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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

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

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

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


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

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


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

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  20.32  20.66  16.96  #1
| 14>   C  21.66  20.98  17.55  #2
| 15>   C  22.76  20.57  16.57  #3
| 16>   C  22.03  20.06  15.34  #4
| 17>   C  20.53  20.24  15.55  #5
| 18>   H  19.68  21.54  16.87  #6
| 19>   H  19.75  19.97  17.61  #7
| 20>   H  21.88  20.4  18.45  #8
| 21>   H  21.86  22.02  17.88  #9
| 22>   H  23.45  19.86  17.02  #10
| 23>   H  23.34  21.49  16.27  #11
| 24>   H  22.31  19.08  15.08  #12
| 25>   H  22.15  20.73  14.52  #13
| 26>   H  20.01  19.3  15.41  #14
| 27>   H  20.12  20.88  14.8  #15
| 28>   C  16.42  21.46  13.58  #16
| 29>   C  16.6  21.2  15.06  #17
| 30>   C  16.26  22.52  15.75  #18
| 31>   C  15.54  23.42  14.76  #19
| 32>   C  15.63  22.71  13.36  #20
| 33>   H  15.87  20.72  13.1  #21
| 34>   H  17.33  21.51  12.98  #22
| 35>   H  17.68  20.98  15.22  #23
| 36>   H  15.94  20.35  15.41  #24
| 37>   H  16.97  22.91  16.45  #25
| 38>   H  15.46  22.17  16.43  #26
| 39>   H  15.95  24.37  14.57  #27
| 40>   H  14.47  23.46  14.92  #28
| 41>   H  16.09  23.35  12.56  #29
| 42>   H  14.66  22.47  12.95  #30
| 43>   C  16.91  19.18  19.2  #31
| 44>   C  16.07  19.19  17.95  #32
| 45>   C  16.56  17.97  17.19  #33
| 46>   C  17.74  17.32  17.88  #34
| 47>   C  17.88  18.03  19.22  #35
| 48>   H  16.18  19.04  20.01  #36
| 49>   H  17.39  20.16  19.31  #37
| 50>   H  16.17  20.04  17.31  #38
| 51>   H  15.05  18.95  18.28  #39
| 52>   H  16.9  18.33  16.2  #40
| 53>   H  15.75  17.33  17.05  #41
| 54>   H  18.69  17.35  17.33  #42
| 55>   H  17.52  16.24  17.98  #43
| 56>   H  18.93  18.42  19.22  #44
| 57>   H  17.77  17.45  20.16  #45
| 58>   C  23.26  24.57  15.45  #46
| 59>   C  23.24  25.51  14.21  #47
| 60>   C  22.32  26.64  14.66  #48
| 61>   C  21.76  26.32  16.01  #49
| 62>   C  22.22  24.87  16.49  #50
| 63>   H  24.29  24.56  15.87  #51
| 64>   H  23.12  23.54  15.06  #52
| 65>   H  22.85  24.78  13.42  #53
| 66>   H  24.26  25.87  13.84  #54
| 67>   H  21.49  26.64  13.99  #55
| 68>   H  22.77  27.64  14.67  #56
| 69>   H  20.69  26.39  15.87  #57
| 70>   H  22.09  26.96  16.84  #58
| 71>   H  21.4  24.07  16.6  #59
| 72>   H  22.72  24.91  17.44  #60
| 73>   C  25.02  18.17  11.92  #61
| 74>   C  26.13  17.16  12.36  #62
| 75>   C  25.58  16.39  13.61  #63
| 76>   C  24.07  16.83  13.8  #64
| 77>   C  23.82  17.99  12.75  #65
| 78>   H  24.8  18.11  10.77  #66
| 79>   H  25.42  19.2  12.07  #67
| 80>   H  27.18  17.57  12.47  #68
| 81>   H  26.32  16.49  11.53  #69
| 82>   H  26.15  16.56  14.57  #70
| 83>   H  25.61  15.31  13.55  #71
| 84>   H  23.83  17.05  14.77  #72
| 85>   H  23.38  15.99  13.53  #73
| 86>   H  23.63  18.94  13.28  #74
| 87>   H  23  17.71  12.12  #75
| 88>   C  25.99  21.06  19.36  #76
| 89>   C  25.72  22.61  19.34  #77
| 90>   C  24.44  22.83  20.12  #78
| 91>   C  24.36  21.6  21.1  #79
| 92>   C  25.11  20.45  20.4  #80
| 93>   H  27.08  20.75  19.46  #81
| 94>   H  25.58  20.66  18.47  #82
| 95>   H  25.66  23  18.28  #83
| 96>   H  26.54  23.16  19.88  #84
| 97>   H  23.63  22.83  19.36  #85
| 98>   H  24.37  23.82  20.59  #86
| 99>   H  23.33  21.3  21.38  #87
|100>   H  24.82  21.89  22.06  #88
|101>   H  24.38  19.8  19.94  #89
|102>   H  25.61  19.93  21.15  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     20.320000   20.660000   16.960000
  C     21.660000   20.980000   17.550000
  C     22.760000   20.570000   16.570000
  C     22.030000   20.060000   15.340000
  C     20.530000   20.240000   15.550000
  H     19.680000   21.540000   16.870000
  H     19.750000   19.970000   17.610000
  H     21.880000   20.400000   18.450000
  H     21.860000   22.020000   17.880000
  H     23.450000   19.860000   17.020000
  H     23.340000   21.490000   16.270000
  H     22.310000   19.080000   15.080000
  H     22.150000   20.730000   14.520000
  H     20.010000   19.300000   15.410000
  H     20.120000   20.880000   14.800000
  C     16.420000   21.460000   13.580000
  C     16.600000   21.200000   15.060000
  C     16.260000   22.520000   15.750000
  C     15.540000   23.420000   14.760000
  C     15.630000   22.710000   13.360000
  H     15.870000   20.720000   13.100000
  H     17.330000   21.510000   12.980000
  H     17.680000   20.980000   15.220000
  H     15.940000   20.350000   15.410000
  H     16.970000   22.910000   16.450000
  H     15.460000   22.170000   16.430000
  H     15.950000   24.370000   14.570000
  H     14.470000   23.460000   14.920000
  H     16.090000   23.350000   12.560000
  H     14.660000   22.470000   12.950000
  C     16.910000   19.180000   19.200000
  C     16.070000   19.190000   17.950000
  C     16.560000   17.970000   17.190000
  C     17.740000   17.320000   17.880000
  C     17.880000   18.030000   19.220000
  H     16.180000   19.040000   20.010000
  H     17.390000   20.160000   19.310000
  H     16.170000   20.040000   17.310000
  H     15.050000   18.950000   18.280000
  H     16.900000   18.330000   16.200000
  H     15.750000   17.330000   17.050000
  H     18.690000   17.350000   17.330000
  H     17.520000   16.240000   17.980000
  H     18.930000   18.420000   19.220000
  H     17.770000   17.450000   20.160000
  C     23.260000   24.570000   15.450000
  C     23.240000   25.510000   14.210000
  C     22.320000   26.640000   14.660000
  C     21.760000   26.320000   16.010000
  C     22.220000   24.870000   16.490000
  H     24.290000   24.560000   15.870000
  H     23.120000   23.540000   15.060000
  H     22.850000   24.780000   13.420000
  H     24.260000   25.870000   13.840000
  H     21.490000   26.640000   13.990000
  H     22.770000   27.640000   14.670000
  H     20.690000   26.390000   15.870000
  H     22.090000   26.960000   16.840000
  H     21.400000   24.070000   16.600000
  H     22.720000   24.910000   17.440000
  C     25.020000   18.170000   11.920000
  C     26.130000   17.160000   12.360000
  C     25.580000   16.390000   13.610000
  C     24.070000   16.830000   13.800000
  C     23.820000   17.990000   12.750000
  H     24.800000   18.110000   10.770000
  H     25.420000   19.200000   12.070000
  H     27.180000   17.570000   12.470000
  H     26.320000   16.490000   11.530000
  H     26.150000   16.560000   14.570000
  H     25.610000   15.310000   13.550000
  H     23.830000   17.050000   14.770000
  H     23.380000   15.990000   13.530000
  H     23.630000   18.940000   13.280000
  H     23.000000   17.710000   12.120000
  C     25.990000   21.060000   19.360000
  C     25.720000   22.610000   19.340000
  C     24.440000   22.830000   20.120000
  C     24.360000   21.600000   21.100000
  C     25.110000   20.450000   20.400000
  H     27.080000   20.750000   19.460000
  H     25.580000   20.660000   18.470000
  H     25.660000   23.000000   18.280000
  H     26.540000   23.160000   19.880000
  H     23.630000   22.830000   19.360000
  H     24.370000   23.820000   20.590000
  H     23.330000   21.300000   21.380000
  H     24.820000   21.890000   22.060000
  H     24.380000   19.800000   19.940000
  H     25.610000   19.930000   21.150000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   38.399235   39.041742   32.049755
   1 C     6.0000    0    12.011   40.931468   39.646454   33.164694
   2 C     6.0000    0    12.011   43.010167   38.871667   31.312762
   3 C     6.0000    0    12.011   41.630667   37.907906   28.988399
   4 C     6.0000    0    12.011   38.796078   38.248057   29.385241
   5 H     1.0000    0     1.008   37.189810   40.704701   31.879680
   6 H     1.0000    0     1.008   37.322091   37.737831   33.278077
   7 H     1.0000    0     1.008   41.347208   38.550413   34.865447
   8 H     1.0000    0     1.008   41.309413   41.611769   33.788303
   9 H     1.0000    0     1.008   44.314078   37.529961   32.163139
  10 H     1.0000    0     1.008   44.106208   40.610215   30.745844
  11 H     1.0000    0     1.008   42.159790   36.055975   28.497070
  12 H     1.0000    0     1.008   41.857434   39.174023   27.438823
  13 H     1.0000    0     1.008   37.813420   36.471714   29.120680
  14 H     1.0000    0     1.008   38.021290   39.457482   27.967947
  15 C     6.0000    0    12.011   31.029303   40.553523   25.662481
  16 C     6.0000    0    12.011   31.369454   40.062194   28.459276
  17 C     6.0000    0    12.011   30.726947   42.556633   29.763187
  18 C     6.0000    0    12.011   29.366344   44.257386   27.892358
  19 C     6.0000    0    12.011   29.536419   42.915681   25.246741
  20 H     1.0000    0     1.008   29.989954   39.155125   24.755412
  21 H     1.0000    0     1.008   32.748954   40.648009   24.528645
  22 H     1.0000    0     1.008   33.410358   39.646454   28.761632
  23 H     1.0000    0     1.008   30.122235   38.455927   29.120680
  24 H     1.0000    0     1.008   32.068652   43.293626   31.085995
  25 H     1.0000    0     1.008   29.215166   41.895228   31.048200
  26 H     1.0000    0     1.008   30.141132   46.052626   27.533310
  27 H     1.0000    0     1.008   27.344337   44.332975   28.194714
  28 H     1.0000    0     1.008   30.405693   44.125105   23.734960
  29 H     1.0000    0     1.008   27.703385   42.462146   24.471953
  30 C     6.0000    0    12.011   31.955269   36.244947   36.282742
  31 C     6.0000    0    12.011   30.367899   36.263845   33.920584
  32 C     6.0000    0    12.011   31.293865   33.958379   32.484392
  33 C     6.0000    0    12.011   33.523742   32.730057   33.788303
  34 C     6.0000    0    12.011   33.788303   34.071762   36.320536
  35 H     1.0000    0     1.008   30.575769   35.980386   37.813420
  36 H     1.0000    0     1.008   32.862337   38.096879   36.490612
  37 H     1.0000    0     1.008   30.556872   37.870112   32.711159
  38 H     1.0000    0     1.008   28.440378   35.810310   34.544194
  39 H     1.0000    0     1.008   31.936372   34.638680   30.613563
  40 H     1.0000    0     1.008   29.763187   32.748954   32.219831
  41 H     1.0000    0     1.008   35.318981   32.786748   32.748954
  42 H     1.0000    0     1.008   33.108002   30.689152   33.977276
  43 H     1.0000    0     1.008   35.772516   34.808755   36.320536
  44 H     1.0000    0     1.008   33.580433   32.975721   38.096879
  45 C     6.0000    0    12.011   43.955030   46.430571   29.196269
  46 C     6.0000    0    12.011   43.917235   48.206914   26.853008
  47 C     6.0000    0    12.011   42.178687   50.342304   27.703385
  48 C     6.0000    0    12.011   41.120441   49.737592   30.254515
  49 C     6.0000    0    12.011   41.989715   46.997489   31.161584
  50 H     1.0000    0     1.008   45.901448   46.411674   29.989954
  51 H     1.0000    0     1.008   43.690468   44.484153   28.459276
  52 H     1.0000    0     1.008   43.180242   46.827414   25.360125
  53 H     1.0000    0     1.008   45.844756   48.887215   26.153810
  54 H     1.0000    0     1.008   40.610215   50.342304   26.437269
  55 H     1.0000    0     1.008   43.029064   52.232030   27.722282
  56 H     1.0000    0     1.008   39.098434   49.869873   29.989954
  57 H     1.0000    0     1.008   41.744050   50.947017   31.822988
  58 H     1.0000    0     1.008   40.440139   45.485708   31.369454
  59 H     1.0000    0     1.008   42.934578   47.073078   32.956824
  60 C     6.0000    0    12.011   47.280948   34.336324   22.525536
  61 C     6.0000    0    12.011   49.378544   32.427700   23.357015
  62 C     6.0000    0    12.011   48.339195   30.972611   25.719173
  63 C     6.0000    0    12.011   45.485708   31.804091   26.078221
  64 C     6.0000    0    12.011   45.013277   33.996173   24.094008
  65 H     1.0000    0     1.008   46.865208   34.222940   20.352350
  66 H     1.0000    0     1.008   48.036838   36.282742   22.808994
  67 H     1.0000    0     1.008   51.362756   33.202488   23.564885
  68 H     1.0000    0     1.008   49.737592   31.161584   21.788542
  69 H     1.0000    0     1.008   49.416338   31.293865   27.533310
  70 H     1.0000    0     1.008   48.395886   28.931707   25.605789
  71 H     1.0000    0     1.008   45.032174   32.219831   27.911255
  72 H     1.0000    0     1.008   44.181797   30.216721   25.567995
  73 H     1.0000    0     1.008   44.654229   35.791413   25.095563
  74 H     1.0000    0     1.008   43.463701   33.467050   22.903481
  75 C     6.0000    0    12.011   49.113982   39.797632   36.585098
  76 C     6.0000    0    12.011   48.603756   42.726708   36.547303
  77 C     6.0000    0    12.011   46.184907   43.142448   38.021290
  78 C     6.0000    0    12.011   46.033729   40.818084   39.873221
  79 C     6.0000    0    12.011   47.451023   38.644899   38.550413
  80 H     1.0000    0     1.008   51.173784   39.211817   36.774071
  81 H     1.0000    0     1.008   48.339195   39.041742   34.903242
  82 H     1.0000    0     1.008   48.490373   43.463701   34.544194
  83 H     1.0000    0     1.008   50.153332   43.766057   37.567756
  84 H     1.0000    0     1.008   44.654229   43.142448   36.585098
  85 H     1.0000    0     1.008   46.052626   45.013277   38.909461
  86 H     1.0000    0     1.008   44.087311   40.251167   40.402345
  87 H     1.0000    0     1.008   46.903003   41.366105   41.687359
  88 H     1.0000    0     1.008   46.071523   37.416577   37.681139
  89 H     1.0000    0     1.008   48.395886   37.662242   39.967708

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.498699436178     0.00000000     0.00000000
 C      2   1   0     1.529215485143   109.48859528     0.00000000
 C      3   2   1     1.518519015357   105.26800402     2.90387678
 C      1   2   3     1.486135929180   107.90901565   351.87532599
 H      1   2   3     1.091833320613   112.61009059   238.34971824
 H      1   2   3     1.106119342567   111.26008010   121.50052305
 H      2   1   3     1.093069073755   113.00422886   244.68836798
 H      2   1   3     1.109279045146   118.58768809   124.76084548
 H      3   2   1     1.087520114757   111.48478873   237.71085300
 H      3   2   1     1.128184382094   108.75844309   118.19970796
 H      4   3   2     1.051855503384   112.65360922   235.96728396
 H      4   3   2     1.065692263273   110.97582427   110.21616944
 H      5   1   2     1.083328205116   107.45790566   129.14806797
 H      5   1   2     1.067801479677   116.27950813   245.36142187
 C     15   5   1     3.938883090420   131.79636294   285.22740215
 C     16  15   5     1.513406752991    63.90145112    35.90198761
 C     17  16  15     1.527776161615   105.47186016   111.25371048
 C     18  17  16     1.519374871452   108.84266298    14.89018668
 C     16  15   5     1.494991638773   131.68861573   130.84834486
 H     16  15   5     1.039471019317   122.35915410   293.97638613
 H     16  15   5     1.091146186356    52.67445347   212.93099006
 H     17  16  15     1.113732463386   106.84361512   355.63114580
 H     17  16  15     1.131635983875   111.23131249   233.25717072
 H     18  17  16     1.070607304290   117.54509502   231.46727424
 H     18  17  16     1.106752004742    99.50433120   123.53780789
 H     19  18  17     1.051998098858   117.89880706   236.56912078
 H     19  18  17     1.082635672791   113.19974825   102.70990318
 H     20  16  15     1.123031611309   111.40000082    62.32945329
 H     20  16  15     1.080092588624   110.15980886   175.92349573
 C      7   1   2     3.349298434001   149.66194891   130.97629027
 C     31   7   1     1.506054447887    94.43659169    57.41329900
 C     32  31   7     1.518584867566   103.30153950    69.51884636
 C     33  32  31     1.513604968279   111.61747762   354.65670679
 C     31   7   1     1.504592968214    68.89564960   169.37329497
 H     31   7   1     1.099363452185   160.53747933   255.95533806
 H     31   7   1     1.096767979110    57.70722713   308.00340258
 H     32  31   7     1.068690787833   116.75253650   311.16952811
 H     32  31   7     1.098590005416   105.49081444   180.50415329
 H     33  32  31     1.106932698948   106.58456688   237.03649579
 H     33  32  31     1.041777327455   108.05433716   120.51510062
 H     34  33  32     1.098134782256   115.74579699   245.45720119
 H     34  33  32     1.106706826581   107.77573921   129.42025655
 H     35  31   7     1.120089282156   109.76864888    30.65909299
 H     35  31   7     1.110000000000   110.28841939   147.03298113
 C     11   3   2     3.188291078305   147.48629623   318.87974850
 C     46  11   3     1.556149093114   142.07357252   264.31868252
 C     47  46  11     1.525057375970   102.72121813   143.39969078
 C     48  47  46     1.496161755961   109.48513723   355.56452540
 C     46  11   3     1.501066287677    91.84878947    41.12879072
 H     46  11   3     1.112384825499    82.58676052   153.52126993
 H     46  11   3     1.110225202380    36.60949985   279.16557231
 H     47  46  11     1.144159079849    99.73942882    21.49476497
 H     47  46  11     1.143197270815   115.89054826   267.86178017
 H     48  47  46     1.066677083282   106.50293183   241.38248056
 H     48  47  46     1.096631205100   115.51906562   120.24645498
 H     49  48  47     1.081387996974   103.86817283   234.86613986
 H     49  48  47     1.098817546274   116.39672614   112.63442649
 H     50  46  11     1.150869236708   114.89442667   319.73485285
 H     50  46  11     1.074290463515   107.31707716    77.11677513
 C     12   4   3     4.261197014924   123.47437550   258.44237635
 C     61  12   4     1.563905367981   112.37494537   131.50305669
 C     62  61  12     1.567769115654   107.00856797    21.83287505
 C     63  62  61     1.584234831078   107.07315834     6.62860214
 C     61  12   4     1.470136048126    24.26712296   220.65875630
 H     61  12   4     1.172390719854   128.24325293   278.88886735
 H     61  12   4     1.115078472575    86.05019522    23.97275204
 H     62  61  12     1.132563464005   116.84334319   251.01706102
 H     62  61  12     1.083466658463   107.95696529   142.11948841
 H     63  62  61     1.129336088151   115.26229914   244.27713851
 H     63  62  61     1.082081327812   115.86568875   127.26743899
 H     64  63  62     1.023181313356   113.38996211   225.40459262
 H     64  63  62     1.120089282156   110.48491751   108.86198752
 H     65  61  12     1.104309739158   107.82254094    18.96881739
 H     65  61  12     1.071307612220   108.95155118   140.79223118
 C     10   3   2     3.656118160016   119.42839657   282.71486907
 C     76  10   3     1.573467508403   101.30166900   357.97050077
 C     77  76  10     1.514991749152   106.34882383    73.64583833
 C     78  77  76     1.574706321826   104.47213539    25.44574590
 C     76  10   3     1.492682149689    84.38893496   105.32497810
 H     76  10   3     1.137629113552   129.23194052   220.70530658
 H     76  10   3     1.058395011326    21.35245600   249.58572793
 H     77  76  10     1.131061448375   111.14203115   310.51570219
 H     77  76  10     1.125388821697   110.50572809   189.80303971
 H     78  77  76     1.110720486891   105.29902135   266.31028047
 H     78  77  76     1.098134782256   113.89924916   152.69522728
 H     79  78  77     1.108738021356   114.56391474   208.79752831
 H     79  78  77     1.103313192163   108.36153683    93.44157184
 H     80  76  10     1.080277742065   110.34025212    13.98417794
 H     80  76  10     1.040624812312   115.03002833   138.21995398

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.832131491438     0.00000000     0.00000000
 C      2   1   0     2.889798466671   109.48859528     0.00000000
 C      3   2   1     2.869585068176   105.26800402     2.90387678
 C      1   2   3     2.808389903931   107.90901565   351.87532599
 H      1   2   3     2.063265959848   112.61009059   238.34971824
 H      1   2   3     2.090262628884   111.26008010   121.50052305
 H      2   1   3     2.065601194856   113.00422886   244.68836798
 H      2   1   3     2.096233601424   118.58768809   124.76084548
 H      3   2   1     2.055115182020   111.48478873   237.71085300
 H      3   2   1     2.131959510724   108.75844309   118.19970796
 H      4   3   2     1.987718833854   112.65360922   235.96728396
 H      4   3   2     2.013866520625   110.97582427   110.21616944
 H      5   1   2     2.047193620822   107.45790566   129.14806797
 H      5   1   2     2.017852361985   116.27950813   245.36142187
 C     15   5   1     7.443410314428   131.79636294   285.22740215
 C     16  15   5     2.859924292381    63.90145112    35.90198761
 C     17  16  15     2.887078539386   105.47186016   111.25371048
 C     18  17  16     2.871202401806   108.84266298    14.89018668
 C     16  15   5     2.825124769782   131.68861573   130.84834486
 H     16  15   5     1.964315550657   122.35915410   293.97638613
 H     16  15   5     2.061967464286    52.67445347   212.93099006
 H     17  16  15     2.104649342257   106.84361512   355.63114580
 H     17  16  15     2.138482092814   111.23131249   233.25717072
 H     18  17  16     2.023154602085   117.54509502   231.46727424
 H     18  17  16     2.091458187130    99.50433120   123.53780789
 H     19  18  17     1.987988300247   117.89880706   236.56912078
 H     19  18  17     2.045884924389   113.19974825   102.70990318
 H     20  16  15     2.122222185111   111.40000082    62.32945329
 H     20  16  15     2.041079191777   110.15980886   175.92349573
 C      7   1   2     6.329256781033   149.66194891   130.97629027
 C     31   7   1     2.846030449280    94.43659169    57.41329900
 C     32  31   7     2.869709510817   103.30153950    69.51884636
 C     33  32  31     2.860298864991   111.61747762   354.65670679
 C     31   7   1     2.843268652949    68.89564960   169.37329497
 H     31   7   1     2.077495846272   160.53747933   255.95533806
 H     31   7   1     2.072591112971    57.70722713   308.00340258
 H     32  31   7     2.019532910850   116.75253650   311.16952811
 H     32  31   7     2.076034243699   105.49081444   180.50415329
 H     33  32  31     2.091799649694   106.58456688   237.03649579
 H     33  32  31     1.968673841419   108.05433716   120.51510062
 H     34  33  32     2.075173996597   115.74579699   245.45720119
 H     34  33  32     2.091372812778   107.77573921   129.42025655
 H     35  31   7     2.116661988815   109.76864888    30.65909299
 H     35  31   7     2.097596008653   110.28841939   147.03298113
 C     11   3   2     6.024996973221   147.48629623   318.87974850
 C     46  11   3     2.940695609536   142.07357252   264.31868252
 C     47  46  11     2.881940779100   102.72121813   143.39969078
 C     48  47  46     2.827335970813   109.48513723   355.56452540
 C     46  11   3     2.836604192571    91.84878947    41.12879072
 H     46  11   3     2.102102675723    82.58676052   153.52126993
 H     46  11   3     2.098021579476    36.60949985   279.16557231
 H     47  46  11     2.162147314553    99.73942882    21.49476497
 H     47  46  11     2.160329758888   115.89054826   267.86178017
 H     48  47  46     2.015727560734   106.50293183   241.38248056
 H     48  47  46     2.072332647552   115.51906562   120.24645498
 H     49  48  47     2.043527158791   103.86817283   234.86613986
 H     49  48  47     2.076464233606   116.39672614   112.63442649
 H     50  46  11     2.174827673332   114.89442667   319.73485285
 H     50  46  11     2.030114764327   107.31707716    77.11677513
 C     12   4   3     8.052495360890   123.47437550   258.44237635
 C     61  12   4     2.955352844854   112.37494537   131.50305669
 C     62  61  12     2.962654269807   107.00856797    21.83287505
 C     63  62  61     2.993769962556   107.07315834     6.62860214
 C     61  12   4     2.778154510564    24.26712296   220.65875630
 H     61  12   4     2.215497382475   128.24325293   278.88886735
 H     61  12   4     2.107192930998    86.05019522    23.97275204
 H     62  61  12     2.140234776255   116.84334319   251.01706102
 H     62  61  12     2.047455259729   107.95696529   142.11948841
 H     63  62  61     2.134135919759   115.26229914   244.27713851
 H     63  62  61     2.044837364195   115.86568875   127.26743899
 H     64  63  62     1.933532467588   113.38996211   225.40459262
 H     64  63  62     2.116661988815   110.48491751   108.86198752
 H     65  61  12     2.086842974031   107.82254094    18.96881739
 H     65  61  12     2.024477992280   108.95155118   140.79223118
 C     10   3   2     6.909062035687   119.42839657   282.71486907
 C     76  10   3     2.973422671505   101.30166900   357.97050077
 C     77  76  10     2.862919501048   106.34882383    73.64583833
 C     78  77  76     2.975763689606   104.47213539    25.44574590
 C     76  10   3     2.820760467905    84.38893496   105.32497810
 H     76  10   3     2.149807466588   129.23194052   220.70530658
 H     76  10   3     2.000076712915    21.35245600   249.58572793
 H     77  76  10     2.137396378065   111.14203115   310.51570219
 H     77  76  10     2.126676667183   110.50572809   189.80303971
 H     78  77  76     2.098957531560   105.29902135   266.31028047
 H     78  77  76     2.075173996597   113.89924916   152.69522728
 H     79  78  77     2.095211214628   114.56391474   208.79752831
 H     79  78  77     2.084959773130   108.36153683    93.44157184
 H     80  76  10     2.041429081073   110.34025212    13.98417794
 H     80  76  10     1.966495903433   115.03002833   138.21995398

---------------------
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 (  0.6 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     79547
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    143731
          la=0 lb=0:  27903 shell pairs
          la=1 lb=0:  25220 shell pairs
          la=1 lb=1:   5785 shell pairs
          la=2 lb=0:   9120 shell pairs
          la=2 lb=1:   4061 shell pairs
          la=2 lb=2:    717 shell pairs
          la=3 lb=0:   4160 shell pairs
          la=3 lb=1:   1832 shell pairs
          la=3 lb=2:    606 shell pairs
          la=3 lb=3:    143 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2901.798582707849 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 115.1 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            ....   2901.7985827078 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 5.379e-05
Time for diagonalization                   ...    0.289 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.283 sec
Total time needed                          ...    0.582 sec

Time for model grid setup =    0.844 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 (   2.8 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                  ...    46888
Total number of batches                      ...      789
Average number of points per batch           ...       59
Average number of grid points per atom       ...      521
UseSFitting                                  ... on

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

Total number of grid points                  ...    95449
Total number of batches                      ...     1529
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1061
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                  ...   205793
Total number of batches                      ...     3263
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2287
UseSFitting                                  ... on

Time for X-Grid setup             =    4.131 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3485712804   0.000000000000 0.03703099  0.00042918  0.2199381 0.7000
  1  -1170.0075383010  -0.658967020601 0.03017429  0.00034370  0.1627268 0.7000
                               ***Turning on DIIS***
  2  -1170.3945143946  -0.386976093578 0.02225873  0.00022857  0.1207648 0.7000
  3  -1174.7917226749  -4.397208280291 0.05598219  0.00049815  0.0891954 0.0000
  4  -1170.9472600330   3.844462641863 0.00541391  0.00009375  0.0076245 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  -1171.21449751  -0.2672374787  0.001018  0.001018  0.002617  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.18397936   0.0305181538  0.000407  0.000530  0.002358  0.000035
  7  -1171.18411058  -0.0001312247  0.000151  0.000301  0.000856  0.000014
  8  -1171.18413084  -0.0000202564  0.000048  0.000048  0.000262  0.000004
  9  -1171.18413208  -0.0000012399  0.000011  0.000012  0.000043  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.628971153 Eh
New exchange energy                            =   -177.628969815 Eh
Exchange energy change after final integration =      0.000001338 Eh
Total energy after final integration           =  -1171.184130740 Eh
Final COS-X integration done in                =    40.435 sec

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

Total Energy       :        -1171.18413074 Eh          -31869.54041 eV

Components:
Nuclear Repulsion  :         2901.79858271 Eh           78961.95378 eV
Electronic Energy  :        -4072.98271345 Eh         -110831.49420 eV
One Electron Energy:        -7356.17946284 Eh         -200171.81972 eV
Two Electron Energy:         3283.19674939 Eh           89340.32553 eV
Max COSX asymmetry :            0.00000561 Eh               0.00015 eV

Virial components:
Potential Energy   :        -2342.23268782 Eh          -63735.39168 eV
Kinetic Energy     :         1171.04855708 Eh           31865.85127 eV
Virial Ratio       :            2.00011577


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

  Last Energy change         ...    3.3106e-10  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.7764e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.1859e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.5264e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.1743e-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     -11.223569      -305.4088 
   1   2.0000     -11.219693      -305.3034 
   2   2.0000     -11.218988      -305.2842 
   3   2.0000     -11.218884      -305.2814 
   4   2.0000     -11.218514      -305.2713 
   5   2.0000     -11.217794      -305.2517 
   6   2.0000     -11.216126      -305.2063 
   7   2.0000     -11.215261      -305.1828 
   8   2.0000     -11.213444      -305.1333 
   9   2.0000     -11.211088      -305.0692 
  10   2.0000     -11.211025      -305.0675 
  11   2.0000     -11.210069      -305.0415 
  12   2.0000     -11.209834      -305.0351 
  13   2.0000     -11.209020      -305.0129 
  14   2.0000     -11.208954      -305.0112 
  15   2.0000     -11.208140      -304.9890 
  16   2.0000     -11.208030      -304.9860 
  17   2.0000     -11.206605      -304.9472 
  18   2.0000     -11.206379      -304.9411 
  19   2.0000     -11.205971      -304.9300 
  20   2.0000     -11.205495      -304.9170 
  21   2.0000     -11.205176      -304.9084 
  22   2.0000     -11.204658      -304.8942 
  23   2.0000     -11.200962      -304.7937 
  24   2.0000     -11.199460      -304.7528 
  25   2.0000     -11.198548      -304.7280 
  26   2.0000     -11.197280      -304.6935 
  27   2.0000     -11.195618      -304.6483 
  28   2.0000     -11.195137      -304.6352 
  29   2.0000     -11.193157      -304.5813 
  30   2.0000      -1.123786       -30.5798 
  31   2.0000      -1.120664       -30.4948 
  32   2.0000      -1.116537       -30.3825 
  33   2.0000      -1.112473       -30.2719 
  34   2.0000      -1.110083       -30.2069 
  35   2.0000      -1.097933       -29.8763 
  36   2.0000      -0.972950       -26.4753 
  37   2.0000      -0.972627       -26.4665 
  38   2.0000      -0.971089       -26.4247 
  39   2.0000      -0.969619       -26.3847 
  40   2.0000      -0.968692       -26.3594 
  41   2.0000      -0.967960       -26.3395 
  42   2.0000      -0.963128       -26.2080 
  43   2.0000      -0.961312       -26.1586 
  44   2.0000      -0.960038       -26.1240 
  45   2.0000      -0.951527       -25.8924 
  46   2.0000      -0.949685       -25.8422 
  47   2.0000      -0.945502       -25.7284 
  48   2.0000      -0.780746       -21.2452 
  49   2.0000      -0.778440       -21.1824 
  50   2.0000      -0.773233       -21.0407 
  51   2.0000      -0.771319       -20.9887 
  52   2.0000      -0.769470       -20.9384 
  53   2.0000      -0.768100       -20.9011 
  54   2.0000      -0.767829       -20.8937 
  55   2.0000      -0.765060       -20.8183 
  56   2.0000      -0.762951       -20.7610 
  57   2.0000      -0.757126       -20.6024 
  58   2.0000      -0.756904       -20.5964 
  59   2.0000      -0.755977       -20.5712 
  60   2.0000      -0.670125       -18.2350 
  61   2.0000      -0.665013       -18.0959 
  62   2.0000      -0.661221       -17.9927 
  63   2.0000      -0.657216       -17.8838 
  64   2.0000      -0.653958       -17.7951 
  65   2.0000      -0.649504       -17.6739 
  66   2.0000      -0.646400       -17.5894 
  67   2.0000      -0.642372       -17.4798 
  68   2.0000      -0.638133       -17.3645 
  69   2.0000      -0.637715       -17.3531 
  70   2.0000      -0.636423       -17.3179 
  71   2.0000      -0.635532       -17.2937 
  72   2.0000      -0.585009       -15.9189 
  73   2.0000      -0.581070       -15.8117 
  74   2.0000      -0.578862       -15.7516 
  75   2.0000      -0.577865       -15.7245 
  76   2.0000      -0.575072       -15.6485 
  77   2.0000      -0.573245       -15.5988 
  78   2.0000      -0.570758       -15.5311 
  79   2.0000      -0.566329       -15.4106 
  80   2.0000      -0.563730       -15.3399 
  81   2.0000      -0.561416       -15.2769 
  82   2.0000      -0.557590       -15.1728 
  83   2.0000      -0.554468       -15.0878 
  84   2.0000      -0.495042       -13.4708 
  85   2.0000      -0.494108       -13.4454 
  86   2.0000      -0.492663       -13.4061 
  87   2.0000      -0.489604       -13.3228 
  88   2.0000      -0.489340       -13.3156 
  89   2.0000      -0.486229       -13.2310 
  90   2.0000      -0.484452       -13.1826 
  91   2.0000      -0.481197       -13.0940 
  92   2.0000      -0.479868       -13.0579 
  93   2.0000      -0.478738       -13.0271 
  94   2.0000      -0.476284       -12.9603 
  95   2.0000      -0.475943       -12.9511 
  96   2.0000      -0.474450       -12.9104 
  97   2.0000      -0.469674       -12.7805 
  98   2.0000      -0.467834       -12.7304 
  99   2.0000      -0.465613       -12.6700 
 100   2.0000      -0.464486       -12.6393 
 101   2.0000      -0.463933       -12.6243 
 102   2.0000      -0.460609       -12.5338 
 103   2.0000      -0.456492       -12.4218 
 104   2.0000      -0.451551       -12.2873 
 105   2.0000      -0.450286       -12.2529 
 106   2.0000      -0.447699       -12.1825 
 107   2.0000      -0.446604       -12.1527 
 108   2.0000      -0.444803       -12.1037 
 109   2.0000      -0.441435       -12.0121 
 110   2.0000      -0.440935       -11.9985 
 111   2.0000      -0.439395       -11.9565 
 112   2.0000      -0.437992       -11.9184 
 113   2.0000      -0.436525       -11.8784 
 114   2.0000      -0.435519       -11.8511 
 115   2.0000      -0.431369       -11.7381 
 116   2.0000      -0.430883       -11.7249 
 117   2.0000      -0.427157       -11.6235 
 118   2.0000      -0.425425       -11.5764 
 119   2.0000      -0.424045       -11.5388 
 120   0.0000       0.104073         2.8320 
 121   0.0000       0.122972         3.3463 
 122   0.0000       0.126006         3.4288 
 123   0.0000       0.129773         3.5313 
 124   0.0000       0.136971         3.7272 
 125   0.0000       0.142053         3.8654 
 126   0.0000       0.145416         3.9570 
 127   0.0000       0.151823         4.1313 
 128   0.0000       0.154399         4.2014 
 129   0.0000       0.155336         4.2269 
 130   0.0000       0.161238         4.3875 
 131   0.0000       0.166168         4.5217 
 132   0.0000       0.168775         4.5926 
 133   0.0000       0.170236         4.6324 
 134   0.0000       0.173302         4.7158 
 135   0.0000       0.175488         4.7753 
 136   0.0000       0.177704         4.8356 
 137   0.0000       0.183397         4.9905 
 138   0.0000       0.185078         5.0362 
 139   0.0000       0.187442         5.1005 
 140   0.0000       0.189168         5.1475 
 141   0.0000       0.190038         5.1712 
 142   0.0000       0.193541         5.2665 
 143   0.0000       0.196226         5.3396 
 144   0.0000       0.197088         5.3630 
 145   0.0000       0.198588         5.4038 
 146   0.0000       0.200787         5.4637 
 147   0.0000       0.202650         5.5144 
 148   0.0000       0.206615         5.6223 
 149   0.0000       0.207729         5.6526 
 150   0.0000       0.210833         5.7371 
 151   0.0000       0.214737         5.8433 
 152   0.0000       0.216421         5.8891 
 153   0.0000       0.222771         6.0619 
 154   0.0000       0.225297         6.1306 
 155   0.0000       0.227692         6.1958 
 156   0.0000       0.231013         6.2862 
 157   0.0000       0.231393         6.2965 
 158   0.0000       0.233525         6.3545 
 159   0.0000       0.237019         6.4496 
 160   0.0000       0.245461         6.6793 
 161   0.0000       0.249759         6.7963 
 162   0.0000       0.252524         6.8715 
 163   0.0000       0.256557         6.9813 
 164   0.0000       0.261881         7.1262 
 165   0.0000       0.264140         7.1876 
 166   0.0000       0.267071         7.2674 
 167   0.0000       0.271509         7.3881 
 168   0.0000       0.272403         7.4125 
 169   0.0000       0.274835         7.4786 
 170   0.0000       0.275836         7.5059 
 171   0.0000       0.277861         7.5610 
 172   0.0000       0.278583         7.5806 
 173   0.0000       0.279837         7.6147 
 174   0.0000       0.285300         7.7634 
 175   0.0000       0.286293         7.7904 
 176   0.0000       0.288861         7.8603 
 177   0.0000       0.290781         7.9126 
 178   0.0000       0.292155         7.9499 
 179   0.0000       0.294373         8.0103 
 180   0.0000       0.297253         8.0887 
 181   0.0000       0.300636         8.1807 
 182   0.0000       0.302198         8.2232 
 183   0.0000       0.303611         8.2617 
 184   0.0000       0.307759         8.3745 
 185   0.0000       0.309366         8.4183 
 186   0.0000       0.313409         8.5283 
 187   0.0000       0.316568         8.6142 
 188   0.0000       0.319177         8.6852 
 189   0.0000       0.321104         8.7377 
 190   0.0000       0.324051         8.8179 
 191   0.0000       0.326454         8.8833 
 192   0.0000       0.326933         8.8963 
 193   0.0000       0.328851         8.9485 
 194   0.0000       0.330465         8.9924 
 195   0.0000       0.334189         9.0938 
 196   0.0000       0.336758         9.1636 
 197   0.0000       0.338563         9.2128 
 198   0.0000       0.340440         9.2638 
 199   0.0000       0.344467         9.3734 
 200   0.0000       0.345655         9.4058 
 201   0.0000       0.346974         9.4416 
 202   0.0000       0.348536         9.4841 
 203   0.0000       0.351194         9.5565 
 204   0.0000       0.356840         9.7101 
 205   0.0000       0.357640         9.7319 
 206   0.0000       0.362760         9.8712 
 207   0.0000       0.366187         9.9645 
 208   0.0000       0.367566        10.0020 
 209   0.0000       0.372608        10.1392 
 210   0.0000       0.376486        10.2447 
 211   0.0000       0.379130        10.3166 
 212   0.0000       0.382263        10.4019 
 213   0.0000       0.384719        10.4687 
 214   0.0000       0.386020        10.5041 
 215   0.0000       0.389572        10.6008 
 216   0.0000       0.393712        10.7134 
 217   0.0000       0.394789        10.7427 
 218   0.0000       0.398325        10.8390 
 219   0.0000       0.400142        10.8884 
 220   0.0000       0.405522        11.0348 
 221   0.0000       0.409568        11.1449 
 222   0.0000       0.416457        11.3324 
 223   0.0000       0.419852        11.4248 
 224   0.0000       0.422731        11.5031 
 225   0.0000       0.426500        11.6057 
 226   0.0000       0.428335        11.6556 
 227   0.0000       0.432111        11.7583 
 228   0.0000       0.435366        11.8469 
 229   0.0000       0.441043        12.0014 
 230   0.0000       0.446693        12.1551 
 231   0.0000       0.449530        12.2323 
 232   0.0000       0.452805        12.3214 
 233   0.0000       0.458927        12.4880 
 234   0.0000       0.460363        12.5271 
 235   0.0000       0.468511        12.7488 
 236   0.0000       0.469453        12.7745 
 237   0.0000       0.472379        12.8541 
 238   0.0000       0.475078        12.9275 
 239   0.0000       0.477993        13.0068 
 240   0.0000       0.481972        13.1151 
 241   0.0000       0.485147        13.2015 
 242   0.0000       0.489220        13.3123 
 243   0.0000       0.494538        13.4571 
 244   0.0000       0.496435        13.5087 
 245   0.0000       0.499414        13.5897 
 246   0.0000       0.503884        13.7114 
 247   0.0000       0.505370        13.7518 
 248   0.0000       0.507598        13.8124 
 249   0.0000       0.510517        13.8919 
 250   0.0000       0.513266        13.9667 
 251   0.0000       0.516597        14.0573 
 252   0.0000       0.518126        14.0989 
 253   0.0000       0.524137        14.2625 
 254   0.0000       0.524616        14.2755 
 255   0.0000       0.527884        14.3645 
 256   0.0000       0.532184        14.4815 
 257   0.0000       0.536324        14.5941 
 258   0.0000       0.541383        14.7318 
 259   0.0000       0.545342        14.8395 
 260   0.0000       0.546554        14.8725 
 261   0.0000       0.548898        14.9363 
 262   0.0000       0.553200        15.0533 
 263   0.0000       0.555808        15.1243 
 264   0.0000       0.558699        15.2030 
 265   0.0000       0.560609        15.2550 
 266   0.0000       0.563505        15.3337 
 267   0.0000       0.564829        15.3698 
 268   0.0000       0.565915        15.3993 
 269   0.0000       0.568087        15.4584 
 270   0.0000       0.570902        15.5350 
 271   0.0000       0.572927        15.5901 
 272   0.0000       0.575325        15.6554 
 273   0.0000       0.577326        15.7098 
 274   0.0000       0.577714        15.7204 
 275   0.0000       0.581159        15.8141 
 276   0.0000       0.583606        15.8807 
 277   0.0000       0.584406        15.9025 
 278   0.0000       0.586045        15.9471 
 279   0.0000       0.589585        16.0434 
 280   0.0000       0.591700        16.1010 
 281   0.0000       0.594541        16.1783 
 282   0.0000       0.595310        16.1992 
 283   0.0000       0.596233        16.2243 
 284   0.0000       0.597808        16.2672 
 285   0.0000       0.598569        16.2879 
 286   0.0000       0.601114        16.3572 
 287   0.0000       0.602908        16.4060 
 288   0.0000       0.604385        16.4462 
 289   0.0000       0.605150        16.4670 
 290   0.0000       0.606749        16.5105 
 291   0.0000       0.607602        16.5337 
 292   0.0000       0.609873        16.5955 
 293   0.0000       0.610781        16.6202 
 294   0.0000       0.612610        16.6700 
 295   0.0000       0.615415        16.7463 
 296   0.0000       0.617857        16.8128 
 297   0.0000       0.619740        16.8640 
 298   0.0000       0.622079        16.9276 
 299   0.0000       0.623973        16.9792 
 300   0.0000       0.625516        17.0212 
 301   0.0000       0.627015        17.0619 
 302   0.0000       0.632310        17.2060 
 303   0.0000       0.633955        17.2508 
 304   0.0000       0.634355        17.2617 
 305   0.0000       0.637793        17.3552 
 306   0.0000       0.640216        17.4212 
 307   0.0000       0.641666        17.4606 
 308   0.0000       0.644715        17.5436 
 309   0.0000       0.647762        17.6265 
 310   0.0000       0.648530        17.6474 
 311   0.0000       0.653684        17.7876 
 312   0.0000       0.657410        17.8890 
 313   0.0000       0.662698        18.0329 
 314   0.0000       0.669059        18.2060 
 315   0.0000       0.671351        18.2684 
 316   0.0000       0.674228        18.3467 
 317   0.0000       0.675533        18.3822 
 318   0.0000       0.677451        18.4344 
 319   0.0000       0.679927        18.5017 
 320   0.0000       0.683604        18.6018 
 321   0.0000       0.686415        18.6783 
 322   0.0000       0.687731        18.7141 
 323   0.0000       0.691040        18.8042 
 324   0.0000       0.694029        18.8855 
 325   0.0000       0.695595        18.9281 
 326   0.0000       0.698432        19.0053 
 327   0.0000       0.702741        19.1225 
 328   0.0000       0.705014        19.1844 
 329   0.0000       0.706721        19.2308 
 330   0.0000       0.708084        19.2679 
 331   0.0000       0.711325        19.3561 
 332   0.0000       0.714225        19.4351 
 333   0.0000       0.715333        19.4652 
 334   0.0000       0.719509        19.5788 
 335   0.0000       0.722618        19.6634 
 336   0.0000       0.725952        19.7542 
 337   0.0000       0.726157        19.7597 
 338   0.0000       0.731836        19.9143 
 339   0.0000       0.733106        19.9488 
 340   0.0000       0.735006        20.0005 
 341   0.0000       0.738249        20.0888 
 342   0.0000       0.741672        20.1819 
 343   0.0000       0.744742        20.2655 
 344   0.0000       0.748978        20.3807 
 345   0.0000       0.753814        20.5123 
 346   0.0000       0.756430        20.5835 
 347   0.0000       0.757723        20.6187 
 348   0.0000       0.760641        20.6981 
 349   0.0000       0.763637        20.7796 
 350   0.0000       0.769615        20.9423 
 351   0.0000       0.770887        20.9769 
 352   0.0000       0.774252        21.0685 
 353   0.0000       0.780027        21.2256 
 354   0.0000       0.785394        21.3717 
 355   0.0000       0.787462        21.4279 
 356   0.0000       0.792109        21.5544 
 357   0.0000       0.802296        21.8316 
 358   0.0000       0.812109        22.0986 
 359   0.0000       0.813353        22.1325 
 360   0.0000       0.819528        22.3005 
 361   0.0000       0.824179        22.4271 
 362   0.0000       0.829920        22.5833 
 363   0.0000       0.831872        22.6364 
 364   0.0000       0.837581        22.7917 
 365   0.0000       0.842483        22.9251 
 366   0.0000       0.844567        22.9818 
 367   0.0000       0.853009        23.2116 
 368   0.0000       0.855639        23.2831 
 369   0.0000       0.856168        23.2975 
 370   0.0000       0.861274        23.4365 
 371   0.0000       0.863650        23.5011 
 372   0.0000       0.866365        23.5750 
 373   0.0000       0.868530        23.6339 
 374   0.0000       0.872357        23.7381 
 375   0.0000       0.882232        24.0068 
 376   0.0000       0.884688        24.0736 
 377   0.0000       0.888698        24.1827 
 378   0.0000       0.891669        24.2635 
 379   0.0000       0.900088        24.4926 
 380   0.0000       0.900392        24.5009 
 381   0.0000       0.907780        24.7020 
 382   0.0000       0.910687        24.7810 
 383   0.0000       0.916031        24.9265 
 384   0.0000       0.922552        25.1039 
 385   0.0000       0.930427        25.3182 
 386   0.0000       0.933288        25.3961 
 387   0.0000       0.937602        25.5135 
 388   0.0000       0.943128        25.6638 
 389   0.0000       0.949153        25.8278 
 390   0.0000       0.954574        25.9753 
 391   0.0000       0.964169        26.2364 
 392   0.0000       0.970406        26.4061 
 393   0.0000       0.982002        26.7216 
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 847   0.0000       3.100566        84.3707 
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 977   0.0000       3.648822        99.2895 
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 1079   0.0000       4.158769       113.1659 
 1080   0.0000       4.164537       113.3228 
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 1082   0.0000       4.168907       113.4417 
 1083   0.0000       4.177547       113.6768 
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 1086   0.0000       4.191092       114.0454 
 1087   0.0000       4.199378       114.2709 
 1088   0.0000       4.201641       114.3325 
 1089   0.0000       4.209359       114.5425 
 1090   0.0000       4.211804       114.6090 
 1091   0.0000       4.214412       114.6800 
 1092   0.0000       4.220779       114.8532 
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 1098   0.0000       4.252081       115.7050 
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 1118   0.0000       4.345149       118.2375 
 1119   0.0000       4.350124       118.3729 
 1120   0.0000       4.354736       118.4984 
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 1122   0.0000       4.361370       118.6789 
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 1124   0.0000       4.378630       119.1486 
 1125   0.0000       4.383450       119.2797 
 1126   0.0000       4.390453       119.4703 
 1127   0.0000       4.396662       119.6392 
 1128   0.0000       4.400087       119.7325 
 1129   0.0000       4.405529       119.8805 
 1130   0.0000       4.407410       119.9317 
 1131   0.0000       4.411366       120.0394 
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 1133   0.0000       4.417677       120.2111 
 1134   0.0000       4.425281       120.4180 
 1135   0.0000       4.427805       120.4867 
 1136   0.0000       4.432597       120.6171 
 1137   0.0000       4.443142       120.9040 
 1138   0.0000       4.447836       121.0318 
 1139   0.0000       4.451708       121.1371 
 1140   0.0000       4.457256       121.2881 
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 1145   0.0000       4.522371       123.0600 
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 1147   0.0000       4.526628       123.1758 
 1148   0.0000       4.538695       123.5042 
 1149   0.0000       4.546192       123.7082 
 1150   0.0000       4.550562       123.8271 
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 1153   0.0000       4.575150       124.4962 
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 1157   0.0000       4.588931       124.8712 
 1158   0.0000       4.590229       124.9065 
 1159   0.0000       4.605921       125.3335 
 1160   0.0000       4.614741       125.5735 
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 1178   0.0000       4.725074       128.5758 
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 1180   0.0000       4.736496       128.8866 
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 1185   0.0000       4.770660       129.8163 
 1186   0.0000       4.776233       129.9679 
 1187   0.0000       4.778150       130.0201 
 1188   0.0000       4.786941       130.2593 
 1189   0.0000       4.788800       130.3099 
 1190   0.0000       4.798461       130.5728 
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 1193   0.0000       4.821528       131.2004 
 1194   0.0000       4.844160       131.8163 
 1195   0.0000       4.845165       131.8436 
 1196   0.0000       4.857447       132.1779 
 1197   0.0000       4.871767       132.5675 
 1198   0.0000       4.879019       132.7649 
 1199   0.0000       4.887084       132.9843 
 1200   0.0000       4.888762       133.0300 
 1201   0.0000       4.894266       133.1798 
 1202   0.0000       4.897409       133.2653 
 1203   0.0000       4.902389       133.4008 
 1204   0.0000       4.932638       134.2239 
 1205   0.0000       4.936535       134.3299 
 1206   0.0000       4.969226       135.2195 
 1207   0.0000       4.973512       135.3361 
 1208   0.0000       5.013165       136.4151 
 1209   0.0000       5.064088       137.8008 
 1210   0.0000       5.078320       138.1881 
 1211   0.0000       5.091020       138.5337 
 1212   0.0000       5.092528       138.5747 
 1213   0.0000       5.097176       138.7012 
 1214   0.0000       5.105181       138.9190 
 1215   0.0000       5.120128       139.3258 
 1216   0.0000       5.126460       139.4981 
 1217   0.0000       5.155731       140.2946 
 1218   0.0000       5.165963       140.5730 
 1219   0.0000       5.166209       140.5797 
 1220   0.0000       5.178763       140.9213 
 1221   0.0000       5.182545       141.0242 
 1222   0.0000       5.189021       141.2004 
 1223   0.0000       5.198413       141.4560 
 1224   0.0000       5.199832       141.4946 
 1225   0.0000       5.213463       141.8655 
 1226   0.0000       5.217744       141.9820 
 1227   0.0000       5.221132       142.0742 
 1228   0.0000       5.227335       142.2430 
 1229   0.0000       5.240351       142.5972 
 1230   0.0000       5.252236       142.9206 
 1231   0.0000       5.254745       142.9889 
 1232   0.0000       5.257347       143.0597 
 1233   0.0000       5.267729       143.3422 
 1234   0.0000       5.273614       143.5023 
 1235   0.0000       5.281200       143.7088 
 1236   0.0000       5.286357       143.8491 
 1237   0.0000       5.287459       143.8791 
 1238   0.0000       5.288878       143.9177 
 1239   0.0000       5.301294       144.2555 
 1240   0.0000       5.303484       144.3151 
 1241   0.0000       5.311744       144.5399 
 1242   0.0000       5.329873       145.0332 
 1243   0.0000       5.355492       145.7303 
 1244   0.0000       5.365384       145.9995 
 1245   0.0000       5.376647       146.3060 
 1246   0.0000       5.386170       146.5651 
 1247   0.0000       5.387867       146.6113 
 1248   0.0000       5.390208       146.6750 
 1249   0.0000       5.392964       146.7500 
 1250   0.0000       5.394259       146.7852 
 1251   0.0000       5.405242       147.0841 
 1252   0.0000       5.409235       147.1928 
 1253   0.0000       5.412710       147.2873 
 1254   0.0000       5.419317       147.4671 
 1255   0.0000       5.422275       147.5476 
 1256   0.0000       5.459755       148.5675 
 1257   0.0000       5.472800       148.9225 
 1258   0.0000       5.513399       150.0272 
 1259   0.0000       5.541958       150.8044 
 1260   0.0000      23.214124       631.6884 
 1261   0.0000      23.288898       633.7231 
 1262   0.0000      23.310113       634.3004 
 1263   0.0000      23.315667       634.4516 
 1264   0.0000      23.340054       635.1151 
 1265   0.0000      23.373308       636.0200 
 1266   0.0000      23.482391       638.9883 
 1267   0.0000      23.511778       639.7880 
 1268   0.0000      23.536120       640.4504 
 1269   0.0000      23.552316       640.8911 
 1270   0.0000      23.584045       641.7545 
 1271   0.0000      23.597757       642.1276 
 1272   0.0000      23.610741       642.4809 
 1273   0.0000      23.626169       642.9007 
 1274   0.0000      23.632916       643.0843 
 1275   0.0000      23.637166       643.2000 
 1276   0.0000      23.640835       643.2998 
 1277   0.0000      23.656977       643.7391 
 1278   0.0000      23.673795       644.1967 
 1279   0.0000      23.685783       644.5229 
 1280   0.0000      23.694270       644.7539 
 1281   0.0000      23.706291       645.0810 
 1282   0.0000      23.708900       645.1520 
 1283   0.0000      23.736419       645.9008 
 1284   0.0000      23.749506       646.2569 
 1285   0.0000      23.762326       646.6057 
 1286   0.0000      23.762975       646.6234 
 1287   0.0000      23.789133       647.3352 
 1288   0.0000      23.817867       648.1171 
 1289   0.0000      23.826515       648.3524 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.111486
   1 C :   -0.176527
   2 C :   -0.200185
   3 C :   -0.085099
   4 C :   -0.201275
   5 H :    0.069399
   6 H :    0.060899
   7 H :    0.076177
   8 H :    0.092043
   9 H :    0.088520
  10 H :    0.077036
  11 H :    0.081171
  12 H :    0.069528
  13 H :    0.075241
  14 H :    0.086081
  15 C :   -0.153804
  16 C :   -0.114019
  17 C :   -0.197640
  18 C :   -0.135134
  19 C :   -0.197337
  20 H :    0.071198
  21 H :    0.085402
  22 H :    0.031832
  23 H :    0.093148
  24 H :    0.116447
  25 H :    0.076122
  26 H :    0.087647
  27 H :    0.081367
  28 H :    0.077382
  29 H :    0.076771
  30 C :   -0.177970
  31 C :   -0.067950
  32 C :   -0.178581
  33 C :   -0.174054
  34 C :   -0.167645
  35 H :    0.077780
  36 H :    0.086144
  37 H :    0.039479
  38 H :    0.067535
  39 H :    0.072290
  40 H :    0.082540
  41 H :    0.087996
  42 H :    0.081740
  43 H :    0.073665
  44 H :    0.097405
  45 C :   -0.147131
  46 C :   -0.209788
  47 C :   -0.132629
  48 C :   -0.139284
  49 C :   -0.199146
  50 H :    0.082645
  51 H :    0.060476
  52 H :    0.083659
  53 H :    0.096324
  54 H :    0.075718
  55 H :    0.091254
  56 H :    0.079381
  57 H :    0.085112
  58 H :    0.092092
  59 H :    0.081626
  60 C :   -0.186032
  61 C :   -0.180846
  62 C :   -0.172260
  63 C :   -0.190479
  64 C :   -0.112247
  65 H :    0.086163
  66 H :    0.080667
  67 H :    0.095284
  68 H :    0.082780
  69 H :    0.084640
  70 H :    0.090000
  71 H :    0.089305
  72 H :    0.076504
  73 H :    0.075771
  74 H :    0.079801
  75 C :   -0.150872
  76 C :   -0.171045
  77 C :   -0.153306
  78 C :   -0.179889
  79 C :   -0.149477
  80 H :    0.096127
  81 H :    0.070464
  82 H :    0.089809
  83 H :    0.075646
  84 H :    0.056166
  85 H :    0.092921
  86 H :    0.089062
  87 H :    0.079165
  88 H :    0.071061
  89 H :    0.083533
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.257090
   1 C :   -0.250617
   2 C :   -0.240045
   3 C :   -0.238188
   4 C :   -0.250663
   5 H :    0.129231
   6 H :    0.129454
   7 H :    0.124894
   8 H :    0.122355
   9 H :    0.116942
  10 H :    0.128093
  11 H :    0.115655
  12 H :    0.126437
  13 H :    0.124302
  14 H :    0.116540
  15 C :   -0.262654
  16 C :   -0.248696
  17 C :   -0.251448
  18 C :   -0.228482
  19 C :   -0.239705
  20 H :    0.117503
  21 H :    0.123494
  22 H :    0.132288
  23 H :    0.132535
  24 H :    0.115968
  25 H :    0.137012
  26 H :    0.116179
  27 H :    0.125842
  28 H :    0.120275
  29 H :    0.114208
  30 C :   -0.256774
  31 C :   -0.244176
  32 C :   -0.246987
  33 C :   -0.245616
  34 C :   -0.249820
  35 H :    0.128987
  36 H :    0.124202
  37 H :    0.120152
  38 H :    0.129065
  39 H :    0.127095
  40 H :    0.113350
  41 H :    0.121289
  42 H :    0.124748
  43 H :    0.126068
  44 H :    0.123753
  45 C :   -0.267799
  46 C :   -0.239932
  47 C :   -0.259492
  48 C :   -0.233834
  49 C :   -0.240079
  50 H :    0.122865
  51 H :    0.121248
  52 H :    0.130319
  53 H :    0.125115
  54 H :    0.125934
  55 H :    0.126527
  56 H :    0.122752
  57 H :    0.124984
  58 H :    0.125553
  59 H :    0.118969
  60 C :   -0.260045
  61 C :   -0.238234
  62 C :   -0.233832
  63 C :   -0.217383
  64 C :   -0.253719
  65 H :    0.128940
  66 H :    0.126345
  67 H :    0.122567
  68 H :    0.117678
  69 H :    0.120713
  70 H :    0.115215
  71 H :    0.096626
  72 H :    0.121840
  73 H :    0.130526
  74 H :    0.121988
  75 C :   -0.239606
  76 C :   -0.243384
  77 C :   -0.250225
  78 C :   -0.228190
  79 C :   -0.250985
  80 H :    0.127058
  81 H :    0.122175
  82 H :    0.124214
  83 H :    0.124029
  84 H :    0.121733
  85 H :    0.118359
  86 H :    0.119350
  87 H :    0.120345
  88 H :    0.121223
  89 H :    0.114589

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.751776  s :     2.751776
      pz      :     1.014711  p :     3.025282
      px      :     0.998621
      py      :     1.011951
      dz2     :     0.100234  d :     0.433086
      dxz     :     0.110759
      dyz     :     0.077777
      dx2y2   :     0.042296
      dxy     :     0.102021
      f0      :     0.008207  f :     0.046945
      f+1     :     0.012062
      f-1     :     0.005579
      f+2     :     0.005860
      f-2     :     0.005322
      f+3     :     0.006521
      f-3     :     0.003394
  1 C s       :     2.762420  s :     2.762420
      pz      :     0.997571  p :     3.023141
      px      :     1.012643
      py      :     1.012927
      dz2     :     0.080884  d :     0.420925
      dxz     :     0.097290
      dyz     :     0.072574
      dx2y2   :     0.095888
      dxy     :     0.074290
      f0      :     0.004449  f :     0.044131
      f+1     :     0.009590
      f-1     :     0.004796
      f+2     :     0.005590
      f-2     :     0.007607
      f+3     :     0.004206
      f-3     :     0.007893
  2 C s       :     2.769796  s :     2.769796
      pz      :     1.011110  p :     3.019579
      px      :     0.998634
      py      :     1.009835
      dz2     :     0.091108  d :     0.407258
      dxz     :     0.101585
      dyz     :     0.073225
      dx2y2   :     0.036508
      dxy     :     0.104832
      f0      :     0.009709  f :     0.043412
      f+1     :     0.007572
      f-1     :     0.003508
      f+2     :     0.008466
      f-2     :     0.006057
      f+3     :     0.005235
      f-3     :     0.002863
  3 C s       :     2.752541  s :     2.752541
      pz      :     1.006771  p :     3.031672
      px      :     1.005714
      py      :     1.019186
      dz2     :     0.084472  d :     0.409544
      dxz     :     0.088048
      dyz     :     0.076688
      dx2y2   :     0.088301
      dxy     :     0.072035
      f0      :     0.006765  f :     0.044431
      f+1     :     0.006780
      f-1     :     0.006178
      f+2     :     0.007703
      f-2     :     0.004676
      f+3     :     0.004497
      f-3     :     0.007832
  4 C s       :     2.751270  s :     2.751270
      pz      :     1.007174  p :     3.020796
      px      :     0.999262
      py      :     1.014360
      dz2     :     0.095043  d :     0.431964
      dxz     :     0.105880
      dyz     :     0.082711
      dx2y2   :     0.056730
      dxy     :     0.091601
      f0      :     0.008607  f :     0.046633
      f+1     :     0.009761
      f-1     :     0.006111
      f+2     :     0.005814
      f-2     :     0.005396
      f+3     :     0.006444
      f-3     :     0.004500
  5 H s       :     0.812925  s :     0.812925
      pz      :     0.013456  p :     0.057844
      px      :     0.018315
      py      :     0.026073
  6 H s       :     0.814670  s :     0.814670
      pz      :     0.018469  p :     0.055875
      px      :     0.016840
      py      :     0.020566
  7 H s       :     0.817027  s :     0.817027
      pz      :     0.025864  p :     0.058078
      px      :     0.013091
      py      :     0.019124
  8 H s       :     0.821367  s :     0.821367
      pz      :     0.013920  p :     0.056278
      px      :     0.011624
      py      :     0.030733
  9 H s       :     0.824244  s :     0.824244
      pz      :     0.015984  p :     0.058814
      px      :     0.020727
      py      :     0.022102
 10 H s       :     0.818982  s :     0.818982
      pz      :     0.012490  p :     0.052924
      px      :     0.015269
      py      :     0.025165
 11 H s       :     0.819204  s :     0.819204
      pz      :     0.015718  p :     0.065140
      px      :     0.015781
      py      :     0.033641
 12 H s       :     0.810446  s :     0.810446
      pz      :     0.025136  p :     0.063117
      px      :     0.016017
      py      :     0.021964
 13 H s       :     0.816447  s :     0.816447
      pz      :     0.013218  p :     0.059251
      px      :     0.017367
      py      :     0.028666
 14 H s       :     0.821939  s :     0.821939
      pz      :     0.023241  p :     0.061521
      px      :     0.016353
      py      :     0.021927
 15 C s       :     2.749467  s :     2.749467
      pz      :     0.995641  p :     3.031018
      px      :     1.015369
      py      :     1.020008
      dz2     :     0.083559  d :     0.435926
      dxz     :     0.103861
      dyz     :     0.106005
      dx2y2   :     0.073826
      dxy     :     0.068674
      f0      :     0.009242  f :     0.046243
      f+1     :     0.005259
      f-1     :     0.007918
      f+2     :     0.006212
      f-2     :     0.006664
      f+3     :     0.005115
      f-3     :     0.005834
 16 C s       :     2.773884  s :     2.773884
      pz      :     1.018467  p :     3.021220
      px      :     1.002869
      py      :     0.999884
      dz2     :     0.104002  d :     0.410094
      dxz     :     0.065001
      dyz     :     0.099001
      dx2y2   :     0.067425
      dxy     :     0.074666
      f0      :     0.006040  f :     0.043498
      f+1     :     0.008276
      f-1     :     0.010647
      f+2     :     0.004379
      f-2     :     0.005853
      f+3     :     0.005055
      f-3     :     0.003250
 17 C s       :     2.765063  s :     2.765063
      pz      :     0.997102  p :     3.036197
      px      :     1.025588
      py      :     1.013507
      dz2     :     0.062571  d :     0.407121
      dxz     :     0.103353
      dyz     :     0.096275
      dx2y2   :     0.068999
      dxy     :     0.075922
      f0      :     0.005922  f :     0.043068
      f+1     :     0.004695
      f-1     :     0.008961
      f+2     :     0.006728
      f-2     :     0.005446
      f+3     :     0.003845
      f-3     :     0.007471
 18 C s       :     2.768472  s :     2.768472
      pz      :     0.996131  p :     3.029531
      px      :     1.017573
      py      :     1.015827
      dz2     :     0.108964  d :     0.389576
      dxz     :     0.064808
      dyz     :     0.081920
      dx2y2   :     0.086121
      dxy     :     0.047763
      f0      :     0.006773  f :     0.040902
      f+1     :     0.006438
      f-1     :     0.008717
      f+2     :     0.005565
      f-2     :     0.006193
      f+3     :     0.005645
      f-3     :     0.001572
 19 C s       :     2.773941  s :     2.773941
      pz      :     0.980344  p :     3.011883
      px      :     1.020782
      py      :     1.010757
      dz2     :     0.070500  d :     0.411006
      dxz     :     0.078918
      dyz     :     0.109062
      dx2y2   :     0.087832
      dxy     :     0.064694
      f0      :     0.008453  f :     0.042875
      f+1     :     0.004736
      f-1     :     0.006070
      f+2     :     0.004301
      f-2     :     0.007209
      f+3     :     0.003877
      f-3     :     0.008229
 20 H s       :     0.815372  s :     0.815372
      pz      :     0.019128  p :     0.067125
      px      :     0.022440
      py      :     0.025556
 21 H s       :     0.818626  s :     0.818626
      pz      :     0.018195  p :     0.057880
      px      :     0.026353
      py      :     0.013333
 22 H s       :     0.812201  s :     0.812201
      pz      :     0.011992  p :     0.055511
      px      :     0.032066
      py      :     0.011452
 23 H s       :     0.814222  s :     0.814222
      pz      :     0.012422  p :     0.053243
      px      :     0.018195
      py      :     0.022625
 24 H s       :     0.820552  s :     0.820552
      pz      :     0.024140  p :     0.063480
      px      :     0.024186
      py      :     0.015154
 25 H s       :     0.806379  s :     0.806379
      pz      :     0.018532  p :     0.056609
      px      :     0.023005
      py      :     0.015072
 26 H s       :     0.817889  s :     0.817889
      pz      :     0.016600  p :     0.065932
      px      :     0.017348
      py      :     0.031983
 27 H s       :     0.813749  s :     0.813749
      pz      :     0.013732  p :     0.060409
      px      :     0.033834
      py      :     0.012843
 28 H s       :     0.826236  s :     0.826236
      pz      :     0.021117  p :     0.053489
      px      :     0.015035
      py      :     0.017337
 29 H s       :     0.825368  s :     0.825368
      pz      :     0.015853  p :     0.060424
      px      :     0.030032
      py      :     0.014539
 30 C s       :     2.760545  s :     2.760545
      pz      :     1.004127  p :     3.017716
      px      :     1.010397
      py      :     1.003192
      dz2     :     0.085625  d :     0.432341
      dxz     :     0.109681
      dyz     :     0.063730
      dx2y2   :     0.086350
      dxy     :     0.086955
      f0      :     0.006519  f :     0.046173
      f+1     :     0.006077
      f-1     :     0.007335
      f+2     :     0.006857
      f-2     :     0.007099
      f+3     :     0.007660
      f-3     :     0.004625
 31 C s       :     2.759600  s :     2.759600
      pz      :     1.013389  p :     3.027635
      px      :     1.002461
      py      :     1.011785
      dz2     :     0.086356  d :     0.410634
      dxz     :     0.074252
      dyz     :     0.109400
      dx2y2   :     0.098381
      dxy     :     0.042245
      f0      :     0.009612  f :     0.046306
      f+1     :     0.005770
      f-1     :     0.006567
      f+2     :     0.006010
      f-2     :     0.008411
      f+3     :     0.004765
      f-3     :     0.005171
 32 C s       :     2.755794  s :     2.755794
      pz      :     0.996105  p :     3.021954
      px      :     1.012166
      py      :     1.013682
      dz2     :     0.097599  d :     0.424041
      dxz     :     0.065496
      dyz     :     0.072216
      dx2y2   :     0.075997
      dxy     :     0.112734
      f0      :     0.003350  f :     0.045198
      f+1     :     0.006951
      f-1     :     0.008054
      f+2     :     0.007385
      f-2     :     0.005649
      f+3     :     0.005935
      f-3     :     0.007873
 33 C s       :     2.766795  s :     2.766795
      pz      :     1.009739  p :     3.022074
      px      :     1.009190
      py      :     1.003145
      dz2     :     0.090695  d :     0.413198
      dxz     :     0.105578
      dyz     :     0.063603
      dx2y2   :     0.108603
      dxy     :     0.044719
      f0      :     0.007224  f :     0.043550
      f+1     :     0.005730
      f-1     :     0.007753
      f+2     :     0.005993
      f-2     :     0.006633
      f+3     :     0.005564
      f-3     :     0.004652
 34 C s       :     2.769840  s :     2.769840
      pz      :     1.002953  p :     3.021642
      px      :     1.000933
      py      :     1.017756
      dz2     :     0.102017  d :     0.414365
      dxz     :     0.050925
      dyz     :     0.103904
      dx2y2   :     0.086655
      dxy     :     0.070864
      f0      :     0.007461  f :     0.043974
      f+1     :     0.007646
      f-1     :     0.006084
      f+2     :     0.003782
      f-2     :     0.006837
      f+3     :     0.003920
      f-3     :     0.008244
 35 H s       :     0.814860  s :     0.814860
      pz      :     0.022872  p :     0.056153
      px      :     0.021258
      py      :     0.012023
 36 H s       :     0.818802  s :     0.818802
      pz      :     0.012651  p :     0.056996
      px      :     0.015635
      py      :     0.028711
 37 H s       :     0.815415  s :     0.815415
      pz      :     0.023415  p :     0.064433
      px      :     0.013046
      py      :     0.027972
 38 H s       :     0.814359  s :     0.814359
      pz      :     0.014352  p :     0.056576
      px      :     0.028808
      py      :     0.013416
 39 H s       :     0.817334  s :     0.817334
      pz      :     0.027582  p :     0.055571
      px      :     0.013570
      py      :     0.014419
 40 H s       :     0.820198  s :     0.820198
      pz      :     0.016130  p :     0.066452
      px      :     0.027525
      py      :     0.022797
 41 H s       :     0.821639  s :     0.821639
      pz      :     0.016798  p :     0.057071
      px      :     0.027865
      py      :     0.012409
 42 H s       :     0.819536  s :     0.819536
      pz      :     0.011834  p :     0.055715
      px      :     0.012827
      py      :     0.031055
 43 H s       :     0.820409  s :     0.820409
      pz      :     0.011119  p :     0.053522
      px      :     0.028538
      py      :     0.013866
 44 H s       :     0.820760  s :     0.820760
      pz      :     0.026894  p :     0.055486
      px      :     0.011787
      py      :     0.016806
 45 C s       :     2.776058  s :     2.776058
      pz      :     1.013370  p :     3.018419
      px      :     1.012946
      py      :     0.992102
      dz2     :     0.101268  d :     0.430617
      dxz     :     0.094035
      dyz     :     0.089697
      dx2y2   :     0.103956
      dxy     :     0.041660
      f0      :     0.010839  f :     0.042706
      f+1     :     0.005358
      f-1     :     0.004761
      f+2     :     0.005781
      f-2     :     0.007218
      f+3     :     0.004542
      f-3     :     0.004208
 46 C s       :     2.793264  s :     2.793264
      pz      :     1.001291  p :     3.015278
      px      :     1.009899
      py      :     1.004089
      dz2     :     0.062936  d :     0.391256
      dxz     :     0.065872
      dyz     :     0.113786
      dx2y2   :     0.079053
      dxy     :     0.069609
      f0      :     0.005954  f :     0.040134
      f+1     :     0.004042
      f-1     :     0.007155
      f+2     :     0.005069
      f-2     :     0.007987
      f+3     :     0.003202
      f-3     :     0.006726
 47 C s       :     2.760515  s :     2.760515
      pz      :     1.016509  p :     3.031118
      px      :     1.015332
      py      :     0.999276
      dz2     :     0.092513  d :     0.422753
      dxz     :     0.113132
      dyz     :     0.066753
      dx2y2   :     0.076790
      dxy     :     0.073564
      f0      :     0.007491  f :     0.045107
      f+1     :     0.004808
      f-1     :     0.009240
      f+2     :     0.008417
      f-2     :     0.005215
      f+3     :     0.006632
      f-3     :     0.003303
 48 C s       :     2.775895  s :     2.775895
      pz      :     1.011850  p :     3.016981
      px      :     1.015724
      py      :     0.989407
      dz2     :     0.097044  d :     0.399987
      dxz     :     0.056878
      dyz     :     0.114834
      dx2y2   :     0.083555
      dxy     :     0.047677
      f0      :     0.007457  f :     0.040970
      f+1     :     0.006809
      f-1     :     0.007513
      f+2     :     0.003620
      f-2     :     0.006773
      f+3     :     0.006018
      f-3     :     0.002781
 49 C s       :     2.784921  s :     2.784921
      pz      :     1.018389  p :     3.031386
      px      :     1.019954
      py      :     0.993043
      dz2     :     0.095782  d :     0.383704
      dxz     :     0.074176
      dyz     :     0.053112
      dx2y2   :     0.065554
      dxy     :     0.095079
      f0      :     0.003976  f :     0.040068
      f+1     :     0.007990
      f-1     :     0.004699
      f+2     :     0.008841
      f-2     :     0.004415
      f+3     :     0.004361
      f-3     :     0.005786
 50 H s       :     0.821588  s :     0.821588
      pz      :     0.014152  p :     0.055547
      px      :     0.029239
      py      :     0.012156
 51 H s       :     0.823506  s :     0.823506
      pz      :     0.014053  p :     0.055245
      px      :     0.012030
      py      :     0.029161
 52 H s       :     0.817927  s :     0.817927
      pz      :     0.019949  p :     0.051754
      px      :     0.012241
      py      :     0.019565
 53 H s       :     0.823350  s :     0.823350
      pz      :     0.011819  p :     0.051535
      px      :     0.027947
      py      :     0.011769
 54 H s       :     0.812223  s :     0.812223
      pz      :     0.021595  p :     0.061843
      px      :     0.026463
      py      :     0.013785
 55 H s       :     0.816442  s :     0.816442
      pz      :     0.011820  p :     0.057030
      px      :     0.015568
      py      :     0.029642
 56 H s       :     0.816892  s :     0.816892
      pz      :     0.013390  p :     0.060355
      px      :     0.033895
      py      :     0.013070
 57 H s       :     0.817177  s :     0.817177
      pz      :     0.024253  p :     0.057838
      px      :     0.013988
      py      :     0.019597
 58 H s       :     0.823967  s :     0.823967
      pz      :     0.009554  p :     0.050480
      px      :     0.020469
      py      :     0.020457
 59 H s       :     0.819001  s :     0.819001
      pz      :     0.029695  p :     0.062029
      px      :     0.019104
      py      :     0.013231
 60 C s       :     2.782203  s :     2.782203
      pz      :     0.993881  p :     3.012203
      px      :     1.019443
      py      :     0.998880
      dz2     :     0.118698  d :     0.422423
      dxz     :     0.077705
      dyz     :     0.032934
      dx2y2   :     0.092322
      dxy     :     0.100764
      f0      :     0.004257  f :     0.043215
      f+1     :     0.007562
      f-1     :     0.003152
      f+2     :     0.005413
      f-2     :     0.009434
      f+3     :     0.007933
      f-3     :     0.005465
 61 C s       :     2.791487  s :     2.791487
      pz      :     1.014514  p :     3.032478
      px      :     0.996167
      py      :     1.021796
      dz2     :     0.077090  d :     0.377941
      dxz     :     0.057978
      dyz     :     0.091537
      dx2y2   :     0.077232
      dxy     :     0.074104
      f0      :     0.004272  f :     0.036328
      f+1     :     0.006475
      f-1     :     0.005450
      f+2     :     0.005434
      f-2     :     0.004559
      f+3     :     0.003726
      f-3     :     0.006412
 62 C s       :     2.794333  s :     2.794333
      pz      :     1.008680  p :     3.032311
      px      :     1.000617
      py      :     1.023014
      dz2     :     0.086596  d :     0.371564
      dxz     :     0.094373
      dyz     :     0.040068
      dx2y2   :     0.097413
      dxy     :     0.053114
      f0      :     0.004385  f :     0.035624
      f+1     :     0.006282
      f-1     :     0.005131
      f+2     :     0.004402
      f-2     :     0.004582
      f+3     :     0.003684
      f-3     :     0.007158
 63 C s       :     2.785874  s :     2.785874
      pz      :     1.026033  p :     3.032082
      px      :     0.996408
      py      :     1.009641
      dz2     :     0.090325  d :     0.363738
      dxz     :     0.061178
      dyz     :     0.050569
      dx2y2   :     0.065913
      dxy     :     0.095753
      f0      :     0.004394  f :     0.035688
      f+1     :     0.004364
      f-1     :     0.004666
      f+2     :     0.006114
      f-2     :     0.005157
      f+3     :     0.006816
      f-3     :     0.004176
 64 C s       :     2.768733  s :     2.768733
      pz      :     1.010701  p :     3.033867
      px      :     1.025373
      py      :     0.997793
      dz2     :     0.062520  d :     0.408086
      dxz     :     0.101795
      dyz     :     0.089911
      dx2y2   :     0.088839
      dxy     :     0.065021
      f0      :     0.007215  f :     0.043034
      f+1     :     0.006969
      f-1     :     0.003737
      f+2     :     0.006093
      f-2     :     0.007020
      f+3     :     0.005426
      f-3     :     0.006573
 65 H s       :     0.824735  s :     0.824735
      pz      :     0.028458  p :     0.046325
      px      :     0.008910
      py      :     0.008957
 66 H s       :     0.819158  s :     0.819158
      pz      :     0.011616  p :     0.054497
      px      :     0.013867
      py      :     0.029013
 67 H s       :     0.823561  s :     0.823561
      pz      :     0.010932  p :     0.053873
      px      :     0.029323
      py      :     0.013617
 68 H s       :     0.820981  s :     0.820981
      pz      :     0.025526  p :     0.061341
      px      :     0.014223
      py      :     0.021593
 69 H s       :     0.825329  s :     0.825329
      pz      :     0.026213  p :     0.053959
      px      :     0.015839
      py      :     0.011907
 70 H s       :     0.823006  s :     0.823006
      pz      :     0.013087  p :     0.061779
      px      :     0.013369
      py      :     0.035323
 71 H s       :     0.831435  s :     0.831435
      pz      :     0.036522  p :     0.071939
      px      :     0.017557
      py      :     0.017860
 72 H s       :     0.823638  s :     0.823638
      pz      :     0.012870  p :     0.054522
      px      :     0.018721
      py      :     0.022931
 73 H s       :     0.812408  s :     0.812408
      pz      :     0.016858  p :     0.057066
      px      :     0.011965
      py      :     0.028244
 74 H s       :     0.816718  s :     0.816718
      pz      :     0.021007  p :     0.061294
      px      :     0.025369
      py      :     0.014918
 75 C s       :     2.771725  s :     2.771725
      pz      :     1.027982  p :     3.026106
      px      :     1.004294
      py      :     0.993829
      dz2     :     0.088030  d :     0.399777
      dxz     :     0.048804
      dyz     :     0.086939
      dx2y2   :     0.099629
      dxy     :     0.076374
      f0      :     0.003574  f :     0.041998
      f+1     :     0.006864
      f-1     :     0.006414
      f+2     :     0.006783
      f-2     :     0.006329
      f+3     :     0.006888
      f-3     :     0.005146
 76 C s       :     2.789023  s :     2.789023
      pz      :     1.004789  p :     3.014511
      px      :     1.019171
      py      :     0.990551
      dz2     :     0.078001  d :     0.400393
      dxz     :     0.065166
      dyz     :     0.078166
      dx2y2   :     0.086367
      dxy     :     0.092693
      f0      :     0.004190  f :     0.039458
      f+1     :     0.005367
      f-1     :     0.003646
      f+2     :     0.006850
      f-2     :     0.005988
      f+3     :     0.006061
      f-3     :     0.007356
 77 C s       :     2.780698  s :     2.780698
      pz      :     1.011666  p :     3.030109
      px      :     1.021786
      py      :     0.996656
      dz2     :     0.055411  d :     0.399933
      dxz     :     0.107699
      dyz     :     0.081363
      dx2y2   :     0.105473
      dxy     :     0.049987
      f0      :     0.005313  f :     0.039484
      f+1     :     0.007231
      f-1     :     0.003777
      f+2     :     0.005897
      f-2     :     0.005492
      f+3     :     0.004772
      f-3     :     0.007003
 78 C s       :     2.785471  s :     2.785471
      pz      :     1.002276  p :     3.015326
      px      :     1.014519
      py      :     0.998531
      dz2     :     0.076449  d :     0.389690
      dxz     :     0.067110
      dyz     :     0.092345
      dx2y2   :     0.085592
      dxy     :     0.068195
      f0      :     0.003173  f :     0.037702
      f+1     :     0.004598
      f-1     :     0.007672
      f+2     :     0.004946
      f-2     :     0.006969
      f+3     :     0.004381
      f-3     :     0.005963
 79 C s       :     2.753947  s :     2.753947
      pz      :     1.015689  p :     3.031598
      px      :     1.016526
      py      :     0.999382
      dz2     :     0.072309  d :     0.420617
      dxz     :     0.089727
      dyz     :     0.102800
      dx2y2   :     0.051471
      dxy     :     0.104310
      f0      :     0.007672  f :     0.044823
      f+1     :     0.005537
      f-1     :     0.006685
      f+2     :     0.006195
      f-2     :     0.006675
      f+3     :     0.006173
      f-3     :     0.005885
 80 H s       :     0.821593  s :     0.821593
      pz      :     0.010360  p :     0.051349
      px      :     0.029752
      py      :     0.011237
 81 H s       :     0.813260  s :     0.813260
      pz      :     0.028983  p :     0.064565
      px      :     0.018083
      py      :     0.017500
 82 H s       :     0.823184  s :     0.823184
      pz      :     0.029855  p :     0.052602
      px      :     0.010194
      py      :     0.012552
 83 H s       :     0.822623  s :     0.822623
      pz      :     0.015928  p :     0.053348
      px      :     0.021978
      py      :     0.015442
 84 H s       :     0.822223  s :     0.822223
      pz      :     0.022061  p :     0.056044
      px      :     0.022621
      py      :     0.011361
 85 H s       :     0.823702  s :     0.823702
      pz      :     0.015864  p :     0.057939
      px      :     0.012098
      py      :     0.029977
 86 H s       :     0.824265  s :     0.824265
      pz      :     0.012695  p :     0.056385
      px      :     0.030849
      py      :     0.012841
 87 H s       :     0.822378  s :     0.822378
      pz      :     0.027845  p :     0.057277
      px      :     0.016181
      py      :     0.013252
 88 H s       :     0.819721  s :     0.819721
      pz      :     0.016345  p :     0.059056
      px      :     0.022742
      py      :     0.019969
 89 H s       :     0.818917  s :     0.818917
      pz      :     0.026680  p :     0.066494
      px      :     0.019875
      py      :     0.019939


                      *****************************
                      * 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      6.1115     6.0000    -0.1115     3.9008     3.9008    -0.0000
  1 C      6.1765     6.0000    -0.1765     3.8765     3.8765    -0.0000
  2 C      6.2002     6.0000    -0.2002     3.8998     3.8998     0.0000
  3 C      6.0851     6.0000    -0.0851     3.8566     3.8566     0.0000
  4 C      6.2013     6.0000    -0.2013     3.9204     3.9204    -0.0000
  5 H      0.9306     1.0000     0.0694     0.9853     0.9853    -0.0000
  6 H      0.9391     1.0000     0.0609     0.9958     0.9958    -0.0000
  7 H      0.9238     1.0000     0.0762     0.9779     0.9779    -0.0000
  8 H      0.9080     1.0000     0.0920     0.9685     0.9685    -0.0000
  9 H      0.9115     1.0000     0.0885     0.9737     0.9737     0.0000
 10 H      0.9230     1.0000     0.0770     0.9780     0.9780     0.0000
 11 H      0.9188     1.0000     0.0812     0.9867     0.9867    -0.0000
 12 H      0.9305     1.0000     0.0695     0.9768     0.9768     0.0000
 13 H      0.9248     1.0000     0.0752     0.9768     0.9768     0.0000
 14 H      0.9139     1.0000     0.0861     0.9715     0.9715    -0.0000
 15 C      6.1538     6.0000    -0.1538     3.8867     3.8867     0.0000
 16 C      6.1140     6.0000    -0.1140     3.8638     3.8638    -0.0000
 17 C      6.1976     6.0000    -0.1976     3.8933     3.8933     0.0000
 18 C      6.1351     6.0000    -0.1351     3.9045     3.9045     0.0000
 19 C      6.1973     6.0000    -0.1973     3.8757     3.8757     0.0000
 20 H      0.9288     1.0000     0.0712     0.9835     0.9835    -0.0000
 21 H      0.9146     1.0000     0.0854     0.9692     0.9692    -0.0000
 22 H      0.9682     1.0000     0.0318     1.0071     1.0071    -0.0000
 23 H      0.9069     1.0000     0.0931     0.9670     0.9670    -0.0000
 24 H      0.8836     1.0000     0.1164     0.9670     0.9670    -0.0000
 25 H      0.9239     1.0000     0.0761     0.9717     0.9717    -0.0000
 26 H      0.9124     1.0000     0.0876     0.9843     0.9843     0.0000
 27 H      0.9186     1.0000     0.0814     0.9774     0.9774     0.0000
 28 H      0.9226     1.0000     0.0774     0.9746     0.9746     0.0000
 29 H      0.9232     1.0000     0.0768     0.9741     0.9741    -0.0000
 30 C      6.1780     6.0000    -0.1780     3.9014     3.9014     0.0000
 31 C      6.0680     6.0000    -0.0680     3.8530     3.8530     0.0000
 32 C      6.1786     6.0000    -0.1786     3.9033     3.9033    -0.0000
 33 C      6.1741     6.0000    -0.1741     3.8912     3.8912    -0.0000
 34 C      6.1676     6.0000    -0.1676     3.8861     3.8861    -0.0000
 35 H      0.9222     1.0000     0.0778     0.9744     0.9744     0.0000
 36 H      0.9139     1.0000     0.0861     0.9714     0.9714    -0.0000
 37 H      0.9605     1.0000     0.0395     0.9939     0.9939     0.0000
 38 H      0.9325     1.0000     0.0675     0.9781     0.9781     0.0000
 39 H      0.9277     1.0000     0.0723     0.9757     0.9757    -0.0000
 40 H      0.9175     1.0000     0.0825     0.9746     0.9746     0.0000
 41 H      0.9120     1.0000     0.0880     0.9725     0.9725    -0.0000
 42 H      0.9183     1.0000     0.0817     0.9773     0.9773    -0.0000
 43 H      0.9263     1.0000     0.0737     0.9721     0.9721     0.0000
 44 H      0.9026     1.0000     0.0974     0.9698     0.9698    -0.0000
 45 C      6.1471     6.0000    -0.1471     3.8133     3.8133     0.0000
 46 C      6.2098     6.0000    -0.2098     3.9099     3.9099     0.0000
 47 C      6.1326     6.0000    -0.1326     3.9008     3.9008     0.0000
 48 C      6.1393     6.0000    -0.1393     3.8847     3.8847     0.0000
 49 C      6.1991     6.0000    -0.1991     3.8787     3.8787    -0.0000
 50 H      0.9174     1.0000     0.0826     0.9736     0.9736     0.0000
 51 H      0.9395     1.0000     0.0605     0.9807     0.9807     0.0000
 52 H      0.9163     1.0000     0.0837     0.9715     0.9715     0.0000
 53 H      0.9037     1.0000     0.0963     0.9754     0.9754     0.0000
 54 H      0.9243     1.0000     0.0757     0.9773     0.9773    -0.0000
 55 H      0.9087     1.0000     0.0913     0.9767     0.9767    -0.0000
 56 H      0.9206     1.0000     0.0794     0.9793     0.9793     0.0000
 57 H      0.9149     1.0000     0.0851     0.9753     0.9753     0.0000
 58 H      0.9079     1.0000     0.0921     0.9726     0.9726    -0.0000
 59 H      0.9184     1.0000     0.0816     0.9862     0.9862    -0.0000
 60 C      6.1860     6.0000    -0.1860     3.8959     3.8959     0.0000
 61 C      6.1808     6.0000    -0.1808     3.8902     3.8902     0.0000
 62 C      6.1723     6.0000    -0.1723     3.8808     3.8808     0.0000
 63 C      6.1905     6.0000    -0.1905     3.8964     3.8964     0.0000
 64 C      6.1122     6.0000    -0.1122     3.8531     3.8531    -0.0000
 65 H      0.9138     1.0000     0.0862     0.9697     0.9697    -0.0000
 66 H      0.9193     1.0000     0.0807     0.9702     0.9702     0.0000
 67 H      0.9047     1.0000     0.0953     0.9727     0.9727     0.0000
 68 H      0.9172     1.0000     0.0828     0.9758     0.9758    -0.0000
 69 H      0.9154     1.0000     0.0846     0.9742     0.9742    -0.0000
 70 H      0.9100     1.0000     0.0900     0.9735     0.9735    -0.0000
 71 H      0.9107     1.0000     0.0893     0.9769     0.9769     0.0000
 72 H      0.9235     1.0000     0.0765     0.9741     0.9741    -0.0000
 73 H      0.9242     1.0000     0.0758     0.9873     0.9873    -0.0000
 74 H      0.9202     1.0000     0.0798     0.9780     0.9780    -0.0000
 75 C      6.1509     6.0000    -0.1509     3.9074     3.9074     0.0000
 76 C      6.1710     6.0000    -0.1710     3.8928     3.8928     0.0000
 77 C      6.1533     6.0000    -0.1533     3.8879     3.8879     0.0000
 78 C      6.1799     6.0000    -0.1799     3.9141     3.9141    -0.0000
 79 C      6.1495     6.0000    -0.1495     3.9053     3.9053     0.0000
 80 H      0.9039     1.0000     0.0961     0.9716     0.9716     0.0000
 81 H      0.9295     1.0000     0.0705     0.9817     0.9817     0.0000
 82 H      0.9102     1.0000     0.0898     0.9748     0.9748     0.0000
 83 H      0.9244     1.0000     0.0756     0.9756     0.9756     0.0000
 84 H      0.9438     1.0000     0.0562     0.9798     0.9798    -0.0000
 85 H      0.9071     1.0000     0.0929     0.9762     0.9762    -0.0000
 86 H      0.9109     1.0000     0.0891     0.9748     0.9748    -0.0000
 87 H      0.9208     1.0000     0.0792     0.9756     0.9756    -0.0000
 88 H      0.9289     1.0000     0.0711     0.9741     0.9741     0.0000
 89 H      0.9165     1.0000     0.0835     0.9772     0.9772     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9646 B(  0-C ,  4-C ) :   0.9858 B(  0-C ,  5-H ) :   1.0033 
B(  0-C ,  6-H ) :   0.9919 B(  1-C ,  2-C ) :   0.9640 B(  1-C ,  7-H ) :   1.0000 
B(  1-C ,  8-H ) :   0.9928 B(  2-C ,  3-C ) :   0.9700 B(  2-C ,  9-H ) :   0.9891 
B(  2-C , 10-H ) :   0.9943 B(  3-C ,  4-C ) :   0.9509 B(  3-C , 11-H ) :   0.9983 
B(  3-C , 12-H ) :   1.0015 B(  4-C , 13-H ) :   0.9970 B(  4-C , 14-H ) :   1.0004 
B( 15-C , 16-C ) :   0.9684 B( 15-C , 19-C ) :   0.9533 B( 15-C , 20-H ) :   1.0022 
B( 15-C , 21-H ) :   0.9956 B( 16-C , 17-C ) :   0.9576 B( 16-C , 22-H ) :   0.9930 
B( 16-C , 23-H ) :   0.9898 B( 17-C , 18-C ) :   0.9758 B( 17-C , 24-H ) :   0.9786 
B( 17-C , 25-H ) :   1.0053 B( 18-C , 19-C ) :   0.9678 B( 18-C , 26-H ) :   0.9935 
B( 18-C , 27-H ) :   0.9946 B( 19-C , 28-H ) :   0.9945 B( 19-C , 29-H ) :   0.9991 
B( 30-C , 31-C ) :   0.9673 B( 30-C , 34-C ) :   0.9674 B( 30-C , 35-H ) :   1.0003 
B( 30-C , 36-H ) :   0.9899 B( 31-C , 32-C ) :   0.9640 B( 31-C , 37-H ) :   0.9848 
B( 31-C , 38-H ) :   0.9925 B( 32-C , 33-C ) :   0.9727 B( 32-C , 39-H ) :   0.9978 
B( 32-C , 40-H ) :   0.9945 B( 33-C , 34-C ) :   0.9636 B( 33-C , 41-H ) :   0.9933 
B( 33-C , 42-H ) :   0.9903 B( 34-C , 43-H ) :   0.9964 B( 34-C , 44-H ) :   0.9833 
B( 45-C , 46-C ) :   0.9528 B( 45-C , 49-C ) :   0.9446 B( 45-C , 50-H ) :   0.9939 
B( 45-C , 51-H ) :   1.0021 B( 46-C , 47-C ) :   0.9813 B( 46-C , 52-H ) :   0.9978 
B( 46-C , 53-H ) :   0.9848 B( 47-C , 48-C ) :   0.9711 B( 47-C , 54-H ) :   0.9982 
B( 47-C , 55-H ) :   0.9832 B( 48-C , 49-C ) :   0.9656 B( 48-C , 56-H ) :   0.9964 
B( 48-C , 57-H ) :   0.9926 B( 49-C , 58-H ) :   0.9820 B( 49-C , 59-H ) :   0.9990 
B( 60-C , 61-C ) :   0.9672 B( 60-C , 64-C ) :   0.9645 B( 60-C , 65-H ) :   0.9909 
B( 60-C , 66-H ) :   0.9956 B( 61-C , 62-C ) :   0.9666 B( 61-C , 67-H ) :   0.9875 
B( 61-C , 68-H ) :   0.9967 B( 62-C , 63-C ) :   0.9684 B( 62-C , 69-H ) :   0.9885 
B( 62-C , 70-H ) :   0.9936 B( 63-C , 64-C ) :   0.9612 B( 63-C , 71-H ) :   0.9915 
B( 63-C , 72-H ) :   0.9945 B( 64-C , 73-H ) :   0.9950 B( 64-C , 74-H ) :   0.9906 
B( 75-C , 76-C ) :   0.9759 B( 75-C , 79-C ) :   0.9711 B( 75-C , 80-H ) :   0.9799 
B( 75-C , 81-H ) :   1.0003 B( 76-C , 77-C ) :   0.9658 B( 76-C , 82-H ) :   0.9890 
B( 76-C , 83-H ) :   0.9863 B( 77-C , 78-C ) :   0.9754 B( 77-C , 84-H ) :   0.9959 
B( 77-C , 85-H ) :   0.9863 B( 78-C , 79-C ) :   0.9771 B( 78-C , 86-H ) :   0.9877 
B( 78-C , 87-H ) :   0.9901 B( 79-C , 88-H ) :   0.9949 B( 79-C , 89-H ) :   0.9916 


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

Total SCF time: 0 days 0 hours 3 min 46 sec 

Total time                  ....     226.950 sec
Sum of individual times     ....     222.894 sec  ( 98.2%)

Fock matrix formation       ....     209.272 sec  ( 92.2%)
  Split-RI-J                ....      19.676 sec  (  9.4% of F)
  Chain of spheres X        ....     188.694 sec  ( 90.2% of F)
Diagonalization             ....       2.152 sec  (  0.9%)
Density matrix formation    ....       0.357 sec  (  0.2%)
Population analysis         ....       0.531 sec  (  0.2%)
Initial guess               ....       1.925 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.669 sec  (  0.7%)
SOSCF solution              ....       2.013 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 286.6 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 (    0.127 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.855 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 (    1.819 sec)
  Aux angular momentum 1               ... done (    2.709 sec)
  Aux angular momentum 2               ... done (    2.775 sec)
  Aux angular momentum 3               ... done (    1.786 sec)
  Aux angular momentum 4               ... done (    0.747 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.221 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.772 sec

IA-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.440 sec

  Phase 2 completed in     7.867 sec
RI-Integral transformation completed in    18.097 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 =  1262.815 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.064930984 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                  ...    24145
Total number of batches                      ...      417
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4110.6 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6494e-01 (   8.6 sec)
     CP-SCF ITERATION   1:   3.5022e-02 (   8.8 sec)
     CP-SCF ITERATION   2:   7.6822e-03 (   9.0 sec)
     CP-SCF ITERATION   3:   1.4663e-03 (   8.9 sec)
     CP-SCF ITERATION   4:   4.0602e-04 (   9.0 sec)
     CP-SCF ITERATION   5:   8.7021e-05 (   8.9 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                  ...   405187
Total number of batches                      ...     6373
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4502
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 :   -0.119164
   1 C :   -0.184202
   2 C :   -0.207993
   3 C :   -0.092725
   4 C :   -0.209894
   5 H :    0.073260
   6 H :    0.065123
   7 H :    0.080258
   8 H :    0.095678
   9 H :    0.092511
  10 H :    0.080845
  11 H :    0.084981
  12 H :    0.073521
  13 H :    0.079124
  14 H :    0.090105
  15 C :   -0.161566
  16 C :   -0.122413
  17 C :   -0.204898
  18 C :   -0.142485
  19 C :   -0.205181
  20 H :    0.075110
  21 H :    0.089251
  22 H :    0.036111
  23 H :    0.097268
  24 H :    0.120176
  25 H :    0.079947
  26 H :    0.091278
  27 H :    0.085320
  28 H :    0.081123
  29 H :    0.080577
  30 C :   -0.186172
  31 C :   -0.075442
  32 C :   -0.186378
  33 C :   -0.181994
  34 C :   -0.175710
  35 H :    0.081846
  36 H :    0.090133
  37 H :    0.042741
  38 H :    0.071700
  39 H :    0.076096
  40 H :    0.086656
  41 H :    0.091894
  42 H :    0.085622
  43 H :    0.077563
  44 H :    0.101449
  45 C :   -0.154527
  46 C :   -0.217756
  47 C :   -0.139896
  48 C :   -0.147460
  49 C :   -0.206275
  50 H :    0.086491
  51 H :    0.064344
  52 H :    0.087447
  53 H :    0.099969
  54 H :    0.079617
  55 H :    0.095000
  56 H :    0.083217
  57 H :    0.088890
  58 H :    0.095990
  59 H :    0.085643
  60 C :   -0.194122
  61 C :   -0.187947
  62 C :   -0.179592
  63 C :   -0.197715
  64 C :   -0.119684
  65 H :    0.089969
  66 H :    0.084425
  67 H :    0.098899
  68 H :    0.086370
  69 H :    0.088226
  70 H :    0.093766
  71 H :    0.093004
  72 H :    0.080237
  73 H :    0.079556
  74 H :    0.083772
  75 C :   -0.158295
  76 C :   -0.179403
  77 C :   -0.159794
  78 C :   -0.188527
  79 C :   -0.156969
  80 H :    0.100014
  81 H :    0.074074
  82 H :    0.093781
  83 H :    0.079548
  84 H :    0.059367
  85 H :    0.096954
  86 H :    0.092935
  87 H :    0.083047
  88 H :    0.074860
  89 H :    0.087499
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.259982
   1 C :   -0.253918
   2 C :   -0.243653
   3 C :   -0.241168
   4 C :   -0.253877
   5 H :    0.130709
   6 H :    0.131096
   7 H :    0.126481
   8 H :    0.123967
   9 H :    0.118703
  10 H :    0.129685
  11 H :    0.117358
  12 H :    0.127896
  13 H :    0.125830
  14 H :    0.118165
  15 C :   -0.265152
  16 C :   -0.252368
  17 C :   -0.254616
  18 C :   -0.231680
  19 C :   -0.243584
  20 H :    0.119041
  21 H :    0.125077
  22 H :    0.133997
  23 H :    0.134274
  24 H :    0.117805
  25 H :    0.138386
  26 H :    0.117913
  27 H :    0.127495
  28 H :    0.121980
  29 H :    0.115864
  30 C :   -0.259871
  31 C :   -0.247390
  32 C :   -0.250100
  33 C :   -0.249062
  34 C :   -0.253299
  35 H :    0.130523
  36 H :    0.125854
  37 H :    0.121752
  38 H :    0.130629
  39 H :    0.128611
  40 H :    0.115011
  41 H :    0.122958
  42 H :    0.126415
  43 H :    0.127603
  44 H :    0.125522
  45 C :   -0.270881
  46 C :   -0.244004
  47 C :   -0.262045
  48 C :   -0.237313
  49 C :   -0.243859
  50 H :    0.124567
  51 H :    0.122872
  52 H :    0.131971
  53 H :    0.126993
  54 H :    0.127483
  55 H :    0.128254
  56 H :    0.124426
  57 H :    0.126692
  58 H :    0.127409
  59 H :    0.120727
  60 C :   -0.263447
  61 C :   -0.241940
  62 C :   -0.237574
  63 C :   -0.221239
  64 C :   -0.256557
  65 H :    0.130708
  66 H :    0.127988
  67 H :    0.124419
  68 H :    0.119388
  69 H :    0.122536
  70 H :    0.117051
  71 H :    0.098491
  72 H :    0.123563
  73 H :    0.132166
  74 H :    0.123677
  75 C :   -0.243015
  76 C :   -0.247214
  77 C :   -0.253541
  78 C :   -0.232287
  79 C :   -0.253617
  80 H :    0.128890
  81 H :    0.123683
  82 H :    0.126028
  83 H :    0.125769
  84 H :    0.123318
  85 H :    0.120261
  86 H :    0.121179
  87 H :    0.122102
  88 H :    0.122773
  89 H :    0.116267

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.750016  s :     2.750016
      pz      :     1.004887  p :     2.998595
      px      :     0.989551
      py      :     1.004157
      dz2     :     0.105354  d :     0.458408
      dxz     :     0.115135
      dyz     :     0.082765
      dx2y2   :     0.048317
      dxy     :     0.106836
      f0      :     0.009230  f :     0.052964
      f+1     :     0.012857
      f-1     :     0.006486
      f+2     :     0.006635
      f-2     :     0.006196
      f+3     :     0.007369
      f-3     :     0.004190
  1 C s       :     2.760666  s :     2.760666
      pz      :     0.989091  p :     2.996716
      px      :     1.002328
      py      :     1.005297
      dz2     :     0.085714  d :     0.446463
      dxz     :     0.102549
      dyz     :     0.078057
      dx2y2   :     0.100895
      dxy     :     0.079248
      f0      :     0.005246  f :     0.050072
      f+1     :     0.010409
      f-1     :     0.005545
      f+2     :     0.006670
      f-2     :     0.008414
      f+3     :     0.005076
      f-3     :     0.008711
  2 C s       :     2.768097  s :     2.768097
      pz      :     1.001366  p :     2.993426
      px      :     0.989875
      py      :     1.002185
      dz2     :     0.095576  d :     0.432877
      dxz     :     0.107002
      dyz     :     0.078352
      dx2y2   :     0.042359
      dxy     :     0.109587
      f0      :     0.010432  f :     0.049253
      f+1     :     0.008536
      f-1     :     0.004296
      f+2     :     0.009230
      f-2     :     0.007132
      f+3     :     0.006013
      f-3     :     0.003615
  3 C s       :     2.750795  s :     2.750795
      pz      :     0.997795  p :     3.004844
      px      :     0.995674
      py      :     1.011375
      dz2     :     0.089542  d :     0.435192
      dxz     :     0.092869
      dyz     :     0.082174
      dx2y2   :     0.093699
      dxy     :     0.076908
      f0      :     0.007510  f :     0.050337
      f+1     :     0.007722
      f-1     :     0.007058
      f+2     :     0.008568
      f-2     :     0.005441
      f+3     :     0.005438
      f-3     :     0.008601
  4 C s       :     2.749507  s :     2.749507
      pz      :     0.997878  p :     2.994652
      px      :     0.989949
      py      :     1.006825
      dz2     :     0.100487  d :     0.457127
      dxz     :     0.109891
      dyz     :     0.087670
      dx2y2   :     0.062760
      dxy     :     0.096320
      f0      :     0.009568  f :     0.052592
      f+1     :     0.010639
      f-1     :     0.007083
      f+2     :     0.006536
      f-2     :     0.006125
      f+3     :     0.007387
      f-3     :     0.005253
  5 H s       :     0.805622  s :     0.805622
      pz      :     0.014868  p :     0.063669
      px      :     0.020342
      py      :     0.028459
  6 H s       :     0.807363  s :     0.807363
      pz      :     0.020385  p :     0.061541
      px      :     0.018681
      py      :     0.022475
  7 H s       :     0.809618  s :     0.809618
      pz      :     0.028411  p :     0.063901
      px      :     0.014588
      py      :     0.020902
  8 H s       :     0.814027  s :     0.814027
      pz      :     0.015477  p :     0.062006
      px      :     0.013105
      py      :     0.033423
  9 H s       :     0.816837  s :     0.816837
      pz      :     0.017625  p :     0.064460
      px      :     0.022770
      py      :     0.024065
 10 H s       :     0.811617  s :     0.811617
      pz      :     0.014010  p :     0.058698
      px      :     0.017140
      py      :     0.027548
 11 H s       :     0.811867  s :     0.811867
      pz      :     0.017213  p :     0.070775
      px      :     0.017291
      py      :     0.036271
 12 H s       :     0.803179  s :     0.803179
      pz      :     0.027548  p :     0.068925
      px      :     0.017433
      py      :     0.023943
 13 H s       :     0.809123  s :     0.809123
      pz      :     0.014656  p :     0.065047
      px      :     0.019186
      py      :     0.031204
 14 H s       :     0.814596  s :     0.814596
      pz      :     0.025419  p :     0.067239
      px      :     0.018028
      py      :     0.023792
 15 C s       :     2.747628  s :     2.747628
      pz      :     0.986185  p :     3.004429
      px      :     1.007474
      py      :     1.010770
      dz2     :     0.089221  d :     0.460847
      dxz     :     0.108344
      dyz     :     0.110127
      dx2y2   :     0.078760
      dxy     :     0.074395
      f0      :     0.010315  f :     0.052248
      f+1     :     0.006129
      f-1     :     0.008781
      f+2     :     0.006949
      f-2     :     0.007459
      f+3     :     0.006058
      f-3     :     0.006558
 16 C s       :     2.772204  s :     2.772204
      pz      :     1.008568  p :     2.995032
      px      :     0.995403
      py      :     0.991061
      dz2     :     0.109168  d :     0.435755
      dxz     :     0.070005
      dyz     :     0.103685
      dx2y2   :     0.073115
      dxy     :     0.079782
      f0      :     0.007155  f :     0.049378
      f+1     :     0.009017
      f-1     :     0.011457
      f+2     :     0.005180
      f-2     :     0.006556
      f+3     :     0.005947
      f-3     :     0.004066
 17 C s       :     2.763268  s :     2.763268
      pz      :     0.988391  p :     3.009369
      px      :     1.017445
      py      :     1.003534
      dz2     :     0.067538  d :     0.433011
      dxz     :     0.108622
      dyz     :     0.101588
      dx2y2   :     0.074265
      dxy     :     0.080997
      f0      :     0.006670  f :     0.048969
      f+1     :     0.005462
      f-1     :     0.009729
      f+2     :     0.007703
      f-2     :     0.006575
      f+3     :     0.004615
      f-3     :     0.008216
 18 C s       :     2.766747  s :     2.766747
      pz      :     0.986273  p :     3.003222
      px      :     1.009696
      py      :     1.007253
      dz2     :     0.113297  d :     0.415034
      dxz     :     0.069800
      dyz     :     0.087394
      dx2y2   :     0.091137
      dxy     :     0.053406
      f0      :     0.007593  f :     0.046676
      f+1     :     0.007213
      f-1     :     0.009673
      f+2     :     0.006339
      f-2     :     0.007016
      f+3     :     0.006527
      f-3     :     0.002313
 19 C s       :     2.772164  s :     2.772164
      pz      :     0.971835  p :     2.986586
      px      :     1.013114
      py      :     1.001637
      dz2     :     0.076116  d :     0.436155
      dxz     :     0.083782
      dyz     :     0.113612
      dx2y2   :     0.092430
      dxy     :     0.070216
      f0      :     0.009235  f :     0.048679
      f+1     :     0.005474
      f-1     :     0.007122
      f+2     :     0.005105
      f-2     :     0.008010
      f+3     :     0.004815
      f-3     :     0.008919
 20 H s       :     0.808101  s :     0.808101
      pz      :     0.020904  p :     0.072858
      px      :     0.024184
      py      :     0.027769
 21 H s       :     0.811387  s :     0.811387
      pz      :     0.020074  p :     0.063536
      px      :     0.028777
      py      :     0.014685
 22 H s       :     0.804759  s :     0.804759
      pz      :     0.013450  p :     0.061244
      px      :     0.034855
      py      :     0.012940
 23 H s       :     0.806793  s :     0.806793
      pz      :     0.014041  p :     0.058933
      px      :     0.020014
      py      :     0.024878
 24 H s       :     0.813308  s :     0.813308
      pz      :     0.026104  p :     0.068887
      px      :     0.026086
      py      :     0.016697
 25 H s       :     0.799063  s :     0.799063
      pz      :     0.020658  p :     0.062551
      px      :     0.025217
      py      :     0.016676
 26 H s       :     0.810646  s :     0.810646
      pz      :     0.017973  p :     0.071441
      px      :     0.018872
      py      :     0.034596
 27 H s       :     0.806522  s :     0.806522
      pz      :     0.015132  p :     0.065983
      px      :     0.036656
      py      :     0.014195
 28 H s       :     0.818888  s :     0.818888
      pz      :     0.023320  p :     0.059131
      px      :     0.016599
      py      :     0.019213
 29 H s       :     0.817991  s :     0.817991
      pz      :     0.017493  p :     0.066145
      px      :     0.032676
      py      :     0.015975
 30 C s       :     2.758752  s :     2.758752
      pz      :     0.995440  p :     2.991767
      px      :     1.001585
      py      :     0.994742
      dz2     :     0.090705  d :     0.457229
      dxz     :     0.114607
      dyz     :     0.068553
      dx2y2   :     0.091016
      dxy     :     0.092347
      f0      :     0.007273  f :     0.052123
      f+1     :     0.007215
      f-1     :     0.008057
      f+2     :     0.007626
      f-2     :     0.007856
      f+3     :     0.008629
      f-3     :     0.005468
 31 C s       :     2.757880  s :     2.757880
      pz      :     1.003771  p :     3.001073
      px      :     0.994440
      py      :     1.002861
      dz2     :     0.091056  d :     0.436232
      dxz     :     0.079882
      dyz     :     0.114141
      dx2y2   :     0.103193
      dxy     :     0.047961
      f0      :     0.010365  f :     0.052205
      f+1     :     0.006703
      f-1     :     0.007370
      f+2     :     0.007124
      f-2     :     0.009179
      f+3     :     0.005548
      f-3     :     0.005917
 32 C s       :     2.753998  s :     2.753998
      pz      :     0.987908  p :     2.995762
      px      :     1.003346
      py      :     1.004509
      dz2     :     0.102157  d :     0.449218
      dxz     :     0.071008
      dyz     :     0.077776
      dx2y2   :     0.080888
      dxy     :     0.117389
      f0      :     0.004217  f :     0.051121
      f+1     :     0.007715
      f-1     :     0.008810
      f+2     :     0.008158
      f-2     :     0.006639
      f+3     :     0.006784
      f-3     :     0.008800
 33 C s       :     2.765071  s :     2.765071
      pz      :     1.000218  p :     2.996123
      px      :     1.000649
      py      :     0.995256
      dz2     :     0.095446  d :     0.438438
      dxz     :     0.110000
      dyz     :     0.069136
      dx2y2   :     0.113311
      dxy     :     0.050545
      f0      :     0.008081  f :     0.049430
      f+1     :     0.006518
      f-1     :     0.008661
      f+2     :     0.006921
      f-2     :     0.007406
      f+3     :     0.006340
      f-3     :     0.005504
 34 C s       :     2.768109  s :     2.768109
      pz      :     0.994231  p :     2.995685
      px      :     0.992879
      py      :     1.008575
      dz2     :     0.107191  d :     0.439638
      dxz     :     0.056118
      dyz     :     0.108592
      dx2y2   :     0.091214
      dxy     :     0.076523
      f0      :     0.008284  f :     0.049867
      f+1     :     0.008383
      f-1     :     0.007290
      f+2     :     0.004501
      f-2     :     0.007541
      f+3     :     0.004825
      f-3     :     0.009043
 35 H s       :     0.807551  s :     0.807551
      pz      :     0.025167  p :     0.061925
      px      :     0.023331
      py      :     0.013428
 36 H s       :     0.811509  s :     0.811509
      pz      :     0.014036  p :     0.062637
      px      :     0.017284
      py      :     0.031317
 37 H s       :     0.808122  s :     0.808122
      pz      :     0.025367  p :     0.070126
      px      :     0.014448
      py      :     0.030310
 38 H s       :     0.807074  s :     0.807074
      pz      :     0.015870  p :     0.062297
      px      :     0.031573
      py      :     0.014855
 39 H s       :     0.809998  s :     0.809998
      pz      :     0.030300  p :     0.061391
      px      :     0.015107
      py      :     0.015984
 40 H s       :     0.812873  s :     0.812873
      pz      :     0.017518  p :     0.072116
      px      :     0.029838
      py      :     0.024759
 41 H s       :     0.814343  s :     0.814343
      pz      :     0.018565  p :     0.062699
      px      :     0.030367
      py      :     0.013767
 42 H s       :     0.812223  s :     0.812223
      pz      :     0.013213  p :     0.061362
      px      :     0.014225
      py      :     0.033924
 43 H s       :     0.813053  s :     0.813053
      pz      :     0.012539  p :     0.059343
      px      :     0.031353
      py      :     0.015452
 44 H s       :     0.813503  s :     0.813503
      pz      :     0.029306  p :     0.060975
      px      :     0.013120
      py      :     0.018549
 45 C s       :     2.774203  s :     2.774203
      pz      :     1.003699  p :     2.992415
      px      :     1.004622
      py      :     0.984094
      dz2     :     0.105432  d :     0.455627
      dxz     :     0.099214
      dyz     :     0.094963
      dx2y2   :     0.108887
      dxy     :     0.047132
      f0      :     0.011528  f :     0.048636
      f+1     :     0.006246
      f-1     :     0.005722
      f+2     :     0.006963
      f-2     :     0.007959
      f+3     :     0.005286
      f-3     :     0.004933
 46 C s       :     2.791589  s :     2.791589
      pz      :     0.992695  p :     2.989805
      px      :     1.002230
      py      :     0.994880
      dz2     :     0.068213  d :     0.416733
      dxz     :     0.070988
      dyz     :     0.118664
      dx2y2   :     0.083807
      dxy     :     0.075061
      f0      :     0.006699  f :     0.045876
      f+1     :     0.004703
      f-1     :     0.008130
      f+2     :     0.005933
      f-2     :     0.008852
      f+3     :     0.004078
      f-3     :     0.007483
 47 C s       :     2.758716  s :     2.758716
      pz      :     1.006986  p :     3.004673
      px      :     1.006869
      py      :     0.990819
      dz2     :     0.097404  d :     0.447613
      dxz     :     0.117605
      dyz     :     0.071736
      dx2y2   :     0.081747
      dxy     :     0.079121
      f0      :     0.008377  f :     0.051042
      f+1     :     0.005822
      f-1     :     0.010012
      f+2     :     0.009138
      f-2     :     0.006056
      f+3     :     0.007537
      f-3     :     0.004101
 48 C s       :     2.774123  s :     2.774123
      pz      :     1.002703  p :     2.991200
      px      :     1.007956
      py      :     0.980541
      dz2     :     0.102017  d :     0.425231
      dxz     :     0.062360
      dyz     :     0.118975
      dx2y2   :     0.088743
      dxy     :     0.053136
      f0      :     0.008316  f :     0.046759
      f+1     :     0.007723
      f-1     :     0.008416
      f+2     :     0.004480
      f-2     :     0.007479
      f+3     :     0.006825
      f-3     :     0.003521
 49 C s       :     2.783247  s :     2.783247
      pz      :     1.009705  p :     3.005095
      px      :     1.011337
      py      :     0.984054
      dz2     :     0.100444  d :     0.409686
      dxz     :     0.079939
      dyz     :     0.058599
      dx2y2   :     0.071030
      dxy     :     0.099674
      f0      :     0.004782  f :     0.045830
      f+1     :     0.008965
      f-1     :     0.005416
      f+2     :     0.009638
      f-2     :     0.005225
      f+3     :     0.005218
      f-3     :     0.006587
 50 H s       :     0.814148  s :     0.814148
      pz      :     0.015774  p :     0.061285
      px      :     0.031985
      py      :     0.013525
 51 H s       :     0.815952  s :     0.815952
      pz      :     0.015687  p :     0.061176
      px      :     0.013444
      py      :     0.032045
 52 H s       :     0.810661  s :     0.810661
      pz      :     0.022101  p :     0.057368
      px      :     0.013751
      py      :     0.021516
 53 H s       :     0.816065  s :     0.816065
      pz      :     0.013316  p :     0.056941
      px      :     0.030401
      py      :     0.013225
 54 H s       :     0.804973  s :     0.804973
      pz      :     0.023613  p :     0.067544
      px      :     0.028776
      py      :     0.015155
 55 H s       :     0.809242  s :     0.809242
      pz      :     0.013154  p :     0.062504
      px      :     0.017123
      py      :     0.032228
 56 H s       :     0.809576  s :     0.809576
      pz      :     0.014767  p :     0.065998
      px      :     0.036782
      py      :     0.014449
 57 H s       :     0.809891  s :     0.809891
      pz      :     0.026486  p :     0.063418
      px      :     0.015435
      py      :     0.021496
 58 H s       :     0.816607  s :     0.816607
      pz      :     0.010920  p :     0.055984
      px      :     0.022536
      py      :     0.022528
 59 H s       :     0.811596  s :     0.811596
      pz      :     0.032314  p :     0.067677
      px      :     0.020749
      py      :     0.014614
 60 C s       :     2.780405  s :     2.780405
      pz      :     0.986345  p :     2.986808
      px      :     1.009475
      py      :     0.990988
      dz2     :     0.122881  d :     0.447161
      dxz     :     0.083104
      dyz     :     0.038699
      dx2y2   :     0.097005
      dxy     :     0.105473
      f0      :     0.005234  f :     0.049073
      f+1     :     0.008423
      f-1     :     0.003861
      f+2     :     0.006237
      f-2     :     0.010137
      f+3     :     0.008829
      f-3     :     0.006353
 61 C s       :     2.789761  s :     2.789761
      pz      :     1.005616  p :     3.006442
      px      :     0.987866
      py      :     1.012960
      dz2     :     0.082121  d :     0.403691
      dxz     :     0.063331
      dyz     :     0.096583
      dx2y2   :     0.082040
      dxy     :     0.079616
      f0      :     0.005018  f :     0.042046
      f+1     :     0.007245
      f-1     :     0.006398
      f+2     :     0.006139
      f-2     :     0.005482
      f+3     :     0.004530
      f-3     :     0.007235
 62 C s       :     2.792610  s :     2.792610
      pz      :     1.000162  p :     3.006305
      px      :     0.991164
      py      :     1.014979
      dz2     :     0.091705  d :     0.397378
      dxz     :     0.098898
      dyz     :     0.045953
      dx2y2   :     0.102413
      dxy     :     0.058409
      f0      :     0.005134  f :     0.041282
      f+1     :     0.007231
      f-1     :     0.005979
      f+2     :     0.005169
      f-2     :     0.005292
      f+3     :     0.004472
      f-3     :     0.008004
 63 C s       :     2.784135  s :     2.784135
      pz      :     1.017685  p :     3.006075
      px      :     0.987252
      py      :     1.001138
      dz2     :     0.095352  d :     0.389709
      dxz     :     0.066208
      dyz     :     0.056471
      dx2y2   :     0.071370
      dxy     :     0.100308
      f0      :     0.005252  f :     0.041320
      f+1     :     0.005169
      f-1     :     0.005516
      f+2     :     0.006859
      f-2     :     0.005863
      f+3     :     0.007634
      f-3     :     0.005027
 64 C s       :     2.766962  s :     2.766962
      pz      :     1.001653  p :     3.007338
      px      :     1.016302
      py      :     0.989383
      dz2     :     0.067313  d :     0.433341
      dxz     :     0.106919
      dyz     :     0.095132
      dx2y2   :     0.094022
      dxy     :     0.069956
      f0      :     0.007939  f :     0.048917
      f+1     :     0.007755
      f-1     :     0.004530
      f+2     :     0.007365
      f-2     :     0.007860
      f+3     :     0.006163
      f-3     :     0.007305
 65 H s       :     0.817467  s :     0.817467
      pz      :     0.031220  p :     0.051826
      px      :     0.010315
      py      :     0.010290
 66 H s       :     0.811818  s :     0.811818
      pz      :     0.012993  p :     0.060194
      px      :     0.015456
      py      :     0.031745
 67 H s       :     0.816278  s :     0.816278
      pz      :     0.012255  p :     0.059303
      px      :     0.031948
      py      :     0.015101
 68 H s       :     0.813601  s :     0.813601
      pz      :     0.027825  p :     0.067011
      px      :     0.015642
      py      :     0.023544
 69 H s       :     0.817962  s :     0.817962
      pz      :     0.028670  p :     0.059502
      px      :     0.017588
      py      :     0.013244
 70 H s       :     0.815611  s :     0.815611
      pz      :     0.014419  p :     0.067338
      px      :     0.014717
      py      :     0.038202
 71 H s       :     0.824014  s :     0.824014
      pz      :     0.039240  p :     0.077495
      px      :     0.019008
      py      :     0.019247
 72 H s       :     0.816243  s :     0.816243
      pz      :     0.014291  p :     0.060194
      px      :     0.020721
      py      :     0.025182
 73 H s       :     0.805140  s :     0.805140
      pz      :     0.018581  p :     0.062694
      px      :     0.013409
      py      :     0.030704
 74 H s       :     0.809415  s :     0.809415
      pz      :     0.022878  p :     0.066908
      px      :     0.027676
      py      :     0.016354
 75 C s       :     2.770002  s :     2.770002
      pz      :     1.019274  p :     3.000015
      px      :     0.996598
      py      :     0.984143
      dz2     :     0.092866  d :     0.425178
      dxz     :     0.054836
      dyz     :     0.091594
      dx2y2   :     0.104522
      dxy     :     0.081359
      f0      :     0.004335  f :     0.047820
      f+1     :     0.007722
      f-1     :     0.007280
      f+2     :     0.007531
      f-2     :     0.007142
      f+3     :     0.007696
      f-3     :     0.006114
 76 C s       :     2.787299  s :     2.787299
      pz      :     0.997278  p :     2.989028
      px      :     1.010255
      py      :     0.981494
      dz2     :     0.083054  d :     0.425633
      dxz     :     0.070836
      dyz     :     0.082916
      dx2y2   :     0.091774
      dxy     :     0.097054
      f0      :     0.005066  f :     0.045254
      f+1     :     0.006095
      f-1     :     0.004511
      f+2     :     0.007709
      f-2     :     0.006717
      f+3     :     0.006907
      f-3     :     0.008250
 77 C s       :     2.778960  s :     2.778960
      pz      :     1.002856  p :     3.003798
      px      :     1.012703
      py      :     0.988239
      dz2     :     0.060419  d :     0.425452
      dxz     :     0.112581
      dyz     :     0.086789
      dx2y2   :     0.110516
      dxy     :     0.055148
      f0      :     0.006053  f :     0.045331
      f+1     :     0.007988
      f-1     :     0.004539
      f+2     :     0.007220
      f-2     :     0.006245
      f+3     :     0.005537
      f-3     :     0.007749
 78 C s       :     2.783746  s :     2.783746
      pz      :     0.994088  p :     2.989920
      px      :     1.006963
      py      :     0.988869
      dz2     :     0.081347  d :     0.415166
      dxz     :     0.072442
      dyz     :     0.097657
      dx2y2   :     0.090376
      dxy     :     0.073345
      f0      :     0.003999  f :     0.043454
      f+1     :     0.005333
      f-1     :     0.008495
      f+2     :     0.005892
      f-2     :     0.007805
      f+3     :     0.005201
      f-3     :     0.006728
 79 C s       :     2.752160  s :     2.752160
      pz      :     1.006839  p :     3.005178
      px      :     1.007793
      py      :     0.990546
      dz2     :     0.076991  d :     0.445537
      dxz     :     0.094948
      dyz     :     0.107770
      dx2y2   :     0.056611
      dxy     :     0.109218
      f0      :     0.008392  f :     0.050743
      f+1     :     0.006382
      f-1     :     0.007478
      f+2     :     0.006977
      f-2     :     0.007934
      f+3     :     0.006938
      f-3     :     0.006641
 80 H s       :     0.814359  s :     0.814359
      pz      :     0.011675  p :     0.056750
      px      :     0.032380
      py      :     0.012695
 81 H s       :     0.805990  s :     0.805990
      pz      :     0.031521  p :     0.070327
      px      :     0.019667
      py      :     0.019139
 82 H s       :     0.815837  s :     0.815837
      pz      :     0.032474  p :     0.058135
      px      :     0.011548
      py      :     0.014113
 83 H s       :     0.815225  s :     0.815225
      pz      :     0.017608  p :     0.059005
      px      :     0.024188
      py      :     0.017209
 84 H s       :     0.814828  s :     0.814828
      pz      :     0.024186  p :     0.061854
      px      :     0.024897
      py      :     0.012770
 85 H s       :     0.816305  s :     0.816305
      pz      :     0.017450  p :     0.063434
      px      :     0.013435
      py      :     0.032549
 86 H s       :     0.816885  s :     0.816885
      pz      :     0.014161  p :     0.061936
      px      :     0.033472
      py      :     0.014304
 87 H s       :     0.814988  s :     0.814988
      pz      :     0.030426  p :     0.062910
      px      :     0.017761
      py      :     0.014723
 88 H s       :     0.812469  s :     0.812469
      pz      :     0.017987  p :     0.064757
      px      :     0.024811
      py      :     0.021960
 89 H s       :     0.811660  s :     0.811660
      pz      :     0.028809  p :     0.072074
      px      :     0.021547
      py      :     0.021718


                      *****************************
                      * 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      6.1192     6.0000    -0.1192     4.0062     3.6921     0.3141
  1 C      6.1842     6.0000    -0.1842     3.9874     3.6654     0.3220
  2 C      6.2080     6.0000    -0.2080     4.0106     3.6860     0.3246
  3 C      6.0927     6.0000    -0.0927     3.9618     3.6510     0.3109
  4 C      6.2099     6.0000    -0.2099     4.0317     3.7122     0.3196
  5 H      0.9267     1.0000     0.0733     0.9950     0.9411     0.0539
  6 H      0.9349     1.0000     0.0651     1.0056     0.9521     0.0535
  7 H      0.9197     1.0000     0.0803     0.9874     0.9343     0.0531
  8 H      0.9043     1.0000     0.0957     0.9781     0.9242     0.0539
  9 H      0.9075     1.0000     0.0925     0.9827     0.9316     0.0511
 10 H      0.9192     1.0000     0.0808     0.9875     0.9323     0.0552
 11 H      0.9150     1.0000     0.0850     0.9965     0.9468     0.0496
 12 H      0.9265     1.0000     0.0735     0.9866     0.9347     0.0519
 13 H      0.9209     1.0000     0.0791     0.9863     0.9335     0.0527
 14 H      0.9099     1.0000     0.0901     0.9804     0.9304     0.0500
 15 C      6.1616     6.0000    -0.1616     3.9953     3.6836     0.3117
 16 C      6.1224     6.0000    -0.1224     3.9728     3.6493     0.3236
 17 C      6.2049     6.0000    -0.2049     4.0046     3.6823     0.3223
 18 C      6.1425     6.0000    -0.1425     4.0102     3.6960     0.3142
 19 C      6.2052     6.0000    -0.2052     3.9862     3.6628     0.3234
 20 H      0.9249     1.0000     0.0751     0.9931     0.9430     0.0501
 21 H      0.9107     1.0000     0.0893     0.9786     0.9268     0.0518
 22 H      0.9639     1.0000     0.0361     1.0178     0.9621     0.0557
 23 H      0.9027     1.0000     0.0973     0.9759     0.9227     0.0532
 24 H      0.8798     1.0000     0.1202     0.9753     0.9263     0.0490
 25 H      0.9201     1.0000     0.0799     0.9815     0.9261     0.0554
 26 H      0.9087     1.0000     0.0913     0.9937     0.9444     0.0493
 27 H      0.9147     1.0000     0.0853     0.9866     0.9355     0.0510
 28 H      0.9189     1.0000     0.0811     0.9843     0.9302     0.0541
 29 H      0.9194     1.0000     0.0806     0.9836     0.9320     0.0516
 30 C      6.1862     6.0000    -0.1862     4.0109     3.6931     0.3177
 31 C      6.0754     6.0000    -0.0754     3.9550     3.6426     0.3123
 32 C      6.1864     6.0000    -0.1864     4.0120     3.6953     0.3168
 33 C      6.1820     6.0000    -0.1820     4.0008     3.6818     0.3190
 34 C      6.1757     6.0000    -0.1757     3.9955     3.6752     0.3203
 35 H      0.9182     1.0000     0.0818     0.9840     0.9313     0.0527
 36 H      0.9099     1.0000     0.0901     0.9805     0.9286     0.0520
 37 H      0.9573     1.0000     0.0427     1.0057     0.9519     0.0538
 38 H      0.9283     1.0000     0.0717     0.9876     0.9352     0.0525
 39 H      0.9239     1.0000     0.0761     0.9857     0.9313     0.0544
 40 H      0.9133     1.0000     0.0867     0.9838     0.9351     0.0487
 41 H      0.9081     1.0000     0.0919     0.9815     0.9297     0.0518
 42 H      0.9144     1.0000     0.0856     0.9868     0.9339     0.0528
 43 H      0.9224     1.0000     0.0776     0.9818     0.9269     0.0549
 44 H      0.8986     1.0000     0.1014     0.9785     0.9272     0.0513
 45 C      6.1545     6.0000    -0.1545     3.9247     3.5998     0.3249
 46 C      6.2178     6.0000    -0.2178     4.0218     3.6917     0.3301
 47 C      6.1399     6.0000    -0.1399     4.0053     3.6948     0.3106
 48 C      6.1475     6.0000    -0.1475     3.9928     3.6727     0.3201
 49 C      6.2063     6.0000    -0.2063     3.9917     3.6636     0.3281
 50 H      0.9135     1.0000     0.0865     0.9832     0.9291     0.0541
 51 H      0.9357     1.0000     0.0643     0.9912     0.9352     0.0560
 52 H      0.9126     1.0000     0.0874     0.9808     0.9254     0.0554
 53 H      0.9000     1.0000     0.1000     0.9843     0.9305     0.0538
 54 H      0.9204     1.0000     0.0796     0.9868     0.9359     0.0509
 55 H      0.9050     1.0000     0.0950     0.9859     0.9347     0.0512
 56 H      0.9168     1.0000     0.0832     0.9887     0.9370     0.0518
 57 H      0.9111     1.0000     0.0889     0.9848     0.9326     0.0522
 58 H      0.9040     1.0000     0.0960     0.9816     0.9270     0.0545
 59 H      0.9144     1.0000     0.0856     0.9951     0.9443     0.0508
 60 C      6.1941     6.0000    -0.1941     4.0064     3.6821     0.3244
 61 C      6.1879     6.0000    -0.1879     4.0005     3.6750     0.3255
 62 C      6.1796     6.0000    -0.1796     3.9916     3.6652     0.3263
 63 C      6.1977     6.0000    -0.1977     4.0069     3.6819     0.3251
 64 C      6.1197     6.0000    -0.1197     3.9594     3.6452     0.3142
 65 H      0.9100     1.0000     0.0900     0.9790     0.9227     0.0563
 66 H      0.9156     1.0000     0.0844     0.9797     0.9258     0.0539
 67 H      0.9011     1.0000     0.0989     0.9818     0.9279     0.0539
 68 H      0.9136     1.0000     0.0864     0.9855     0.9331     0.0525
 69 H      0.9118     1.0000     0.0882     0.9838     0.9294     0.0545
 70 H      0.9062     1.0000     0.0938     0.9827     0.9313     0.0514
 71 H      0.9070     1.0000     0.0930     0.9862     0.9381     0.0481
 72 H      0.9198     1.0000     0.0802     0.9839     0.9296     0.0543
 73 H      0.9204     1.0000     0.0796     0.9969     0.9441     0.0529
 74 H      0.9162     1.0000     0.0838     0.9873     0.9368     0.0504
 75 C      6.1583     6.0000    -0.1583     4.0142     3.6960     0.3182
 76 C      6.1794     6.0000    -0.1794     4.0042     3.6771     0.3271
 77 C      6.1598     6.0000    -0.1598     3.9950     3.6737     0.3213
 78 C      6.1885     6.0000    -0.1885     4.0259     3.6990     0.3269
 79 C      6.1570     6.0000    -0.1570     4.0107     3.7005     0.3103
 80 H      0.9000     1.0000     0.1000     0.9806     0.9277     0.0528
 81 H      0.9259     1.0000     0.0741     0.9917     0.9399     0.0519
 82 H      0.9062     1.0000     0.0938     0.9839     0.9303     0.0536
 83 H      0.9205     1.0000     0.0795     0.9854     0.9311     0.0543
 84 H      0.9406     1.0000     0.0594     0.9914     0.9346     0.0568
 85 H      0.9030     1.0000     0.0970     0.9851     0.9339     0.0512
 86 H      0.9071     1.0000     0.0929     0.9840     0.9315     0.0525
 87 H      0.9170     1.0000     0.0830     0.9852     0.9325     0.0527
 88 H      0.9251     1.0000     0.0749     0.9841     0.9323     0.0518
 89 H      0.9125     1.0000     0.0875     0.9864     0.9380     0.0485

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9050 B(  0-C ,  4-C ) :   0.9249 B(  0-C ,  5-H ) :   0.9600 
B(  0-C ,  6-H ) :   0.9498 B(  1-C ,  2-C ) :   0.9008 B(  1-C ,  7-H ) :   0.9574 
B(  1-C ,  8-H ) :   0.9497 B(  2-C ,  3-C ) :   0.9083 B(  2-C ,  9-H ) :   0.9484 
B(  2-C , 10-H ) :   0.9498 B(  3-C ,  4-C ) :   0.8892 B(  3-C , 11-H ) :   0.9596 
B(  3-C , 12-H ) :   0.9599 B(  4-C , 13-H ) :   0.9548 B(  4-C , 14-H ) :   0.9603 
B( 15-C , 16-C ) :   0.9080 B( 15-C , 19-C ) :   0.8935 B( 15-C , 20-H ) :   0.9629 
B( 15-C , 21-H ) :   0.9546 B( 16-C , 17-C ) :   0.8949 B( 16-C , 22-H ) :   0.9492 
B( 16-C , 23-H ) :   0.9462 B( 17-C , 18-C ) :   0.9155 B( 17-C , 24-H ) :   0.9396 
B( 17-C , 25-H ) :   0.9601 B( 18-C , 19-C ) :   0.9020 B( 18-C , 26-H ) :   0.9551 
B( 18-C , 27-H ) :   0.9540 B( 19-C , 28-H ) :   0.9514 B( 19-C , 29-H ) :   0.9582 
B( 30-C , 31-C ) :   0.9057 B( 30-C , 34-C ) :   0.9071 B( 30-C , 35-H ) :   0.9584 
B( 30-C , 36-H ) :   0.9484 B( 31-C , 32-C ) :   0.9011 B( 31-C , 37-H ) :   0.9440 
B( 31-C , 38-H ) :   0.9506 B( 32-C , 33-C ) :   0.9119 B( 32-C , 39-H ) :   0.9545 
B( 32-C , 40-H ) :   0.9563 B( 33-C , 34-C ) :   0.9021 B( 33-C , 41-H ) :   0.9518 
B( 33-C , 42-H ) :   0.9484 B( 34-C , 43-H ) :   0.9524 B( 34-C , 44-H ) :   0.9423 
B( 45-C , 46-C ) :   0.8884 B( 45-C , 49-C ) :   0.8851 B( 45-C , 50-H ) :   0.9506 
B( 45-C , 51-H ) :   0.9576 B( 46-C , 47-C ) :   0.9197 B( 46-C , 52-H ) :   0.9529 
B( 46-C , 53-H ) :   0.9417 B( 47-C , 48-C ) :   0.9110 B( 47-C , 54-H ) :   0.9578 
B( 47-C , 55-H ) :   0.9428 B( 48-C , 49-C ) :   0.8993 B( 48-C , 56-H ) :   0.9553 
B( 48-C , 57-H ) :   0.9512 B( 49-C , 58-H ) :   0.9380 B( 49-C , 59-H ) :   0.9582 
B( 60-C , 61-C ) :   0.9036 B( 60-C , 64-C ) :   0.9064 B( 60-C , 65-H ) :   0.9456 
B( 60-C , 66-H ) :   0.9524 B( 61-C , 62-C ) :   0.9037 B( 61-C , 67-H ) :   0.9443 
B( 61-C , 68-H ) :   0.9550 B( 62-C , 63-C ) :   0.9034 B( 62-C , 69-H ) :   0.9451 
B( 62-C , 70-H ) :   0.9527 B( 63-C , 64-C ) :   0.8963 B( 63-C , 71-H ) :   0.9540 
B( 63-C , 72-H ) :   0.9512 B( 64-C , 73-H ) :   0.9529 B( 64-C , 74-H ) :   0.9507 
B( 75-C , 76-C ) :   0.9112 B( 75-C , 79-C ) :   0.9111 B( 75-C , 80-H ) :   0.9377 
B( 75-C , 81-H ) :   0.9595 B( 76-C , 77-C ) :   0.9043 B( 76-C , 82-H ) :   0.9461 
B( 76-C , 83-H ) :   0.9434 B( 77-C , 78-C ) :   0.9110 B( 77-C , 84-H ) :   0.9519 
B( 77-C , 85-H ) :   0.9458 B( 78-C , 79-C ) :   0.9141 B( 78-C , 86-H ) :   0.9458 
B( 78-C , 87-H ) :   0.9484 B( 79-C , 88-H ) :   0.9544 B( 79-C , 89-H ) :   0.9537 



                *******************************************
                * 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 :   -0.182563
   1 C :   -0.235408
   2 C :   -0.250500
   3 C :   -0.161188
   4 C :   -0.265598
   5 H :    0.103510
   6 H :    0.095058
   7 H :    0.106914
   8 H :    0.121555
   9 H :    0.115272
  10 H :    0.109692
  11 H :    0.113948
  12 H :    0.101866
  13 H :    0.108829
  14 H :    0.116652
  15 C :   -0.211858
  16 C :   -0.200419
  17 C :   -0.254232
  18 C :   -0.189949
  19 C :   -0.252316
  20 H :    0.105535
  21 H :    0.113107
  22 H :    0.082766
  23 H :    0.120188
  24 H :    0.139982
  25 H :    0.110987
  26 H :    0.112929
  27 H :    0.109165
  28 H :    0.107268
  29 H :    0.107153
  30 C :   -0.229067
  31 C :   -0.144773
  32 C :   -0.235199
  33 C :   -0.230020
  34 C :   -0.226107
  35 H :    0.106182
  36 H :    0.114840
  37 H :    0.077165
  38 H :    0.098739
  39 H :    0.105048
  40 H :    0.112407
  41 H :    0.116509
  42 H :    0.110312
  43 H :    0.105168
  44 H :    0.120255
  45 C :   -0.212972
  46 C :   -0.252476
  47 C :   -0.198366
  48 C :   -0.199518
  49 C :   -0.252805
  50 H :    0.112533
  51 H :    0.094216
  52 H :    0.110577
  53 H :    0.121411
  54 H :    0.106543
  55 H :    0.117764
  56 H :    0.108503
  57 H :    0.112167
  58 H :    0.119118
  59 H :    0.113778
  60 C :   -0.235049
  61 C :   -0.235772
  62 C :   -0.228671
  63 C :   -0.245034
  64 C :   -0.180913
  65 H :    0.112249
  66 H :    0.109381
  67 H :    0.120786
  68 H :    0.111865
  69 H :    0.113011
  70 H :    0.117653
  71 H :    0.116047
  72 H :    0.106823
  73 H :    0.108621
  74 H :    0.108653
  75 C :   -0.203964
  76 C :   -0.224421
  77 C :   -0.211455
  78 C :   -0.231042
  79 C :   -0.211068
  80 H :    0.119044
  81 H :    0.101428
  82 H :    0.117037
  83 H :    0.102246
  84 H :    0.088011
  85 H :    0.119114
  86 H :    0.116058
  87 H :    0.106853
  88 H :    0.100358
  89 H :    0.111876
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.280249
   1 C :   -0.274032
   2 C :   -0.263277
   3 C :   -0.260216
   4 C :   -0.273639
   5 H :    0.141469
   6 H :    0.141148
   7 H :    0.136933
   8 H :    0.133673
   9 H :    0.128285
  10 H :    0.140557
  11 H :    0.126237
  12 H :    0.137383
  13 H :    0.136614
  14 H :    0.127092
  15 C :   -0.284517
  16 C :   -0.273208
  17 C :   -0.274589
  18 C :   -0.250455
  19 C :   -0.263037
  20 H :    0.128384
  21 H :    0.135318
  22 H :    0.144591
  23 H :    0.143999
  24 H :    0.126322
  25 H :    0.149900
  26 H :    0.126570
  27 H :    0.136795
  28 H :    0.133384
  29 H :    0.125377
  30 C :   -0.279965
  31 C :   -0.267256
  32 C :   -0.270112
  33 C :   -0.269465
  34 C :   -0.273875
  35 H :    0.141015
  36 H :    0.136142
  37 H :    0.129740
  38 H :    0.140983
  39 H :    0.139621
  40 H :    0.123520
  41 H :    0.132405
  42 H :    0.137443
  43 H :    0.138409
  44 H :    0.135325
  45 C :   -0.291889
  46 C :   -0.264307
  47 C :   -0.281920
  48 C :   -0.256964
  49 C :   -0.263970
  50 H :    0.135130
  51 H :    0.133586
  52 H :    0.142735
  53 H :    0.137901
  54 H :    0.136830
  55 H :    0.138315
  56 H :    0.134054
  57 H :    0.136609
  58 H :    0.138344
  59 H :    0.129808
  60 C :   -0.284440
  61 C :   -0.262255
  62 C :   -0.257150
  63 C :   -0.240756
  64 C :   -0.276582
  65 H :    0.142908
  66 H :    0.138354
  67 H :    0.135013
  68 H :    0.128772
  69 H :    0.133591
  70 H :    0.126365
  71 H :    0.105946
  72 H :    0.134667
  73 H :    0.141812
  74 H :    0.132674
  75 C :   -0.262894
  76 C :   -0.267571
  77 C :   -0.273508
  78 C :   -0.251999
  79 C :   -0.273140
  80 H :    0.139921
  81 H :    0.132271
  82 H :    0.136533
  83 H :    0.136380
  84 H :    0.133156
  85 H :    0.130205
  86 H :    0.131597
  87 H :    0.132135
  88 H :    0.132023
  89 H :    0.124966

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.755710  s :     2.755710
      pz      :     1.007856  p :     3.022790
      px      :     0.996282
      py      :     1.018652
      dz2     :     0.102864  d :     0.449038
      dxz     :     0.114023
      dyz     :     0.081821
      dx2y2   :     0.047061
      dxy     :     0.103268
      f0      :     0.009142  f :     0.052711
      f+1     :     0.012983
      f-1     :     0.006436
      f+2     :     0.006623
      f-2     :     0.006095
      f+3     :     0.007203
      f-3     :     0.004231
  1 C s       :     2.766648  s :     2.766648
      pz      :     0.998221  p :     3.020377
      px      :     1.002689
      py      :     1.019467
      dz2     :     0.084792  d :     0.437211
      dxz     :     0.100489
      dyz     :     0.074695
      dx2y2   :     0.096916
      dxy     :     0.080320
      f0      :     0.005222  f :     0.049796
      f+1     :     0.010495
      f-1     :     0.005353
      f+2     :     0.006545
      f-2     :     0.008460
      f+3     :     0.005125
      f-3     :     0.008595
  2 C s       :     2.774082  s :     2.774082
      pz      :     1.004485  p :     3.017043
      px      :     0.996641
      py      :     1.015917
      dz2     :     0.095294  d :     0.423129
      dxz     :     0.103645
      dyz     :     0.076784
      dx2y2   :     0.042034
      dxy     :     0.105373
      f0      :     0.010419  f :     0.049023
      f+1     :     0.008549
      f-1     :     0.004289
      f+2     :     0.009287
      f-2     :     0.006994
      f+3     :     0.005863
      f-3     :     0.003620
  3 C s       :     2.756499  s :     2.756499
      pz      :     1.005582  p :     3.027863
      px      :     0.998603
      py      :     1.023679
      dz2     :     0.087688  d :     0.425811
      dxz     :     0.092319
      dyz     :     0.078931
      dx2y2   :     0.089327
      dxy     :     0.077546
      f0      :     0.007595  f :     0.050043
      f+1     :     0.007648
      f-1     :     0.006862
      f+2     :     0.008550
      f-2     :     0.005417
      f+3     :     0.005366
      f-3     :     0.008604
  4 C s       :     2.755120  s :     2.755120
      pz      :     1.002535  p :     3.018101
      px      :     0.993757
      py      :     1.021809
      dz2     :     0.096917  d :     0.448116
      dxz     :     0.110592
      dyz     :     0.086070
      dx2y2   :     0.060174
      dxy     :     0.094363
      f0      :     0.009566  f :     0.052303
      f+1     :     0.010631
      f-1     :     0.006995
      f+2     :     0.006577
      f-2     :     0.006004
      f+3     :     0.007212
      f-3     :     0.005318
  5 H s       :     0.793363  s :     0.793363
      pz      :     0.015468  p :     0.065168
      px      :     0.020902
      py      :     0.028797
  6 H s       :     0.796103  s :     0.796103
      pz      :     0.020769  p :     0.062749
      px      :     0.019104
      py      :     0.022875
  7 H s       :     0.797759  s :     0.797759
      pz      :     0.028756  p :     0.065308
      px      :     0.015183
      py      :     0.021369
  8 H s       :     0.803034  s :     0.803034
      pz      :     0.016054  p :     0.063293
      px      :     0.013727
      py      :     0.033511
  9 H s       :     0.805967  s :     0.805967
      pz      :     0.018116  p :     0.065748
      px      :     0.023207
      py      :     0.024425
 10 H s       :     0.799449  s :     0.799449
      pz      :     0.014574  p :     0.059995
      px      :     0.017715
      py      :     0.027706
 11 H s       :     0.801523  s :     0.801523
      pz      :     0.017916  p :     0.072241
      px      :     0.017981
      py      :     0.036344
 12 H s       :     0.792232  s :     0.792232
      pz      :     0.028015  p :     0.070385
      px      :     0.018042
      py      :     0.024328
 13 H s       :     0.796781  s :     0.796781
      pz      :     0.015324  p :     0.066605
      px      :     0.019788
      py      :     0.031493
 14 H s       :     0.804270  s :     0.804270
      pz      :     0.025746  p :     0.068638
      px      :     0.018630
      py      :     0.024262
 15 C s       :     2.752812  s :     2.752812
      pz      :     0.989816  p :     3.028180
      px      :     1.020090
      py      :     1.018273
      dz2     :     0.086705  d :     0.451595
      dxz     :     0.106683
      dyz     :     0.109379
      dx2y2   :     0.077822
      dxy     :     0.071006
      f0      :     0.010194  f :     0.051930
      f+1     :     0.006231
      f-1     :     0.008781
      f+2     :     0.006812
      f-2     :     0.007361
      f+3     :     0.005873
      f-3     :     0.006677
 16 C s       :     2.778728  s :     2.778728
      pz      :     1.011897  p :     3.019276
      px      :     1.009254
      py      :     0.998125
      dz2     :     0.105255  d :     0.426063
      dxz     :     0.071050
      dyz     :     0.102895
      dx2y2   :     0.069311
      dxy     :     0.077551
      f0      :     0.007025  f :     0.049140
      f+1     :     0.009025
      f-1     :     0.011610
      f+2     :     0.005151
      f-2     :     0.006511
      f+3     :     0.005810
      f-3     :     0.004008
 17 C s       :     2.768946  s :     2.768946
      pz      :     0.996394  p :     3.033368
      px      :     1.030277
      py      :     1.006697
      dz2     :     0.068378  d :     0.423562
      dxz     :     0.103530
      dyz     :     0.098823
      dx2y2   :     0.073306
      dxy     :     0.079526
      f0      :     0.006610  f :     0.048713
      f+1     :     0.005419
      f-1     :     0.009809
      f+2     :     0.007665
      f-2     :     0.006419
      f+3     :     0.004652
      f-3     :     0.008138
 18 C s       :     2.772318  s :     2.772318
      pz      :     0.990054  p :     3.026710
      px      :     1.020879
      py      :     1.015776
      dz2     :     0.110403  d :     0.405016
      dxz     :     0.069472
      dyz     :     0.085737
      dx2y2   :     0.088021
      dxy     :     0.051382
      f0      :     0.007628  f :     0.046411
      f+1     :     0.007192
      f-1     :     0.009564
      f+2     :     0.006407
      f-2     :     0.007006
      f+3     :     0.006266
      f-3     :     0.002348
 19 C s       :     2.777798  s :     2.777798
      pz      :     0.977455  p :     3.009983
      px      :     1.025845
      py      :     1.006683
      dz2     :     0.074223  d :     0.426827
      dxz     :     0.082384
      dyz     :     0.111016
      dx2y2   :     0.091489
      dxy     :     0.067714
      f0      :     0.009307  f :     0.048430
      f+1     :     0.005455
      f-1     :     0.007007
      f+2     :     0.005038
      f-2     :     0.007957
      f+3     :     0.004734
      f-3     :     0.008933
 20 H s       :     0.797146  s :     0.797146
      pz      :     0.021523  p :     0.074470
      px      :     0.024663
      py      :     0.028284
 21 H s       :     0.799725  s :     0.799725
      pz      :     0.020481  p :     0.064957
      px      :     0.029160
      py      :     0.015316
 22 H s       :     0.792930  s :     0.792930
      pz      :     0.014084  p :     0.062479
      px      :     0.034774
      py      :     0.013622
 23 H s       :     0.795961  s :     0.795961
      pz      :     0.014657  p :     0.060040
      px      :     0.020310
      py      :     0.025073
 24 H s       :     0.803672  s :     0.803672
      pz      :     0.026200  p :     0.070006
      px      :     0.026458
      py      :     0.017348
 25 H s       :     0.786057  s :     0.786057
      pz      :     0.021217  p :     0.064044
      px      :     0.025598
      py      :     0.017228
 26 H s       :     0.800810  s :     0.800810
      pz      :     0.018441  p :     0.072619
      px      :     0.019446
      py      :     0.034733
 27 H s       :     0.796092  s :     0.796092
      pz      :     0.015732  p :     0.067113
      px      :     0.036513
      py      :     0.014867
 28 H s       :     0.806194  s :     0.806194
      pz      :     0.023647  p :     0.060422
      px      :     0.017078
      py      :     0.019696
 29 H s       :     0.807159  s :     0.807159
      pz      :     0.018036  p :     0.067464
      px      :     0.032845
      py      :     0.016583
 30 C s       :     2.764252  s :     2.764252
      pz      :     1.003494  p :     3.016072
      px      :     1.009058
      py      :     1.003520
      dz2     :     0.088767  d :     0.447815
      dxz     :     0.110112
      dyz     :     0.069511
      dx2y2   :     0.090958
      dxy     :     0.088467
      f0      :     0.007389  f :     0.051826
      f+1     :     0.006962
      f-1     :     0.007995
      f+2     :     0.007532
      f-2     :     0.007956
      f+3     :     0.008419
      f-3     :     0.005573
 31 C s       :     2.763782  s :     2.763782
      pz      :     1.008251  p :     3.024779
      px      :     1.006082
      py      :     1.010446
      dz2     :     0.091214  d :     0.426688
      dxz     :     0.077203
      dyz     :     0.111127
      dx2y2   :     0.099616
      dxy     :     0.047526
      f0      :     0.010310  f :     0.052008
      f+1     :     0.006633
      f-1     :     0.007519
      f+2     :     0.006945
      f-2     :     0.009229
      f+3     :     0.005478
      f-3     :     0.005894
 32 C s       :     2.759485  s :     2.759485
      pz      :     0.999253  p :     3.019682
      px      :     1.010315
      py      :     1.010114
      dz2     :     0.099582  d :     0.440126
      dxz     :     0.069373
      dyz     :     0.076317
      dx2y2   :     0.081522
      dxy     :     0.113331
      f0      :     0.004121  f :     0.050818
      f+1     :     0.007657
      f-1     :     0.008763
      f+2     :     0.008223
      f-2     :     0.006587
      f+3     :     0.006799
      f-3     :     0.008670
 33 C s       :     2.770739  s :     2.770739
      pz      :     1.005348  p :     3.020738
      px      :     1.008476
      py      :     1.006914
      dz2     :     0.093678  d :     0.428787
      dxz     :     0.107606
      dyz     :     0.068501
      dx2y2   :     0.109352
      dxy     :     0.049651
      f0      :     0.008016  f :     0.049201
      f+1     :     0.006650
      f-1     :     0.008570
      f+2     :     0.006842
      f-2     :     0.007416
      f+3     :     0.006288
      f-3     :     0.005419
 34 C s       :     2.773953  s :     2.773953
      pz      :     1.000227  p :     3.020224
      px      :     1.004216
      py      :     1.015781
      dz2     :     0.103942  d :     0.430034
      dxz     :     0.057195
      dyz     :     0.105599
      dx2y2   :     0.090228
      dxy     :     0.073070
      f0      :     0.008443  f :     0.049664
      f+1     :     0.008307
      f-1     :     0.007033
      f+2     :     0.004462
      f-2     :     0.007638
      f+3     :     0.004788
      f-3     :     0.008993
 35 H s       :     0.795657  s :     0.795657
      pz      :     0.025599  p :     0.063327
      px      :     0.023644
      py      :     0.014084
 36 H s       :     0.799871  s :     0.799871
      pz      :     0.014670  p :     0.063988
      px      :     0.017837
      py      :     0.031481
 37 H s       :     0.798825  s :     0.798825
      pz      :     0.025683  p :     0.071435
      px      :     0.015211
      py      :     0.030541
 38 H s       :     0.795364  s :     0.795364
      pz      :     0.016414  p :     0.063654
      px      :     0.031827
      py      :     0.015412
 39 H s       :     0.797505  s :     0.797505
      pz      :     0.030671  p :     0.062873
      px      :     0.015681
      py      :     0.016521
 40 H s       :     0.802877  s :     0.802877
      pz      :     0.018290  p :     0.073603
      px      :     0.030061
      py      :     0.025252
 41 H s       :     0.803696  s :     0.803696
      pz      :     0.019080  p :     0.063900
      px      :     0.030420
      py      :     0.014399
 42 H s       :     0.799837  s :     0.799837
      pz      :     0.013847  p :     0.062720
      px      :     0.014788
      py      :     0.034085
 43 H s       :     0.800916  s :     0.800916
      pz      :     0.013147  p :     0.060675
      px      :     0.031508
      py      :     0.016021
 44 H s       :     0.802532  s :     0.802532
      pz      :     0.029372  p :     0.062143
      px      :     0.013728
      py      :     0.019043
 45 C s       :     2.780213  s :     2.780213
      pz      :     1.007348  p :     3.017375
      px      :     1.014919
      py      :     0.995108
      dz2     :     0.105406  d :     0.446079
      dxz     :     0.096343
      dyz     :     0.092495
      dx2y2   :     0.104201
      dxy     :     0.047633
      f0      :     0.011431  f :     0.048223
      f+1     :     0.006281
      f-1     :     0.005685
      f+2     :     0.006708
      f-2     :     0.008043
      f+3     :     0.005223
      f-3     :     0.004852
 46 C s       :     2.797859  s :     2.797859
      pz      :     1.001194  p :     3.014155
      px      :     1.014574
      py      :     0.998387
      dz2     :     0.067190  d :     0.406626
      dxz     :     0.069799
      dyz     :     0.114048
      dx2y2   :     0.083137
      dxy     :     0.072452
      f0      :     0.006790  f :     0.045666
      f+1     :     0.004654
      f-1     :     0.008010
      f+2     :     0.005879
      f-2     :     0.008832
      f+3     :     0.004065
      f-3     :     0.007436
 47 C s       :     2.764155  s :     2.764155
      pz      :     1.012873  p :     3.029556
      px      :     1.017090
      py      :     0.999593
      dz2     :     0.094957  d :     0.437434
      dxz     :     0.113666
      dyz     :     0.071910
      dx2y2   :     0.080575
      dxy     :     0.076327
      f0      :     0.008331  f :     0.050775
      f+1     :     0.005768
      f-1     :     0.010044
      f+2     :     0.009001
      f-2     :     0.006083
      f+3     :     0.007358
      f-3     :     0.004190
 48 C s       :     2.779985  s :     2.779985
      pz      :     1.007202  p :     3.014940
      px      :     1.019890
      py      :     0.987848
      dz2     :     0.100019  d :     0.415573
      dxz     :     0.061393
      dyz     :     0.116262
      dx2y2   :     0.084606
      dxy     :     0.053293
      f0      :     0.008344  f :     0.046466
      f+1     :     0.007571
      f-1     :     0.008400
      f+2     :     0.004452
      f-2     :     0.007452
      f+3     :     0.006699
      f-3     :     0.003548
 49 C s       :     2.789541  s :     2.789541
      pz      :     1.018076  p :     3.029255
      px      :     1.020912
      py      :     0.990268
      dz2     :     0.098003  d :     0.399548
      dxz     :     0.075463
      dyz     :     0.058812
      dx2y2   :     0.070452
      dxy     :     0.096819
      f0      :     0.004806  f :     0.045626
      f+1     :     0.008757
      f-1     :     0.005411
      f+2     :     0.009645
      f-2     :     0.005263
      f+3     :     0.005164
      f-3     :     0.006579
 50 H s       :     0.802277  s :     0.802277
      pz      :     0.016381  p :     0.062593
      px      :     0.032082
      py      :     0.014130
 51 H s       :     0.803811  s :     0.803811
      pz      :     0.016298  p :     0.062602
      px      :     0.014066
      py      :     0.032238
 52 H s       :     0.798932  s :     0.798932
      pz      :     0.022460  p :     0.058333
      px      :     0.014287
      py      :     0.021586
 53 H s       :     0.804176  s :     0.804176
      pz      :     0.013853  p :     0.057923
      px      :     0.030391
      py      :     0.013678
 54 H s       :     0.794240  s :     0.794240
      pz      :     0.024068  p :     0.068929
      px      :     0.029023
      py      :     0.015838
 55 H s       :     0.797914  s :     0.797914
      pz      :     0.013786  p :     0.063770
      px      :     0.017682
      py      :     0.032302
 56 H s       :     0.798627  s :     0.798627
      pz      :     0.015381  p :     0.067319
      px      :     0.036789
      py      :     0.015149
 57 H s       :     0.798838  s :     0.798838
      pz      :     0.026657  p :     0.064553
      px      :     0.016013
      py      :     0.021883
 58 H s       :     0.804686  s :     0.804686
      pz      :     0.011463  p :     0.056970
      px      :     0.022788
      py      :     0.022719
 59 H s       :     0.801298  s :     0.801298
      pz      :     0.032450  p :     0.068894
      px      :     0.021145
      py      :     0.015299
 60 C s       :     2.786134  s :     2.786134
      pz      :     0.998468  p :     3.012473
      px      :     1.011554
      py      :     1.002452
      dz2     :     0.118448  d :     0.437018
      dxz     :     0.081305
      dyz     :     0.038480
      dx2y2   :     0.095658
      dxy     :     0.103127
      f0      :     0.005056  f :     0.048815
      f+1     :     0.008449
      f-1     :     0.003783
      f+2     :     0.006243
      f-2     :     0.010173
      f+3     :     0.008751
      f-3     :     0.006359
 61 C s       :     2.795840  s :     2.795840
      pz      :     1.013393  p :     3.031123
      px      :     0.995878
      py      :     1.021852
      dz2     :     0.080525  d :     0.393488
      dxz     :     0.062934
      dyz     :     0.092362
      dx2y2   :     0.081244
      dxy     :     0.076422
      f0      :     0.005057  f :     0.041804
      f+1     :     0.007240
      f-1     :     0.006244
      f+2     :     0.006112
      f-2     :     0.005460
      f+3     :     0.004539
      f-3     :     0.007152
 62 C s       :     2.798393  s :     2.798393
      pz      :     1.009206  p :     3.030809
      px      :     0.995966
      py      :     1.025637
      dz2     :     0.089248  d :     0.386929
      dxz     :     0.096461
      dyz     :     0.044632
      dx2y2   :     0.098085
      dxy     :     0.058502
      f0      :     0.005194  f :     0.041020
      f+1     :     0.007056
      f-1     :     0.005911
      f+2     :     0.005202
      f-2     :     0.005269
      f+3     :     0.004507
      f-3     :     0.007881
 63 C s       :     2.790056  s :     2.790056
      pz      :     1.025758  p :     3.029988
      px      :     0.993319
      py      :     1.010910
      dz2     :     0.092051  d :     0.379647
      dxz     :     0.066564
      dyz     :     0.053569
      dx2y2   :     0.069587
      dxy     :     0.097876
      f0      :     0.005183  f :     0.041065
      f+1     :     0.005084
      f-1     :     0.005454
      f+2     :     0.006877
      f-2     :     0.005882
      f+3     :     0.007571
      f-3     :     0.005015
 64 C s       :     2.772703  s :     2.772703
      pz      :     1.008851  p :     3.032127
      px      :     1.024576
      py      :     0.998700
      dz2     :     0.068718  d :     0.423084
      dxz     :     0.102762
      dyz     :     0.090602
      dx2y2   :     0.090920
      dxy     :     0.070082
      f0      :     0.007865  f :     0.048669
      f+1     :     0.007858
      f-1     :     0.004538
      f+2     :     0.007057
      f-2     :     0.007911
      f+3     :     0.006164
      f-3     :     0.007275
 65 H s       :     0.804235  s :     0.804235
      pz      :     0.031181  p :     0.052857
      px      :     0.010859
      py      :     0.010818
 66 H s       :     0.800296  s :     0.800296
      pz      :     0.013581  p :     0.061350
      px      :     0.015980
      py      :     0.031789
 67 H s       :     0.804679  s :     0.804679
      pz      :     0.012805  p :     0.060309
      px      :     0.031870
      py      :     0.015633
 68 H s       :     0.803049  s :     0.803049
      pz      :     0.027999  p :     0.068179
      px      :     0.016196
      py      :     0.023985
 69 H s       :     0.805845  s :     0.805845
      pz      :     0.028779  p :     0.060564
      px      :     0.018023
      py      :     0.013762
 70 H s       :     0.805183  s :     0.805183
      pz      :     0.015068  p :     0.068452
      px      :     0.015343
      py      :     0.038042
 71 H s       :     0.815259  s :     0.815259
      pz      :     0.039146  p :     0.078795
      px      :     0.019694
      py      :     0.019955
 72 H s       :     0.803909  s :     0.803909
      pz      :     0.014826  p :     0.061424
      px      :     0.021104
      py      :     0.025494
 73 H s       :     0.794284  s :     0.794284
      pz      :     0.019038  p :     0.063904
      px      :     0.014099
      py      :     0.030766
 74 H s       :     0.799101  s :     0.799101
      pz      :     0.023227  p :     0.068224
      px      :     0.028039
      py      :     0.016959
 75 C s       :     2.775884  s :     2.775884
      pz      :     1.028518  p :     3.024149
      px      :     1.008021
      py      :     0.987609
      dz2     :     0.090645  d :     0.415265
      dxz     :     0.052141
      dyz     :     0.090711
      dx2y2   :     0.100565
      dxy     :     0.081204
      f0      :     0.004421  f :     0.047595
      f+1     :     0.007576
      f-1     :     0.007137
      f+2     :     0.007627
      f-2     :     0.007104
      f+3     :     0.007732
      f-3     :     0.005998
 76 C s       :     2.793455  s :     2.793455
      pz      :     1.009189  p :     3.013648
      px      :     1.017768
      py      :     0.986691
      dz2     :     0.079894  d :     0.415455
      dxz     :     0.067842
      dyz     :     0.082017
      dx2y2   :     0.089185
      dxy     :     0.096517
      f0      :     0.004940  f :     0.045012
      f+1     :     0.006138
      f-1     :     0.004397
      f+2     :     0.007672
      f-2     :     0.006662
      f+3     :     0.006949
      f-3     :     0.008253
 77 C s       :     2.785006  s :     2.785006
      pz      :     1.011137  p :     3.028325
      px      :     1.021579
      py      :     0.995609
      dz2     :     0.061753  d :     0.415089
      dxz     :     0.108031
      dyz     :     0.082817
      dx2y2   :     0.106107
      dxy     :     0.056381
      f0      :     0.005998  f :     0.045087
      f+1     :     0.008007
      f-1     :     0.004555
      f+2     :     0.006892
      f-2     :     0.006338
      f+3     :     0.005542
      f-3     :     0.007755
 78 C s       :     2.789821  s :     2.789821
      pz      :     1.003376  p :     3.013447
      px      :     1.019312
      py      :     0.990758
      dz2     :     0.080350  d :     0.405526
      dxz     :     0.070071
      dyz     :     0.094304
      dx2y2   :     0.087970
      dxy     :     0.072831
      f0      :     0.003981  f :     0.043206
      f+1     :     0.005196
      f-1     :     0.008597
      f+2     :     0.005772
      f-2     :     0.007789
      f+3     :     0.005163
      f-3     :     0.006706
 79 C s       :     2.757384  s :     2.757384
      pz      :     1.014218  p :     3.029824
      px      :     1.016892
      py      :     0.998714
      dz2     :     0.078145  d :     0.435463
      dxz     :     0.090319
      dyz     :     0.104049
      dx2y2   :     0.057227
      dxy     :     0.105723
      f0      :     0.008291  f :     0.050470
      f+1     :     0.006392
      f-1     :     0.007527
      f+2     :     0.007042
      f-2     :     0.007619
      f+3     :     0.006896
      f-3     :     0.006703
 80 H s       :     0.802200  s :     0.802200
      pz      :     0.012240  p :     0.057879
      px      :     0.032403
      py      :     0.013236
 81 H s       :     0.796120  s :     0.796120
      pz      :     0.031743  p :     0.071610
      px      :     0.020174
      py      :     0.019694
 82 H s       :     0.804244  s :     0.804244
      pz      :     0.032408  p :     0.059223
      px      :     0.012157
      py      :     0.014658
 83 H s       :     0.803458  s :     0.803458
      pz      :     0.018003  p :     0.060162
      px      :     0.024511
      py      :     0.017648
 84 H s       :     0.803743  s :     0.803743
      pz      :     0.024438  p :     0.063101
      px      :     0.025281
      py      :     0.013383
 85 H s       :     0.805113  s :     0.805113
      pz      :     0.017982  p :     0.064682
      px      :     0.014103
      py      :     0.032597
 86 H s       :     0.805242  s :     0.805242
      pz      :     0.014754  p :     0.063161
      px      :     0.033549
      py      :     0.014859
 87 H s       :     0.803793  s :     0.803793
      pz      :     0.030542  p :     0.064072
      px      :     0.018282
      py      :     0.015247
 88 H s       :     0.801871  s :     0.801871
      pz      :     0.018549  p :     0.066106
      px      :     0.025137
      py      :     0.022421
 89 H s       :     0.801488  s :     0.801488
      pz      :     0.029097  p :     0.073546
      px      :     0.022108
      py      :     0.022341


                      *****************************
                      * 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      6.1826     6.0000    -0.1826     3.9868     3.6769     0.3099
  1 C      6.2354     6.0000    -0.2354     3.9713     3.6539     0.3175
  2 C      6.2505     6.0000    -0.2505     3.9806     3.6605     0.3201
  3 C      6.1612     6.0000    -0.1612     3.9477     3.6407     0.3070
  4 C      6.2656     6.0000    -0.2656     4.0039     3.6884     0.3154
  5 H      0.8965     1.0000     0.1035     0.9862     0.9336     0.0525
  6 H      0.9049     1.0000     0.0951     1.0007     0.9486     0.0522
  7 H      0.8931     1.0000     0.1069     0.9791     0.9272     0.0519
  8 H      0.8784     1.0000     0.1216     0.9752     0.9226     0.0526
  9 H      0.8847     1.0000     0.1153     0.9778     0.9278     0.0500
 10 H      0.8903     1.0000     0.1097     0.9803     0.9264     0.0538
 11 H      0.8861     1.0000     0.1139     0.9893     0.9410     0.0484
 12 H      0.8981     1.0000     0.1019     0.9793     0.9286     0.0507
 13 H      0.8912     1.0000     0.1088     0.9775     0.9261     0.0515
 14 H      0.8833     1.0000     0.1167     0.9745     0.9256     0.0489
 15 C      6.2119     6.0000    -0.2119     3.9683     3.6607     0.3076
 16 C      6.2004     6.0000    -0.2004     3.9794     3.6598     0.3196
 17 C      6.2542     6.0000    -0.2542     3.9896     3.6716     0.3180
 18 C      6.1899     6.0000    -0.1899     3.9911     3.6808     0.3103
 19 C      6.2523     6.0000    -0.2523     3.9627     3.6434     0.3193
 20 H      0.8945     1.0000     0.1055     0.9827     0.9339     0.0489
 21 H      0.8869     1.0000     0.1131     0.9724     0.9216     0.0508
 22 H      0.9172     1.0000     0.0828     0.9987     0.9447     0.0540
 23 H      0.8798     1.0000     0.1202     0.9701     0.9181     0.0520
 24 H      0.8600     1.0000     0.1400     0.9719     0.9239     0.0480
 25 H      0.8890     1.0000     0.1110     0.9699     0.9158     0.0542
 26 H      0.8871     1.0000     0.1129     0.9858     0.9374     0.0484
 27 H      0.8908     1.0000     0.1092     0.9794     0.9294     0.0500
 28 H      0.8927     1.0000     0.1073     0.9754     0.9224     0.0530
 29 H      0.8928     1.0000     0.1072     0.9753     0.9248     0.0505
 30 C      6.2291     6.0000    -0.2291     3.9827     3.6694     0.3133
 31 C      6.1448     6.0000    -0.1448     3.9423     3.6340     0.3083
 32 C      6.2352     6.0000    -0.2352     3.9794     3.6668     0.3127
 33 C      6.2300     6.0000    -0.2300     3.9817     3.6669     0.3148
 34 C      6.2261     6.0000    -0.2261     3.9841     3.6680     0.3161
 35 H      0.8938     1.0000     0.1062     0.9769     0.9253     0.0516
 36 H      0.8852     1.0000     0.1148     0.9755     0.9248     0.0508
 37 H      0.9228     1.0000     0.0772     1.0051     0.9527     0.0524
 38 H      0.9013     1.0000     0.0987     0.9795     0.9281     0.0514
 39 H      0.8950     1.0000     0.1050     0.9790     0.9259     0.0531
 40 H      0.8876     1.0000     0.1124     0.9775     0.9299     0.0476
 41 H      0.8835     1.0000     0.1165     0.9756     0.9250     0.0507
 42 H      0.8897     1.0000     0.1103     0.9779     0.9261     0.0518
 43 H      0.8948     1.0000     0.1052     0.9755     0.9219     0.0537
 44 H      0.8797     1.0000     0.1203     0.9736     0.9232     0.0504
 45 C      6.2130     6.0000    -0.2130     3.9191     3.5987     0.3204
 46 C      6.2525     6.0000    -0.2525     3.9941     3.6686     0.3255
 47 C      6.1984     6.0000    -0.1984     3.9942     3.6876     0.3066
 48 C      6.1995     6.0000    -0.1995     3.9783     3.6622     0.3161
 49 C      6.2528     6.0000    -0.2528     3.9771     3.6535     0.3235
 50 H      0.8875     1.0000     0.1125     0.9753     0.9224     0.0529
 51 H      0.9058     1.0000     0.0942     0.9837     0.9290     0.0547
 52 H      0.8894     1.0000     0.1106     0.9743     0.9199     0.0544
 53 H      0.8786     1.0000     0.1214     0.9772     0.9244     0.0529
 54 H      0.8935     1.0000     0.1065     0.9781     0.9283     0.0498
 55 H      0.8822     1.0000     0.1178     0.9786     0.9285     0.0502
 56 H      0.8915     1.0000     0.1085     0.9812     0.9305     0.0507
 57 H      0.8878     1.0000     0.1122     0.9781     0.9270     0.0512
 58 H      0.8809     1.0000     0.1191     0.9761     0.9226     0.0535
 59 H      0.8862     1.0000     0.1138     0.9845     0.9348     0.0496
 60 C      6.2350     6.0000    -0.2350     3.9920     3.6725     0.3196
 61 C      6.2358     6.0000    -0.2358     3.9905     3.6691     0.3215
 62 C      6.2287     6.0000    -0.2287     3.9864     3.6642     0.3222
 63 C      6.2450     6.0000    -0.2450     3.9882     3.6672     0.3210
 64 C      6.1809     6.0000    -0.1809     3.9540     3.6437     0.3103
 65 H      0.8878     1.0000     0.1122     0.9720     0.9166     0.0553
 66 H      0.8906     1.0000     0.1094     0.9724     0.9195     0.0529
 67 H      0.8792     1.0000     0.1208     0.9735     0.9205     0.0529
 68 H      0.8881     1.0000     0.1119     0.9744     0.9230     0.0514
 69 H      0.8870     1.0000     0.1130     0.9750     0.9216     0.0535
 70 H      0.8823     1.0000     0.1177     0.9732     0.9228     0.0504
 71 H      0.8840     1.0000     0.1160     0.9801     0.9330     0.0471
 72 H      0.8932     1.0000     0.1068     0.9744     0.9212     0.0532
 73 H      0.8914     1.0000     0.1086     0.9878     0.9362     0.0516
 74 H      0.8913     1.0000     0.1087     0.9788     0.9294     0.0494
 75 C      6.2040     6.0000    -0.2040     3.9957     3.6817     0.3140
 76 C      6.2244     6.0000    -0.2244     3.9918     3.6691     0.3227
 77 C      6.2115     6.0000    -0.2115     3.9908     3.6738     0.3170
 78 C      6.2310     6.0000    -0.2310     4.0030     3.6803     0.3227
 79 C      6.2111     6.0000    -0.2111     4.0004     3.6940     0.3063
 80 H      0.8810     1.0000     0.1190     0.9745     0.9225     0.0519
 81 H      0.8986     1.0000     0.1014     0.9849     0.9342     0.0507
 82 H      0.8830     1.0000     0.1170     0.9774     0.9250     0.0525
 83 H      0.8978     1.0000     0.1022     0.9768     0.9234     0.0533
 84 H      0.9120     1.0000     0.0880     0.9868     0.9313     0.0555
 85 H      0.8809     1.0000     0.1191     0.9762     0.9260     0.0502
 86 H      0.8839     1.0000     0.1161     0.9758     0.9243     0.0514
 87 H      0.8931     1.0000     0.1069     0.9769     0.9252     0.0518
 88 H      0.8996     1.0000     0.1004     0.9777     0.9270     0.0507
 89 H      0.8881     1.0000     0.1119     0.9781     0.9307     0.0474

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9198 B(  0-C ,  4-C ) :   0.9251 B(  0-C ,  5-H ) :   0.9442 
B(  0-C ,  6-H ) :   0.9346 B(  1-C ,  2-C ) :   0.9045 B(  1-C ,  7-H ) :   0.9408 
B(  1-C ,  8-H ) :   0.9353 B(  2-C ,  3-C ) :   0.9136 B(  2-C ,  9-H ) :   0.9346 
B(  2-C , 10-H ) :   0.9358 B(  3-C ,  4-C ) :   0.8937 B(  3-C , 11-H ) :   0.9466 
B(  3-C , 12-H ) :   0.9493 B(  4-C , 13-H ) :   0.9385 B(  4-C , 14-H ) :   0.9495 
B( 15-C , 16-C ) :   0.9205 B( 15-C , 19-C ) :   0.8988 B( 15-C , 20-H ) :   0.9517 
B( 15-C , 21-H ) :   0.9373 B( 16-C , 17-C ) :   0.9045 B( 16-C , 22-H ) :   0.9357 
B( 16-C , 23-H ) :   0.9326 B( 17-C , 18-C ) :   0.9268 B( 17-C , 24-H ) :   0.9279 
B( 17-C , 25-H ) :   0.9442 B( 18-C , 19-C ) :   0.9055 B( 18-C , 26-H ) :   0.9411 
B( 18-C , 27-H ) :   0.9439 B( 19-C , 28-H ) :   0.9354 B( 19-C , 29-H ) :   0.9475 
B( 30-C , 31-C ) :   0.9111 B( 30-C , 34-C ) :   0.9189 B( 30-C , 35-H ) :   0.9433 
B( 30-C , 36-H ) :   0.9362 B( 31-C , 32-C ) :   0.9037 B( 31-C , 37-H ) :   0.9372 
B( 31-C , 38-H ) :   0.9373 B( 32-C , 33-C ) :   0.9197 B( 32-C , 39-H ) :   0.9398 
B( 32-C , 40-H ) :   0.9455 B( 33-C , 34-C ) :   0.9099 B( 33-C , 41-H ) :   0.9406 
B( 33-C , 42-H ) :   0.9320 B( 34-C , 43-H ) :   0.9387 B( 34-C , 44-H ) :   0.9282 
B( 45-C , 46-C ) :   0.9004 B( 45-C , 49-C ) :   0.8971 B( 45-C , 50-H ) :   0.9367 
B( 45-C , 51-H ) :   0.9446 B( 46-C , 47-C ) :   0.9234 B( 46-C , 52-H ) :   0.9385 
B( 46-C , 53-H ) :   0.9262 B( 47-C , 48-C ) :   0.9253 B( 47-C , 54-H ) :   0.9470 
B( 47-C , 55-H ) :   0.9295 B( 48-C , 49-C ) :   0.9034 B( 48-C , 56-H ) :   0.9438 
B( 48-C , 57-H ) :   0.9371 B( 49-C , 58-H ) :   0.9241 B( 49-C , 59-H ) :   0.9468 
B( 60-C , 61-C ) :   0.9122 B( 60-C , 64-C ) :   0.9226 B( 60-C , 65-H ) :   0.9284 
B( 60-C , 66-H ) :   0.9401 B( 61-C , 62-C ) :   0.9179 B( 61-C , 67-H ) :   0.9299 
B( 61-C , 68-H ) :   0.9411 B( 62-C , 63-C ) :   0.9112 B( 62-C , 69-H ) :   0.9328 
B( 62-C , 70-H ) :   0.9392 B( 63-C , 64-C ) :   0.9011 B( 63-C , 71-H ) :   0.9445 
B( 63-C , 72-H ) :   0.9386 B( 64-C , 73-H ) :   0.9390 B( 64-C , 74-H ) :   0.9409 
B( 75-C , 76-C ) :   0.9189 B( 75-C , 79-C ) :   0.9207 B( 75-C , 80-H ) :   0.9238 
B( 75-C , 81-H ) :   0.9490 B( 76-C , 77-C ) :   0.9207 B( 76-C , 82-H ) :   0.9325 
B( 76-C , 83-H ) :   0.9279 B( 77-C , 78-C ) :   0.9201 B( 77-C , 84-H ) :   0.9374 
B( 77-C , 85-H ) :   0.9317 B( 78-C , 79-C ) :   0.9217 B( 78-C , 86-H ) :   0.9313 
B( 78-C , 87-H ) :   0.9347 B( 79-C , 88-H ) :   0.9435 B( 79-C , 89-H ) :   0.9416 



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

Total time                : 1773.140 sec
Integral trafo            :   18.116 sec (  1.0%)
FC preparation            :   40.698 sec (  2.3%)
I/O of integrals          :    0.575 sec (  0.0%)
K(i,j) Operators          :  100.681 sec (  5.7%)
T(i,j) pair energies      :    8.887 sec (  0.5%)
V-calculation             :    0.127 sec (  0.0%)
V**(-1/2)                 :    0.855 sec (  0.0%)
Gamma(ia|P)               :   92.607 sec (  5.2%)
Gamma-Trafo               :    6.783 sec (  0.4%)
D(virtual)                :    2.754 sec (  0.2%)
D(internal)               :  259.831 sec ( 14.7%)
W(virtual)                :    5.503 sec (  0.3%)
W(internal)               :  586.980 sec ( 33.1%)
L(virtual)                :   83.173 sec (  4.7%)
L(internal)               :    3.384 sec (  0.2%)
G(D)                      :   21.316 sec (  1.2%)
G(Z)                      :   22.246 sec (  1.3%)
Z-Vector Solution         :   54.755 sec (  3.1%)
3-Index Derivative        :  114.028 sec (  6.4%)
2-Index Derivative        :    1.210 sec (  0.1%)
Separable Gradient (RIJ)  :   22.491 sec (  1.3%)
Separable Gradient (COSX) :  172.264 sec (  9.7%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.249061724 Eh
---------------------------------------

The final MP2 gradient
  0:   0.03057966  -0.02694315  -0.01846317
  1:  -0.03327529  -0.00834783  -0.03343572
  2:  -0.00917797  -0.03111773   0.01420846
  3:   0.01061730  -0.01975173   0.00102140
  4:   0.00172123   0.04850380   0.00145239
  5:   0.00045185  -0.00581027  -0.01284834
  6:  -0.00633034   0.00038340   0.01105343
  7:   0.01019425   0.00045317  -0.00481071
  8:   0.01280950   0.00668893   0.00666339
  9:  -0.00118209   0.00255067   0.00327123
 10:   0.00490223   0.01955619  -0.00842584
 11:  -0.00516657   0.02398096   0.00916440
 12:  -0.02367719  -0.00331754   0.01828913
 13:   0.00259182   0.00859000   0.00577738
 14:   0.00603015  -0.01596916   0.00464630
 15:  -0.01637230  -0.00262687   0.01682422
 16:  -0.02607013   0.01060013   0.00401867
 17:   0.05168733   0.02454378  -0.02373710
 18:   0.00559691   0.02144705   0.03707591
 19:  -0.00628106  -0.02811902   0.00728152
 20:   0.01647242   0.03827940   0.01265630
 21:  -0.00858735   0.00022644  -0.01018438
 22:   0.01558284   0.00871347  -0.00452445
 23:  -0.01887295  -0.01919174   0.00848530
 24:  -0.01758129  -0.01139288   0.00469351
 25:  -0.00386088  -0.01069706  -0.00425908
 26:  -0.00830503  -0.02884053  -0.01110430
 27:   0.00132341  -0.01023500  -0.01344957
 28:   0.00427480   0.00632987  -0.01716685
 29:   0.01063287   0.00014356  -0.00321462
 30:   0.01388688  -0.02957431  -0.02778929
 31:   0.00463844   0.03356251  -0.00680588
 32:  -0.02773209  -0.02657391   0.03976948
 33:   0.00470955   0.03329487  -0.00773042
 34:  -0.03933364  -0.00581910  -0.00857575
 35:  -0.01039746  -0.00784624  -0.00479468
 36:  -0.00067688   0.00439277  -0.00717827
 37:   0.00577348  -0.01484599  -0.00382839
 38:   0.00093190  -0.01603323   0.01163676
 39:   0.00680764   0.00882837  -0.00230688
 40:   0.02254402   0.02855079   0.00838955
 41:   0.00736136  -0.00536181   0.00206409
 42:  -0.00394111  -0.00689274  -0.00364373
 43:   0.01444158   0.00389066  -0.00877936
 44:  -0.00018243   0.00150043   0.01610732
 45:  -0.04634278   0.04282607   0.01854027
 46:  -0.01362846   0.02503912   0.00750664
 47:  -0.01005721  -0.00625018   0.01506880
 48:   0.00999221   0.02117809  -0.04117005
 49:   0.02668927  -0.00801686   0.01793775
 50:   0.01150223  -0.00131039  -0.00126801
 51:  -0.00456746  -0.00665429  -0.00612017
 52:  -0.00214060  -0.03577887  -0.00845103
 53:   0.02480169   0.01216848  -0.01483256
 54:   0.01142749  -0.00990851   0.01406609
 55:  -0.00248251   0.00589011   0.00591323
 56:   0.00859134   0.00035406  -0.01588295
 57:   0.00525863  -0.00770543   0.01106591
 58:  -0.02027015  -0.02639277   0.01044124
 59:   0.00136471  -0.00442191  -0.01304669
 60:  -0.04839827  -0.02081638   0.04613721
 61:  -0.01108742   0.00701270   0.00001086
 62:   0.00464383  -0.01511924  -0.02249222
 63:  -0.01335549   0.02272876   0.07503450
 64:   0.01425706   0.00580922  -0.04202187
 65:  -0.00891135   0.00183068  -0.04116157
 66:   0.00415573   0.01151487   0.00439461
 67:   0.02663464  -0.00255383  -0.00884131
 68:   0.00680303   0.01231622   0.00277637
 69:   0.00797870  -0.00810591   0.02069141
 70:  -0.00241041   0.00621389   0.01196839
 71:   0.00825486  -0.01963309  -0.04988178
 72:  -0.01334512  -0.00902613  -0.00232530
 73:   0.00785525   0.01059712   0.00530488
 74:   0.01603725  -0.00245164   0.00124132
 75:  -0.02652188  -0.01613464   0.00341084
 76:  -0.03274380  -0.00625984   0.00103326
 77:   0.02290066   0.01376646   0.00945600
 78:   0.01291216  -0.02013502  -0.00182157
 79:   0.03032478  -0.02412124  -0.01263755
 80:   0.02586344  -0.01214927   0.00491169
 81:  -0.00546442   0.00583067   0.02925118
 82:  -0.00341831   0.00650411  -0.02294686
 83:   0.00875221   0.01059115   0.01341732
 84:   0.00027182   0.00647409  -0.01223704
 85:  -0.00373328   0.00660721  -0.00309482
 86:  -0.00705540  -0.00600550   0.00659032
 87:  -0.00356421   0.00314949   0.00709883
 88:   0.00337552   0.00707431   0.00115254
 89:  -0.02055506   0.02469518  -0.02206421

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.287528
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1571.4 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.249061724488
-------------------------   --------------------


                            ***************************************
                            *     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  = (40.056419, 39.587133 30.704338)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.31815       0.53785       0.61778
Nuclear contribution   :     -0.46594      -0.57840      -0.65874
                        -----------------------------------------
Total Dipole Moment    :     -0.14778      -0.04055      -0.04096
                        -----------------------------------------
Magnitude (a.u.)       :      0.15862
Magnitude (Debye)      :      0.40319



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002778     0.002067     0.001883 
Rotational constants in MHz :    83.293073    61.969566    56.459730 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.146727    -0.056350    -0.021391 
x,y,z [Debye]:    -0.372949    -0.143231    -0.054372 

 

                         *** 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  = (40.056419, 39.587133 30.704338)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.31777       0.53827       0.61555
Nuclear contribution   :     -0.46594      -0.57840      -0.65874
                        -----------------------------------------
Total Dipole Moment    :     -0.14817      -0.04013      -0.04319
                        -----------------------------------------
Magnitude (a.u.)       :      0.15947
Magnitude (Debye)      :      0.40533



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002778     0.002067     0.001883 
Rotational constants in MHz :    83.293073    61.969566    56.459730 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.147192    -0.056619    -0.023626 
x,y,z [Debye]:    -0.374133    -0.143914    -0.060052 

 

                           *** 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  = (40.056419, 39.587133 30.704338)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.33777       0.54446       0.59426
Nuclear contribution   :     -0.46594      -0.57840      -0.65874
                        -----------------------------------------
Total Dipole Moment    :     -0.12817      -0.03394      -0.06448
                        -----------------------------------------
Magnitude (a.u.)       :      0.14743
Magnitude (Debye)      :      0.37475



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002778     0.002067     0.001883 
Rotational constants in MHz :    83.293073    61.969566    56.459730 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.128091    -0.056219    -0.046574 
x,y,z [Debye]:    -0.325581    -0.142898    -0.118381 

 

Timings for individual modules:

Sum of individual times         ...     2012.808 sec (=  33.547 min)
GTO integral calculation        ...        5.827 sec (=   0.097 min)   0.3 %
SCF iterations                  ...      229.900 sec (=   3.832 min)  11.4 %
MP2 module                      ...     1777.081 sec (=  29.618 min)  88.3 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 39 seconds 29 msec
