32678850
 C      8   2   1     5.345520526578   129.49684681    64.30587734
 C     46   8   2     2.855613175941   159.19733928   128.68750673
 C     47  46   8     2.951544126209   109.94472902   169.40530565
 C     48  47  46     2.902375733971   106.91362251     8.53118342
 C     49  48  47     2.910669042810   106.40711104   344.76085569
 H     46   8   2     1.997128524533    64.23453491    42.77917367
 H     46   8   2     2.151550924242    58.64773942   194.51039249
 H     47  46   8     2.049808507085   111.58473256    49.73763401
 H     47  46   8     2.042128679819   110.26468763   296.18711175
 H     48  47  46     2.110156576053   106.86197255   246.53119316
 H     48  47  46     1.955661132807   116.21406534   124.70853811
 H     49  48  47     2.034770896220   111.04627981   229.84927361
 H     49  48  47     2.082646244671   114.97192515   108.41373145
 H     50  49  48     2.014841565543   110.38369250   255.36306253
 H     50  49  48     2.118685566704   105.86225913   142.27956286
 C     39  32  31    10.523619989779   152.25240305    81.97410151
 C     61  39  32     3.007515617083    70.58222871   127.44242415
 C     62  61  39     2.894552189442   107.22297551   325.58948234
 C     63  62  61     2.944639636618   105.64841970   355.14479222
 C     64  63  62     2.854550017138   110.71264951   353.60278705
 H     61  39  32     2.044138692486    78.30165567   239.49129784
 H     61  39  32     1.994713129344   176.06645519   358.36194954
 H     62  61  39     2.065341854690   110.14331456   201.90504363
 H     62  61  39     2.106175864123   108.85681971    85.87796752
 H     63  62  61     2.134386901071   106.54979172   239.91240302
 H     63  62  61     2.032927289377   115.41921166   118.17502331
 H     64  63  62     2.175484373785   112.23462753   234.15863776
 H     64  63  62     1.980970261261   108.99231020   115.15052153
 H     65  64  63     2.002574802387   115.34746901   250.62952209
 H     65  64  63     2.097255489818   109.79716525   128.16336783
 C     52  46   8     5.683019497144   161.36050077    96.85579188
 C     76  52  46     2.909257779501    89.33171359   309.15722274
 C     77  76  52     2.986365246319   105.80892406    85.32214055
 C     78  77  76     2.864789916218   108.54347184   346.30762990
 C     79  78  77     2.892330642217   107.95300562     8.70449301
 H     76  52  46     1.997307326496   149.13564725   166.33944889
 H     76  52  46     2.094870308148    42.39125150   185.79525487
 H     77  76  52     2.139817600886   112.91631551   327.66938631
 H     77  76  52     1.996144827450   115.46482387   196.00302173
 H     78  77  76     2.209363835770   112.29361779   227.34313695
 H     78  77  76     2.094188328702   111.45942256   114.50047274
 H     79  78  77     2.097340624710   111.92331274   244.81556492
 H     79  78  77     2.137730502872   107.99843804   130.54407143
 H     80  79  78     2.037138796260   113.96597682   235.07165149
 H     80  79  78     1.937130598637    98.51825667   119.06446138

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     83758
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    152679
          la=0 lb=0:  29152 shell pairs
          la=1 lb=0:  26279 shell pairs
          la=1 lb=1:   6031 shell pairs
          la=2 lb=0:   9790 shell pairs
          la=2 lb=1:   4390 shell pairs
          la=2 lb=2:    828 shell pairs
          la=3 lb=0:   4424 shell pairs
          la=3 lb=1:   1988 shell pairs
          la=3 lb=2:    712 shell pairs
          la=3 lb=3:    164 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2994.886627264558 Eh

SHARK setup successfully completed in   3.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 120.1 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            ....   2994.8866272646 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 6.391e-05
Time for diagonalization                   ...    0.272 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.233 sec
Total time needed                          ...    0.517 sec

Time for model grid setup =    0.836 sec

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

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

Total number of grid points                  ...    46687
Total number of batches                      ...      788
Average number of points per batch           ...       59
Average number of grid points per atom       ...      519
UseSFitting                                  ... on

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

Total number of grid points                  ...    94973
Total number of batches                      ...     1526
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1055
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                  ...   204571
Total number of batches                      ...     3238
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2273
UseSFitting                                  ... on

Time for X-Grid setup             =    4.177 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4516181770   0.000000000000 0.03788957  0.00042576  0.2191562 0.7000
  1  -1170.0720142178  -0.620396040759 0.03034116  0.00034186  0.1632054 0.7000
                               ***Turning on DIIS***
  2  -1170.4393762800  -0.367362062205 0.02224443  0.00022941  0.1210322 0.7000
  3  -1174.7679278032  -4.328551523167 0.05596658  0.00050568  0.0891468 0.0000
  4  -1170.9871659123   3.780761890828 0.00500623  0.00008931  0.0068354 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  -1171.21747197  -0.2303060555  0.000990  0.000990  0.002108  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.19330341   0.0241685533  0.000346  0.000440  0.002405  0.000037
  7  -1171.19343083  -0.0001274114  0.000147  0.000322  0.001014  0.000015
  8  -1171.19345053  -0.0000197053  0.000052  0.000046  0.000281  0.000004
  9  -1171.19345179  -0.0000012558  0.000010  0.000011  0.000043  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.419266686 Eh
New exchange energy                            =   -177.419338935 Eh
Exchange energy change after final integration =     -0.000072249 Eh
Total energy after final integration           =  -1171.193524016 Eh
Final COS-X integration done in                =    44.924 sec

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

Total Energy       :        -1171.19352402 Eh          -31869.79602 eV

Components:
Nuclear Repulsion  :         2994.88662726 Eh           81495.00825 eV
Electronic Energy  :        -4166.08015128 Eh         -113364.80427 eV
One Electron Energy:        -7542.66258721 Eh         -205246.28352 eV
Two Electron Energy:         3376.58243593 Eh           91881.47925 eV
Max COSX asymmetry :            0.00000583 Eh               0.00016 eV

Virial components:
Potential Energy   :        -2341.30217520 Eh          -63710.07114 eV
Kinetic Energy     :         1170.10865118 Eh           31840.27513 eV
Virial Ratio       :            2.00092716


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

  Last Energy change         ...    1.9818e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.6645e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0383e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.6369e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.2934e-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     -11.226365      -305.4849 
   1   2.0000     -11.223680      -305.4119 
   2   2.0000     -11.218812      -305.2794 
   3   2.0000     -11.218419      -305.2687 
   4   2.0000     -11.217097      -305.2327 
   5   2.0000     -11.216254      -305.2098 
   6   2.0000     -11.215246      -305.1823 
   7   2.0000     -11.215195      -305.1810 
   8   2.0000     -11.214714      -305.1679 
   9   2.0000     -11.213690      -305.1400 
  10   2.0000     -11.213636      -305.1385 
  11   2.0000     -11.213195      -305.1265 
  12   2.0000     -11.212716      -305.1135 
  13   2.0000     -11.212431      -305.1058 
  14   2.0000     -11.212250      -305.1008 
  15   2.0000     -11.212088      -305.0964 
  16   2.0000     -11.211721      -305.0864 
  17   2.0000     -11.211110      -305.0698 
  18   2.0000     -11.210240      -305.0461 
  19   2.0000     -11.208506      -304.9989 
  20   2.0000     -11.207011      -304.9583 
  21   2.0000     -11.206462      -304.9433 
  22   2.0000     -11.205233      -304.9099 
  23   2.0000     -11.204805      -304.8982 
  24   2.0000     -11.204358      -304.8861 
  25   2.0000     -11.203612      -304.8658 
  26   2.0000     -11.203377      -304.8594 
  27   2.0000     -11.203200      -304.8546 
  28   2.0000     -11.200896      -304.7919 
  29   2.0000     -11.198480      -304.7261 
  30   2.0000      -1.107230       -30.1293 
  31   2.0000      -1.104600       -30.0577 
  32   2.0000      -1.103488       -30.0274 
  33   2.0000      -1.101841       -29.9826 
  34   2.0000      -1.099676       -29.9237 
  35   2.0000      -1.092053       -29.7163 
  36   2.0000      -0.973501       -26.4903 
  37   2.0000      -0.966739       -26.3063 
  38   2.0000      -0.966555       -26.3013 
  39   2.0000      -0.964308       -26.2402 
  40   2.0000      -0.964097       -26.2344 
  41   2.0000      -0.958837       -26.0913 
  42   2.0000      -0.957964       -26.0675 
  43   2.0000      -0.953541       -25.9472 
  44   2.0000      -0.952648       -25.9229 
  45   2.0000      -0.948078       -25.7985 
  46   2.0000      -0.947807       -25.7911 
  47   2.0000      -0.944904       -25.7121 
  48   2.0000      -0.782274       -21.2868 
  49   2.0000      -0.780219       -21.2308 
  50   2.0000      -0.775104       -21.0917 
  51   2.0000      -0.773091       -21.0369 
  52   2.0000      -0.771529       -20.9944 
  53   2.0000      -0.769372       -20.9357 
  54   2.0000      -0.765950       -20.8426 
  55   2.0000      -0.765701       -20.8358 
  56   2.0000      -0.764692       -20.8083 
  57   2.0000      -0.763433       -20.7741 
  58   2.0000      -0.762525       -20.7494 
  59   2.0000      -0.754865       -20.5409 
  60   2.0000      -0.668891       -18.2014 
  61   2.0000      -0.662776       -18.0350 
  62   2.0000      -0.651476       -17.7276 
  63   2.0000      -0.650070       -17.6893 
  64   2.0000      -0.648363       -17.6429 
  65   2.0000      -0.647672       -17.6241 
  66   2.0000      -0.637460       -17.3462 
  67   2.0000      -0.635565       -17.2946 
  68   2.0000      -0.632965       -17.2239 
  69   2.0000      -0.631998       -17.1975 
  70   2.0000      -0.627645       -17.0791 
  71   2.0000      -0.626144       -17.0383 
  72   2.0000      -0.584191       -15.8966 
  73   2.0000      -0.581933       -15.8352 
  74   2.0000      -0.581535       -15.8244 
  75   2.0000      -0.577151       -15.7051 
  76   2.0000      -0.574927       -15.6446 
  77   2.0000      -0.574569       -15.6348 
  78   2.0000      -0.567749       -15.4492 
  79   2.0000      -0.566176       -15.4064 
  80   2.0000      -0.565697       -15.3934 
  81   2.0000      -0.559885       -15.2352 
  82   2.0000      -0.558940       -15.2095 
  83   2.0000      -0.552692       -15.0395 
  84   2.0000      -0.491798       -13.3825 
  85   2.0000      -0.486958       -13.2508 
  86   2.0000      -0.483336       -13.1522 
  87   2.0000      -0.482468       -13.1286 
  88   2.0000      -0.480648       -13.0791 
  89   2.0000      -0.480214       -13.0673 
  90   2.0000      -0.478653       -13.0248 
  91   2.0000      -0.476928       -12.9779 
  92   2.0000      -0.474449       -12.9104 
  93   2.0000      -0.472962       -12.8700 
  94   2.0000      -0.470821       -12.8117 
  95   2.0000      -0.470259       -12.7964 
  96   2.0000      -0.469183       -12.7671 
  97   2.0000      -0.467987       -12.7346 
  98   2.0000      -0.464115       -12.6292 
  99   2.0000      -0.461610       -12.5610 
 100   2.0000      -0.459494       -12.5035 
 101   2.0000      -0.457994       -12.4627 
 102   2.0000      -0.457300       -12.4438 
 103   2.0000      -0.455574       -12.3968 
 104   2.0000      -0.454448       -12.3661 
 105   2.0000      -0.453907       -12.3514 
 106   2.0000      -0.452567       -12.3150 
 107   2.0000      -0.450840       -12.2680 
 108   2.0000      -0.449728       -12.2377 
 109   2.0000      -0.448166       -12.1952 
 110   2.0000      -0.445822       -12.1314 
 111   2.0000      -0.443289       -12.0625 
 112   2.0000      -0.442116       -12.0306 
 113   2.0000      -0.440973       -11.9995 
 114   2.0000      -0.438783       -11.9399 
 115   2.0000      -0.436871       -11.8879 
 116   2.0000      -0.436458       -11.8766 
 117   2.0000      -0.428333       -11.6555 
 118   2.0000      -0.425823       -11.5872 
 119   2.0000      -0.419873       -11.4253 
 120   0.0000       0.113344         3.0842 
 121   0.0000       0.122160         3.3241 
 122   0.0000       0.125264         3.4086 
 123   0.0000       0.138525         3.7695 
 124   0.0000       0.142153         3.8682 
 125   0.0000       0.145101         3.9484 
 126   0.0000       0.148556         4.0424 
 127   0.0000       0.150304         4.0900 
 128   0.0000       0.155013         4.2181 
 129   0.0000       0.159837         4.3494 
 130   0.0000       0.161912         4.4059 
 131   0.0000       0.163119         4.4387 
 132   0.0000       0.170007         4.6261 
 133   0.0000       0.171872         4.6769 
 134   0.0000       0.172130         4.6839 
 135   0.0000       0.177517         4.8305 
 136   0.0000       0.182177         4.9573 
 137   0.0000       0.184822         5.0293 
 138   0.0000       0.187980         5.1152 
 139   0.0000       0.190053         5.1716 
 140   0.0000       0.192050         5.2259 
 141   0.0000       0.192417         5.2359 
 142   0.0000       0.198663         5.4059 
 143   0.0000       0.200753         5.4628 
 144   0.0000       0.202050         5.4981 
 145   0.0000       0.204585         5.5670 
 146   0.0000       0.205231         5.5846 
 147   0.0000       0.205562         5.5936 
 148   0.0000       0.210547         5.7293 
 149   0.0000       0.212651         5.7865 
 150   0.0000       0.215908         5.8752 
 151   0.0000       0.217840         5.9277 
 152   0.0000       0.220581         6.0023 
 153   0.0000       0.226145         6.1537 
 154   0.0000       0.229644         6.2489 
 155   0.0000       0.235888         6.4188 
 156   0.0000       0.238190         6.4815 
 157   0.0000       0.243864         6.6359 
 158   0.0000       0.247100         6.7239 
 159   0.0000       0.249033         6.7765 
 160   0.0000       0.254735         6.9317 
 161   0.0000       0.255797         6.9606 
 162   0.0000       0.259582         7.0636 
 163   0.0000       0.263896         7.1810 
 164   0.0000       0.265493         7.2244 
 165   0.0000       0.270019         7.3476 
 166   0.0000       0.271802         7.3961 
 167   0.0000       0.274633         7.4731 
 168   0.0000       0.275919         7.5081 
 169   0.0000       0.277594         7.5537 
 170   0.0000       0.279147         7.5960 
 171   0.0000       0.280072         7.6211 
 172   0.0000       0.281053         7.6478 
 173   0.0000       0.285261         7.7624 
 174   0.0000       0.286047         7.7837 
 175   0.0000       0.287884         7.8337 
 176   0.0000       0.292260         7.9528 
 177   0.0000       0.294068         8.0020 
 178   0.0000       0.296559         8.0698 
 179   0.0000       0.298381         8.1193 
 180   0.0000       0.300943         8.1891 
 181   0.0000       0.302978         8.2444 
 182   0.0000       0.303968         8.2714 
 183   0.0000       0.307444         8.3660 
 184   0.0000       0.310693         8.4544 
 185   0.0000       0.312626         8.5070 
 186   0.0000       0.313882         8.5412 
 187   0.0000       0.316169         8.6034 
 188   0.0000       0.318945         8.6789 
 189   0.0000       0.320442         8.7197 
 190   0.0000       0.326661         8.8889 
 191   0.0000       0.331819         9.0292 
 192   0.0000       0.332975         9.0607 
 193   0.0000       0.334362         9.0984 
 194   0.0000       0.340501         9.2655 
 195   0.0000       0.342894         9.3306 
 196   0.0000       0.344426         9.3723 
 197   0.0000       0.348127         9.4730 
 198   0.0000       0.350036         9.5250 
 199   0.0000       0.353787         9.6270 
 200   0.0000       0.354580         9.6486 
 201   0.0000       0.356256         9.6942 
 202   0.0000       0.359340         9.7781 
 203   0.0000       0.362283         9.8582 
 204   0.0000       0.364389         9.9155 
 205   0.0000       0.367359         9.9964 
 206   0.0000       0.371597        10.1117 
 207   0.0000       0.376343        10.2408 
 208   0.0000       0.379603        10.3295 
 209   0.0000       0.381213        10.3733 
 210   0.0000       0.384557        10.4643 
 211   0.0000       0.388516        10.5721 
 212   0.0000       0.394785        10.7427 
 213   0.0000       0.396297        10.7838 
 214   0.0000       0.401624        10.9287 
 215   0.0000       0.402504        10.9527 
 216   0.0000       0.403237        10.9726 
 217   0.0000       0.406459        11.0603 
 218   0.0000       0.411192        11.1891 
 219   0.0000       0.415633        11.3099 
 220   0.0000       0.421007        11.4562 
 221   0.0000       0.424446        11.5498 
 222   0.0000       0.429641        11.6911 
 223   0.0000       0.431830        11.7507 
 224   0.0000       0.436182        11.8691 
 225   0.0000       0.438692        11.9374 
 226   0.0000       0.445856        12.1324 
 227   0.0000       0.449820        12.2402 
 228   0.0000       0.454439        12.3659 
 229   0.0000       0.455756        12.4017 
 230   0.0000       0.456700        12.4274 
 231   0.0000       0.462479        12.5847 
 232   0.0000       0.464262        12.6332 
 233   0.0000       0.466870        12.7042 
 234   0.0000       0.469888        12.7863 
 235   0.0000       0.478709        13.0263 
 236   0.0000       0.480007        13.0617 
 237   0.0000       0.480649        13.0791 
 238   0.0000       0.485388        13.2081 
 239   0.0000       0.488879        13.3031 
 240   0.0000       0.492946        13.4137 
 241   0.0000       0.499643        13.5960 
 242   0.0000       0.501126        13.6363 
 243   0.0000       0.503969        13.7137 
 244   0.0000       0.508512        13.8373 
 245   0.0000       0.512006        13.9324 
 246   0.0000       0.516677        14.0595 
 247   0.0000       0.522043        14.2055 
 248   0.0000       0.523702        14.2507 
 249   0.0000       0.527593        14.3565 
 250   0.0000       0.529923        14.4199 
 251   0.0000       0.533457        14.5161 
 252   0.0000       0.534376        14.5411 
 253   0.0000       0.539236        14.6734 
 254   0.0000       0.540699        14.7132 
 255   0.0000       0.542044        14.7498 
 256   0.0000       0.546070        14.8593 
 257   0.0000       0.546716        14.8769 
 258   0.0000       0.550482        14.9794 
 259   0.0000       0.553032        15.0488 
 260   0.0000       0.553641        15.0653 
 261   0.0000       0.555509        15.1162 
 262   0.0000       0.559457        15.2236 
 263   0.0000       0.560376        15.2486 
 264   0.0000       0.563166        15.3245 
 265   0.0000       0.565065        15.3762 
 266   0.0000       0.568367        15.4661 
 267   0.0000       0.569871        15.5070 
 268   0.0000       0.573068        15.5940 
 269   0.0000       0.573959        15.6182 
 270   0.0000       0.576067        15.6756 
 271   0.0000       0.578238        15.7347 
 272   0.0000       0.579048        15.7567 
 273   0.0000       0.581984        15.8366 
 274   0.0000       0.586413        15.9571 
 275   0.0000       0.587166        15.9776 
 276   0.0000       0.590800        16.0765 
 277   0.0000       0.593037        16.1374 
 278   0.0000       0.595043        16.1919 
 279   0.0000       0.596366        16.2280 
 280   0.0000       0.598523        16.2866 
 281   0.0000       0.599037        16.3006 
 282   0.0000       0.600726        16.3466 
 283   0.0000       0.603805        16.4304 
 284   0.0000       0.604790        16.4572 
 285   0.0000       0.606975        16.5166 
 286   0.0000       0.608011        16.5448 
 287   0.0000       0.610875        16.6228 
 288   0.0000       0.612076        16.6554 
 289   0.0000       0.614860        16.7312 
 290   0.0000       0.616884        16.7863 
 291   0.0000       0.619323        16.8526 
 292   0.0000       0.619816        16.8661 
 293   0.0000       0.622093        16.9280 
 294   0.0000       0.623323        16.9615 
 295   0.0000       0.628572        17.1043 
 296   0.0000       0.632779        17.2188 
 297   0.0000       0.634055        17.2535 
 298   0.0000       0.635006        17.2794 
 299   0.0000       0.636807        17.3284 
 300   0.0000       0.638324        17.3697 
 301   0.0000       0.642391        17.4804 
 302   0.0000       0.646307        17.5869 
 303   0.0000       0.647611        17.6224 
 304   0.0000       0.651431        17.7264 
 305   0.0000       0.655531        17.8379 
 306   0.0000       0.657673        17.8962 
 307   0.0000       0.658398        17.9159 
 308   0.0000       0.661054        17.9882 
 309   0.0000       0.664581        18.0842 
 310   0.0000       0.668383        18.1876 
 311   0.0000       0.670875        18.2554 
 312   0.0000       0.672550        18.3010 
 313   0.0000       0.676149        18.3990 
 314   0.0000       0.678545        18.4642 
 315   0.0000       0.680206        18.5093 
 316   0.0000       0.683705        18.6046 
 317   0.0000       0.685416        18.6511 
 318   0.0000       0.686544        18.6818 
 319   0.0000       0.690707        18.7951 
 320   0.0000       0.691526        18.8174 
 321   0.0000       0.696240        18.9457 
 322   0.0000       0.698473        19.0064 
 323   0.0000       0.700147        19.0520 
 324   0.0000       0.704051        19.1582 
 325   0.0000       0.706263        19.2184 
 326   0.0000       0.708102        19.2684 
 327   0.0000       0.708585        19.2816 
 328   0.0000       0.710123        19.3234 
 329   0.0000       0.714886        19.4530 
 330   0.0000       0.715332        19.4652 
 331   0.0000       0.721256        19.6264 
 332   0.0000       0.724428        19.7127 
 333   0.0000       0.724895        19.7254 
 334   0.0000       0.726291        19.7634 
 335   0.0000       0.729905        19.8617 
 336   0.0000       0.734693        19.9920 
 337   0.0000       0.737389        20.0654 
 338   0.0000       0.740093        20.1390 
 339   0.0000       0.741454        20.1760 
 340   0.0000       0.745580        20.2883 
 341   0.0000       0.749618        20.3982 
 342   0.0000       0.752407        20.4740 
 343   0.0000       0.754996        20.5445 
 344   0.0000       0.764018        20.7900 
 345   0.0000       0.765516        20.8307 
 346   0.0000       0.766300        20.8521 
 347   0.0000       0.770869        20.9764 
 348   0.0000       0.780336        21.2340 
 349   0.0000       0.782712        21.2987 
 350   0.0000       0.785271        21.3683 
 351   0.0000       0.787889        21.4396 
 352   0.0000       0.795573        21.6486 
 353   0.0000       0.801405        21.8073 
 354   0.0000       0.803197        21.8561 
 355   0.0000       0.805322        21.9139 
 356   0.0000       0.811566        22.0838 
 357   0.0000       0.816757        22.2251 
 358   0.0000       0.820591        22.3294 
 359   0.0000       0.821792        22.3621 
 360   0.0000       0.824843        22.4451 
 361   0.0000       0.836033        22.7496 
 362   0.0000       0.836278        22.7563 
 363   0.0000       0.842273        22.9194 
 364   0.0000       0.843526        22.9535 
 365   0.0000       0.851009        23.1571 
 366   0.0000       0.852746        23.2044 
 367   0.0000       0.854056        23.2400 
 368   0.0000       0.863385        23.4939 
 369   0.0000       0.867161        23.5966 
 370   0.0000       0.870307        23.6823 
 371   0.0000       0.873696        23.7745 
 372   0.0000       0.879038        23.9198 
 373   0.0000       0.880113        23.9491 
 374   0.0000       0.883619        24.0445 
 375   0.0000       0.885967        24.1084 
 376   0.0000       0.892398        24.2834 
 377   0.0000       0.903696        24.5908 
 378   0.0000       0.909404        24.7462 
 379   0.0000       0.914762        24.8919 
 380   0.0000       0.920476        25.0474 
 381   0.0000       0.927060        25.2266 
 382   0.0000       0.931324        25.3426 
 383   0.0000       0.933186        25.3933 
 384   0.0000       0.946702        25.7611 
 385   0.0000       0.950700        25.8699 
 386   0.0000       0.957341        26.0506 
 387   0.0000       0.969170        26.3724 
 388   0.0000       0.971641        26.4397 
 389   0.0000       0.974566        26.5193 
 390   0.0000       0.984258        26.7830 
 391   0.0000       0.992536        27.0083 
 392   0.0000       0.998422        27.1684 
 393   0.0000       1.014360        27.6021 
 394   0.0000       1.026725        27.9386 
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 1083   0.0000       4.178064       113.6909 
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 1086   0.0000       4.195655       114.1696 
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 1123   0.0000       4.353335       118.4603 
 1124   0.0000       4.359770       118.6354 
 1125   0.0000       4.365401       118.7886 
 1126   0.0000       4.371987       118.9678 
 1127   0.0000       4.375114       119.0529 
 1128   0.0000       4.384430       119.3064 
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 1130   0.0000       4.395670       119.6123 
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 1134   0.0000       4.427099       120.4675 
 1135   0.0000       4.437197       120.7423 
 1136   0.0000       4.440966       120.8448 
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 1138   0.0000       4.449951       121.0893 
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 1146   0.0000       4.505977       122.6139 
 1147   0.0000       4.512674       122.7961 
 1148   0.0000       4.516906       122.9113 
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 1150   0.0000       4.530115       123.2707 
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 1154   0.0000       4.557814       124.0244 
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 1160   0.0000       4.584098       124.7397 
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 1167   0.0000       4.627808       125.9291 
 1168   0.0000       4.636324       126.1608 
 1169   0.0000       4.646205       126.4297 
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 1187   0.0000       4.775395       129.9451 
 1188   0.0000       4.777027       129.9895 
 1189   0.0000       4.781637       130.1150 
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 1196   0.0000       4.843846       131.8078 
 1197   0.0000       4.848364       131.9307 
 1198   0.0000       4.851678       132.0209 
 1199   0.0000       4.855582       132.1271 
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 1204   0.0000       4.910928       133.6332 
 1205   0.0000       4.949999       134.6963 
 1206   0.0000       4.958437       134.9259 
 1207   0.0000       4.978773       135.4793 
 1208   0.0000       5.011773       136.3773 
 1209   0.0000       5.013160       136.4150 
 1210   0.0000       5.016388       136.5028 
 1211   0.0000       5.042711       137.2191 
 1212   0.0000       5.071141       137.9928 
 1213   0.0000       5.075782       138.1191 
 1214   0.0000       5.079995       138.2337 
 1215   0.0000       5.089141       138.4826 
 1216   0.0000       5.094294       138.6228 
 1217   0.0000       5.098191       138.7288 
 1218   0.0000       5.115274       139.1937 
 1219   0.0000       5.144359       139.9851 
 1220   0.0000       5.164976       140.5461 
 1221   0.0000       5.168537       140.6430 
 1222   0.0000       5.179313       140.9363 
 1223   0.0000       5.183686       141.0553 
 1224   0.0000       5.192531       141.2959 
 1225   0.0000       5.202705       141.5728 
 1226   0.0000       5.207170       141.6943 
 1227   0.0000       5.218330       141.9980 
 1228   0.0000       5.223802       142.1469 
 1229   0.0000       5.233249       142.4039 
 1230   0.0000       5.239233       142.5668 
 1231   0.0000       5.247380       142.7885 
 1232   0.0000       5.250364       142.8697 
 1233   0.0000       5.258972       143.1039 
 1234   0.0000       5.271246       143.4379 
 1235   0.0000       5.273845       143.5086 
 1236   0.0000       5.281130       143.7068 
 1237   0.0000       5.287607       143.8831 
 1238   0.0000       5.295766       144.1051 
 1239   0.0000       5.308793       144.4596 
 1240   0.0000       5.313763       144.5949 
 1241   0.0000       5.329432       145.0212 
 1242   0.0000       5.348649       145.5441 
 1243   0.0000       5.350228       145.5871 
 1244   0.0000       5.364921       145.9869 
 1245   0.0000       5.373892       146.2310 
 1246   0.0000       5.385970       146.5597 
 1247   0.0000       5.392430       146.7355 
 1248   0.0000       5.393529       146.7654 
 1249   0.0000       5.399577       146.9300 
 1250   0.0000       5.405386       147.0880 
 1251   0.0000       5.411749       147.2612 
 1252   0.0000       5.414792       147.3440 
 1253   0.0000       5.423696       147.5863 
 1254   0.0000       5.424268       147.6018 
 1255   0.0000       5.432736       147.8323 
 1256   0.0000       5.438238       147.9820 
 1257   0.0000       5.447564       148.2358 
 1258   0.0000       5.458581       148.5355 
 1259   0.0000       5.479978       149.1178 
 1260   0.0000      23.261266       632.9712 
 1261   0.0000      23.278514       633.4406 
 1262   0.0000      23.301031       634.0533 
 1263   0.0000      23.342553       635.1832 
 1264   0.0000      23.366537       635.8358 
 1265   0.0000      23.415951       637.1804 
 1266   0.0000      23.477630       638.8588 
 1267   0.0000      23.532384       640.3487 
 1268   0.0000      23.559049       641.0743 
 1269   0.0000      23.572969       641.4531 
 1270   0.0000      23.576717       641.5551 
 1271   0.0000      23.587152       641.8390 
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 1273   0.0000      23.599596       642.1777 
 1274   0.0000      23.601802       642.2377 
 1275   0.0000      23.632914       643.0843 
 1276   0.0000      23.647758       643.4882 
 1277   0.0000      23.654871       643.6818 
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 1279   0.0000      23.686762       644.5496 
 1280   0.0000      23.688419       644.5947 
 1281   0.0000      23.698157       644.8596 
 1282   0.0000      23.706001       645.0731 
 1283   0.0000      23.714019       645.2913 
 1284   0.0000      23.718378       645.4099 
 1285   0.0000      23.726980       645.6440 
 1286   0.0000      23.741509       646.0393 
 1287   0.0000      23.774588       646.9394 
 1288   0.0000      23.786957       647.2760 
 1289   0.0000      23.848614       648.9538 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.170081
   1 C :   -0.146621
   2 C :   -0.124074
   3 C :   -0.202358
   4 C :   -0.167686
   5 H :    0.085542
   6 H :    0.095333
   7 H :    0.072750
   8 H :    0.025091
   9 H :    0.101707
  10 H :    0.081916
  11 H :    0.078838
  12 H :    0.096356
  13 H :    0.087645
  14 H :    0.091109
  15 C :   -0.176535
  16 C :   -0.168247
  17 C :   -0.161643
  18 C :   -0.203257
  19 C :   -0.126249
  20 H :    0.084210
  21 H :    0.093458
  22 H :    0.089181
  23 H :    0.091241
  24 H :    0.054927
  25 H :    0.091650
  26 H :    0.089455
  27 H :    0.090974
  28 H :    0.064786
  29 H :    0.092570
  30 C :   -0.232244
  31 C :   -0.160765
  32 C :   -0.093781
  33 C :   -0.196507
  34 C :   -0.129365
  35 H :    0.080480
  36 H :    0.101201
  37 H :    0.069756
  38 H :    0.084229
  39 H :    0.038334
  40 H :    0.084900
  41 H :    0.088318
  42 H :    0.089661
  43 H :    0.082961
  44 H :    0.089090
  45 C :   -0.117357
  46 C :   -0.164840
  47 C :   -0.165940
  48 C :   -0.159636
  49 C :   -0.118746
  50 H :    0.071104
  51 H :    0.052218
  52 H :    0.082582
  53 H :    0.091756
  54 H :    0.084917
  55 H :    0.081537
  56 H :    0.078581
  57 H :    0.089792
  58 H :    0.012404
  59 H :    0.064027
  60 C :   -0.175517
  61 C :   -0.162364
  62 C :   -0.174188
  63 C :   -0.181939
  64 C :   -0.115741
  65 H :    0.075459
  66 H :    0.084134
  67 H :    0.085062
  68 H :    0.078624
  69 H :    0.078326
  70 H :    0.088545
  71 H :    0.081833
  72 H :    0.078858
  73 H :    0.087241
  74 H :    0.072292
  75 C :   -0.184218
  76 C :   -0.117585
  77 C :   -0.207513
  78 C :   -0.171161
  79 C :   -0.146387
  80 H :    0.104786
  81 H :    0.082592
  82 H :    0.040410
  83 H :    0.090355
  84 H :    0.083936
  85 H :    0.098057
  86 H :    0.080201
  87 H :    0.086529
  88 H :    0.083057
  89 H :    0.085661
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.243444
   1 C :   -0.242883
   2 C :   -0.223558
   3 C :   -0.247725
   4 C :   -0.231770
   5 H :    0.121724
   6 H :    0.122069
   7 H :    0.118669
   8 H :    0.102383
   9 H :    0.111237
  10 H :    0.125823
  11 H :    0.119310
  12 H :    0.129297
  13 H :    0.120319
  14 H :    0.106504
  15 C :   -0.232097
  16 C :   -0.238471
  17 C :   -0.240187
  18 C :   -0.247118
  19 C :   -0.236863
  20 H :    0.118332
  21 H :    0.122868
  22 H :    0.109628
  23 H :    0.121474
  24 H :    0.109749
  25 H :    0.117965
  26 H :    0.118482
  27 H :    0.120309
  28 H :    0.127746
  29 H :    0.126777
  30 C :   -0.240899
  31 C :   -0.249875
  32 C :   -0.241947
  33 C :   -0.237041
  34 C :   -0.244228
  35 H :    0.122997
  36 H :    0.120408
  37 H :    0.121649
  38 H :    0.122185
  39 H :    0.120958
  40 H :    0.121352
  41 H :    0.119043
  42 H :    0.118508
  43 H :    0.130850
  44 H :    0.118027
  45 C :   -0.236843
  46 C :   -0.242066
  47 C :   -0.227869
  48 C :   -0.244044
  49 C :   -0.237072
  50 H :    0.118585
  51 H :    0.132909
  52 H :    0.119782
  53 H :    0.118789
  54 H :    0.125690
  55 H :    0.110721
  56 H :    0.118810
  57 H :    0.119785
  58 H :    0.114177
  59 H :    0.125320
  60 C :   -0.231354
  61 C :   -0.235420
  62 C :   -0.240015
  63 C :   -0.244194
  64 C :   -0.248829
  65 H :    0.118481
  66 H :    0.109061
  67 H :    0.116366
  68 H :    0.120285
  69 H :    0.129478
  70 H :    0.114867
  71 H :    0.130702
  72 H :    0.113397
  73 H :    0.114835
  74 H :    0.130124
  75 C :   -0.231628
  76 C :   -0.235726
  77 C :   -0.249670
  78 C :   -0.261486
  79 C :   -0.233767
  80 H :    0.112998
  81 H :    0.126233
  82 H :    0.132413
  83 H :    0.116780
  84 H :    0.124281
  85 H :    0.117262
  86 H :    0.121429
  87 H :    0.125090
  88 H :    0.117301
  89 H :    0.115499

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.768598  s :     2.768598
      pz      :     1.025044  p :     3.030984
      px      :     1.008928
      py      :     0.997012
      dz2     :     0.096891  d :     0.402449
      dxz     :     0.033186
      dyz     :     0.079306
      dx2y2   :     0.118802
      dxy     :     0.074263
      f0      :     0.003677  f :     0.041413
      f+1     :     0.004632
      f-1     :     0.006833
      f+2     :     0.006460
      f-2     :     0.005968
      f+3     :     0.008557
      f-3     :     0.005287
  1 C s       :     2.758187  s :     2.758187
      pz      :     1.025157  p :     3.045885
      px      :     1.017417
      py      :     1.003312
      dz2     :     0.052938  d :     0.397534
      dxz     :     0.075445
      dyz     :     0.113308
      dx2y2   :     0.068583
      dxy     :     0.087261
      f0      :     0.004621  f :     0.041276
      f+1     :     0.007010
      f-1     :     0.005425
      f+2     :     0.005460
      f-2     :     0.005640
      f+3     :     0.007329
      f-3     :     0.005791
  2 C s       :     2.779666  s :     2.779666
      pz      :     1.017787  p :     3.027703
      px      :     1.012223
      py      :     0.997693
      dz2     :     0.065740  d :     0.378690
      dxz     :     0.067724
      dyz     :     0.070509
      dx2y2   :     0.092281
      dxy     :     0.082435
      f0      :     0.004321  f :     0.037499
      f+1     :     0.002883
      f-1     :     0.003853
      f+2     :     0.008210
      f-2     :     0.005517
      f+3     :     0.006851
      f-3     :     0.005864
  3 C s       :     2.783831  s :     2.783831
      pz      :     1.009182  p :     3.025749
      px      :     1.016154
      py      :     1.000413
      dz2     :     0.083686  d :     0.397279
      dxz     :     0.066010
      dyz     :     0.085073
      dx2y2   :     0.065960
      dxy     :     0.096550
      f0      :     0.005097  f :     0.040866
      f+1     :     0.006219
      f-1     :     0.005358
      f+2     :     0.005280
      f-2     :     0.006119
      f+3     :     0.005143
      f-3     :     0.007649
  4 C s       :     2.770856  s :     2.770856
      pz      :     1.031580  p :     3.033744
      px      :     1.010869
      py      :     0.991294
      dz2     :     0.070639  d :     0.387721
      dxz     :     0.066429
      dyz     :     0.080641
      dx2y2   :     0.067468
      dxy     :     0.102544
      f0      :     0.004216  f :     0.039448
      f+1     :     0.005498
      f-1     :     0.005386
      f+2     :     0.005481
      f-2     :     0.006406
      f+3     :     0.004552
      f-3     :     0.007909
  5 H s       :     0.816787  s :     0.816787
      pz      :     0.031142  p :     0.061490
      px      :     0.014573
      py      :     0.015775
  6 H s       :     0.821224  s :     0.821224
      pz      :     0.012553  p :     0.056708
      px      :     0.032972
      py      :     0.011183
  7 H s       :     0.822123  s :     0.822123
      pz      :     0.024177  p :     0.059209
      px      :     0.018322
      py      :     0.016709
  8 H s       :     0.823129  s :     0.823129
      pz      :     0.026011  p :     0.074488
      px      :     0.018686
      py      :     0.029791
  9 H s       :     0.825322  s :     0.825322
      pz      :     0.034155  p :     0.063441
      px      :     0.015381
      py      :     0.013904
 10 H s       :     0.814683  s :     0.814683
      pz      :     0.020297  p :     0.059494
      px      :     0.025325
      py      :     0.013872
 11 H s       :     0.825582  s :     0.825582
      pz      :     0.028117  p :     0.055108
      px      :     0.013296
      py      :     0.013695
 12 H s       :     0.817493  s :     0.817493
      pz      :     0.014468  p :     0.053210
      px      :     0.021023
      py      :     0.017719
 13 H s       :     0.824013  s :     0.824013
      pz      :     0.013959  p :     0.055668
      px      :     0.024357
      py      :     0.017352
 14 H s       :     0.823661  s :     0.823661
      pz      :     0.029295  p :     0.069835
      px      :     0.020300
      py      :     0.020240
 15 C s       :     2.794880  s :     2.794880
      pz      :     1.007078  p :     3.034191
      px      :     1.002823
      py      :     1.024289
      dz2     :     0.094283  d :     0.366974
      dxz     :     0.075831
      dyz     :     0.035187
      dx2y2   :     0.085779
      dxy     :     0.075895
      f0      :     0.005143  f :     0.036053
      f+1     :     0.004872
      f-1     :     0.003028
      f+2     :     0.004427
      f-2     :     0.007001
      f+3     :     0.006837
      f-3     :     0.004744
 16 C s       :     2.790400  s :     2.790400
      pz      :     1.012298  p :     3.029742
      px      :     1.001696
      py      :     1.015749
      dz2     :     0.089001  d :     0.380519
      dxz     :     0.051270
      dyz     :     0.085666
      dx2y2   :     0.064130
      dxy     :     0.090453
      f0      :     0.004682  f :     0.037809
      f+1     :     0.005827
      f-1     :     0.006062
      f+2     :     0.005210
      f-2     :     0.005106
      f+3     :     0.004886
      f-3     :     0.006036
 17 C s       :     2.778998  s :     2.778998
      pz      :     1.016110  p :     3.040968
      px      :     1.002211
      py      :     1.022647
      dz2     :     0.068853  d :     0.382710
      dxz     :     0.106953
      dyz     :     0.059690
      dx2y2   :     0.095391
      dxy     :     0.051823
      f0      :     0.006419  f :     0.037511
      f+1     :     0.006054
      f-1     :     0.004344
      f+2     :     0.005233
      f-2     :     0.005214
      f+3     :     0.004213
      f-3     :     0.006034
 18 C s       :     2.783766  s :     2.783766
      pz      :     1.004846  p :     3.031134
      px      :     1.003168
      py      :     1.023121
      dz2     :     0.104925  d :     0.393551
      dxz     :     0.070271
      dyz     :     0.051642
      dx2y2   :     0.070463
      dxy     :     0.096249
      f0      :     0.004065  f :     0.038666
      f+1     :     0.005849
      f-1     :     0.005266
      f+2     :     0.007636
      f-2     :     0.004618
      f+3     :     0.007306
      f-3     :     0.003925
 19 C s       :     2.798171  s :     2.798171
      pz      :     1.007601  p :     3.027042
      px      :     1.008521
      py      :     1.010920
      dz2     :     0.056588  d :     0.374345
      dxz     :     0.091433
      dyz     :     0.089512
      dx2y2   :     0.047981
      dxy     :     0.088831
      f0      :     0.006824  f :     0.037306
      f+1     :     0.004915
      f-1     :     0.003665
      f+2     :     0.006399
      f-2     :     0.005730
      f+3     :     0.004773
      f-3     :     0.005001
 20 H s       :     0.819630  s :     0.819630
      pz      :     0.014569  p :     0.062038
      px      :     0.015961
      py      :     0.031509
 21 H s       :     0.820752  s :     0.820752
      pz      :     0.032771  p :     0.056381
      px      :     0.012152
      py      :     0.011458
 22 H s       :     0.827894  s :     0.827894
      pz      :     0.029114  p :     0.062477
      px      :     0.013589
      py      :     0.019775
 23 H s       :     0.825068  s :     0.825068
      pz      :     0.011126  p :     0.053458
      px      :     0.025029
      py      :     0.017303
 24 H s       :     0.826636  s :     0.826636
      pz      :     0.016509  p :     0.063615
      px      :     0.014340
      py      :     0.032766
 25 H s       :     0.822471  s :     0.822471
      pz      :     0.021224  p :     0.059564
      px      :     0.024285
      py      :     0.014055
 26 H s       :     0.821765  s :     0.821765
      pz      :     0.013204  p :     0.059753
      px      :     0.019291
      py      :     0.027258
 27 H s       :     0.824408  s :     0.824408
      pz      :     0.030719  p :     0.055283
      px      :     0.011118
      py      :     0.013445
 28 H s       :     0.815287  s :     0.815287
      pz      :     0.016423  p :     0.056967
      px      :     0.021137
      py      :     0.019406
 29 H s       :     0.820299  s :     0.820299
      pz      :     0.017259  p :     0.052924
      px      :     0.013542
      py      :     0.022122
 30 C s       :     2.805795  s :     2.805795
      pz      :     1.010376  p :     3.020431
      px      :     0.988794
      py      :     1.021261
      dz2     :     0.081432  d :     0.378119
      dxz     :     0.093598
      dyz     :     0.058356
      dx2y2   :     0.053097
      dxy     :     0.091636
      f0      :     0.006916  f :     0.036555
      f+1     :     0.007584
      f-1     :     0.004055
      f+2     :     0.004206
      f-2     :     0.004772
      f+3     :     0.005302
      f-3     :     0.003720
 31 C s       :     2.774130  s :     2.774130
      pz      :     1.018040  p :     3.032657
      px      :     0.997374
      py      :     1.017243
      dz2     :     0.094192  d :     0.402338
      dxz     :     0.079992
      dyz     :     0.051888
      dx2y2   :     0.111929
      dxy     :     0.064337
      f0      :     0.003865  f :     0.040750
      f+1     :     0.006550
      f-1     :     0.006444
      f+2     :     0.006285
      f-2     :     0.005954
      f+3     :     0.004565
      f-3     :     0.007086
 32 C s       :     2.776739  s :     2.776739
      pz      :     1.004246  p :     3.029253
      px      :     1.008093
      py      :     1.016914
      dz2     :     0.093160  d :     0.394986
      dxz     :     0.086234
      dyz     :     0.080204
      dx2y2   :     0.051053
      dxy     :     0.084336
      f0      :     0.007407  f :     0.040970
      f+1     :     0.008270
      f-1     :     0.003880
      f+2     :     0.008699
      f-2     :     0.004886
      f+3     :     0.003787
      f-3     :     0.004040
 33 C s       :     2.790235  s :     2.790235
      pz      :     0.992999  p :     3.031026
      px      :     1.001280
      py      :     1.036747
      dz2     :     0.063468  d :     0.379587
      dxz     :     0.096969
      dyz     :     0.083299
      dx2y2   :     0.067498
      dxy     :     0.068352
      f0      :     0.006409  f :     0.036193
      f+1     :     0.006723
      f-1     :     0.003477
      f+2     :     0.005133
      f-2     :     0.005677
      f+3     :     0.003926
      f-3     :     0.004848
 34 C s       :     2.788583  s :     2.788583
      pz      :     1.010496  p :     3.029216
      px      :     1.001798
      py      :     1.016922
      dz2     :     0.088831  d :     0.387713
      dxz     :     0.098527
      dyz     :     0.061123
      dx2y2   :     0.070324
      dxy     :     0.068908
      f0      :     0.006698  f :     0.038715
      f+1     :     0.007618
      f-1     :     0.004779
      f+2     :     0.004949
      f-2     :     0.005302
      f+3     :     0.005009
      f-3     :     0.004361
 35 H s       :     0.827278  s :     0.827278
      pz      :     0.010701  p :     0.049725
      px      :     0.014669
      py      :     0.024355
 36 H s       :     0.824755  s :     0.824755
      pz      :     0.016631  p :     0.054837
      px      :     0.020838
      py      :     0.017368
 37 H s       :     0.816089  s :     0.816089
      pz      :     0.029501  p :     0.062262
      px      :     0.014027
      py      :     0.018734
 38 H s       :     0.820137  s :     0.820137
      pz      :     0.012584  p :     0.057678
      px      :     0.011873
      py      :     0.033220
 39 H s       :     0.820893  s :     0.820893
      pz      :     0.016605  p :     0.058150
      px      :     0.013565
      py      :     0.027980
 40 H s       :     0.818828  s :     0.818828
      pz      :     0.013279  p :     0.059820
      px      :     0.024752
      py      :     0.021790
 41 H s       :     0.822176  s :     0.822176
      pz      :     0.015388  p :     0.058781
      px      :     0.014590
      py      :     0.028804
 42 H s       :     0.823134  s :     0.823134
      pz      :     0.023486  p :     0.058358
      px      :     0.013301
      py      :     0.021571
 43 H s       :     0.816807  s :     0.816807
      pz      :     0.011495  p :     0.052343
      px      :     0.012441
      py      :     0.028407
 44 H s       :     0.820925  s :     0.820925
      pz      :     0.025106  p :     0.061048
      px      :     0.017927
      py      :     0.018015
 45 C s       :     2.776070  s :     2.776070
      pz      :     1.016412  p :     3.032117
      px      :     1.016989
      py      :     0.998716
      dz2     :     0.099241  d :     0.387746
      dxz     :     0.085439
      dyz     :     0.082944
      dx2y2   :     0.076781
      dxy     :     0.043342
      f0      :     0.005956  f :     0.040910
      f+1     :     0.008987
      f-1     :     0.007725
      f+2     :     0.005074
      f-2     :     0.006246
      f+3     :     0.002341
      f-3     :     0.004581
 46 C s       :     2.768272  s :     2.768272
      pz      :     1.009863  p :     3.029447
      px      :     1.007848
      py      :     1.011735
      dz2     :     0.078209  d :     0.403159
      dxz     :     0.105193
      dyz     :     0.087678
      dx2y2   :     0.074097
      dxy     :     0.057982
      f0      :     0.009114  f :     0.041189
      f+1     :     0.006094
      f-1     :     0.005823
      f+2     :     0.006057
      f-2     :     0.005183
      f+3     :     0.004968
      f-3     :     0.003948
 47 C s       :     2.771867  s :     2.771867
      pz      :     1.014519  p :     3.028986
      px      :     1.001199
      py      :     1.013268
      dz2     :     0.072472  d :     0.387207
      dxz     :     0.070241
      dyz     :     0.101151
      dx2y2   :     0.062568
      dxy     :     0.080774
      f0      :     0.008762  f :     0.039809
      f+1     :     0.005858
      f-1     :     0.004564
      f+2     :     0.006188
      f-2     :     0.004849
      f+3     :     0.004880
      f-3     :     0.004709
 48 C s       :     2.772252  s :     2.772252
      pz      :     1.005879  p :     3.027398
      px      :     1.013861
      py      :     1.007659
      dz2     :     0.107448  d :     0.402860
      dxz     :     0.079753
      dyz     :     0.081036
      dx2y2   :     0.101765
      dxy     :     0.032858
      f0      :     0.006533  f :     0.041533
      f+1     :     0.006931
      f-1     :     0.008248
      f+2     :     0.006083
      f-2     :     0.007168
      f+3     :     0.003634
      f-3     :     0.002936
 49 C s       :     2.779111  s :     2.779111
      pz      :     1.000415  p :     3.026800
      px      :     1.012281
      py      :     1.014104
      dz2     :     0.058186  d :     0.392004
      dxz     :     0.086974
      dyz     :     0.104711
      dx2y2   :     0.056510
      dxy     :     0.085623
      f0      :     0.005827  f :     0.039157
      f+1     :     0.006414
      f-1     :     0.005833
      f+2     :     0.005107
      f-2     :     0.005565
      f+3     :     0.006228
      f-3     :     0.004183
 50 H s       :     0.816373  s :     0.816373
      pz      :     0.014962  p :     0.065042
      px      :     0.031735
      py      :     0.018345
 51 H s       :     0.815012  s :     0.815012
      pz      :     0.012168  p :     0.052079
      px      :     0.010879
      py      :     0.029033
 52 H s       :     0.820945  s :     0.820945
      pz      :     0.016195  p :     0.059273
      px      :     0.014241
      py      :     0.028837
 53 H s       :     0.820761  s :     0.820761
      pz      :     0.018733  p :     0.060451
      px      :     0.026102
      py      :     0.015616
 54 H s       :     0.819941  s :     0.819941
      pz      :     0.013446  p :     0.054369
      px      :     0.022997
      py      :     0.017926
 55 H s       :     0.820389  s :     0.820389
      pz      :     0.023257  p :     0.068890
      px      :     0.015421
      py      :     0.030212
 56 H s       :     0.819982  s :     0.819982
      pz      :     0.015291  p :     0.061208
      px      :     0.032367
      py      :     0.013549
 57 H s       :     0.823504  s :     0.823504
      pz      :     0.011482  p :     0.056711
      px      :     0.013356
      py      :     0.031874
 58 H s       :     0.819889  s :     0.819889
      pz      :     0.019985  p :     0.065934
      px      :     0.023145
      py      :     0.022803
 59 H s       :     0.819788  s :     0.819788
      pz      :     0.020963  p :     0.054892
      px      :     0.013660
      py      :     0.020269
 60 C s       :     2.774887  s :     2.774887
      pz      :     1.027986  p :     3.028035
      px      :     0.991405
      py      :     1.008645
      dz2     :     0.050225  d :     0.389616
      dxz     :     0.079635
      dyz     :     0.082368
      dx2y2   :     0.103413
      dxy     :     0.073975
      f0      :     0.003100  f :     0.038816
      f+1     :     0.006687
      f-1     :     0.004558
      f+2     :     0.005390
      f-2     :     0.003517
      f+3     :     0.006256
      f-3     :     0.009308
 61 C s       :     2.788587  s :     2.788587
      pz      :     1.018567  p :     3.024497
      px      :     0.997173
      py      :     1.008757
      dz2     :     0.052741  d :     0.384233
      dxz     :     0.062225
      dyz     :     0.082615
      dx2y2   :     0.090928
      dxy     :     0.095724
      f0      :     0.004599  f :     0.038103
      f+1     :     0.002949
      f-1     :     0.003890
      f+2     :     0.005218
      f-2     :     0.005474
      f+3     :     0.007876
      f-3     :     0.008097
 62 C s       :     2.781986  s :     2.781986
      pz      :     1.017088  p :     3.030434
      px      :     0.998175
      py      :     1.015171
      dz2     :     0.051054  d :     0.387644
      dxz     :     0.078844
      dyz     :     0.075867
      dx2y2   :     0.095314
      dxy     :     0.086566
      f0      :     0.003566  f :     0.039950
      f+1     :     0.004057
      f-1     :     0.004903
      f+2     :     0.006982
      f-2     :     0.003977
      f+3     :     0.009524
      f-3     :     0.006942
 63 C s       :     2.774135  s :     2.774135
      pz      :     1.011894  p :     3.024140
      px      :     1.009085
      py      :     1.003162
      dz2     :     0.043265  d :     0.404596
      dxz     :     0.073847
      dyz     :     0.104484
      dx2y2   :     0.090516
      dxy     :     0.092483
      f0      :     0.002735  f :     0.041323
      f+1     :     0.007218
      f-1     :     0.005563
      f+2     :     0.003748
      f-2     :     0.005614
      f+3     :     0.009229
      f-3     :     0.007215
 64 C s       :     2.764027  s :     2.764027
      pz      :     1.017990  p :     3.029392
      px      :     0.998818
      py      :     1.012585
      dz2     :     0.099709  d :     0.411901
      dxz     :     0.046543
      dyz     :     0.070727
      dx2y2   :     0.107107
      dxy     :     0.087815
      f0      :     0.005361  f :     0.043508
      f+1     :     0.001680
      f-1     :     0.005019
      f+2     :     0.008130
      f-2     :     0.008034
      f+3     :     0.007416
      f-3     :     0.007869
 65 H s       :     0.821156  s :     0.821156
      pz      :     0.028079  p :     0.060363
      px      :     0.018330
      py      :     0.013954
 66 H s       :     0.825758  s :     0.825758
      pz      :     0.022129  p :     0.065181
      px      :     0.014873
      py      :     0.028179
 67 H s       :     0.824693  s :     0.824693
      pz      :     0.020887  p :     0.058940
      px      :     0.020161
      py      :     0.017893
 68 H s       :     0.824454  s :     0.824454
      pz      :     0.029527  p :     0.055261
      px      :     0.011681
      py      :     0.014053
 69 H s       :     0.817935  s :     0.817935
      pz      :     0.020050  p :     0.052588
      px      :     0.021566
      py      :     0.010972
 70 H s       :     0.823791  s :     0.823791
      pz      :     0.030839  p :     0.061342
      px      :     0.014453
      py      :     0.016051
 71 H s       :     0.820194  s :     0.820194
      pz      :     0.022472  p :     0.049104
      px      :     0.010147
      py      :     0.016485
 72 H s       :     0.820654  s :     0.820654
      pz      :     0.025856  p :     0.065949
      px      :     0.018311
      py      :     0.021782
 73 H s       :     0.821908  s :     0.821908
      pz      :     0.035335  p :     0.063258
      px      :     0.014170
      py      :     0.013753
 74 H s       :     0.814928  s :     0.814928
      pz      :     0.015329  p :     0.054948
      px      :     0.027073
      py      :     0.012547
 75 C s       :     2.773765  s :     2.773765
      pz      :     1.002049  p :     3.033940
      px      :     1.007558
      py      :     1.024333
      dz2     :     0.087527  d :     0.384412
      dxz     :     0.101097
      dyz     :     0.070034
      dx2y2   :     0.091145
      dxy     :     0.034609
      f0      :     0.007366  f :     0.039511
      f+1     :     0.004884
      f-1     :     0.006382
      f+2     :     0.005311
      f-2     :     0.008459
      f+3     :     0.002568
      f-3     :     0.004541
 76 C s       :     2.782938  s :     2.782938
      pz      :     1.018239  p :     3.038548
      px      :     1.003747
      py      :     1.016562
      dz2     :     0.090592  d :     0.375692
      dxz     :     0.054857
      dyz     :     0.086056
      dx2y2   :     0.052807
      dxy     :     0.091380
      f0      :     0.005780  f :     0.038548
      f+1     :     0.006992
      f-1     :     0.005662
      f+2     :     0.005389
      f-2     :     0.004621
      f+3     :     0.005196
      f-3     :     0.004907
 77 C s       :     2.792541  s :     2.792541
      pz      :     1.014207  p :     3.015910
      px      :     1.005404
      py      :     0.996299
      dz2     :     0.084974  d :     0.401683
      dxz     :     0.109392
      dyz     :     0.071733
      dx2y2   :     0.081210
      dxy     :     0.054374
      f0      :     0.008057  f :     0.039536
      f+1     :     0.005602
      f-1     :     0.006871
      f+2     :     0.004133
      f-2     :     0.006016
      f+3     :     0.004761
      f-3     :     0.004095
 78 C s       :     2.775406  s :     2.775406
      pz      :     1.016664  p :     3.023162
      px      :     0.999486
      py      :     1.007012
      dz2     :     0.101640  d :     0.419757
      dxz     :     0.073582
      dyz     :     0.098826
      dx2y2   :     0.103177
      dxy     :     0.042532
      f0      :     0.007166  f :     0.043161
      f+1     :     0.009132
      f-1     :     0.006534
      f+2     :     0.006928
      f-2     :     0.005345
      f+3     :     0.002807
      f-3     :     0.005248
 79 C s       :     2.761630  s :     2.761630
      pz      :     1.001783  p :     3.038640
      px      :     1.007353
      py      :     1.029504
      dz2     :     0.075788  d :     0.392294
      dxz     :     0.091573
      dyz     :     0.072285
      dx2y2   :     0.058501
      dxy     :     0.094148
      f0      :     0.004104  f :     0.041204
      f+1     :     0.007884
      f-1     :     0.006445
      f+2     :     0.005292
      f-2     :     0.005464
      f+3     :     0.005971
      f-3     :     0.006044
 80 H s       :     0.822024  s :     0.822024
      pz      :     0.013709  p :     0.064978
      px      :     0.014838
      py      :     0.036431
 81 H s       :     0.817549  s :     0.817549
      pz      :     0.017446  p :     0.056218
      px      :     0.025972
      py      :     0.012800
 82 H s       :     0.813323  s :     0.813323
      pz      :     0.009971  p :     0.054264
      px      :     0.023248
      py      :     0.021045
 83 H s       :     0.816938  s :     0.816938
      pz      :     0.029270  p :     0.066282
      px      :     0.016126
      py      :     0.020886
 84 H s       :     0.827961  s :     0.827961
      pz      :     0.010161  p :     0.047758
      px      :     0.009471
      py      :     0.028127
 85 H s       :     0.825791  s :     0.825791
      pz      :     0.021956  p :     0.056947
      px      :     0.020593
      py      :     0.014398
 86 H s       :     0.821785  s :     0.821785
      pz      :     0.014702  p :     0.056786
      px      :     0.011864
      py      :     0.030220
 87 H s       :     0.822811  s :     0.822811
      pz      :     0.010584  p :     0.052098
      px      :     0.029357
      py      :     0.012157
 88 H s       :     0.822194  s :     0.822194
      pz      :     0.027702  p :     0.060505
      px      :     0.016002
      py      :     0.016801
 89 H s       :     0.812685  s :     0.812685
      pz      :     0.017659  p :     0.071816
      px      :     0.028729
      py      :     0.025429


                      *****************************
                      * 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      6.1701     6.0000    -0.1701     3.8933     3.8933    -0.0000
  1 C      6.1466     6.0000    -0.1466     3.8324     3.8324     0.0000
  2 C      6.1241     6.0000    -0.1241     3.8860     3.8860    -0.0000
  3 C      6.2024     6.0000    -0.2024     3.8905     3.8905    -0.0000
  4 C      6.1677     6.0000    -0.1677     3.8952     3.8952     0.0000
  5 H      0.9145     1.0000     0.0855     0.9698     0.9698    -0.0000
  6 H      0.9047     1.0000     0.0953     0.9719     0.9719     0.0000
  7 H      0.9272     1.0000     0.0728     0.9814     0.9814     0.0000
  8 H      0.9749     1.0000     0.0251     1.0133     1.0133    -0.0000
  9 H      0.8983     1.0000     0.1017     0.9772     0.9772     0.0000
 10 H      0.9181     1.0000     0.0819     0.9719     0.9719     0.0000
 11 H      0.9212     1.0000     0.0788     0.9709     0.9709    -0.0000
 12 H      0.9036     1.0000     0.0964     0.9726     0.9726     0.0000
 13 H      0.9124     1.0000     0.0876     0.9708     0.9708     0.0000
 14 H      0.9089     1.0000     0.0911     0.9752     0.9752    -0.0000
 15 C      6.1765     6.0000    -0.1765     3.9000     3.9000     0.0000
 16 C      6.1682     6.0000    -0.1682     3.8632     3.8632    -0.0000
 17 C      6.1616     6.0000    -0.1616     3.8630     3.8630     0.0000
 18 C      6.2033     6.0000    -0.2033     3.8931     3.8931     0.0000
 19 C      6.1262     6.0000    -0.1262     3.8803     3.8803     0.0000
 20 H      0.9158     1.0000     0.0842     0.9777     0.9777     0.0000
 21 H      0.9065     1.0000     0.0935     0.9768     0.9768     0.0000
 22 H      0.9108     1.0000     0.0892     0.9670     0.9670    -0.0000
 23 H      0.9088     1.0000     0.0912     0.9684     0.9684     0.0000
 24 H      0.9451     1.0000     0.0549     0.9781     0.9781     0.0000
 25 H      0.9083     1.0000     0.0917     0.9749     0.9749    -0.0000
 26 H      0.9105     1.0000     0.0895     0.9699     0.9699     0.0000
 27 H      0.9090     1.0000     0.0910     0.9712     0.9712     0.0000
 28 H      0.9352     1.0000     0.0648     0.9947     0.9947     0.0000
 29 H      0.9074     1.0000     0.0926     0.9751     0.9751     0.0000
 30 C      6.2322     6.0000    -0.2322     3.8953     3.8953    -0.0000
 31 C      6.1608     6.0000    -0.1608     3.8738     3.8738     0.0000
 32 C      6.0938     6.0000    -0.0938     3.8531     3.8531     0.0000
 33 C      6.1965     6.0000    -0.1965     3.9040     3.9040     0.0000
 34 C      6.1294     6.0000    -0.1294     3.8742     3.8742     0.0000
 35 H      0.9195     1.0000     0.0805     0.9719     0.9719     0.0000
 36 H      0.8988     1.0000     0.1012     0.9690     0.9690     0.0000
 37 H      0.9302     1.0000     0.0698     0.9848     0.9848     0.0000
 38 H      0.9158     1.0000     0.0842     0.9764     0.9764    -0.0000
 39 H      0.9617     1.0000     0.0383     1.0030     1.0030    -0.0000
 40 H      0.9151     1.0000     0.0849     0.9813     0.9813     0.0000
 41 H      0.9117     1.0000     0.0883     0.9736     0.9736     0.0000
 42 H      0.9103     1.0000     0.0897     0.9736     0.9736     0.0000
 43 H      0.9170     1.0000     0.0830     0.9741     0.9741     0.0000
 44 H      0.9109     1.0000     0.0891     0.9784     0.9784     0.0000
 45 C      6.1174     6.0000    -0.1174     3.8758     3.8758     0.0000
 46 C      6.1648     6.0000    -0.1648     3.9111     3.9111    -0.0000
 47 C      6.1659     6.0000    -0.1659     3.9210     3.9210     0.0000
 48 C      6.1596     6.0000    -0.1596     3.8964     3.8964     0.0000
 49 C      6.1187     6.0000    -0.1187     3.8555     3.8555     0.0000
 50 H      0.9289     1.0000     0.0711     0.9925     0.9925     0.0000
 51 H      0.9478     1.0000     0.0522     0.9833     0.9833     0.0000
 52 H      0.9174     1.0000     0.0826     0.9742     0.9742    -0.0000
 53 H      0.9082     1.0000     0.0918     0.9712     0.9712    -0.0000
 54 H      0.9151     1.0000     0.0849     0.9738     0.9738     0.0000
 55 H      0.9185     1.0000     0.0815     0.9860     0.9860     0.0000
 56 H      0.9214     1.0000     0.0786     0.9760     0.9760    -0.0000
 57 H      0.9102     1.0000     0.0898     0.9709     0.9709     0.0000
 58 H      0.9876     1.0000     0.0124     1.0209     1.0209     0.0000
 59 H      0.9360     1.0000     0.0640     0.9890     0.9890     0.0000
 60 C      6.1755     6.0000    -0.1755     3.9020     3.9020     0.0000
 61 C      6.1624     6.0000    -0.1624     3.8777     3.8777     0.0000
 62 C      6.1742     6.0000    -0.1742     3.8926     3.8926     0.0000
 63 C      6.1819     6.0000    -0.1819     3.8940     3.8940     0.0000
 64 C      6.1157     6.0000    -0.1157     3.8884     3.8884     0.0000
 65 H      0.9245     1.0000     0.0755     0.9749     0.9749     0.0000
 66 H      0.9159     1.0000     0.0841     0.9803     0.9803    -0.0000
 67 H      0.9149     1.0000     0.0851     0.9742     0.9742     0.0000
 68 H      0.9214     1.0000     0.0786     0.9761     0.9761    -0.0000
 69 H      0.9217     1.0000     0.0783     0.9758     0.9758     0.0000
 70 H      0.9115     1.0000     0.0885     0.9774     0.9774     0.0000
 71 H      0.9182     1.0000     0.0818     0.9737     0.9737     0.0000
 72 H      0.9211     1.0000     0.0789     0.9836     0.9836     0.0000
 73 H      0.9128     1.0000     0.0872     0.9756     0.9756     0.0000
 74 H      0.9277     1.0000     0.0723     0.9771     0.9771     0.0000
 75 C      6.1842     6.0000    -0.1842     3.9191     3.9191     0.0000
 76 C      6.1176     6.0000    -0.1176     3.8628     3.8628    -0.0000
 77 C      6.2075     6.0000    -0.2075     3.8552     3.8552     0.0000
 78 C      6.1712     6.0000    -0.1712     3.8578     3.8578    -0.0000
 79 C      6.1464     6.0000    -0.1464     3.8901     3.8901     0.0000
 80 H      0.8952     1.0000     0.1048     0.9716     0.9716     0.0000
 81 H      0.9174     1.0000     0.0826     0.9750     0.9750     0.0000
 82 H      0.9596     1.0000     0.0404     1.0008     1.0008     0.0000
 83 H      0.9096     1.0000     0.0904     0.9854     0.9854    -0.0000
 84 H      0.9161     1.0000     0.0839     0.9684     0.9684     0.0000
 85 H      0.9019     1.0000     0.0981     0.9671     0.9671     0.0000
 86 H      0.9198     1.0000     0.0802     0.9740     0.9740    -0.0000
 87 H      0.9135     1.0000     0.0865     0.9704     0.9704    -0.0000
 88 H      0.9169     1.0000     0.0831     0.9794     0.9794    -0.0000
 89 H      0.9143     1.0000     0.0857     0.9827     0.9827     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9596 B(  0-C ,  4-C ) :   0.9738 B(  0-C ,  5-H ) :   0.9997 
B(  0-C ,  6-H ) :   0.9846 B(  1-C ,  2-C ) :   0.9350 B(  1-C ,  7-H ) :   0.9952 
B(  1-C ,  8-H ) :   1.0033 B(  2-C ,  3-C ) :   0.9824 B(  2-C ,  9-H ) :   0.9875 
B(  2-C , 10-H ) :   1.0026 B(  3-C ,  4-C ) :   0.9642 B(  3-C , 11-H ) :   0.9811 
B(  3-C , 12-H ) :   0.9904 B(  4-C , 13-H ) :   0.9901 B(  4-C , 14-H ) :   0.9968 
B( 15-C , 16-C ) :   0.9680 B( 15-C , 19-C ) :   0.9762 B( 15-C , 20-H ) :   0.9928 
B( 15-C , 21-H ) :   0.9864 B( 16-C , 17-C ) :   0.9515 B( 16-C , 22-H ) :   0.9947 
B( 16-C , 23-H ) :   0.9846 B( 17-C , 18-C ) :   0.9573 B( 17-C , 24-H ) :   0.9995 
B( 17-C , 25-H ) :   0.9931 B( 18-C , 19-C ) :   0.9680 B( 18-C , 26-H ) :   0.9965 
B( 18-C , 27-H ) :   0.9898 B( 19-C , 28-H ) :   0.9970 B( 19-C , 29-H ) :   0.9813 
B( 30-C , 31-C ) :   0.9566 B( 30-C , 34-C ) :   0.9643 B( 30-C , 35-H ) :   0.9992 
B( 30-C , 36-H ) :   0.9915 B( 31-C , 32-C ) :   0.9610 B( 31-C , 37-H ) :   1.0018 
B( 31-C , 38-H ) :   0.9879 B( 32-C , 33-C ) :   0.9585 B( 32-C , 39-H ) :   1.0009 
B( 32-C , 40-H ) :   0.9892 B( 33-C , 34-C ) :   0.9742 B( 33-C , 41-H ) :   0.9945 
B( 33-C , 42-H ) :   0.9908 B( 34-C , 43-H ) :   0.9913 B( 34-C , 44-H ) :   0.9884 
B( 45-C , 46-C ) :   0.9710 B( 45-C , 49-C ) :   0.9484 B( 45-C , 50-H ) :   0.9911 
B( 45-C , 51-H ) :   0.9914 B( 46-C , 47-C ) :   0.9733 B( 46-C , 52-H ) :   1.0014 
B( 46-C , 53-H ) :   0.9930 B( 47-C , 48-C ) :   0.9877 B( 47-C , 54-H ) :   0.9910 
B( 47-C , 55-H ) :   0.9976 B( 48-C , 49-C ) :   0.9546 B( 48-C , 56-H ) :   0.9968 
B( 48-C , 57-H ) :   0.9878 B( 49-C , 58-H ) :   1.0135 B( 49-C , 59-H ) :   0.9945 
B( 60-C , 61-C ) :   0.9666 B( 60-C , 64-C ) :   0.9745 B( 60-C , 65-H ) :   0.9966 
B( 60-C , 66-H ) :   0.9931 B( 61-C , 62-C ) :   0.9689 B( 61-C , 67-H ) :   0.9904 
B( 61-C , 68-H ) :   0.9932 B( 62-C , 63-C ) :   0.9669 B( 62-C , 69-H ) :   0.9913 
B( 62-C , 70-H ) :   0.9889 B( 63-C , 64-C ) :   0.9699 B( 63-C , 71-H ) :   0.9899 
B( 63-C , 72-H ) :   0.9986 B( 64-C , 73-H ) :   0.9893 B( 64-C , 74-H ) :   0.9934 
B( 75-C , 76-C ) :   0.9773 B( 75-C , 79-C ) :   0.9741 B( 75-C , 80-H ) :   0.9829 
B( 75-C , 81-H ) :   0.9985 B( 76-C , 77-C ) :   0.9517 B( 76-C , 82-H ) :   0.9927 
B( 76-C , 83-H ) :   0.9924 B( 77-C , 78-C ) :   0.9531 B( 77-C , 84-H ) :   0.9965 
B( 77-C , 85-H ) :   0.9886 B( 78-C , 79-C ) :   0.9509 B( 78-C , 86-H ) :   0.9963 
B( 78-C , 87-H ) :   0.9916 B( 79-C , 88-H ) :   0.9944 B( 79-C , 89-H ) :   0.9984 


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

Total SCF time: 0 days 0 hours 4 min 9 sec 

Total time                  ....     249.084 sec
Sum of individual times     ....     245.043 sec  ( 98.4%)

Fock matrix formation       ....     231.047 sec  ( 92.8%)
  Split-RI-J                ....      22.586 sec  (  9.8% of F)
  Chain of spheres X        ....     207.366 sec  ( 89.8% of F)
Diagonalization             ....       2.145 sec  (  0.9%)
Density matrix formation    ....       0.348 sec  (  0.1%)
Population analysis         ....       0.626 sec  (  0.3%)
Initial guess               ....       2.050 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.772 sec  (  0.7%)
SOSCF solution              ....       2.041 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 298.9 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 (    0.139 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.998 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 (    1.965 sec)
  Aux angular momentum 1               ... done (    3.032 sec)
  Aux angular momentum 2               ... done (    3.183 sec)
  Aux angular momentum 3               ... done (    2.022 sec)
  Aux angular momentum 4               ... done (    0.828 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    11.399 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.804 sec

IA-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.478 sec

  Phase 2 completed in     7.881 sec
RI-Integral transformation completed in    19.290 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 =  1231.153 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.075564351 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                  ...    24064
Total number of batches                      ...      418
Average number of points per batch           ...       57
Average number of grid points per atom       ...      267

Memory available               ... 4104.7 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6503e-01 (   9.7 sec)
     CP-SCF ITERATION   1:   3.5249e-02 (   9.7 sec)
     CP-SCF ITERATION   2:   7.9326e-03 (   9.9 sec)
     CP-SCF ITERATION   3:   1.5733e-03 (   9.9 sec)
     CP-SCF ITERATION   4:   4.7480e-04 (   9.9 sec)
     CP-SCF ITERATION   5:   9.9293e-05 (   9.9 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                  ...   402332
Total number of batches                      ...     6331
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4470
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 :   -0.178701
   1 C :   -0.153665
   2 C :   -0.133143
   3 C :   -0.210497
   4 C :   -0.175550
   5 H :    0.089741
   6 H :    0.099294
   7 H :    0.076320
   8 H :    0.029517
   9 H :    0.105970
  10 H :    0.085866
  11 H :    0.082819
  12 H :    0.100777
  13 H :    0.091718
  14 H :    0.094946
  15 C :   -0.183860
  16 C :   -0.176981
  17 C :   -0.168478
  18 C :   -0.211069
  19 C :   -0.133699
  20 H :    0.088048
  21 H :    0.097313
  22 H :    0.093150
  23 H :    0.095456
  24 H :    0.058046
  25 H :    0.095666
  26 H :    0.093276
  27 H :    0.094739
  28 H :    0.068296
  29 H :    0.096498
  30 C :   -0.240433
  31 C :   -0.167443
  32 C :   -0.101268
  33 C :   -0.204497
  34 C :   -0.136445
  35 H :    0.084180
  36 H :    0.104852
  37 H :    0.073414
  38 H :    0.088136
  39 H :    0.041956
  40 H :    0.088798
  41 H :    0.092063
  42 H :    0.093369
  43 H :    0.086680
  44 H :    0.092943
  45 C :   -0.124710
  46 C :   -0.173906
  47 C :   -0.172426
  48 C :   -0.168722
  49 C :   -0.125487
  50 H :    0.075266
  51 H :    0.056303
  52 H :    0.086495
  53 H :    0.095659
  54 H :    0.088642
  55 H :    0.085336
  56 H :    0.082649
  57 H :    0.093727
  58 H :    0.015406
  59 H :    0.068345
  60 C :   -0.182853
  61 C :   -0.170363
  62 C :   -0.181183
  63 C :   -0.189793
  64 C :   -0.123742
  65 H :    0.079215
  66 H :    0.087867
  67 H :    0.088799
  68 H :    0.082436
  69 H :    0.082084
  70 H :    0.092290
  71 H :    0.085680
  72 H :    0.082751
  73 H :    0.090982
  74 H :    0.076257
  75 C :   -0.192584
  76 C :   -0.124054
  77 C :   -0.216747
  78 C :   -0.179308
  79 C :   -0.154099
  80 H :    0.108909
  81 H :    0.086396
  82 H :    0.044201
  83 H :    0.094276
  84 H :    0.087872
  85 H :    0.102234
  86 H :    0.084303
  87 H :    0.090784
  88 H :    0.087083
  89 H :    0.089610
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.246894
   1 C :   -0.245981
   2 C :   -0.227224
   3 C :   -0.251397
   4 C :   -0.235161
   5 H :    0.123297
   6 H :    0.123759
   7 H :    0.120258
   8 H :    0.104029
   9 H :    0.113154
  10 H :    0.127400
  11 H :    0.121077
  12 H :    0.131059
  13 H :    0.122032
  14 H :    0.108198
  15 C :   -0.235721
  16 C :   -0.242197
  17 C :   -0.243541
  18 C :   -0.250528
  19 C :   -0.240521
  20 H :    0.120115
  21 H :    0.124758
  22 H :    0.111395
  23 H :    0.123322
  24 H :    0.111356
  25 H :    0.119754
  26 H :    0.120210
  27 H :    0.122086
  28 H :    0.129446
  29 H :    0.128682
  30 C :   -0.245207
  31 C :   -0.252813
  32 C :   -0.245216
  33 C :   -0.240869
  34 C :   -0.247449
  35 H :    0.124784
  36 H :    0.122297
  37 H :    0.123280
  38 H :    0.123931
  39 H :    0.122552
  40 H :    0.123168
  41 H :    0.120819
  42 H :    0.120317
  43 H :    0.132568
  44 H :    0.119891
  45 C :   -0.240125
  46 C :   -0.245275
  47 C :   -0.231282
  48 C :   -0.247372
  49 C :   -0.240696
  50 H :    0.120410
  51 H :    0.134582
  52 H :    0.121421
  53 H :    0.120523
  54 H :    0.127390
  55 H :    0.112469
  56 H :    0.120477
  57 H :    0.121552
  58 H :    0.115820
  59 H :    0.127135
  60 C :   -0.234877
  61 C :   -0.239231
  62 C :   -0.243516
  63 C :   -0.247712
  64 C :   -0.251782
  65 H :    0.120122
  66 H :    0.110861
  67 H :    0.118161
  68 H :    0.122061
  69 H :    0.131167
  70 H :    0.116683
  71 H :    0.132414
  72 H :    0.115062
  73 H :    0.116563
  74 H :    0.131736
  75 C :   -0.235054
  76 C :   -0.239183
  77 C :   -0.253718
  78 C :   -0.264803
  79 C :   -0.236875
  80 H :    0.114884
  81 H :    0.127798
  82 H :    0.134156
  83 H :    0.118576
  84 H :    0.126016
  85 H :    0.119108
  86 H :    0.123110
  87 H :    0.126825
  88 H :    0.119023
  89 H :    0.117124

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.766920  s :     2.766920
      pz      :     1.016607  p :     3.004281
      px      :     1.000614
      py      :     0.987060
      dz2     :     0.101787  d :     0.428436
      dxz     :     0.039325
      dyz     :     0.084416
      dx2y2   :     0.123240
      dxy     :     0.079667
      f0      :     0.004524  f :     0.047256
      f+1     :     0.005381
      f-1     :     0.007703
      f+2     :     0.007166
      f-2     :     0.006779
      f+3     :     0.009516
      f-3     :     0.006187
  1 C s       :     2.756526  s :     2.756526
      pz      :     1.016466  p :     3.018470
      px      :     1.007881
      py      :     0.994123
      dz2     :     0.058182  d :     0.423840
      dxz     :     0.080844
      dyz     :     0.118433
      dx2y2   :     0.073538
      dxy     :     0.092843
      f0      :     0.005380  f :     0.047144
      f+1     :     0.007680
      f-1     :     0.006235
      f+2     :     0.006274
      f-2     :     0.006886
      f+3     :     0.008094
      f-3     :     0.006594
  2 C s       :     2.777982  s :     2.777982
      pz      :     1.010078  p :     3.001181
      px      :     1.003573
      py      :     0.987529
      dz2     :     0.071237  d :     0.404818
      dxz     :     0.073488
      dyz     :     0.075439
      dx2y2   :     0.097201
      dxy     :     0.087452
      f0      :     0.005211  f :     0.043244
      f+1     :     0.003667
      f-1     :     0.004697
      f+2     :     0.008936
      f-2     :     0.006291
      f+3     :     0.007690
      f-3     :     0.006751
  3 C s       :     2.782200  s :     2.782200
      pz      :     1.001026  p :     2.999537
      px      :     1.007376
      py      :     0.991136
      dz2     :     0.088696  d :     0.423011
      dxz     :     0.071950
      dyz     :     0.089759
      dx2y2   :     0.071636
      dxy     :     0.100969
      f0      :     0.005899  f :     0.046649
      f+1     :     0.007065
      f-1     :     0.006175
      f+2     :     0.006173
      f-2     :     0.006918
      f+3     :     0.005979
      f-3     :     0.008439
  4 C s       :     2.769155  s :     2.769155
      pz      :     1.022843  p :     3.007151
      px      :     1.002227
      py      :     0.982081
      dz2     :     0.075703  d :     0.413631
      dxz     :     0.072351
      dyz     :     0.085383
      dx2y2   :     0.073102
      dxy     :     0.107093
      f0      :     0.004949  f :     0.045226
      f+1     :     0.006386
      f-1     :     0.006176
      f+2     :     0.006350
      f-2     :     0.007202
      f+3     :     0.005429
      f-3     :     0.008734
  5 H s       :     0.809347  s :     0.809347
      pz      :     0.033957  p :     0.067356
      px      :     0.016012
      py      :     0.017386
  6 H s       :     0.813831  s :     0.813831
      pz      :     0.013952  p :     0.062410
      px      :     0.035822
      py      :     0.012635
  7 H s       :     0.814615  s :     0.814615
      pz      :     0.026396  p :     0.065127
      px      :     0.020155
      py      :     0.018575
  8 H s       :     0.815708  s :     0.815708
      pz      :     0.027873  p :     0.080263
      px      :     0.020201
      py      :     0.032189
  9 H s       :     0.817895  s :     0.817895
      pz      :     0.036793  p :     0.068951
      px      :     0.016810
      py      :     0.015348
 10 H s       :     0.807220  s :     0.807220
      pz      :     0.022267  p :     0.065379
      px      :     0.027786
      py      :     0.015327
 11 H s       :     0.818100  s :     0.818100
      pz      :     0.030723  p :     0.060824
      px      :     0.014785
      py      :     0.015316
 12 H s       :     0.810148  s :     0.810148
      pz      :     0.016047  p :     0.058793
      px      :     0.023086
      py      :     0.019660
 13 H s       :     0.816586  s :     0.816586
      pz      :     0.015436  p :     0.061382
      px      :     0.026692
      py      :     0.019253
 14 H s       :     0.816270  s :     0.816270
      pz      :     0.031661  p :     0.075532
      px      :     0.021872
      py      :     0.021999
 15 C s       :     2.793180  s :     2.793180
      pz      :     0.998932  p :     3.007845
      px      :     0.992994
      py      :     1.015919
      dz2     :     0.099289  d :     0.392989
      dxz     :     0.080941
      dyz     :     0.040995
      dx2y2   :     0.090398
      dxy     :     0.081366
      f0      :     0.006036  f :     0.041707
      f+1     :     0.005795
      f-1     :     0.003752
      f+2     :     0.005129
      f-2     :     0.007739
      f+3     :     0.007590
      f-3     :     0.005665
 16 C s       :     2.788702  s :     2.788702
      pz      :     1.003566  p :     3.003603
      px      :     0.993047
      py      :     1.006991
      dz2     :     0.094057  d :     0.406386
      dxz     :     0.056447
      dyz     :     0.090966
      dx2y2   :     0.069234
      dxy     :     0.095682
      f0      :     0.005439  f :     0.043507
      f+1     :     0.006559
      f-1     :     0.007142
      f+2     :     0.005924
      f-2     :     0.005864
      f+3     :     0.005598
      f-3     :     0.006981
 17 C s       :     2.777279  s :     2.777279
      pz      :     1.006988  p :     3.014238
      px      :     0.993123
      py      :     1.014127
      dz2     :     0.073916  d :     0.408752
      dxz     :     0.111536
      dyz     :     0.065535
      dx2y2   :     0.100662
      dxy     :     0.057102
      f0      :     0.007163  f :     0.043273
      f+1     :     0.006824
      f-1     :     0.005205
      f+2     :     0.006342
      f-2     :     0.005928
      f+3     :     0.005023
      f-3     :     0.006788
 18 C s       :     2.782030  s :     2.782030
      pz      :     0.996673  p :     3.004918
      px      :     0.993563
      py      :     1.014682
      dz2     :     0.109502  d :     0.419137
      dxz     :     0.075641
      dyz     :     0.057428
      dx2y2   :     0.075579
      dxy     :     0.100986
      f0      :     0.004998  f :     0.044443
      f+1     :     0.006618
      f-1     :     0.006061
      f+2     :     0.008368
      f-2     :     0.005496
      f+3     :     0.008196
      f-3     :     0.004706
 19 C s       :     2.796503  s :     2.796503
      pz      :     0.998510  p :     3.000894
      px      :     0.999776
      py      :     1.002608
      dz2     :     0.061502  d :     0.400135
      dxz     :     0.096695
      dyz     :     0.094650
      dx2y2   :     0.053307
      dxy     :     0.093981
      f0      :     0.007521  f :     0.042990
      f+1     :     0.005691
      f-1     :     0.004428
      f+2     :     0.007198
      f-2     :     0.006956
      f+3     :     0.005501
      f-3     :     0.005694
 20 H s       :     0.812213  s :     0.812213
      pz      :     0.016011  p :     0.067673
      px      :     0.017438
      py      :     0.034224
 21 H s       :     0.813370  s :     0.813370
      pz      :     0.035489  p :     0.061873
      px      :     0.013597
      py      :     0.012786
 22 H s       :     0.820380  s :     0.820380
      pz      :     0.031621  p :     0.068226
      px      :     0.015011
      py      :     0.021594
 23 H s       :     0.817645  s :     0.817645
      pz      :     0.012490  p :     0.059032
      px      :     0.027450
      py      :     0.019092
 24 H s       :     0.819193  s :     0.819193
      pz      :     0.018018  p :     0.069451
      px      :     0.015793
      py      :     0.035640
 25 H s       :     0.815070  s :     0.815070
      pz      :     0.023235  p :     0.065175
      px      :     0.026551
      py      :     0.015389
 26 H s       :     0.814374  s :     0.814374
      pz      :     0.014586  p :     0.065416
      px      :     0.021174
      py      :     0.029655
 27 H s       :     0.817047  s :     0.817047
      pz      :     0.033509  p :     0.060866
      px      :     0.012484
      py      :     0.014874
 28 H s       :     0.807931  s :     0.807931
      pz      :     0.018136  p :     0.062623
      px      :     0.023258
      py      :     0.021230
 29 H s       :     0.812964  s :     0.812964
      pz      :     0.019001  p :     0.058355
      px      :     0.015146
      py      :     0.024208
 30 C s       :     2.804061  s :     2.804061
      pz      :     1.001173  p :     2.994959
      px      :     0.979873
      py      :     1.013914
      dz2     :     0.086516  d :     0.403970
      dxz     :     0.098190
      dyz     :     0.063796
      dx2y2   :     0.059025
      dxy     :     0.096443
      f0      :     0.007741  f :     0.042216
      f+1     :     0.008316
      f-1     :     0.004942
      f+2     :     0.005013
      f-2     :     0.005565
      f+3     :     0.006159
      f-3     :     0.004480
 31 C s       :     2.772360  s :     2.772360
      pz      :     1.009218  p :     3.006095
      px      :     0.987417
      py      :     1.009460
      dz2     :     0.098760  d :     0.427779
      dxz     :     0.085311
      dyz     :     0.057713
      dx2y2   :     0.116543
      dxy     :     0.069452
      f0      :     0.004658  f :     0.046578
      f+1     :     0.007362
      f-1     :     0.007252
      f+2     :     0.007171
      f-2     :     0.006756
      f+3     :     0.005423
      f-3     :     0.007958
 32 C s       :     2.775023  s :     2.775023
      pz      :     0.994544  p :     3.002843
      px      :     0.999233
      py      :     1.009066
      dz2     :     0.097586  d :     0.420582
      dxz     :     0.091858
      dyz     :     0.085135
      dx2y2   :     0.056481
      dxy     :     0.089522
      f0      :     0.008164  f :     0.046769
      f+1     :     0.009223
      f-1     :     0.004653
      f+2     :     0.009465
      f-2     :     0.005883
      f+3     :     0.004535
      f-3     :     0.004846
 33 C s       :     2.788501  s :     2.788501
      pz      :     0.984410  p :     3.004969
      px      :     0.991279
      py      :     1.029280
      dz2     :     0.068949  d :     0.405486
      dxz     :     0.101799
      dyz     :     0.088342
      dx2y2   :     0.073093
      dxy     :     0.073304
      f0      :     0.007138  f :     0.041913
      f+1     :     0.007692
      f-1     :     0.004233
      f+2     :     0.006026
      f-2     :     0.006456
      f+3     :     0.004836
      f-3     :     0.005533
 34 C s       :     2.786856  s :     2.786856
      pz      :     1.001203  p :     3.003004
      px      :     0.992559
      py      :     1.009242
      dz2     :     0.093925  d :     0.413124
      dxz     :     0.102780
      dyz     :     0.066729
      dx2y2   :     0.075879
      dxy     :     0.073810
      f0      :     0.007525  f :     0.044465
      f+1     :     0.008418
      f-1     :     0.005756
      f+2     :     0.005758
      f-2     :     0.006023
      f+3     :     0.005902
      f-3     :     0.005082
 35 H s       :     0.819836  s :     0.819836
      pz      :     0.012092  p :     0.055380
      px      :     0.016513
      py      :     0.026775
 36 H s       :     0.817385  s :     0.817385
      pz      :     0.018427  p :     0.060318
      px      :     0.022892
      py      :     0.018999
 37 H s       :     0.808690  s :     0.808690
      pz      :     0.032132  p :     0.068030
      px      :     0.015483
      py      :     0.020416
 38 H s       :     0.812775  s :     0.812775
      pz      :     0.013975  p :     0.063294
      px      :     0.013291
      py      :     0.036027
 39 H s       :     0.813557  s :     0.813557
      pz      :     0.018309  p :     0.063891
      px      :     0.015119
      py      :     0.030463
 40 H s       :     0.811456  s :     0.811456
      pz      :     0.014675  p :     0.065377
      px      :     0.027037
      py      :     0.023664
 41 H s       :     0.814780  s :     0.814780
      pz      :     0.016995  p :     0.064401
      px      :     0.016185
      py      :     0.031221
 42 H s       :     0.815770  s :     0.815770
      pz      :     0.025702  p :     0.063913
      px      :     0.014817
      py      :     0.023395
 43 H s       :     0.809517  s :     0.809517
      pz      :     0.012880  p :     0.057915
      px      :     0.014026
      py      :     0.031009
 44 H s       :     0.813576  s :     0.813576
      pz      :     0.027253  p :     0.066533
      px      :     0.019662
      py      :     0.019619
 45 C s       :     2.774391  s :     2.774391
      pz      :     1.006302  p :     3.005109
      px      :     1.008194
      py      :     0.990613
      dz2     :     0.104319  d :     0.413923
      dxz     :     0.090435
      dyz     :     0.087758
      dx2y2   :     0.081847
      dxy     :     0.049563
      f0      :     0.007010  f :     0.046702
      f+1     :     0.009841
      f-1     :     0.008470
      f+2     :     0.005820
      f-2     :     0.007034
      f+3     :     0.003071
      f-3     :     0.005454
 46 C s       :     2.766516  s :     2.766516
      pz      :     1.000395  p :     3.003130
      px      :     0.999135
      py      :     1.003601
      dz2     :     0.083843  d :     0.428600
      dxz     :     0.109572
      dyz     :     0.092256
      dx2y2   :     0.079104
      dxy     :     0.063826
      f0      :     0.010089  f :     0.047028
      f+1     :     0.007033
      f-1     :     0.006601
      f+2     :     0.006788
      f-2     :     0.005943
      f+3     :     0.005717
      f-3     :     0.004857
 47 C s       :     2.770143  s :     2.770143
      pz      :     1.005237  p :     3.002833
      px      :     0.992621
      py      :     1.004974
      dz2     :     0.077967  d :     0.412737
      dxz     :     0.074982
      dyz     :     0.106043
      dx2y2   :     0.067636
      dxy     :     0.086109
      f0      :     0.009577  f :     0.045569
      f+1     :     0.006608
      f-1     :     0.005538
      f+2     :     0.006910
      f-2     :     0.005667
      f+3     :     0.005619
      f-3     :     0.005651
 48 C s       :     2.770533  s :     2.770533
      pz      :     0.995739  p :     3.001113
      px      :     1.005704
      py      :     0.999670
      dz2     :     0.111925  d :     0.428372
      dxz     :     0.084752
      dyz     :     0.086283
      dx2y2   :     0.106535
      dxy     :     0.038876
      f0      :     0.007424  f :     0.047354
      f+1     :     0.007717
      f-1     :     0.009223
      f+2     :     0.006868
      f-2     :     0.007956
      f+3     :     0.004446
      f-3     :     0.003720
 49 C s       :     2.777387  s :     2.777387
      pz      :     0.991578  p :     2.999967
      px      :     1.003074
      py      :     1.005315
      dz2     :     0.063339  d :     0.418370
      dxz     :     0.092461
      dyz     :     0.109968
      dx2y2   :     0.061612
      dxy     :     0.090990
      f0      :     0.006557  f :     0.044973
      f+1     :     0.007128
      f-1     :     0.006614
      f+2     :     0.005901
      f-2     :     0.006887
      f+3     :     0.006934
      f-3     :     0.004952
 50 H s       :     0.808891  s :     0.808891
      pz      :     0.016440  p :     0.070699
      px      :     0.034332
      py      :     0.019927
 51 H s       :     0.807554  s :     0.807554
      pz      :     0.013772  p :     0.057865
      px      :     0.012323
      py      :     0.031770
 52 H s       :     0.813584  s :     0.813584
      pz      :     0.017901  p :     0.064995
      px      :     0.015680
      py      :     0.031414
 53 H s       :     0.813421  s :     0.813421
      pz      :     0.020577  p :     0.066056
      px      :     0.028411
      py      :     0.017068
 54 H s       :     0.812658  s :     0.812658
      pz      :     0.015004  p :     0.059952
      px      :     0.025224
      py      :     0.019723
 55 H s       :     0.813087  s :     0.813087
      pz      :     0.025169  p :     0.074444
      px      :     0.016771
      py      :     0.032504
 56 H s       :     0.812598  s :     0.812598
      pz      :     0.016800  p :     0.066925
      px      :     0.035193
      py      :     0.014932
 57 H s       :     0.816166  s :     0.816166
      pz      :     0.012870  p :     0.062282
      px      :     0.014740
      py      :     0.034672
 58 H s       :     0.812252  s :     0.812252
      pz      :     0.021893  p :     0.071928
      px      :     0.025185
      py      :     0.024851
 59 H s       :     0.812153  s :     0.812153
      pz      :     0.023177  p :     0.060712
      px      :     0.015268
      py      :     0.022267
 60 C s       :     2.773105  s :     2.773105
      pz      :     1.020200  p :     3.002160
      px      :     0.982209
      py      :     0.999751
      dz2     :     0.055695  d :     0.415041
      dxz     :     0.084558
      dyz     :     0.087598
      dx2y2   :     0.108448
      dxy     :     0.078742
      f0      :     0.003881  f :     0.044571
      f+1     :     0.007429
      f-1     :     0.005305
      f+2     :     0.006433
      f-2     :     0.004298
      f+3     :     0.007176
      f-3     :     0.010050
 61 C s       :     2.786838  s :     2.786838
      pz      :     1.011375  p :     2.998832
      px      :     0.988031
      py      :     0.999426
      dz2     :     0.058530  d :     0.409750
      dxz     :     0.067515
      dyz     :     0.087352
      dx2y2   :     0.096404
      dxy     :     0.099949
      f0      :     0.005377  f :     0.043811
      f+1     :     0.003688
      f-1     :     0.004783
      f+2     :     0.006018
      f-2     :     0.006173
      f+3     :     0.008791
      f-3     :     0.008980
 62 C s       :     2.780252  s :     2.780252
      pz      :     1.009638  p :     3.004343
      px      :     0.989531
      py      :     1.005174
      dz2     :     0.056748  d :     0.413211
      dxz     :     0.084142
      dyz     :     0.080603
      dx2y2   :     0.100389
      dxy     :     0.091330
      f0      :     0.004347  f :     0.045710
      f+1     :     0.004855
      f-1     :     0.005754
      f+2     :     0.007786
      f-2     :     0.004761
      f+3     :     0.010300
      f-3     :     0.007906
 63 C s       :     2.772351  s :     2.772351
      pz      :     1.004317  p :     2.998354
      px      :     0.999428
      py      :     0.994610
      dz2     :     0.048946  d :     0.429856
      dxz     :     0.078960
      dyz     :     0.109324
      dx2y2   :     0.094787
      dxy     :     0.097838
      f0      :     0.003503  f :     0.047152
      f+1     :     0.007906
      f-1     :     0.006407
      f+2     :     0.004544
      f-2     :     0.006679
      f+3     :     0.009997
      f-3     :     0.008115
 64 C s       :     2.762252  s :     2.762252
      pz      :     1.010311  p :     3.003163
      px      :     0.990449
      py      :     1.002403
      dz2     :     0.104495  d :     0.436974
      dxz     :     0.052237
      dyz     :     0.075829
      dx2y2   :     0.111429
      dxy     :     0.092983
      f0      :     0.006382  f :     0.049394
      f+1     :     0.002446
      f-1     :     0.005800
      f+2     :     0.008875
      f-2     :     0.008815
      f+3     :     0.008353
      f-3     :     0.008724
 65 H s       :     0.813807  s :     0.813807
      pz      :     0.030504  p :     0.066071
      px      :     0.020144
      py      :     0.015423
 66 H s       :     0.818409  s :     0.818409
      pz      :     0.023912  p :     0.070729
      px      :     0.016251
      py      :     0.030566
 67 H s       :     0.817322  s :     0.817322
      pz      :     0.022725  p :     0.064517
      px      :     0.022076
      py      :     0.019716
 68 H s       :     0.817063  s :     0.817063
      pz      :     0.032129  p :     0.060876
      px      :     0.013066
      py      :     0.015680
 69 H s       :     0.810625  s :     0.810625
      pz      :     0.021997  p :     0.058208
      px      :     0.023824
      py      :     0.012387
 70 H s       :     0.816461  s :     0.816461
      pz      :     0.033291  p :     0.066856
      px      :     0.015910
      py      :     0.017655
 71 H s       :     0.812886  s :     0.812886
      pz      :     0.024691  p :     0.054700
      px      :     0.011579
      py      :     0.018431
 72 H s       :     0.813307  s :     0.813307
      pz      :     0.027985  p :     0.071630
      px      :     0.019932
      py      :     0.023713
 73 H s       :     0.814658  s :     0.814658
      pz      :     0.038133  p :     0.068779
      px      :     0.015532
      py      :     0.015114
 74 H s       :     0.807675  s :     0.807675
      pz      :     0.016895  p :     0.060590
      px      :     0.029711
      py      :     0.013983
 75 C s       :     2.772081  s :     2.772081
      pz      :     0.992264  p :     3.007390
      px      :     0.999026
      py      :     1.016100
      dz2     :     0.092249  d :     0.410314
      dxz     :     0.105896
      dyz     :     0.075535
      dx2y2   :     0.096180
      dxy     :     0.040455
      f0      :     0.008145  f :     0.045270
      f+1     :     0.005674
      f-1     :     0.007368
      f+2     :     0.006262
      f-2     :     0.009211
      f+3     :     0.003261
      f-3     :     0.005350
 76 C s       :     2.781275  s :     2.781275
      pz      :     1.009085  p :     3.011543
      px      :     0.994719
      py      :     1.007739
      dz2     :     0.095842  d :     0.402064
      dxz     :     0.059982
      dyz     :     0.091425
      dx2y2   :     0.058207
      dxy     :     0.096608
      f0      :     0.006562  f :     0.044301
      f+1     :     0.007723
      f-1     :     0.006811
      f+2     :     0.006071
      f-2     :     0.005372
      f+3     :     0.005931
      f-3     :     0.005830
 77 C s       :     2.790796  s :     2.790796
      pz      :     1.005048  p :     2.990181
      px      :     0.996295
      py      :     0.988838
      dz2     :     0.090544  d :     0.427414
      dxz     :     0.113785
      dyz     :     0.076633
      dx2y2   :     0.086197
      dxy     :     0.060256
      f0      :     0.008947  f :     0.045327
      f+1     :     0.006709
      f-1     :     0.007596
      f+2     :     0.004880
      f-2     :     0.006707
      f+3     :     0.005449
      f-3     :     0.005038
 78 C s       :     2.773668  s :     2.773668
      pz      :     1.006524  p :     2.996913
      px      :     0.991591
      py      :     0.998798
      dz2     :     0.106496  d :     0.445167
      dxz     :     0.078856
      dyz     :     0.103388
      dx2y2   :     0.107807
      dxy     :     0.048620
      f0      :     0.008148  f :     0.049055
      f+1     :     0.010047
      f-1     :     0.007308
      f+2     :     0.007706
      f-2     :     0.006173
      f+3     :     0.003622
      f-3     :     0.006050
 79 C s       :     2.759911  s :     2.759911
      pz      :     0.993004  p :     3.011791
      px      :     0.998339
      py      :     1.020448
      dz2     :     0.080635  d :     0.418148
      dxz     :     0.096950
      dyz     :     0.077675
      dx2y2   :     0.063465
      dxy     :     0.099423
      f0      :     0.004894  f :     0.047025
      f+1     :     0.008710
      f-1     :     0.007172
      f+2     :     0.006065
      f-2     :     0.006627
      f+3     :     0.006705
      f-3     :     0.006853
 80 H s       :     0.814673  s :     0.814673
      pz      :     0.015070  p :     0.070442
      px      :     0.016148
      py      :     0.039223
 81 H s       :     0.810194  s :     0.810194
      pz      :     0.019273  p :     0.062008
      px      :     0.028466
      py      :     0.014270
 82 H s       :     0.805918  s :     0.805918
      pz      :     0.011410  p :     0.059926
      px      :     0.025490
      py      :     0.023026
 83 H s       :     0.809490  s :     0.809490
      pz      :     0.031736  p :     0.071934
      px      :     0.017510
      py      :     0.022687
 84 H s       :     0.820420  s :     0.820420
      pz      :     0.011727  p :     0.053564
      px      :     0.010904
      py      :     0.030933
 85 H s       :     0.818320  s :     0.818320
      pz      :     0.024125  p :     0.062572
      px      :     0.022591
      py      :     0.015857
 86 H s       :     0.814259  s :     0.814259
      pz      :     0.016404  p :     0.062631
      px      :     0.013313
      py      :     0.032914
 87 H s       :     0.815391  s :     0.815391
      pz      :     0.011973  p :     0.057784
      px      :     0.032202
      py      :     0.013609
 88 H s       :     0.814810  s :     0.814810
      pz      :     0.030150  p :     0.066167
      px      :     0.017630
      py      :     0.018387
 89 H s       :     0.805425  s :     0.805425
      pz      :     0.019142  p :     0.077451
      px      :     0.030881
      py      :     0.027428


                      *****************************
                      * 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      6.1787     6.0000    -0.1787     4.0070     3.6801     0.3268
  1 C      6.1537     6.0000    -0.1537     3.9441     3.6212     0.3229
  2 C      6.1331     6.0000    -0.1331     3.9976     3.6709     0.3267
  3 C      6.2105     6.0000    -0.2105     4.0041     3.6732     0.3310
  4 C      6.1755     6.0000    -0.1755     4.0058     3.6831     0.3228
  5 H      0.9103     1.0000     0.0897     0.9792     0.9273     0.0519
  6 H      0.9007     1.0000     0.0993     0.9811     0.9281     0.0530
  7 H      0.9237     1.0000     0.0763     0.9915     0.9369     0.0546
  8 H      0.9705     1.0000     0.0295     1.0248     0.9742     0.0506
  9 H      0.8940     1.0000     0.1060     0.9856     0.9371     0.0485
 10 H      0.9141     1.0000     0.0859     0.9818     0.9279     0.0539
 11 H      0.9172     1.0000     0.0828     0.9807     0.9268     0.0539
 12 H      0.8992     1.0000     0.1008     0.9810     0.9280     0.0530
 13 H      0.9083     1.0000     0.0917     0.9801     0.9271     0.0530
 14 H      0.9051     1.0000     0.0949     0.9846     0.9358     0.0488
 15 C      6.1839     6.0000    -0.1839     4.0106     3.6834     0.3273
 16 C      6.1770     6.0000    -0.1770     3.9763     3.6469     0.3294
 17 C      6.1685     6.0000    -0.1685     3.9728     3.6495     0.3234
 18 C      6.2111     6.0000    -0.2111     4.0058     3.6796     0.3262
 19 C      6.1337     6.0000    -0.1337     3.9878     3.6619     0.3259
 20 H      0.9120     1.0000     0.0880     0.9873     0.9360     0.0513
 21 H      0.9027     1.0000     0.0973     0.9858     0.9332     0.0526
 22 H      0.9068     1.0000     0.0932     0.9761     0.9251     0.0510
 23 H      0.9045     1.0000     0.0955     0.9774     0.9244     0.0530
 24 H      0.9420     1.0000     0.0580     0.9903     0.9349     0.0553
 25 H      0.9043     1.0000     0.0957     0.9839     0.9325     0.0514
 26 H      0.9067     1.0000     0.0933     0.9791     0.9269     0.0521
 27 H      0.9053     1.0000     0.0947     0.9806     0.9274     0.0531
 28 H      0.9317     1.0000     0.0683     1.0049     0.9498     0.0551
 29 H      0.9035     1.0000     0.0965     0.9841     0.9308     0.0533
 30 C      6.2404     6.0000    -0.2404     4.0114     3.6734     0.3380
 31 C      6.1674     6.0000    -0.1674     3.9822     3.6627     0.3195
 32 C      6.1013     6.0000    -0.1013     3.9590     3.6399     0.3191
 33 C      6.2045     6.0000    -0.2045     4.0173     3.6879     0.3294
 34 C      6.1364     6.0000    -0.1364     3.9806     3.6603     0.3203
 35 H      0.9158     1.0000     0.0842     0.9817     0.9244     0.0573
 36 H      0.8951     1.0000     0.1049     0.9779     0.9242     0.0536
 37 H      0.9266     1.0000     0.0734     0.9950     0.9422     0.0528
 38 H      0.9119     1.0000     0.0881     0.9860     0.9338     0.0522
 39 H      0.9580     1.0000     0.0420     1.0141     0.9591     0.0550
 40 H      0.9112     1.0000     0.0888     0.9904     0.9391     0.0513
 41 H      0.9079     1.0000     0.0921     0.9829     0.9298     0.0532
 42 H      0.9066     1.0000     0.0934     0.9830     0.9302     0.0528
 43 H      0.9133     1.0000     0.0867     0.9838     0.9291     0.0547
 44 H      0.9071     1.0000     0.0929     0.9875     0.9369     0.0506
 45 C      6.1247     6.0000    -0.1247     3.9840     3.6601     0.3239
 46 C      6.1739     6.0000    -0.1739     4.0223     3.7016     0.3207
 47 C      6.1724     6.0000    -0.1724     4.0261     3.7107     0.3155
 48 C      6.1687     6.0000    -0.1687     4.0081     3.6853     0.3229
 49 C      6.1255     6.0000    -0.1255     3.9635     3.6351     0.3284
 50 H      0.9247     1.0000     0.0753     1.0023     0.9519     0.0504
 51 H      0.9437     1.0000     0.0563     0.9941     0.9368     0.0573
 52 H      0.9135     1.0000     0.0865     0.9835     0.9317     0.0518
 53 H      0.9043     1.0000     0.0957     0.9803     0.9295     0.0508
 54 H      0.9114     1.0000     0.0886     0.9834     0.9303     0.0531
 55 H      0.9147     1.0000     0.0853     0.9953     0.9466     0.0487
 56 H      0.9174     1.0000     0.0826     0.9853     0.9337     0.0516
 57 H      0.9063     1.0000     0.0937     0.9801     0.9287     0.0515
 58 H      0.9846     1.0000     0.0154     1.0337     0.9766     0.0571
 59 H      0.9317     1.0000     0.0683     0.9991     0.9437     0.0553
 60 C      6.1829     6.0000    -0.1829     4.0103     3.6913     0.3190
 61 C      6.1704     6.0000    -0.1704     3.9880     3.6637     0.3243
 62 C      6.1812     6.0000    -0.1812     4.0007     3.6804     0.3203
 63 C      6.1898     6.0000    -0.1898     4.0046     3.6828     0.3218
 64 C      6.1237     6.0000    -0.1237     3.9940     3.6822     0.3119
 65 H      0.9208     1.0000     0.0792     0.9847     0.9327     0.0520
 66 H      0.9121     1.0000     0.0879     0.9897     0.9400     0.0497
 67 H      0.9112     1.0000     0.0888     0.9836     0.9319     0.0518
 68 H      0.9176     1.0000     0.0824     0.9857     0.9322     0.0535
 69 H      0.9179     1.0000     0.0821     0.9854     0.9309     0.0545
 70 H      0.9077     1.0000     0.0923     0.9866     0.9362     0.0504
 71 H      0.9143     1.0000     0.0857     0.9832     0.9275     0.0556
 72 H      0.9172     1.0000     0.0828     0.9930     0.9432     0.0497
 73 H      0.9090     1.0000     0.0910     0.9848     0.9357     0.0491
 74 H      0.9237     1.0000     0.0763     0.9866     0.9332     0.0533
 75 C      6.1926     6.0000    -0.1926     4.0309     3.7073     0.3236
 76 C      6.1241     6.0000    -0.1241     3.9701     3.6466     0.3235
 77 C      6.2167     6.0000    -0.2167     3.9735     3.6357     0.3378
 78 C      6.1793     6.0000    -0.1793     3.9701     3.6437     0.3264
 79 C      6.1541     6.0000    -0.1541     3.9984     3.6812     0.3172
 80 H      0.8911     1.0000     0.1089     0.9799     0.9320     0.0479
 81 H      0.9136     1.0000     0.0864     0.9845     0.9304     0.0540
 82 H      0.9558     1.0000     0.0442     1.0120     0.9546     0.0574
 83 H      0.9057     1.0000     0.0943     0.9945     0.9445     0.0500
 84 H      0.9121     1.0000     0.0879     0.9779     0.9196     0.0582
 85 H      0.8978     1.0000     0.1022     0.9758     0.9239     0.0520
 86 H      0.9157     1.0000     0.0843     0.9834     0.9297     0.0537
 87 H      0.9092     1.0000     0.0908     0.9795     0.9257     0.0538
 88 H      0.9129     1.0000     0.0871     0.9886     0.9378     0.0508
 89 H      0.9104     1.0000     0.0896     0.9920     0.9436     0.0485

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8979 B(  0-C ,  4-C ) :   0.9095 B(  0-C ,  5-H ) :   0.9578 
B(  0-C ,  6-H ) :   0.9424 B(  1-C ,  2-C ) :   0.8699 B(  1-C ,  7-H ) :   0.9516 
B(  1-C ,  8-H ) :   0.9656 B(  2-C ,  3-C ) :   0.9182 B(  2-C ,  9-H ) :   0.9488 
B(  2-C , 10-H ) :   0.9593 B(  3-C ,  4-C ) :   0.9004 B(  3-C , 11-H ) :   0.9385 
B(  3-C , 12-H ) :   0.9471 B(  4-C , 13-H ) :   0.9476 B(  4-C , 14-H ) :   0.9586 
B( 15-C , 16-C ) :   0.9026 B( 15-C , 19-C ) :   0.9109 B( 15-C , 20-H ) :   0.9522 
B( 15-C , 21-H ) :   0.9443 B( 16-C , 17-C ) :   0.8875 B( 16-C , 22-H ) :   0.9537 
B( 16-C , 23-H ) :   0.9420 B( 17-C , 18-C ) :   0.8946 B( 17-C , 24-H ) :   0.9572 
B( 17-C , 25-H ) :   0.9517 B( 18-C , 19-C ) :   0.9050 B( 18-C , 26-H ) :   0.9547 
B( 18-C , 27-H ) :   0.9475 B( 19-C , 28-H ) :   0.9532 B( 19-C , 29-H ) :   0.9386 
B( 30-C , 31-C ) :   0.8926 B( 30-C , 34-C ) :   0.9001 B( 30-C , 35-H ) :   0.9528 
B( 30-C , 36-H ) :   0.9480 B( 31-C , 32-C ) :   0.8999 B( 31-C , 37-H ) :   0.9601 
B( 31-C , 38-H ) :   0.9468 B( 32-C , 33-C ) :   0.8932 B( 32-C , 39-H ) :   0.9583 
B( 32-C , 40-H ) :   0.9483 B( 33-C , 34-C ) :   0.9116 B( 33-C , 41-H ) :   0.9519 
B( 33-C , 42-H ) :   0.9488 B( 34-C , 43-H ) :   0.9475 B( 34-C , 44-H ) :   0.9484 
B( 45-C , 46-C ) :   0.9101 B( 45-C , 49-C ) :   0.8822 B( 45-C , 50-H ) :   0.9517 
B( 45-C , 51-H ) :   0.9460 B( 46-C , 47-C ) :   0.9098 B( 46-C , 52-H ) :   0.9600 
B( 46-C , 53-H ) :   0.9526 B( 47-C , 48-C ) :   0.9249 B( 47-C , 54-H ) :   0.9488 
B( 47-C , 55-H ) :   0.9595 B( 48-C , 49-C ) :   0.8910 B( 48-C , 56-H ) :   0.9556 
B( 48-C , 57-H ) :   0.9469 B( 49-C , 58-H ) :   0.9699 B( 49-C , 59-H ) :   0.9502 
B( 60-C , 61-C ) :   0.9009 B( 60-C , 64-C ) :   0.9129 B( 60-C , 65-H ) :   0.9554 
B( 60-C , 66-H ) :   0.9543 B( 61-C , 62-C ) :   0.9072 B( 61-C , 67-H ) :   0.9494 
B( 61-C , 68-H ) :   0.9505 B( 62-C , 63-C ) :   0.9035 B( 62-C , 69-H ) :   0.9476 
B( 62-C , 70-H ) :   0.9492 B( 63-C , 64-C ) :   0.9097 B( 63-C , 71-H ) :   0.9451 
B( 63-C , 72-H ) :   0.9593 B( 64-C , 73-H ) :   0.9508 B( 64-C , 74-H ) :   0.9509 
B( 75-C , 76-C ) :   0.9152 B( 75-C , 79-C ) :   0.9100 B( 75-C , 80-H ) :   0.9449 
B( 75-C , 81-H ) :   0.9549 B( 76-C , 77-C ) :   0.8859 B( 76-C , 82-H ) :   0.9477 
B( 76-C , 83-H ) :   0.9527 B( 77-C , 78-C ) :   0.8918 B( 77-C , 84-H ) :   0.9489 
B( 77-C , 85-H ) :   0.9468 B( 78-C , 79-C ) :   0.8882 B( 78-C , 86-H ) :   0.9530 
B( 78-C , 87-H ) :   0.9481 B( 79-C , 88-H ) :   0.9540 B( 79-C , 89-H ) :   0.9603 



                *******************************************
                * 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 :   -0.225096
   1 C :   -0.214862
   2 C :   -0.188379
   3 C :   -0.255535
   4 C :   -0.224027
   5 H :    0.115603
   6 H :    0.122271
   7 H :    0.104442
   8 H :    0.063164
   9 H :    0.127105
  10 H :    0.110433
  11 H :    0.106332
  12 H :    0.128323
  13 H :    0.115875
  14 H :    0.116940
  15 C :   -0.225887
  16 C :   -0.225954
  17 C :   -0.226796
  18 C :   -0.254280
  19 C :   -0.185348
  20 H :    0.111447
  21 H :    0.121029
  22 H :    0.119584
  23 H :    0.114544
  24 H :    0.091995
  25 H :    0.118925
  26 H :    0.118851
  27 H :    0.117756
  28 H :    0.094988
  29 H :    0.116716
  30 C :   -0.277455
  31 C :   -0.219837
  32 C :   -0.167649
  33 C :   -0.249417
  34 C :   -0.188344
  35 H :    0.108880
  36 H :    0.127029
  37 H :    0.102383
  38 H :    0.111152
  39 H :    0.076778
  40 H :    0.112835
  41 H :    0.117815
  42 H :    0.117507
  43 H :    0.109074
  44 H :    0.115674
  45 C :   -0.175152
  46 C :   -0.229856
  47 C :   -0.215851
  48 C :   -0.219886
  49 C :   -0.178963
  50 H :    0.100117
  51 H :    0.081606
  52 H :    0.112379
  53 H :    0.119841
  54 H :    0.111956
  55 H :    0.110557
  56 H :    0.109554
  57 H :    0.116874
  58 H :    0.046040
  59 H :    0.092865
  60 C :   -0.232168
  61 C :   -0.220151
  62 C :   -0.226236
  63 C :   -0.239562
  64 C :   -0.183729
  65 H :    0.105569
  66 H :    0.113132
  67 H :    0.112922
  68 H :    0.107664
  69 H :    0.107036
  70 H :    0.114771
  71 H :    0.111504
  72 H :    0.110724
  73 H :    0.114763
  74 H :    0.103811
  75 C :   -0.241265
  76 C :   -0.186404
  77 C :   -0.256430
  78 C :   -0.231185
  79 C :   -0.208060
  80 H :    0.128410
  81 H :    0.114469
  82 H :    0.083759
  83 H :    0.117912
  84 H :    0.114873
  85 H :    0.122544
  86 H :    0.112690
  87 H :    0.113073
  88 H :    0.113443
  89 H :    0.113457
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.266685
   1 C :   -0.265255
   2 C :   -0.246444
   3 C :   -0.271280
   4 C :   -0.254485
   5 H :    0.133224
   6 H :    0.133344
   7 H :    0.130234
   8 H :    0.111463
   9 H :    0.121829
  10 H :    0.137869
  11 H :    0.131412
  12 H :    0.141758
  13 H :    0.132599
  14 H :    0.116060
  15 C :   -0.255071
  16 C :   -0.261779
  17 C :   -0.263402
  18 C :   -0.270638
  19 C :   -0.260542
  20 H :    0.129312
  21 H :    0.135055
  22 H :    0.120129
  23 H :    0.134264
  24 H :    0.120384
  25 H :    0.129545
  26 H :    0.130099
  27 H :    0.132625
  28 H :    0.138588
  29 H :    0.139258
  30 C :   -0.265523
  31 C :   -0.272987
  32 C :   -0.264787
  33 C :   -0.260427
  34 C :   -0.267527
  35 H :    0.137159
  36 H :    0.132465
  37 H :    0.132494
  38 H :    0.133426
  39 H :    0.131566
  40 H :    0.132818
  41 H :    0.131285
  42 H :    0.130334
  43 H :    0.143556
  44 H :    0.128904
  45 C :   -0.259009
  46 C :   -0.264791
  47 C :   -0.250434
  48 C :   -0.266506
  49 C :   -0.259676
  50 H :    0.128840
  51 H :    0.145313
  52 H :    0.131442
  53 H :    0.130669
  54 H :    0.138139
  55 H :    0.121005
  56 H :    0.130618
  57 H :    0.131623
  58 H :    0.124071
  59 H :    0.138293
  60 C :   -0.254212
  61 C :   -0.258863
  62 C :   -0.263614
  63 C :   -0.268319
  64 C :   -0.271398
  65 H :    0.129712
  66 H :    0.119877
  67 H :    0.127733
  68 H :    0.132937
  69 H :    0.142239
  70 H :    0.125440
  71 H :    0.144703
  72 H :    0.123204
  73 H :    0.125086
  74 H :    0.143034
  75 C :   -0.254295
  76 C :   -0.259180
  77 C :   -0.274407
  78 C :   -0.285198
  79 C :   -0.255996
  80 H :    0.123567
  81 H :    0.138267
  82 H :    0.144136
  83 H :    0.127060
  84 H :    0.138752
  85 H :    0.128972
  86 H :    0.132874
  87 H :    0.138439
  88 H :    0.128166
  89 H :    0.125461

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.773090  s :     2.773090
      pz      :     1.028323  p :     3.027850
      px      :     1.010474
      py      :     0.989053
      dz2     :     0.098073  d :     0.418805
      dxz     :     0.038083
      dyz     :     0.083675
      dx2y2   :     0.119444
      dxy     :     0.079530
      f0      :     0.004417  f :     0.046939
      f+1     :     0.005353
      f-1     :     0.007577
      f+2     :     0.007195
      f-2     :     0.006782
      f+3     :     0.009350
      f-3     :     0.006264
  1 C s       :     2.762712  s :     2.762712
      pz      :     1.026532  p :     3.042035
      px      :     1.016278
      py      :     0.999225
      dz2     :     0.059051  d :     0.413677
      dxz     :     0.077502
      dyz     :     0.113445
      dx2y2   :     0.074323
      dxy     :     0.089356
      f0      :     0.005302  f :     0.046831
      f+1     :     0.007648
      f-1     :     0.006240
      f+2     :     0.006312
      f-2     :     0.006604
      f+3     :     0.008173
      f-3     :     0.006551
  2 C s       :     2.784432  s :     2.784432
      pz      :     1.021213  p :     3.023895
      px      :     1.014314
      py      :     0.988367
      dz2     :     0.067688  d :     0.395181
      dxz     :     0.069872
      dyz     :     0.075814
      dx2y2   :     0.095152
      dxy     :     0.086655
      f0      :     0.005026  f :     0.042936
      f+1     :     0.003648
      f-1     :     0.004683
      f+2     :     0.008878
      f-2     :     0.006248
      f+3     :     0.007684
      f-3     :     0.006769
  3 C s       :     2.788509  s :     2.788509
      pz      :     1.010582  p :     3.024055
      px      :     1.017105
      py      :     0.996368
      dz2     :     0.086774  d :     0.412349
      dxz     :     0.067886
      dyz     :     0.088916
      dx2y2   :     0.069998
      dxy     :     0.098774
      f0      :     0.005837  f :     0.046367
      f+1     :     0.007030
      f-1     :     0.006085
      f+2     :     0.006187
      f-2     :     0.006851
      f+3     :     0.005951
      f-3     :     0.008427
  4 C s       :     2.775295  s :     2.775295
      pz      :     1.032617  p :     3.030463
      px      :     1.010950
      py      :     0.986896
      dz2     :     0.074252  d :     0.403803
      dxz     :     0.068240
      dyz     :     0.084877
      dx2y2   :     0.071739
      dxy     :     0.104696
      f0      :     0.004970  f :     0.044924
      f+1     :     0.006289
      f-1     :     0.006089
      f+2     :     0.006331
      f-2     :     0.007137
      f+3     :     0.005454
      f-3     :     0.008653
  5 H s       :     0.797993  s :     0.797993
      pz      :     0.034180  p :     0.068783
      px      :     0.016652
      py      :     0.017951
  6 H s       :     0.802959  s :     0.802959
      pz      :     0.014612  p :     0.063697
      px      :     0.035781
      py      :     0.013304
  7 H s       :     0.803094  s :     0.803094
      pz      :     0.026858  p :     0.066672
      px      :     0.020753
      py      :     0.019061
  8 H s       :     0.806759  s :     0.806759
      pz      :     0.028319  p :     0.081778
      px      :     0.021092
      py      :     0.032367
  9 H s       :     0.807942  s :     0.807942
      pz      :     0.036764  p :     0.070229
      px      :     0.017499
      py      :     0.015967
 10 H s       :     0.795441  s :     0.795441
      pz      :     0.022621  p :     0.066690
      px      :     0.028194
      py      :     0.015875
 11 H s       :     0.806549  s :     0.806549
      pz      :     0.030830  p :     0.062039
      px      :     0.015358
      py      :     0.015851
 12 H s       :     0.798395  s :     0.798395
      pz      :     0.016385  p :     0.059848
      px      :     0.023448
      py      :     0.020014
 13 H s       :     0.804622  s :     0.804622
      pz      :     0.016021  p :     0.062779
      px      :     0.027028
      py      :     0.019730
 14 H s       :     0.806996  s :     0.806996
      pz      :     0.031977  p :     0.076944
      px      :     0.022414
      py      :     0.022553
 15 C s       :     2.799468  s :     2.799468
      pz      :     1.008671  p :     3.031726
      px      :     0.996601
      py      :     1.026454
      dz2     :     0.095437  d :     0.382453
      dxz     :     0.078954
      dyz     :     0.040188
      dx2y2   :     0.088962
      dxy     :     0.078912
      f0      :     0.005916  f :     0.041425
      f+1     :     0.005698
      f-1     :     0.003721
      f+2     :     0.005130
      f-2     :     0.007755
      f+3     :     0.007652
      f-3     :     0.005553
 16 C s       :     2.794923  s :     2.794923
      pz      :     1.011095  p :     3.027556
      px      :     1.000709
      py      :     1.015751
      dz2     :     0.091318  d :     0.396078
      dxz     :     0.057187
      dyz     :     0.086860
      dx2y2   :     0.069222
      dxy     :     0.091491
      f0      :     0.005515  f :     0.043222
      f+1     :     0.006510
      f-1     :     0.006893
      f+2     :     0.005879
      f-2     :     0.005947
      f+3     :     0.005658
      f-3     :     0.006819
 17 C s       :     2.783421  s :     2.783421
      pz      :     1.014273  p :     3.038222
      px      :     0.999197
      py      :     1.024751
      dz2     :     0.073654  d :     0.398788
      dxz     :     0.108044
      dyz     :     0.062895
      dx2y2   :     0.096443
      dxy     :     0.057752
      f0      :     0.007137  f :     0.042972
      f+1     :     0.006841
      f-1     :     0.005155
      f+2     :     0.006143
      f-2     :     0.005942
      f+3     :     0.005004
      f-3     :     0.006750
 18 C s       :     2.787936  s :     2.787936
      pz      :     1.006573  p :     3.029670
      px      :     0.997331
      py      :     1.025767
      dz2     :     0.106219  d :     0.408875
      dxz     :     0.074643
      dyz     :     0.055198
      dx2y2   :     0.074781
      dxy     :     0.098034
      f0      :     0.004879  f :     0.044157
      f+1     :     0.006676
      f-1     :     0.005954
      f+2     :     0.008394
      f-2     :     0.005451
      f+3     :     0.008009
      f-3     :     0.004793
 19 C s       :     2.803062  s :     2.803062
      pz      :     1.004977  p :     3.025470
      px      :     1.008675
      py      :     1.011818
      dz2     :     0.062844  d :     0.389266
      dxz     :     0.092652
      dyz     :     0.089719
      dx2y2   :     0.053784
      dxy     :     0.090266
      f0      :     0.007472  f :     0.042743
      f+1     :     0.005711
      f-1     :     0.004471
      f+2     :     0.007239
      f-2     :     0.006675
      f+3     :     0.005498
      f-3     :     0.005677
 20 H s       :     0.801866  s :     0.801866
      pz      :     0.016605  p :     0.068823
      px      :     0.017903
      py      :     0.034314
 21 H s       :     0.802028  s :     0.802028
      pz      :     0.035360  p :     0.062917
      px      :     0.014177
      py      :     0.013380
 22 H s       :     0.810374  s :     0.810374
      pz      :     0.031709  p :     0.069498
      px      :     0.015673
      py      :     0.022116
 23 H s       :     0.805525  s :     0.805525
      pz      :     0.013038  p :     0.060211
      px      :     0.027654
      py      :     0.019519
 24 H s       :     0.808803  s :     0.808803
      pz      :     0.018610  p :     0.070814
      px      :     0.016450
      py      :     0.035754
 25 H s       :     0.804008  s :     0.804008
      pz      :     0.023682  p :     0.066447
      px      :     0.026785
      py      :     0.015980
 26 H s       :     0.803236  s :     0.803236
      pz      :     0.015191  p :     0.066665
      px      :     0.021570
      py      :     0.029903
 27 H s       :     0.805330  s :     0.805330
      pz      :     0.033519  p :     0.062045
      px      :     0.013071
      py      :     0.015454
 28 H s       :     0.797769  s :     0.797769
      pz      :     0.018568  p :     0.063643
      px      :     0.023644
      py      :     0.021431
 29 H s       :     0.801386  s :     0.801386
      pz      :     0.019241  p :     0.059356
      px      :     0.015716
      py      :     0.024399
 30 C s       :     2.810317  s :     2.810317
      pz      :     1.006601  p :     3.019494
      px      :     0.982683
      py      :     1.030210
      dz2     :     0.084454  d :     0.393730
      dxz     :     0.096956
      dyz     :     0.061650
      dx2y2   :     0.057146
      dxy     :     0.093523
      f0      :     0.007711  f :     0.041982
      f+1     :     0.008396
      f-1     :     0.004862
      f+2     :     0.004975
      f-2     :     0.005501
      f+3     :     0.006044
      f-3     :     0.004492
 31 C s       :     2.778435  s :     2.778435
      pz      :     1.017768  p :     3.030815
      px      :     0.991714
      py      :     1.021334
      dz2     :     0.096318  d :     0.417496
      dxz     :     0.084367
      dyz     :     0.055129
      dx2y2   :     0.111599
      dxy     :     0.070084
      f0      :     0.004607  f :     0.046240
      f+1     :     0.007405
      f-1     :     0.007000
      f+2     :     0.007184
      f-2     :     0.006792
      f+3     :     0.005355
      f-3     :     0.007897
 32 C s       :     2.781215  s :     2.781215
      pz      :     0.998480  p :     3.026731
      px      :     1.006981
      py      :     1.021270
      dz2     :     0.096500  d :     0.410335
      dxz     :     0.089305
      dyz     :     0.083608
      dx2y2   :     0.055366
      dxy     :     0.085557
      f0      :     0.008115  f :     0.046507
      f+1     :     0.009182
      f-1     :     0.004652
      f+2     :     0.009517
      f-2     :     0.005820
      f+3     :     0.004474
      f-3     :     0.004746
 33 C s       :     2.794558  s :     2.794558
      pz      :     0.991572  p :     3.028657
      px      :     0.992047
      py      :     1.045038
      dz2     :     0.067806  d :     0.395569
      dxz     :     0.099885
      dyz     :     0.084703
      dx2y2   :     0.069509
      dxy     :     0.073667
      f0      :     0.007218  f :     0.041643
      f+1     :     0.007625
      f-1     :     0.004155
      f+2     :     0.005955
      f-2     :     0.006395
      f+3     :     0.004731
      f-3     :     0.005564
 34 C s       :     2.792730  s :     2.792730
      pz      :     1.005775  p :     3.028240
      px      :     0.999456
      py      :     1.023010
      dz2     :     0.091847  d :     0.402363
      dxz     :     0.100887
      dyz     :     0.064306
      dx2y2   :     0.072133
      dxy     :     0.073190
      f0      :     0.007584  f :     0.044195
      f+1     :     0.008398
      f-1     :     0.005623
      f+2     :     0.005751
      f-2     :     0.005923
      f+3     :     0.005740
      f-3     :     0.005175
 35 H s       :     0.806385  s :     0.806385
      pz      :     0.012576  p :     0.056456
      px      :     0.016830
      py      :     0.027051
 36 H s       :     0.806322  s :     0.806322
      pz      :     0.018879  p :     0.061213
      px      :     0.022957
      py      :     0.019377
 37 H s       :     0.798148  s :     0.798148
      pz      :     0.032362  p :     0.069358
      px      :     0.016179
      py      :     0.020817
 38 H s       :     0.802051  s :     0.802051
      pz      :     0.014621  p :     0.064522
      px      :     0.013953
      py      :     0.035948
 39 H s       :     0.803329  s :     0.803329
      pz      :     0.018778  p :     0.065105
      px      :     0.015762
      py      :     0.030565
 40 H s       :     0.800520  s :     0.800520
      pz      :     0.015322  p :     0.066662
      px      :     0.027441
      py      :     0.023900
 41 H s       :     0.803118  s :     0.803118
      pz      :     0.017498  p :     0.065597
      px      :     0.016671
      py      :     0.031427
 42 H s       :     0.804674  s :     0.804674
      pz      :     0.025899  p :     0.064992
      px      :     0.015284
      py      :     0.023809
 43 H s       :     0.797488  s :     0.797488
      pz      :     0.013325  p :     0.058956
      px      :     0.014559
      py      :     0.031073
 44 H s       :     0.803411  s :     0.803411
      pz      :     0.027482  p :     0.067685
      px      :     0.020170
      py      :     0.020033
 45 C s       :     2.780914  s :     2.780914
      pz      :     1.008971  p :     3.028112
      px      :     1.016638
      py      :     1.002504
      dz2     :     0.100979  d :     0.403541
      dxz     :     0.089595
      dyz     :     0.087287
      dx2y2   :     0.078784
      dxy     :     0.046896
      f0      :     0.006925  f :     0.046441
      f+1     :     0.009866
      f-1     :     0.008535
      f+2     :     0.005803
      f-2     :     0.006974
      f+3     :     0.003084
      f-3     :     0.005255
 46 C s       :     2.772202  s :     2.772202
      pz      :     1.005136  p :     3.027197
      px      :     1.006936
      py      :     1.015125
      dz2     :     0.081351  d :     0.418651
      dxz     :     0.107762
      dyz     :     0.091212
      dx2y2   :     0.077771
      dxy     :     0.060556
      f0      :     0.010006  f :     0.046741
      f+1     :     0.007012
      f-1     :     0.006673
      f+2     :     0.006651
      f-2     :     0.005922
      f+3     :     0.005715
      f-3     :     0.004762
 47 C s       :     2.775831  s :     2.775831
      pz      :     1.011057  p :     3.026461
      px      :     1.001967
      py      :     1.013437
      dz2     :     0.075995  d :     0.402828
      dxz     :     0.075233
      dyz     :     0.102216
      dx2y2   :     0.067598
      dxy     :     0.081787
      f0      :     0.009576  f :     0.045313
      f+1     :     0.006633
      f-1     :     0.005463
      f+2     :     0.006808
      f-2     :     0.005670
      f+3     :     0.005678
      f-3     :     0.005485
 48 C s       :     2.776293  s :     2.776293
      pz      :     0.997311  p :     3.024496
      px      :     1.016911
      py      :     1.010274
      dz2     :     0.109416  d :     0.418654
      dxz     :     0.084623
      dyz     :     0.084942
      dx2y2   :     0.102282
      dxy     :     0.037392
      f0      :     0.007416  f :     0.047064
      f+1     :     0.007748
      f-1     :     0.009101
      f+2     :     0.006903
      f-2     :     0.007960
      f+3     :     0.004306
      f-3     :     0.003630
 49 C s       :     2.784080  s :     2.784080
      pz      :     0.999092  p :     3.022148
      px      :     1.009851
      py      :     1.013204
      dz2     :     0.064222  d :     0.408798
      dxz     :     0.089527
      dyz     :     0.104942
      dx2y2   :     0.063233
      dxy     :     0.086874
      f0      :     0.006480  f :     0.044650
      f+1     :     0.007187
      f-1     :     0.006611
      f+2     :     0.005996
      f-2     :     0.006562
      f+3     :     0.006899
      f-3     :     0.004916
 50 H s       :     0.799296  s :     0.799296
      pz      :     0.017078  p :     0.071864
      px      :     0.034415
      py      :     0.020372
 51 H s       :     0.795776  s :     0.795776
      pz      :     0.014330  p :     0.058912
      px      :     0.012842
      py      :     0.031739
 52 H s       :     0.802183  s :     0.802183
      pz      :     0.018476  p :     0.066374
      px      :     0.016290
      py      :     0.031608
 53 H s       :     0.801921  s :     0.801921
      pz      :     0.021045  p :     0.067410
      px      :     0.028699
      py      :     0.017665
 54 H s       :     0.800689  s :     0.800689
      pz      :     0.015563  p :     0.061172
      px      :     0.025517
      py      :     0.020092
 55 H s       :     0.803208  s :     0.803208
      pz      :     0.025648  p :     0.075788
      px      :     0.017545
      py      :     0.032595
 56 H s       :     0.801026  s :     0.801026
      pz      :     0.017412  p :     0.068356
      px      :     0.035363
      py      :     0.015581
 57 H s       :     0.804862  s :     0.804862
      pz      :     0.013478  p :     0.063515
      px      :     0.015317
      py      :     0.034719
 58 H s       :     0.802670  s :     0.802670
      pz      :     0.022397  p :     0.073259
      px      :     0.025606
      py      :     0.025256
 59 H s       :     0.799667  s :     0.799667
      pz      :     0.023602  p :     0.062039
      px      :     0.015878
      py      :     0.022559
 60 C s       :     2.778768  s :     2.778768
      pz      :     1.032577  p :     3.025788
      px      :     0.988310
      py      :     1.004902
      dz2     :     0.054623  d :     0.405358
      dxz     :     0.082555
      dyz     :     0.083829
      dx2y2   :     0.105012
      dxy     :     0.079340
      f0      :     0.003855  f :     0.044298
      f+1     :     0.007320
      f-1     :     0.005267
      f+2     :     0.006294
      f-2     :     0.004303
      f+3     :     0.007134
      f-3     :     0.010124
 61 C s       :     2.792670  s :     2.792670
      pz      :     1.026226  p :     3.023023
      px      :     0.992724
      py      :     1.004074
      dz2     :     0.054840  d :     0.399615
      dxz     :     0.066018
      dyz     :     0.085757
      dx2y2   :     0.093527
      dxy     :     0.099472
      f0      :     0.005300  f :     0.043555
      f+1     :     0.003714
      f-1     :     0.004614
      f+2     :     0.006078
      f-2     :     0.006047
      f+3     :     0.008779
      f-3     :     0.009023
 62 C s       :     2.786073  s :     2.786073
      pz      :     1.022750  p :     3.029296
      px      :     0.998154
      py      :     1.008391
      dz2     :     0.053928  d :     0.402757
      dxz     :     0.080291
      dyz     :     0.080385
      dx2y2   :     0.097605
      dxy     :     0.090549
      f0      :     0.004305  f :     0.045487
      f+1     :     0.004821
      f-1     :     0.005628
      f+2     :     0.007742
      f-2     :     0.004729
      f+3     :     0.010448
      f-3     :     0.007813
 63 C s       :     2.778190  s :     2.778190
      pz      :     1.017068  p :     3.023084
      px      :     1.002840
      py      :     1.003176
      dz2     :     0.048083  d :     0.420161
      dxz     :     0.077149
      dyz     :     0.104417
      dx2y2   :     0.095278
      dxy     :     0.095234
      f0      :     0.003507  f :     0.046885
      f+1     :     0.007903
      f-1     :     0.006244
      f+2     :     0.004523
      f-2     :     0.006537
      f+3     :     0.010040
      f-3     :     0.008131
 64 C s       :     2.767612  s :     2.767612
      pz      :     1.021814  p :     3.027706
      px      :     1.000255
      py      :     1.005637
      dz2     :     0.100680  d :     0.426922
      dxz     :     0.050430
      dyz     :     0.075472
      dx2y2   :     0.109005
      dxy     :     0.091334
      f0      :     0.006084  f :     0.049158
      f+1     :     0.002490
      f-1     :     0.005890
      f+2     :     0.008762
      f-2     :     0.008870
      f+3     :     0.008319
      f-3     :     0.008743
 65 H s       :     0.802917  s :     0.802917
      pz      :     0.030704  p :     0.067372
      px      :     0.020643
      py      :     0.016024
 66 H s       :     0.808033  s :     0.808033
      pz      :     0.024356  p :     0.072089
      px      :     0.016932
      py      :     0.030802
 67 H s       :     0.806616  s :     0.806616
      pz      :     0.023069  p :     0.065651
      px      :     0.022434
      py      :     0.020148
 68 H s       :     0.804979  s :     0.804979
      pz      :     0.032202  p :     0.062083
      px      :     0.013657
      py      :     0.016224
 69 H s       :     0.798397  s :     0.798397
      pz      :     0.022219  p :     0.059364
      px      :     0.024173
      py      :     0.012972
 70 H s       :     0.806542  s :     0.806542
      pz      :     0.033282  p :     0.068018
      px      :     0.016534
      py      :     0.018203
 71 H s       :     0.799363  s :     0.799363
      pz      :     0.024864  p :     0.055934
      px      :     0.012148
      py      :     0.018922
 72 H s       :     0.803853  s :     0.803853
      pz      :     0.028253  p :     0.072943
      px      :     0.020472
      py      :     0.024217
 73 H s       :     0.804867  s :     0.804867
      pz      :     0.038052  p :     0.070046
      px      :     0.016202
      py      :     0.015792
 74 H s       :     0.795036  s :     0.795036
      pz      :     0.017322  p :     0.061930
      px      :     0.029986
      py      :     0.014622
 75 C s       :     2.778037  s :     2.778037
      pz      :     0.995590  p :     3.030876
      px      :     1.009631
      py      :     1.025654
      dz2     :     0.091228  d :     0.400368
      dxz     :     0.102671
      dyz     :     0.074257
      dx2y2   :     0.092322
      dxy     :     0.039890
      f0      :     0.008133  f :     0.045015
      f+1     :     0.005772
      f-1     :     0.007227
      f+2     :     0.006193
      f-2     :     0.009217
      f+3     :     0.003242
      f-3     :     0.005231
 76 C s       :     2.787935  s :     2.787935
      pz      :     1.015017  p :     3.035754
      px      :     1.003608
      py      :     1.017130
      dz2     :     0.092899  d :     0.391470
      dxz     :     0.061197
      dyz     :     0.087051
      dx2y2   :     0.058397
      dxy     :     0.091926
      f0      :     0.006671  f :     0.044021
      f+1     :     0.007659
      f-1     :     0.006549
      f+2     :     0.005999
      f-2     :     0.005462
      f+3     :     0.006018
      f-3     :     0.005664
 77 C s       :     2.797303  s :     2.797303
      pz      :     1.009861  p :     3.014279
      px      :     1.001098
      py      :     1.003321
      dz2     :     0.087713  d :     0.417792
      dxz     :     0.111788
      dyz     :     0.076227
      dx2y2   :     0.083457
      dxy     :     0.058607
      f0      :     0.008972  f :     0.045032
      f+1     :     0.006576
      f-1     :     0.007598
      f+2     :     0.004823
      f-2     :     0.006679
      f+3     :     0.005473
      f-3     :     0.004912
 78 C s       :     2.779805  s :     2.779805
      pz      :     1.009416  p :     3.021230
      px      :     1.002800
      py      :     1.009014
      dz2     :     0.103771  d :     0.435416
      dxz     :     0.078388
      dyz     :     0.102124
      dx2y2   :     0.104137
      dxy     :     0.046997
      f0      :     0.008062  f :     0.048746
      f+1     :     0.009960
      f-1     :     0.007444
      f+2     :     0.007609
      f-2     :     0.006196
      f+3     :     0.003591
      f-3     :     0.005883
 79 C s       :     2.765797  s :     2.765797
      pz      :     1.000880  p :     3.034890
      px      :     1.004138
      py      :     1.029872
      dz2     :     0.079978  d :     0.408570
      dxz     :     0.093563
      dyz     :     0.075170
      dx2y2   :     0.065226
      dxy     :     0.094632
      f0      :     0.004833  f :     0.046740
      f+1     :     0.008692
      f-1     :     0.007140
      f+2     :     0.006195
      f-2     :     0.006410
      f+3     :     0.006627
      f-3     :     0.006843
 80 H s       :     0.804751  s :     0.804751
      pz      :     0.015722  p :     0.071682
      px      :     0.016818
      py      :     0.039142
 81 H s       :     0.798460  s :     0.798460
      pz      :     0.019653  p :     0.063273
      px      :     0.028759
      py      :     0.014861
 82 H s       :     0.794886  s :     0.794886
      pz      :     0.012045  p :     0.060978
      px      :     0.025774
      py      :     0.023159
 83 H s       :     0.799758  s :     0.799758
      pz      :     0.031920  p :     0.073182
      px      :     0.018094
      py      :     0.023168
 84 H s       :     0.806360  s :     0.806360
      pz      :     0.012325  p :     0.054888
      px      :     0.011488
      py      :     0.031075
 85 H s       :     0.807328  s :     0.807328
      pz      :     0.024375  p :     0.063701
      px      :     0.022915
      py      :     0.016410
 86 H s       :     0.803199  s :     0.803199
      pz      :     0.016969  p :     0.063927
      px      :     0.014011
      py      :     0.032947
 87 H s       :     0.802476  s :     0.802476
      pz      :     0.012586  p :     0.059085
      px      :     0.032319
      py      :     0.014180
 88 H s       :     0.804344  s :     0.804344
      pz      :     0.030351  p :     0.067490
      px      :     0.018175
      py      :     0.018964
 89 H s       :     0.795672  s :     0.795672
      pz      :     0.019914  p :     0.078867
      px      :     0.031068
      py      :     0.027886


                      *****************************
                      * 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      6.2251     6.0000    -0.2251     3.9768     3.6545     0.3223
  1 C      6.2149     6.0000    -0.2149     3.9342     3.6159     0.3183
  2 C      6.1884     6.0000    -0.1884     3.9713     3.6484     0.3228
  3 C      6.2555     6.0000    -0.2555     3.9884     3.6623     0.3262
  4 C      6.2240     6.0000    -0.2240     3.9806     3.6621     0.3186
  5 H      0.8844     1.0000     0.1156     0.9752     0.9246     0.0506
  6 H      0.8777     1.0000     0.1223     0.9775     0.9259     0.0516
  7 H      0.8956     1.0000     0.1044     0.9843     0.9310     0.0532
  8 H      0.9368     1.0000     0.0632     1.0178     0.9687     0.0491
  9 H      0.8729     1.0000     0.1271     0.9800     0.9325     0.0475
 10 H      0.8896     1.0000     0.1104     0.9771     0.9244     0.0526
 11 H      0.8937     1.0000     0.1063     0.9749     0.9221     0.0528
 12 H      0.8717     1.0000     0.1283     0.9730     0.9213     0.0517
 13 H      0.8841     1.0000     0.1159     0.9736     0.9217     0.0518
 14 H      0.8831     1.0000     0.1169     0.9814     0.9338     0.0476
 15 C      6.2259     6.0000    -0.2259     3.9881     3.6651     0.3230
 16 C      6.2260     6.0000    -0.2260     3.9623     3.6373     0.3250
 17 C      6.2268     6.0000    -0.2268     3.9571     3.6377     0.3193
 18 C      6.2543     6.0000    -0.2543     3.9865     3.6648     0.3218
 19 C      6.1853     6.0000    -0.1853     3.9799     3.6583     0.3216
 20 H      0.8886     1.0000     0.1114     0.9782     0.9278     0.0503
 21 H      0.8790     1.0000     0.1210     0.9791     0.9276     0.0515
 22 H      0.8804     1.0000     0.1196     0.9715     0.9218     0.0498
 23 H      0.8855     1.0000     0.1145     0.9708     0.9187     0.0521
 24 H      0.9080     1.0000     0.0920     0.9830     0.9292     0.0539
 25 H      0.8811     1.0000     0.1189     0.9752     0.9248     0.0504
 26 H      0.8811     1.0000     0.1189     0.9720     0.9210     0.0510
 27 H      0.8822     1.0000     0.1178     0.9717     0.9195     0.0522
 28 H      0.9050     1.0000     0.0950     0.9982     0.9444     0.0538
 29 H      0.8833     1.0000     0.1167     0.9768     0.9244     0.0524
 30 C      6.2775     6.0000    -0.2775     3.9948     3.6615     0.3333
 31 C      6.2198     6.0000    -0.2198     3.9758     3.6607     0.3151
 32 C      6.1676     6.0000    -0.1676     3.9579     3.6429     0.3150
 33 C      6.2494     6.0000    -0.2494     3.9998     3.6745     0.3252
 34 C      6.1883     6.0000    -0.1883     3.9774     3.6613     0.3161
 35 H      0.8911     1.0000     0.1089     0.9725     0.9162     0.0563
 36 H      0.8730     1.0000     0.1270     0.9705     0.9178     0.0526
 37 H      0.8976     1.0000     0.1024     0.9892     0.9378     0.0515
 38 H      0.8888     1.0000     0.1112     0.9785     0.9275     0.0511
 39 H      0.9232     1.0000     0.0768     1.0052     0.9517     0.0536
 40 H      0.8872     1.0000     0.1128     0.9819     0.9316     0.0502
 41 H      0.8822     1.0000     0.1178     0.9727     0.9207     0.0520
 42 H      0.8825     1.0000     0.1175     0.9748     0.9230     0.0518
 43 H      0.8909     1.0000     0.1091     0.9761     0.9223     0.0538
 44 H      0.8843     1.0000     0.1157     0.9796     0.9301     0.0495
 45 C      6.1752     6.0000    -0.1752     3.9671     3.6478     0.3194
 46 C      6.2299     6.0000    -0.2299     4.0103     3.6937     0.3166
 47 C      6.2159     6.0000    -0.2159     3.9988     3.6873     0.3115
 48 C      6.2199     6.0000    -0.2199     3.9912     3.6726     0.3186
 49 C      6.1790     6.0000    -0.1790     3.9424     3.6187     0.3236
 50 H      0.8999     1.0000     0.1001     0.9966     0.9474     0.0493
 51 H      0.9184     1.0000     0.0816     0.9933     0.9374     0.0559
 52 H      0.8876     1.0000     0.1124     0.9752     0.9245     0.0507
 53 H      0.8802     1.0000     0.1198     0.9734     0.9237     0.0497
 54 H      0.8880     1.0000     0.1120     0.9766     0.9246     0.0521
 55 H      0.8894     1.0000     0.1106     0.9862     0.9385     0.0476
 56 H      0.8904     1.0000     0.1096     0.9769     0.9264     0.0505
 57 H      0.8831     1.0000     0.1169     0.9735     0.9230     0.0505
 58 H      0.9540     1.0000     0.0460     1.0330     0.9774     0.0556
 59 H      0.9071     1.0000     0.0929     0.9924     0.9384     0.0540
 60 C      6.2322     6.0000    -0.2322     3.9862     3.6710     0.3152
 61 C      6.2202     6.0000    -0.2202     3.9754     3.6551     0.3203
 62 C      6.2262     6.0000    -0.2262     3.9875     3.6714     0.3161
 63 C      6.2396     6.0000    -0.2396     3.9897     3.6722     0.3175
 64 C      6.1837     6.0000    -0.1837     3.9834     3.6755     0.3080
 65 H      0.8944     1.0000     0.1056     0.9756     0.9247     0.0509
 66 H      0.8869     1.0000     0.1131     0.9807     0.9320     0.0486
 67 H      0.8871     1.0000     0.1129     0.9763     0.9256     0.0507
 68 H      0.8923     1.0000     0.1077     0.9772     0.9248     0.0525
 69 H      0.8930     1.0000     0.1070     0.9766     0.9232     0.0535
 70 H      0.8852     1.0000     0.1148     0.9808     0.9315     0.0494
 71 H      0.8885     1.0000     0.1115     0.9752     0.9207     0.0545
 72 H      0.8893     1.0000     0.1107     0.9845     0.9360     0.0485
 73 H      0.8852     1.0000     0.1148     0.9782     0.9301     0.0481
 74 H      0.8962     1.0000     0.1038     0.9779     0.9257     0.0522
 75 C      6.2413     6.0000    -0.2413     4.0148     3.6955     0.3193
 76 C      6.1864     6.0000    -0.1864     3.9645     3.6453     0.3192
 77 C      6.2564     6.0000    -0.2564     3.9516     3.6187     0.3329
 78 C      6.2312     6.0000    -0.2312     3.9480     3.6262     0.3218
 79 C      6.2081     6.0000    -0.2081     3.9719     3.6586     0.3133
 80 H      0.8716     1.0000     0.1284     0.9753     0.9283     0.0470
 81 H      0.8855     1.0000     0.1145     0.9768     0.9241     0.0528
 82 H      0.9162     1.0000     0.0838     1.0010     0.9453     0.0557
 83 H      0.8821     1.0000     0.1179     0.9865     0.9377     0.0488
 84 H      0.8851     1.0000     0.1149     0.9703     0.9134     0.0569
 85 H      0.8775     1.0000     0.1225     0.9700     0.9191     0.0509
 86 H      0.8873     1.0000     0.1127     0.9779     0.9256     0.0523
 87 H      0.8869     1.0000     0.1131     0.9727     0.9200     0.0527
 88 H      0.8866     1.0000     0.1134     0.9822     0.9326     0.0496
 89 H      0.8865     1.0000     0.1135     0.9832     0.9358     0.0474

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9031 B(  0-C ,  4-C ) :   0.9141 B(  0-C ,  5-H ) :   0.9461 
B(  0-C ,  6-H ) :   0.9278 B(  1-C ,  2-C ) :   0.8756 B(  1-C ,  7-H ) :   0.9360 
B(  1-C ,  8-H ) :   0.9549 B(  2-C ,  3-C ) :   0.9268 B(  2-C ,  9-H ) :   0.9379 
B(  2-C , 10-H ) :   0.9408 B(  3-C ,  4-C ) :   0.9040 B(  3-C , 11-H ) :   0.9279 
B(  3-C , 12-H ) :   0.9316 B(  4-C , 13-H ) :   0.9322 B(  4-C , 14-H ) :   0.9477 
B( 15-C , 16-C ) :   0.9066 B( 15-C , 19-C ) :   0.9209 B( 15-C , 20-H ) :   0.9399 
B( 15-C , 21-H ) :   0.9319 B( 16-C , 17-C ) :   0.8953 B( 16-C , 22-H ) :   0.9433 
B( 16-C , 23-H ) :   0.9283 B( 17-C , 18-C ) :   0.9021 B( 17-C , 24-H ) :   0.9440 
B( 17-C , 25-H ) :   0.9381 B( 18-C , 19-C ) :   0.9157 B( 18-C , 26-H ) :   0.9419 
B( 18-C , 27-H ) :   0.9319 B( 19-C , 28-H ) :   0.9395 B( 19-C , 29-H ) :   0.9265 
B( 30-C , 31-C ) :   0.9034 B( 30-C , 34-C ) :   0.9117 B( 30-C , 35-H ) :   0.9347 
B( 30-C , 36-H ) :   0.9340 B( 31-C , 32-C ) :   0.9122 B( 31-C , 37-H ) :   0.9483 
B( 31-C , 38-H ) :   0.9335 B( 32-C , 33-C ) :   0.9028 B( 32-C , 39-H ) :   0.9461 
B( 32-C , 40-H ) :   0.9348 B( 33-C , 34-C ) :   0.9248 B( 33-C , 41-H ) :   0.9355 
B( 33-C , 42-H ) :   0.9357 B( 34-C , 43-H ) :   0.9326 B( 34-C , 44-H ) :   0.9371 
B( 45-C , 46-C ) :   0.9236 B( 45-C , 49-C ) :   0.8868 B( 45-C , 50-H ) :   0.9408 
B( 45-C , 51-H ) :   0.9301 B( 46-C , 47-C ) :   0.9159 B( 46-C , 52-H ) :   0.9451 
B( 46-C , 53-H ) :   0.9389 B( 47-C , 48-C ) :   0.9304 B( 47-C , 54-H ) :   0.9343 
B( 47-C , 55-H ) :   0.9475 B( 48-C , 49-C ) :   0.9015 B( 48-C , 56-H ) :   0.9402 
B( 48-C , 57-H ) :   0.9350 B( 49-C , 58-H ) :   0.9594 B( 49-C , 59-H ) :   0.9305 
B( 60-C , 61-C ) :   0.9054 B( 60-C , 64-C ) :   0.9189 B( 60-C , 65-H ) :   0.9435 
B( 60-C , 66-H ) :   0.9416 B( 61-C , 62-C ) :   0.9204 B( 61-C , 67-H ) :   0.9379 
B( 61-C , 68-H ) :   0.9371 B( 62-C , 63-C ) :   0.9095 B( 62-C , 69-H ) :   0.9336 
B( 62-C , 70-H ) :   0.9390 B( 63-C , 64-C ) :   0.9224 B( 63-C , 71-H ) :   0.9293 
B( 63-C , 72-H ) :   0.9495 B( 64-C , 73-H ) :   0.9399 B( 64-C , 74-H ) :   0.9369 
B( 75-C , 76-C ) :   0.9231 B( 75-C , 79-C ) :   0.9150 B( 75-C , 80-H ) :   0.9338 
B( 75-C , 81-H ) :   0.9404 B( 76-C , 77-C ) :   0.8951 B( 76-C , 82-H ) :   0.9354 
B( 76-C , 83-H ) :   0.9386 B( 77-C , 78-C ) :   0.9009 B( 77-C , 84-H ) :   0.9283 
B( 77-C , 85-H ) :   0.9332 B( 78-C , 79-C ) :   0.8921 B( 78-C , 86-H ) :   0.9386 
B( 78-C , 87-H ) :   0.9323 B( 79-C , 88-H ) :   0.9429 B( 79-C , 89-H ) :   0.9461 



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

Total time                : 1773.370 sec
Integral trafo            :   19.298 sec (  1.1%)
FC preparation            :   39.116 sec (  2.2%)
I/O of integrals          :    0.572 sec (  0.0%)
K(i,j) Operators          :  100.174 sec (  5.6%)
T(i,j) pair energies      :    8.102 sec (  0.5%)
V-calculation             :    0.139 sec (  0.0%)
V**(-1/2)                 :    0.998 sec (  0.1%)
Gamma(ia|P)               :   92.169 sec (  5.2%)
Gamma-Trafo               :    6.656 sec (  0.4%)
D(virtual)                :    2.762 sec (  0.2%)
D(internal)               :  248.713 sec ( 14.0%)
W(virtual)                :    5.519 sec (  0.3%)
W(internal)               :  565.347 sec ( 31.9%)
L(virtual)                :   87.803 sec (  5.0%)
L(internal)               :    3.233 sec (  0.2%)
G(D)                      :   23.175 sec (  1.3%)
G(Z)                      :   24.012 sec (  1.4%)
Z-Vector Solution         :   60.621 sec (  3.4%)
3-Index Derivative        :  123.422 sec (  7.0%)
2-Index Derivative        :    1.201 sec (  0.1%)
Separable Gradient (RIJ)  :   25.952 sec (  1.5%)
Separable Gradient (COSX) :  178.674 sec ( 10.1%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.269088367 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.01384454  -0.02281823   0.01425280
  1:  -0.02212092  -0.05344471  -0.07337253
  2:   0.01185158   0.01140178   0.05371196
  3:  -0.00878619  -0.00252231  -0.01356784
  4:  -0.03473273   0.02025120  -0.04593845
  5:  -0.00608408  -0.00748365   0.01796621
  6:   0.01051431   0.00098741  -0.00130983
  7:  -0.00483768  -0.00848646  -0.00541519
  8:   0.03908090   0.03988195   0.03481056
  9:   0.00542423   0.00393019  -0.01373335
 10:   0.01128974   0.00591565  -0.00998658
 11:   0.00147898  -0.00365253   0.01571178
 12:  -0.00583007   0.02076695  -0.02190570
 13:   0.00780660   0.00559242   0.00318301
 14:   0.00943858  -0.01081678   0.04744724
 15:   0.01057962  -0.01557843   0.00793048
 16:  -0.00001077   0.01206560   0.02442779
 17:   0.00069999   0.00694385  -0.00647455
 18:   0.01498561  -0.00195146   0.01641683
 19:   0.00439442   0.00467283  -0.00896993
 20:  -0.00612720   0.01301294  -0.00197003
 21:  -0.00904131   0.00461221   0.01772545
 22:   0.00413435  -0.00814449  -0.00474031
 23:  -0.01987938  -0.00826375  -0.00585362
 24:  -0.00861712  -0.01865527  -0.00554963
 25:  -0.00449484   0.00979699   0.00554685
 26:   0.00542515  -0.00815148  -0.00574879
 27:   0.00171390   0.00749415  -0.01661900
 28:   0.00362169   0.02037272   0.00580088
 29:   0.00410604  -0.01811185  -0.02136264
 30:   0.02652551  -0.02986839   0.01602803
 31:   0.03672213  -0.00782898  -0.01068272
 32:   0.01909796   0.00063895   0.02244955
 33:  -0.02775437   0.00705302  -0.00722874
 34:  -0.01184599   0.03132507  -0.01416956
 35:  -0.02863228   0.01988330  -0.00949902
 36:  -0.02808663  -0.00388819   0.00310209
 37:   0.00448156  -0.00396598  -0.02013742
 38:  -0.00492835   0.00492068   0.00010607
 39:  -0.00552356  -0.00141519   0.00829575
 40:  -0.00794549   0.00526189   0.00322147
 41:   0.01324490   0.00477825  -0.00509235
 42:   0.01403139  -0.00880538  -0.00999770
 43:  -0.01104551  -0.01953190   0.02020012
 44:   0.01049109   0.00162781   0.00195471
 45:  -0.05175819   0.01189253   0.02880937
 46:  -0.00711730  -0.00168566  -0.01701997
 47:  -0.00633930   0.03424739   0.02427263
 48:   0.00095112   0.01389990   0.00863348
 49:   0.01683779  -0.02666575   0.00454968
 50:   0.02569254   0.00365463   0.00408759
 51:   0.02043441  -0.02472126  -0.00944159
 52:  -0.00203912   0.00619162   0.00061767
 53:   0.00442479  -0.01009216  -0.00421609
 54:   0.00746217  -0.01339251   0.00850748
 55:   0.00949491  -0.02575487  -0.03684011
 56:  -0.01299964  -0.00468189  -0.00082929
 57:   0.00190222   0.00785465  -0.00714357
 58:  -0.00851106   0.01073687   0.00623840
 59:   0.00432981   0.01680857  -0.01015501
 60:  -0.02959374   0.00956814   0.02529385
 61:   0.01817205  -0.01647435   0.01396301
 62:  -0.00518204  -0.00185552  -0.04630392
 63:  -0.02692054   0.01662544  -0.04570918
 64:   0.01959738  -0.01553594   0.03636265
 65:   0.00657217   0.00403459   0.00656271
 66:   0.00075675  -0.01756645  -0.02091118
 67:  -0.00056031   0.00421664  -0.00048009
 68:   0.00086106   0.00399418  -0.01289681
 69:   0.01300327   0.00265816   0.01910397
 70:  -0.00347626   0.00058352   0.00811528
 71:   0.00180567  -0.01404422   0.02956420
 72:   0.01296053   0.02027558   0.02102015
 73:  -0.00144139   0.00096328  -0.02130923
 74:  -0.00672439   0.00352623  -0.01195262
 75:   0.01018051  -0.04157119  -0.02343452
 76:  -0.01278582  -0.04154318  -0.01652615
 77:   0.01427799  -0.04699095   0.02380126
 78:  -0.02811403  -0.01653493  -0.00103044
 79:   0.01012856  -0.01770271   0.02855907
 80:  -0.00429587   0.02258434   0.00425114
 81:   0.00064633   0.00904761   0.01505522
 82:  -0.01561479   0.02226279  -0.00021001
 83:   0.01424323   0.01968410   0.01726724
 84:   0.00151952   0.03661129  -0.00695370
 85:   0.00437719   0.00442094  -0.01252080
 86:   0.00127004   0.01047573   0.00554420
 87:   0.02159287  -0.00266343  -0.00605097
 88:   0.00142388  -0.00465496  -0.00554760
 89:  -0.02230959   0.04822896  -0.02359874

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.294600
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.6 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.269088367039
-------------------------   --------------------


                            ***************************************
                            *     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  = (44.152244, 38.095148 36.157145)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.20069      -0.73523       0.54905
Nuclear contribution   :      0.23297       0.69890      -0.60250
                        -----------------------------------------
Total Dipole Moment    :      0.03228      -0.03632      -0.05346
                        -----------------------------------------
Magnitude (a.u.)       :      0.07224
Magnitude (Debye)      :      0.18362



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003781     0.002297     0.001543 
Rotational constants in MHz :   113.345596    68.867297    46.255097 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.035184    -0.049357    -0.039305 
x,y,z [Debye]:     0.089431    -0.125456    -0.099904 

 

                         *** 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  = (44.152244, 38.095148 36.157145)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.20010      -0.73357       0.54915
Nuclear contribution   :      0.23297       0.69890      -0.60250
                        -----------------------------------------
Total Dipole Moment    :      0.03287      -0.03466      -0.05335
                        -----------------------------------------
Magnitude (a.u.)       :      0.07161
Magnitude (Debye)      :      0.18202



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003781     0.002297     0.001543 
Rotational constants in MHz :   113.345596    68.867297    46.255097 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.034397    -0.048158    -0.040323 
x,y,z [Debye]:     0.087431    -0.122407    -0.102492 

 

                           *** 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  = (44.152244, 38.095148 36.157145)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.19457      -0.70440       0.54229
Nuclear contribution   :      0.23297       0.69890      -0.60250
                        -----------------------------------------
Total Dipole Moment    :      0.03840      -0.00549      -0.06021
                        -----------------------------------------
Magnitude (a.u.)       :      0.07163
Magnitude (Debye)      :      0.18207



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003781     0.002297     0.001543 
Rotational constants in MHz :   113.345596    68.867297    46.255097 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.015466    -0.035246    -0.060409 
x,y,z [Debye]:     0.039310    -0.089589    -0.153547 

 

Timings for individual modules:

Sum of individual times         ...     2034.527 sec (=  33.909 min)
GTO integral calculation        ...        5.645 sec (=   0.094 min)   0.3 %
SCF iterations                  ...      251.849 sec (=   4.197 min)  12.4 %
MP2 module                      ...     1777.033 sec (=  29.617 min)  87.3 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 1 seconds 36 msec
