
                                 *****************
                                 * 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  15.49  23.69  22.23  #1
| 14>   C  15.27  22.18  21.94  #2
| 15>   C  16.68  21.48  22.12  #3
| 16>   C  17.53  22.42  22.86  #4
| 17>   C  17  23.83  22.67  #5
| 18>   H  14.92  24.07  23.11  #6
| 19>   H  15.2  24.32  21.36  #7
| 20>   H  14.98  21.98  20.87  #8
| 21>   H  14.52  21.81  22.64  #9
| 22>   H  17.07  21.27  21.17  #10
| 23>   H  16.54  20.61  22.67  #11
| 24>   H  18.57  22.27  22.58  #12
| 25>   H  17.64  22.11  23.9  #13
| 26>   H  17.68  24.38  22.08  #14
| 27>   H  17.04  24.3  23.65  #15
| 28>   C  16.29  24.65  18.54  #16
| 29>   C  17.54  23.83  18.35  #17
| 30>   C  18.49  24.63  17.5  #18
| 31>   C  17.8  25.91  16.92  #19
| 32>   C  16.4  25.84  17.47  #20
| 33>   H  16.51  25.17  19.44  #21
| 34>   H  15.35  24.07  18.74  #22
| 35>   H  17.49  22.8  17.92  #23
| 36>   H  18  23.61  19.33  #24
| 37>   H  18.85  24.13  16.67  #25
| 38>   H  19.34  24.93  18.07  #26
| 39>   H  17.89  26.02  15.86  #27
| 40>   H  18.29  26.77  17.42  #28
| 41>   H  15.71  25.74  16.58  #29
| 42>   H  16.14  26.8  17.88  #30
| 43>   C  19.19  20.21  17.33  #31
| 44>   C  18.68  20.3  15.84  #32
| 45>   C  19.91  20.82  15.08  #33
| 46>   C  21.08  21.13  16.01  #34
| 47>   C  20.47  20.99  17.42  #35
| 48>   H  19.41  19.23  17.71  #36
| 49>   H  18.42  20.68  17.93  #37
| 50>   H  17.87  21.02  15.86  #38
| 51>   H  18.24  19.37  15.49  #39
| 52>   H  19.6  21.76  14.55  #40
| 53>   H  20.1  20.12  14.26  #41
| 54>   H  21.39  22.21  15.87  #42
| 55>   H  21.98  20.53  15.93  #43
| 56>   H  20.14  21.98  17.78  #44
| 57>   H  21.16  20.62  18.22  #45
| 58>   C  14.24  24.55  14.17  #46
| 59>   C  14.33  24.16  12.67  #47
| 60>   C  14.96  22.76  12.58  #48
| 61>   C  15.55  22.45  13.99  #49
| 62>   C  15.15  23.55  14.92  #50
| 63>   H  13.23  24.59  14.51  #51
| 64>   H  14.65  25.58  14.31  #52
| 65>   H  14.94  24.85  12.16  #53
| 66>   H  13.23  24.01  12.32  #54
| 67>   H  15.78  22.85  11.89  #55
| 68>   H  14.35  21.92  12.15  #56
| 69>   H  16.62  22.4  13.9  #57
| 70>   H  15.21  21.5  14.34  #58
| 71>   H  16.01  24.07  15.22  #59
| 72>   H  14.68  23.19  15.83  #60
| 73>   C  11.76  25.49  19.23  #61
| 74>   C  11.99  26.91  18.78  #62
| 75>   C  13.06  27.49  19.71  #63
| 76>   C  13.72  26.33  20.46  #64
| 77>   C  12.9  25.05  20.18  #65
| 78>   H  11.79  24.94  18.33  #66
| 79>   H  10.75  25.36  19.63  #67
| 80>   H  11.12  27.54  18.68  #68
| 81>   H  12.33  26.75  17.76  #69
| 82>   H  12.62  28.28  20.3  #70
| 83>   H  13.8  27.96  19.15  #71
| 84>   H  13.72  26.39  21.49  #72
| 85>   H  14.79  26.23  20.08  #73
| 86>   H  12.52  24.61  21.11  #74
| 87>   H  13.52  24.27  19.65  #75
| 88>   C  22.26  24.63  16.82  #76
| 89>   C  22.21  24.61  15.24  #77
| 90>   C  23.18  25.65  14.71  #78
| 91>   C  23.63  26.45  15.92  #79
| 92>   C  23.17  25.7  17.26  #80
| 93>   H  22.73  23.71  17.15  #81
| 94>   H  21.3  24.75  17.25  #82
| 95>   H  21.17  24.72  14.9  #83
| 96>   H  22.48  23.63  14.83  #84
| 97>   H  22.67  26.32  14.03  #85
| 98>   H  24.03  25.12  14.32  #86
| 99>   H  23.3  27.47  15.96  #87
|100>   H  24.72  26.41  15.83  #88
|101>   H  22.63  26.33  17.99  #89
|102>   H  24.05  25.26  17.76  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     15.490000   23.690000   22.230000
  C     15.270000   22.180000   21.940000
  C     16.680000   21.480000   22.120000
  C     17.530000   22.420000   22.860000
  C     17.000000   23.830000   22.670000
  H     14.920000   24.070000   23.110000
  H     15.200000   24.320000   21.360000
  H     14.980000   21.980000   20.870000
  H     14.520000   21.810000   22.640000
  H     17.070000   21.270000   21.170000
  H     16.540000   20.610000   22.670000
  H     18.570000   22.270000   22.580000
  H     17.640000   22.110000   23.900000
  H     17.680000   24.380000   22.080000
  H     17.040000   24.300000   23.650000
  C     16.290000   24.650000   18.540000
  C     17.540000   23.830000   18.350000
  C     18.490000   24.630000   17.500000
  C     17.800000   25.910000   16.920000
  C     16.400000   25.840000   17.470000
  H     16.510000   25.170000   19.440000
  H     15.350000   24.070000   18.740000
  H     17.490000   22.800000   17.920000
  H     18.000000   23.610000   19.330000
  H     18.850000   24.130000   16.670000
  H     19.340000   24.930000   18.070000
  H     17.890000   26.020000   15.860000
  H     18.290000   26.770000   17.420000
  H     15.710000   25.740000   16.580000
  H     16.140000   26.800000   17.880000
  C     19.190000   20.210000   17.330000
  C     18.680000   20.300000   15.840000
  C     19.910000   20.820000   15.080000
  C     21.080000   21.130000   16.010000
  C     20.470000   20.990000   17.420000
  H     19.410000   19.230000   17.710000
  H     18.420000   20.680000   17.930000
  H     17.870000   21.020000   15.860000
  H     18.240000   19.370000   15.490000
  H     19.600000   21.760000   14.550000
  H     20.100000   20.120000   14.260000
  H     21.390000   22.210000   15.870000
  H     21.980000   20.530000   15.930000
  H     20.140000   21.980000   17.780000
  H     21.160000   20.620000   18.220000
  C     14.240000   24.550000   14.170000
  C     14.330000   24.160000   12.670000
  C     14.960000   22.760000   12.580000
  C     15.550000   22.450000   13.990000
  C     15.150000   23.550000   14.920000
  H     13.230000   24.590000   14.510000
  H     14.650000   25.580000   14.310000
  H     14.940000   24.850000   12.160000
  H     13.230000   24.010000   12.320000
  H     15.780000   22.850000   11.890000
  H     14.350000   21.920000   12.150000
  H     16.620000   22.400000   13.900000
  H     15.210000   21.500000   14.340000
  H     16.010000   24.070000   15.220000
  H     14.680000   23.190000   15.830000
  C     11.760000   25.490000   19.230000
  C     11.990000   26.910000   18.780000
  C     13.060000   27.490000   19.710000
  C     13.720000   26.330000   20.460000
  C     12.900000   25.050000   20.180000
  H     11.790000   24.940000   18.330000
  H     10.750000   25.360000   19.630000
  H     11.120000   27.540000   18.680000
  H     12.330000   26.750000   17.760000
  H     12.620000   28.280000   20.300000
  H     13.800000   27.960000   19.150000
  H     13.720000   26.390000   21.490000
  H     14.790000   26.230000   20.080000
  H     12.520000   24.610000   21.110000
  H     13.520000   24.270000   19.650000
  C     22.260000   24.630000   16.820000
  C     22.210000   24.610000   15.240000
  C     23.180000   25.650000   14.710000
  C     23.630000   26.450000   15.920000
  C     23.170000   25.700000   17.260000
  H     22.730000   23.710000   17.150000
  H     21.300000   24.750000   17.250000
  H     21.170000   24.720000   14.900000
  H     22.480000   23.630000   14.830000
  H     22.670000   26.320000   14.030000
  H     24.030000   25.120000   14.320000
  H     23.300000   27.470000   15.960000
  H     24.720000   26.410000   15.830000
  H     22.630000   26.330000   17.990000
  H     24.050000   25.260000   17.760000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   29.271858   44.767612   42.008612
   1 C     6.0000    0    12.011   28.856118   41.914126   41.460591
   2 C     6.0000    0    12.011   31.520632   40.591317   41.800742
   3 C     6.0000    0    12.011   33.126899   42.367660   43.199139
   4 C     6.0000    0    12.011   32.125344   45.032174   42.840091
   5 H     1.0000    0     1.008   28.194714   45.485708   43.671571
   6 H     1.0000    0     1.008   28.723837   45.958140   40.364550
   7 H     1.0000    0     1.008   28.308097   41.536180   39.438584
   8 H     1.0000    0     1.008   27.438823   41.214927   42.783400
   9 H     1.0000    0     1.008   32.257625   40.194475   40.005502
  10 H     1.0000    0     1.008   31.256070   38.947256   42.840091
  11 H     1.0000    0     1.008   35.092214   42.084201   42.670016
  12 H     1.0000    0     1.008   33.334769   41.781845   45.164455
  13 H     1.0000    0     1.008   33.410358   46.071523   41.725153
  14 H     1.0000    0     1.008   32.200933   45.920345   44.692023
  15 C     6.0000    0    12.011   30.783639   46.581749   35.035523
  16 C     6.0000    0    12.011   33.145796   45.032174   34.676475
  17 C     6.0000    0    12.011   34.941036   46.543955   33.070207
  18 C     6.0000    0    12.011   33.637125   48.962804   31.974166
  19 C     6.0000    0    12.011   30.991509   48.830523   33.013516
  20 H     1.0000    0     1.008   31.199378   47.564407   36.736276
  21 H     1.0000    0     1.008   29.007296   45.485708   35.413468
  22 H     1.0000    0     1.008   33.051310   43.085756   33.863892
  23 H     1.0000    0     1.008   34.015070   44.616434   36.528406
  24 H     1.0000    0     1.008   35.621338   45.599092   31.501735
  25 H     1.0000    0     1.008   36.547303   47.110873   34.147351
  26 H     1.0000    0     1.008   33.807201   49.170674   29.971056
  27 H     1.0000    0     1.008   34.563091   50.587969   32.919029
  28 H     1.0000    0     1.008   29.687598   48.641551   31.331659
  29 H     1.0000    0     1.008   30.500180   50.644660   33.788303
  30 C     6.0000    0    12.011   36.263845   38.191365   32.748954
  31 C     6.0000    0    12.011   35.300084   38.361441   29.933262
  32 C     6.0000    0    12.011   37.624447   39.344098   28.497070
  33 C     6.0000    0    12.011   39.835427   39.929913   30.254515
  34 C     6.0000    0    12.011   38.682694   39.665352   32.919029
  35 H     1.0000    0     1.008   36.679584   36.339434   33.467050
  36 H     1.0000    0     1.008   34.808755   39.079536   33.882790
  37 H     1.0000    0     1.008   33.769406   39.722043   29.971056
  38 H     1.0000    0     1.008   34.468605   36.603995   29.271858
  39 H     1.0000    0     1.008   37.038632   41.120441   27.495515
  40 H     1.0000    0     1.008   37.983495   38.021290   26.947495
  41 H     1.0000    0     1.008   40.421242   41.970817   29.989954
  42 H     1.0000    0     1.008   41.536180   38.796078   30.103337
  43 H     1.0000    0     1.008   38.059084   41.536180   33.599331
  44 H     1.0000    0     1.008   39.986605   38.966153   34.430810
  45 C     6.0000    0    12.011   26.909700   46.392777   26.777419
  46 C     6.0000    0    12.011   27.079775   45.655783   23.942830
  47 C     6.0000    0    12.011   28.270303   43.010167   23.772755
  48 C     6.0000    0    12.011   29.385241   42.424352   26.437269
  49 C     6.0000    0    12.011   28.629351   44.503050   28.194714
  50 H     1.0000    0     1.008   25.001077   46.468366   27.419926
  51 H     1.0000    0     1.008   27.684488   48.339195   27.041981
  52 H     1.0000    0     1.008   28.232508   46.959694   22.979070
  53 H     1.0000    0     1.008   25.001077   45.372324   23.281426
  54 H     1.0000    0     1.008   29.819878   43.180242   22.468844
  55 H     1.0000    0     1.008   27.117570   41.422797   22.960173
  56 H     1.0000    0     1.008   31.407248   42.329865   26.267193
  57 H     1.0000    0     1.008   28.742734   40.629112   27.098673
  58 H     1.0000    0     1.008   30.254515   45.485708   28.761632
  59 H     1.0000    0     1.008   27.741180   43.822749   29.914365
  60 C     6.0000    0    12.011   22.223179   48.169119   36.339434
  61 C     6.0000    0    12.011   22.657816   50.852530   35.489057
  62 C     6.0000    0    12.011   24.679823   51.948571   37.246502
  63 C     6.0000    0    12.011   25.927043   49.756489   38.663797
  64 C     6.0000    0    12.011   24.377467   47.337640   38.134673
  65 H     1.0000    0     1.008   22.279871   47.129770   34.638680
  66 H     1.0000    0     1.008   20.314556   47.923455   37.095324
  67 H     1.0000    0     1.008   21.013755   52.043058   35.300084
  68 H     1.0000    0     1.008   23.300323   50.550174   33.561536
  69 H     1.0000    0     1.008   23.848344   53.441455   38.361441
  70 H     1.0000    0     1.008   26.078221   52.836743   36.188255
  71 H     1.0000    0     1.008   25.927043   49.869873   40.610215
  72 H     1.0000    0     1.008   27.949050   49.567516   37.945701
  73 H     1.0000    0     1.008   23.659371   46.506160   39.892119
  74 H     1.0000    0     1.008   25.549097   45.863653   37.133119
  75 C     6.0000    0    12.011   42.065304   46.543955   31.785194
  76 C     6.0000    0    12.011   41.970817   46.506160   28.799426
  77 C     6.0000    0    12.011   43.803852   48.471475   27.797871
  78 C     6.0000    0    12.011   44.654229   49.983256   30.084440
  79 C     6.0000    0    12.011   43.784955   48.565962   32.616673
  80 H     1.0000    0     1.008   42.953475   44.805407   32.408803
  81 H     1.0000    0     1.008   40.251167   46.770722   32.597776
  82 H     1.0000    0     1.008   40.005502   46.714030   28.156919
  83 H     1.0000    0     1.008   42.481043   44.654229   28.024639
  84 H     1.0000    0     1.008   42.840091   49.737592   26.512858
  85 H     1.0000    0     1.008   45.410119   47.469920   27.060878
  86 H     1.0000    0     1.008   44.030619   51.910777   30.160029
  87 H     1.0000    0     1.008   46.714030   49.907667   29.914365
  88 H     1.0000    0     1.008   42.764502   49.756489   33.996173
  89 H     1.0000    0     1.008   45.447914   47.734482   33.561536

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.553254647506     0.00000000     0.00000000
 C      2   1   0     1.584455742519   106.39368593     0.00000000
 C      3   2   1     1.467548977036   106.84180675    16.44409968
 C      4   3   2     1.518255577958   109.24214260   336.81199071
 H      1   2   3     1.115212984142   113.96549291   242.77203432
 H      1   2   3     1.112609545168   111.56504797   121.57789776
 H      2   1   3     1.126499001331   112.73070060   245.45152958
 H      2   1   3     1.090596167241   107.90163553   121.42231588
 H      3   2   1     1.048188914271   108.46062787   255.88525944
 H      3   2   1     1.038749247894   108.07335807   135.17851735
 H      4   3   2     1.087428158547   109.61784628   209.39316478
 H      4   3   2     1.090779537762   110.92466280   104.25542078
 H      5   4   3     1.054988151592   109.21668967   249.18657818
 H      5   4   3     1.087612063192   106.00532261   136.80127552
 C      7   1   2     3.041282624157   133.87402877   293.90069329
 C     16   7   1     1.506983742447   110.80249730   355.57674349
 C     17  16   7     1.504991694329   107.79160666   218.24201148
 C     18  17  16     1.565535052306   111.44721738   351.06607237
 C     19  18  17     1.505788829816   103.67713574     0.34241861
 H     16   7   1     1.062449998823    48.84156906   268.21332642
 H     16   7   1     1.122497216032    58.57323431   103.89792193
 H     17  16   7     1.117273466972   120.86605623    94.18732724
 H     17  16   7     1.104717158371   109.99296863   338.32463565
 H     18  17  16     1.033682736627   114.59589513   232.57614661
 H     18  17  16     1.066489568632   110.53418361   111.96123690
 H     19  18  17     1.069485857784   114.46885845   232.46564790
 H     19  18  17     1.108918391948   105.80026446   112.10072855
 H     20  19  18     1.130575074907   106.49965595   243.12341854
 H     20  19  18     1.075778787670   108.80983403   132.27466689
 C     23  17  16     3.153759661103   143.60730488   187.78220072
 C     31  23  17     1.577434626221    87.45388574   232.45956236
 C     32  31  23     1.536522046702   103.16192090   105.27171543
 C     33  32  31     1.526400995807   112.39358080   356.36120981
 C     31  23  17     1.501632445041    91.24261012   340.03572330
 H     31  23  17     1.073871500693   142.53125760    99.09485247
 H     31  23  17     1.083420509313    32.54492241   107.74994781
 H     32  31  23     1.083928041892   105.19313242   347.19940082
 H     32  31  23     1.086738238952   112.72381483   232.42103696
 H     33  32  31     1.122764445465   107.20551307   236.33907805
 H     33  32  31     1.094760247726   107.03899699   126.07370100
 H     34  33  32     1.132298547204   109.16160441   236.81199910
 H     34  33  32     1.084619749037   118.60373191   114.07455854
 H     35  31  23     1.103902169578   103.33043393     7.87448218
 H     35  31  23     1.119374825516   113.36428450   120.18266344
 C     29  20  19     3.063511057594   161.17192120    72.71069000
 C     46  29  20     1.552481883952   146.08323983   282.18448991
 C     47  46  29     1.537855649923   107.99808424    84.23328595
 C     48  47  46     1.559583277674   106.44055272   347.08606028
 C     49  48  47     1.494958193395   108.35754574     6.18710199
 H     46  29  20     1.066442684817   100.89846478   117.18038547
 H     46  29  20     1.117407714310    50.75153707   218.81525308
 H     47  46  29     1.052758281848   109.69461954   325.16278553
 H     47  46  29     1.164044672682   105.55126560   195.68279115
 H     48  47  46     1.075453392760   105.88562877   232.37016452
 H     48  47  46     1.123654751247   118.72135079   116.91765676
 H     49  48  47     1.074941858893   108.06631166   246.24882120
 H     49  48  47     1.067988763986   110.65022275   128.63678017
 H     50  49  48     1.048808848170   108.86607763   245.78211602
 H     50  49  48     1.085633455638   113.15934996   127.90442151
 C     22  16   7     3.891606352138   127.33051646    82.24174383
 C     61  22  16     1.507249149942    99.52073346    11.63666088
 C     62  61  22     1.531731046888   106.38339713   300.23559949
 C     63  62  61     1.530914759221   108.16117513    14.57897328
 C     64  63  62     1.545703723228   108.06010659   350.41773708
 H     61  22  16     1.055177710151    71.10610335   112.66640100
 H     61  22  16     1.094074951729   148.68091290   202.61029824
 H     62  61  22     1.078795624759   117.05162859   172.17233833
 H     62  61  22     1.087014259336   100.90661616    59.48692951
 H     63  62  61     1.079722186491   108.91432286   245.76444624
 H     63  62  61     1.040240356841   109.94780886   131.59655420
 H     64  63  62     1.031746092796   116.42397398   234.88654016
 H     64  63  62     1.139868413458   107.92932998   111.01214392
 H     65  64  63     1.096767979110   111.24879031   238.90238563
 H     65  64  63     1.128583182579   111.46664522   118.11904386
 C     42  34  33     2.741495942000   152.37427671   141.51147388
 C     76  42  34     1.580917455151    68.43669012   173.50638151
 C     77  76  42     1.517695621658   108.67067612   204.08595325
 C     78  77  76     1.518749485597   105.78951668   350.60087836
 C     76  42  34     1.471937498673   160.29889884    86.89176195
 H     76  42  34     1.084527546907    59.61236994    45.58995209
 H     76  42  34     1.058725649071    87.30842061   288.73261986
 H     77  76  42     1.099681772150   109.73353324    77.13788504
 H     77  76  42     1.096083938392   112.17038311   324.59639091
 H     78  77  76     1.082312339392   110.02563789   233.82622436
 H     78  77  76     1.074941858893   107.11074629   106.00440539
 H     79  78  77     1.072800074571   116.06479007   248.10482100
 H     79  78  77     1.094440496327   102.14146199   128.29399801
 H     80  76  42     1.105169670232   108.04479747   207.07605766
 H     80  76  42     1.103630372906   109.78983175   325.25592145

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.935225900027     0.00000000     0.00000000
 C      2   1   0     2.994187424679   106.39368593     0.00000000
 C      3   2   1     2.773265654715   106.84180675    16.44409968
 C      4   3   2     2.869087243639   109.24214260   336.81199071
 H      1   2   3     2.107447121022   113.96549291   242.77203432
 H      1   2   3     2.102527334355   111.56504797   121.57789776
 H      2   1   3     2.128774602652   112.73070060   245.45152958
 H      2   1   3     2.060928078789   107.90163553   121.42231588
 H      3   2   1     1.980789984584   108.46062787   255.88525944
 H      3   2   1     1.962951600336   108.07335807   135.17851735
 H      4   3   2     2.054941409967   109.61784628   209.39316478
 H      4   3   2     2.061274598855   110.92466280   104.25542078
 H      5   4   3     1.993638681041   109.21668967   249.18657818
 H      5   4   3     2.055288939381   106.00532261   136.80127552
 C      7   1   2     5.747191255510   133.87402877   293.90069329
 C     16   7   1     2.847786561497   110.80249730   355.57674349
 C     17  16   7     2.844022136108   107.79160666   218.24201148
 C     18  17  16     2.958432501913   111.44721738   351.06607237
 C     19  18  17     2.845528503871   103.67713574     0.34241861
 H     16   7   1     2.007739528761    48.84156906   268.21332642
 H     16   7   1     2.121212324390    58.57323431   103.89792193
 H     17  16   7     2.111340869274   120.86605623    94.18732724
 H     17  16   7     2.087612884765   109.99296863   338.32463565
 H     18  17  16     1.953377281587   114.59589513   232.57614661
 H     18  17  16     2.015373209398   110.53418361   111.96123690
 H     19  18  17     2.021035375314   114.46885845   232.46564790
 H     19  18  17     2.095552065650   105.80026446   112.10072855
 H     20  19  18     2.136477265411   106.49965595   243.12341854
 H     20  19  18     2.032927289377   108.80983403   132.27466689
 C     23  17  16     5.959742051693   143.60730488   187.78220072
 C     31  23  17     2.980919437722    87.45388574   232.45956236
 C     32  31  23     2.903605866998   103.16192090   105.27171543
 C     33  32  31     2.884479852620   112.39358080   356.36120981
 C     31  23  17     2.837674074938    91.24261012   340.03572330
 H     31  23  17     2.029323039332   142.53125760    99.09485247
 H     31  23  17     2.047368050475    32.54492241   107.74994781
 H     32  31  23     2.048327148054   105.19313242   347.19940082
 H     32  31  23     2.053637650879   112.72381483   232.42103696
 H     33  32  31     2.121717314833   107.20551307   236.33907805
 H     33  32  31     2.068797050505   107.03899699   126.07370100
 H     34  33  32     2.139734156052   109.16160441   236.81199910
 H     34  33  32     2.049634285121   118.60373191   114.07455854
 H     35  31  23     2.086072779145   103.33043393     7.87448218
 H     35  31  23     2.115311861432   113.36428450   120.18266344
 C     29  20  19     5.789196907092   161.17192120    72.71069000
 C     46  29  20     2.933765588544   146.08323983   282.18448991
 C     47  46  29     2.906126011858   107.99808424    84.23328595
 C     48  47  46     2.947185277847   106.44055272   347.08606028
 C     49  48  47     2.825061567179   108.35754574     6.18710199
 H     46  29  20     2.015284611828   100.89846478   117.18038547
 H     46  29  20     2.111594559977    50.75153707   218.81525308
 H     47  46  29     1.989424837911   109.69461954   325.16278553
 H     47  46  29     2.199725639020   105.55126560   195.68279115
 H     48  47  46     2.032312382114   105.88562877   232.37016452
 H     48  47  46     2.123399748936   118.72135079   116.91765676
 H     49  48  47     2.031345723196   108.06631166   246.24882120
 H     49  48  47     2.018206278038   110.65022275   128.63678017
 H     50  49  48     1.981961489875   108.86607763   245.78211602
 H     50  49  48     2.051549912978   113.15934996   127.90442151
 C     22  16   7     7.354070226569   127.33051646    82.24174383
 C     61  22  16     2.848288108975    99.52073346    11.63666088
 C     62  61  22     2.894552189442   106.38339713   300.23559949
 C     63  62  61     2.893009629305   108.16117513    14.57897328
 C     64  63  62     2.920956721083   108.06010659   350.41773708
 H     61  22  16     1.993996894804    71.10610335   112.66640100
 H     61  22  16     2.067502028750   148.68091290   202.61029824
 H     62  61  22     2.038628285268   117.05162859   172.17233833
 H     62  61  22     2.054159253812   100.90661616    59.48692951
 H     63  62  61     2.040379233186   108.91432286   245.76444624
 H     63  62  61     1.965769387881   109.94780886   131.59655420
 H     64  63  62     1.949717555128   116.42397398   234.88654016
 H     64  63  62     2.154039130144   107.92932998   111.01214392
 H     65  64  63     2.072591112971   111.24879031   238.90238563
 H     65  64  63     2.132713134423   111.46664522   118.11904386
 C     42  34  33     5.180676527636   152.37427671   141.51147388
 C     76  42  34     2.987501030570    68.43669012   173.50638151
 C     77  76  42     2.868029079585   108.67067612   204.08595325
 C     78  77  76     2.870020593811   105.78951668   350.60087836
 C     76  42  34     2.781558758741   160.29889884    86.89176195
 H     76  42  34     2.049460048348    59.61236994    45.58995209
 H     76  42  34     2.000701527701    87.30842061   288.73261986
 H     77  76  42     2.078097383830   109.73353324    77.13788504
 H     77  76  42     2.071298463350   112.17038311   324.59639091
 H     78  77  76     2.045273912814   110.02563789   233.82622436
 H     78  77  76     2.031345723196   107.11074629   106.00440539
 H     79  78  77     2.027298337390   116.06479007   248.10482100
 H     79  78  77     2.068192807930   102.14146199   128.29399801
 H     80  76  42     2.088468008254   108.04479747   207.07605766
 H     80  76  42     2.085559157869   109.78983175   325.25592145

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     86913
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    157298
          la=0 lb=0:  30374 shell pairs
          la=1 lb=0:  27423 shell pairs
          la=1 lb=1:   6242 shell pairs
          la=2 lb=0:  10084 shell pairs
          la=2 lb=1:   4498 shell pairs
          la=2 lb=2:    832 shell pairs
          la=3 lb=0:   4563 shell pairs
          la=3 lb=1:   2031 shell pairs
          la=3 lb=2:    710 shell pairs
          la=3 lb=3:    156 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.5 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3032.459397281330 Eh

SHARK setup successfully completed in   3.4 seconds

Maximum memory used throughout the entire GTOINT-calculation: 122.8 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            ....   3032.4593972813 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                        ... 5.672e-05
Time for diagonalization                   ...    0.243 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.223 sec
Total time needed                          ...    0.477 sec

Time for model grid setup =    1.020 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 (   1.4 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.1 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.1 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                  ...    46685
Total number of batches                      ...      786
Average number of points per batch           ...       59
Average number of grid points per atom       ...      519
UseSFitting                                  ... on

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

Total number of grid points                  ...    94893
Total number of batches                      ...     1529
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1054
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                  ...   204373
Total number of batches                      ...     3239
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2271
UseSFitting                                  ... on

Time for X-Grid setup             =    4.359 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3951222838   0.000000000000 0.03767461  0.00043372  0.2228064 0.7000
  1  -1170.0402711870  -0.645148903179 0.02996924  0.00034821  0.1626835 0.7000
                               ***Turning on DIIS***
  2  -1170.4215177692  -0.381246582166 0.02181916  0.00023355  0.1206198 0.7000
  3  -1174.8176618325  -4.396144063352 0.05414438  0.00051680  0.0890637 0.0000
  4  -1170.9743642491   3.843297583407 0.00540340  0.00009449  0.0077505 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  -1171.22780378  -0.2534395262  0.001090  0.001090  0.002412  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.20200963   0.0257941411  0.000363  0.000474  0.002348  0.000038
  7  -1171.20213977  -0.0001301368  0.000159  0.000352  0.000937  0.000015
  8  -1171.20215997  -0.0000202038  0.000045  0.000045  0.000283  0.000004
  9  -1171.20216126  -0.0000012802  0.000009  0.000010  0.000041  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.748294558 Eh
New exchange energy                            =   -177.748344691 Eh
Exchange energy change after final integration =     -0.000050133 Eh
Total energy after final integration           =  -1171.202211374 Eh
Final COS-X integration done in                =    44.462 sec

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

Total Energy       :        -1171.20221137 Eh          -31870.03241 eV

Components:
Nuclear Repulsion  :         3032.45939728 Eh           82517.41530 eV
Electronic Energy  :        -4203.66160866 Eh         -114387.44772 eV
One Electron Energy:        -7617.67373434 Eh         -207287.44060 eV
Two Electron Energy:         3414.01212569 Eh           92899.99288 eV
Max COSX asymmetry :            0.00000513 Eh               0.00014 eV

Virial components:
Potential Energy   :        -2342.60130389 Eh          -63745.42223 eV
Kinetic Energy     :         1171.39909252 Eh           31875.38982 eV
Virial Ratio       :            1.99983193


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

  Last Energy change         ...    1.4013e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.5535e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.7507e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.5350e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.9959e-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     -11.218591      -305.2734 
   1   2.0000     -11.216854      -305.2261 
   2   2.0000     -11.215925      -305.2008 
   3   2.0000     -11.214896      -305.1728 
   4   2.0000     -11.214293      -305.1564 
   5   2.0000     -11.213028      -305.1220 
   6   2.0000     -11.212676      -305.1124 
   7   2.0000     -11.212042      -305.0952 
   8   2.0000     -11.211607      -305.0833 
   9   2.0000     -11.210282      -305.0473 
  10   2.0000     -11.209310      -305.0208 
  11   2.0000     -11.209256      -305.0194 
  12   2.0000     -11.209024      -305.0131 
  13   2.0000     -11.208947      -305.0110 
  14   2.0000     -11.208357      -304.9949 
  15   2.0000     -11.207413      -304.9692 
  16   2.0000     -11.205838      -304.9263 
  17   2.0000     -11.204692      -304.8952 
  18   2.0000     -11.204528      -304.8907 
  19   2.0000     -11.203950      -304.8750 
  20   2.0000     -11.200442      -304.7795 
  21   2.0000     -11.200186      -304.7726 
  22   2.0000     -11.199219      -304.7462 
  23   2.0000     -11.198339      -304.7223 
  24   2.0000     -11.197852      -304.7090 
  25   2.0000     -11.197841      -304.7087 
  26   2.0000     -11.197346      -304.6953 
  27   2.0000     -11.197282      -304.6935 
  28   2.0000     -11.196636      -304.6760 
  29   2.0000     -11.191936      -304.5481 
  30   2.0000      -1.114524       -30.3278 
  31   2.0000      -1.109966       -30.2037 
  32   2.0000      -1.109617       -30.1942 
  33   2.0000      -1.108648       -30.1679 
  34   2.0000      -1.107919       -30.1480 
  35   2.0000      -1.106880       -30.1197 
  36   2.0000      -0.980145       -26.6711 
  37   2.0000      -0.975943       -26.5567 
  38   2.0000      -0.969593       -26.3840 
  39   2.0000      -0.966681       -26.3047 
  40   2.0000      -0.963339       -26.2138 
  41   2.0000      -0.960543       -26.1377 
  42   2.0000      -0.958846       -26.0915 
  43   2.0000      -0.957697       -26.0603 
  44   2.0000      -0.956666       -26.0322 
  45   2.0000      -0.955261       -25.9940 
  46   2.0000      -0.955007       -25.9871 
  47   2.0000      -0.945169       -25.7194 
  48   2.0000      -0.781926       -21.2773 
  49   2.0000      -0.776641       -21.1335 
  50   2.0000      -0.773543       -21.0492 
  51   2.0000      -0.772937       -21.0327 
  52   2.0000      -0.771697       -20.9990 
  53   2.0000      -0.770614       -20.9695 
  54   2.0000      -0.768154       -20.9025 
  55   2.0000      -0.767167       -20.8757 
  56   2.0000      -0.765542       -20.8314 
  57   2.0000      -0.763236       -20.7687 
  58   2.0000      -0.762626       -20.7521 
  59   2.0000      -0.758720       -20.6458 
  60   2.0000      -0.665080       -18.0977 
  61   2.0000      -0.663975       -18.0677 
  62   2.0000      -0.661387       -17.9972 
  63   2.0000      -0.656796       -17.8723 
  64   2.0000      -0.655249       -17.8302 
  65   2.0000      -0.652146       -17.7458 
  66   2.0000      -0.646782       -17.5998 
  67   2.0000      -0.641172       -17.4472 
  68   2.0000      -0.637449       -17.3459 
  69   2.0000      -0.635293       -17.2872 
  70   2.0000      -0.633779       -17.2460 
  71   2.0000      -0.629394       -17.1267 
  72   2.0000      -0.595177       -16.1956 
  73   2.0000      -0.585938       -15.9442 
  74   2.0000      -0.579332       -15.7644 
  75   2.0000      -0.577585       -15.7169 
  76   2.0000      -0.574554       -15.6344 
  77   2.0000      -0.571865       -15.5612 
  78   2.0000      -0.569828       -15.5058 
  79   2.0000      -0.567085       -15.4312 
  80   2.0000      -0.565898       -15.3989 
  81   2.0000      -0.564511       -15.3611 
  82   2.0000      -0.562951       -15.3187 
  83   2.0000      -0.561492       -15.2790 
  84   2.0000      -0.494875       -13.4662 
  85   2.0000      -0.492117       -13.3912 
  86   2.0000      -0.490892       -13.3579 
  87   2.0000      -0.484393       -13.1810 
  88   2.0000      -0.483390       -13.1537 
  89   2.0000      -0.482091       -13.1184 
  90   2.0000      -0.479075       -13.0363 
  91   2.0000      -0.476432       -12.9644 
  92   2.0000      -0.475881       -12.9494 
  93   2.0000      -0.475560       -12.9406 
  94   2.0000      -0.473654       -12.8888 
  95   2.0000      -0.472895       -12.8681 
  96   2.0000      -0.468560       -12.7502 
  97   2.0000      -0.466150       -12.6846 
  98   2.0000      -0.465649       -12.6710 
  99   2.0000      -0.463493       -12.6123 
 100   2.0000      -0.462187       -12.5767 
 101   2.0000      -0.459985       -12.5168 
 102   2.0000      -0.458090       -12.4653 
 103   2.0000      -0.456715       -12.4278 
 104   2.0000      -0.455194       -12.3865 
 105   2.0000      -0.452626       -12.3166 
 106   2.0000      -0.451714       -12.2918 
 107   2.0000      -0.449247       -12.2246 
 108   2.0000      -0.447224       -12.1696 
 109   2.0000      -0.446559       -12.1515 
 110   2.0000      -0.445083       -12.1113 
 111   2.0000      -0.443914       -12.0795 
 112   2.0000      -0.442733       -12.0474 
 113   2.0000      -0.437510       -11.9052 
 114   2.0000      -0.435956       -11.8630 
 115   2.0000      -0.434985       -11.8365 
 116   2.0000      -0.433857       -11.8059 
 117   2.0000      -0.433436       -11.7944 
 118   2.0000      -0.429546       -11.6885 
 119   2.0000      -0.424330       -11.5466 
 120   0.0000       0.103675         2.8211 
 121   0.0000       0.118557         3.2261 
 122   0.0000       0.122867         3.3434 
 123   0.0000       0.128717         3.5026 
 124   0.0000       0.137969         3.7543 
 125   0.0000       0.142712         3.8834 
 126   0.0000       0.145106         3.9485 
 127   0.0000       0.149154         4.0587 
 128   0.0000       0.154743         4.2108 
 129   0.0000       0.161898         4.4055 
 130   0.0000       0.164254         4.4696 
 131   0.0000       0.166864         4.5406 
 132   0.0000       0.170512         4.6399 
 133   0.0000       0.172843         4.7033 
 134   0.0000       0.174615         4.7515 
 135   0.0000       0.179869         4.8945 
 136   0.0000       0.182015         4.9529 
 137   0.0000       0.185758         5.0547 
 138   0.0000       0.187202         5.0940 
 139   0.0000       0.188173         5.1204 
 140   0.0000       0.189060         5.1446 
 141   0.0000       0.194550         5.2940 
 142   0.0000       0.196256         5.3404 
 143   0.0000       0.199181         5.4200 
 144   0.0000       0.201072         5.4714 
 145   0.0000       0.203782         5.5452 
 146   0.0000       0.206672         5.6238 
 147   0.0000       0.209680         5.7057 
 148   0.0000       0.211425         5.7532 
 149   0.0000       0.214739         5.8433 
 150   0.0000       0.221484         6.0269 
 151   0.0000       0.222667         6.0591 
 152   0.0000       0.229275         6.2389 
 153   0.0000       0.229996         6.2585 
 154   0.0000       0.231778         6.3070 
 155   0.0000       0.235600         6.4110 
 156   0.0000       0.237473         6.4620 
 157   0.0000       0.245313         6.6753 
 158   0.0000       0.246118         6.6972 
 159   0.0000       0.247685         6.7399 
 160   0.0000       0.248025         6.7491 
 161   0.0000       0.252330         6.8663 
 162   0.0000       0.256887         6.9903 
 163   0.0000       0.261236         7.1086 
 164   0.0000       0.262115         7.1325 
 165   0.0000       0.265423         7.2225 
 166   0.0000       0.268610         7.3092 
 167   0.0000       0.269706         7.3391 
 168   0.0000       0.274784         7.4773 
 169   0.0000       0.276278         7.5179 
 170   0.0000       0.277087         7.5399 
 171   0.0000       0.280904         7.6438 
 172   0.0000       0.282547         7.6885 
 173   0.0000       0.282604         7.6900 
 174   0.0000       0.286872         7.8062 
 175   0.0000       0.289957         7.8901 
 176   0.0000       0.293675         7.9913 
 177   0.0000       0.294475         8.0131 
 178   0.0000       0.298006         8.1091 
 179   0.0000       0.298736         8.1290 
 180   0.0000       0.300886         8.1875 
 181   0.0000       0.303194         8.2503 
 182   0.0000       0.306957         8.3527 
 183   0.0000       0.308624         8.3981 
 184   0.0000       0.310842         8.4584 
 185   0.0000       0.312439         8.5019 
 186   0.0000       0.316319         8.6075 
 187   0.0000       0.318052         8.6546 
 188   0.0000       0.322623         8.7790 
 189   0.0000       0.327943         8.9238 
 190   0.0000       0.330205         8.9853 
 191   0.0000       0.331332         9.0160 
 192   0.0000       0.333330         9.0704 
 193   0.0000       0.335161         9.1202 
 194   0.0000       0.337149         9.1743 
 195   0.0000       0.340391         9.2625 
 196   0.0000       0.345413         9.3992 
 197   0.0000       0.348013         9.4699 
 198   0.0000       0.349278         9.5044 
 199   0.0000       0.352215         9.5842 
 200   0.0000       0.354524         9.6471 
 201   0.0000       0.356771         9.7082 
 202   0.0000       0.361567         9.8387 
 203   0.0000       0.363429         9.8894 
 204   0.0000       0.364670         9.9232 
 205   0.0000       0.368978        10.0404 
 206   0.0000       0.371619        10.1123 
 207   0.0000       0.374681        10.1956 
 208   0.0000       0.379705        10.3323 
 209   0.0000       0.381389        10.3781 
 210   0.0000       0.385534        10.4909 
 211   0.0000       0.389903        10.6098 
 212   0.0000       0.393437        10.7060 
 213   0.0000       0.395128        10.7520 
 214   0.0000       0.397017        10.8034 
 215   0.0000       0.401255        10.9187 
 216   0.0000       0.405382        11.0310 
 217   0.0000       0.406563        11.0631 
 218   0.0000       0.413787        11.2597 
 219   0.0000       0.414543        11.2803 
 220   0.0000       0.418526        11.3887 
 221   0.0000       0.421040        11.4571 
 222   0.0000       0.424846        11.5607 
 223   0.0000       0.430659        11.7188 
 224   0.0000       0.435151        11.8411 
 225   0.0000       0.436001        11.8642 
 226   0.0000       0.442478        12.0404 
 227   0.0000       0.444455        12.0942 
 228   0.0000       0.448893        12.2150 
 229   0.0000       0.450208        12.2508 
 230   0.0000       0.454272        12.3614 
 231   0.0000       0.458484        12.4760 
 232   0.0000       0.458806        12.4847 
 233   0.0000       0.466246        12.6872 
 234   0.0000       0.468571        12.7505 
 235   0.0000       0.475124        12.9288 
 236   0.0000       0.482691        13.1347 
 237   0.0000       0.485392        13.2082 
 238   0.0000       0.491167        13.3653 
 239   0.0000       0.493703        13.4343 
 240   0.0000       0.496729        13.5167 
 241   0.0000       0.500743        13.6259 
 242   0.0000       0.508115        13.8265 
 243   0.0000       0.510054        13.8793 
 244   0.0000       0.513007        13.9596 
 245   0.0000       0.515284        14.0216 
 246   0.0000       0.516035        14.0420 
 247   0.0000       0.520844        14.1729 
 248   0.0000       0.523554        14.2466 
 249   0.0000       0.524596        14.2750 
 250   0.0000       0.529538        14.4095 
 251   0.0000       0.531326        14.4581 
 252   0.0000       0.533542        14.5184 
 253   0.0000       0.537246        14.6192 
 254   0.0000       0.538805        14.6616 
 255   0.0000       0.541631        14.7385 
 256   0.0000       0.545803        14.8521 
 257   0.0000       0.546249        14.8642 
 258   0.0000       0.549292        14.9470 
 259   0.0000       0.553467        15.0606 
 260   0.0000       0.556567        15.1450 
 261   0.0000       0.557913        15.1816 
 262   0.0000       0.563038        15.3211 
 263   0.0000       0.564827        15.3697 
 264   0.0000       0.569185        15.4883 
 265   0.0000       0.570783        15.5318 
 266   0.0000       0.572699        15.5839 
 267   0.0000       0.575523        15.6608 
 268   0.0000       0.578440        15.7401 
 269   0.0000       0.579265        15.7626 
 270   0.0000       0.581612        15.8265 
 271   0.0000       0.582321        15.8458 
 272   0.0000       0.584664        15.9095 
 273   0.0000       0.587924        15.9982 
 274   0.0000       0.589596        16.0437 
 275   0.0000       0.590587        16.0707 
 276   0.0000       0.592482        16.1223 
 277   0.0000       0.594701        16.1826 
 278   0.0000       0.596242        16.2246 
 279   0.0000       0.601694        16.3729 
 280   0.0000       0.603037        16.4095 
 281   0.0000       0.603719        16.4280 
 282   0.0000       0.604871        16.4594 
 283   0.0000       0.606871        16.5138 
 284   0.0000       0.608413        16.5558 
 285   0.0000       0.609488        16.5850 
 286   0.0000       0.611533        16.6407 
 287   0.0000       0.614253        16.7147 
 288   0.0000       0.616693        16.7811 
 289   0.0000       0.618446        16.8288 
 290   0.0000       0.621408        16.9094 
 291   0.0000       0.622382        16.9359 
 292   0.0000       0.624124        16.9833 
 293   0.0000       0.628101        17.0915 
 294   0.0000       0.630001        17.1432 
 295   0.0000       0.631068        17.1722 
 296   0.0000       0.635333        17.2883 
 297   0.0000       0.636219        17.3124 
 298   0.0000       0.640367        17.4253 
 299   0.0000       0.641634        17.4598 
 300   0.0000       0.645189        17.5565 
 301   0.0000       0.646611        17.5952 
 302   0.0000       0.647894        17.6301 
 303   0.0000       0.649312        17.6687 
 304   0.0000       0.652373        17.7520 
 305   0.0000       0.653799        17.7908 
 306   0.0000       0.657229        17.8841 
 307   0.0000       0.658604        17.9215 
 308   0.0000       0.662345        18.0233 
 309   0.0000       0.666361        18.1326 
 310   0.0000       0.668014        18.1776 
 311   0.0000       0.669752        18.2249 
 312   0.0000       0.670718        18.2512 
 313   0.0000       0.676854        18.4181 
 314   0.0000       0.677779        18.4433 
 315   0.0000       0.681586        18.5469 
 316   0.0000       0.687996        18.7213 
 317   0.0000       0.690126        18.7793 
 318   0.0000       0.691461        18.8156 
 319   0.0000       0.693582        18.8733 
 320   0.0000       0.696013        18.9395 
 321   0.0000       0.700732        19.0679 
 322   0.0000       0.702273        19.1098 
 323   0.0000       0.703312        19.1381 
 324   0.0000       0.707734        19.2584 
 325   0.0000       0.709700        19.3119 
 326   0.0000       0.711936        19.3728 
 327   0.0000       0.716723        19.5030 
 328   0.0000       0.720581        19.6080 
 329   0.0000       0.722567        19.6621 
 330   0.0000       0.724309        19.7094 
 331   0.0000       0.726731        19.7754 
 332   0.0000       0.729655        19.8549 
 333   0.0000       0.730947        19.8901 
 334   0.0000       0.735875        20.0242 
 335   0.0000       0.736634        20.0448 
 336   0.0000       0.736830        20.0502 
 337   0.0000       0.741804        20.1855 
 338   0.0000       0.744693        20.2641 
 339   0.0000       0.749784        20.4026 
 340   0.0000       0.752153        20.4671 
 341   0.0000       0.756538        20.5865 
 342   0.0000       0.758408        20.6373 
 343   0.0000       0.762669        20.7533 
 344   0.0000       0.765718        20.8363 
 345   0.0000       0.768302        20.9066 
 346   0.0000       0.772086        21.0095 
 347   0.0000       0.775879        21.1127 
 348   0.0000       0.778127        21.1739 
 349   0.0000       0.781614        21.2688 
 350   0.0000       0.783774        21.3276 
 351   0.0000       0.787950        21.4412 
 352   0.0000       0.793956        21.6046 
 353   0.0000       0.801453        21.8086 
 354   0.0000       0.807448        21.9718 
 355   0.0000       0.813165        22.1273 
 356   0.0000       0.814725        22.1698 
 357   0.0000       0.818040        22.2600 
 358   0.0000       0.822369        22.3778 
 359   0.0000       0.828017        22.5315 
 360   0.0000       0.828989        22.5579 
 361   0.0000       0.835948        22.7473 
 362   0.0000       0.838363        22.8130 
 363   0.0000       0.845723        23.0133 
 364   0.0000       0.848234        23.0816 
 365   0.0000       0.856684        23.3116 
 366   0.0000       0.858849        23.3705 
 367   0.0000       0.862100        23.4589 
 368   0.0000       0.869458        23.6592 
 369   0.0000       0.871501        23.7147 
 370   0.0000       0.874419        23.7941 
 371   0.0000       0.877969        23.8907 
 372   0.0000       0.889387        24.2015 
 373   0.0000       0.889817        24.2131 
 374   0.0000       0.892513        24.2865 
 375   0.0000       0.895857        24.3775 
 376   0.0000       0.899797        24.4847 
 377   0.0000       0.904374        24.6093 
 378   0.0000       0.911478        24.8026 
 379   0.0000       0.913649        24.8616 
 380   0.0000       0.916799        24.9474 
 381   0.0000       0.923737        25.1362 
 382   0.0000       0.928719        25.2717 
 383   0.0000       0.931981        25.3605 
 384   0.0000       0.934066        25.4172 
 385   0.0000       0.940788        25.6002 
 386   0.0000       0.950078        25.8529 
 387   0.0000       0.952252        25.9121 
 388   0.0000       0.956582        26.0299 
 389   0.0000       0.963505        26.2183 
 390   0.0000       0.971114        26.4253 
 391   0.0000       0.978813        26.6349 
 392   0.0000       0.987959        26.8837 
 393   0.0000       0.991794        26.9881 
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 977   0.0000       3.658588        99.5552 
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 1007   0.0000       3.770484       102.6001 
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 1022   0.0000       3.840338       104.5009 
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 1046   0.0000       3.949138       107.4615 
 1047   0.0000       3.957450       107.6877 
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 1051   0.0000       4.012971       109.1985 
 1052   0.0000       4.016145       109.2849 
 1053   0.0000       4.024670       109.5168 
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 1055   0.0000       4.032432       109.7280 
 1056   0.0000       4.035912       109.8227 
 1057   0.0000       4.046521       110.1114 
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 1060   0.0000       4.055225       110.3483 
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 1063   0.0000       4.071113       110.7806 
 1064   0.0000       4.089732       111.2873 
 1065   0.0000       4.092624       111.3660 
 1066   0.0000       4.099960       111.5656 
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 1073   0.0000       4.137767       112.5944 
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 1079   0.0000       4.183286       113.8330 
 1080   0.0000       4.183785       113.8466 
 1081   0.0000       4.186386       113.9174 
 1082   0.0000       4.192004       114.0702 
 1083   0.0000       4.200264       114.2950 
 1084   0.0000       4.203102       114.3722 
 1085   0.0000       4.208892       114.5298 
 1086   0.0000       4.211624       114.6041 
 1087   0.0000       4.213791       114.6631 
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 1091   0.0000       4.227173       115.0272 
 1092   0.0000       4.234047       115.2143 
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 1097   0.0000       4.255367       115.7944 
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 1099   0.0000       4.264661       116.0473 
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 1118   0.0000       4.356184       118.5378 
 1119   0.0000       4.358534       118.6017 
 1120   0.0000       4.364602       118.7669 
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 1123   0.0000       4.374691       119.0414 
 1124   0.0000       4.378707       119.1507 
 1125   0.0000       4.381435       119.2249 
 1126   0.0000       4.386890       119.3734 
 1127   0.0000       4.389772       119.4518 
 1128   0.0000       4.392072       119.5144 
 1129   0.0000       4.395785       119.6154 
 1130   0.0000       4.400629       119.7472 
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 1132   0.0000       4.411312       120.0379 
 1133   0.0000       4.419479       120.2601 
 1134   0.0000       4.447463       121.0216 
 1135   0.0000       4.453272       121.1797 
 1136   0.0000       4.456074       121.2560 
 1137   0.0000       4.468417       121.5918 
 1138   0.0000       4.471202       121.6676 
 1139   0.0000       4.474603       121.7601 
 1140   0.0000       4.477620       121.8422 
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 1147   0.0000       4.534206       123.3820 
 1148   0.0000       4.543445       123.6334 
 1149   0.0000       4.545701       123.6948 
 1150   0.0000       4.550013       123.8121 
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 1153   0.0000       4.576022       124.5199 
 1154   0.0000       4.580124       124.6315 
 1155   0.0000       4.587287       124.8264 
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 1157   0.0000       4.595180       125.0412 
 1158   0.0000       4.597388       125.1013 
 1159   0.0000       4.600901       125.1969 
 1160   0.0000       4.604988       125.3081 
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 1167   0.0000       4.658903       126.7752 
 1168   0.0000       4.661996       126.8594 
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 1177   0.0000       4.720429       128.4494 
 1178   0.0000       4.728470       128.6682 
 1179   0.0000       4.740996       129.0091 
 1180   0.0000       4.745647       129.1356 
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 1183   0.0000       4.766496       129.7029 
 1184   0.0000       4.768287       129.7517 
 1185   0.0000       4.772121       129.8560 
 1186   0.0000       4.781036       130.0986 
 1187   0.0000       4.785090       130.2089 
 1188   0.0000       4.802371       130.6791 
 1189   0.0000       4.816488       131.0633 
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 1193   0.0000       4.847061       131.8952 
 1194   0.0000       4.848070       131.9227 
 1195   0.0000       4.854588       132.1000 
 1196   0.0000       4.858752       132.2134 
 1197   0.0000       4.863206       132.3346 
 1198   0.0000       4.872484       132.5870 
 1199   0.0000       4.877260       132.7170 
 1200   0.0000       4.892373       133.1282 
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 1202   0.0000       4.911095       133.6377 
 1203   0.0000       4.920067       133.8818 
 1204   0.0000       4.934099       134.2637 
 1205   0.0000       4.954875       134.8290 
 1206   0.0000       5.012631       136.4006 
 1207   0.0000       5.016857       136.5156 
 1208   0.0000       5.036229       137.0428 
 1209   0.0000       5.039545       137.1330 
 1210   0.0000       5.043279       137.2346 
 1211   0.0000       5.074797       138.0922 
 1212   0.0000       5.113657       139.1497 
 1213   0.0000       5.118984       139.2946 
 1214   0.0000       5.127455       139.5251 
 1215   0.0000       5.133736       139.6961 
 1216   0.0000       5.139210       139.8450 
 1217   0.0000       5.144936       140.0008 
 1218   0.0000       5.157126       140.3325 
 1219   0.0000       5.165296       140.5548 
 1220   0.0000       5.174951       140.8176 
 1221   0.0000       5.180835       140.9777 
 1222   0.0000       5.207281       141.6973 
 1223   0.0000       5.209103       141.7469 
 1224   0.0000       5.216990       141.9615 
 1225   0.0000       5.228276       142.2686 
 1226   0.0000       5.234755       142.4449 
 1227   0.0000       5.242676       142.6605 
 1228   0.0000       5.248655       142.8232 
 1229   0.0000       5.251550       142.9019 
 1230   0.0000       5.262286       143.1941 
 1231   0.0000       5.266672       143.3134 
 1232   0.0000       5.276070       143.5692 
 1233   0.0000       5.283701       143.7768 
 1234   0.0000       5.284269       143.7923 
 1235   0.0000       5.286947       143.8651 
 1236   0.0000       5.293034       144.0308 
 1237   0.0000       5.295426       144.0959 
 1238   0.0000       5.299438       144.2050 
 1239   0.0000       5.307339       144.4200 
 1240   0.0000       5.314587       144.6173 
 1241   0.0000       5.325644       144.9181 
 1242   0.0000       5.333550       145.1333 
 1243   0.0000       5.345089       145.4473 
 1244   0.0000       5.352431       145.6471 
 1245   0.0000       5.359397       145.8366 
 1246   0.0000       5.377816       146.3378 
 1247   0.0000       5.400595       146.9577 
 1248   0.0000       5.406546       147.1196 
 1249   0.0000       5.412086       147.2703 
 1250   0.0000       5.416436       147.3887 
 1251   0.0000       5.430036       147.7588 
 1252   0.0000       5.435753       147.9144 
 1253   0.0000       5.438037       147.9765 
 1254   0.0000       5.441640       148.0745 
 1255   0.0000       5.452747       148.3768 
 1256   0.0000       5.456017       148.4658 
 1257   0.0000       5.463310       148.6642 
 1258   0.0000       5.475720       149.0019 
 1259   0.0000       5.487086       149.3112 
 1260   0.0000      23.294313       633.8705 
 1261   0.0000      23.307614       634.2324 
 1262   0.0000      23.320399       634.5803 
 1263   0.0000      23.344028       635.2233 
 1264   0.0000      23.375278       636.0736 
 1265   0.0000      23.475542       638.8020 
 1266   0.0000      23.561337       641.1366 
 1267   0.0000      23.579482       641.6303 
 1268   0.0000      23.598613       642.1509 
 1269   0.0000      23.601719       642.2354 
 1270   0.0000      23.608934       642.4318 
 1271   0.0000      23.622644       642.8048 
 1272   0.0000      23.640401       643.2880 
 1273   0.0000      23.643673       643.3771 
 1274   0.0000      23.652791       643.6252 
 1275   0.0000      23.668339       644.0482 
 1276   0.0000      23.686208       644.5345 
 1277   0.0000      23.690286       644.6455 
 1278   0.0000      23.700434       644.9216 
 1279   0.0000      23.706811       645.0951 
 1280   0.0000      23.709536       645.1693 
 1281   0.0000      23.724910       645.5876 
 1282   0.0000      23.732693       645.7994 
 1283   0.0000      23.739262       645.9782 
 1284   0.0000      23.750387       646.2809 
 1285   0.0000      23.772771       646.8900 
 1286   0.0000      23.791804       647.4079 
 1287   0.0000      23.834125       648.5595 
 1288   0.0000      23.849244       648.9709 
 1289   0.0000      23.873267       649.6246 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.152107
   1 C :   -0.199777
   2 C :   -0.093846
   3 C :   -0.196562
   4 C :   -0.156718
   5 H :    0.084500
   6 H :    0.060988
   7 H :    0.083070
   8 H :    0.089123
   9 H :    0.077160
  10 H :    0.074732
  11 H :    0.074705
  12 H :    0.077093
  13 H :    0.091621
  14 H :    0.079555
  15 C :   -0.128833
  16 C :   -0.177715
  17 C :   -0.202344
  18 C :   -0.129300
  19 C :   -0.181450
  20 H :    0.074704
  21 H :    0.107215
  22 H :    0.071875
  23 H :    0.080130
  24 H :    0.076380
  25 H :    0.080696
  26 H :    0.099508
  27 H :    0.074030
  28 H :    0.071212
  29 H :    0.090009
  30 C :   -0.130958
  31 C :   -0.182018
  32 C :   -0.193530
  33 C :   -0.037609
  34 C :   -0.207819
  35 H :    0.082485
  36 H :    0.071137
  37 H :    0.070182
  38 H :    0.097102
  39 H :    0.082231
  40 H :    0.091538
  41 H :   -0.006853
  42 H :    0.091491
  43 H :    0.073562
  44 H :    0.086847
  45 C :   -0.189378
  46 C :   -0.126959
  47 C :   -0.174378
  48 C :   -0.161103
  49 C :   -0.121596
  50 H :    0.088656
  51 H :    0.074960
  52 H :    0.086486
  53 H :    0.077848
  54 H :    0.071574
  55 H :    0.094571
  56 H :    0.076426
  57 H :    0.080413
  58 H :    0.043119
  59 H :    0.078764
  60 C :   -0.107631
  61 C :   -0.190800
  62 C :   -0.120743
  63 C :   -0.142314
  64 C :   -0.202614
  65 H :    0.067659
  66 H :    0.082063
  67 H :    0.085766
  68 H :    0.071380
  69 H :    0.088990
  70 H :    0.070871
  71 H :    0.086420
  72 H :    0.062128
  73 H :    0.092270
  74 H :    0.061588
  75 C :   -0.076430
  76 C :   -0.252420
  77 C :   -0.075307
  78 C :   -0.181714
  79 C :   -0.182182
  80 H :    0.078399
  81 H :    0.038237
  82 H :    0.080973
  83 H :    0.091473
  84 H :    0.079789
  85 H :    0.078829
  86 H :    0.090981
  87 H :    0.071699
  88 H :    0.084185
  89 H :    0.081610
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.231909
   1 C :   -0.223102
   2 C :   -0.238948
   3 C :   -0.269095
   4 C :   -0.231396
   5 H :    0.124376
   6 H :    0.125328
   7 H :    0.123387
   8 H :    0.118135
   9 H :    0.115814
  10 H :    0.115453
  11 H :    0.123132
  12 H :    0.122514
  13 H :    0.110221
  14 H :    0.122974
  15 C :   -0.235491
  16 C :   -0.264690
  17 C :   -0.240795
  18 C :   -0.235519
  19 C :   -0.242073
  20 H :    0.127460
  21 H :    0.125385
  22 H :    0.124518
  23 H :    0.126373
  24 H :    0.111577
  25 H :    0.117565
  26 H :    0.114035
  27 H :    0.126752
  28 H :    0.126120
  29 H :    0.115003
  30 C :   -0.245183
  31 C :   -0.227385
  32 C :   -0.248372
  33 C :   -0.238592
  34 C :   -0.255765
  35 H :    0.116117
  36 H :    0.116655
  37 H :    0.117521
  38 H :    0.116457
  39 H :    0.126276
  40 H :    0.122186
  41 H :    0.138030
  42 H :    0.118182
  43 H :    0.127696
  44 H :    0.122151
  45 C :   -0.234633
  46 C :   -0.236009
  47 C :   -0.238733
  48 C :   -0.242876
  49 C :   -0.251210
  50 H :    0.112255
  51 H :    0.121240
  52 H :    0.115406
  53 H :    0.137686
  54 H :    0.117674
  55 H :    0.120434
  56 H :    0.120780
  57 H :    0.118228
  58 H :    0.119408
  59 H :    0.123163
  60 C :   -0.247237
  61 C :   -0.244023
  62 C :   -0.235098
  63 C :   -0.241047
  64 C :   -0.235892
  65 H :    0.118013
  66 H :    0.118801
  67 H :    0.116525
  68 H :    0.125100
  69 H :    0.119802
  70 H :    0.113803
  71 H :    0.111957
  72 H :    0.131635
  73 H :    0.120913
  74 H :    0.120926
  75 C :   -0.255743
  76 C :   -0.244267
  77 C :   -0.249173
  78 C :   -0.227036
  79 C :   -0.241847
  80 H :    0.127917
  81 H :    0.115132
  82 H :    0.116519
  83 H :    0.118580
  84 H :    0.126356
  85 H :    0.125165
  86 H :    0.113999
  87 H :    0.123722
  88 H :    0.122125
  89 H :    0.122484

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.790371  s :     2.790371
      pz      :     1.022372  p :     3.030285
      px      :     0.997179
      py      :     1.010734
      dz2     :     0.040608  d :     0.373892
      dxz     :     0.074498
      dyz     :     0.086129
      dx2y2   :     0.090328
      dxy     :     0.082328
      f0      :     0.002839  f :     0.037361
      f+1     :     0.004981
      f-1     :     0.004750
      f+2     :     0.004581
      f-2     :     0.004428
      f+3     :     0.007919
      f-3     :     0.007861
  1 C s       :     2.792240  s :     2.792240
      pz      :     1.014915  p :     3.021458
      px      :     1.001588
      py      :     1.004955
      dz2     :     0.060418  d :     0.372072
      dxz     :     0.071855
      dyz     :     0.058892
      dx2y2   :     0.090387
      dxy     :     0.090520
      f0      :     0.005320  f :     0.037332
      f+1     :     0.002514
      f-1     :     0.003166
      f+2     :     0.005602
      f-2     :     0.005076
      f+3     :     0.009047
      f-3     :     0.006606
  2 C s       :     2.751701  s :     2.751701
      pz      :     1.024644  p :     3.029256
      px      :     0.993128
      py      :     1.011484
      dz2     :     0.080367  d :     0.413909
      dxz     :     0.077619
      dyz     :     0.070564
      dx2y2   :     0.105797
      dxy     :     0.079563
      f0      :     0.004248  f :     0.044082
      f+1     :     0.007800
      f-1     :     0.004180
      f+2     :     0.006727
      f-2     :     0.004825
      f+3     :     0.007827
      f-3     :     0.008475
  3 C s       :     2.750358  s :     2.750358
      pz      :     1.014114  p :     3.023902
      px      :     0.996141
      py      :     1.013647
      dz2     :     0.107519  d :     0.447927
      dxz     :     0.037962
      dyz     :     0.088828
      dx2y2   :     0.127746
      dxy     :     0.085871
      f0      :     0.005084  f :     0.046909
      f+1     :     0.003121
      f-1     :     0.007055
      f+2     :     0.007960
      f-2     :     0.006417
      f+3     :     0.009286
      f-3     :     0.007985
  4 C s       :     2.769354  s :     2.769354
      pz      :     1.025436  p :     3.031515
      px      :     0.995885
      py      :     1.010194
      dz2     :     0.051028  d :     0.390568
      dxz     :     0.063898
      dyz     :     0.085827
      dx2y2   :     0.091824
      dxy     :     0.097991
      f0      :     0.004583  f :     0.039960
      f+1     :     0.003467
      f-1     :     0.005203
      f+2     :     0.004456
      f-2     :     0.004979
      f+3     :     0.006647
      f-3     :     0.010625
  5 H s       :     0.820029  s :     0.820029
      pz      :     0.025465  p :     0.055595
      px      :     0.016687
      py      :     0.013443
  6 H s       :     0.816413  s :     0.816413
      pz      :     0.026553  p :     0.058259
      px      :     0.012809
      py      :     0.018897
  7 H s       :     0.822942  s :     0.822942
      pz      :     0.030472  p :     0.053671
      px      :     0.012131
      py      :     0.011069
  8 H s       :     0.822316  s :     0.822316
      pz      :     0.021779  p :     0.059549
      px      :     0.022964
      py      :     0.014806
  9 H s       :     0.819470  s :     0.819470
      pz      :     0.031752  p :     0.064716
      px      :     0.017480
      py      :     0.015484
 10 H s       :     0.817893  s :     0.817893
      pz      :     0.021432  p :     0.066654
      px      :     0.016252
      py      :     0.028969
 11 H s       :     0.817846  s :     0.817846
      pz      :     0.015719  p :     0.059022
      px      :     0.030506
      py      :     0.012797
 12 H s       :     0.819075  s :     0.819075
      pz      :     0.030811  p :     0.058410
      px      :     0.014047
      py      :     0.013552
 13 H s       :     0.824371  s :     0.824371
      pz      :     0.021594  p :     0.065409
      px      :     0.023562
      py      :     0.020253
 14 H s       :     0.818162  s :     0.818162
      pz      :     0.030144  p :     0.058864
      px      :     0.012410
      py      :     0.016309
 15 C s       :     2.777854  s :     2.777854
      pz      :     1.013933  p :     3.037257
      px      :     1.016525
      py      :     1.006799
      dz2     :     0.073283  d :     0.381282
      dxz     :     0.046925
      dyz     :     0.090519
      dx2y2   :     0.077866
      dxy     :     0.092689
      f0      :     0.003725  f :     0.039098
      f+1     :     0.004069
      f-1     :     0.006226
      f+2     :     0.005647
      f-2     :     0.006838
      f+3     :     0.006151
      f-3     :     0.006442
 16 C s       :     2.761563  s :     2.761563
      pz      :     1.006683  p :     3.025393
      px      :     1.020217
      py      :     0.998493
      dz2     :     0.076323  d :     0.433044
      dxz     :     0.089824
      dyz     :     0.074421
      dx2y2   :     0.108623
      dxy     :     0.083853
      f0      :     0.004422  f :     0.044691
      f+1     :     0.008320
      f-1     :     0.003677
      f+2     :     0.005881
      f-2     :     0.007096
      f+3     :     0.008210
      f-3     :     0.007084
 17 C s       :     2.754262  s :     2.754262
      pz      :     1.018419  p :     3.034916
      px      :     1.006705
      py      :     1.009793
      dz2     :     0.058367  d :     0.409071
      dxz     :     0.090830
      dyz     :     0.090241
      dx2y2   :     0.085551
      dxy     :     0.084083
      f0      :     0.004236  f :     0.042545
      f+1     :     0.004758
      f-1     :     0.008783
      f+2     :     0.005561
      f-2     :     0.005046
      f+3     :     0.006422
      f-3     :     0.007740
 18 C s       :     2.769911  s :     2.769911
      pz      :     1.011884  p :     3.026011
      px      :     1.016145
      py      :     0.997981
      dz2     :     0.092579  d :     0.397235
      dxz     :     0.070941
      dyz     :     0.051239
      dx2y2   :     0.083966
      dxy     :     0.098511
      f0      :     0.005125  f :     0.042363
      f+1     :     0.004171
      f-1     :     0.002165
      f+2     :     0.008390
      f-2     :     0.008545
      f+3     :     0.006630
      f-3     :     0.007337
 19 C s       :     2.779551  s :     2.779551
      pz      :     1.004080  p :     3.022560
      px      :     1.021683
      py      :     0.996797
      dz2     :     0.063757  d :     0.400654
      dxz     :     0.103740
      dyz     :     0.065500
      dx2y2   :     0.091575
      dxy     :     0.076082
      f0      :     0.004676  f :     0.039308
      f+1     :     0.008314
      f-1     :     0.003554
      f+2     :     0.005436
      f-2     :     0.003864
      f+3     :     0.005201
      f-3     :     0.008263
 20 H s       :     0.807390  s :     0.807390
      pz      :     0.029005  p :     0.065150
      px      :     0.016203
      py      :     0.019942
 21 H s       :     0.818467  s :     0.818467
      pz      :     0.011965  p :     0.056148
      px      :     0.027293
      py      :     0.016890
 22 H s       :     0.820565  s :     0.820565
      pz      :     0.015442  p :     0.054916
      px      :     0.010787
      py      :     0.028687
 23 H s       :     0.817628  s :     0.817628
      pz      :     0.028015  p :     0.055999
      px      :     0.015355
      py      :     0.012629
 24 H s       :     0.819672  s :     0.819672
      pz      :     0.029586  p :     0.068751
      px      :     0.018418
      py      :     0.020746
 25 H s       :     0.819924  s :     0.819924
      pz      :     0.019709  p :     0.062510
      px      :     0.026853
      py      :     0.015948
 26 H s       :     0.823688  s :     0.823688
      pz      :     0.035539  p :     0.062277
      px      :     0.013086
      py      :     0.013652
 27 H s       :     0.817773  s :     0.817773
      pz      :     0.016064  p :     0.055475
      px      :     0.015876
      py      :     0.023536
 28 H s       :     0.820024  s :     0.820024
      pz      :     0.024601  p :     0.053856
      px      :     0.018439
      py      :     0.010816
 29 H s       :     0.823307  s :     0.823307
      pz      :     0.016160  p :     0.061690
      px      :     0.014859
      py      :     0.030672
 30 C s       :     2.768887  s :     2.768887
      pz      :     0.989174  p :     3.026652
      px      :     1.011343
      py      :     1.026135
      dz2     :     0.076004  d :     0.407832
      dxz     :     0.109176
      dyz     :     0.067245
      dx2y2   :     0.091163
      dxy     :     0.064244
      f0      :     0.008415  f :     0.041812
      f+1     :     0.005407
      f-1     :     0.004775
      f+2     :     0.004312
      f-2     :     0.007217
      f+3     :     0.006950
      f-3     :     0.004736
 31 C s       :     2.778315  s :     2.778315
      pz      :     0.997752  p :     3.029295
      px      :     1.004531
      py      :     1.027011
      dz2     :     0.096638  d :     0.380791
      dxz     :     0.082449
      dyz     :     0.059265
      dx2y2   :     0.044436
      dxy     :     0.098003
      f0      :     0.006044  f :     0.038984
      f+1     :     0.009587
      f-1     :     0.005393
      f+2     :     0.005876
      f-2     :     0.004101
      f+3     :     0.004496
      f-3     :     0.003486
 32 C s       :     2.773645  s :     2.773645
      pz      :     0.995190  p :     3.022372
      px      :     1.014096
      py      :     1.013086
      dz2     :     0.069000  d :     0.411114
      dxz     :     0.093268
      dyz     :     0.098295
      dx2y2   :     0.078564
      dxy     :     0.071986
      f0      :     0.005692  f :     0.041240
      f+1     :     0.009729
      f-1     :     0.003629
      f+2     :     0.005319
      f-2     :     0.005254
      f+3     :     0.006562
      f-3     :     0.005056
 33 C s       :     2.775916  s :     2.775916
      pz      :     1.008373  p :     3.028758
      px      :     1.007198
      py      :     1.013186
      dz2     :     0.105473  d :     0.393331
      dxz     :     0.090643
      dyz     :     0.056299
      dx2y2   :     0.057514
      dxy     :     0.083402
      f0      :     0.005641  f :     0.040587
      f+1     :     0.009014
      f-1     :     0.007213
      f+2     :     0.006059
      f-2     :     0.005810
      f+3     :     0.002404
      f-3     :     0.004446
 34 C s       :     2.771313  s :     2.771313
      pz      :     0.988999  p :     3.019721
      px      :     1.012289
      py      :     1.018434
      dz2     :     0.080626  d :     0.421643
      dxz     :     0.118625
      dyz     :     0.070405
      dx2y2   :     0.083800
      dxy     :     0.068187
      f0      :     0.009387  f :     0.043089
      f+1     :     0.005717
      f-1     :     0.005091
      f+2     :     0.004452
      f-2     :     0.006242
      f+3     :     0.008339
      f-3     :     0.003861
 35 H s       :     0.822424  s :     0.822424
      pz      :     0.015731  p :     0.061459
      px      :     0.014769
      py      :     0.030959
 36 H s       :     0.823687  s :     0.823687
      pz      :     0.019341  p :     0.059658
      px      :     0.023201
      py      :     0.017116
 37 H s       :     0.822201  s :     0.822201
      pz      :     0.013357  p :     0.060278
      px      :     0.024047
      py      :     0.022874
 38 H s       :     0.823459  s :     0.823459
      pz      :     0.014664  p :     0.060084
      px      :     0.015718
      py      :     0.029702
 39 H s       :     0.820398  s :     0.820398
      pz      :     0.015481  p :     0.053326
      px      :     0.012325
      py      :     0.025520
 40 H s       :     0.819349  s :     0.819349
      pz      :     0.024258  p :     0.058466
      px      :     0.012355
      py      :     0.021852
 41 H s       :     0.807436  s :     0.807436
      pz      :     0.010892  p :     0.054534
      px      :     0.011317
      py      :     0.032325
 42 H s       :     0.821655  s :     0.821655
      pz      :     0.012494  p :     0.060163
      px      :     0.027428
      py      :     0.020241
 43 H s       :     0.815606  s :     0.815606
      pz      :     0.013529  p :     0.056698
      px      :     0.014598
      py      :     0.028571
 44 H s       :     0.823798  s :     0.823798
      pz      :     0.021699  p :     0.054051
      px      :     0.018492
      py      :     0.013861
 45 C s       :     2.779048  s :     2.779048
      pz      :     1.006116  p :     3.025559
      px      :     1.020872
      py      :     0.998571
      dz2     :     0.100679  d :     0.390241
      dxz     :     0.080610
      dyz     :     0.071458
      dx2y2   :     0.092417
      dxy     :     0.045077
      f0      :     0.005621  f :     0.039785
      f+1     :     0.007075
      f-1     :     0.008985
      f+2     :     0.005532
      f-2     :     0.004669
      f+3     :     0.005728
      f-3     :     0.002176
 46 C s       :     2.783630  s :     2.783630
      pz      :     1.005642  p :     3.021504
      px      :     1.001212
      py      :     1.014649
      dz2     :     0.078979  d :     0.390015
      dxz     :     0.072738
      dyz     :     0.096218
      dx2y2   :     0.076657
      dxy     :     0.065423
      f0      :     0.008802  f :     0.040860
      f+1     :     0.005526
      f-1     :     0.006237
      f+2     :     0.003662
      f-2     :     0.005881
      f+3     :     0.004844
      f-3     :     0.005908
 47 C s       :     2.781381  s :     2.781381
      pz      :     0.995694  p :     3.025747
      px      :     1.022574
      py      :     1.007479
      dz2     :     0.070128  d :     0.391658
      dxz     :     0.096321
      dyz     :     0.082532
      dx2y2   :     0.066624
      dxy     :     0.076053
      f0      :     0.008126  f :     0.039947
      f+1     :     0.004227
      f-1     :     0.005912
      f+2     :     0.007820
      f-2     :     0.004093
      f+3     :     0.004163
      f-3     :     0.005607
 48 C s       :     2.761870  s :     2.761870
      pz      :     1.003583  p :     3.029802
      px      :     1.012219
      py      :     1.014001
      dz2     :     0.107530  d :     0.408123
      dxz     :     0.066769
      dyz     :     0.093158
      dx2y2   :     0.096447
      dxy     :     0.044220
      f0      :     0.007376  f :     0.043081
      f+1     :     0.007384
      f-1     :     0.007386
      f+2     :     0.004851
      f-2     :     0.008077
      f+3     :     0.005912
      f-3     :     0.002095
 49 C s       :     2.756555  s :     2.756555
      pz      :     1.001930  p :     3.035788
      px      :     1.015438
      py      :     1.018420
      dz2     :     0.083919  d :     0.414957
      dxz     :     0.076875
      dyz     :     0.092271
      dx2y2   :     0.069095
      dxy     :     0.092797
      f0      :     0.004865  f :     0.043910
      f+1     :     0.005608
      f-1     :     0.009417
      f+2     :     0.005351
      f-2     :     0.006328
      f+3     :     0.003398
      f-3     :     0.008945
 50 H s       :     0.824714  s :     0.824714
      pz      :     0.015470  p :     0.063030
      px      :     0.033657
      py      :     0.013903
 51 H s       :     0.824402  s :     0.824402
      pz      :     0.011559  p :     0.054359
      px      :     0.014329
      py      :     0.028471
 52 H s       :     0.819193  s :     0.819193
      pz      :     0.019651  p :     0.065401
      px      :     0.021809
      py      :     0.023941
 53 H s       :     0.814138  s :     0.814138
      pz      :     0.010824  p :     0.048176
      px      :     0.027578
      py      :     0.009774
 54 H s       :     0.820720  s :     0.820720
      pz      :     0.021427  p :     0.061606
      px      :     0.026253
      py      :     0.013926
 55 H s       :     0.825295  s :     0.825295
      pz      :     0.014032  p :     0.054271
      px      :     0.017548
      py      :     0.022691
 56 H s       :     0.818553  s :     0.818553
      pz      :     0.013551  p :     0.060667
      px      :     0.033868
      py      :     0.013249
 57 H s       :     0.819898  s :     0.819898
      pz      :     0.015803  p :     0.061875
      px      :     0.016208
      py      :     0.029864
 58 H s       :     0.814941  s :     0.814941
      pz      :     0.016621  p :     0.065651
      px      :     0.028746
      py      :     0.020285
 59 H s       :     0.817949  s :     0.817949
      pz      :     0.027053  p :     0.058888
      px      :     0.017052
      py      :     0.014782
 60 C s       :     2.762939  s :     2.762939
      pz      :     1.011634  p :     3.024551
      px      :     0.999749
      py      :     1.013168
      dz2     :     0.068312  d :     0.416368
      dxz     :     0.065512
      dyz     :     0.106106
      dx2y2   :     0.104326
      dxy     :     0.072112
      f0      :     0.004209  f :     0.043379
      f+1     :     0.003825
      f-1     :     0.009728
      f+2     :     0.006601
      f-2     :     0.004753
      f+3     :     0.009001
      f-3     :     0.005262
 61 C s       :     2.761896  s :     2.761896
      pz      :     1.004991  p :     3.022736
      px      :     1.008670
      py      :     1.009075
      dz2     :     0.106941  d :     0.415330
      dxz     :     0.056457
      dyz     :     0.071109
      dx2y2   :     0.075362
      dxy     :     0.105460
      f0      :     0.004447  f :     0.044061
      f+1     :     0.006343
      f-1     :     0.006060
      f+2     :     0.009037
      f-2     :     0.004481
      f+3     :     0.005378
      f-3     :     0.008315
 62 C s       :     2.757572  s :     2.757572
      pz      :     1.018942  p :     3.031641
      px      :     1.014307
      py      :     0.998391
      dz2     :     0.054352  d :     0.403933
      dxz     :     0.084826
      dyz     :     0.096341
      dx2y2   :     0.066338
      dxy     :     0.102075
      f0      :     0.006479  f :     0.041952
      f+1     :     0.005158
      f-1     :     0.005100
      f+2     :     0.005183
      f-2     :     0.006335
      f+3     :     0.006604
      f-3     :     0.007093
 63 C s       :     2.768241  s :     2.768241
      pz      :     1.026348  p :     3.034970
      px      :     0.997569
      py      :     1.011053
      dz2     :     0.098348  d :     0.396408
      dxz     :     0.038237
      dyz     :     0.068683
      dx2y2   :     0.109070
      dxy     :     0.082070
      f0      :     0.006304  f :     0.041428
      f+1     :     0.002249
      f-1     :     0.004534
      f+2     :     0.006805
      f-2     :     0.007643
      f+3     :     0.006561
      f-3     :     0.007332
 64 C s       :     2.782777  s :     2.782777
      pz      :     1.011640  p :     3.024139
      px      :     1.013615
      py      :     0.998885
      dz2     :     0.062257  d :     0.388924
      dxz     :     0.075465
      dyz     :     0.086028
      dx2y2   :     0.067202
      dxy     :     0.097973
      f0      :     0.003874  f :     0.040051
      f+1     :     0.006598
      f-1     :     0.004945
      f+2     :     0.003843
      f-2     :     0.007262
      f+3     :     0.006532
      f-3     :     0.006995
 65 H s       :     0.817817  s :     0.817817
      pz      :     0.029685  p :     0.064170
      px      :     0.014408
      py      :     0.020077
 66 H s       :     0.823415  s :     0.823415
      pz      :     0.015040  p :     0.057784
      px      :     0.029995
      py      :     0.012750
 67 H s       :     0.823087  s :     0.823087
      pz      :     0.013403  p :     0.060387
      px      :     0.027120
      py      :     0.019864
 68 H s       :     0.815718  s :     0.815718
      pz      :     0.029979  p :     0.059183
      px      :     0.014901
      py      :     0.014303
 69 H s       :     0.820003  s :     0.820003
      pz      :     0.019020  p :     0.060195
      px      :     0.017143
      py      :     0.024033
 70 H s       :     0.819306  s :     0.819306
      pz      :     0.022016  p :     0.066892
      px      :     0.025806
      py      :     0.019070
 71 H s       :     0.818440  s :     0.818440
      pz      :     0.037247  p :     0.069603
      px      :     0.015971
      py      :     0.016385
 72 H s       :     0.816045  s :     0.816045
      pz      :     0.012834  p :     0.052320
      px      :     0.029284
      py      :     0.010203
 73 H s       :     0.821042  s :     0.821042
      pz      :     0.028054  p :     0.058045
      px      :     0.014795
      py      :     0.015196
 74 H s       :     0.825483  s :     0.825483
      pz      :     0.015880  p :     0.053592
      px      :     0.017473
      py      :     0.020239
 75 C s       :     2.761604  s :     2.761604
      pz      :     0.986177  p :     3.038200
      px      :     1.026070
      py      :     1.025953
      dz2     :     0.095862  d :     0.411695
      dxz     :     0.084749
      dyz     :     0.081338
      dx2y2   :     0.089911
      dxy     :     0.059834
      f0      :     0.007252  f :     0.044244
      f+1     :     0.006199
      f-1     :     0.007808
      f+2     :     0.006048
      f-2     :     0.005764
      f+3     :     0.006638
      f-3     :     0.004534
 76 C s       :     2.779973  s :     2.779973
      pz      :     0.990114  p :     3.027708
      px      :     1.018603
      py      :     1.018991
      dz2     :     0.093157  d :     0.396890
      dxz     :     0.076011
      dyz     :     0.086404
      dx2y2   :     0.097385
      dxy     :     0.043933
      f0      :     0.005976  f :     0.039696
      f+1     :     0.006992
      f-1     :     0.007237
      f+2     :     0.005934
      f-2     :     0.004754
      f+3     :     0.005180
      f-3     :     0.003622
 77 C s       :     2.763740  s :     2.763740
      pz      :     1.008296  p :     3.031023
      px      :     1.012351
      py      :     1.010376
      dz2     :     0.061335  d :     0.409552
      dxz     :     0.086006
      dyz     :     0.103931
      dx2y2   :     0.065635
      dxy     :     0.092644
      f0      :     0.008323  f :     0.044859
      f+1     :     0.005302
      f-1     :     0.006887
      f+2     :     0.004958
      f-2     :     0.007270
      f+3     :     0.004437
      f-3     :     0.007682
 78 C s       :     2.781626  s :     2.781626
      pz      :     0.993192  p :     3.021542
      px      :     1.015171
      py      :     1.013179
      dz2     :     0.117705  d :     0.384844
      dxz     :     0.060393
      dyz     :     0.081987
      dx2y2   :     0.088790
      dxy     :     0.035969
      f0      :     0.005988  f :     0.039024
      f+1     :     0.007244
      f-1     :     0.007595
      f+2     :     0.004885
      f-2     :     0.006974
      f+3     :     0.004923
      f-3     :     0.001415
 79 C s       :     2.777743  s :     2.777743
      pz      :     0.983833  p :     3.020084
      px      :     1.016400
      py      :     1.019851
      dz2     :     0.056665  d :     0.401439
      dxz     :     0.092894
      dyz     :     0.101031
      dx2y2   :     0.073198
      dxy     :     0.077650
      f0      :     0.007290  f :     0.042581
      f+1     :     0.005302
      f-1     :     0.006749
      f+2     :     0.003681
      f-2     :     0.006734
      f+3     :     0.004097
      f-3     :     0.008728
 80 H s       :     0.812658  s :     0.812658
      pz      :     0.014736  p :     0.059425
      px      :     0.017187
      py      :     0.027503
 81 H s       :     0.820024  s :     0.820024
      pz      :     0.017516  p :     0.064844
      px      :     0.032734
      py      :     0.014594
 82 H s       :     0.825627  s :     0.825627
      pz      :     0.013885  p :     0.057855
      px      :     0.031045
      py      :     0.012924
 83 H s       :     0.822652  s :     0.822652
      pz      :     0.014989  p :     0.058768
      px      :     0.014185
      py      :     0.029594
 84 H s       :     0.813977  s :     0.813977
      pz      :     0.020491  p :     0.059667
      px      :     0.017809
      py      :     0.021367
 85 H s       :     0.814626  s :     0.814626
      pz      :     0.015245  p :     0.060209
      px      :     0.026436
      py      :     0.018529
 86 H s       :     0.823805  s :     0.823805
      pz      :     0.012933  p :     0.062197
      px      :     0.015766
      py      :     0.033498
 87 H s       :     0.817846  s :     0.817846
      pz      :     0.012866  p :     0.058432
      px      :     0.033146
      py      :     0.012419
 88 H s       :     0.821638  s :     0.821638
      pz      :     0.020433  p :     0.056237
      px      :     0.017300
      py      :     0.018504
 89 H s       :     0.821293  s :     0.821293
      pz      :     0.015572  p :     0.056223
      px      :     0.025116
      py      :     0.015535


                      *****************************
                      * 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      6.1521     6.0000    -0.1521     3.8450     3.8450    -0.0000
  1 C      6.1998     6.0000    -0.1998     3.9126     3.9126    -0.0000
  2 C      6.0938     6.0000    -0.0938     3.8837     3.8837    -0.0000
  3 C      6.1966     6.0000    -0.1966     3.9031     3.9031    -0.0000
  4 C      6.1567     6.0000    -0.1567     3.8998     3.8998    -0.0000
  5 H      0.9155     1.0000     0.0845     0.9734     0.9734    -0.0000
  6 H      0.9390     1.0000     0.0610     0.9899     0.9899    -0.0000
  7 H      0.9169     1.0000     0.0831     0.9740     0.9740    -0.0000
  8 H      0.9109     1.0000     0.0891     0.9755     0.9755    -0.0000
  9 H      0.9228     1.0000     0.0772     0.9779     0.9779     0.0000
 10 H      0.9253     1.0000     0.0747     0.9832     0.9832     0.0000
 11 H      0.9253     1.0000     0.0747     0.9767     0.9767    -0.0000
 12 H      0.9229     1.0000     0.0771     0.9704     0.9704    -0.0000
 13 H      0.9084     1.0000     0.0916     0.9724     0.9724     0.0000
 14 H      0.9204     1.0000     0.0796     0.9774     0.9774    -0.0000
 15 C      6.1288     6.0000    -0.1288     3.8858     3.8858    -0.0000
 16 C      6.1777     6.0000    -0.1777     3.9068     3.9068    -0.0000
 17 C      6.2023     6.0000    -0.2023     3.9070     3.9070    -0.0000
 18 C      6.1293     6.0000    -0.1293     3.8939     3.8939     0.0000
 19 C      6.1815     6.0000    -0.1815     3.9270     3.9270     0.0000
 20 H      0.9253     1.0000     0.0747     0.9829     0.9829    -0.0000
 21 H      0.8928     1.0000     0.1072     0.9675     0.9675    -0.0000
 22 H      0.9281     1.0000     0.0719     0.9741     0.9741    -0.0000
 23 H      0.9199     1.0000     0.0801     0.9752     0.9752    -0.0000
 24 H      0.9236     1.0000     0.0764     0.9816     0.9816    -0.0000
 25 H      0.9193     1.0000     0.0807     0.9671     0.9671    -0.0000
 26 H      0.9005     1.0000     0.0995     0.9711     0.9711    -0.0000
 27 H      0.9260     1.0000     0.0740     0.9748     0.9748     0.0000
 28 H      0.9288     1.0000     0.0712     0.9818     0.9818     0.0000
 29 H      0.9100     1.0000     0.0900     0.9734     0.9734    -0.0000
 30 C      6.1310     6.0000    -0.1310     3.8772     3.8772    -0.0000
 31 C      6.1820     6.0000    -0.1820     3.9111     3.9111    -0.0000
 32 C      6.1935     6.0000    -0.1935     3.9129     3.9129     0.0000
 33 C      6.0376     6.0000    -0.0376     3.8593     3.8593     0.0000
 34 C      6.2078     6.0000    -0.2078     3.9290     3.9290     0.0000
 35 H      0.9175     1.0000     0.0825     0.9751     0.9751    -0.0000
 36 H      0.9289     1.0000     0.0711     0.9727     0.9727    -0.0000
 37 H      0.9298     1.0000     0.0702     0.9813     0.9813    -0.0000
 38 H      0.9029     1.0000     0.0971     0.9762     0.9762    -0.0000
 39 H      0.9178     1.0000     0.0822     0.9643     0.9643     0.0000
 40 H      0.9085     1.0000     0.0915     0.9758     0.9758     0.0000
 41 H      1.0069     1.0000    -0.0069     1.0247     1.0247     0.0000
 42 H      0.9085     1.0000     0.0915     0.9766     0.9766     0.0000
 43 H      0.9264     1.0000     0.0736     0.9702     0.9702     0.0000
 44 H      0.9132     1.0000     0.0868     0.9782     0.9782    -0.0000
 45 C      6.1894     6.0000    -0.1894     3.9074     3.9074     0.0000
 46 C      6.1270     6.0000    -0.1270     3.8922     3.8922     0.0000
 47 C      6.1744     6.0000    -0.1744     3.9048     3.9048     0.0000
 48 C      6.1611     6.0000    -0.1611     3.8886     3.8886    -0.0000
 49 C      6.1216     6.0000    -0.1216     3.8560     3.8560    -0.0000
 50 H      0.9113     1.0000     0.0887     0.9760     0.9760    -0.0000
 51 H      0.9250     1.0000     0.0750     0.9759     0.9759    -0.0000
 52 H      0.9135     1.0000     0.0865     0.9782     0.9782    -0.0000
 53 H      0.9222     1.0000     0.0778     0.9788     0.9788     0.0000
 54 H      0.9284     1.0000     0.0716     0.9777     0.9777     0.0000
 55 H      0.9054     1.0000     0.0946     0.9730     0.9730     0.0000
 56 H      0.9236     1.0000     0.0764     0.9755     0.9755    -0.0000
 57 H      0.9196     1.0000     0.0804     0.9817     0.9817    -0.0000
 58 H      0.9569     1.0000     0.0431     1.0026     1.0026     0.0000
 59 H      0.9212     1.0000     0.0788     0.9785     0.9785    -0.0000
 60 C      6.1076     6.0000    -0.1076     3.8545     3.8545     0.0000
 61 C      6.1908     6.0000    -0.1908     3.9214     3.9214     0.0000
 62 C      6.1207     6.0000    -0.1207     3.9056     3.9056    -0.0000
 63 C      6.1423     6.0000    -0.1423     3.8577     3.8577    -0.0000
 64 C      6.2026     6.0000    -0.2026     3.9071     3.9071     0.0000
 65 H      0.9323     1.0000     0.0677     0.9795     0.9795     0.0000
 66 H      0.9179     1.0000     0.0821     0.9743     0.9743     0.0000
 67 H      0.9142     1.0000     0.0858     0.9789     0.9789    -0.0000
 68 H      0.9286     1.0000     0.0714     0.9736     0.9736     0.0000
 69 H      0.9110     1.0000     0.0890     0.9742     0.9742    -0.0000
 70 H      0.9291     1.0000     0.0709     0.9811     0.9811    -0.0000
 71 H      0.9136     1.0000     0.0864     0.9801     0.9801    -0.0000
 72 H      0.9379     1.0000     0.0621     0.9805     0.9805    -0.0000
 73 H      0.9077     1.0000     0.0923     0.9757     0.9757     0.0000
 74 H      0.9384     1.0000     0.0616     0.9801     0.9801    -0.0000
 75 C      6.0764     6.0000    -0.0764     3.7927     3.7927     0.0000
 76 C      6.2524     6.0000    -0.2524     3.8936     3.8936     0.0000
 77 C      6.0753     6.0000    -0.0753     3.8658     3.8658    -0.0000
 78 C      6.1817     6.0000    -0.1817     3.9224     3.9224    -0.0000
 79 C      6.1822     6.0000    -0.1822     3.8991     3.8991     0.0000
 80 H      0.9216     1.0000     0.0784     0.9770     0.9770     0.0000
 81 H      0.9618     1.0000     0.0382     1.0129     1.0129    -0.0000
 82 H      0.9190     1.0000     0.0810     0.9730     0.9730    -0.0000
 83 H      0.9085     1.0000     0.0915     0.9662     0.9662     0.0000
 84 H      0.9202     1.0000     0.0798     0.9826     0.9826    -0.0000
 85 H      0.9212     1.0000     0.0788     0.9788     0.9788    -0.0000
 86 H      0.9090     1.0000     0.0910     0.9757     0.9757     0.0000
 87 H      0.9283     1.0000     0.0717     0.9787     0.9787     0.0000
 88 H      0.9158     1.0000     0.0842     0.9758     0.9758     0.0000
 89 H      0.9184     1.0000     0.0816     0.9733     0.9733     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9630 B(  0-C ,  4-C ) :   0.9643 B(  0-C ,  5-H ) :   0.9967 
B(  0-C ,  6-H ) :   0.9812 B(  1-C ,  2-C ) :   0.9776 B(  1-C ,  7-H ) :   0.9923 
B(  1-C ,  8-H ) :   0.9889 B(  2-C ,  3-C ) :   0.9727 B(  2-C ,  9-H ) :   0.9912 
B(  2-C , 10-H ) :   0.9935 B(  3-C ,  4-C ) :   0.9724 B(  3-C , 11-H ) :   0.9950 
B(  3-C , 12-H ) :   0.9976 B(  4-C , 13-H ) :   0.9889 B(  4-C , 14-H ) :   0.9979 
B( 15-C , 16-C ) :   0.9654 B( 15-C , 19-C ) :   0.9631 B( 15-C , 20-H ) :   1.0088 
B( 15-C , 21-H ) :   0.9722 B( 16-C , 17-C ) :   0.9766 B( 16-C , 22-H ) :   0.9920 
B( 16-C , 23-H ) :   1.0010 B( 17-C , 18-C ) :   0.9714 B( 17-C , 24-H ) :   1.0006 
B( 17-C , 25-H ) :   0.9951 B( 18-C , 19-C ) :   0.9819 B( 18-C , 26-H ) :   0.9902 
B( 18-C , 27-H ) :   0.9977 B( 19-C , 28-H ) :   0.9964 B( 19-C , 29-H ) :   0.9974 
B( 30-C , 31-C ) :   0.9749 B( 30-C , 34-C ) :   0.9599 B( 30-C , 35-H ) :   0.9869 
B( 30-C , 36-H ) :   1.0008 B( 31-C , 32-C ) :   0.9686 B( 31-C , 37-H ) :   0.9991 
B( 31-C , 38-H ) :   0.9855 B( 32-C , 33-C ) :   0.9630 B( 32-C , 39-H ) :   0.9993 
B( 32-C , 40-H ) :   0.9894 B( 33-C , 34-C ) :   0.9788 B( 33-C , 41-H ) :   0.9971 
B( 33-C , 42-H ) :   0.9760 B( 34-C , 43-H ) :   1.0066 B( 34-C , 44-H ) :   0.9845 
B( 45-C , 46-C ) :   0.9823 B( 45-C , 49-C ) :   0.9567 B( 45-C , 50-H ) :   0.9885 
B( 45-C , 51-H ) :   0.9976 B( 46-C , 47-C ) :   0.9787 B( 46-C , 52-H ) :   0.9897 
B( 46-C , 53-H ) :   0.9860 B( 47-C , 48-C ) :   0.9637 B( 47-C , 54-H ) :   1.0020 
B( 47-C , 55-H ) :   0.9861 B( 48-C , 49-C ) :   0.9590 B( 48-C , 56-H ) :   0.9988 
B( 48-C , 57-H ) :   0.9934 B( 49-C , 58-H ) :   1.0050 B( 49-C , 59-H ) :   0.9852 
B( 60-C , 61-C ) :   0.9586 B( 60-C , 64-C ) :   0.9647 B( 60-C , 65-H ) :   1.0040 
B( 60-C , 66-H ) :   0.9900 B( 61-C , 62-C ) :   0.9871 B( 61-C , 67-H ) :   0.9915 
B( 61-C , 68-H ) :   1.0033 B( 62-C , 63-C ) :   0.9546 B( 62-C , 69-H ) :   0.9905 
B( 62-C , 70-H ) :   0.9999 B( 63-C , 64-C ) :   0.9633 B( 63-C , 71-H ) :   0.9982 
B( 63-C , 72-H ) :   0.9940 B( 64-C , 73-H ) :   0.9878 B( 64-C , 74-H ) :   1.0007 
B( 75-C , 76-C ) :   0.9457 B( 75-C , 79-C ) :   0.9420 B( 75-C , 80-H ) :   1.0005 
B( 75-C , 81-H ) :   0.9950 B( 76-C , 77-C ) :   0.9600 B( 76-C , 82-H ) :   0.9922 
B( 76-C , 83-H ) :   0.9965 B( 77-C , 78-C ) :   0.9790 B( 77-C , 84-H ) :   0.9854 
B( 77-C , 85-H ) :   0.9937 B( 78-C , 79-C ) :   0.9805 B( 78-C , 86-H ) :   0.9874 
B( 78-C , 87-H ) :   0.9990 B( 79-C , 88-H ) :   0.9953 B( 79-C , 89-H ) :   0.9971 


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

Total SCF time: 0 days 0 hours 4 min 5 sec 

Total time                  ....     245.567 sec
Sum of individual times     ....     241.729 sec  ( 98.4%)

Fock matrix formation       ....     227.910 sec  ( 92.8%)
  Split-RI-J                ....      21.177 sec  (  9.3% of F)
  Chain of spheres X        ....     205.888 sec  ( 90.3% of F)
Diagonalization             ....       2.108 sec  (  0.9%)
Density matrix formation    ....       0.279 sec  (  0.1%)
Population analysis         ....       0.590 sec  (  0.2%)
Initial guess               ....       2.108 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.530 sec  (  0.6%)
SOSCF solution              ....       1.825 sec  (  0.7%)

Maximum memory used throughout the entire SCF-calculation: 298.7 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.142 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    1.224 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 (    1.799 sec)
  Aux angular momentum 1               ... done (    2.830 sec)
  Aux angular momentum 2               ... done (    3.301 sec)
  Aux angular momentum 3               ... done (    1.938 sec)
  Aux angular momentum 4               ... done (    0.803 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.907 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.774 sec

IA-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.442 sec

  Phase 2 completed in     7.750 sec
RI-Integral transformation completed in    18.665 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 =  1243.402 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.069559904 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                  ...    24073
Total number of batches                      ...      413
Average number of points per batch           ...       58
Average number of grid points per atom       ...      267

Memory available               ... 4102.0 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6276e-01 (  10.5 sec)
     CP-SCF ITERATION   1:   3.4588e-02 (  10.6 sec)
     CP-SCF ITERATION   2:   7.5994e-03 (  10.7 sec)
     CP-SCF ITERATION   3:   1.4613e-03 (  10.8 sec)
     CP-SCF ITERATION   4:   4.1450e-04 (  10.9 sec)
     CP-SCF ITERATION   5:   9.2159e-05 (  10.8 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                  ...   401951
Total number of batches                      ...     6324
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4466
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 :   -0.158006
   1 C :   -0.207486
   2 C :   -0.101697
   3 C :   -0.204307
   4 C :   -0.165079
   5 H :    0.088678
   6 H :    0.063153
   7 H :    0.086940
   8 H :    0.092968
   9 H :    0.080961
  10 H :    0.078784
  11 H :    0.078612
  12 H :    0.080931
  13 H :    0.095411
  14 H :    0.083614
  15 C :   -0.136701
  16 C :   -0.186360
  17 C :   -0.209456
  18 C :   -0.137507
  19 C :   -0.190485
  20 H :    0.078951
  21 H :    0.111308
  22 H :    0.075905
  23 H :    0.084426
  24 H :    0.080212
  25 H :    0.085103
  26 H :    0.103439
  27 H :    0.078176
  28 H :    0.074927
  29 H :    0.094428
  30 C :   -0.139755
  31 C :   -0.189437
  32 C :   -0.200811
  33 C :   -0.045649
  34 C :   -0.215224
  35 H :    0.086492
  36 H :    0.075133
  37 H :    0.074053
  38 H :    0.100930
  39 H :    0.086043
  40 H :    0.095351
  41 H :   -0.003333
  42 H :    0.095362
  43 H :    0.077584
  44 H :    0.090927
  45 C :   -0.197391
  46 C :   -0.134284
  47 C :   -0.182716
  48 C :   -0.169289
  49 C :   -0.128324
  50 H :    0.092393
  51 H :    0.078859
  52 H :    0.090549
  53 H :    0.081609
  54 H :    0.075474
  55 H :    0.098207
  56 H :    0.080403
  57 H :    0.084319
  58 H :    0.047130
  59 H :    0.082855
  60 C :   -0.115804
  61 C :   -0.197622
  62 C :   -0.129368
  63 C :   -0.149663
  64 C :   -0.210724
  65 H :    0.071682
  66 H :    0.085780
  67 H :    0.089539
  68 H :    0.075127
  69 H :    0.092825
  70 H :    0.074826
  71 H :    0.090690
  72 H :    0.065771
  73 H :    0.096388
  74 H :    0.065262
  75 C :   -0.083216
  76 C :   -0.260570
  77 C :   -0.083011
  78 C :   -0.189129
  79 C :   -0.190494
  80 H :    0.082503
  81 H :    0.041260
  82 H :    0.084801
  83 H :    0.095461
  84 H :    0.083786
  85 H :    0.082785
  86 H :    0.094679
  87 H :    0.075538
  88 H :    0.088059
  89 H :    0.085540
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.235639
   1 C :   -0.227219
   2 C :   -0.241667
   3 C :   -0.271981
   4 C :   -0.234876
   5 H :    0.126181
   6 H :    0.127091
   7 H :    0.125169
   8 H :    0.119976
   9 H :    0.117385
  10 H :    0.117100
  11 H :    0.124717
  12 H :    0.124037
  13 H :    0.111959
  14 H :    0.124614
  15 C :   -0.239162
  16 C :   -0.267683
  17 C :   -0.243927
  18 C :   -0.239047
  19 C :   -0.245698
  20 H :    0.128993
  21 H :    0.127267
  22 H :    0.126153
  23 H :    0.128029
  24 H :    0.113173
  25 H :    0.119199
  26 H :    0.115873
  27 H :    0.128368
  28 H :    0.127831
  29 H :    0.116797
  30 C :   -0.248427
  31 C :   -0.231076
  32 C :   -0.251680
  33 C :   -0.241984
  34 C :   -0.259045
  35 H :    0.117835
  36 H :    0.118245
  37 H :    0.119138
  38 H :    0.118325
  39 H :    0.127879
  40 H :    0.123943
  41 H :    0.139637
  42 H :    0.119995
  43 H :    0.129233
  44 H :    0.123986
  45 C :   -0.238372
  46 C :   -0.239492
  47 C :   -0.242468
  48 C :   -0.245967
  49 C :   -0.253986
  50 H :    0.114042
  51 H :    0.122929
  52 H :    0.117218
  53 H :    0.139381
  54 H :    0.119311
  55 H :    0.122253
  56 H :    0.122380
  57 H :    0.119908
  58 H :    0.121002
  59 H :    0.124893
  60 C :   -0.250257
  61 C :   -0.247279
  62 C :   -0.238168
  63 C :   -0.244409
  64 C :   -0.239863
  65 H :    0.119558
  66 H :    0.120495
  67 H :    0.118285
  68 H :    0.126557
  69 H :    0.121489
  70 H :    0.115380
  71 H :    0.113701
  72 H :    0.133252
  73 H :    0.122757
  74 H :    0.122577
  75 C :   -0.258627
  76 C :   -0.248227
  77 C :   -0.251906
  78 C :   -0.230821
  79 C :   -0.245398
  80 H :    0.129525
  81 H :    0.116732
  82 H :    0.118241
  83 H :    0.120286
  84 H :    0.128071
  85 H :    0.126797
  86 H :    0.115808
  87 H :    0.125355
  88 H :    0.123862
  89 H :    0.124174

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.788709  s :     2.788709
      pz      :     1.014621  p :     3.003759
      px      :     0.988054
      py      :     1.001084
      dz2     :     0.046646  d :     0.400097
      dxz     :     0.079693
      dyz     :     0.091072
      dx2y2   :     0.095941
      dxy     :     0.086746
      f0      :     0.003568  f :     0.043073
      f+1     :     0.005758
      f-1     :     0.005627
      f+2     :     0.005497
      f-2     :     0.005151
      f+3     :     0.008767
      f-3     :     0.008705
  1 C s       :     2.790553  s :     2.790553
      pz      :     1.007703  p :     2.995659
      px      :     0.992772
      py      :     0.995185
      dz2     :     0.066205  d :     0.398010
      dxz     :     0.077019
      dyz     :     0.064011
      dx2y2   :     0.095576
      dxy     :     0.095198
      f0      :     0.006130  f :     0.042997
      f+1     :     0.003373
      f-1     :     0.003973
      f+2     :     0.006331
      f-2     :     0.005761
      f+3     :     0.009787
      f-3     :     0.007642
  2 C s       :     2.749903  s :     2.749903
      pz      :     1.016625  p :     3.002909
      px      :     0.983524
      py      :     1.002760
      dz2     :     0.085344  d :     0.438874
      dxz     :     0.082487
      dyz     :     0.076056
      dx2y2   :     0.109974
      dxy     :     0.085013
      f0      :     0.005102  f :     0.049981
      f+1     :     0.008623
      f-1     :     0.004973
      f+2     :     0.007516
      f-2     :     0.005777
      f+3     :     0.008618
      f-3     :     0.009373
  3 C s       :     2.748525  s :     2.748525
      pz      :     1.006448  p :     2.997868
      px      :     0.988015
      py      :     1.003405
      dz2     :     0.112204  d :     0.472640
      dxz     :     0.043895
      dyz     :     0.093582
      dx2y2   :     0.131856
      dxy     :     0.091103
      f0      :     0.005989  f :     0.052948
      f+1     :     0.003894
      f-1     :     0.007948
      f+2     :     0.008670
      f-2     :     0.007268
      f+3     :     0.010309
      f-3     :     0.008870
  4 C s       :     2.767620  s :     2.767620
      pz      :     1.017818  p :     3.005182
      px      :     0.986328
      py      :     1.001036
      dz2     :     0.056916  d :     0.416316
      dxz     :     0.069130
      dyz     :     0.090611
      dx2y2   :     0.097101
      dxy     :     0.102557
      f0      :     0.005375  f :     0.045758
      f+1     :     0.004208
      f-1     :     0.006043
      f+2     :     0.005292
      f-2     :     0.005752
      f+3     :     0.007679
      f-3     :     0.011409
  5 H s       :     0.812556  s :     0.812556
      pz      :     0.027735  p :     0.061262
      px      :     0.018507
      py      :     0.015021
  6 H s       :     0.808959  s :     0.808959
      pz      :     0.028790  p :     0.063950
      px      :     0.014350
      py      :     0.020810
  7 H s       :     0.815549  s :     0.815549
      pz      :     0.033166  p :     0.059282
      px      :     0.013616
      py      :     0.012501
  8 H s       :     0.814917  s :     0.814917
      pz      :     0.023692  p :     0.065106
      px      :     0.025059
      py      :     0.016355
  9 H s       :     0.812248  s :     0.812248
      pz      :     0.034371  p :     0.070367
      px      :     0.019071
      py      :     0.016925
 10 H s       :     0.810640  s :     0.810640
      pz      :     0.023155  p :     0.072259
      px      :     0.017633
      py      :     0.031471
 11 H s       :     0.810563  s :     0.810563
      pz      :     0.017128  p :     0.064719
      px      :     0.033364
      py      :     0.014228
 12 H s       :     0.811831  s :     0.811831
      pz      :     0.033618  p :     0.064132
      px      :     0.015423
      py      :     0.015091
 13 H s       :     0.817045  s :     0.817045
      pz      :     0.023374  p :     0.070996
      px      :     0.025566
      py      :     0.022056
 14 H s       :     0.810807  s :     0.810807
      pz      :     0.032747  p :     0.064579
      px      :     0.013808
      py      :     0.018024
 15 C s       :     2.776219  s :     2.776219
      pz      :     1.005086  p :     3.010130
      px      :     1.007554
      py      :     0.997490
      dz2     :     0.078641  d :     0.407901
      dxz     :     0.052484
      dyz     :     0.095956
      dx2y2   :     0.082862
      dxy     :     0.097957
      f0      :     0.004479  f :     0.044912
      f+1     :     0.004824
      f-1     :     0.007168
      f+2     :     0.006424
      f-2     :     0.007612
      f+3     :     0.006917
      f-3     :     0.007489
 16 C s       :     2.759821  s :     2.759821
      pz      :     0.998648  p :     2.998823
      px      :     1.010149
      py      :     0.990026
      dz2     :     0.081532  d :     0.458360
      dxz     :     0.094699
      dyz     :     0.079777
      dx2y2   :     0.112887
      dxy     :     0.089465
      f0      :     0.005240  f :     0.050679
      f+1     :     0.009171
      f-1     :     0.004456
      f+2     :     0.006676
      f-2     :     0.008011
      f+3     :     0.008985
      f-3     :     0.008139
 17 C s       :     2.752501  s :     2.752501
      pz      :     1.009908  p :     3.008145
      px      :     0.997881
      py      :     1.000356
      dz2     :     0.063596  d :     0.434832
      dxz     :     0.096179
      dyz     :     0.095362
      dx2y2   :     0.090196
      dxy     :     0.089500
      f0      :     0.005020  f :     0.048449
      f+1     :     0.005550
      f-1     :     0.009529
      f+2     :     0.006424
      f-2     :     0.006203
      f+3     :     0.007244
      f-3     :     0.008480
 18 C s       :     2.768214  s :     2.768214
      pz      :     1.004174  p :     2.999668
      px      :     1.006150
      py      :     0.989344
      dz2     :     0.097475  d :     0.422991
      dxz     :     0.076193
      dyz     :     0.057020
      dx2y2   :     0.089245
      dxy     :     0.103059
      f0      :     0.006161  f :     0.048174
      f+1     :     0.004952
      f-1     :     0.002909
      f+2     :     0.009183
      f-2     :     0.009276
      f+3     :     0.007614
      f-3     :     0.008080
 19 C s       :     2.777855  s :     2.777855
      pz      :     0.995630  p :     2.996313
      px      :     1.012226
      py      :     0.988458
      dz2     :     0.068974  d :     0.426413
      dxz     :     0.108532
      dyz     :     0.071292
      dx2y2   :     0.096980
      dxy     :     0.080634
      f0      :     0.005430  f :     0.045117
      f+1     :     0.009086
      f-1     :     0.004331
      f+2     :     0.006621
      f-2     :     0.004619
      f+3     :     0.006071
      f-3     :     0.008960
 20 H s       :     0.799832  s :     0.799832
      pz      :     0.031675  p :     0.071175
      px      :     0.017721
      py      :     0.021779
 21 H s       :     0.811078  s :     0.811078
      pz      :     0.013386  p :     0.061655
      px      :     0.029669
      py      :     0.018600
 22 H s       :     0.813142  s :     0.813142
      pz      :     0.017023  p :     0.060705
      px      :     0.012218
      py      :     0.031464
 23 H s       :     0.810149  s :     0.810149
      pz      :     0.030643  p :     0.061822
      px      :     0.017056
      py      :     0.014123
 24 H s       :     0.812281  s :     0.812281
      pz      :     0.031974  p :     0.074546
      px      :     0.020056
      py      :     0.022517
 25 H s       :     0.812435  s :     0.812435
      pz      :     0.021518  p :     0.068365
      px      :     0.029379
      py      :     0.017468
 26 H s       :     0.816345  s :     0.816345
      pz      :     0.038307  p :     0.067782
      px      :     0.014462
      py      :     0.015013
 27 H s       :     0.810395  s :     0.810395
      pz      :     0.017723  p :     0.061237
      px      :     0.017601
      py      :     0.025913
 28 H s       :     0.812496  s :     0.812496
      pz      :     0.026959  p :     0.059673
      px      :     0.020464
      py      :     0.012250
 29 H s       :     0.815778  s :     0.815778
      pz      :     0.017756  p :     0.067425
      px      :     0.016361
      py      :     0.033308
 30 C s       :     2.767157  s :     2.767157
      pz      :     0.980060  p :     3.000419
      px      :     1.002104
      py      :     1.018255
      dz2     :     0.081675  d :     0.433188
      dxz     :     0.113411
      dyz     :     0.072295
      dx2y2   :     0.095830
      dxy     :     0.069977
      f0      :     0.009315  f :     0.047663
      f+1     :     0.006387
      f-1     :     0.005506
      f+2     :     0.005060
      f-2     :     0.007968
      f+3     :     0.007693
      f-3     :     0.005735
 31 C s       :     2.776633  s :     2.776633
      pz      :     0.988038  p :     3.003077
      px      :     0.995628
      py      :     1.019410
      dz2     :     0.101549  d :     0.406643
      dxz     :     0.087664
      dyz     :     0.064293
      dx2y2   :     0.050116
      dxy     :     0.103021
      f0      :     0.006985  f :     0.044723
      f+1     :     0.010453
      f-1     :     0.006098
      f+2     :     0.006581
      f-2     :     0.004934
      f+3     :     0.005324
      f-3     :     0.004349
 32 C s       :     2.771882  s :     2.771882
      pz      :     0.986748  p :     2.996248
      px      :     1.003978
      py      :     1.005523
      dz2     :     0.073796  d :     0.436447
      dxz     :     0.098668
      dyz     :     0.103300
      dx2y2   :     0.083672
      dxy     :     0.077011
      f0      :     0.006444  f :     0.047103
      f+1     :     0.010477
      f-1     :     0.004379
      f+2     :     0.006461
      f-2     :     0.006218
      f+3     :     0.007284
      f-3     :     0.005839
 33 C s       :     2.774239  s :     2.774239
      pz      :     0.998253  p :     3.002194
      px      :     0.998456
      py      :     1.005485
      dz2     :     0.110080  d :     0.419119
      dxz     :     0.095997
      dyz     :     0.061311
      dx2y2   :     0.063273
      dxy     :     0.088458
      f0      :     0.006534  f :     0.046432
      f+1     :     0.010056
      f-1     :     0.007905
      f+2     :     0.006867
      f-2     :     0.006541
      f+3     :     0.003210
      f-3     :     0.005320
 34 C s       :     2.769554  s :     2.769554
      pz      :     0.980187  p :     2.993581
      px      :     1.003049
      py      :     1.010344
      dz2     :     0.086199  d :     0.446907
      dxz     :     0.122903
      dyz     :     0.075372
      dx2y2   :     0.088614
      dxy     :     0.073819
      f0      :     0.010192  f :     0.049003
      f+1     :     0.006851
      f-1     :     0.005844
      f+2     :     0.005212
      f-2     :     0.007041
      f+3     :     0.009058
      f-3     :     0.004805
 35 H s       :     0.815075  s :     0.815075
      pz      :     0.017308  p :     0.067090
      px      :     0.016168
      py      :     0.033614
 36 H s       :     0.816294  s :     0.816294
      pz      :     0.021267  p :     0.065461
      px      :     0.025418
      py      :     0.018776
 37 H s       :     0.814818  s :     0.814818
      pz      :     0.014769  p :     0.066044
      px      :     0.026374
      py      :     0.024901
 38 H s       :     0.816112  s :     0.816112
      pz      :     0.016168  p :     0.065563
      px      :     0.017333
      py      :     0.032062
 39 H s       :     0.813023  s :     0.813023
      pz      :     0.017271  p :     0.059097
      px      :     0.013859
      py      :     0.027967
 40 H s       :     0.812002  s :     0.812002
      pz      :     0.026530  p :     0.064055
      px      :     0.013769
      py      :     0.023757
 41 H s       :     0.800113  s :     0.800113
      pz      :     0.012371  p :     0.060250
      px      :     0.012893
      py      :     0.034986
 42 H s       :     0.814320  s :     0.814320
      pz      :     0.013859  p :     0.065685
      px      :     0.029841
      py      :     0.021985
 43 H s       :     0.808123  s :     0.808123
      pz      :     0.015168  p :     0.062644
      px      :     0.016169
      py      :     0.031307
 44 H s       :     0.816416  s :     0.816416
      pz      :     0.023858  p :     0.059598
      px      :     0.020417
      py      :     0.015323
 45 C s       :     2.777305  s :     2.777305
      pz      :     0.996227  p :     2.999643
      px      :     1.012941
      py      :     0.990474
      dz2     :     0.105641  d :     0.415877
      dxz     :     0.085355
      dyz     :     0.076592
      dx2y2   :     0.097227
      dxy     :     0.051062
      f0      :     0.006671  f :     0.045548
      f+1     :     0.007817
      f-1     :     0.009797
      f+2     :     0.006247
      f-2     :     0.005464
      f+3     :     0.006607
      f-3     :     0.002945
 46 C s       :     2.781911  s :     2.781911
      pz      :     0.996389  p :     2.995607
      px      :     0.993855
      py      :     1.005363
      dz2     :     0.084665  d :     0.415380
      dxz     :     0.077540
      dyz     :     0.100433
      dx2y2   :     0.081790
      dxy     :     0.070952
      f0      :     0.009750  f :     0.046593
      f+1     :     0.006255
      f-1     :     0.007145
      f+2     :     0.004363
      f-2     :     0.006598
      f+3     :     0.005815
      f-3     :     0.006667
 47 C s       :     2.779635  s :     2.779635
      pz      :     0.986815  p :     2.999897
      px      :     1.014642
      py      :     0.998439
      dz2     :     0.075683  d :     0.417231
      dxz     :     0.101302
      dyz     :     0.087104
      dx2y2   :     0.071944
      dxy     :     0.081198
      f0      :     0.008928  f :     0.045705
      f+1     :     0.005161
      f-1     :     0.006725
      f+2     :     0.008542
      f-2     :     0.004905
      f+3     :     0.005123
      f-3     :     0.006321
 48 C s       :     2.760099  s :     2.760099
      pz      :     0.993692  p :     3.003468
      px      :     1.004407
      py      :     1.005368
      dz2     :     0.111963  d :     0.433460
      dxz     :     0.071986
      dyz     :     0.098250
      dx2y2   :     0.101440
      dxy     :     0.049822
      f0      :     0.008240  f :     0.048940
      f+1     :     0.008255
      f-1     :     0.008267
      f+2     :     0.005767
      f-2     :     0.008808
      f+3     :     0.006756
      f-3     :     0.002848
 49 C s       :     2.754760  s :     2.754760
      pz      :     0.993147  p :     3.008916
      px      :     1.006941
      py      :     1.008828
      dz2     :     0.088641  d :     0.440478
      dxz     :     0.082189
      dyz     :     0.097787
      dx2y2   :     0.074020
      dxy     :     0.097841
      f0      :     0.005671  f :     0.049832
      f+1     :     0.006369
      f-1     :     0.010229
      f+2     :     0.006213
      f-2     :     0.007428
      f+3     :     0.004212
      f-3     :     0.009709
 50 H s       :     0.817348  s :     0.817348
      pz      :     0.017007  p :     0.068610
      px      :     0.036362
      py      :     0.015241
 51 H s       :     0.816980  s :     0.816980
      pz      :     0.013002  p :     0.060091
      px      :     0.015878
      py      :     0.031212
 52 H s       :     0.811868  s :     0.811868
      pz      :     0.021371  p :     0.070914
      px      :     0.023604
      py      :     0.025939
 53 H s       :     0.806940  s :     0.806940
      pz      :     0.012331  p :     0.053679
      px      :     0.030216
      py      :     0.011132
 54 H s       :     0.813313  s :     0.813313
      pz      :     0.023533  p :     0.067375
      px      :     0.028533
      py      :     0.015309
 55 H s       :     0.818016  s :     0.818016
      pz      :     0.015607  p :     0.059731
      px      :     0.019266
      py      :     0.024858
 56 H s       :     0.811238  s :     0.811238
      pz      :     0.014961  p :     0.066382
      px      :     0.036792
      py      :     0.014628
 57 H s       :     0.812588  s :     0.812588
      pz      :     0.017348  p :     0.067504
      px      :     0.017671
      py      :     0.032484
 58 H s       :     0.807443  s :     0.807443
      pz      :     0.018215  p :     0.071555
      px      :     0.031226
      py      :     0.022114
 59 H s       :     0.810570  s :     0.810570
      pz      :     0.029554  p :     0.064537
      px      :     0.018661
      py      :     0.016321
 60 C s       :     2.761139  s :     2.761139
      pz      :     1.003329  p :     2.998394
      px      :     0.991442
      py      :     1.003624
      dz2     :     0.073459  d :     0.441469
      dxz     :     0.071206
      dyz     :     0.110538
      dx2y2   :     0.109362
      dxy     :     0.076904
      f0      :     0.005018  f :     0.049255
      f+1     :     0.004600
      f-1     :     0.010518
      f+2     :     0.007645
      f-2     :     0.005538
      f+3     :     0.009772
      f-3     :     0.006163
 61 C s       :     2.760132  s :     2.760132
      pz      :     0.996854  p :     2.996731
      px      :     1.000369
      py      :     0.999509
      dz2     :     0.111489  d :     0.440477
      dxz     :     0.062245
      dyz     :     0.076214
      dx2y2   :     0.080643
      dxy     :     0.109885
      f0      :     0.005335  f :     0.049939
      f+1     :     0.007171
      f-1     :     0.006856
      f+2     :     0.009788
      f-2     :     0.005328
      f+3     :     0.006190
      f-3     :     0.009272
 62 C s       :     2.755815  s :     2.755815
      pz      :     1.010160  p :     3.005250
      px      :     1.005456
      py      :     0.989635
      dz2     :     0.059294  d :     0.429292
      dxz     :     0.090153
      dyz     :     0.101388
      dx2y2   :     0.071417
      dxy     :     0.107042
      f0      :     0.007215  f :     0.047811
      f+1     :     0.005893
      f-1     :     0.005827
      f+2     :     0.006096
      f-2     :     0.007538
      f+3     :     0.007395
      f-3     :     0.007847
 63 C s       :     2.766533  s :     2.766533
      pz      :     1.018164  p :     3.008291
      px      :     0.989240
      py      :     1.000887
      dz2     :     0.103467  d :     0.422326
      dxz     :     0.044122
      dyz     :     0.073878
      dx2y2   :     0.113268
      dxy     :     0.087591
      f0      :     0.007303  f :     0.047259
      f+1     :     0.002979
      f-1     :     0.005344
      f+2     :     0.007510
      f-2     :     0.008409
      f+3     :     0.007619
      f-3     :     0.008094
 64 C s       :     2.781101  s :     2.781101
      pz      :     1.003636  p :     2.998023
      px      :     1.004392
      py      :     0.989996
      dz2     :     0.067588  d :     0.414919
      dxz     :     0.080967
      dyz     :     0.090971
      dx2y2   :     0.072314
      dxy     :     0.103080
      f0      :     0.004654  f :     0.045819
      f+1     :     0.007398
      f-1     :     0.005736
      f+2     :     0.004636
      f-2     :     0.008227
      f+3     :     0.007431
      f-3     :     0.007738
 65 H s       :     0.810477  s :     0.810477
      pz      :     0.032235  p :     0.069965
      px      :     0.015795
      py      :     0.021935
 66 H s       :     0.816108  s :     0.816108
      pz      :     0.016567  p :     0.063396
      px      :     0.032695
      py      :     0.014134
 67 H s       :     0.815808  s :     0.815808
      pz      :     0.014748  p :     0.065907
      px      :     0.029424
      py      :     0.021735
 68 H s       :     0.808457  s :     0.808457
      pz      :     0.032828  p :     0.064986
      px      :     0.016431
      py      :     0.015726
 69 H s       :     0.812754  s :     0.812754
      pz      :     0.020802  p :     0.065757
      px      :     0.018707
      py      :     0.026248
 70 H s       :     0.812018  s :     0.812018
      pz      :     0.023806  p :     0.072602
      px      :     0.027974
      py      :     0.020822
 71 H s       :     0.811062  s :     0.811062
      pz      :     0.040148  p :     0.075237
      px      :     0.017325
      py      :     0.017764
 72 H s       :     0.808645  s :     0.808645
      pz      :     0.014380  p :     0.058103
      px      :     0.032039
      py      :     0.011684
 73 H s       :     0.813599  s :     0.813599
      pz      :     0.030477  p :     0.063644
      px      :     0.016334
      py      :     0.016833
 74 H s       :     0.817962  s :     0.817962
      pz      :     0.017606  p :     0.059462
      px      :     0.019407
      py      :     0.022449
 75 C s       :     2.759826  s :     2.759826
      pz      :     0.976660  p :     3.011362
      px      :     1.017577
      py      :     1.017126
      dz2     :     0.101247  d :     0.437291
      dxz     :     0.089489
      dyz     :     0.086029
      dx2y2   :     0.094620
      dxy     :     0.065905
      f0      :     0.008394  f :     0.050149
      f+1     :     0.006973
      f-1     :     0.008561
      f+2     :     0.006741
      f-2     :     0.006549
      f+3     :     0.007593
      f-3     :     0.005338
 76 C s       :     2.778206  s :     2.778206
      pz      :     0.980614  p :     3.001756
      px      :     1.010575
      py      :     1.010568
      dz2     :     0.098510  d :     0.422769
      dxz     :     0.080894
      dyz     :     0.091104
      dx2y2   :     0.102136
      dxy     :     0.050125
      f0      :     0.007135  f :     0.045496
      f+1     :     0.007730
      f-1     :     0.007967
      f+2     :     0.006651
      f-2     :     0.005513
      f+3     :     0.006064
      f-3     :     0.004437
 77 C s       :     2.762000  s :     2.762000
      pz      :     0.999275  p :     3.004522
      px      :     1.003916
      py      :     1.001332
      dz2     :     0.066585  d :     0.434659
      dxz     :     0.090908
      dyz     :     0.108930
      dx2y2   :     0.070397
      dxy     :     0.097839
      f0      :     0.009053  f :     0.050724
      f+1     :     0.006045
      f-1     :     0.007779
      f+2     :     0.005726
      f-2     :     0.008391
      f+3     :     0.005260
      f-3     :     0.008469
 78 C s       :     2.779857  s :     2.779857
      pz      :     0.983269  p :     2.995850
      px      :     1.007576
      py      :     1.005005
      dz2     :     0.121836  d :     0.410370
      dxz     :     0.065530
      dyz     :     0.087344
      dx2y2   :     0.093905
      dxy     :     0.041754
      f0      :     0.006770  f :     0.044744
      f+1     :     0.008051
      f-1     :     0.008689
      f+2     :     0.005661
      f-2     :     0.007692
      f+3     :     0.005739
      f-3     :     0.002142
 79 C s       :     2.776007  s :     2.776007
      pz      :     0.975248  p :     2.994303
      px      :     1.008190
      py      :     1.010866
      dz2     :     0.062264  d :     0.426731
      dxz     :     0.097719
      dyz     :     0.105838
      dx2y2   :     0.077782
      dxy     :     0.083129
      f0      :     0.008040  f :     0.048356
      f+1     :     0.006060
      f-1     :     0.007613
      f+2     :     0.004455
      f-2     :     0.007808
      f+3     :     0.004929
      f-3     :     0.009451
 80 H s       :     0.805265  s :     0.805265
      pz      :     0.016315  p :     0.065210
      px      :     0.018828
      py      :     0.030067
 81 H s       :     0.812716  s :     0.812716
      pz      :     0.019198  p :     0.070552
      px      :     0.035372
      py      :     0.015981
 82 H s       :     0.818168  s :     0.818168
      pz      :     0.015444  p :     0.063591
      px      :     0.033845
      py      :     0.014302
 83 H s       :     0.815139  s :     0.815139
      pz      :     0.016644  p :     0.064575
      px      :     0.015643
      py      :     0.032288
 84 H s       :     0.806770  s :     0.806770
      pz      :     0.022465  p :     0.065159
      px      :     0.019436
      py      :     0.023258
 85 H s       :     0.807401  s :     0.807401
      pz      :     0.016836  p :     0.065803
      px      :     0.028731
      py      :     0.020236
 86 H s       :     0.816465  s :     0.816465
      pz      :     0.014291  p :     0.067727
      px      :     0.017198
      py      :     0.036238
 87 H s       :     0.810509  s :     0.810509
      pz      :     0.014265  p :     0.064136
      px      :     0.036091
      py      :     0.013780
 88 H s       :     0.814326  s :     0.814326
      pz      :     0.022498  p :     0.061812
      px      :     0.018964
      py      :     0.020350
 89 H s       :     0.813957  s :     0.813957
      pz      :     0.017301  p :     0.061869
      px      :     0.027451
      py      :     0.017118


                      *****************************
                      * 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      6.1580     6.0000    -0.1580     3.9533     3.6277     0.3256
  1 C      6.2075     6.0000    -0.2075     4.0243     3.6957     0.3286
  2 C      6.1017     6.0000    -0.1017     3.9876     3.6800     0.3076
  3 C      6.2043     6.0000    -0.2043     4.0134     3.6979     0.3155
  4 C      6.1651     6.0000    -0.1651     4.0105     3.6900     0.3205
  5 H      0.9113     1.0000     0.0887     0.9827     0.9296     0.0531
  6 H      0.9368     1.0000     0.0632     1.0032     0.9443     0.0589
  7 H      0.9131     1.0000     0.0869     0.9834     0.9292     0.0542
  8 H      0.9070     1.0000     0.0930     0.9847     0.9333     0.0514
  9 H      0.9190     1.0000     0.0810     0.9876     0.9383     0.0493
 10 H      0.9212     1.0000     0.0788     0.9926     0.9439     0.0487
 11 H      0.9214     1.0000     0.0786     0.9863     0.9337     0.0527
 12 H      0.9191     1.0000     0.0809     0.9801     0.9276     0.0525
 13 H      0.9046     1.0000     0.0954     0.9815     0.9319     0.0496
 14 H      0.9164     1.0000     0.0836     0.9867     0.9349     0.0518
 15 C      6.1367     6.0000    -0.1367     3.9978     3.6689     0.3289
 16 C      6.1864     6.0000    -0.1864     4.0201     3.6950     0.3251
 17 C      6.2095     6.0000    -0.2095     4.0172     3.6981     0.3191
 18 C      6.1375     6.0000    -0.1375     4.0010     3.6808     0.3202
 19 C      6.1905     6.0000    -0.1905     4.0403     3.7085     0.3318
 20 H      0.9210     1.0000     0.0790     0.9924     0.9403     0.0522
 21 H      0.8887     1.0000     0.1113     0.9762     0.9234     0.0527
 22 H      0.9241     1.0000     0.0759     0.9841     0.9292     0.0549
 23 H      0.9156     1.0000     0.0844     0.9841     0.9308     0.0533
 24 H      0.9198     1.0000     0.0802     0.9917     0.9415     0.0502
 25 H      0.9149     1.0000     0.0851     0.9761     0.9255     0.0507
 26 H      0.8966     1.0000     0.1034     0.9797     0.9305     0.0491
 27 H      0.9218     1.0000     0.0782     0.9843     0.9310     0.0532
 28 H      0.9251     1.0000     0.0749     0.9921     0.9357     0.0565
 29 H      0.9056     1.0000     0.0944     0.9821     0.9314     0.0506
 30 C      6.1398     6.0000    -0.1398     3.9867     3.6662     0.3205
 31 C      6.1894     6.0000    -0.1894     4.0202     3.6969     0.3232
 32 C      6.2008     6.0000    -0.2008     4.0227     3.7002     0.3224
 33 C      6.0456     6.0000    -0.0456     3.9617     3.6439     0.3178
 34 C      6.2152     6.0000    -0.2152     4.0394     3.7151     0.3243
 35 H      0.9135     1.0000     0.0865     0.9847     0.9341     0.0505
 36 H      0.9249     1.0000     0.0751     0.9826     0.9299     0.0527
 37 H      0.9259     1.0000     0.0741     0.9911     0.9385     0.0525
 38 H      0.8991     1.0000     0.1009     0.9850     0.9346     0.0504
 39 H      0.9140     1.0000     0.0860     0.9741     0.9191     0.0550
 40 H      0.9046     1.0000     0.0954     0.9851     0.9331     0.0520
 41 H      1.0033     1.0000    -0.0033     1.0370     0.9768     0.0602
 42 H      0.9046     1.0000     0.0954     0.9856     0.9351     0.0505
 43 H      0.9224     1.0000     0.0776     0.9799     0.9254     0.0545
 44 H      0.9091     1.0000     0.0909     0.9873     0.9346     0.0528
 45 C      6.1974     6.0000    -0.1974     4.0180     3.6942     0.3238
 46 C      6.1343     6.0000    -0.1343     3.9980     3.6784     0.3197
 47 C      6.1827     6.0000    -0.1827     4.0153     3.6912     0.3241
 48 C      6.1693     6.0000    -0.1693     3.9986     3.6820     0.3166
 49 C      6.1283     6.0000    -0.1283     3.9619     3.6493     0.3126
 50 H      0.9076     1.0000     0.0924     0.9852     0.9352     0.0501
 51 H      0.9211     1.0000     0.0789     0.9855     0.9313     0.0543
 52 H      0.9095     1.0000     0.0905     0.9872     0.9385     0.0487
 53 H      0.9184     1.0000     0.0816     0.9885     0.9318     0.0567
 54 H      0.9245     1.0000     0.0755     0.9874     0.9353     0.0521
 55 H      0.9018     1.0000     0.0982     0.9820     0.9292     0.0528
 56 H      0.9196     1.0000     0.0804     0.9849     0.9336     0.0513
 57 H      0.9157     1.0000     0.0843     0.9910     0.9407     0.0503
 58 H      0.9529     1.0000     0.0471     1.0133     0.9612     0.0521
 59 H      0.9171     1.0000     0.0829     0.9878     0.9363     0.0515
 60 C      6.1158     6.0000    -0.1158     3.9618     3.6474     0.3144
 61 C      6.1976     6.0000    -0.1976     4.0277     3.7126     0.3151
 62 C      6.1294     6.0000    -0.1294     4.0135     3.7002     0.3132
 63 C      6.1497     6.0000    -0.1497     3.9666     3.6466     0.3200
 64 C      6.2107     6.0000    -0.2107     4.0202     3.6908     0.3294
 65 H      0.9283     1.0000     0.0717     0.9891     0.9382     0.0509
 66 H      0.9142     1.0000     0.0858     0.9840     0.9320     0.0521
 67 H      0.9105     1.0000     0.0895     0.9882     0.9377     0.0505
 68 H      0.9249     1.0000     0.0751     0.9836     0.9306     0.0530
 69 H      0.9072     1.0000     0.0928     0.9835     0.9331     0.0504
 70 H      0.9252     1.0000     0.0748     0.9906     0.9409     0.0497
 71 H      0.9093     1.0000     0.0907     0.9888     0.9409     0.0480
 72 H      0.9342     1.0000     0.0658     0.9910     0.9338     0.0572
 73 H      0.9036     1.0000     0.0964     0.9844     0.9333     0.0512
 74 H      0.9347     1.0000     0.0653     0.9907     0.9339     0.0568
 75 C      6.0832     6.0000    -0.0832     3.8973     3.5850     0.3123
 76 C      6.2606     6.0000    -0.2606     4.0102     3.6792     0.3310
 77 C      6.0830     6.0000    -0.0830     3.9694     3.6604     0.3091
 78 C      6.1891     6.0000    -0.1891     4.0307     3.7087     0.3220
 79 C      6.1905     6.0000    -0.1905     4.0103     3.6872     0.3231
 80 H      0.9175     1.0000     0.0825     0.9863     0.9343     0.0520
 81 H      0.9587     1.0000     0.0413     1.0248     0.9708     0.0540
 82 H      0.9152     1.0000     0.0848     0.9827     0.9294     0.0533
 83 H      0.9045     1.0000     0.0955     0.9754     0.9230     0.0524
 84 H      0.9162     1.0000     0.0838     0.9918     0.9412     0.0506
 85 H      0.9172     1.0000     0.0828     0.9881     0.9380     0.0501
 86 H      0.9053     1.0000     0.0947     0.9850     0.9348     0.0502
 87 H      0.9245     1.0000     0.0755     0.9885     0.9353     0.0532
 88 H      0.9119     1.0000     0.0881     0.9851     0.9328     0.0522
 89 H      0.9145     1.0000     0.0855     0.9826     0.9303     0.0523

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8997 B(  0-C ,  4-C ) :   0.8998 B(  0-C ,  5-H ) :   0.9537 
B(  0-C ,  6-H ) :   0.9371 B(  1-C ,  2-C ) :   0.9118 B(  1-C ,  7-H ) :   0.9488 
B(  1-C ,  8-H ) :   0.9483 B(  2-C ,  3-C ) :   0.9146 B(  2-C ,  9-H ) :   0.9527 
B(  2-C , 10-H ) :   0.9555 B(  3-C ,  4-C ) :   0.9115 B(  3-C , 11-H ) :   0.9534 
B(  3-C , 12-H ) :   0.9561 B(  4-C , 13-H ) :   0.9498 B(  4-C , 14-H ) :   0.9565 
B( 15-C , 16-C ) :   0.9046 B( 15-C , 19-C ) :   0.8963 B( 15-C , 20-H ) :   0.9664 
B( 15-C , 21-H ) :   0.9296 B( 16-C , 17-C ) :   0.9156 B( 16-C , 22-H ) :   0.9484 
B( 16-C , 23-H ) :   0.9575 B( 17-C , 18-C ) :   0.9057 B( 17-C , 24-H ) :   0.9615 
B( 17-C , 25-H ) :   0.9543 B( 18-C , 19-C ) :   0.9195 B( 18-C , 26-H ) :   0.9509 
B( 18-C , 27-H ) :   0.9549 B( 19-C , 28-H ) :   0.9515 B( 19-C , 29-H ) :   0.9564 
B( 30-C , 31-C ) :   0.9089 B( 30-C , 34-C ) :   0.8991 B( 30-C , 35-H ) :   0.9474 
B( 30-C , 36-H ) :   0.9589 B( 31-C , 32-C ) :   0.9062 B( 31-C , 37-H ) :   0.9573 
B( 31-C , 38-H ) :   0.9454 B( 32-C , 33-C ) :   0.9016 B( 32-C , 39-H ) :   0.9548 
B( 32-C , 40-H ) :   0.9482 B( 33-C , 34-C ) :   0.9152 B( 33-C , 41-H ) :   0.9505 
B( 33-C , 42-H ) :   0.9359 B( 34-C , 43-H ) :   0.9623 B( 34-C , 44-H ) :   0.9428 
B( 45-C , 46-C ) :   0.9183 B( 45-C , 49-C ) :   0.8940 B( 45-C , 50-H ) :   0.9491 
B( 45-C , 51-H ) :   0.9541 B( 46-C , 47-C ) :   0.9157 B( 46-C , 52-H ) :   0.9513 
B( 46-C , 53-H ) :   0.9405 B( 47-C , 48-C ) :   0.9002 B( 47-C , 54-H ) :   0.9605 
B( 47-C , 55-H ) :   0.9439 B( 48-C , 49-C ) :   0.8997 B( 48-C , 56-H ) :   0.9579 
B( 48-C , 57-H ) :   0.9538 B( 49-C , 58-H ) :   0.9643 B( 49-C , 59-H ) :   0.9442 
B( 60-C , 61-C ) :   0.8974 B( 60-C , 64-C ) :   0.9025 B( 60-C , 65-H ) :   0.9636 
B( 60-C , 66-H ) :   0.9492 B( 61-C , 62-C ) :   0.9249 B( 61-C , 67-H ) :   0.9518 
B( 61-C , 68-H ) :   0.9612 B( 62-C , 63-C ) :   0.8939 B( 62-C , 69-H ) :   0.9508 
B( 62-C , 70-H ) :   0.9607 B( 63-C , 64-C ) :   0.8994 B( 63-C , 71-H ) :   0.9600 
B( 63-C , 72-H ) :   0.9484 B( 64-C , 73-H ) :   0.9468 B( 64-C , 74-H ) :   0.9555 
B( 75-C , 76-C ) :   0.8810 B( 75-C , 79-C ) :   0.8837 B( 75-C , 80-H ) :   0.9585 
B( 75-C , 81-H ) :   0.9544 B( 76-C , 77-C ) :   0.8991 B( 76-C , 82-H ) :   0.9498 
B( 76-C , 83-H ) :   0.9541 B( 77-C , 78-C ) :   0.9170 B( 77-C , 84-H ) :   0.9456 
B( 77-C , 85-H ) :   0.9540 B( 78-C , 79-C ) :   0.9141 B( 78-C , 86-H ) :   0.9480 
B( 78-C , 87-H ) :   0.9567 B( 79-C , 88-H ) :   0.9537 B( 79-C , 89-H ) :   0.9553 



                *******************************************
                * 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 :   -0.204985
   1 C :   -0.240521
   2 C :   -0.168368
   3 C :   -0.247577
   4 C :   -0.221189
   5 H :    0.110802
   6 H :    0.088961
   7 H :    0.109593
   8 H :    0.114391
   9 H :    0.107957
  10 H :    0.104583
  11 H :    0.107806
  12 H :    0.107377
  13 H :    0.117736
  14 H :    0.109110
  15 C :   -0.198426
  16 C :   -0.236591
  17 C :   -0.261283
  18 C :   -0.188438
  19 C :   -0.244669
  20 H :    0.110631
  21 H :    0.127418
  22 H :    0.102265
  23 H :    0.114106
  24 H :    0.109988
  25 H :    0.111163
  26 H :    0.126129
  27 H :    0.103771
  28 H :    0.105968
  29 H :    0.118235
  30 C :   -0.196610
  31 C :   -0.239491
  32 C :   -0.240440
  33 C :   -0.125354
  34 C :   -0.254840
  35 H :    0.107787
  36 H :    0.104828
  37 H :    0.104179
  38 H :    0.122229
  39 H :    0.109564
  40 H :    0.118662
  41 H :    0.042936
  42 H :    0.117137
  43 H :    0.108573
  44 H :    0.113955
  45 C :   -0.245585
  46 C :   -0.181215
  47 C :   -0.234712
  48 C :   -0.223272
  49 C :   -0.192165
  50 H :    0.117210
  51 H :    0.105431
  52 H :    0.112436
  53 H :    0.104545
  54 H :    0.104460
  55 H :    0.121186
  56 H :    0.109667
  57 H :    0.109722
  58 H :    0.081948
  59 H :    0.109664
  60 C :   -0.177065
  61 C :   -0.241443
  62 C :   -0.187879
  63 C :   -0.206423
  64 C :   -0.251728
  65 H :    0.101022
  66 H :    0.110215
  67 H :    0.114412
  68 H :    0.102348
  69 H :    0.115497
  70 H :    0.103228
  71 H :    0.116269
  72 H :    0.095148
  73 H :    0.120287
  74 H :    0.091529
  75 C :   -0.156169
  76 C :   -0.301992
  77 C :   -0.146462
  78 C :   -0.234185
  79 C :   -0.234575
  80 H :    0.111165
  81 H :    0.078691
  82 H :    0.111657
  83 H :    0.122948
  84 H :    0.107213
  85 H :    0.107186
  86 H :    0.116497
  87 H :    0.102774
  88 H :    0.110630
  89 H :    0.110824
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.255290
   1 C :   -0.246382
   2 C :   -0.260677
   3 C :   -0.291708
   4 C :   -0.254546
   5 H :    0.136425
   6 H :    0.136243
   7 H :    0.135931
   8 H :    0.129356
   9 H :    0.125730
  10 H :    0.125978
  11 H :    0.135765
  12 H :    0.134118
  13 H :    0.120333
  14 H :    0.134937
  15 C :   -0.258302
  16 C :   -0.287450
  17 C :   -0.263120
  18 C :   -0.258043
  19 C :   -0.265562
  20 H :    0.137963
  21 H :    0.136349
  22 H :    0.136883
  23 H :    0.139062
  24 H :    0.121859
  25 H :    0.128403
  26 H :    0.124827
  27 H :    0.139476
  28 H :    0.139082
  29 H :    0.126031
  30 C :   -0.267571
  31 C :   -0.250723
  32 C :   -0.272112
  33 C :   -0.262575
  34 C :   -0.279234
  35 H :    0.127168
  36 H :    0.127683
  37 H :    0.128222
  38 H :    0.127896
  39 H :    0.138755
  40 H :    0.134155
  41 H :    0.149774
  42 H :    0.129089
  43 H :    0.139349
  44 H :    0.134992
  45 C :   -0.258471
  46 C :   -0.258949
  47 C :   -0.262108
  48 C :   -0.265441
  49 C :   -0.273291
  50 H :    0.122760
  51 H :    0.134028
  52 H :    0.125112
  53 H :    0.152124
  54 H :    0.129362
  55 H :    0.132780
  56 H :    0.131994
  57 H :    0.129387
  58 H :    0.129951
  59 H :    0.135161
  60 C :   -0.269595
  61 C :   -0.266401
  62 C :   -0.257179
  63 C :   -0.264305
  64 C :   -0.259579
  65 H :    0.128809
  66 H :    0.130937
  67 H :    0.128027
  68 H :    0.136503
  69 H :    0.131317
  70 H :    0.124135
  71 H :    0.121816
  72 H :    0.143621
  73 H :    0.132585
  74 H :    0.132449
  75 C :   -0.278764
  76 C :   -0.268343
  77 C :   -0.270887
  78 C :   -0.250004
  79 C :   -0.264791
  80 H :    0.139704
  81 H :    0.124761
  82 H :    0.128550
  83 H :    0.130411
  84 H :    0.138103
  85 H :    0.135814
  86 H :    0.124919
  87 H :    0.135742
  88 H :    0.134365
  89 H :    0.134342

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.795263  s :     2.795263
      pz      :     1.027885  p :     3.028018
      px      :     0.994762
      py      :     1.005370
      dz2     :     0.044095  d :     0.389210
      dxz     :     0.077471
      dyz     :     0.088543
      dx2y2   :     0.092319
      dxy     :     0.086782
      f0      :     0.003599  f :     0.042799
      f+1     :     0.005652
      f-1     :     0.005460
      f+2     :     0.005516
      f-2     :     0.005068
      f+3     :     0.008740
      f-3     :     0.008764
  1 C s       :     2.796744  s :     2.796744
      pz      :     1.022186  p :     3.018965
      px      :     0.998166
      py      :     0.998613
      dz2     :     0.061610  d :     0.387911
      dxz     :     0.074724
      dyz     :     0.064181
      dx2y2   :     0.093202
      dxy     :     0.094193
      f0      :     0.006012  f :     0.042763
      f+1     :     0.003267
      f-1     :     0.003941
      f+2     :     0.006327
      f-2     :     0.005718
      f+3     :     0.009968
      f-3     :     0.007529
  2 C s       :     2.755348  s :     2.755348
      pz      :     1.027374  p :     3.026528
      px      :     0.988434
      py      :     1.010720
      dz2     :     0.083277  d :     0.429087
      dxz     :     0.081353
      dyz     :     0.072970
      dx2y2   :     0.108061
      dxy     :     0.083426
      f0      :     0.005002  f :     0.049713
      f+1     :     0.008487
      f-1     :     0.005002
      f+2     :     0.007451
      f-2     :     0.005766
      f+3     :     0.008682
      f-3     :     0.009322
  3 C s       :     2.753554  s :     2.753554
      pz      :     1.020038  p :     3.022015
      px      :     0.997868
      py      :     1.004109
      dz2     :     0.108258  d :     0.463479
      dxz     :     0.042480
      dyz     :     0.093198
      dx2y2   :     0.128873
      dxy     :     0.090669
      f0      :     0.005800  f :     0.052661
      f+1     :     0.003936
      f-1     :     0.007864
      f+2     :     0.008640
      f-2     :     0.007309
      f+3     :     0.010183
      f-3     :     0.008929
  4 C s       :     2.773457  s :     2.773457
      pz      :     1.031674  p :     3.028794
      px      :     0.989284
      py      :     1.007837
      dz2     :     0.053916  d :     0.406786
      dxz     :     0.067876
      dyz     :     0.088334
      dx2y2   :     0.094903
      dxy     :     0.101758
      f0      :     0.005323  f :     0.045509
      f+1     :     0.004225
      f-1     :     0.005855
      f+2     :     0.005282
      f-2     :     0.005686
      f+3     :     0.007606
      f-3     :     0.011532
  5 H s       :     0.801148  s :     0.801148
      pz      :     0.027873  p :     0.062428
      px      :     0.018988
      py      :     0.015567
  6 H s       :     0.798741  s :     0.798741
      pz      :     0.028850  p :     0.065017
      px      :     0.014961
      py      :     0.021205
  7 H s       :     0.803706  s :     0.803706
      pz      :     0.033120  p :     0.060363
      px      :     0.014166
      py      :     0.013076
  8 H s       :     0.804416  s :     0.804416
      pz      :     0.023961  p :     0.066228
      px      :     0.025374
      py      :     0.016893
  9 H s       :     0.802489  s :     0.802489
      pz      :     0.034495  p :     0.071781
      px      :     0.019663
      py      :     0.017623
 10 H s       :     0.800217  s :     0.800217
      pz      :     0.023600  p :     0.073806
      px      :     0.018323
      py      :     0.031882
 11 H s       :     0.797995  s :     0.797995
      pz      :     0.017701  p :     0.066240
      px      :     0.033618
      py      :     0.014921
 12 H s       :     0.800377  s :     0.800377
      pz      :     0.033833  p :     0.065505
      px      :     0.015945
      py      :     0.015728
 13 H s       :     0.807365  s :     0.807365
      pz      :     0.023906  p :     0.072302
      px      :     0.025845
      py      :     0.022551
 14 H s       :     0.799073  s :     0.799073
      pz      :     0.032855  p :     0.065991
      px      :     0.014470
      py      :     0.018666
 15 C s       :     2.783384  s :     2.783384
      pz      :     1.014791  p :     3.032248
      px      :     1.014501
      py      :     1.002956
      dz2     :     0.076524  d :     0.398008
      dxz     :     0.053155
      dyz     :     0.091369
      dx2y2   :     0.083233
      dxy     :     0.093726
      f0      :     0.004488  f :     0.044663
      f+1     :     0.004807
      f-1     :     0.007000
      f+2     :     0.006354
      f-2     :     0.007665
      f+3     :     0.007044
      f-3     :     0.007305
 16 C s       :     2.765696  s :     2.765696
      pz      :     1.011066  p :     3.023129
      px      :     1.013288
      py      :     0.998774
      dz2     :     0.079350  d :     0.448266
      dxz     :     0.092547
      dyz     :     0.076879
      dx2y2   :     0.111794
      dxy     :     0.087696
      f0      :     0.005171  f :     0.050358
      f+1     :     0.009004
      f-1     :     0.004492
      f+2     :     0.006637
      f-2     :     0.007908
      f+3     :     0.009156
      f-3     :     0.007991
 17 C s       :     2.758343  s :     2.758343
      pz      :     1.018912  p :     3.031061
      px      :     1.005908
      py      :     1.006242
      dz2     :     0.064111  d :     0.425620
      dxz     :     0.092202
      dyz     :     0.091463
      dx2y2   :     0.090104
      dxy     :     0.087740
      f0      :     0.004976  f :     0.048096
      f+1     :     0.005592
      f-1     :     0.009444
      f+2     :     0.006365
      f-2     :     0.006000
      f+3     :     0.007221
      f-3     :     0.008498
 18 C s       :     2.773963  s :     2.773963
      pz      :     1.015175  p :     3.022981
      px      :     1.010259
      py      :     0.997547
      dz2     :     0.093769  d :     0.413167
      dxz     :     0.075485
      dyz     :     0.055047
      dx2y2   :     0.087384
      dxy     :     0.101481
      f0      :     0.005847  f :     0.047932
      f+1     :     0.005066
      f-1     :     0.002948
      f+2     :     0.009167
      f-2     :     0.009201
      f+3     :     0.007450
      f-3     :     0.008253
 19 C s       :     2.784253  s :     2.784253
      pz      :     1.005596  p :     3.020207
      px      :     1.017994
      py      :     0.996617
      dz2     :     0.069153  d :     0.416337
      dxz     :     0.104964
      dyz     :     0.067744
      dx2y2   :     0.093420
      dxy     :     0.081056
      f0      :     0.005355  f :     0.044765
      f+1     :     0.009033
      f-1     :     0.004338
      f+2     :     0.006392
      f-2     :     0.004688
      f+3     :     0.006049
      f-3     :     0.008911
 20 H s       :     0.789397  s :     0.789397
      pz      :     0.031924  p :     0.072640
      px      :     0.018433
      py      :     0.022283
 21 H s       :     0.800937  s :     0.800937
      pz      :     0.013959  p :     0.062715
      px      :     0.029813
      py      :     0.018943
 22 H s       :     0.801143  s :     0.801143
      pz      :     0.017554  p :     0.061974
      px      :     0.012869
      py      :     0.031551
 23 H s       :     0.797678  s :     0.797678
      pz      :     0.030868  p :     0.063260
      px      :     0.017649
      py      :     0.014742
 24 H s       :     0.802090  s :     0.802090
      pz      :     0.032169  p :     0.076051
      px      :     0.020770
      py      :     0.023112
 25 H s       :     0.801637  s :     0.801637
      pz      :     0.022030  p :     0.069959
      px      :     0.029790
      py      :     0.018140
 26 H s       :     0.806117  s :     0.806117
      pz      :     0.038209  p :     0.069056
      px      :     0.015178
      py      :     0.015669
 27 H s       :     0.797949  s :     0.797949
      pz      :     0.018142  p :     0.062575
      px      :     0.018156
      py      :     0.026278
 28 H s       :     0.799937  s :     0.799937
      pz      :     0.027188  p :     0.060981
      px      :     0.020926
      py      :     0.012868
 29 H s       :     0.805205  s :     0.805205
      pz      :     0.018392  p :     0.068765
      px      :     0.017041
      py      :     0.033332
 30 C s       :     2.773020  s :     2.773020
      pz      :     0.985256  p :     3.023711
      px      :     1.007695
      py      :     1.030760
      dz2     :     0.079452  d :     0.423471
      dxz     :     0.110923
      dyz     :     0.071890
      dx2y2   :     0.094094
      dxy     :     0.067111
      f0      :     0.009285  f :     0.047369
      f+1     :     0.006308
      f-1     :     0.005585
      f+2     :     0.004974
      f-2     :     0.007894
      f+3     :     0.007772
      f-3     :     0.005551
 31 C s       :     2.782765  s :     2.782765
      pz      :     0.991905  p :     3.027008
      px      :     1.002273
      py      :     1.032829
      dz2     :     0.098758  d :     0.396470
      dxz     :     0.085942
      dyz     :     0.064324
      dx2y2   :     0.048953
      dxy     :     0.098493
      f0      :     0.006919  f :     0.044480
      f+1     :     0.010467
      f-1     :     0.006139
      f+2     :     0.006576
      f-2     :     0.004894
      f+3     :     0.005245
      f-3     :     0.004240
 32 C s       :     2.777529  s :     2.777529
      pz      :     0.995114  p :     3.021153
      px      :     1.006262
      py      :     1.019777
      dz2     :     0.074092  d :     0.426638
      dxz     :     0.096140
      dyz     :     0.099073
      dx2y2   :     0.080936
      dxy     :     0.076397
      f0      :     0.006352  f :     0.046792
      f+1     :     0.010594
      f-1     :     0.004301
      f+2     :     0.006275
      f-2     :     0.006187
      f+3     :     0.007270
      f-3     :     0.005812
 33 C s       :     2.780629  s :     2.780629
      pz      :     1.001735  p :     3.026942
      px      :     1.005645
      py      :     1.019562
      dz2     :     0.107057  d :     0.408789
      dxz     :     0.093321
      dyz     :     0.062594
      dx2y2   :     0.060569
      dxy     :     0.085247
      f0      :     0.006548  f :     0.046215
      f+1     :     0.010010
      f-1     :     0.007870
      f+2     :     0.006930
      f-2     :     0.006551
      f+3     :     0.003165
      f-3     :     0.005142
 34 C s       :     2.775499  s :     2.775499
      pz      :     0.985713  p :     3.017672
      px      :     1.008302
      py      :     1.023656
      dz2     :     0.084245  d :     0.437347
      dxz     :     0.119705
      dyz     :     0.075122
      dx2y2   :     0.087440
      dxy     :     0.070836
      f0      :     0.010227  f :     0.048716
      f+1     :     0.006680
      f-1     :     0.005913
      f+2     :     0.005142
      f-2     :     0.006983
      f+3     :     0.009072
      f-3     :     0.004699
 35 H s       :     0.804382  s :     0.804382
      pz      :     0.017881  p :     0.068449
      px      :     0.016725
      py      :     0.033843
 36 H s       :     0.805441  s :     0.805441
      pz      :     0.021794  p :     0.066876
      px      :     0.025801
      py      :     0.019280
 37 H s       :     0.804495  s :     0.804495
      pz      :     0.015404  p :     0.067283
      px      :     0.026659
      py      :     0.025220
 38 H s       :     0.805332  s :     0.805332
      pz      :     0.016751  p :     0.066771
      px      :     0.017861
      py      :     0.032158
 39 H s       :     0.800877  s :     0.800877
      pz      :     0.017753  p :     0.060368
      px      :     0.014433
      py      :     0.028182
 40 H s       :     0.800551  s :     0.800551
      pz      :     0.026784  p :     0.065294
      px      :     0.014407
      py      :     0.024103
 41 H s       :     0.788805  s :     0.788805
      pz      :     0.013053  p :     0.061421
      px      :     0.013519
      py      :     0.034848
 42 H s       :     0.804017  s :     0.804017
      pz      :     0.014487  p :     0.066894
      px      :     0.029939
      py      :     0.022468
 43 H s       :     0.796642  s :     0.796642
      pz      :     0.015758  p :     0.064009
      px      :     0.016705
      py      :     0.031547
 44 H s       :     0.804123  s :     0.804123
      pz      :     0.024161  p :     0.060885
      px      :     0.020853
      py      :     0.015871
 45 C s       :     2.783313  s :     2.783313
      pz      :     0.998998  p :     3.023658
      px      :     1.023566
      py      :     1.001094
      dz2     :     0.102087  d :     0.406193
      dxz     :     0.085087
      dyz     :     0.076365
      dx2y2   :     0.094051
      dxy     :     0.048603
      f0      :     0.006559  f :     0.045307
      f+1     :     0.007911
      f-1     :     0.009806
      f+2     :     0.006199
      f-2     :     0.005474
      f+3     :     0.006381
      f-3     :     0.002976
 46 C s       :     2.787643  s :     2.787643
      pz      :     1.002014  p :     3.020000
      px      :     1.007383
      py      :     1.010604
      dz2     :     0.081612  d :     0.404963
      dxz     :     0.076297
      dyz     :     0.099667
      dx2y2   :     0.078442
      dxy     :     0.068945
      f0      :     0.009692  f :     0.046343
      f+1     :     0.006309
      f-1     :     0.007155
      f+2     :     0.004312
      f-2     :     0.006501
      f+3     :     0.005640
      f-3     :     0.006736
 47 C s       :     2.785544  s :     2.785544
      pz      :     0.992497  p :     3.023610
      px      :     1.027337
      py      :     1.003776
      dz2     :     0.073685  d :     0.407497
      dxz     :     0.097465
      dyz     :     0.087313
      dx2y2   :     0.070618
      dxy     :     0.078417
      f0      :     0.008982  f :     0.045458
      f+1     :     0.005103
      f-1     :     0.006699
      f+2     :     0.008442
      f-2     :     0.004884
      f+3     :     0.004989
      f-3     :     0.006359
 48 C s       :     2.765729  s :     2.765729
      pz      :     0.996690  p :     3.027239
      px      :     1.016847
      py      :     1.013702
      dz2     :     0.109803  d :     0.423795
      dxz     :     0.071706
      dyz     :     0.096159
      dx2y2   :     0.097263
      dxy     :     0.048864
      f0      :     0.008220  f :     0.048678
      f+1     :     0.008117
      f-1     :     0.008372
      f+2     :     0.005761
      f-2     :     0.008818
      f+3     :     0.006507
      f-3     :     0.002884
 49 C s       :     2.760524  s :     2.760524
      pz      :     1.001097  p :     3.032427
      px      :     1.017067
      py      :     1.014263
      dz2     :     0.087513  d :     0.430789
      dxz     :     0.079779
      dyz     :     0.094965
      dx2y2   :     0.074371
      dxy     :     0.094161
      f0      :     0.005595  f :     0.049551
      f+1     :     0.006315
      f-1     :     0.010240
      f+2     :     0.006281
      f-2     :     0.007292
      f+3     :     0.004257
      f-3     :     0.009571
 50 H s       :     0.807383  s :     0.807383
      pz      :     0.017622  p :     0.069857
      px      :     0.036329
      py      :     0.015907
 51 H s       :     0.804560  s :     0.804560
      pz      :     0.013619  p :     0.061412
      px      :     0.016364
      py      :     0.031430
 52 H s       :     0.802815  s :     0.802815
      pz      :     0.021918  p :     0.072074
      px      :     0.023923
      py      :     0.026233
 53 H s       :     0.793166  s :     0.793166
      pz      :     0.012906  p :     0.054710
      px      :     0.030225
      py      :     0.011580
 54 H s       :     0.801911  s :     0.801911
      pz      :     0.023997  p :     0.068727
      px      :     0.028804
      py      :     0.015927
 55 H s       :     0.806392  s :     0.806392
      pz      :     0.016043  p :     0.060828
      px      :     0.019723
      py      :     0.025061
 56 H s       :     0.800240  s :     0.800240
      pz      :     0.015643  p :     0.067767
      px      :     0.036803
      py      :     0.015320
 57 H s       :     0.801710  s :     0.801710
      pz      :     0.017944  p :     0.068904
      px      :     0.018257
      py      :     0.032703
 58 H s       :     0.797037  s :     0.797037
      pz      :     0.018921  p :     0.073012
      px      :     0.031447
      py      :     0.022645
 59 H s       :     0.798870  s :     0.798870
      pz      :     0.029854  p :     0.065970
      px      :     0.019175
      py      :     0.016941
 60 C s       :     2.766671  s :     2.766671
      pz      :     1.012889  p :     3.022123
      px      :     1.000857
      py      :     1.008376
      dz2     :     0.072759  d :     0.431855
      dxz     :     0.068143
      dyz     :     0.107574
      dx2y2   :     0.105794
      dxy     :     0.077584
      f0      :     0.004995  f :     0.048946
      f+1     :     0.004645
      f-1     :     0.010308
      f+2     :     0.007500
      f-2     :     0.005548
      f+3     :     0.009821
      f-3     :     0.006127
 61 C s       :     2.765574  s :     2.765574
      pz      :     1.007543  p :     3.020195
      px      :     1.009985
      py      :     1.002667
      dz2     :     0.108510  d :     0.430931
      dxz     :     0.059592
      dyz     :     0.075714
      dx2y2   :     0.079854
      dxy     :     0.107261
      f0      :     0.005217  f :     0.049700
      f+1     :     0.007075
      f-1     :     0.006893
      f+2     :     0.009828
      f-2     :     0.005267
      f+3     :     0.006314
      f-3     :     0.009106
 62 C s       :     2.761280  s :     2.761280
      pz      :     1.019075  p :     3.028572
      px      :     1.012707
      py      :     0.996789
      dz2     :     0.060879  d :     0.419772
      dxz     :     0.085504
      dyz     :     0.097562
      dx2y2   :     0.071625
      dxy     :     0.104203
      f0      :     0.007157  f :     0.047555
      f+1     :     0.005918
      f-1     :     0.005865
      f+2     :     0.006086
      f-2     :     0.007283
      f+3     :     0.007417
      f-3     :     0.007828
 63 C s       :     2.772627  s :     2.772627
      pz      :     1.028279  p :     3.032314
      px      :     1.000361
      py      :     1.003674
      dz2     :     0.099112  d :     0.412369
      dxz     :     0.042812
      dyz     :     0.073979
      dx2y2   :     0.110735
      dxy     :     0.085731
      f0      :     0.007013  f :     0.046995
      f+1     :     0.002998
      f-1     :     0.005418
      f+2     :     0.007452
      f-2     :     0.008456
      f+3     :     0.007414
      f-3     :     0.008244
 64 C s       :     2.787500  s :     2.787500
      pz      :     1.014364  p :     3.021496
      px      :     1.010708
      py      :     0.996423
      dz2     :     0.066548  d :     0.404994
      dxz     :     0.077232
      dyz     :     0.088936
      dx2y2   :     0.072616
      dxy     :     0.099663
      f0      :     0.004638  f :     0.045589
      f+1     :     0.007338
      f-1     :     0.005667
      f+2     :     0.004643
      f-2     :     0.008106
      f+3     :     0.007375
      f-3     :     0.007822
 65 H s       :     0.799728  s :     0.799728
      pz      :     0.032383  p :     0.071463
      px      :     0.016534
      py      :     0.022546
 66 H s       :     0.804285  s :     0.804285
      pz      :     0.017170  p :     0.064778
      px      :     0.032863
      py      :     0.014745
 67 H s       :     0.804713  s :     0.804713
      pz      :     0.015393  p :     0.067260
      px      :     0.029663
      py      :     0.022204
 68 H s       :     0.797150  s :     0.797150
      pz      :     0.032974  p :     0.066347
      px      :     0.017075
      py      :     0.016298
 69 H s       :     0.801577  s :     0.801577
      pz      :     0.021357  p :     0.067105
      px      :     0.019220
      py      :     0.026529
 70 H s       :     0.801759  s :     0.801759
      pz      :     0.024292  p :     0.074106
      px      :     0.028349
      py      :     0.021464
 71 H s       :     0.801573  s :     0.801573
      pz      :     0.040067  p :     0.076610
      px      :     0.018106
      py      :     0.018437
 72 H s       :     0.797005  s :     0.797005
      pz      :     0.014898  p :     0.059374
      px      :     0.032133
      py      :     0.012343
 73 H s       :     0.802581  s :     0.802581
      pz      :     0.030589  p :     0.064834
      px      :     0.016869
      py      :     0.017376
 74 H s       :     0.806834  s :     0.806834
      pz      :     0.018042  p :     0.060717
      px      :     0.019847
      py      :     0.022827
 75 C s       :     2.765737  s :     2.765737
      pz      :     0.981569  p :     3.035807
      px      :     1.027130
      py      :     1.027108
      dz2     :     0.097583  d :     0.427350
      dxz     :     0.088709
      dyz     :     0.085770
      dx2y2   :     0.093126
      dxy     :     0.062162
      f0      :     0.008205  f :     0.049871
      f+1     :     0.007087
      f-1     :     0.008681
      f+2     :     0.006615
      f-2     :     0.006493
      f+3     :     0.007367
      f-3     :     0.005423
 76 C s       :     2.784461  s :     2.784461
      pz      :     0.982883  p :     3.025022
      px      :     1.021607
      py      :     1.020532
      dz2     :     0.095260  d :     0.413630
      dxz     :     0.080878
      dyz     :     0.090571
      dx2y2   :     0.099125
      dxy     :     0.047796
      f0      :     0.006962  f :     0.045229
      f+1     :     0.007846
      f-1     :     0.008078
      f+2     :     0.006529
      f-2     :     0.005476
      f+3     :     0.005898
      f-3     :     0.004439
 77 C s       :     2.767438  s :     2.767438
      pz      :     1.007337  p :     3.028678
      px      :     1.013238
      py      :     1.008103
      dz2     :     0.065739  d :     0.424273
      dxz     :     0.089191
      dyz     :     0.104802
      dx2y2   :     0.071585
      dxy     :     0.092955
      f0      :     0.009041  f :     0.050498
      f+1     :     0.006091
      f-1     :     0.007731
      f+2     :     0.005782
      f-2     :     0.008205
      f+3     :     0.005264
      f-3     :     0.008384
 78 C s       :     2.785758  s :     2.785758
      pz      :     0.983716  p :     3.019004
      px      :     1.020952
      py      :     1.014336
      dz2     :     0.118592  d :     0.400776
      dxz     :     0.066227
      dyz     :     0.085813
      dx2y2   :     0.089415
      dxy     :     0.040728
      f0      :     0.006864  f :     0.044466
      f+1     :     0.007944
      f-1     :     0.008519
      f+2     :     0.005790
      f-2     :     0.007725
      f+3     :     0.005487
      f-3     :     0.002136
 79 C s       :     2.781728  s :     2.781728
      pz      :     0.982359  p :     3.018154
      px      :     1.017765
      py      :     1.018030
      dz2     :     0.061468  d :     0.416784
      dxz     :     0.094998
      dyz     :     0.102642
      dx2y2   :     0.078630
      dxy     :     0.079046
      f0      :     0.008081  f :     0.048125
      f+1     :     0.006065
      f-1     :     0.007574
      f+2     :     0.004478
      f-2     :     0.007608
      f+3     :     0.004932
      f-3     :     0.009389
 80 H s       :     0.793623  s :     0.793623
      pz      :     0.016967  p :     0.066674
      px      :     0.019299
      py      :     0.030408
 81 H s       :     0.803232  s :     0.803232
      pz      :     0.019800  p :     0.072007
      px      :     0.035495
      py      :     0.016712
 82 H s       :     0.806535  s :     0.806535
      pz      :     0.015976  p :     0.064915
      px      :     0.033997
      py      :     0.014942
 83 H s       :     0.803617  s :     0.803617
      pz      :     0.017222  p :     0.065972
      px      :     0.016237
      py      :     0.032513
 84 H s       :     0.795469  s :     0.795469
      pz      :     0.023008  p :     0.066428
      px      :     0.019835
      py      :     0.023585
 85 H s       :     0.797133  s :     0.797133
      pz      :     0.017510  p :     0.067053
      px      :     0.028898
      py      :     0.020645
 86 H s       :     0.806151  s :     0.806151
      pz      :     0.014869  p :     0.068930
      px      :     0.017802
      py      :     0.036259
 87 H s       :     0.798819  s :     0.798819
      pz      :     0.014845  p :     0.065439
      px      :     0.036161
      py      :     0.014433
 88 H s       :     0.802598  s :     0.802598
      pz      :     0.022881  p :     0.063038
      px      :     0.019321
      py      :     0.020835
 89 H s       :     0.802561  s :     0.802561
      pz      :     0.017833  p :     0.063098
      px      :     0.027668
      py      :     0.017597


                      *****************************
                      * 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      6.2050     6.0000    -0.2050     3.9535     3.6325     0.3210
  1 C      6.2405     6.0000    -0.2405     3.9998     3.6755     0.3242
  2 C      6.1684     6.0000    -0.1684     3.9737     3.6697     0.3041
  3 C      6.2476     6.0000    -0.2476     3.9862     3.6751     0.3111
  4 C      6.2212     6.0000    -0.2212     3.9955     3.6788     0.3166
  5 H      0.8892     1.0000     0.1108     0.9752     0.9231     0.0521
  6 H      0.9110     1.0000     0.0890     0.9969     0.9394     0.0574
  7 H      0.8904     1.0000     0.1096     0.9772     0.9241     0.0531
  8 H      0.8856     1.0000     0.1144     0.9781     0.9277     0.0504
  9 H      0.8920     1.0000     0.1080     0.9810     0.9328     0.0482
 10 H      0.8954     1.0000     0.1046     0.9835     0.9359     0.0476
 11 H      0.8922     1.0000     0.1078     0.9763     0.9249     0.0514
 12 H      0.8926     1.0000     0.1074     0.9715     0.9201     0.0514
 13 H      0.8823     1.0000     0.1177     0.9761     0.9275     0.0486
 14 H      0.8909     1.0000     0.1091     0.9765     0.9257     0.0507
 15 C      6.1984     6.0000    -0.1984     3.9957     3.6713     0.3244
 16 C      6.2366     6.0000    -0.2366     4.0033     3.6830     0.3203
 17 C      6.2613     6.0000    -0.2613     3.9948     3.6800     0.3148
 18 C      6.1884     6.0000    -0.1884     3.9761     3.6601     0.3160
 19 C      6.2447     6.0000    -0.2447     4.0183     3.6909     0.3275
 20 H      0.8894     1.0000     0.1106     0.9797     0.9289     0.0507
 21 H      0.8726     1.0000     0.1274     0.9775     0.9259     0.0516
 22 H      0.8977     1.0000     0.1023     0.9814     0.9279     0.0535
 23 H      0.8859     1.0000     0.1141     0.9739     0.9219     0.0520
 24 H      0.8900     1.0000     0.1100     0.9819     0.9331     0.0488
 25 H      0.8888     1.0000     0.1112     0.9711     0.9217     0.0494
 26 H      0.8739     1.0000     0.1261     0.9742     0.9261     0.0481
 27 H      0.8962     1.0000     0.1038     0.9758     0.9236     0.0522
 28 H      0.8940     1.0000     0.1060     0.9840     0.9291     0.0549
 29 H      0.8818     1.0000     0.1182     0.9751     0.9256     0.0494
 30 C      6.1966     6.0000    -0.1966     3.9673     3.6508     0.3165
 31 C      6.2395     6.0000    -0.2395     3.9986     3.6794     0.3192
 32 C      6.2404     6.0000    -0.2404     4.0081     3.6903     0.3178
 33 C      6.1254     6.0000    -0.1254     3.9672     3.6532     0.3140
 34 C      6.2548     6.0000    -0.2548     4.0084     3.6887     0.3197
 35 H      0.8922     1.0000     0.1078     0.9777     0.9281     0.0496
 36 H      0.8952     1.0000     0.1048     0.9771     0.9258     0.0513
 37 H      0.8958     1.0000     0.1042     0.9824     0.9312     0.0512
 38 H      0.8778     1.0000     0.1222     0.9774     0.9280     0.0494
 39 H      0.8904     1.0000     0.1096     0.9694     0.9155     0.0539
 40 H      0.8813     1.0000     0.1187     0.9762     0.9253     0.0510
 41 H      0.9571     1.0000     0.0429     1.0244     0.9660     0.0584
 42 H      0.8829     1.0000     0.1171     0.9771     0.9276     0.0496
 43 H      0.8914     1.0000     0.1086     0.9742     0.9211     0.0530
 44 H      0.8860     1.0000     0.1140     0.9787     0.9270     0.0517
 45 C      6.2456     6.0000    -0.2456     3.9971     3.6774     0.3197
 46 C      6.1812     6.0000    -0.1812     3.9788     3.6637     0.3152
 47 C      6.2347     6.0000    -0.2347     3.9922     3.6720     0.3202
 48 C      6.2233     6.0000    -0.2233     3.9795     3.6669     0.3126
 49 C      6.1922     6.0000    -0.1922     3.9521     3.6437     0.3084
 50 H      0.8828     1.0000     0.1172     0.9778     0.9288     0.0490
 51 H      0.8946     1.0000     0.1054     0.9783     0.9253     0.0531
 52 H      0.8876     1.0000     0.1124     0.9833     0.9355     0.0477
 53 H      0.8955     1.0000     0.1045     0.9808     0.9251     0.0557
 54 H      0.8955     1.0000     0.1045     0.9781     0.9272     0.0509
 55 H      0.8788     1.0000     0.1212     0.9748     0.9230     0.0518
 56 H      0.8903     1.0000     0.1097     0.9783     0.9283     0.0500
 57 H      0.8903     1.0000     0.1097     0.9825     0.9333     0.0492
 58 H      0.9181     1.0000     0.0819     1.0005     0.9498     0.0507
 59 H      0.8903     1.0000     0.1097     0.9794     0.9291     0.0503
 60 C      6.1771     6.0000    -0.1771     3.9493     3.6386     0.3106
 61 C      6.2414     6.0000    -0.2414     3.9963     3.6853     0.3111
 62 C      6.1879     6.0000    -0.1879     3.9991     3.6896     0.3095
 63 C      6.2064     6.0000    -0.2064     3.9629     3.6472     0.3157
 64 C      6.2517     6.0000    -0.2517     3.9966     3.6717     0.3248
 65 H      0.8990     1.0000     0.1010     0.9810     0.9314     0.0497
 66 H      0.8898     1.0000     0.1102     0.9767     0.9257     0.0510
 67 H      0.8856     1.0000     0.1144     0.9794     0.9300     0.0495
 68 H      0.8977     1.0000     0.1023     0.9760     0.9242     0.0518
 69 H      0.8845     1.0000     0.1155     0.9761     0.9267     0.0495
 70 H      0.8968     1.0000     0.1032     0.9819     0.9334     0.0486
 71 H      0.8837     1.0000     0.1163     0.9803     0.9335     0.0468
 72 H      0.9049     1.0000     0.0951     0.9864     0.9306     0.0558
 73 H      0.8797     1.0000     0.1203     0.9767     0.9267     0.0500
 74 H      0.9085     1.0000     0.0915     0.9886     0.9332     0.0554
 75 C      6.1562     6.0000    -0.1562     3.8972     3.5889     0.3083
 76 C      6.3020     6.0000    -0.3020     3.9810     3.6544     0.3265
 77 C      6.1465     6.0000    -0.1465     3.9681     3.6631     0.3050
 78 C      6.2342     6.0000    -0.2342     4.0000     3.6820     0.3181
 79 C      6.2346     6.0000    -0.2346     3.9906     3.6719     0.3187
 80 H      0.8888     1.0000     0.1112     0.9766     0.9259     0.0507
 81 H      0.9213     1.0000     0.0787     1.0142     0.9617     0.0525
 82 H      0.8883     1.0000     0.1117     0.9756     0.9235     0.0521
 83 H      0.8771     1.0000     0.1229     0.9678     0.9167     0.0511
 84 H      0.8928     1.0000     0.1072     0.9840     0.9344     0.0496
 85 H      0.8928     1.0000     0.1072     0.9818     0.9326     0.0491
 86 H      0.8835     1.0000     0.1165     0.9793     0.9301     0.0492
 87 H      0.8972     1.0000     0.1028     0.9796     0.9275     0.0520
 88 H      0.8894     1.0000     0.1106     0.9787     0.9275     0.0512
 89 H      0.8892     1.0000     0.1108     0.9754     0.9242     0.0512

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9125 B(  0-C ,  4-C ) :   0.9118 B(  0-C ,  5-H ) :   0.9422 
B(  0-C ,  6-H ) :   0.9217 B(  1-C ,  2-C ) :   0.9155 B(  1-C ,  7-H ) :   0.9350 
B(  1-C ,  8-H ) :   0.9360 B(  2-C ,  3-C ) :   0.9236 B(  2-C ,  9-H ) :   0.9433 
B(  2-C , 10-H ) :   0.9428 B(  3-C ,  4-C ) :   0.9188 B(  3-C , 11-H ) :   0.9375 
B(  3-C , 12-H ) :   0.9412 B(  4-C , 13-H ) :   0.9379 B(  4-C , 14-H ) :   0.9416 
B( 15-C , 16-C ) :   0.9169 B( 15-C , 19-C ) :   0.9040 B( 15-C , 20-H ) :   0.9498 
B( 15-C , 21-H ) :   0.9147 B( 16-C , 17-C ) :   0.9232 B( 16-C , 22-H ) :   0.9276 
B( 16-C , 23-H ) :   0.9426 B( 17-C , 18-C ) :   0.9027 B( 17-C , 24-H ) :   0.9496 
B( 17-C , 25-H ) :   0.9422 B( 18-C , 19-C ) :   0.9277 B( 18-C , 26-H ) :   0.9401 
B( 18-C , 27-H ) :   0.9392 B( 19-C , 28-H ) :   0.9338 B( 19-C , 29-H ) :   0.9426 
B( 30-C , 31-C ) :   0.9096 B( 30-C , 34-C ) :   0.9105 B( 30-C , 35-H ) :   0.9323 
B( 30-C , 36-H ) :   0.9477 B( 31-C , 32-C ) :   0.9156 B( 31-C , 37-H ) :   0.9462 
B( 31-C , 38-H ) :   0.9318 B( 32-C , 33-C ) :   0.9211 B( 32-C , 39-H ) :   0.9409 
B( 32-C , 40-H ) :   0.9333 B( 33-C , 34-C ) :   0.9207 B( 33-C , 41-H ) :   0.9386 
B( 33-C , 42-H ) :   0.9226 B( 34-C , 43-H ) :   0.9489 B( 34-C , 44-H ) :   0.9268 
B( 45-C , 46-C ) :   0.9252 B( 45-C , 49-C ) :   0.9013 B( 45-C , 50-H ) :   0.9378 
B( 45-C , 51-H ) :   0.9400 B( 46-C , 47-C ) :   0.9228 B( 46-C , 52-H ) :   0.9450 
B( 46-C , 53-H ) :   0.9225 B( 47-C , 48-C ) :   0.9045 B( 47-C , 54-H ) :   0.9493 
B( 47-C , 55-H ) :   0.9285 B( 48-C , 49-C ) :   0.9071 B( 48-C , 56-H ) :   0.9489 
B( 48-C , 57-H ) :   0.9398 B( 49-C , 58-H ) :   0.9534 B( 49-C , 59-H ) :   0.9325 
B( 60-C , 61-C ) :   0.9049 B( 60-C , 64-C ) :   0.9123 B( 60-C , 65-H ) :   0.9542 
B( 60-C , 66-H ) :   0.9332 B( 61-C , 62-C ) :   0.9264 B( 61-C , 67-H ) :   0.9375 
B( 61-C , 68-H ) :   0.9487 B( 62-C , 63-C ) :   0.9107 B( 62-C , 69-H ) :   0.9352 
B( 62-C , 70-H ) :   0.9497 B( 63-C , 64-C ) :   0.9028 B( 63-C , 71-H ) :   0.9470 
B( 63-C , 72-H ) :   0.9336 B( 64-C , 73-H ) :   0.9342 B( 64-C , 74-H ) :   0.9402 
B( 75-C , 76-C ) :   0.8849 B( 75-C , 79-C ) :   0.8999 B( 75-C , 80-H ) :   0.9443 
B( 75-C , 81-H ) :   0.9441 B( 76-C , 77-C ) :   0.9088 B( 76-C , 82-H ) :   0.9353 
B( 76-C , 83-H ) :   0.9400 B( 77-C , 78-C ) :   0.9260 B( 77-C , 84-H ) :   0.9312 
B( 77-C , 85-H ) :   0.9463 B( 78-C , 79-C ) :   0.9151 B( 78-C , 86-H ) :   0.9354 
B( 78-C , 87-H ) :   0.9444 B( 79-C , 88-H ) :   0.9379 B( 79-C , 89-H ) :   0.9443 



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

Total time                : 1798.925 sec
Integral trafo            :   18.673 sec (  1.0%)
FC preparation            :   40.310 sec (  2.2%)
I/O of integrals          :    0.574 sec (  0.0%)
K(i,j) Operators          :  100.899 sec (  5.6%)
T(i,j) pair energies      :    9.039 sec (  0.5%)
V-calculation             :    0.142 sec (  0.0%)
V**(-1/2)                 :    1.224 sec (  0.1%)
Gamma(ia|P)               :   92.863 sec (  5.2%)
Gamma-Trafo               :    6.743 sec (  0.4%)
D(virtual)                :    2.740 sec (  0.2%)
D(internal)               :  279.499 sec ( 15.5%)
W(virtual)                :    5.474 sec (  0.3%)
W(internal)               :  542.493 sec ( 30.2%)
L(virtual)                :   93.335 sec (  5.2%)
L(internal)               :    3.334 sec (  0.2%)
G(D)                      :   23.159 sec (  1.3%)
G(Z)                      :   24.144 sec (  1.3%)
Z-Vector Solution         :   65.917 sec (  3.7%)
3-Index Derivative        :  125.623 sec (  7.0%)
2-Index Derivative        :    1.201 sec (  0.1%)
Separable Gradient (RIJ)  :   25.086 sec (  1.4%)
Separable Gradient (COSX) :  185.470 sec ( 10.3%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.271771278 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.01337638  -0.01199021  -0.00086777
  1:  -0.01438614  -0.00125326   0.01587622
  2:   0.04828700  -0.02448820   0.00201095
  3:  -0.03233152   0.00150118  -0.02002531
  4:   0.01705548   0.01050882  -0.02378278
  5:   0.00091033   0.01019780   0.01490199
  6:  -0.00848130   0.00727582  -0.01258998
  7:   0.00522202  -0.00695345  -0.02260808
  8:  -0.00008817   0.00702395   0.00496254
  9:  -0.01081117   0.00891836   0.02799597
 10:   0.00237930   0.03841872  -0.01363966
 11:  -0.00600380  -0.00945337   0.01162281
 12:   0.01490013  -0.00588183  -0.00789119
 13:  -0.00637785  -0.01605859   0.02554507
 14:   0.00191822  -0.00737587  -0.00100060
 15:   0.00162379  -0.01770656   0.01578967
 16:  -0.01565911   0.04107527  -0.00112442
 17:   0.00307306  -0.03446710   0.00008668
 18:  -0.02051807   0.00174585  -0.05436302
 19:   0.04923815   0.02043473   0.02990195
 20:   0.00401154  -0.00932697  -0.02354141
 21:  -0.01366991  -0.01457508   0.01638925
 22:   0.01594225  -0.01439646   0.00004178
 23:   0.00258220  -0.00467484   0.00378701
 24:  -0.01699861   0.03236469   0.03025289
 25:  -0.01405551  -0.00464758  -0.00854771
 26:   0.00137092   0.00145679   0.01244755
 27:   0.00118637   0.00429227   0.01259736
 28:  -0.00595594   0.00531927  -0.02174360
 29:   0.00722898  -0.00568983  -0.01172227
 30:   0.01285890   0.00658992   0.01295456
 31:  -0.01542551  -0.00209182  -0.03563646
 32:   0.01780007  -0.01079918   0.03942024
 33:   0.00241548  -0.02730225  -0.01463217
 34:  -0.00721307  -0.02916819  -0.02047221
 35:   0.00945364   0.01730416   0.00304608
 36:   0.00135004   0.00513615  -0.01101380
 37:   0.00242095  -0.00550594   0.00562081
 38:  -0.00565001   0.00360491   0.00348356
 39:  -0.00691104   0.01286464  -0.00746225
 40:  -0.01059119  -0.00069692  -0.00263679
 41:   0.00349245   0.02708289  -0.00186096
 42:   0.00085052   0.00735307   0.00812988
 43:  -0.01077613  -0.00097178   0.00405890
 44:   0.00796936  -0.00218685   0.01586225
 45:  -0.03049913  -0.01312975   0.00961912
 46:   0.06591901   0.03855743  -0.01856229
 47:  -0.00867081   0.01016758  -0.00235337
 48:   0.00708054   0.00716111   0.02426881
 49:   0.02582856  -0.00878453  -0.00494187
 50:   0.01496994   0.00519615  -0.00713410
 51:   0.00773060   0.01206470   0.00167698
 52:  -0.00295162  -0.01900607   0.02071205
 53:  -0.03897934  -0.02114550   0.00207893
 54:  -0.01025776   0.00336579   0.00865522
 55:  -0.00142688  -0.01923456  -0.01349404
 56:  -0.01126505   0.00313727  -0.00162320
 57:   0.00414406   0.01531150  -0.00445998
 58:  -0.02533698  -0.01477353  -0.01175589
 59:   0.00250160   0.00246828  -0.00307733
 60:   0.01956464   0.00643195  -0.01836115
 61:  -0.01593895   0.00087674   0.00770874
 62:   0.01834544   0.00790380  -0.00447159
 63:  -0.01841302   0.01562056   0.04486010
 64:  -0.00338475   0.00909704   0.02320059
 65:   0.00261814   0.02482801   0.01586629
 66:  -0.00363507   0.00259553  -0.00691009
 67:   0.00911863  -0.00175554  -0.00593823
 68:  -0.01120915  -0.01520169   0.00419531
 69:   0.00242421   0.00016727  -0.01421382
 70:  -0.02636936  -0.02043768   0.02196323
 71:  -0.00750153  -0.01711620  -0.04479979
 72:   0.02697061  -0.00044404  -0.01378314
 73:  -0.00166665  -0.00061899   0.00469264
 74:   0.01241477  -0.01357414  -0.01416506
 75:  -0.00922761   0.03330730   0.03483777
 76:   0.01911843   0.01870401  -0.01021853
 77:   0.02276274  -0.00423389  -0.01960788
 78:  -0.02001682   0.01317285  -0.02951949
 79:  -0.02532102  -0.03214748   0.00865000
 80:   0.01125992   0.01101682  -0.00231019
 81:   0.01979911   0.00480888  -0.00526881
 82:  -0.00351955  -0.00828085  -0.00106333
 83:  -0.00136043  -0.00008047  -0.00604483
 84:  -0.00617759   0.00224435   0.01363663
 85:  -0.00529290  -0.00335136   0.01475480
 86:   0.00306560  -0.01107531   0.00543731
 87:  -0.00028308  -0.01304680  -0.01206326
 88:  -0.01261329  -0.00433378   0.00814964
 89:   0.00550038  -0.00857646   0.00181365

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.268742
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1573.1 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.271771278457
-------------------------   --------------------


                            ***************************************
                            *     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  = (32.755008, 45.209322 33.319531)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.60832      -0.20798      -0.37402
Nuclear contribution   :      0.73907       0.24904       0.42577
                        -----------------------------------------
Total Dipole Moment    :      0.13075       0.04105       0.05175
                        -----------------------------------------
Magnitude (a.u.)       :      0.14649
Magnitude (Debye)      :      0.37234



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003651     0.002316     0.001963 
Rotational constants in MHz :   109.465267    69.432335    58.845704 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.082281     0.101627    -0.066029 
x,y,z [Debye]:    -0.209140     0.258316    -0.167834 

 

                         *** 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  = (32.755008, 45.209322 33.319531)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.60678      -0.20799      -0.37439
Nuclear contribution   :      0.73907       0.24904       0.42577
                        -----------------------------------------
Total Dipole Moment    :      0.13229       0.04105       0.05138
                        -----------------------------------------
Magnitude (a.u.)       :      0.14774
Magnitude (Debye)      :      0.37551



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003651     0.002316     0.001963 
Rotational constants in MHz :   109.465267    69.432335    58.845704 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.083797     0.102019    -0.066303 
x,y,z [Debye]:    -0.212995     0.259311    -0.168529 

 

                           *** 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  = (32.755008, 45.209322 33.319531)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.61288      -0.20295      -0.38305
Nuclear contribution   :      0.73907       0.24904       0.42577
                        -----------------------------------------
Total Dipole Moment    :      0.12619       0.04608       0.04272
                        -----------------------------------------
Magnitude (a.u.)       :      0.14097
Magnitude (Debye)      :      0.35833



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003651     0.002316     0.001963 
Rotational constants in MHz :   109.465267    69.432335    58.845704 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.081900     0.091016    -0.069874 
x,y,z [Debye]:    -0.208173     0.231343    -0.177604 

 

Timings for individual modules:

Sum of individual times         ...     2059.903 sec (=  34.332 min)
GTO integral calculation        ...        8.366 sec (=   0.139 min)   0.4 %
SCF iterations                  ...      249.268 sec (=   4.154 min)  12.1 %
MP2 module                      ...     1802.270 sec (=  30.038 min)  87.5 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 26 seconds 437 msec
