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

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



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


                         Program Version 5.0.3 -  RELEASE  -


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


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


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

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

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


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

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

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

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

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


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

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


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

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  20.2  13.14  22.1  #1
| 14>   C  18.92  13.42  21.21  #2
| 15>   C  17.74  12.86  22.08  #3
| 16>   C  18.19  13.09  23.54  #4
| 17>   C  19.76  12.97  23.53  #5
| 18>   H  20.86  14.04  22.02  #6
| 19>   H  20.76  12.3  21.72  #7
| 20>   H  19.12  12.79  20.28  #8
| 21>   H  18.65  14.48  20.99  #9
| 22>   H  17.57  11.78  21.88  #10
| 23>   H  16.76  13.37  21.86  #11
| 24>   H  17.68  12.31  24.14  #12
| 25>   H  17.85  14.11  23.86  #13
| 26>   H  20.11  11.97  23.89  #14
| 27>   H  20.08  13.72  24.18  #15
| 28>   C  16.02  13.65  27.04  #16
| 29>   C  15  14.83  26.69  #17
| 30>   C  14.88  15.68  27.93  #18
| 31>   C  15.51  14.9  29.08  #19
| 32>   C  16.28  13.73  28.51  #20
| 33>   H  16.92  13.82  26.46  #21
| 34>   H  15.62  12.61  26.94  #22
| 35>   H  14.07  14.43  26.51  #23
| 36>   H  15.26  15.36  25.75  #24
| 37>   H  13.78  15.65  28.07  #25
| 38>   H  15.15  16.71  27.79  #26
| 39>   H  14.71  14.5  29.68  #27
| 40>   H  16.15  15.55  29.67  #28
| 41>   H  16.04  12.82  29.03  #29
| 42>   H  17.29  13.94  28.54  #30
| 43>   C  20.28  9.79  19.17  #31
| 44>   C  18.92  9.77  19.91  #32
| 45>   C  17.98  9.98  18.75  #33
| 46>   C  18.69  10.66  17.6  #34
| 47>   C  20.17  10.55  17.88  #35
| 48>   H  20.56  8.79  18.91  #36
| 49>   H  21  10.31  19.78  #37
| 50>   H  18.88  10.54  20.7  #38
| 51>   H  18.71  8.81  20.23  #39
| 52>   H  17.08  10.54  19.01  #40
| 53>   H  17.75  9.04  18.29  #41
| 54>   H  18.32  11.77  17.51  #42
| 55>   H  18.48  10.17  16.73  #43
| 56>   H  20.62  11.53  18  #44
| 57>   H  20.76  10  17.16  #45
| 58>   C  25.84  12.56  23.01  #46
| 59>   C  25.34  11.7  21.83  #47
| 60>   C  23.82  11.47  22.12  #48
| 61>   C  23.6  11.8  23.58  #49
| 62>   C  24.72  12.68  24.07  #50
| 63>   H  26.16  13.52  22.65  #51
| 64>   H  26.73  12.09  23.3  #52
| 65>   H  25.82  10.75  21.79  #53
| 66>   H  25.53  12.19  20.87  #54
| 67>   H  23.47  10.47  21.8  #55
| 68>   H  23.33  12.24  21.46  #56
| 69>   H  23.53  10.96  24.24  #57
| 70>   H  22.71  12.37  23.82  #58
| 71>   H  25.04  12.31  25.02  #59
| 72>   H  24.35  13.72  24.17  #60
| 73>   C  21.95  13.71  26.99  #61
| 74>   C  21.05  12.48  27  #62
| 75>   C  19.61  12.94  27.06  #63
| 76>   C  19.65  14.36  27.59  #64
| 77>   C  21.02  14.95  27.36  #65
| 78>   H  22.43  13.82  26.01  #66
| 79>   H  22.67  13.51  27.75  #67
| 80>   H  21.38  11.88  27.88  #68
| 81>   H  21.18  11.86  26.09  #69
| 82>   H  18.77  12.32  27.51  #70
| 83>   H  19.28  13.08  25.99  #71
| 84>   H  19.36  14.48  28.7  #72
| 85>   H  19.01  14.95  27  #73
| 86>   H  21.39  15.5  28.19  #74
| 87>   H  20.93  15.58  26.49  #75
| 88>   C  13.85  12.44  19.44  #76
| 89>   C  14.79  12.47  20.65  #77
| 90>   C  15  11.06  21.11  #78
| 91>   C  14.37  10.11  20.12  #79
| 92>   C  13.39  10.99  19.36  #80
| 93>   H  14.34  12.77  18.56  #81
| 94>   H  12.92  13.12  19.66  #82
| 95>   H  14.61  13.23  21.5  #83
| 96>   H  15.72  12.87  20.22  #84
| 97>   H  14.61  10.93  22.15  #85
| 98>   H  16.07  10.76  21.18  #86
| 99>   H  13.97  9.22  20.54  #87
|100>   H  15.15  9.72  19.47  #88
|101>   H  12.33  10.87  19.68  #89
|102>   H  13.23  10.62  18.32  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     20.200000   13.140000   22.100000
  C     18.920000   13.420000   21.210000
  C     17.740000   12.860000   22.080000
  C     18.190000   13.090000   23.540000
  C     19.760000   12.970000   23.530000
  H     20.860000   14.040000   22.020000
  H     20.760000   12.300000   21.720000
  H     19.120000   12.790000   20.280000
  H     18.650000   14.480000   20.990000
  H     17.570000   11.780000   21.880000
  H     16.760000   13.370000   21.860000
  H     17.680000   12.310000   24.140000
  H     17.850000   14.110000   23.860000
  H     20.110000   11.970000   23.890000
  H     20.080000   13.720000   24.180000
  C     16.020000   13.650000   27.040000
  C     15.000000   14.830000   26.690000
  C     14.880000   15.680000   27.930000
  C     15.510000   14.900000   29.080000
  C     16.280000   13.730000   28.510000
  H     16.920000   13.820000   26.460000
  H     15.620000   12.610000   26.940000
  H     14.070000   14.430000   26.510000
  H     15.260000   15.360000   25.750000
  H     13.780000   15.650000   28.070000
  H     15.150000   16.710000   27.790000
  H     14.710000   14.500000   29.680000
  H     16.150000   15.550000   29.670000
  H     16.040000   12.820000   29.030000
  H     17.290000   13.940000   28.540000
  C     20.280000    9.790000   19.170000
  C     18.920000    9.770000   19.910000
  C     17.980000    9.980000   18.750000
  C     18.690000   10.660000   17.600000
  C     20.170000   10.550000   17.880000
  H     20.560000    8.790000   18.910000
  H     21.000000   10.310000   19.780000
  H     18.880000   10.540000   20.700000
  H     18.710000    8.810000   20.230000
  H     17.080000   10.540000   19.010000
  H     17.750000    9.040000   18.290000
  H     18.320000   11.770000   17.510000
  H     18.480000   10.170000   16.730000
  H     20.620000   11.530000   18.000000
  H     20.760000   10.000000   17.160000
  C     25.840000   12.560000   23.010000
  C     25.340000   11.700000   21.830000
  C     23.820000   11.470000   22.120000
  C     23.600000   11.800000   23.580000
  C     24.720000   12.680000   24.070000
  H     26.160000   13.520000   22.650000
  H     26.730000   12.090000   23.300000
  H     25.820000   10.750000   21.790000
  H     25.530000   12.190000   20.870000
  H     23.470000   10.470000   21.800000
  H     23.330000   12.240000   21.460000
  H     23.530000   10.960000   24.240000
  H     22.710000   12.370000   23.820000
  H     25.040000   12.310000   25.020000
  H     24.350000   13.720000   24.170000
  C     21.950000   13.710000   26.990000
  C     21.050000   12.480000   27.000000
  C     19.610000   12.940000   27.060000
  C     19.650000   14.360000   27.590000
  C     21.020000   14.950000   27.360000
  H     22.430000   13.820000   26.010000
  H     22.670000   13.510000   27.750000
  H     21.380000   11.880000   27.880000
  H     21.180000   11.860000   26.090000
  H     18.770000   12.320000   27.510000
  H     19.280000   13.080000   25.990000
  H     19.360000   14.480000   28.700000
  H     19.010000   14.950000   27.000000
  H     21.390000   15.500000   28.190000
  H     20.930000   15.580000   26.490000
  C     13.850000   12.440000   19.440000
  C     14.790000   12.470000   20.650000
  C     15.000000   11.060000   21.110000
  C     14.370000   10.110000   20.120000
  C     13.390000   10.990000   19.360000
  H     14.340000   12.770000   18.560000
  H     12.920000   13.120000   19.660000
  H     14.610000   13.230000   21.500000
  H     15.720000   12.870000   20.220000
  H     14.610000   10.930000   22.150000
  H     16.070000   10.760000   21.180000
  H     13.970000    9.220000   20.540000
  H     15.150000    9.720000   19.470000
  H     12.330000   10.870000   19.680000
  H     13.230000   10.620000   18.320000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   38.172468   24.831001   41.762948
   1 C     6.0000    0    12.011   35.753618   25.360125   40.081091
   2 C     6.0000    0    12.011   33.523742   24.301878   41.725153
   3 C     6.0000    0    12.011   34.374118   24.736515   44.484153
   4 C     6.0000    0    12.011   37.340988   24.509748   44.465256
   5 H     1.0000    0     1.008   39.419687   26.531755   41.611769
   6 H     1.0000    0     1.008   39.230715   23.243631   41.044852
   7 H     1.0000    0     1.008   36.131564   24.169597   38.323646
   8 H     1.0000    0     1.008   35.243392   27.363234   39.665352
   9 H     1.0000    0     1.008   33.202488   22.260974   41.347208
  10 H     1.0000    0     1.008   31.671810   25.265638   41.309413
  11 H     1.0000    0     1.008   33.410358   23.262529   45.617989
  12 H     1.0000    0     1.008   33.731611   26.664036   45.088866
  13 H     1.0000    0     1.008   38.002393   22.620022   45.145557
  14 H     1.0000    0     1.008   37.945701   25.927043   45.693578
  15 C     6.0000    0    12.011   30.273413   25.794762   51.098195
  16 C     6.0000    0    12.011   28.345892   28.024639   50.436791
  17 C     6.0000    0    12.011   28.119125   29.630906   52.780051
  18 C     6.0000    0    12.011   29.309652   28.156919   54.953236
  19 C     6.0000    0    12.011   30.764741   25.945940   53.876092
  20 H     1.0000    0     1.008   31.974166   26.116015   50.002154
  21 H     1.0000    0     1.008   29.517522   23.829447   50.909222
  22 H     1.0000    0     1.008   26.588447   27.268748   50.096640
  23 H     1.0000    0     1.008   28.837221   29.026193   48.660448
  24 H     1.0000    0     1.008   26.040426   29.574214   53.044613
  25 H     1.0000    0     1.008   28.629351   31.577324   52.515489
  26 H     1.0000    0     1.008   27.797871   27.401029   56.087072
  27 H     1.0000    0     1.008   30.519077   29.385241   56.068174
  28 H     1.0000    0     1.008   30.311207   24.226289   54.858750
  29 H     1.0000    0     1.008   32.673365   26.342782   53.932784
  30 C     6.0000    0    12.011   38.323646   18.500419   36.226050
  31 C     6.0000    0    12.011   35.753618   18.462624   37.624447
  32 C     6.0000    0    12.011   33.977276   18.859467   35.432365
  33 C     6.0000    0    12.011   35.318981   20.144481   33.259180
  34 C     6.0000    0    12.011   38.115776   19.936611   33.788303
  35 H     1.0000    0     1.008   38.852769   16.610693   35.734721
  36 H     1.0000    0     1.008   39.684249   19.483076   37.378783
  37 H     1.0000    0     1.008   35.678029   19.917713   39.117331
  38 H     1.0000    0     1.008   35.356776   16.648487   38.229160
  39 H     1.0000    0     1.008   32.276522   19.917713   35.923694
  40 H     1.0000    0     1.008   33.542639   17.083124   34.563091
  41 H     1.0000    0     1.008   34.619783   22.242077   33.089105
  42 H     1.0000    0     1.008   34.922139   19.218515   31.615118
  43 H     1.0000    0     1.008   38.966153   21.788542   34.015070
  44 H     1.0000    0     1.008   39.230715   18.897261   32.427700
  45 C     6.0000    0    12.011   48.830523   23.734960   43.482598
  46 C     6.0000    0    12.011   47.885660   22.109796   41.252722
  47 C     6.0000    0    12.011   45.013277   21.675159   41.800742
  48 C     6.0000    0    12.011   44.597537   22.298768   44.559742
  49 C     6.0000    0    12.011   46.714030   23.961727   45.485708
  50 H     1.0000    0     1.008   49.435236   25.549097   42.802297
  51 H     1.0000    0     1.008   50.512380   22.846789   44.030619
  52 H     1.0000    0     1.008   48.792729   20.314556   41.177132
  53 H     1.0000    0     1.008   48.244708   23.035762   39.438584
  54 H     1.0000    0     1.008   44.351872   19.785433   41.196030
  55 H     1.0000    0     1.008   44.087311   23.130248   40.553523
  56 H     1.0000    0     1.008   44.465256   20.711398   45.806961
  57 H     1.0000    0     1.008   42.915681   23.375912   45.013277
  58 H     1.0000    0     1.008   47.318742   23.262529   47.280948
  59 H     1.0000    0     1.008   46.014831   25.927043   45.674681
  60 C     6.0000    0    12.011   41.479489   25.908145   51.003708
  61 C     6.0000    0    12.011   39.778735   23.583782   51.022606
  62 C     6.0000    0    12.011   37.057529   24.453056   51.135989
  63 C     6.0000    0    12.011   37.133119   27.136467   52.137544
  64 C     6.0000    0    12.011   39.722043   28.251406   51.702907
  65 H     1.0000    0     1.008   42.386557   26.116015   49.151777
  66 H     1.0000    0     1.008   42.840091   25.530200   52.439900
  67 H     1.0000    0     1.008   40.402345   22.449946   52.685565
  68 H     1.0000    0     1.008   40.024400   22.412152   49.302955
  69 H     1.0000    0     1.008   35.470160   23.281426   51.986366
  70 H     1.0000    0     1.008   36.433920   24.717618   49.113982
  71 H     1.0000    0     1.008   36.585098   27.363234   54.235140
  72 H     1.0000    0     1.008   35.923694   28.251406   51.022606
  73 H     1.0000    0     1.008   40.421242   29.290755   53.271380
  74 H     1.0000    0     1.008   39.551968   29.441933   50.058845
  75 C     6.0000    0    12.011   26.172707   23.508193   36.736276
  76 C     6.0000    0    12.011   27.949050   23.564885   39.022845
  77 C     6.0000    0    12.011   28.345892   20.900371   39.892119
  78 C     6.0000    0    12.011   27.155365   19.105131   38.021290
  79 C     6.0000    0    12.011   25.303433   20.768090   36.585098
  80 H     1.0000    0     1.008   27.098673   24.131803   35.073317
  81 H     1.0000    0     1.008   24.415262   24.793207   37.152016
  82 H     1.0000    0     1.008   27.608899   25.001077   40.629112
  83 H     1.0000    0     1.008   29.706495   24.320775   38.210262
  84 H     1.0000    0     1.008   27.608899   20.654707   41.857434
  85 H     1.0000    0     1.008   30.367899   20.333453   40.024400
  86 H     1.0000    0     1.008   26.399474   17.423275   38.814975
  87 H     1.0000    0     1.008   28.629351   18.368138   36.792968
  88 H     1.0000    0     1.008   23.300323   20.541323   37.189810
  89 H     1.0000    0     1.008   25.001077   20.068892   34.619783

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.583950756810     0.00000000     0.00000000
 C      2   1   0     1.569362928070   103.47636826     0.00000000
 C      3   2   1     1.544991909364   104.58093611    31.93521483
 C      1   2   3     1.505788829816   108.50755242   338.91533353
 H      1   2   3     1.118928058456   107.11570846   220.98622010
 H      1   2   3     1.078702924813   111.05346133   104.29203524
 H      2   1   3     1.140964504268   102.63458831   242.53772094
 H      2   1   3     1.115750868250   118.31276100   116.11808919
 H      3   2   1     1.111440506730   111.22237687   271.98620957
 H      3   2   1     1.126454615153   112.60128266   153.47053920
 H      4   3   2     1.108377192115   105.82914501   207.14837075
 H      4   3   2     1.121784292990   108.46040955    88.86762415
 H      5   1   2     1.118972743189   108.36242440   123.10194681
 H      5   1   2     1.042784733298   114.90337275   246.90249393
 C     12   4   3     3.600166662809   112.72338998   229.44665625
 C     16  12   4     1.598530575247   113.11633524    54.21480828
 C     17  16  12     1.508144555406   106.66593263   205.36001425
 C     18  17  16     1.525712948100   107.38195472   347.21307118
 C     16  12   4     1.494958193395   137.03719825   257.88518881
 H     16  12   4     1.084112540284    40.94225418   324.18908256
 H     16  12   4     1.118749301676    75.33612885   166.61895470
 H     17  16  12     1.028250942134   109.16475341    90.15473088
 H     17  16  12     1.110000000000   112.85620943   334.49838831
 H     18  17  16     1.109279045146    99.63833885   235.33933982
 H     18  17  16     1.073964617667   114.41543277   121.63501419
 H     19  18  17     1.077032961427   107.64144060   256.17731172
 H     19  18  17     1.086370102681   110.28739530   135.03076080
 H     20  16  12     1.075220907535   113.04394845   280.00701414
 H     20  16  12     1.032036821049   102.10340310    40.65620680
 C      8   2   1     3.402601945570   144.34024056    41.54163445
 C     31   8   2     1.548418548068    63.64403931    70.34925714
 C     32  31   8     1.507746663070   100.25920102    89.65594886
 C     33  32  31     1.512944149663   110.78260508   336.61857014
 C     31   8   2     1.501266132303    78.98848912   190.18806413
 H     31   8   2     1.070513895286   172.74869999    50.92113095
 H     31   8   2     1.077450694928    67.51808956   303.86035180
 H     32  31   8     1.103902169578   111.39694582   326.89212099
 H     32  31   8     1.033489235551   109.78198450   198.63843681
 H     33  32  31     1.091421091971   113.72130173   212.49389979
 H     33  32  31     1.071494283699   109.99441879    85.89451946
 H     34  33  32     1.173499041329   109.60090317   252.26520415
 H     34  33  32     1.020343079557   109.61402639   132.79502246
 H     35  31   8     1.085034561662   109.37890255    47.32693197
 H     35  31   8     1.081203033662   105.94465971   163.34868729
 C      7   1   2     5.247675675954   112.17117549   153.89553960
 C     46   7   1     1.543372929658    58.05070482   200.75976235
 C     47  46   7     1.564416824251   104.77132644   339.27092308
 C     48  47  46     1.512911101156   106.74469817   343.04638640
 C     49  48  47     1.506286825276   109.46519343    20.79749795
 H     46   7   1     1.074057726568   104.49560613   305.27152623
 H     46   7   1     1.047425415006   150.27107215   142.69885307
 H     47  46   7     1.065129100156   112.31564479   221.95489798
 H     47  46   7     1.094440496327   111.40275930   102.25728269
 H     48  47  46     1.106752004742   112.73709489   215.23273118
 H     48  47  46     1.126321446125   102.33104423    99.35579011
 H     49  48  47     1.070560600807   115.67717005   258.75257330
 H     49  48  47     1.083789647487   116.60467200   137.63092773
 H     50  49  48     1.068550419962   108.03457812   224.83858533
 H     50  49  48     1.108377192115   109.22711041   105.00817462
 C     15   5   1     3.375366646751   133.37765754   238.96962390
 C     61  15   5     1.524139101263    71.37996559   321.39246998
 C     62  61  15     1.512878051926   108.47765916   296.00047995
 C     63  62  61     1.516212386178   105.87351500   339.72829592
 C     64  63  62     1.509271347373   109.68136728    21.38936860
 H     61  15   5     1.096767979110    59.88729359    89.45689913
 H     61  15   5     1.065833007558   165.56464847    35.06204177
 H     62  61  15     1.115033631780   105.34742336   173.01878998
 H     62  61  15     1.108783116755   112.12575181    55.56736117
 H     63  62  61     1.136881700090   123.58347609   207.05226241
 H     63  62  61     1.128450264744   106.16869720    88.62144364
 H     64  63  62     1.153516363126   115.28773283   257.22882654
 H     64  63  62     1.051570254429   108.25720554   134.65043770
 H     65  64  63     1.062214667570   113.54823158   222.86156471
 H     65  64  63     1.077914653393   106.00274931   100.83842155
 C     40  33  32     3.771975609677   172.62972524   177.77420274
 C     76  40  33     1.532514273996    64.82587700   190.38570407
 C     77  76  40     1.497931907665   108.06089412   299.77706816
 C     78  77  76     1.509801311431   109.41587936     7.47377888
 C     79  78  77     1.520657752422   103.44443868   340.72044690
 H     76  40  33     1.059905656179    70.50667752   316.91507686
 H     76  40  33     1.172902382980   172.92787774   221.65980781
 H     77  76  40     1.154339638062   119.90950004   166.00957263
 H     77  76  40     1.099909087152   102.53703575    56.07278193
 H     78  77  76     1.118302284716   110.25019102   242.57857799
 H     78  77  76     1.113463066294   114.05669049   125.76587310
 H     79  78  77     1.062308806327   115.15275616   213.00277637
 H     79  78  77     1.087658034494   108.55663024    99.57647807
 H     80  79  78     1.113732463386   114.04253560   258.18848551
 H     80  79  78     1.115392307666   111.49877608   151.43417551

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.993233139989     0.00000000     0.00000000
 C      2   1   0     2.965666138781   103.47636826     0.00000000
 C      3   2   1     2.919611587822   104.58093611    31.93521483
 C      1   2   3     2.845528503871   108.50755242   338.91533353
 H      1   2   3     2.114467594042   107.11570846   220.98622010
 H      1   2   3     2.038453107756   111.05346133   104.29203524
 H      2   1   3     2.156110441592   102.63458831   242.53772094
 H      2   1   3     2.108463574677   118.31276100   116.11808919
 H      3   2   1     2.100318171866   111.22237687   271.98620957
 H      3   2   1     2.128690724931   112.60128266   153.47053920
 H      4   3   2     2.094529346181   105.82914501   207.14837075
 H      4   3   2     2.119865095086   108.46040955    88.86762415
 H      5   1   2     2.114552035950   108.36242440   123.10194681
 H      5   1   2     1.970577562568   114.90337275   246.90249393
 C     12   4   3     6.803329029182   112.72338998   229.44665625
 C     16  12   4     3.020785003917   113.11633524    54.21480828
 C     17  16  12     2.849980180081   106.66593263   205.36001425
 C     18  17  16     2.883179630887   107.38195472   347.21307118
 C     16  12   4     2.825061567179   137.03719825   257.88518881
 H     16  12   4     2.048675799486    40.94225418   324.18908256
 H     16  12   4     2.114129792683    75.33612885   166.61895470
 H     17  16  12     1.943112677580   109.16475341    90.15473088
 H     17  16  12     2.097596008653   112.85620943   334.49838831
 H     18  17  16     2.096233601424    99.63833885   235.33933982
 H     18  17  16     2.029499004912   114.41543277   121.63501419
 H     19  18  17     2.035297334303   107.64144060   256.17731172
 H     19  18  17     2.052941974148   110.28739530   135.03076080
 H     20  16  12     2.031873048707   113.04394845   280.00701414
 H     20  16  12     1.950266951904   102.10340310    40.65620680
 C      8   2   1     6.429985819876   144.34024056    41.54163445
 C     31   8   2     2.926086996532    63.64403931    70.34925714
 C     32  31   8     2.849228272537   100.25920102    89.65594886
 C     33  32  31     2.859050098782   110.78260508   336.61857014
 C     31   8   2     2.836981844184    78.98848912   190.18806413
 H     31   8   2     2.022978084647   172.74869999    50.92113095
 H     31   8   2     2.036086736216    67.51808956   303.86035180
 H     32  31   8     2.086072779145   111.39694582   326.89212099
 H     32  31   8     1.953011617547   109.78198450   198.63843681
 H     33  32  31     2.062486960611   113.72130173   212.49389979
 H     33  32  31     2.024830750254   109.99441879    85.89451946
 H     34  33  32     2.217591806531   109.60090317   252.26520415
 H     34  33  32     1.928168983005   109.61402639   132.79502246
 H     35  31   8     2.050418167380   109.37890255    47.32693197
 H     35  31   8     2.043177628786   105.94465971   163.34868729
 C      7   1   2     9.916669867193   112.17117549   153.89553960
 C     46   7   1     2.916552159561    58.05070482   200.75976235
 C     47  46   7     2.956319357133   104.77132644   339.27092308
 C     48  47  46     2.858987646153   106.74469817   343.04638640
 C     49  48  47     2.846469578905   109.46519343    20.79749795
 H     46   7   1     2.029674955235   104.49560613   305.27152623
 H     46   7   1     1.979347180070   150.27107215   142.69885307
 H     47  46   7     2.012802296566   112.31564479   221.95489798
 H     47  46   7     2.068192807930   111.40275930   102.25728269
 H     48  47  46     2.091458187130   112.73709489   215.23273118
 H     48  47  46     2.128439071937   102.33104423    99.35579011
 H     49  48  47     2.023066345291   115.67717005   258.75257330
 H     49  48  47     2.048065620529   116.60467200   137.63092773
 H     50  49  48     2.019267654014   108.03457812   224.83858533
 H     50  49  48     2.094529346181   109.22711041   105.00817462
 C     15   5   1     6.378518563932   133.37765754   238.96962390
 C     61  15   5     2.880205491389    71.37996559   321.39246998
 C     62  61  15     2.858925192161   108.47765916   296.00047995
 C     63  62  61     2.865226170736   105.87351500   339.72829592
 C     64  63  62     2.852109508309   109.68136728    21.38936860
 H     61  15   5     2.072591112971    59.88729359    89.45689913
 H     61  15   5     2.014132488778   165.56464847    35.06204177
 H     62  61  15     2.107108194175   105.34742336   173.01878998
 H     62  61  15     2.095296432582   112.12575181    55.56736117
 H     63  62  61     2.148395059837   123.58347609   207.05226241
 H     63  62  61     2.132461956116   106.16869720    88.62144364
 H     64  63  62     2.179830017305   115.28773283   257.22882654
 H     64  63  62     1.987179791449   108.25720554   134.65043770
 H     65  64  63     2.007294817141   113.54823158   222.86156471
 H     65  64  63     2.036963490654   106.00274931   100.83842155
 C     40  33  32     7.128000886121   172.62972524   177.77420274
 C     76  40  33     2.896032274177    64.82587700   190.38570407
 C     77  76  40     2.830681072748   108.06089412   299.77706816
 C     78  77  76     2.853110995241   109.41587936     7.47377888
 C     79  78  77     2.873626695501   103.44443868   340.72044690
 H     76  40  33     2.002931417972    70.50667752   316.91507686
 H     76  40  33     2.216464285656   172.92787774   221.65980781
 H     77  76  40     2.181385781466   119.90950004   166.00957263
 H     77  76  40     2.078526946929   102.53703575    56.07278193
 H     78  77  76     2.113285053051   110.25019102   242.57857799
 H     78  77  76     2.104140255531   114.05669049   125.76587310
 H     79  78  77     2.007472713611   115.15275616   213.00277637
 H     79  78  77     2.055375812553   108.55663024    99.57647807
 H     80  79  78     2.104649342257   114.04253560   258.18848551
 H     80  79  78     2.107785993371   111.49877608   151.43417551

---------------------
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             ...     82815
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    151128
          la=0 lb=0:  28857 shell pairs
          la=1 lb=0:  26071 shell pairs
          la=1 lb=1:   5987 shell pairs
          la=2 lb=0:   9591 shell pairs
          la=2 lb=1:   4324 shell pairs
          la=2 lb=2:    808 shell pairs
          la=3 lb=0:   4368 shell pairs
          la=3 lb=1:   1957 shell pairs
          la=3 lb=2:    694 shell pairs
          la=3 lb=3:    158 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2991.532760892412 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 119.1 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Ab initio Hamiltonian  Method          .... Hartree-Fock(GTOs)
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2130
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   2991.5327608924 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                        ... 5.087e-05
Time for diagonalization                   ...    0.263 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.235 sec
Total time needed                          ...    0.508 sec

Time for model grid setup =    0.796 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.8 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46626
Total number of batches                      ...      787
Average number of points per batch           ...       59
Average number of grid points per atom       ...      518
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                  ...    94965
Total number of batches                      ...     1525
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1055
UseSFitting                                  ... on

GRIDX 3
-------
General Integration Accuracy     IntAcc      ... 4.338
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 3 (Lebedev-194)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   204565
Total number of batches                      ...     3239
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2273
UseSFitting                                  ... on

Time for X-Grid setup             =    4.040 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3681014491   0.000000000000 0.03965227  0.00044721  0.2310252 0.7000
  1  -1170.0203156591  -0.652214209957 0.03104332  0.00035908  0.1630387 0.7000
                               ***Turning on DIIS***
  2  -1170.4048156138  -0.384499954673 0.02242874  0.00024116  0.1208371 0.7000
  3  -1174.8075732462  -4.402757632406 0.05549311  0.00053599  0.0890949 0.0000
  4  -1170.9601868667   3.847386379452 0.00608562  0.00009895  0.0084173 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  -1171.22018360  -0.2599967320  0.001040  0.001040  0.002620  0.000045
               *** Restarting incremental Fock matrix formation ***
  6  -1171.19176915   0.0284144461  0.000359  0.000438  0.002090  0.000038
  7  -1171.19190337  -0.0001342164  0.000165  0.000320  0.001143  0.000015
  8  -1171.19192432  -0.0000209473  0.000055  0.000053  0.000280  0.000004
  9  -1171.19192560  -0.0000012809  0.000009  0.000010  0.000037  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.729840384 Eh
New exchange energy                            =   -177.729878902 Eh
Exchange energy change after final integration =     -0.000038517 Eh
Total energy after final integration           =  -1171.191964111 Eh
Final COS-X integration done in                =    44.294 sec

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

Total Energy       :        -1171.19196411 Eh          -31869.75357 eV

Components:
Nuclear Repulsion  :         2991.53276089 Eh           81403.74491 eV
Electronic Energy  :        -4162.72472500 Eh         -113273.49848 eV
One Electron Energy:        -7535.85754889 Eh         -205061.10901 eV
Two Electron Energy:         3373.13282388 Eh           91787.61053 eV
Max COSX asymmetry :            0.00000542 Eh               0.00015 eV

Virial components:
Potential Energy   :        -2342.56262414 Eh          -63744.36970 eV
Kinetic Energy     :         1171.37066003 Eh           31874.61613 eV
Virial Ratio       :            1.99984745


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

  Last Energy change         ...    3.8444e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.5535e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0111e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.5953e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.2127e-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     -11.223466      -305.4060 
   1   2.0000     -11.216821      -305.2252 
   2   2.0000     -11.215785      -305.1970 
   3   2.0000     -11.215435      -305.1875 
   4   2.0000     -11.213014      -305.1216 
   5   2.0000     -11.212750      -305.1144 
   6   2.0000     -11.212656      -305.1119 
   7   2.0000     -11.211499      -305.0804 
   8   2.0000     -11.210297      -305.0477 
   9   2.0000     -11.209425      -305.0240 
  10   2.0000     -11.209066      -305.0142 
  11   2.0000     -11.207690      -304.9768 
  12   2.0000     -11.207078      -304.9601 
  13   2.0000     -11.206155      -304.9350 
  14   2.0000     -11.206036      -304.9317 
  15   2.0000     -11.205639      -304.9209 
  16   2.0000     -11.204771      -304.8973 
  17   2.0000     -11.204043      -304.8775 
  18   2.0000     -11.202029      -304.8227 
  19   2.0000     -11.201736      -304.8147 
  20   2.0000     -11.201412      -304.8059 
  21   2.0000     -11.201047      -304.7960 
  22   2.0000     -11.200254      -304.7744 
  23   2.0000     -11.199816      -304.7625 
  24   2.0000     -11.199747      -304.7606 
  25   2.0000     -11.199669      -304.7585 
  26   2.0000     -11.199344      -304.7496 
  27   2.0000     -11.199147      -304.7443 
  28   2.0000     -11.198368      -304.7231 
  29   2.0000     -11.184945      -304.3578 
  30   2.0000      -1.126093       -30.6425 
  31   2.0000      -1.117968       -30.4215 
  32   2.0000      -1.114903       -30.3380 
  33   2.0000      -1.112421       -30.2705 
  34   2.0000      -1.110793       -30.2262 
  35   2.0000      -1.101242       -29.9663 
  36   2.0000      -0.977342       -26.5948 
  37   2.0000      -0.973574       -26.4923 
  38   2.0000      -0.971108       -26.4252 
  39   2.0000      -0.968710       -26.3599 
  40   2.0000      -0.965579       -26.2747 
  41   2.0000      -0.964511       -26.2457 
  42   2.0000      -0.962827       -26.1999 
  43   2.0000      -0.954769       -25.9806 
  44   2.0000      -0.954108       -25.9626 
  45   2.0000      -0.953012       -25.9328 
  46   2.0000      -0.950192       -25.8560 
  47   2.0000      -0.944531       -25.7020 
  48   2.0000      -0.777066       -21.1451 
  49   2.0000      -0.774607       -21.0781 
  50   2.0000      -0.772953       -21.0331 
  51   2.0000      -0.772404       -21.0182 
  52   2.0000      -0.770162       -20.9572 
  53   2.0000      -0.769212       -20.9313 
  54   2.0000      -0.766828       -20.8665 
  55   2.0000      -0.764633       -20.8067 
  56   2.0000      -0.762301       -20.7433 
  57   2.0000      -0.761874       -20.7316 
  58   2.0000      -0.757340       -20.6083 
  59   2.0000      -0.755583       -20.5605 
  60   2.0000      -0.676436       -18.4068 
  61   2.0000      -0.666770       -18.1437 
  62   2.0000      -0.661051       -17.9881 
  63   2.0000      -0.655321       -17.8322 
  64   2.0000      -0.653697       -17.7880 
  65   2.0000      -0.650146       -17.6914 
  66   2.0000      -0.644414       -17.5354 
  67   2.0000      -0.641846       -17.4655 
  68   2.0000      -0.638617       -17.3777 
  69   2.0000      -0.636462       -17.3190 
  70   2.0000      -0.630941       -17.1688 
  71   2.0000      -0.625286       -17.0149 
  72   2.0000      -0.589919       -16.0525 
  73   2.0000      -0.586522       -15.9601 
  74   2.0000      -0.585631       -15.9358 
  75   2.0000      -0.582325       -15.8459 
  76   2.0000      -0.578275       -15.7356 
  77   2.0000      -0.575617       -15.6633 
  78   2.0000      -0.570464       -15.5231 
  79   2.0000      -0.568890       -15.4803 
  80   2.0000      -0.566272       -15.4091 
  81   2.0000      -0.564374       -15.3574 
  82   2.0000      -0.560981       -15.2651 
  83   2.0000      -0.553330       -15.0569 
  84   2.0000      -0.493854       -13.4384 
  85   2.0000      -0.486573       -13.2403 
  86   2.0000      -0.485481       -13.2106 
  87   2.0000      -0.482938       -13.1414 
  88   2.0000      -0.481599       -13.1050 
  89   2.0000      -0.480755       -13.0820 
  90   2.0000      -0.478588       -13.0230 
  91   2.0000      -0.477724       -12.9995 
  92   2.0000      -0.477088       -12.9822 
  93   2.0000      -0.474865       -12.9217 
  94   2.0000      -0.473918       -12.8960 
  95   2.0000      -0.472797       -12.8655 
  96   2.0000      -0.470957       -12.8154 
  97   2.0000      -0.469804       -12.7840 
  98   2.0000      -0.467766       -12.7286 
  99   2.0000      -0.466203       -12.6860 
 100   2.0000      -0.463357       -12.6086 
 101   2.0000      -0.461294       -12.5524 
 102   2.0000      -0.458710       -12.4821 
 103   2.0000      -0.457879       -12.4595 
 104   2.0000      -0.454870       -12.3776 
 105   2.0000      -0.452395       -12.3103 
 106   2.0000      -0.451517       -12.2864 
 107   2.0000      -0.450585       -12.2610 
 108   2.0000      -0.449678       -12.2364 
 109   2.0000      -0.448364       -12.2006 
 110   2.0000      -0.446876       -12.1601 
 111   2.0000      -0.446239       -12.1428 
 112   2.0000      -0.437238       -11.8978 
 113   2.0000      -0.434240       -11.8163 
 114   2.0000      -0.432721       -11.7749 
 115   2.0000      -0.431867       -11.7517 
 116   2.0000      -0.430914       -11.7258 
 117   2.0000      -0.428508       -11.6603 
 118   2.0000      -0.426397       -11.6028 
 119   2.0000      -0.419852       -11.4248 
 120   0.0000       0.110425         3.0048 
 121   0.0000       0.121781         3.3138 
 122   0.0000       0.124521         3.3884 
 123   0.0000       0.137952         3.7539 
 124   0.0000       0.140257         3.8166 
 125   0.0000       0.141564         3.8521 
 126   0.0000       0.145351         3.9552 
 127   0.0000       0.149393         4.0652 
 128   0.0000       0.156053         4.2464 
 129   0.0000       0.157724         4.2919 
 130   0.0000       0.159528         4.3410 
 131   0.0000       0.168259         4.5786 
 132   0.0000       0.171218         4.6591 
 133   0.0000       0.174706         4.7540 
 134   0.0000       0.176721         4.8088 
 135   0.0000       0.179459         4.8833 
 136   0.0000       0.183290         4.9876 
 137   0.0000       0.184432         5.0187 
 138   0.0000       0.185871         5.0578 
 139   0.0000       0.190651         5.1879 
 140   0.0000       0.192173         5.2293 
 141   0.0000       0.195727         5.3260 
 142   0.0000       0.197850         5.3838 
 143   0.0000       0.200791         5.4638 
 144   0.0000       0.201560         5.4847 
 145   0.0000       0.202156         5.5010 
 146   0.0000       0.206402         5.6165 
 147   0.0000       0.210172         5.7191 
 148   0.0000       0.214845         5.8462 
 149   0.0000       0.217758         5.9255 
 150   0.0000       0.218363         5.9420 
 151   0.0000       0.220809         6.0085 
 152   0.0000       0.226546         6.1646 
 153   0.0000       0.228709         6.2235 
 154   0.0000       0.231820         6.3081 
 155   0.0000       0.234083         6.3697 
 156   0.0000       0.238264         6.4835 
 157   0.0000       0.242547         6.6000 
 158   0.0000       0.243598         6.6286 
 159   0.0000       0.246056         6.6955 
 160   0.0000       0.249627         6.7927 
 161   0.0000       0.255239         6.9454 
 162   0.0000       0.256157         6.9704 
 163   0.0000       0.259055         7.0492 
 164   0.0000       0.261132         7.1058 
 165   0.0000       0.266852         7.2614 
 166   0.0000       0.270404         7.3581 
 167   0.0000       0.271616         7.3910 
 168   0.0000       0.273659         7.4467 
 169   0.0000       0.275417         7.4945 
 170   0.0000       0.276714         7.5298 
 171   0.0000       0.282002         7.6737 
 172   0.0000       0.282474         7.6865 
 173   0.0000       0.285749         7.7756 
 174   0.0000       0.286890         7.8067 
 175   0.0000       0.287974         7.8362 
 176   0.0000       0.292225         7.9519 
 177   0.0000       0.296613         8.0712 
 178   0.0000       0.297633         8.0990 
 179   0.0000       0.300186         8.1685 
 180   0.0000       0.300964         8.1896 
 181   0.0000       0.302992         8.2448 
 182   0.0000       0.306175         8.3315 
 183   0.0000       0.307062         8.3556 
 184   0.0000       0.309444         8.4204 
 185   0.0000       0.312111         8.4930 
 186   0.0000       0.313290         8.5251 
 187   0.0000       0.315955         8.5976 
 188   0.0000       0.321597         8.7511 
 189   0.0000       0.323986         8.8161 
 190   0.0000       0.324635         8.8338 
 191   0.0000       0.331394         9.0177 
 192   0.0000       0.332551         9.0492 
 193   0.0000       0.336374         9.1532 
 194   0.0000       0.338184         9.2025 
 195   0.0000       0.344590         9.3768 
 196   0.0000       0.345859         9.4113 
 197   0.0000       0.348195         9.4749 
 198   0.0000       0.351050         9.5525 
 199   0.0000       0.352224         9.5845 
 200   0.0000       0.356100         9.6900 
 201   0.0000       0.357303         9.7227 
 202   0.0000       0.364406         9.9160 
 203   0.0000       0.368664        10.0319 
 204   0.0000       0.371083        10.0977 
 205   0.0000       0.376583        10.2474 
 206   0.0000       0.378439        10.2978 
 207   0.0000       0.379438        10.3250 
 208   0.0000       0.381830        10.3901 
 209   0.0000       0.384257        10.4562 
 210   0.0000       0.386543        10.5184 
 211   0.0000       0.389639        10.6026 
 212   0.0000       0.393109        10.6970 
 213   0.0000       0.398023        10.8308 
 214   0.0000       0.403404        10.9772 
 215   0.0000       0.406217        11.0537 
 216   0.0000       0.410645        11.1742 
 217   0.0000       0.411779        11.2051 
 218   0.0000       0.414355        11.2752 
 219   0.0000       0.415914        11.3176 
 220   0.0000       0.421211        11.4617 
 221   0.0000       0.426950        11.6179 
 222   0.0000       0.431085        11.7304 
 223   0.0000       0.433843        11.8055 
 224   0.0000       0.436533        11.8787 
 225   0.0000       0.436819        11.8865 
 226   0.0000       0.443122        12.0580 
 227   0.0000       0.447742        12.1837 
 228   0.0000       0.450984        12.2719 
 229   0.0000       0.454004        12.3541 
 230   0.0000       0.456044        12.4096 
 231   0.0000       0.464821        12.6484 
 232   0.0000       0.468289        12.7428 
 233   0.0000       0.469952        12.7880 
 234   0.0000       0.476877        12.9765 
 235   0.0000       0.480348        13.0709 
 236   0.0000       0.481472        13.1015 
 237   0.0000       0.493317        13.4238 
 238   0.0000       0.496969        13.5232 
 239   0.0000       0.501829        13.6555 
 240   0.0000       0.502379        13.6704 
 241   0.0000       0.504593        13.7307 
 242   0.0000       0.506546        13.7838 
 243   0.0000       0.513885        13.9835 
 244   0.0000       0.516023        14.0417 
 245   0.0000       0.516706        14.0603 
 246   0.0000       0.519718        14.1422 
 247   0.0000       0.525653        14.3038 
 248   0.0000       0.527891        14.3647 
 249   0.0000       0.528181        14.3725 
 250   0.0000       0.531754        14.4698 
 251   0.0000       0.533926        14.5289 
 252   0.0000       0.535308        14.5665 
 253   0.0000       0.536910        14.6101 
 254   0.0000       0.538853        14.6629 
 255   0.0000       0.542081        14.7508 
 256   0.0000       0.547229        14.8909 
 257   0.0000       0.550941        14.9919 
 258   0.0000       0.553333        15.0570 
 259   0.0000       0.555685        15.1210 
 260   0.0000       0.562687        15.3115 
 261   0.0000       0.563558        15.3352 
 262   0.0000       0.563701        15.3391 
 263   0.0000       0.566427        15.4133 
 264   0.0000       0.569829        15.5058 
 265   0.0000       0.574964        15.6456 
 266   0.0000       0.577437        15.7129 
 267   0.0000       0.578871        15.7519 
 268   0.0000       0.582172        15.8417 
 269   0.0000       0.584015        15.8919 
 270   0.0000       0.585665        15.9367 
 271   0.0000       0.587637        15.9904 
 272   0.0000       0.590156        16.0590 
 273   0.0000       0.592094        16.1117 
 274   0.0000       0.592708        16.1284 
 275   0.0000       0.593147        16.1403 
 276   0.0000       0.595422        16.2023 
 277   0.0000       0.597906        16.2698 
 278   0.0000       0.599847        16.3227 
 279   0.0000       0.601220        16.3600 
 280   0.0000       0.603292        16.4164 
 281   0.0000       0.606062        16.4918 
 282   0.0000       0.608070        16.5464 
 283   0.0000       0.611055        16.6276 
 284   0.0000       0.612611        16.6700 
 285   0.0000       0.614660        16.7258 
 286   0.0000       0.616453        16.7745 
 287   0.0000       0.618103        16.8194 
 288   0.0000       0.619862        16.8673 
 289   0.0000       0.621343        16.9076 
 290   0.0000       0.625269        17.0144 
 291   0.0000       0.626924        17.0595 
 292   0.0000       0.627194        17.0668 
 293   0.0000       0.630631        17.1603 
 294   0.0000       0.632055        17.1991 
 295   0.0000       0.633858        17.2482 
 296   0.0000       0.636219        17.3124 
 297   0.0000       0.640376        17.4255 
 298   0.0000       0.643803        17.5188 
 299   0.0000       0.644108        17.5271 
 300   0.0000       0.645871        17.5750 
 301   0.0000       0.648286        17.6408 
 302   0.0000       0.650315        17.6960 
 303   0.0000       0.653505        17.7828 
 304   0.0000       0.658035        17.9060 
 305   0.0000       0.659759        17.9529 
 306   0.0000       0.661360        17.9965 
 307   0.0000       0.666143        18.1267 
 308   0.0000       0.668344        18.1866 
 309   0.0000       0.670809        18.2536 
 310   0.0000       0.675280        18.3753 
 311   0.0000       0.676663        18.4129 
 312   0.0000       0.680195        18.5091 
 313   0.0000       0.685856        18.6631 
 314   0.0000       0.689566        18.7641 
 315   0.0000       0.690453        18.7882 
 316   0.0000       0.692294        18.8383 
 317   0.0000       0.695033        18.9128 
 318   0.0000       0.697279        18.9739 
 319   0.0000       0.698917        19.0185 
 320   0.0000       0.702779        19.1236 
 321   0.0000       0.703073        19.1316 
 322   0.0000       0.705981        19.2107 
 323   0.0000       0.710249        19.3269 
 324   0.0000       0.711441        19.3593 
 325   0.0000       0.714420        19.4403 
 326   0.0000       0.714984        19.4557 
 327   0.0000       0.718581        19.5536 
 328   0.0000       0.722885        19.6707 
 329   0.0000       0.724297        19.7091 
 330   0.0000       0.725821        19.7506 
 331   0.0000       0.729369        19.8472 
 332   0.0000       0.729959        19.8632 
 333   0.0000       0.731177        19.8963 
 334   0.0000       0.736079        20.0297 
 335   0.0000       0.739445        20.1213 
 336   0.0000       0.739825        20.1317 
 337   0.0000       0.742964        20.2171 
 338   0.0000       0.746655        20.3175 
 339   0.0000       0.747707        20.3461 
 340   0.0000       0.753314        20.4987 
 341   0.0000       0.755790        20.5661 
 342   0.0000       0.758138        20.6300 
 343   0.0000       0.762249        20.7418 
 344   0.0000       0.764930        20.8148 
 345   0.0000       0.767823        20.8935 
 346   0.0000       0.770665        20.9709 
 347   0.0000       0.777846        21.1663 
 348   0.0000       0.779686        21.2163 
 349   0.0000       0.782094        21.2819 
 350   0.0000       0.789849        21.4929 
 351   0.0000       0.792460        21.5639 
 352   0.0000       0.794000        21.6058 
 353   0.0000       0.797708        21.7067 
 354   0.0000       0.801360        21.8061 
 355   0.0000       0.803980        21.8774 
 356   0.0000       0.814065        22.1518 
 357   0.0000       0.814470        22.1628 
 358   0.0000       0.817154        22.2359 
 359   0.0000       0.826348        22.4861 
 360   0.0000       0.830781        22.6067 
 361   0.0000       0.836568        22.7642 
 362   0.0000       0.842589        22.9280 
 363   0.0000       0.847535        23.0626 
 364   0.0000       0.850469        23.1424 
 365   0.0000       0.858224        23.3535 
 366   0.0000       0.862701        23.4753 
 367   0.0000       0.864430        23.5223 
 368   0.0000       0.867741        23.6124 
 369   0.0000       0.870444        23.6860 
 370   0.0000       0.876182        23.8421 
 371   0.0000       0.880916        23.9710 
 372   0.0000       0.883383        24.0381 
 373   0.0000       0.884659        24.0728 
 374   0.0000       0.888405        24.1747 
 375   0.0000       0.897833        24.4313 
 376   0.0000       0.902998        24.5718 
 377   0.0000       0.910962        24.7885 
 378   0.0000       0.916941        24.9512 
 379   0.0000       0.917840        24.9757 
 380   0.0000       0.921034        25.0626 
 381   0.0000       0.924751        25.1638 
 382   0.0000       0.936415        25.4811 
 383   0.0000       0.938058        25.5259 
 384   0.0000       0.939306        25.5598 
 385   0.0000       0.944854        25.7108 
 386   0.0000       0.948833        25.8191 
 387   0.0000       0.954305        25.9680 
 388   0.0000       0.963692        26.2234 
 389   0.0000       0.976967        26.5846 
 390   0.0000       0.983154        26.7530 
 391   0.0000       0.996649        27.1202 
 392   0.0000       0.998355        27.1666 
 393   0.0000       1.007865        27.4254 
 394   0.0000       1.013736        27.5852 
 395   0.0000       1.041271        28.3344 
 396   0.0000       1.053175        28.6583 
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 1149   0.0000       4.555038       123.9489 
 1150   0.0000       4.558005       124.0296 
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 1155   0.0000       4.603111       125.2570 
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 1160   0.0000       4.620502       125.7302 
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 1187   0.0000       4.805599       130.7670 
 1188   0.0000       4.821476       131.1990 
 1189   0.0000       4.823294       131.2485 
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 1197   0.0000       4.868630       132.4822 
 1198   0.0000       4.884377       132.9107 
 1199   0.0000       4.885534       132.9421 
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 1205   0.0000       4.937415       134.3539 
 1206   0.0000       4.956253       134.8665 
 1207   0.0000       4.979162       135.4899 
 1208   0.0000       4.998208       136.0082 
 1209   0.0000       5.006944       136.2459 
 1210   0.0000       5.016215       136.4982 
 1211   0.0000       5.058124       137.6385 
 1212   0.0000       5.079358       138.2163 
 1213   0.0000       5.095845       138.6650 
 1214   0.0000       5.107413       138.9798 
 1215   0.0000       5.120720       139.3419 
 1216   0.0000       5.142702       139.9400 
 1217   0.0000       5.158405       140.3673 
 1218   0.0000       5.171174       140.7148 
 1219   0.0000       5.179380       140.9381 
 1220   0.0000       5.181510       140.9961 
 1221   0.0000       5.193048       141.3100 
 1222   0.0000       5.200409       141.5103 
 1223   0.0000       5.205678       141.6537 
 1224   0.0000       5.222082       142.1001 
 1225   0.0000       5.231515       142.3568 
 1226   0.0000       5.245415       142.7350 
 1227   0.0000       5.256716       143.0425 
 1228   0.0000       5.261650       143.1768 
 1229   0.0000       5.267451       143.3346 
 1230   0.0000       5.270835       143.4267 
 1231   0.0000       5.273101       143.4884 
 1232   0.0000       5.277351       143.6040 
 1233   0.0000       5.280259       143.6832 
 1234   0.0000       5.287873       143.8903 
 1235   0.0000       5.296066       144.1133 
 1236   0.0000       5.300401       144.2312 
 1237   0.0000       5.309511       144.4791 
 1238   0.0000       5.313902       144.5986 
 1239   0.0000       5.322123       144.8223 
 1240   0.0000       5.325518       144.9147 
 1241   0.0000       5.327879       144.9790 
 1242   0.0000       5.333607       145.1348 
 1243   0.0000       5.344635       145.4349 
 1244   0.0000       5.348610       145.5431 
 1245   0.0000       5.354223       145.6958 
 1246   0.0000       5.363478       145.9477 
 1247   0.0000       5.368209       146.0764 
 1248   0.0000       5.399827       146.9368 
 1249   0.0000       5.404156       147.0546 
 1250   0.0000       5.419859       147.4819 
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 1253   0.0000       5.428519       147.7175 
 1254   0.0000       5.442179       148.0892 
 1255   0.0000       5.448783       148.2689 
 1256   0.0000       5.457743       148.5127 
 1257   0.0000       5.469530       148.8335 
 1258   0.0000       5.490453       149.4028 
 1259   0.0000       5.532231       150.5396 
 1260   0.0000      23.319662       634.5603 
 1261   0.0000      23.340075       635.1157 
 1262   0.0000      23.343079       635.1975 
 1263   0.0000      23.398943       636.7176 
 1264   0.0000      23.407591       636.9529 
 1265   0.0000      23.443459       637.9289 
 1266   0.0000      23.536978       640.4737 
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 1268   0.0000      23.604955       642.3235 
 1269   0.0000      23.621080       642.7623 
 1270   0.0000      23.632755       643.0800 
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 1273   0.0000      23.651554       643.5915 
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 1276   0.0000      23.695103       644.7765 
 1277   0.0000      23.703429       645.0031 
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 1279   0.0000      23.710318       645.1905 
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 1285   0.0000      23.751568       646.3130 
 1286   0.0000      23.773387       646.9067 
 1287   0.0000      23.810825       647.9255 
 1288   0.0000      23.817067       648.0953 
 1289   0.0000      23.833072       648.5309 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.166512
   1 C :   -0.154708
   2 C :   -0.120789
   3 C :   -0.185753
   4 C :   -0.195150
   5 H :    0.082473
   6 H :    0.099151
   7 H :    0.071061
   8 H :    0.095764
   9 H :    0.051498
  10 H :    0.079613
  11 H :    0.099754
  12 H :    0.083586
  13 H :    0.089701
  14 H :    0.072360
  15 C :   -0.161852
  16 C :   -0.177333
  17 C :   -0.154001
  18 C :   -0.163113
  19 C :   -0.079573
  20 H :    0.063032
  21 H :    0.076666
  22 H :    0.080410
  23 H :    0.081506
  24 H :    0.061294
  25 H :    0.095174
  26 H :    0.080013
  27 H :    0.077907
  28 H :    0.077148
  29 H :    0.037741
  30 C :   -0.145973
  31 C :   -0.121971
  32 C :   -0.141191
  33 C :   -0.169196
  34 C :   -0.169933
  35 H :    0.077128
  36 H :    0.071552
  37 H :    0.069605
  38 H :    0.076781
  39 H :    0.058369
  40 H :    0.073916
  41 H :    0.076718
  42 H :    0.078882
  43 H :    0.079177
  44 H :    0.083550
  45 C :   -0.158167
  46 C :   -0.153253
  47 C :   -0.176673
  48 C :   -0.122059
  49 C :   -0.174985
  50 H :    0.080893
  51 H :    0.084031
  52 H :    0.075626
  53 H :    0.082475
  54 H :    0.095208
  55 H :    0.080061
  56 H :    0.079623
  57 H :    0.043543
  58 H :    0.082516
  59 H :    0.080569
  60 C :   -0.177553
  61 C :   -0.146562
  62 C :   -0.074620
  63 C :   -0.223204
  64 C :   -0.143045
  65 H :    0.074470
  66 H :    0.084140
  67 H :    0.080985
  68 H :    0.081902
  69 H :    0.114186
  70 H :   -0.009208
  71 H :    0.083991
  72 H :    0.075851
  73 H :    0.096608
  74 H :    0.077721
  75 C :   -0.122793
  76 C :   -0.217159
  77 C :   -0.173186
  78 C :   -0.116921
  79 C :   -0.208067
  80 H :    0.091581
  81 H :    0.078651
  82 H :    0.103864
  83 H :    0.082631
  84 H :    0.086882
  85 H :    0.069662
  86 H :    0.090965
  87 H :    0.077285
  88 H :    0.088068
  89 H :    0.078986
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.246757
   1 C :   -0.233292
   2 C :   -0.256946
   3 C :   -0.243958
   4 C :   -0.258274
   5 H :    0.126677
   6 H :    0.118808
   7 H :    0.126719
   8 H :    0.123139
   9 H :    0.117807
  10 H :    0.129114
  11 H :    0.125451
  12 H :    0.123784
  13 H :    0.129682
  14 H :    0.112530
  15 C :   -0.232507
  16 C :   -0.232775
  17 C :   -0.248360
  18 C :   -0.235153
  19 C :   -0.259109
  20 H :    0.118457
  21 H :    0.127777
  22 H :    0.109073
  23 H :    0.117866
  24 H :    0.133079
  25 H :    0.114742
  26 H :    0.124282
  27 H :    0.122635
  28 H :    0.120027
  29 H :    0.119766
  30 C :   -0.238767
  31 C :   -0.232613
  32 C :   -0.254954
  33 C :   -0.243800
  34 C :   -0.249980
  35 H :    0.122352
  36 H :    0.122157
  37 H :    0.124321
  38 H :    0.116944
  39 H :    0.124743
  40 H :    0.129795
  41 H :    0.128802
  42 H :    0.108925
  43 H :    0.122504
  44 H :    0.122254
  45 C :   -0.233398
  46 C :   -0.230539
  47 C :   -0.240249
  48 C :   -0.261473
  49 C :   -0.236596
  50 H :    0.117760
  51 H :    0.114908
  52 H :    0.111843
  53 H :    0.117484
  54 H :    0.121075
  55 H :    0.130466
  56 H :    0.120503
  57 H :    0.125461
  58 H :    0.120759
  59 H :    0.123760
  60 C :   -0.224436
  61 C :   -0.256147
  62 C :   -0.256741
  63 C :   -0.270001
  64 C :   -0.223728
  65 H :    0.118574
  66 H :    0.118220
  67 H :    0.125026
  68 H :    0.123206
  69 H :    0.131279
  70 H :    0.143374
  71 H :    0.126900
  72 H :    0.118503
  73 H :    0.114554
  74 H :    0.120560
  75 C :   -0.234504
  76 C :   -0.263788
  77 C :   -0.260317
  78 C :   -0.244109
  79 C :   -0.253208
  80 H :    0.115666
  81 H :    0.134034
  82 H :    0.127718
  83 H :    0.129661
  84 H :    0.127157
  85 H :    0.126140
  86 H :    0.116938
  87 H :    0.123473
  88 H :    0.125137
  89 H :    0.122127

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.776761  s :     2.776761
      pz      :     1.016918  p :     3.030540
      px      :     0.994416
      py      :     1.019206
      dz2     :     0.106094  d :     0.399043
      dxz     :     0.100667
      dyz     :     0.067570
      dx2y2   :     0.032195
      dxy     :     0.092517
      f0      :     0.006696  f :     0.040414
      f+1     :     0.009171
      f-1     :     0.007007
      f+2     :     0.006472
      f-2     :     0.004195
      f+3     :     0.005257
      f-3     :     0.001616
  1 C s       :     2.802018  s :     2.802018
      pz      :     1.001080  p :     3.024514
      px      :     0.999320
      py      :     1.024114
      dz2     :     0.076758  d :     0.370631
      dxz     :     0.085013
      dyz     :     0.057009
      dx2y2   :     0.089902
      dxy     :     0.061950
      f0      :     0.003475  f :     0.036130
      f+1     :     0.008539
      f-1     :     0.003920
      f+2     :     0.004634
      f-2     :     0.005986
      f+3     :     0.004645
      f-3     :     0.004931
  2 C s       :     2.789883  s :     2.789883
      pz      :     1.014499  p :     3.032592
      px      :     0.996524
      py      :     1.021568
      dz2     :     0.106516  d :     0.396091
      dxz     :     0.088313
      dyz     :     0.063391
      dx2y2   :     0.084582
      dxy     :     0.053289
      f0      :     0.005705  f :     0.038380
      f+1     :     0.008775
      f-1     :     0.006888
      f+2     :     0.005528
      f-2     :     0.004908
      f+3     :     0.002092
      f-3     :     0.004483
  3 C s       :     2.791972  s :     2.791972
      pz      :     1.020337  p :     3.025661
      px      :     0.992266
      py      :     1.013058
      dz2     :     0.076910  d :     0.388244
      dxz     :     0.094638
      dyz     :     0.073971
      dx2y2   :     0.073792
      dxy     :     0.068934
      f0      :     0.008818  f :     0.038081
      f+1     :     0.006780
      f-1     :     0.004185
      f+2     :     0.004885
      f-2     :     0.004635
      f+3     :     0.004016
      f-3     :     0.004762
  4 C s       :     2.770609  s :     2.770609
      pz      :     1.027534  p :     3.046686
      px      :     1.002438
      py      :     1.016714
      dz2     :     0.084561  d :     0.399813
      dxz     :     0.094312
      dyz     :     0.089773
      dx2y2   :     0.071208
      dxy     :     0.059959
      f0      :     0.009165  f :     0.041166
      f+1     :     0.007621
      f-1     :     0.004867
      f+2     :     0.005464
      f-2     :     0.004848
      f+3     :     0.004195
      f-3     :     0.005007
  5 H s       :     0.818966  s :     0.818966
      pz      :     0.011278  p :     0.054357
      px      :     0.017993
      py      :     0.025086
  6 H s       :     0.820042  s :     0.820042
      pz      :     0.014860  p :     0.061150
      px      :     0.019304
      py      :     0.026986
  7 H s       :     0.820762  s :     0.820762
      pz      :     0.024048  p :     0.052519
      px      :     0.011427
      py      :     0.017044
  8 H s       :     0.820620  s :     0.820620
      pz      :     0.011664  p :     0.056241
      px      :     0.012762
      py      :     0.031816
  9 H s       :     0.823826  s :     0.823826
      pz      :     0.012270  p :     0.058367
      px      :     0.012602
      py      :     0.033495
 10 H s       :     0.814322  s :     0.814322
      pz      :     0.012031  p :     0.056565
      px      :     0.029202
      py      :     0.015332
 11 H s       :     0.817636  s :     0.817636
      pz      :     0.018011  p :     0.056913
      px      :     0.016068
      py      :     0.022834
 12 H s       :     0.821942  s :     0.821942
      pz      :     0.012784  p :     0.054274
      px      :     0.012564
      py      :     0.028926
 13 H s       :     0.816066  s :     0.816066
      pz      :     0.012761  p :     0.054252
      px      :     0.013014
      py      :     0.028477
 14 H s       :     0.819976  s :     0.819976
      pz      :     0.023012  p :     0.067494
      px      :     0.017764
      py      :     0.026719
 15 C s       :     2.777319  s :     2.777319
      pz      :     1.023777  p :     3.021005
      px      :     1.004963
      py      :     0.992264
      dz2     :     0.091809  d :     0.392614
      dxz     :     0.103493
      dyz     :     0.069585
      dx2y2   :     0.073721
      dxy     :     0.054006
      f0      :     0.007594  f :     0.041569
      f+1     :     0.006562
      f-1     :     0.010711
      f+2     :     0.004972
      f-2     :     0.003505
      f+3     :     0.005195
      f-3     :     0.003031
 16 C s       :     2.771184  s :     2.771184
      pz      :     1.001253  p :     3.026119
      px      :     1.019370
      py      :     1.005497
      dz2     :     0.094591  d :     0.394990
      dxz     :     0.059729
      dyz     :     0.095833
      dx2y2   :     0.065375
      dxy     :     0.079462
      f0      :     0.006881  f :     0.040482
      f+1     :     0.006054
      f-1     :     0.006550
      f+2     :     0.004275
      f-2     :     0.006905
      f+3     :     0.003005
      f-3     :     0.006810
 17 C s       :     2.764973  s :     2.764973
      pz      :     1.015376  p :     3.024987
      px      :     1.000966
      py      :     1.008645
      dz2     :     0.112684  d :     0.413964
      dxz     :     0.069509
      dyz     :     0.091228
      dx2y2   :     0.100165
      dxy     :     0.040379
      f0      :     0.007616  f :     0.044436
      f+1     :     0.006864
      f-1     :     0.008197
      f+2     :     0.006342
      f-2     :     0.008296
      f+3     :     0.005102
      f-3     :     0.002019
 18 C s       :     2.761507  s :     2.761507
      pz      :     1.000124  p :     3.017270
      px      :     1.008721
      py      :     1.008424
      dz2     :     0.058535  d :     0.412439
      dxz     :     0.098407
      dyz     :     0.102191
      dx2y2   :     0.066124
      dxy     :     0.087181
      f0      :     0.007894  f :     0.043937
      f+1     :     0.004507
      f-1     :     0.007374
      f+2     :     0.005608
      f-2     :     0.006313
      f+3     :     0.003706
      f-3     :     0.008535
 19 C s       :     2.744923  s :     2.744923
      pz      :     1.015233  p :     3.038668
      px      :     1.021118
      py      :     1.002317
      dz2     :     0.101845  d :     0.428043
      dxz     :     0.069375
      dyz     :     0.117174
      dx2y2   :     0.095892
      dxy     :     0.043756
      f0      :     0.007854  f :     0.047476
      f+1     :     0.010662
      f-1     :     0.008654
      f+2     :     0.004638
      f-2     :     0.005793
      f+3     :     0.004892
      f-3     :     0.004982
 20 H s       :     0.820936  s :     0.820936
      pz      :     0.018756  p :     0.060607
      px      :     0.028710
      py      :     0.013141
 21 H s       :     0.817169  s :     0.817169
      pz      :     0.012427  p :     0.055054
      px      :     0.013472
      py      :     0.029155
 22 H s       :     0.820995  s :     0.820995
      pz      :     0.016901  p :     0.069932
      px      :     0.033178
      py      :     0.019853
 23 H s       :     0.826512  s :     0.826512
      pz      :     0.026431  p :     0.055622
      px      :     0.013240
      py      :     0.015951
 24 H s       :     0.811506  s :     0.811506
      pz      :     0.012824  p :     0.055415
      px      :     0.030909
      py      :     0.011682
 25 H s       :     0.823910  s :     0.823910
      pz      :     0.013034  p :     0.061348
      px      :     0.015029
      py      :     0.033285
 26 H s       :     0.815831  s :     0.815831
      pz      :     0.019072  p :     0.059887
      px      :     0.024740
      py      :     0.016076
 27 H s       :     0.818844  s :     0.818844
      pz      :     0.018384  p :     0.058521
      px      :     0.020045
      py      :     0.020092
 28 H s       :     0.820550  s :     0.820550
      pz      :     0.017429  p :     0.059423
      px      :     0.014488
      py      :     0.027505
 29 H s       :     0.809395  s :     0.809395
      pz      :     0.017648  p :     0.070840
      px      :     0.036430
      py      :     0.016761
 30 C s       :     2.759531  s :     2.759531
      pz      :     1.009634  p :     3.015336
      px      :     0.991369
      py      :     1.014333
      dz2     :     0.088800  d :     0.419484
      dxz     :     0.115953
      dyz     :     0.072700
      dx2y2   :     0.079834
      dxy     :     0.062197
      f0      :     0.008787  f :     0.044416
      f+1     :     0.008112
      f-1     :     0.004322
      f+2     :     0.005489
      f-2     :     0.008414
      f+3     :     0.004312
      f-3     :     0.004979
 31 C s       :     2.760388  s :     2.760388
      pz      :     1.009145  p :     3.034551
      px      :     1.006300
      py      :     1.019106
      dz2     :     0.062177  d :     0.394372
      dxz     :     0.092927
      dyz     :     0.099188
      dx2y2   :     0.086168
      dxy     :     0.053912
      f0      :     0.006430  f :     0.043303
      f+1     :     0.010900
      f-1     :     0.003522
      f+2     :     0.006369
      f-2     :     0.006048
      f+3     :     0.003294
      f-3     :     0.006740
 32 C s       :     2.755882  s :     2.755882
      pz      :     1.008231  p :     3.019861
      px      :     0.998856
      py      :     1.012773
      dz2     :     0.106999  d :     0.433334
      dxz     :     0.093400
      dyz     :     0.092995
      dx2y2   :     0.072384
      dxy     :     0.067556
      f0      :     0.010385  f :     0.045877
      f+1     :     0.007288
      f-1     :     0.004401
      f+2     :     0.009593
      f-2     :     0.006580
      f+3     :     0.002917
      f-3     :     0.004713
 33 C s       :     2.761515  s :     2.761515
      pz      :     1.013728  p :     3.014659
      px      :     1.007900
      py      :     0.993031
      dz2     :     0.097332  d :     0.422329
      dxz     :     0.092588
      dyz     :     0.057188
      dx2y2   :     0.095542
      dxy     :     0.079679
      f0      :     0.005793  f :     0.045297
      f+1     :     0.006893
      f-1     :     0.006598
      f+2     :     0.008158
      f-2     :     0.005460
      f+3     :     0.005481
      f-3     :     0.006914
 34 C s       :     2.756445  s :     2.756445
      pz      :     1.010983  p :     3.024413
      px      :     1.002113
      py      :     1.011316
      dz2     :     0.086143  d :     0.422900
      dxz     :     0.105513
      dyz     :     0.063524
      dx2y2   :     0.077112
      dxy     :     0.090609
      f0      :     0.007448  f :     0.046221
      f+1     :     0.008765
      f-1     :     0.005248
      f+2     :     0.006779
      f-2     :     0.005994
      f+3     :     0.006456
      f-3     :     0.005530
 35 H s       :     0.816306  s :     0.816306
      pz      :     0.015004  p :     0.061342
      px      :     0.015005
      py      :     0.031333
 36 H s       :     0.817554  s :     0.817554
      pz      :     0.019945  p :     0.060289
      px      :     0.022321
      py      :     0.018023
 37 H s       :     0.818449  s :     0.818449
      pz      :     0.022591  p :     0.057230
      px      :     0.011654
      py      :     0.022984
 38 H s       :     0.814450  s :     0.814450
      pz      :     0.016792  p :     0.068606
      px      :     0.017782
      py      :     0.034032
 39 H s       :     0.816967  s :     0.816967
      pz      :     0.013108  p :     0.058290
      px      :     0.026969
      py      :     0.018213
 40 H s       :     0.808397  s :     0.808397
      pz      :     0.018300  p :     0.061808
      px      :     0.014588
      py      :     0.028920
 41 H s       :     0.825871  s :     0.825871
      pz      :     0.008684  p :     0.045326
      px      :     0.010137
      py      :     0.026506
 42 H s       :     0.820739  s :     0.820739
      pz      :     0.031161  p :     0.070337
      px      :     0.017761
      py      :     0.021415
 43 H s       :     0.819042  s :     0.819042
      pz      :     0.013301  p :     0.058454
      px      :     0.015531
      py      :     0.029622
 44 H s       :     0.818377  s :     0.818377
      pz      :     0.022006  p :     0.059369
      px      :     0.018478
      py      :     0.018884
 45 C s       :     2.763937  s :     2.763937
      pz      :     1.010441  p :     3.034194
      px      :     1.003577
      py      :     1.020175
      dz2     :     0.089260  d :     0.394727
      dxz     :     0.087993
      dyz     :     0.073363
      dx2y2   :     0.072829
      dxy     :     0.071283
      f0      :     0.008886  f :     0.040540
      f+1     :     0.005486
      f-1     :     0.003996
      f+2     :     0.006286
      f-2     :     0.006739
      f+3     :     0.003600
      f-3     :     0.005548
 46 C s       :     2.776919  s :     2.776919
      pz      :     1.003963  p :     3.023385
      px      :     0.997635
      py      :     1.021786
      dz2     :     0.095323  d :     0.390576
      dxz     :     0.071161
      dyz     :     0.061036
      dx2y2   :     0.076042
      dxy     :     0.087013
      f0      :     0.004685  f :     0.039659
      f+1     :     0.005960
      f-1     :     0.006290
      f+2     :     0.008004
      f-2     :     0.003610
      f+3     :     0.006677
      f-3     :     0.004434
 47 C s       :     2.781229  s :     2.781229
      pz      :     1.009641  p :     3.022328
      px      :     1.004248
      py      :     1.008440
      dz2     :     0.083541  d :     0.396769
      dxz     :     0.096613
      dyz     :     0.082689
      dx2y2   :     0.062172
      dxy     :     0.071754
      f0      :     0.007139  f :     0.039922
      f+1     :     0.007688
      f-1     :     0.005821
      f+2     :     0.004507
      f-2     :     0.005856
      f+3     :     0.003914
      f-3     :     0.004997
 48 C s       :     2.754994  s :     2.754994
      pz      :     1.010062  p :     3.033199
      px      :     1.005310
      py      :     1.017826
      dz2     :     0.093268  d :     0.428625
      dxz     :     0.082986
      dyz     :     0.109204
      dx2y2   :     0.071802
      dxy     :     0.071365
      f0      :     0.006627  f :     0.044655
      f+1     :     0.010285
      f-1     :     0.005718
      f+2     :     0.007144
      f-2     :     0.004657
      f+3     :     0.004066
      f-3     :     0.006158
 49 C s       :     2.766964  s :     2.766964
      pz      :     1.005926  p :     3.021344
      px      :     1.006198
      py      :     1.009220
      dz2     :     0.093655  d :     0.405179
      dxz     :     0.089679
      dyz     :     0.045084
      dx2y2   :     0.098243
      dxy     :     0.078518
      f0      :     0.003990  f :     0.043109
      f+1     :     0.008008
      f-1     :     0.005827
      f+2     :     0.004152
      f-2     :     0.008317
      f+3     :     0.008582
      f-3     :     0.004232
 50 H s       :     0.820918  s :     0.820918
      pz      :     0.015956  p :     0.061322
      px      :     0.015468
      py      :     0.029898
 51 H s       :     0.818237  s :     0.818237
      pz      :     0.016516  p :     0.066855
      px      :     0.029755
      py      :     0.020585
 52 H s       :     0.824968  s :     0.824968
      pz      :     0.013742  p :     0.063189
      px      :     0.018364
      py      :     0.031083
 53 H s       :     0.824361  s :     0.824361
      pz      :     0.028660  p :     0.058154
      px      :     0.012614
      py      :     0.016880
 54 H s       :     0.822451  s :     0.822451
      pz      :     0.012605  p :     0.056474
      px      :     0.013863
      py      :     0.030006
 55 H s       :     0.816049  s :     0.816049
      pz      :     0.017305  p :     0.053484
      px      :     0.015248
      py      :     0.020931
 56 H s       :     0.817796  s :     0.817796
      pz      :     0.020931  p :     0.061701
      px      :     0.014790
      py      :     0.025980
 57 H s       :     0.814638  s :     0.814638
      pz      :     0.013149  p :     0.059901
      px      :     0.026800
      py      :     0.019951
 58 H s       :     0.817209  s :     0.817209
      pz      :     0.029869  p :     0.062033
      px      :     0.015748
      py      :     0.016416
 59 H s       :     0.821151  s :     0.821151
      pz      :     0.011289  p :     0.055089
      px      :     0.013745
      py      :     0.030055
 60 C s       :     2.777573  s :     2.777573
      pz      :     1.021715  p :     3.026778
      px      :     1.004473
      py      :     1.000590
      dz2     :     0.049197  d :     0.380657
      dxz     :     0.091627
      dyz     :     0.058122
      dx2y2   :     0.090150
      dxy     :     0.091561
      f0      :     0.004278  f :     0.039428
      f+1     :     0.004374
      f-1     :     0.003669
      f+2     :     0.004726
      f-2     :     0.005408
      f+3     :     0.006930
      f-3     :     0.010044
 61 C s       :     2.769957  s :     2.769957
      pz      :     1.006173  p :     3.018746
      px      :     1.010698
      py      :     1.001874
      dz2     :     0.044504  d :     0.424062
      dxz     :     0.068763
      dyz     :     0.106693
      dx2y2   :     0.101158
      dxy     :     0.102945
      f0      :     0.004736  f :     0.043382
      f+1     :     0.003611
      f-1     :     0.004734
      f+2     :     0.004665
      f-2     :     0.006165
      f+3     :     0.008821
      f-3     :     0.010649
 62 C s       :     2.773381  s :     2.773381
      pz      :     1.006431  p :     3.023916
      px      :     1.008016
      py      :     1.009468
      dz2     :     0.079710  d :     0.416494
      dxz     :     0.073213
      dyz     :     0.056062
      dx2y2   :     0.093153
      dxy     :     0.114357
      f0      :     0.005567  f :     0.042949
      f+1     :     0.003502
      f-1     :     0.004770
      f+2     :     0.005668
      f-2     :     0.004588
      f+3     :     0.011098
      f-3     :     0.007755
 63 C s       :     2.765401  s :     2.765401
      pz      :     0.996557  p :     3.025147
      px      :     1.016554
      py      :     1.012035
      dz2     :     0.087796  d :     0.434655
      dxz     :     0.069927
      dyz     :     0.068799
      dx2y2   :     0.091118
      dxy     :     0.117015
      f0      :     0.005148  f :     0.044798
      f+1     :     0.002802
      f-1     :     0.004961
      f+2     :     0.005716
      f-2     :     0.008758
      f+3     :     0.010538
      f-3     :     0.006875
 64 C s       :     2.771089  s :     2.771089
      pz      :     1.023675  p :     3.026239
      px      :     1.007868
      py      :     0.994696
      dz2     :     0.044184  d :     0.385805
      dxz     :     0.064590
      dyz     :     0.095889
      dx2y2   :     0.085367
      dxy     :     0.095775
      f0      :     0.003311  f :     0.040595
      f+1     :     0.005345
      f-1     :     0.005189
      f+2     :     0.004423
      f-2     :     0.004291
      f+3     :     0.009804
      f-3     :     0.008232
 65 H s       :     0.823303  s :     0.823303
      pz      :     0.029958  p :     0.058123
      px      :     0.016077
      py      :     0.012088
 66 H s       :     0.818611  s :     0.818611
      pz      :     0.024929  p :     0.063169
      px      :     0.023109
      py      :     0.015131
 67 H s       :     0.820799  s :     0.820799
      pz      :     0.024521  p :     0.054175
      px      :     0.012689
      py      :     0.016965
 68 H s       :     0.821255  s :     0.821255
      pz      :     0.026521  p :     0.055539
      px      :     0.011453
      py      :     0.017564
 69 H s       :     0.815804  s :     0.815804
      pz      :     0.014598  p :     0.052916
      px      :     0.022345
      py      :     0.015974
 70 H s       :     0.801774  s :     0.801774
      pz      :     0.030958  p :     0.054852
      px      :     0.012163
      py      :     0.011731
 71 H s       :     0.824317  s :     0.824317
      pz      :     0.028612  p :     0.048783
      px      :     0.010866
      py      :     0.009304
 72 H s       :     0.816608  s :     0.816608
      pz      :     0.021273  p :     0.064889
      px      :     0.022350
      py      :     0.021266
 73 H s       :     0.822052  s :     0.822052
      pz      :     0.027712  p :     0.063394
      px      :     0.016311
      py      :     0.019371
 74 H s       :     0.818891  s :     0.818891
      pz      :     0.027103  p :     0.060549
      px      :     0.013737
      py      :     0.019709
 75 C s       :     2.775942  s :     2.775942
      pz      :     1.012435  p :     3.014275
      px      :     1.000748
      py      :     1.001092
      dz2     :     0.090499  d :     0.402342
      dxz     :     0.073372
      dyz     :     0.074623
      dx2y2   :     0.063468
      dxy     :     0.100380
      f0      :     0.005333  f :     0.041944
      f+1     :     0.005956
      f-1     :     0.006189
      f+2     :     0.006491
      f-2     :     0.005332
      f+3     :     0.004571
      f-3     :     0.008072
 76 C s       :     2.771916  s :     2.771916
      pz      :     1.008566  p :     3.027953
      px      :     1.015122
      py      :     1.004265
      dz2     :     0.072792  d :     0.420512
      dxz     :     0.069045
      dyz     :     0.118972
      dx2y2   :     0.078826
      dxy     :     0.080877
      f0      :     0.006887  f :     0.043408
      f+1     :     0.004254
      f-1     :     0.008225
      f+2     :     0.005677
      f-2     :     0.005554
      f+3     :     0.005369
      f-3     :     0.007442
 77 C s       :     2.762043  s :     2.762043
      pz      :     1.002761  p :     3.020296
      px      :     1.000690
      py      :     1.016846
      dz2     :     0.105817  d :     0.433064
      dxz     :     0.051011
      dyz     :     0.089851
      dx2y2   :     0.103139
      dxy     :     0.083246
      f0      :     0.004182  f :     0.044914
      f+1     :     0.005598
      f-1     :     0.007620
      f+2     :     0.007519
      f-2     :     0.006629
      f+3     :     0.007888
      f-3     :     0.005479
 78 C s       :     2.754852  s :     2.754852
      pz      :     1.017293  p :     3.029571
      px      :     1.015531
      py      :     0.996747
      dz2     :     0.064052  d :     0.416191
      dxz     :     0.094925
      dyz     :     0.092979
      dx2y2   :     0.074353
      dxy     :     0.089882
      f0      :     0.007021  f :     0.043495
      f+1     :     0.004734
      f-1     :     0.005660
      f+2     :     0.007549
      f-2     :     0.005877
      f+3     :     0.006837
      f-3     :     0.005818
 79 C s       :     2.769924  s :     2.769924
      pz      :     1.008210  p :     3.017264
      px      :     1.000080
      py      :     1.008975
      dz2     :     0.085644  d :     0.424514
      dxz     :     0.053035
      dyz     :     0.082693
      dx2y2   :     0.117307
      dxy     :     0.085834
      f0      :     0.004459  f :     0.041505
      f+1     :     0.003592
      f-1     :     0.005798
      f+2     :     0.006914
      f-2     :     0.005593
      f+3     :     0.008663
      f-3     :     0.006486
 80 H s       :     0.820707  s :     0.820707
      pz      :     0.029228  p :     0.063627
      px      :     0.018763
      py      :     0.015637
 81 H s       :     0.819890  s :     0.819890
      pz      :     0.009394  p :     0.046076
      px      :     0.021851
      py      :     0.014831
 82 H s       :     0.822565  s :     0.822565
      pz      :     0.021140  p :     0.049717
      px      :     0.010518
      py      :     0.018059
 83 H s       :     0.812094  s :     0.812094
      pz      :     0.016086  p :     0.058245
      px      :     0.027869
      py      :     0.014290
 84 H s       :     0.819031  s :     0.819031
      pz      :     0.028705  p :     0.053813
      px      :     0.014430
      py      :     0.010677
 85 H s       :     0.817953  s :     0.817953
      pz      :     0.011612  p :     0.055906
      px      :     0.031838
      py      :     0.012456
 86 H s       :     0.819844  s :     0.819844
      pz      :     0.017650  p :     0.063219
      px      :     0.017389
      py      :     0.028180
 87 H s       :     0.816898  s :     0.816898
      pz      :     0.020367  p :     0.059629
      px      :     0.024272
      py      :     0.014990
 88 H s       :     0.818920  s :     0.818920
      pz      :     0.014873  p :     0.055943
      px      :     0.030138
      py      :     0.010933
 89 H s       :     0.822583  s :     0.822583
      pz      :     0.029665  p :     0.055289
      px      :     0.012583
      py      :     0.013041


                      *****************************
                      * 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      6.1665     6.0000    -0.1665     3.8946     3.8946     0.0000
  1 C      6.1547     6.0000    -0.1547     3.9359     3.9359    -0.0000
  2 C      6.1208     6.0000    -0.1208     3.8272     3.8272    -0.0000
  3 C      6.1858     6.0000    -0.1858     3.9269     3.9269    -0.0000
  4 C      6.1951     6.0000    -0.1951     3.8960     3.8960    -0.0000
  5 H      0.9175     1.0000     0.0825     0.9727     0.9727     0.0000
  6 H      0.9008     1.0000     0.0992     0.9744     0.9744     0.0000
  7 H      0.9289     1.0000     0.0711     0.9909     0.9909    -0.0000
  8 H      0.9042     1.0000     0.0958     0.9734     0.9734    -0.0000
  9 H      0.9485     1.0000     0.0515     0.9824     0.9824    -0.0000
 10 H      0.9204     1.0000     0.0796     0.9870     0.9870    -0.0000
 11 H      0.9002     1.0000     0.0998     0.9741     0.9741    -0.0000
 12 H      0.9164     1.0000     0.0836     0.9766     0.9766    -0.0000
 13 H      0.9103     1.0000     0.0897     0.9727     0.9727    -0.0000
 14 H      0.9276     1.0000     0.0724     0.9805     0.9805    -0.0000
 15 C      6.1619     6.0000    -0.1619     3.8764     3.8764     0.0000
 16 C      6.1773     6.0000    -0.1773     3.8955     3.8955    -0.0000
 17 C      6.1540     6.0000    -0.1540     3.8904     3.8904     0.0000
 18 C      6.1631     6.0000    -0.1631     3.9388     3.9388    -0.0000
 19 C      6.0796     6.0000    -0.0796     3.8748     3.8748    -0.0000
 20 H      0.9370     1.0000     0.0630     0.9879     0.9879    -0.0000
 21 H      0.9233     1.0000     0.0767     0.9771     0.9771     0.0000
 22 H      0.9196     1.0000     0.0804     0.9765     0.9765    -0.0000
 23 H      0.9185     1.0000     0.0815     0.9774     0.9774     0.0000
 24 H      0.9387     1.0000     0.0613     0.9770     0.9770     0.0000
 25 H      0.9048     1.0000     0.0952     0.9720     0.9720     0.0000
 26 H      0.9200     1.0000     0.0800     0.9736     0.9736    -0.0000
 27 H      0.9221     1.0000     0.0779     0.9792     0.9792    -0.0000
 28 H      0.9229     1.0000     0.0771     0.9796     0.9796     0.0000
 29 H      0.9623     1.0000     0.0377     0.9933     0.9933    -0.0000
 30 C      6.1460     6.0000    -0.1460     3.9121     3.9121     0.0000
 31 C      6.1220     6.0000    -0.1220     3.8874     3.8874     0.0000
 32 C      6.1412     6.0000    -0.1412     3.8701     3.8701    -0.0000
 33 C      6.1692     6.0000    -0.1692     3.9004     3.9004    -0.0000
 34 C      6.1699     6.0000    -0.1699     3.9073     3.9073    -0.0000
 35 H      0.9229     1.0000     0.0771     0.9773     0.9773    -0.0000
 36 H      0.9284     1.0000     0.0716     0.9826     0.9826    -0.0000
 37 H      0.9304     1.0000     0.0696     0.9826     0.9826     0.0000
 38 H      0.9232     1.0000     0.0768     0.9911     0.9911    -0.0000
 39 H      0.9416     1.0000     0.0584     0.9909     0.9909    -0.0000
 40 H      0.9261     1.0000     0.0739     0.9776     0.9776    -0.0000
 41 H      0.9233     1.0000     0.0767     0.9726     0.9726    -0.0000
 42 H      0.9211     1.0000     0.0789     0.9833     0.9833    -0.0000
 43 H      0.9208     1.0000     0.0792     0.9744     0.9744    -0.0000
 44 H      0.9164     1.0000     0.0836     0.9763     0.9763    -0.0000
 45 C      6.1582     6.0000    -0.1582     3.9074     3.9074    -0.0000
 46 C      6.1533     6.0000    -0.1533     3.8950     3.8950    -0.0000
 47 C      6.1767     6.0000    -0.1767     3.8929     3.8929    -0.0000
 48 C      6.1221     6.0000    -0.1221     3.8871     3.8871    -0.0000
 49 C      6.1750     6.0000    -0.1750     3.9208     3.9208    -0.0000
 50 H      0.9191     1.0000     0.0809     0.9773     0.9773    -0.0000
 51 H      0.9160     1.0000     0.0840     0.9779     0.9779    -0.0000
 52 H      0.9244     1.0000     0.0756     0.9778     0.9778    -0.0000
 53 H      0.9175     1.0000     0.0825     0.9761     0.9761    -0.0000
 54 H      0.9048     1.0000     0.0952     0.9768     0.9768    -0.0000
 55 H      0.9199     1.0000     0.0801     0.9736     0.9736    -0.0000
 56 H      0.9204     1.0000     0.0796     0.9760     0.9760    -0.0000
 57 H      0.9565     1.0000     0.0435     0.9877     0.9877    -0.0000
 58 H      0.9175     1.0000     0.0825     0.9793     0.9793    -0.0000
 59 H      0.9194     1.0000     0.0806     0.9737     0.9737    -0.0000
 60 C      6.1776     6.0000    -0.1776     3.9319     3.9319    -0.0000
 61 C      6.1466     6.0000    -0.1466     3.9022     3.9022     0.0000
 62 C      6.0746     6.0000    -0.0746     3.8319     3.8319     0.0000
 63 C      6.2232     6.0000    -0.2232     3.8823     3.8823    -0.0000
 64 C      6.1430     6.0000    -0.1430     3.9425     3.9425    -0.0000
 65 H      0.9255     1.0000     0.0745     0.9769     0.9769     0.0000
 66 H      0.9159     1.0000     0.0841     0.9802     0.9802    -0.0000
 67 H      0.9190     1.0000     0.0810     0.9735     0.9735     0.0000
 68 H      0.9181     1.0000     0.0819     0.9723     0.9723     0.0000
 69 H      0.8858     1.0000     0.1142     0.9743     0.9743     0.0000
 70 H      1.0092     1.0000    -0.0092     1.0143     1.0143     0.0000
 71 H      0.9160     1.0000     0.0840     0.9672     0.9672    -0.0000
 72 H      0.9241     1.0000     0.0759     0.9694     0.9694     0.0000
 73 H      0.9034     1.0000     0.0966     0.9771     0.9771    -0.0000
 74 H      0.9223     1.0000     0.0777     0.9761     0.9761    -0.0000
 75 C      6.1228     6.0000    -0.1228     3.9004     3.9004     0.0000
 76 C      6.2172     6.0000    -0.2172     3.8765     3.8765     0.0000
 77 C      6.1732     6.0000    -0.1732     3.8903     3.8903     0.0000
 78 C      6.1169     6.0000    -0.1169     3.8735     3.8735    -0.0000
 79 C      6.2081     6.0000    -0.2081     3.9196     3.9196     0.0000
 80 H      0.9084     1.0000     0.0916     0.9732     0.9732     0.0000
 81 H      0.9213     1.0000     0.0787     0.9761     0.9761     0.0000
 82 H      0.8961     1.0000     0.1039     0.9651     0.9651     0.0000
 83 H      0.9174     1.0000     0.0826     0.9625     0.9625     0.0000
 84 H      0.9131     1.0000     0.0869     0.9720     0.9720     0.0000
 85 H      0.9303     1.0000     0.0697     0.9623     0.9623     0.0000
 86 H      0.9090     1.0000     0.0910     0.9804     0.9804     0.0000
 87 H      0.9227     1.0000     0.0773     0.9753     0.9753    -0.0000
 88 H      0.9119     1.0000     0.0881     0.9701     0.9701     0.0000
 89 H      0.9210     1.0000     0.0790     0.9745     0.9745     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9951 B(  0-C ,  4-C ) :   0.9650 B(  0-C ,  5-H ) :   0.9908 
B(  0-C ,  6-H ) :   0.9957 B(  1-C ,  2-C ) :   0.9756 B(  1-C ,  7-H ) :   1.0019 
B(  1-C ,  8-H ) :   0.9769 B(  2-C ,  3-C ) :   0.9644 B(  2-C ,  9-H ) :   0.9916 
B(  2-C , 10-H ) :   0.9909 B(  3-C ,  4-C ) :   0.9982 B(  3-C , 11-H ) :   0.9873 
B(  3-C , 12-H ) :   0.9896 B(  4-C , 13-H ) :   0.9838 B(  4-C , 14-H ) :   0.9915 
B( 15-C , 16-C ) :   0.9655 B( 15-C , 19-C ) :   0.9644 B( 15-C , 20-H ) :   0.9933 
B( 15-C , 21-H ) :   0.9875 B( 16-C , 17-C ) :   0.9609 B( 16-C , 22-H ) :   1.0061 
B( 16-C , 23-H ) :   0.9873 B( 17-C , 18-C ) :   0.9851 B( 17-C , 24-H ) :   1.0017 
B( 17-C , 25-H ) :   0.9817 B( 18-C , 19-C ) :   0.9653 B( 18-C , 26-H ) :   1.0009 
B( 18-C , 27-H ) :   0.9875 B( 19-C , 28-H ) :   0.9903 B( 19-C , 29-H ) :   1.0054 
B( 30-C , 31-C ) :   0.9751 B( 30-C , 34-C ) :   0.9719 B( 30-C , 35-H ) :   0.9950 
B( 30-C , 36-H ) :   0.9938 B( 31-C , 32-C ) :   0.9603 B( 31-C , 37-H ) :   0.9864 
B( 31-C , 38-H ) :   0.9932 B( 32-C , 33-C ) :   0.9651 B( 32-C , 39-H ) :   0.9851 
B( 32-C , 40-H ) :   1.0016 B( 33-C , 34-C ) :   0.9795 B( 33-C , 41-H ) :   0.9832 
B( 33-C , 42-H ) :   1.0013 B( 34-C , 43-H ) :   0.9910 B( 34-C , 44-H ) :   0.9930 
B( 45-C , 46-C ) :   0.9697 B( 45-C , 49-C ) :   0.9730 B( 45-C , 50-H ) :   0.9957 
B( 45-C , 51-H ) :   0.9995 B( 46-C , 47-C ) :   0.9730 B( 46-C , 52-H ) :   0.9973 
B( 46-C , 53-H ) :   0.9902 B( 47-C , 48-C ) :   0.9658 B( 47-C , 54-H ) :   0.9843 
B( 47-C , 55-H ) :   0.9967 B( 48-C , 49-C ) :   0.9800 B( 48-C , 56-H ) :   0.9874 
B( 48-C , 57-H ) :   0.9945 B( 49-C , 58-H ) :   0.9927 B( 49-C , 59-H ) :   0.9945 
B( 60-C , 61-C ) :   0.9835 B( 60-C , 64-C ) :   0.9927 B( 60-C , 65-H ) :   0.9895 
B( 60-C , 66-H ) :   0.9937 B( 61-C , 62-C ) :   0.9549 B( 61-C , 67-H ) :   0.9870 
B( 61-C , 68-H ) :   0.9944 B( 62-C , 63-C ) :   0.9458 B( 62-C , 69-H ) :   0.9772 
B( 62-C , 70-H ) :   1.0181 B( 63-C , 64-C ) :   0.9791 B( 63-C , 71-H ) :   0.9782 
B( 63-C , 72-H ) :   1.0031 B( 64-C , 73-H ) :   0.9917 B( 64-C , 74-H ) :   1.0031 
B( 75-C , 76-C ) :   0.9606 B( 75-C , 79-C ) :   0.9956 B( 75-C , 80-H ) :   0.9909 
B( 75-C , 81-H ) :   0.9858 B( 76-C , 77-C ) :   0.9699 B( 76-C , 82-H ) :   0.9826 
B( 76-C , 83-H ) :   1.0032 B( 77-C , 78-C ) :   0.9697 B( 77-C , 84-H ) :   0.9831 
B( 77-C , 85-H ) :   0.9998 B( 78-C , 79-C ) :   0.9672 B( 78-C , 86-H ) :   0.9888 
B( 78-C , 87-H ) :   0.9983 B( 79-C , 88-H ) :   0.9921 B( 79-C , 89-H ) :   0.9971 


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

Total SCF time: 0 days 0 hours 4 min 8 sec 

Total time                  ....     248.782 sec
Sum of individual times     ....     244.783 sec  ( 98.4%)

Fock matrix formation       ....     230.632 sec  ( 92.7%)
  Split-RI-J                ....      22.435 sec  (  9.7% of F)
  Chain of spheres X        ....     207.107 sec  ( 89.8% of F)
Diagonalization             ....       2.397 sec  (  1.0%)
Density matrix formation    ....       0.399 sec  (  0.2%)
Population analysis         ....       0.533 sec  (  0.2%)
Initial guess               ....       1.981 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.886 sec  (  0.8%)
SOSCF solution              ....       2.119 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 292.3 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.127 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.896 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 (    1.762 sec)
  Aux angular momentum 1               ... done (    2.757 sec)
  Aux angular momentum 2               ... done (    2.898 sec)
  Aux angular momentum 3               ... done (    1.908 sec)
  Aux angular momentum 4               ... done (    0.794 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.475 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.788 sec

IA-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.888 sec

  Phase 2 completed in     8.292 sec
RI-Integral transformation completed in    18.777 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 =  1218.301 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.079024369 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                  ...    24050
Total number of batches                      ...      420
Average number of points per batch           ...       57
Average number of grid points per atom       ...      267

Memory available               ... 4105.9 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6422e-01 (   9.3 sec)
     CP-SCF ITERATION   1:   3.4763e-02 (   9.5 sec)
     CP-SCF ITERATION   2:   7.8554e-03 (   9.7 sec)
     CP-SCF ITERATION   3:   1.6413e-03 (   9.7 sec)
     CP-SCF ITERATION   4:   5.3744e-04 (   9.7 sec)
     CP-SCF ITERATION   5:   1.0137e-04 (   9.5 sec)
     CP-SCF ITERATION   6:   3.3543e-05 (   9.8 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                  ...   402247
Total number of batches                      ...     6332
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4469
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 :   -0.174288
   1 C :   -0.163496
   2 C :   -0.128775
   3 C :   -0.194811
   4 C :   -0.203008
   5 H :    0.086665
   6 H :    0.102832
   7 H :    0.075427
   8 H :    0.099902
   9 H :    0.054912
  10 H :    0.084145
  11 H :    0.103853
  12 H :    0.087808
  13 H :    0.093876
  14 H :    0.076787
  15 C :   -0.168849
  16 C :   -0.185019
  17 C :   -0.161426
  18 C :   -0.171050
  19 C :   -0.087287
  20 H :    0.066236
  21 H :    0.080686
  22 H :    0.084310
  23 H :    0.085170
  24 H :    0.065272
  25 H :    0.098911
  26 H :    0.083990
  27 H :    0.081784
  28 H :    0.081289
  29 H :    0.040904
  30 C :   -0.154398
  31 C :   -0.129874
  32 C :   -0.148973
  33 C :   -0.177950
  34 C :   -0.177625
  35 H :    0.081304
  36 H :    0.075577
  37 H :    0.073373
  38 H :    0.081124
  39 H :    0.062775
  40 H :    0.078071
  41 H :    0.080539
  42 H :    0.083057
  43 H :    0.083020
  44 H :    0.087539
  45 C :   -0.165679
  46 C :   -0.161439
  47 C :   -0.184479
  48 C :   -0.129213
  49 C :   -0.183001
  50 H :    0.084657
  51 H :    0.087811
  52 H :    0.079462
  53 H :    0.086300
  54 H :    0.099170
  55 H :    0.083951
  56 H :    0.083570
  57 H :    0.047417
  58 H :    0.086558
  59 H :    0.084493
  60 C :   -0.184674
  61 C :   -0.155790
  62 C :   -0.082828
  63 C :   -0.231432
  64 C :   -0.151134
  65 H :    0.078112
  66 H :    0.088142
  67 H :    0.085136
  68 H :    0.085899
  69 H :    0.118309
  70 H :   -0.004672
  71 H :    0.087960
  72 H :    0.080435
  73 H :    0.100589
  74 H :    0.081721
  75 C :   -0.130653
  76 C :   -0.225270
  77 C :   -0.182072
  78 C :   -0.124324
  79 C :   -0.215909
  80 H :    0.095478
  81 H :    0.082488
  82 H :    0.107859
  83 H :    0.086641
  84 H :    0.091081
  85 H :    0.074181
  86 H :    0.095028
  87 H :    0.081140
  88 H :    0.091825
  89 H :    0.082847
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.250143
   1 C :   -0.237426
   2 C :   -0.260407
   3 C :   -0.247951
   4 C :   -0.261475
   5 H :    0.128441
   6 H :    0.120555
   7 H :    0.128605
   8 H :    0.125069
   9 H :    0.119530
  10 H :    0.130982
  11 H :    0.127331
  12 H :    0.125621
  13 H :    0.131466
  14 H :    0.114292
  15 C :   -0.236444
  16 C :   -0.236239
  17 C :   -0.251560
  18 C :   -0.238452
  19 C :   -0.261601
  20 H :    0.120099
  21 H :    0.129470
  22 H :    0.110701
  23 H :    0.119638
  24 H :    0.134528
  25 H :    0.116527
  26 H :    0.125855
  27 H :    0.124316
  28 H :    0.121683
  29 H :    0.121155
  30 C :   -0.242131
  31 C :   -0.236022
  32 C :   -0.258001
  33 C :   -0.247262
  34 C :   -0.253144
  35 H :    0.123984
  36 H :    0.123729
  37 H :    0.125993
  38 H :    0.118660
  39 H :    0.126438
  40 H :    0.131318
  41 H :    0.130454
  42 H :    0.110584
  43 H :    0.124085
  44 H :    0.123907
  45 C :   -0.236638
  46 C :   -0.234189
  47 C :   -0.244018
  48 C :   -0.264177
  49 C :   -0.240072
  50 H :    0.119439
  51 H :    0.116581
  52 H :    0.113550
  53 H :    0.119266
  54 H :    0.122943
  55 H :    0.132100
  56 H :    0.122140
  57 H :    0.127000
  58 H :    0.122469
  59 H :    0.125417
  60 C :   -0.228145
  61 C :   -0.259354
  62 C :   -0.260140
  63 C :   -0.273186
  64 C :   -0.227159
  65 H :    0.120306
  66 H :    0.119955
  67 H :    0.126714
  68 H :    0.124852
  69 H :    0.133202
  70 H :    0.144873
  71 H :    0.128648
  72 H :    0.120115
  73 H :    0.116385
  74 H :    0.122194
  75 C :   -0.238039
  76 C :   -0.267257
  77 C :   -0.263528
  78 C :   -0.247106
  79 C :   -0.256731
  80 H :    0.117447
  81 H :    0.135754
  82 H :    0.129541
  83 H :    0.131210
  84 H :    0.128861
  85 H :    0.127691
  86 H :    0.118710
  87 H :    0.125006
  88 H :    0.126792
  89 H :    0.123820

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.775039  s :     2.775039
      pz      :     1.006730  p :     3.004007
      px      :     0.985578
      py      :     1.011700
      dz2     :     0.110889  d :     0.424850
      dxz     :     0.105589
      dyz     :     0.072452
      dx2y2   :     0.038341
      dxy     :     0.097579
      f0      :     0.007719  f :     0.046246
      f+1     :     0.010105
      f-1     :     0.007743
      f+2     :     0.007208
      f-2     :     0.005023
      f+3     :     0.006101
      f-3     :     0.002347
  1 C s       :     2.800409  s :     2.800409
      pz      :     0.992508  p :     2.998226
      px      :     0.989220
      py      :     1.016498
      dz2     :     0.081530  d :     0.396983
      dxz     :     0.090713
      dyz     :     0.062656
      dx2y2   :     0.094858
      dxy     :     0.067226
      f0      :     0.004226  f :     0.041808
      f+1     :     0.009268
      f-1     :     0.004696
      f+2     :     0.005647
      f-2     :     0.006813
      f+3     :     0.005428
      f-3     :     0.005729
  2 C s       :     2.788183  s :     2.788183
      pz      :     1.004270  p :     3.005561
      px      :     0.987609
      py      :     1.013682
      dz2     :     0.111381  d :     0.422411
      dxz     :     0.093587
      dyz     :     0.068507
      dx2y2   :     0.089796
      dxy     :     0.059139
      f0      :     0.006702  f :     0.044253
      f+1     :     0.009685
      f-1     :     0.007633
      f+2     :     0.006296
      f-2     :     0.005684
      f+3     :     0.002845
      f-3     :     0.005407
  3 C s       :     2.790274  s :     2.790274
      pz      :     1.010866  p :     2.999384
      px      :     0.982681
      py      :     1.005837
      dz2     :     0.082837  d :     0.414432
      dxz     :     0.099100
      dyz     :     0.079074
      dx2y2   :     0.079424
      dxy     :     0.073997
      f0      :     0.009703  f :     0.043860
      f+1     :     0.007713
      f-1     :     0.004955
      f+2     :     0.005632
      f-2     :     0.005352
      f+3     :     0.005001
      f-3     :     0.005505
  4 C s       :     2.768873  s :     2.768873
      pz      :     1.017692  p :     3.019547
      px      :     0.992678
      py      :     1.009176
      dz2     :     0.090365  d :     0.426012
      dxz     :     0.098794
      dyz     :     0.094672
      dx2y2   :     0.077038
      dxy     :     0.065143
      f0      :     0.010115  f :     0.047043
      f+1     :     0.008572
      f-1     :     0.005699
      f+2     :     0.006266
      f-2     :     0.005534
      f+3     :     0.005128
      f-3     :     0.005728
  5 H s       :     0.811485  s :     0.811485
      pz      :     0.012686  p :     0.060074
      px      :     0.019983
      py      :     0.027404
  6 H s       :     0.812635  s :     0.812635
      pz      :     0.016466  p :     0.066809
      px      :     0.021132
      py      :     0.029211
  7 H s       :     0.813146  s :     0.813146
      pz      :     0.026511  p :     0.058249
      px      :     0.012869
      py      :     0.018868
  8 H s       :     0.813191  s :     0.813191
      pz      :     0.013079  p :     0.061740
      px      :     0.014187
      py      :     0.034473
  9 H s       :     0.816126  s :     0.816126
      pz      :     0.013791  p :     0.064344
      px      :     0.014137
      py      :     0.036416
 10 H s       :     0.806687  s :     0.806687
      pz      :     0.013545  p :     0.062331
      px      :     0.031761
      py      :     0.017024
 11 H s       :     0.810143  s :     0.810143
      pz      :     0.019874  p :     0.062527
      px      :     0.017790
      py      :     0.024863
 12 H s       :     0.814407  s :     0.814407
      pz      :     0.014336  p :     0.059972
      px      :     0.014107
      py      :     0.031529
 13 H s       :     0.808578  s :     0.808578
      pz      :     0.014373  p :     0.059956
      px      :     0.014591
      py      :     0.030992
 14 H s       :     0.812384  s :     0.812384
      pz      :     0.025129  p :     0.073324
      px      :     0.019345
      py      :     0.028850
 15 C s       :     2.775637  s :     2.775637
      pz      :     1.014085  p :     2.995008
      px      :     0.996693
      py      :     0.984230
      dz2     :     0.097435  d :     0.418476
      dxz     :     0.107765
      dyz     :     0.074337
      dx2y2   :     0.078866
      dxy     :     0.060073
      f0      :     0.008673  f :     0.047324
      f+1     :     0.007409
      f-1     :     0.011443
      f+2     :     0.005654
      f-2     :     0.004230
      f+3     :     0.006089
      f-3     :     0.003827
 16 C s       :     2.769416  s :     2.769416
      pz      :     0.992663  p :     3.000171
      px      :     1.011138
      py      :     0.996370
      dz2     :     0.099558  d :     0.420410
      dxz     :     0.064790
      dyz     :     0.100942
      dx2y2   :     0.070421
      dxy     :     0.084698
      f0      :     0.007641  f :     0.046243
      f+1     :     0.006778
      f-1     :     0.007679
      f+2     :     0.005044
      f-2     :     0.007682
      f+3     :     0.003828
      f-3     :     0.007590
 17 C s       :     2.763184  s :     2.763184
      pz      :     1.005099  p :     2.998871
      px      :     0.993448
      py      :     1.000325
      dz2     :     0.116906  d :     0.439192
      dxz     :     0.074434
      dyz     :     0.096681
      dx2y2   :     0.105155
      dxy     :     0.046017
      f0      :     0.008385  f :     0.050312
      f+1     :     0.007649
      f-1     :     0.009333
      f+2     :     0.007195
      f-2     :     0.009045
      f+3     :     0.005915
      f-3     :     0.002791
 18 C s       :     2.759747  s :     2.759747
      pz      :     0.991501  p :     2.991420
      px      :     1.000603
      py      :     0.999316
      dz2     :     0.063648  d :     0.437480
      dxz     :     0.103358
      dyz     :     0.107110
      dx2y2   :     0.070989
      dxy     :     0.092375
      f0      :     0.008616  f :     0.049804
      f+1     :     0.005275
      f-1     :     0.008179
      f+2     :     0.006420
      f-2     :     0.007519
      f+3     :     0.004564
      f-3     :     0.009230
 19 C s       :     2.743147  s :     2.743147
      pz      :     1.005222  p :     3.011666
      px      :     1.012546
      py      :     0.993898
      dz2     :     0.107193  d :     0.453320
      dxz     :     0.074311
      dyz     :     0.121191
      dx2y2   :     0.100807
      dxy     :     0.049817
      f0      :     0.008995  f :     0.053467
      f+1     :     0.011448
      f-1     :     0.009458
      f+2     :     0.005426
      f-2     :     0.006554
      f+3     :     0.005811
      f-3     :     0.005776
 20 H s       :     0.813522  s :     0.813522
      pz      :     0.020631  p :     0.066379
      px      :     0.031177
      py      :     0.014572
 21 H s       :     0.809834  s :     0.809834
      pz      :     0.013808  p :     0.060697
      px      :     0.015021
      py      :     0.031868
 22 H s       :     0.813613  s :     0.813613
      pz      :     0.018341  p :     0.075686
      px      :     0.035886
      py      :     0.021459
 23 H s       :     0.819184  s :     0.819184
      pz      :     0.028911  p :     0.061178
      px      :     0.014633
      py      :     0.017634
 24 H s       :     0.804238  s :     0.804238
      pz      :     0.014269  p :     0.061234
      px      :     0.033886
      py      :     0.013079
 25 H s       :     0.816652  s :     0.816652
      pz      :     0.014406  p :     0.066822
      px      :     0.016409
      py      :     0.036007
 26 H s       :     0.808568  s :     0.808568
      pz      :     0.020981  p :     0.065577
      px      :     0.026945
      py      :     0.017650
 27 H s       :     0.811593  s :     0.811593
      pz      :     0.020234  p :     0.064091
      px      :     0.021876
      py      :     0.021982
 28 H s       :     0.813259  s :     0.813259
      pz      :     0.019184  p :     0.065058
      px      :     0.015897
      py      :     0.029977
 29 H s       :     0.802173  s :     0.802173
      pz      :     0.019064  p :     0.076672
      px      :     0.039376
      py      :     0.018233
 30 C s       :     2.757776  s :     2.757776
      pz      :     1.000228  p :     2.989453
      px      :     0.982673
      py      :     1.006552
      dz2     :     0.093497  d :     0.444598
      dxz     :     0.120313
      dyz     :     0.078225
      dx2y2   :     0.085190
      dxy     :     0.067372
      f0      :     0.009600  f :     0.050304
      f+1     :     0.008851
      f-1     :     0.005305
      f+2     :     0.006507
      f-2     :     0.009198
      f+3     :     0.005113
      f-3     :     0.005731
 31 C s       :     2.758724  s :     2.758724
      pz      :     1.000076  p :     3.007747
      px      :     0.996204
      py      :     1.011467
      dz2     :     0.067431  d :     0.420384
      dxz     :     0.098620
      dyz     :     0.103876
      dx2y2   :     0.091473
      dxy     :     0.058983
      f0      :     0.007180  f :     0.049168
      f+1     :     0.011757
      f-1     :     0.004325
      f+2     :     0.007543
      f-2     :     0.006810
      f+3     :     0.004107
      f-3     :     0.007445
 32 C s       :     2.754109  s :     2.754109
      pz      :     0.998432  p :     2.993577
      px      :     0.990201
      py      :     1.004944
      dz2     :     0.111138  d :     0.458453
      dxz     :     0.098935
      dyz     :     0.097854
      dx2y2   :     0.077560
      dxy     :     0.072966
      f0      :     0.011117  f :     0.051862
      f+1     :     0.008369
      f-1     :     0.005244
      f+2     :     0.010463
      f-2     :     0.007538
      f+3     :     0.003629
      f-3     :     0.005502
 33 C s       :     2.759748  s :     2.759748
      pz      :     1.005037  p :     2.989083
      px      :     0.998065
      py      :     0.985982
      dz2     :     0.102080  d :     0.447252
      dxz     :     0.097223
      dyz     :     0.062958
      dx2y2   :     0.100604
      dxy     :     0.084387
      f0      :     0.006561  f :     0.051179
      f+1     :     0.007804
      f-1     :     0.007517
      f+2     :     0.008935
      f-2     :     0.006237
      f+3     :     0.006444
      f-3     :     0.007680
 34 C s       :     2.754690  s :     2.754690
      pz      :     1.001947  p :     2.998305
      px      :     0.992792
      py      :     1.003567
      dz2     :     0.091227  d :     0.447993
      dxz     :     0.109635
      dyz     :     0.069191
      dx2y2   :     0.082692
      dxy     :     0.095249
      f0      :     0.008235  f :     0.052156
      f+1     :     0.009552
      f-1     :     0.006254
      f+2     :     0.007587
      f-2     :     0.006779
      f+3     :     0.007433
      f-3     :     0.006317
 35 H s       :     0.808976  s :     0.808976
      pz      :     0.016459  p :     0.067040
      px      :     0.016507
      py      :     0.034074
 36 H s       :     0.810266  s :     0.810266
      pz      :     0.021847  p :     0.066005
      px      :     0.024449
      py      :     0.019709
 37 H s       :     0.811090  s :     0.811090
      pz      :     0.024773  p :     0.062917
      px      :     0.013088
      py      :     0.025056
 38 H s       :     0.807131  s :     0.807131
      pz      :     0.018336  p :     0.074209
      px      :     0.019203
      py      :     0.036669
 39 H s       :     0.809480  s :     0.809480
      pz      :     0.014632  p :     0.064082
      px      :     0.029492
      py      :     0.019958
 40 H s       :     0.801069  s :     0.801069
      pz      :     0.019982  p :     0.067614
      px      :     0.016085
      py      :     0.031547
 41 H s       :     0.818618  s :     0.818618
      pz      :     0.010076  p :     0.050928
      px      :     0.011679
      py      :     0.029174
 42 H s       :     0.813406  s :     0.813406
      pz      :     0.033711  p :     0.076010
      px      :     0.019203
      py      :     0.023095
 43 H s       :     0.811772  s :     0.811772
      pz      :     0.014690  p :     0.064143
      px      :     0.017222
      py      :     0.032231
 44 H s       :     0.811118  s :     0.811118
      pz      :     0.024059  p :     0.064975
      px      :     0.020339
      py      :     0.020576
 45 C s       :     2.762167  s :     2.762167
      pz      :     1.000756  p :     3.007892
      px      :     0.994922
      py      :     1.012214
      dz2     :     0.093676  d :     0.420234
      dxz     :     0.093308
      dyz     :     0.078629
      dx2y2   :     0.078092
      dxy     :     0.076529
      f0      :     0.009579  f :     0.046345
      f+1     :     0.006418
      f-1     :     0.004835
      f+2     :     0.007243
      f-2     :     0.007603
      f+3     :     0.004360
      f-3     :     0.006307
 46 C s       :     2.775185  s :     2.775185
      pz      :     0.995552  p :     2.997600
      px      :     0.988180
      py      :     1.013869
      dz2     :     0.100216  d :     0.415994
      dxz     :     0.076086
      dyz     :     0.066734
      dx2y2   :     0.081338
      dxy     :     0.091620
      f0      :     0.005462  f :     0.045410
      f+1     :     0.006768
      f-1     :     0.007278
      f+2     :     0.008720
      f-2     :     0.004391
      f+3     :     0.007595
      f-3     :     0.005196
 47 C s       :     2.779516  s :     2.779516
      pz      :     1.000279  p :     2.996408
      px      :     0.994887
      py      :     1.001241
      dz2     :     0.089086  d :     0.422357
      dxz     :     0.100836
      dyz     :     0.087672
      dx2y2   :     0.067997
      dxy     :     0.076766
      f0      :     0.008169  f :     0.045737
      f+1     :     0.008520
      f-1     :     0.006660
      f+2     :     0.005280
      f-2     :     0.006555
      f+3     :     0.004825
      f-3     :     0.005728
 48 C s       :     2.753199  s :     2.753199
      pz      :     1.000424  p :     3.006458
      px      :     0.996447
      py      :     1.009587
      dz2     :     0.098584  d :     0.453864
      dxz     :     0.087716
      dyz     :     0.113728
      dx2y2   :     0.076725
      dxy     :     0.077111
      f0      :     0.007717  f :     0.050656
      f+1     :     0.011026
      f-1     :     0.006674
      f+2     :     0.007865
      f-2     :     0.005526
      f+3     :     0.004809
      f-3     :     0.007039
 49 C s       :     2.765240  s :     2.765240
      pz      :     0.997515  p :     2.995474
      px      :     0.996576
      py      :     1.001383
      dz2     :     0.098419  d :     0.430420
      dxz     :     0.095000
      dyz     :     0.050695
      dx2y2   :     0.102563
      dxy     :     0.083743
      f0      :     0.004809  f :     0.048937
      f+1     :     0.008917
      f-1     :     0.006583
      f+2     :     0.005011
      f-2     :     0.009120
      f+3     :     0.009379
      f-3     :     0.005118
 50 H s       :     0.813610  s :     0.813610
      pz      :     0.017487  p :     0.066952
      px      :     0.016988
      py      :     0.032477
 51 H s       :     0.810959  s :     0.810959
      pz      :     0.017989  p :     0.072459
      px      :     0.032297
      py      :     0.022174
 52 H s       :     0.817598  s :     0.817598
      pz      :     0.015102  p :     0.068852
      px      :     0.020071
      py      :     0.033680
 53 H s       :     0.817022  s :     0.817022
      pz      :     0.031213  p :     0.063712
      px      :     0.014027
      py      :     0.018472
 54 H s       :     0.815096  s :     0.815096
      pz      :     0.014099  p :     0.061961
      px      :     0.015379
      py      :     0.032483
 55 H s       :     0.808674  s :     0.808674
      pz      :     0.019264  p :     0.059225
      px      :     0.016977
      py      :     0.022984
 56 H s       :     0.810472  s :     0.810472
      pz      :     0.022937  p :     0.067387
      px      :     0.016152
      py      :     0.028298
 57 H s       :     0.807284  s :     0.807284
      pz      :     0.014689  p :     0.065716
      px      :     0.029312
      py      :     0.021715
 58 H s       :     0.809905  s :     0.809905
      pz      :     0.032479  p :     0.067626
      px      :     0.017245
      py      :     0.017902
 59 H s       :     0.813863  s :     0.813863
      pz      :     0.012682  p :     0.060720
      px      :     0.015295
      py      :     0.032743
 60 C s       :     2.775873  s :     2.775873
      pz      :     1.014240  p :     3.000584
      px      :     0.995757
      py      :     0.990587
      dz2     :     0.055149  d :     0.406525
      dxz     :     0.096668
      dyz     :     0.063132
      dx2y2   :     0.094409
      dxy     :     0.097167
      f0      :     0.005034  f :     0.045163
      f+1     :     0.005329
      f-1     :     0.004440
      f+2     :     0.005403
      f-2     :     0.006230
      f+3     :     0.007949
      f-3     :     0.010779
 61 C s       :     2.768234  s :     2.768234
      pz      :     0.999088  p :     2.992646
      px      :     1.000527
      py      :     0.993031
      dz2     :     0.050699  d :     0.449166
      dxz     :     0.073551
      dyz     :     0.111246
      dx2y2   :     0.105720
      dxy     :     0.107950
      f0      :     0.005434  f :     0.049310
      f+1     :     0.004462
      f-1     :     0.005725
      f+2     :     0.005406
      f-2     :     0.006918
      f+3     :     0.009843
      f-3     :     0.011521
 62 C s       :     2.771688  s :     2.771688
      pz      :     0.998438  p :     2.997181
      px      :     0.998695
      py      :     1.000048
      dz2     :     0.085231  d :     0.442341
      dxz     :     0.078274
      dyz     :     0.061544
      dx2y2   :     0.098717
      dxy     :     0.118576
      f0      :     0.006434  f :     0.048930
      f+1     :     0.004374
      f-1     :     0.005510
      f+2     :     0.006504
      f-2     :     0.005327
      f+3     :     0.011908
      f-3     :     0.008874
 63 C s       :     2.763618  s :     2.763618
      pz      :     0.989438  p :     2.998882
      px      :     1.007199
      py      :     1.002245
      dz2     :     0.092947  d :     0.459908
      dxz     :     0.075122
      dyz     :     0.074171
      dx2y2   :     0.096448
      dxy     :     0.121220
      f0      :     0.006071  f :     0.050778
      f+1     :     0.003663
      f-1     :     0.005744
      f+2     :     0.006537
      f-2     :     0.009478
      f+3     :     0.011316
      f-3     :     0.007969
 64 C s       :     2.769367  s :     2.769367
      pz      :     1.016172  p :     3.000029
      px      :     0.997862
      py      :     0.985995
      dz2     :     0.050087  d :     0.411415
      dxz     :     0.069497
      dyz     :     0.100845
      dx2y2   :     0.090084
      dxy     :     0.100903
      f0      :     0.004043  f :     0.046348
      f+1     :     0.006106
      f-1     :     0.006121
      f+2     :     0.005160
      f-2     :     0.005174
      f+3     :     0.010626
      f-3     :     0.009118
 65 H s       :     0.815917  s :     0.815917
      pz      :     0.032503  p :     0.063777
      px      :     0.017780
      py      :     0.013494
 66 H s       :     0.811240  s :     0.811240
      pz      :     0.027019  p :     0.068804
      px      :     0.025240
      py      :     0.016545
 67 H s       :     0.813418  s :     0.813418
      pz      :     0.026810  p :     0.059869
      px      :     0.014225
      py      :     0.018834
 68 H s       :     0.813878  s :     0.813878
      pz      :     0.028885  p :     0.061270
      px      :     0.012900
      py      :     0.019486
 69 H s       :     0.808428  s :     0.808428
      pz      :     0.016107  p :     0.058370
      px      :     0.024497
      py      :     0.017766
 70 H s       :     0.794212  s :     0.794212
      pz      :     0.033819  p :     0.060914
      px      :     0.013850
      py      :     0.013245
 71 H s       :     0.816863  s :     0.816863
      pz      :     0.031351  p :     0.054488
      px      :     0.012414
      py      :     0.010723
 72 H s       :     0.809080  s :     0.809080
      pz      :     0.023139  p :     0.070805
      px      :     0.024441
      py      :     0.023225
 73 H s       :     0.814738  s :     0.814738
      pz      :     0.029886  p :     0.068877
      px      :     0.017842
      py      :     0.021150
 74 H s       :     0.811540  s :     0.811540
      pz      :     0.029461  p :     0.066266
      px      :     0.015131
      py      :     0.021674
 75 C s       :     2.774231  s :     2.774231
      pz      :     1.003779  p :     2.988532
      px      :     0.992761
      py      :     0.991992
      dz2     :     0.095327  d :     0.427508
      dxz     :     0.079008
      dyz     :     0.079247
      dx2y2   :     0.069038
      dxy     :     0.104888
      f0      :     0.006105  f :     0.047768
      f+1     :     0.007004
      f-1     :     0.006987
      f+2     :     0.007260
      f-2     :     0.006095
      f+3     :     0.005429
      f-3     :     0.008889
 76 C s       :     2.770177  s :     2.770177
      pz      :     0.999889  p :     3.001467
      px      :     1.006520
      py      :     0.995058
      dz2     :     0.077934  d :     0.446244
      dxz     :     0.074973
      dyz     :     0.123199
      dx2y2   :     0.084482
      dxy     :     0.085657
      f0      :     0.007651  f :     0.049369
      f+1     :     0.005153
      f-1     :     0.009040
      f+2     :     0.006777
      f-2     :     0.006345
      f+3     :     0.006135
      f-3     :     0.008267
 77 C s       :     2.760298  s :     2.760298
      pz      :     0.994642  p :     2.993930
      px      :     0.992790
      py      :     1.006498
      dz2     :     0.110487  d :     0.458372
      dxz     :     0.056810
      dyz     :     0.094970
      dx2y2   :     0.108030
      dxy     :     0.088074
      f0      :     0.005084  f :     0.050929
      f+1     :     0.006409
      f-1     :     0.008507
      f+2     :     0.008358
      f-2     :     0.007421
      f+3     :     0.008721
      f-3     :     0.006428
 78 C s       :     2.753134  s :     2.753134
      pz      :     1.008234  p :     3.002969
      px      :     1.006675
      py      :     0.988060
      dz2     :     0.068847  d :     0.441536
      dxz     :     0.099821
      dyz     :     0.098352
      dx2y2   :     0.079277
      dxy     :     0.095240
      f0      :     0.007762  f :     0.049467
      f+1     :     0.005484
      f-1     :     0.006471
      f+2     :     0.008380
      f-2     :     0.007122
      f+3     :     0.007638
      f-3     :     0.006609
 79 C s       :     2.768135  s :     2.768135
      pz      :     1.000623  p :     2.991563
      px      :     0.992010
      py      :     0.998931
      dz2     :     0.090780  d :     0.449589
      dxz     :     0.058733
      dyz     :     0.087446
      dx2y2   :     0.121781
      dxy     :     0.090849
      f0      :     0.005305  f :     0.047444
      f+1     :     0.004342
      f-1     :     0.006686
      f+2     :     0.007630
      f-2     :     0.006413
      f+3     :     0.009641
      f-3     :     0.007427
 80 H s       :     0.813389  s :     0.813389
      pz      :     0.031612  p :     0.069164
      px      :     0.020394
      py      :     0.017158
 81 H s       :     0.812656  s :     0.812656
      pz      :     0.010773  p :     0.051590
      px      :     0.024100
      py      :     0.016717
 82 H s       :     0.815202  s :     0.815202
      pz      :     0.023255  p :     0.055257
      px      :     0.011914
      py      :     0.020088
 83 H s       :     0.804534  s :     0.804534
      pz      :     0.017779  p :     0.064256
      px      :     0.030476
      py      :     0.016001
 84 H s       :     0.811644  s :     0.811644
      pz      :     0.031439  p :     0.059495
      px      :     0.015951
      py      :     0.012104
 85 H s       :     0.810444  s :     0.810444
      pz      :     0.013075  p :     0.061865
      px      :     0.034735
      py      :     0.014055
 86 H s       :     0.812560  s :     0.812560
      pz      :     0.019189  p :     0.068730
      px      :     0.018906
      py      :     0.030634
 87 H s       :     0.809590  s :     0.809590
      pz      :     0.022301  p :     0.065404
      px      :     0.026472
      py      :     0.016631
 88 H s       :     0.811630  s :     0.811630
      pz      :     0.016300  p :     0.061579
      px      :     0.032939
      py      :     0.012340
 89 H s       :     0.815213  s :     0.815213
      pz      :     0.032372  p :     0.060967
      px      :     0.013986
      py      :     0.014608


                      *****************************
                      * 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      6.1743     6.0000    -0.1743     4.0058     3.6796     0.3262
  1 C      6.1635     6.0000    -0.1635     4.0483     3.7111     0.3372
  2 C      6.1288     6.0000    -0.1288     3.9400     3.6068     0.3332
  3 C      6.1948     6.0000    -0.1948     4.0424     3.7080     0.3344
  4 C      6.2030     6.0000    -0.2030     4.0098     3.6832     0.3266
  5 H      0.9133     1.0000     0.0867     0.9818     0.9279     0.0540
  6 H      0.8972     1.0000     0.1028     0.9835     0.9324     0.0511
  7 H      0.9246     1.0000     0.0754     1.0001     0.9442     0.0559
  8 H      0.9001     1.0000     0.0999     0.9822     0.9300     0.0522
  9 H      0.9451     1.0000     0.0549     0.9943     0.9367     0.0577
 10 H      0.9159     1.0000     0.0841     0.9958     0.9419     0.0539
 11 H      0.8961     1.0000     0.1039     0.9825     0.9302     0.0524
 12 H      0.9122     1.0000     0.0878     0.9856     0.9320     0.0536
 13 H      0.9061     1.0000     0.0939     0.9816     0.9284     0.0533
 14 H      0.9232     1.0000     0.0768     0.9897     0.9398     0.0499
 15 C      6.1688     6.0000    -0.1688     3.9846     3.6600     0.3246
 16 C      6.1850     6.0000    -0.1850     4.0049     3.6848     0.3201
 17 C      6.1614     6.0000    -0.1614     3.9969     3.6810     0.3159
 18 C      6.1711     6.0000    -0.1711     4.0449     3.7315     0.3134
 19 C      6.0873     6.0000    -0.0873     3.9769     3.6687     0.3081
 20 H      0.9338     1.0000     0.0662     0.9993     0.9449     0.0545
 21 H      0.9193     1.0000     0.0807     0.9867     0.9326     0.0542
 22 H      0.9157     1.0000     0.0843     0.9860     0.9372     0.0487
 23 H      0.9148     1.0000     0.0852     0.9872     0.9342     0.0530
 24 H      0.9347     1.0000     0.0653     0.9870     0.9322     0.0549
 25 H      0.9011     1.0000     0.0989     0.9810     0.9314     0.0496
 26 H      0.9160     1.0000     0.0840     0.9830     0.9323     0.0508
 27 H      0.9182     1.0000     0.0818     0.9887     0.9374     0.0513
 28 H      0.9187     1.0000     0.0813     0.9888     0.9388     0.0500
 29 H      0.9591     1.0000     0.0409     1.0049     0.9521     0.0528
 30 C      6.1544     6.0000    -0.1544     4.0199     3.7027     0.3172
 31 C      6.1299     6.0000    -0.1299     3.9954     3.6786     0.3167
 32 C      6.1490     6.0000    -0.1490     3.9790     3.6613     0.3177
 33 C      6.1779     6.0000    -0.1779     4.0105     3.6919     0.3186
 34 C      6.1776     6.0000    -0.1776     4.0142     3.7004     0.3138
 35 H      0.9187     1.0000     0.0813     0.9867     0.9363     0.0504
 36 H      0.9244     1.0000     0.0756     0.9923     0.9404     0.0519
 37 H      0.9266     1.0000     0.0734     0.9929     0.9397     0.0532
 38 H      0.9189     1.0000     0.0811     0.9998     0.9518     0.0481
 39 H      0.9372     1.0000     0.0628     1.0007     0.9478     0.0529
 40 H      0.9219     1.0000     0.0781     0.9873     0.9357     0.0515
 41 H      0.9195     1.0000     0.0805     0.9823     0.9255     0.0568
 42 H      0.9169     1.0000     0.0831     0.9923     0.9448     0.0476
 43 H      0.9170     1.0000     0.0830     0.9839     0.9323     0.0516
 44 H      0.9125     1.0000     0.0875     0.9855     0.9348     0.0507
 45 C      6.1657     6.0000    -0.1657     4.0150     3.7001     0.3149
 46 C      6.1614     6.0000    -0.1614     4.0036     3.6833     0.3202
 47 C      6.1845     6.0000    -0.1845     4.0045     3.6798     0.3246
 48 C      6.1292     6.0000    -0.1292     3.9924     3.6788     0.3136
 49 C      6.1830     6.0000    -0.1830     4.0295     3.7120     0.3175
 50 H      0.9153     1.0000     0.0847     0.9868     0.9358     0.0510
 51 H      0.9122     1.0000     0.0878     0.9873     0.9377     0.0496
 52 H      0.9205     1.0000     0.0795     0.9875     0.9371     0.0505
 53 H      0.9137     1.0000     0.0863     0.9854     0.9338     0.0516
 54 H      0.9008     1.0000     0.0992     0.9857     0.9342     0.0515
 55 H      0.9160     1.0000     0.0840     0.9832     0.9285     0.0548
 56 H      0.9164     1.0000     0.0836     0.9854     0.9346     0.0508
 57 H      0.9526     1.0000     0.0474     0.9988     0.9438     0.0550
 58 H      0.9134     1.0000     0.0866     0.9884     0.9384     0.0500
 59 H      0.9155     1.0000     0.0845     0.9830     0.9308     0.0523
 60 C      6.1847     6.0000    -0.1847     4.0394     3.7172     0.3222
 61 C      6.1558     6.0000    -0.1558     4.0135     3.6904     0.3231
 62 C      6.0828     6.0000    -0.0828     3.9407     3.6149     0.3258
 63 C      6.2314     6.0000    -0.2314     3.9975     3.6714     0.3261
 64 C      6.1511     6.0000    -0.1511     4.0496     3.7321     0.3175
 65 H      0.9219     1.0000     0.0781     0.9873     0.9340     0.0533
 66 H      0.9119     1.0000     0.0881     0.9894     0.9393     0.0502
 67 H      0.9149     1.0000     0.0851     0.9830     0.9300     0.0530
 68 H      0.9141     1.0000     0.0859     0.9818     0.9282     0.0536
 69 H      0.8817     1.0000     0.1183     0.9823     0.9298     0.0524
 70 H      1.0047     1.0000    -0.0047     1.0257     0.9660     0.0597
 71 H      0.9120     1.0000     0.0880     0.9770     0.9213     0.0557
 72 H      0.9196     1.0000     0.0804     0.9783     0.9279     0.0504
 73 H      0.8994     1.0000     0.1006     0.9857     0.9372     0.0485
 74 H      0.9183     1.0000     0.0817     0.9855     0.9343     0.0511
 75 C      6.1307     6.0000    -0.1307     4.0065     3.6882     0.3183
 76 C      6.2253     6.0000    -0.2253     3.9922     3.6622     0.3300
 77 C      6.1821     6.0000    -0.1821     4.0033     3.6788     0.3244
 78 C      6.1243     6.0000    -0.1243     3.9796     3.6679     0.3117
 79 C      6.2159     6.0000    -0.2159     4.0316     3.7077     0.3239
 80 H      0.9045     1.0000     0.0955     0.9821     0.9331     0.0490
 81 H      0.9175     1.0000     0.0825     0.9857     0.9289     0.0567
 82 H      0.8921     1.0000     0.1079     0.9737     0.9191     0.0545
 83 H      0.9134     1.0000     0.0866     0.9720     0.9176     0.0545
 84 H      0.9089     1.0000     0.0911     0.9812     0.9282     0.0530
 85 H      0.9258     1.0000     0.0742     0.9720     0.9173     0.0547
 86 H      0.9050     1.0000     0.0950     0.9892     0.9401     0.0491
 87 H      0.9189     1.0000     0.0811     0.9847     0.9326     0.0521
 88 H      0.9082     1.0000     0.0918     0.9795     0.9259     0.0536
 89 H      0.9172     1.0000     0.0828     0.9840     0.9297     0.0543

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9277 B(  0-C ,  4-C ) :   0.9043 B(  0-C ,  5-H ) :   0.9470 
B(  0-C ,  6-H ) :   0.9548 B(  1-C ,  2-C ) :   0.9096 B(  1-C ,  7-H ) :   0.9565 
B(  1-C ,  8-H ) :   0.9351 B(  2-C ,  3-C ) :   0.9010 B(  2-C ,  9-H ) :   0.9466 
B(  2-C , 10-H ) :   0.9469 B(  3-C ,  4-C ) :   0.9318 B(  3-C , 11-H ) :   0.9446 
B(  3-C , 12-H ) :   0.9465 B(  4-C , 13-H ) :   0.9406 B(  4-C , 14-H ) :   0.9517 
B( 15-C , 16-C ) :   0.8992 B( 15-C , 19-C ) :   0.9025 B( 15-C , 20-H ) :   0.9514 
B( 15-C , 21-H ) :   0.9442 B( 16-C , 17-C ) :   0.8999 B( 16-C , 22-H ) :   0.9677 
B( 16-C , 23-H ) :   0.9455 B( 17-C , 18-C ) :   0.9232 B( 17-C , 24-H ) :   0.9578 
B( 17-C , 25-H ) :   0.9427 B( 18-C , 19-C ) :   0.9044 B( 18-C , 26-H ) :   0.9607 
B( 18-C , 27-H ) :   0.9472 B( 19-C , 28-H ) :   0.9509 B( 19-C , 29-H ) :   0.9647 
B( 30-C , 31-C ) :   0.9113 B( 30-C , 34-C ) :   0.9104 B( 30-C , 35-H ) :   0.9552 
B( 30-C , 36-H ) :   0.9529 B( 31-C , 32-C ) :   0.8994 B( 31-C , 37-H ) :   0.9448 
B( 31-C , 38-H ) :   0.9553 B( 32-C , 33-C ) :   0.9032 B( 32-C , 39-H ) :   0.9434 
B( 32-C , 40-H ) :   0.9606 B( 33-C , 34-C ) :   0.9185 B( 33-C , 41-H ) :   0.9377 
B( 33-C , 42-H ) :   0.9641 B( 34-C , 43-H ) :   0.9502 B( 34-C , 44-H ) :   0.9528 
B( 45-C , 46-C ) :   0.9067 B( 45-C , 49-C ) :   0.9111 B( 45-C , 50-H ) :   0.9553 
B( 45-C , 51-H ) :   0.9605 B( 46-C , 47-C ) :   0.9083 B( 46-C , 52-H ) :   0.9577 
B( 46-C , 53-H ) :   0.9492 B( 47-C , 48-C ) :   0.9060 B( 47-C , 54-H ) :   0.9433 
B( 47-C , 55-H ) :   0.9526 B( 48-C , 49-C ) :   0.9181 B( 48-C , 56-H ) :   0.9471 
B( 48-C , 57-H ) :   0.9517 B( 49-C , 58-H ) :   0.9531 B( 49-C , 59-H ) :   0.9526 
B( 60-C , 61-C ) :   0.9203 B( 60-C , 64-C ) :   0.9261 B( 60-C , 65-H ) :   0.9477 
B( 60-C , 66-H ) :   0.9539 B( 61-C , 62-C ) :   0.8943 B( 61-C , 67-H ) :   0.9450 
B( 61-C , 68-H ) :   0.9517 B( 62-C , 63-C ) :   0.8842 B( 62-C , 69-H ) :   0.9344 
B( 62-C , 70-H ) :   0.9702 B( 63-C , 64-C ) :   0.9178 B( 63-C , 71-H ) :   0.9341 
B( 63-C , 72-H ) :   0.9624 B( 64-C , 73-H ) :   0.9531 B( 64-C , 74-H ) :   0.9622 
B( 75-C , 76-C ) :   0.8984 B( 75-C , 79-C ) :   0.9336 B( 75-C , 80-H ) :   0.9521 
B( 75-C , 81-H ) :   0.9402 B( 76-C , 77-C ) :   0.9098 B( 76-C , 82-H ) :   0.9382 
B( 76-C , 83-H ) :   0.9587 B( 77-C , 78-C ) :   0.9086 B( 77-C , 84-H ) :   0.9407 
B( 77-C , 85-H ) :   0.9553 B( 78-C , 79-C ) :   0.9067 B( 78-C , 86-H ) :   0.9502 
B( 78-C , 87-H ) :   0.9565 B( 79-C , 88-H ) :   0.9493 B( 79-C , 89-H ) :   0.9537 



                *******************************************
                * RELAXED MP2 DENSITY POPULATION ANALYSIS *
                *******************************************

------------------------------------------------------------------------------
                           ORCA POPULATION ANALYSIS
------------------------------------------------------------------------------
Input electron density              ... MyMol.pmp2re
BaseName (.gbw .S,...)              ... MyMol

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.222555
   1 C :   -0.213135
   2 C :   -0.184181
   3 C :   -0.237285
   4 C :   -0.260112
   5 H :    0.110965
   6 H :    0.127672
   7 H :    0.105352
   8 H :    0.118227
   9 H :    0.077081
  10 H :    0.107113
  11 H :    0.128509
  12 H :    0.110795
  13 H :    0.117715
  14 H :    0.107144
  15 C :   -0.210032
  16 C :   -0.236036
  17 C :   -0.215804
  18 C :   -0.212857
  19 C :   -0.160626
  20 H :    0.093055
  21 H :    0.104076
  22 H :    0.111084
  23 H :    0.109887
  24 H :    0.095402
  25 H :    0.120800
  26 H :    0.107355
  27 H :    0.106347
  28 H :    0.106663
  29 H :    0.077997
  30 C :   -0.213301
  31 C :   -0.190040
  32 C :   -0.203419
  33 C :   -0.224749
  34 C :   -0.224690
  35 H :    0.105927
  36 H :    0.106451
  37 H :    0.100610
  38 H :    0.107911
  39 H :    0.093678
  40 H :    0.104477
  41 H :    0.105786
  42 H :    0.108833
  43 H :    0.108637
  44 H :    0.111905
  45 C :   -0.218672
  46 C :   -0.215475
  47 C :   -0.226792
  48 C :   -0.193645
  49 C :   -0.227375
  50 H :    0.110473
  51 H :    0.113193
  52 H :    0.104575
  53 H :    0.111253
  54 H :    0.121374
  55 H :    0.107588
  56 H :    0.110054
  57 H :    0.082155
  58 H :    0.111584
  59 H :    0.109317
  60 C :   -0.227898
  61 C :   -0.200618
  62 C :   -0.157909
  63 C :   -0.278776
  64 C :   -0.204883
  65 H :    0.102907
  66 H :    0.111195
  67 H :    0.106249
  68 H :    0.111084
  69 H :    0.139164
  70 H :    0.049699
  71 H :    0.110864
  72 H :    0.110565
  73 H :    0.122254
  74 H :    0.105866
  75 C :   -0.182565
  76 C :   -0.273966
  77 C :   -0.229785
  78 C :   -0.183531
  79 C :   -0.254092
  80 H :    0.116376
  81 H :    0.104385
  82 H :    0.129629
  83 H :    0.117781
  84 H :    0.112855
  85 H :    0.104848
  86 H :    0.117031
  87 H :    0.109348
  88 H :    0.114871
  89 H :    0.108813
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.270390
   1 C :   -0.257186
   2 C :   -0.280037
   3 C :   -0.267730
   4 C :   -0.281607
   5 H :    0.140153
   6 H :    0.129235
   7 H :    0.140103
   8 H :    0.134657
   9 H :    0.128472
  10 H :    0.141168
  11 H :    0.137977
  12 H :    0.135914
  13 H :    0.142071
  14 H :    0.122783
  15 C :   -0.255870
  16 C :   -0.255728
  17 C :   -0.271038
  18 C :   -0.257706
  19 C :   -0.280998
  20 H :    0.128709
  21 H :    0.140305
  22 H :    0.118755
  23 H :    0.130518
  24 H :    0.145959
  25 H :    0.125633
  26 H :    0.135339
  27 H :    0.134544
  28 H :    0.131343
  29 H :    0.129145
  30 C :   -0.261468
  31 C :   -0.254843
  32 C :   -0.277760
  33 C :   -0.267438
  34 C :   -0.272742
  35 H :    0.133377
  36 H :    0.133613
  37 H :    0.135172
  38 H :    0.127454
  39 H :    0.136501
  40 H :    0.140967
  41 H :    0.143736
  42 H :    0.118536
  43 H :    0.133895
  44 H :    0.133952
  45 C :   -0.255607
  46 C :   -0.253287
  47 C :   -0.264061
  48 C :   -0.284047
  49 C :   -0.259457
  50 H :    0.129262
  51 H :    0.125703
  52 H :    0.122670
  53 H :    0.129238
  54 H :    0.133030
  55 H :    0.142680
  56 H :    0.131514
  57 H :    0.136883
  58 H :    0.131851
  59 H :    0.135335
  60 C :   -0.247259
  61 C :   -0.279786
  62 C :   -0.280937
  63 C :   -0.293567
  64 C :   -0.246197
  65 H :    0.129767
  66 H :    0.129053
  67 H :    0.137295
  68 H :    0.134846
  69 H :    0.143847
  70 H :    0.155210
  71 H :    0.140448
  72 H :    0.129024
  73 H :    0.125347
  74 H :    0.131844
  75 C :   -0.258519
  76 C :   -0.288580
  77 C :   -0.284276
  78 C :   -0.266822
  79 C :   -0.276818
  80 H :    0.125296
  81 H :    0.148615
  82 H :    0.140512
  83 H :    0.141268
  84 H :    0.139554
  85 H :    0.137450
  86 H :    0.127931
  87 H :    0.134089
  88 H :    0.137013
  89 H :    0.135200

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.781342  s :     2.781342
      pz      :     1.008962  p :     3.028443
      px      :     0.993245
      py      :     1.026236
      dz2     :     0.107728  d :     0.414686
      dxz     :     0.104046
      dyz     :     0.073008
      dx2y2   :     0.037171
      dxy     :     0.092734
      f0      :     0.007622  f :     0.045919
      f+1     :     0.010128
      f-1     :     0.007735
      f+2     :     0.007182
      f-2     :     0.005021
      f+3     :     0.005865
      f-3     :     0.002367
  1 C s       :     2.807570  s :     2.807570
      pz      :     1.001364  p :     3.021136
      px      :     0.990052
      py      :     1.029721
      dz2     :     0.080056  d :     0.386935
      dxz     :     0.088204
      dyz     :     0.059769
      dx2y2   :     0.091658
      dxy     :     0.067248
      f0      :     0.004163  f :     0.041544
      f+1     :     0.009344
      f-1     :     0.004524
      f+2     :     0.005590
      f-2     :     0.006885
      f+3     :     0.005399
      f-3     :     0.005638
  2 C s       :     2.795364  s :     2.795364
      pz      :     1.006554  p :     3.028678
      px      :     0.995037
      py      :     1.027087
      dz2     :     0.108321  d :     0.412081
      dxz     :     0.092203
      dyz     :     0.069192
      dx2y2   :     0.085732
      dxy     :     0.056633
      f0      :     0.006640  f :     0.043914
      f+1     :     0.009678
      f-1     :     0.007613
      f+2     :     0.006259
      f-2     :     0.005724
      f+3     :     0.002810
      f-3     :     0.005190
  3 C s       :     2.797160  s :     2.797160
      pz      :     1.016992  p :     3.022151
      px      :     0.984530
      py      :     1.020629
      dz2     :     0.080160  d :     0.404831
      dxz     :     0.098811
      dyz     :     0.077043
      dx2y2   :     0.075400
      dxy     :     0.073417
      f0      :     0.009653  f :     0.043588
      f+1     :     0.007694
      f-1     :     0.005017
      f+2     :     0.005598
      f-2     :     0.005252
      f+3     :     0.004842
      f-3     :     0.005532
  4 C s       :     2.775240  s :     2.775240
      pz      :     1.022106  p :     3.043646
      px      :     0.998167
      py      :     1.023373
      dz2     :     0.087498  d :     0.415989
      dxz     :     0.098781
      dyz     :     0.092579
      dx2y2   :     0.072390
      dxy     :     0.064740
      f0      :     0.010100  f :     0.046732
      f+1     :     0.008494
      f-1     :     0.005736
      f+2     :     0.006231
      f-2     :     0.005424
      f+3     :     0.004965
      f-3     :     0.005782
  5 H s       :     0.798386  s :     0.798386
      pz      :     0.013307  p :     0.061462
      px      :     0.020533
      py      :     0.027622
  6 H s       :     0.802762  s :     0.802762
      pz      :     0.017060  p :     0.068003
      px      :     0.021567
      py      :     0.029376
  7 H s       :     0.800559  s :     0.800559
      pz      :     0.026888  p :     0.059339
      px      :     0.013361
      py      :     0.019090
  8 H s       :     0.802596  s :     0.802596
      pz      :     0.013711  p :     0.062747
      px      :     0.014629
      py      :     0.034406
  9 H s       :     0.805817  s :     0.805817
      pz      :     0.014445  p :     0.065712
      px      :     0.014802
      py      :     0.036464
 10 H s       :     0.795164  s :     0.795164
      pz      :     0.014236  p :     0.063668
      px      :     0.031978
      py      :     0.017454
 11 H s       :     0.798252  s :     0.798252
      pz      :     0.020461  p :     0.063771
      px      :     0.018298
      py      :     0.025012
 12 H s       :     0.802919  s :     0.802919
      pz      :     0.014950  p :     0.061167
      px      :     0.014603
      py      :     0.031615
 13 H s       :     0.796670  s :     0.796670
      pz      :     0.014980  p :     0.061260
      px      :     0.015195
      py      :     0.031084
 14 H s       :     0.802424  s :     0.802424
      pz      :     0.025678  p :     0.074793
      px      :     0.020037
      py      :     0.029078
 15 C s       :     2.781857  s :     2.781857
      pz      :     1.017292  p :     3.018138
      px      :     1.006935
      py      :     0.993911
      dz2     :     0.093672  d :     0.408806
      dxz     :     0.106126
      dyz     :     0.075412
      dx2y2   :     0.076974
      dxy     :     0.056622
      f0      :     0.008582  f :     0.047069
      f+1     :     0.007459
      f-1     :     0.011490
      f+2     :     0.005522
      f-2     :     0.004249
      f+3     :     0.005930
      f-3     :     0.003838
 16 C s       :     2.775277  s :     2.775277
      pz      :     1.000052  p :     3.023761
      px      :     1.021129
      py      :     1.002580
      dz2     :     0.097095  d :     0.410723
      dxz     :     0.065026
      dyz     :     0.097107
      dx2y2   :     0.070113
      dxy     :     0.081382
      f0      :     0.007695  f :     0.045967
      f+1     :     0.006745
      f-1     :     0.007484
      f+2     :     0.005029
      f-2     :     0.007719
      f+3     :     0.003813
      f-3     :     0.007482
 17 C s       :     2.768538  s :     2.768538
      pz      :     1.006931  p :     3.022898
      px      :     1.007476
      py      :     1.008491
      dz2     :     0.114544  d :     0.429536
      dxz     :     0.074803
      dyz     :     0.094540
      dx2y2   :     0.100511
      dxy     :     0.045140
      f0      :     0.008514  f :     0.050066
      f+1     :     0.007578
      f-1     :     0.009152
      f+2     :     0.007301
      f-2     :     0.009062
      f+3     :     0.005666
      f-3     :     0.002793
 18 C s       :     2.765270  s :     2.765270
      pz      :     1.000098  p :     3.014722
      px      :     1.010314
      py      :     1.004309
      dz2     :     0.064081  d :     0.428141
      dxz     :     0.099912
      dyz     :     0.103832
      dx2y2   :     0.071902
      dxy     :     0.088414
      f0      :     0.008591  f :     0.049572
      f+1     :     0.005313
      f-1     :     0.008192
      f+2     :     0.006452
      f-2     :     0.007281
      f+3     :     0.004538
      f-3     :     0.009204
 19 C s       :     2.748677  s :     2.748677
      pz      :     1.009196  p :     3.035394
      px      :     1.022945
      py      :     1.003253
      dz2     :     0.103748  d :     0.443724
      dxz     :     0.075250
      dyz     :     0.119120
      dx2y2   :     0.097842
      dxy     :     0.047764
      f0      :     0.008849  f :     0.053203
      f+1     :     0.011449
      f-1     :     0.009632
      f+2     :     0.005328
      f-2     :     0.006499
      f+3     :     0.005632
      f-3     :     0.005814
 20 H s       :     0.803741  s :     0.803741
      pz      :     0.021091  p :     0.067550
      px      :     0.031275
      py      :     0.015184
 21 H s       :     0.797758  s :     0.797758
      pz      :     0.014358  p :     0.061937
      px      :     0.015601
      py      :     0.031977
 22 H s       :     0.804117  s :     0.804117
      pz      :     0.019098  p :     0.077127
      px      :     0.035966
      py      :     0.022064
 23 H s       :     0.807002  s :     0.807002
      pz      :     0.029162  p :     0.062480
      px      :     0.015197
      py      :     0.018121
 24 H s       :     0.791406  s :     0.791406
      pz      :     0.014931  p :     0.062635
      px      :     0.034002
      py      :     0.013702
 25 H s       :     0.806312  s :     0.806312
      pz      :     0.015030  p :     0.068055
      px      :     0.017036
      py      :     0.035988
 26 H s       :     0.797723  s :     0.797723
      pz      :     0.021563  p :     0.066938
      px      :     0.027216
      py      :     0.018159
 27 H s       :     0.800024  s :     0.800024
      pz      :     0.020812  p :     0.065432
      px      :     0.022255
      py      :     0.022364
 28 H s       :     0.802069  s :     0.802069
      pz      :     0.019786  p :     0.066587
      px      :     0.016564
      py      :     0.030237
 29 H s       :     0.792603  s :     0.792603
      pz      :     0.019762  p :     0.078252
      px      :     0.039498
      py      :     0.018992
 30 C s       :     2.763481  s :     2.763481
      pz      :     1.004375  p :     3.012300
      px      :     0.989584
      py      :     1.018341
      dz2     :     0.093713  d :     0.435667
      dxz     :     0.117234
      dyz     :     0.075624
      dx2y2   :     0.082354
      dxy     :     0.066742
      f0      :     0.009631  f :     0.050019
      f+1     :     0.008903
      f-1     :     0.005201
      f+2     :     0.006397
      f-2     :     0.009129
      f+3     :     0.005038
      f-3     :     0.005720
 31 C s       :     2.764832  s :     2.764832
      pz      :     1.006996  p :     3.030383
      px      :     0.999641
      py      :     1.023746
      dz2     :     0.067404  d :     0.410650
      dxz     :     0.095307
      dyz     :     0.100211
      dx2y2   :     0.087060
      dxy     :     0.060667
      f0      :     0.007225  f :     0.048977
      f+1     :     0.011876
      f-1     :     0.004198
      f+2     :     0.007339
      f-2     :     0.006863
      f+3     :     0.004070
      f-3     :     0.007408
 32 C s       :     2.760011  s :     2.760011
      pz      :     1.000790  p :     3.016923
      px      :     0.998187
      py      :     1.017946
      dz2     :     0.110498  d :     0.449286
      dxz     :     0.096623
      dyz     :     0.095732
      dx2y2   :     0.075495
      dxy     :     0.070938
      f0      :     0.011116  f :     0.051540
      f+1     :     0.008301
      f-1     :     0.005199
      f+2     :     0.010438
      f-2     :     0.007514
      f+3     :     0.003579
      f-3     :     0.005393
 33 C s       :     2.765391  s :     2.765391
      pz      :     1.011292  p :     3.013362
      px      :     1.000470
      py      :     1.001600
      dz2     :     0.099403  d :     0.437749
      dxz     :     0.097054
      dyz     :     0.060301
      dx2y2   :     0.096530
      dxy     :     0.084460
      f0      :     0.006595  f :     0.050936
      f+1     :     0.007765
      f-1     :     0.007313
      f+2     :     0.009033
      f-2     :     0.006208
      f+3     :     0.006281
      f-3     :     0.007742
 34 C s       :     2.760108  s :     2.760108
      pz      :     1.009180  p :     3.022272
      px      :     0.997274
      py      :     1.015818
      dz2     :     0.089804  d :     0.438421
      dxz     :     0.108613
      dyz     :     0.065926
      dx2y2   :     0.079723
      dxy     :     0.094355
      f0      :     0.008313  f :     0.051941
      f+1     :     0.009532
      f-1     :     0.006108
      f+2     :     0.007560
      f-2     :     0.006739
      f+3     :     0.007268
      f-3     :     0.006420
 35 H s       :     0.798181  s :     0.798181
      pz      :     0.017041  p :     0.068441
      px      :     0.017190
      py      :     0.034210
 36 H s       :     0.798954  s :     0.798954
      pz      :     0.022344  p :     0.067433
      px      :     0.024993
      py      :     0.020096
 37 H s       :     0.800740  s :     0.800740
      pz      :     0.025101  p :     0.064088
      px      :     0.013730
      py      :     0.025256
 38 H s       :     0.796884  s :     0.796884
      pz      :     0.019144  p :     0.075662
      px      :     0.019847
      py      :     0.036670
 39 H s       :     0.798017  s :     0.798017
      pz      :     0.015258  p :     0.065483
      px      :     0.029867
      py      :     0.020357
 40 H s       :     0.789972  s :     0.789972
      pz      :     0.020445  p :     0.069061
      px      :     0.016806
      py      :     0.031810
 41 H s       :     0.804069  s :     0.804069
      pz      :     0.010616  p :     0.052195
      px      :     0.012180
      py      :     0.029399
 42 H s       :     0.803952  s :     0.803952
      pz      :     0.033965  p :     0.077512
      px      :     0.019888
      py      :     0.023660
 43 H s       :     0.800566  s :     0.800566
      pz      :     0.015343  p :     0.065539
      px      :     0.017809
      py      :     0.032387
 44 H s       :     0.799670  s :     0.799670
      pz      :     0.024541  p :     0.066378
      px      :     0.020841
      py      :     0.020997
 45 C s       :     2.767522  s :     2.767522
      pz      :     1.005395  p :     3.031508
      px      :     1.002143
      py      :     1.023970
      dz2     :     0.093370  d :     0.410511
      dxz     :     0.090850
      dyz     :     0.076119
      dx2y2   :     0.075633
      dxy     :     0.074539
      f0      :     0.009552  f :     0.046066
      f+1     :     0.006422
      f-1     :     0.004827
      f+2     :     0.007178
      f-2     :     0.007574
      f+3     :     0.004337
      f-3     :     0.006176
 46 C s       :     2.780959  s :     2.780959
      pz      :     1.003449  p :     3.021158
      px      :     0.992881
      py      :     1.024828
      dz2     :     0.097309  d :     0.406012
      dxz     :     0.076392
      dyz     :     0.063309
      dx2y2   :     0.078757
      dxy     :     0.090246
      f0      :     0.005535  f :     0.045157
      f+1     :     0.006703
      f-1     :     0.007053
      f+2     :     0.008766
      f-2     :     0.004421
      f+3     :     0.007432
      f-3     :     0.005248
 47 C s       :     2.785660  s :     2.785660
      pz      :     1.005207  p :     3.020308
      px      :     0.999869
      py      :     1.015232
      dz2     :     0.085960  d :     0.412581
      dxz     :     0.100827
      dyz     :     0.086019
      dx2y2   :     0.064373
      dxy     :     0.075401
      f0      :     0.008106  f :     0.045511
      f+1     :     0.008601
      f-1     :     0.006632
      f+2     :     0.005297
      f-2     :     0.006435
      f+3     :     0.004731
      f-3     :     0.005709
 48 C s       :     2.758858  s :     2.758858
      pz      :     1.004841  p :     3.030584
      px      :     1.005068
      py      :     1.020675
      dz2     :     0.095594  d :     0.444246
      dxz     :     0.088287
      dyz     :     0.111537
      dx2y2   :     0.075780
      dxy     :     0.073048
      f0      :     0.007611  f :     0.050360
      f+1     :     0.011091
      f-1     :     0.006657
      f+2     :     0.007760
      f-2     :     0.005526
      f+3     :     0.004881
      f-3     :     0.006834
 49 C s       :     2.770906  s :     2.770906
      pz      :     1.006217  p :     3.019137
      px      :     1.000144
      py      :     1.012776
      dz2     :     0.096014  d :     0.420697
      dxz     :     0.092014
      dyz     :     0.049983
      dx2y2   :     0.101096
      dxy     :     0.081591
      f0      :     0.004802  f :     0.048716
      f+1     :     0.008893
      f-1     :     0.006428
      f+2     :     0.005034
      f-2     :     0.009167
      f+3     :     0.009283
      f-3     :     0.005107
 50 H s       :     0.802413  s :     0.802413
      pz      :     0.018068  p :     0.068325
      px      :     0.017562
      py      :     0.032695
 51 H s       :     0.800468  s :     0.800468
      pz      :     0.018660  p :     0.073829
      px      :     0.032496
      py      :     0.022672
 52 H s       :     0.807190  s :     0.807190
      pz      :     0.015769  p :     0.070139
      px      :     0.020596
      py      :     0.033774
 53 H s       :     0.805778  s :     0.805778
      pz      :     0.031383  p :     0.064984
      px      :     0.014694
      py      :     0.018906
 54 H s       :     0.803855  s :     0.803855
      pz      :     0.014666  p :     0.063116
      px      :     0.015953
      py      :     0.032496
 55 H s       :     0.796934  s :     0.796934
      pz      :     0.019645  p :     0.060386
      px      :     0.017481
      py      :     0.023260
 56 H s       :     0.799683  s :     0.799683
      pz      :     0.023297  p :     0.068804
      px      :     0.016789
      py      :     0.028717
 57 H s       :     0.795960  s :     0.795960
      pz      :     0.015368  p :     0.067157
      px      :     0.029698
      py      :     0.022091
 58 H s       :     0.799199  s :     0.799199
      pz      :     0.032689  p :     0.068950
      px      :     0.017842
      py      :     0.018419
 59 H s       :     0.802724  s :     0.802724
      pz      :     0.013322  p :     0.061941
      px      :     0.015793
      py      :     0.032827
 60 C s       :     2.781925  s :     2.781925
      pz      :     1.027719  p :     3.023799
      px      :     1.003446
      py      :     0.992634
      dz2     :     0.051544  d :     0.396615
      dxz     :     0.092501
      dyz     :     0.064132
      dx2y2   :     0.094572
      dxy     :     0.093866
      f0      :     0.005022  f :     0.044919
      f+1     :     0.005081
      f-1     :     0.004444
      f+2     :     0.005268
      f-2     :     0.006314
      f+3     :     0.007839
      f-3     :     0.010951
 61 C s       :     2.774273  s :     2.774273
      pz      :     1.014421  p :     3.017246
      px      :     1.002807
      py      :     1.000019
      dz2     :     0.046933  d :     0.439254
      dxz     :     0.074870
      dyz     :     0.106829
      dx2y2   :     0.104278
      dxy     :     0.106345
      f0      :     0.005468  f :     0.049014
      f+1     :     0.004421
      f-1     :     0.005419
      f+2     :     0.005374
      f-2     :     0.006899
      f+3     :     0.009828
      f-3     :     0.011604
 62 C s       :     2.778553  s :     2.778553
      pz      :     1.013274  p :     3.021168
      px      :     1.002637
      py      :     1.005257
      dz2     :     0.080820  d :     0.432519
      dxz     :     0.077820
      dyz     :     0.060094
      dx2y2   :     0.096955
      dxy     :     0.116829
      f0      :     0.006317  f :     0.048698
      f+1     :     0.004238
      f-1     :     0.005533
      f+2     :     0.006597
      f-2     :     0.005259
      f+3     :     0.012034
      f-3     :     0.008719
 63 C s       :     2.769516  s :     2.769516
      pz      :     1.004645  p :     3.022949
      px      :     1.013016
      py      :     1.005288
      dz2     :     0.088465  d :     0.450659
      dxz     :     0.074145
      dyz     :     0.073397
      dx2y2   :     0.095328
      dxy     :     0.119325
      f0      :     0.005904  f :     0.050442
      f+1     :     0.003562
      f-1     :     0.005715
      f+2     :     0.006649
      f-2     :     0.009358
      f+3     :     0.011409
      f-3     :     0.007844
 64 C s       :     2.775136  s :     2.775136
      pz      :     1.029281  p :     3.023428
      px      :     1.000355
      py      :     0.993792
      dz2     :     0.047441  d :     0.401526
      dxz     :     0.069596
      dyz     :     0.096550
      dx2y2   :     0.089874
      dxy     :     0.098065
      f0      :     0.004092  f :     0.046107
      f+1     :     0.006042
      f-1     :     0.005872
      f+2     :     0.005129
      f-2     :     0.005159
      f+3     :     0.010685
      f-3     :     0.009128
 65 H s       :     0.805241  s :     0.805241
      pz      :     0.032505  p :     0.064993
      px      :     0.018362
      py      :     0.014126
 66 H s       :     0.800845  s :     0.800845
      pz      :     0.027247  p :     0.070102
      px      :     0.025736
      py      :     0.017120
 67 H s       :     0.801531  s :     0.801531
      pz      :     0.027082  p :     0.061174
      px      :     0.014783
      py      :     0.019309
 68 H s       :     0.802550  s :     0.802550
      pz      :     0.028996  p :     0.062604
      px      :     0.013587
      py      :     0.020022
 69 H s       :     0.796677  s :     0.796677
      pz      :     0.016623  p :     0.059476
      px      :     0.024592
      py      :     0.018261
 70 H s       :     0.782409  s :     0.782409
      pz      :     0.034016  p :     0.062381
      px      :     0.014474
      py      :     0.013890
 71 H s       :     0.803708  s :     0.803708
      pz      :     0.031512  p :     0.055844
      px      :     0.013029
      py      :     0.011303
 72 H s       :     0.798590  s :     0.798590
      pz      :     0.023503  p :     0.072386
      px      :     0.025074
      py      :     0.023809
 73 H s       :     0.804475  s :     0.804475
      pz      :     0.030041  p :     0.070177
      px      :     0.018436
      py      :     0.021701
 74 H s       :     0.800556  s :     0.800556
      pz      :     0.029656  p :     0.067600
      px      :     0.015756
      py      :     0.022188
 75 C s       :     2.780065  s :     2.780065
      pz      :     1.010771  p :     3.013583
      px      :     1.003993
      py      :     0.998818
      dz2     :     0.092562  d :     0.417328
      dxz     :     0.075258
      dyz     :     0.080088
      dx2y2   :     0.067793
      dxy     :     0.101627
      f0      :     0.006213  f :     0.047544
      f+1     :     0.006766
      f-1     :     0.006901
      f+2     :     0.007344
      f-2     :     0.006099
      f+3     :     0.005406
      f-3     :     0.008815
 76 C s       :     2.776461  s :     2.776461
      pz      :     1.007583  p :     3.026156
      px      :     1.018120
      py      :     1.000453
      dz2     :     0.077765  d :     0.436853
      dxz     :     0.071167
      dyz     :     0.120552
      dx2y2   :     0.081516
      dxy     :     0.085854
      f0      :     0.007633  f :     0.049110
      f+1     :     0.005111
      f-1     :     0.009034
      f+2     :     0.006610
      f-2     :     0.006315
      f+3     :     0.006225
      f-3     :     0.008182
 77 C s       :     2.766234  s :     2.766234
      pz      :     1.004976  p :     3.018356
      px      :     1.005397
      py      :     1.007983
      dz2     :     0.107722  d :     0.449031
      dxz     :     0.055005
      dyz     :     0.093859
      dx2y2   :     0.104126
      dxy     :     0.088318
      f0      :     0.005033  f :     0.050656
      f+1     :     0.006240
      f-1     :     0.008585
      f+2     :     0.008356
      f-2     :     0.007398
      f+3     :     0.008669
      f-3     :     0.006374
 78 C s       :     2.758832  s :     2.758832
      pz      :     1.016641  p :     3.026890
      px      :     1.016003
      py      :     0.994246
      dz2     :     0.070245  d :     0.431847
      dxz     :     0.096032
      dyz     :     0.094614
      dx2y2   :     0.078896
      dxy     :     0.092061
      f0      :     0.007696  f :     0.049253
      f+1     :     0.005504
      f-1     :     0.006563
      f+2     :     0.008380
      f-2     :     0.006883
      f+3     :     0.007644
      f-3     :     0.006584
 79 C s       :     2.773567  s :     2.773567
      pz      :     1.014189  p :     3.015701
      px      :     1.001376
      py      :     1.000137
      dz2     :     0.086995  d :     0.440396
      dxz     :     0.056836
      dyz     :     0.087122
      dx2y2   :     0.119384
      dxy     :     0.090059
      f0      :     0.005171  f :     0.047154
      f+1     :     0.004316
      f-1     :     0.006604
      f+2     :     0.007644
      f-2     :     0.006373
      f+3     :     0.009560
      f-3     :     0.007485
 80 H s       :     0.804377  s :     0.804377
      pz      :     0.031649  p :     0.070326
      px      :     0.020890
      py      :     0.017788
 81 H s       :     0.798664  s :     0.798664
      pz      :     0.011233  p :     0.052721
      px      :     0.024314
      py      :     0.017174
 82 H s       :     0.803128  s :     0.803128
      pz      :     0.023488  p :     0.056360
      px      :     0.012525
      py      :     0.020347
 83 H s       :     0.793054  s :     0.793054
      pz      :     0.018324  p :     0.065678
      px      :     0.030729
      py      :     0.016625
 84 H s       :     0.799621  s :     0.799621
      pz      :     0.031570  p :     0.060825
      px      :     0.016521
      py      :     0.012734
 85 H s       :     0.799238  s :     0.799238
      pz      :     0.013761  p :     0.063311
      px      :     0.034821
      py      :     0.014729
 86 H s       :     0.801886  s :     0.801886
      pz      :     0.019802  p :     0.070183
      px      :     0.019550
      py      :     0.030832
 87 H s       :     0.799079  s :     0.799079
      pz      :     0.022820  p :     0.066832
      px      :     0.026863
      py      :     0.017148
 88 H s       :     0.800253  s :     0.800253
      pz      :     0.016834  p :     0.062734
      px      :     0.032908
      py      :     0.012992
 89 H s       :     0.802481  s :     0.802481
      pz      :     0.032610  p :     0.062319
      px      :     0.014505
      py      :     0.015204


                      *****************************
                      * 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      6.2226     6.0000    -0.2226     3.9974     3.6760     0.3214
  1 C      6.2131     6.0000    -0.2131     4.0284     3.6959     0.3325
  2 C      6.1842     6.0000    -0.1842     3.9357     3.6076     0.3281
  3 C      6.2373     6.0000    -0.2373     4.0202     3.6906     0.3295
  4 C      6.2601     6.0000    -0.2601     4.0092     3.6873     0.3218
  5 H      0.8890     1.0000     0.1110     0.9733     0.9205     0.0528
  6 H      0.8723     1.0000     0.1277     0.9774     0.9275     0.0499
  7 H      0.8946     1.0000     0.1054     0.9885     0.9340     0.0545
  8 H      0.8818     1.0000     0.1182     0.9763     0.9250     0.0513
  9 H      0.9229     1.0000     0.0771     0.9955     0.9392     0.0563
 10 H      0.8929     1.0000     0.1071     0.9880     0.9354     0.0526
 11 H      0.8715     1.0000     0.1285     0.9744     0.9233     0.0511
 12 H      0.8892     1.0000     0.1108     0.9774     0.9249     0.0525
 13 H      0.8823     1.0000     0.1177     0.9748     0.9228     0.0521
 14 H      0.8929     1.0000     0.1071     0.9799     0.9315     0.0484
 15 C      6.2100     6.0000    -0.2100     3.9626     3.6427     0.3200
 16 C      6.2360     6.0000    -0.2360     3.9815     3.6654     0.3161
 17 C      6.2158     6.0000    -0.2158     3.9835     3.6717     0.3119
 18 C      6.2129     6.0000    -0.2129     4.0111     3.7017     0.3094
 19 C      6.1606     6.0000    -0.1606     3.9652     3.6610     0.3042
 20 H      0.9069     1.0000     0.0931     0.9953     0.9422     0.0531
 21 H      0.8959     1.0000     0.1041     0.9804     0.9273     0.0531
 22 H      0.8889     1.0000     0.1111     0.9767     0.9291     0.0476
 23 H      0.8901     1.0000     0.1099     0.9798     0.9279     0.0519
 24 H      0.9046     1.0000     0.0954     0.9767     0.9231     0.0537
 25 H      0.8792     1.0000     0.1208     0.9760     0.9274     0.0486
 26 H      0.8926     1.0000     0.1074     0.9760     0.9262     0.0498
 27 H      0.8937     1.0000     0.1063     0.9826     0.9324     0.0502
 28 H      0.8933     1.0000     0.1067     0.9810     0.9321     0.0489
 29 H      0.9220     1.0000     0.0780     0.9980     0.9466     0.0514
 30 C      6.2133     6.0000    -0.2133     3.9959     3.6826     0.3133
 31 C      6.1900     6.0000    -0.1900     3.9773     3.6646     0.3127
 32 C      6.2034     6.0000    -0.2034     3.9611     3.6478     0.3132
 33 C      6.2247     6.0000    -0.2247     3.9811     3.6668     0.3142
 34 C      6.2247     6.0000    -0.2247     3.9826     3.6728     0.3097
 35 H      0.8941     1.0000     0.1059     0.9800     0.9306     0.0494
 36 H      0.8935     1.0000     0.1065     0.9845     0.9340     0.0506
 37 H      0.8994     1.0000     0.1006     0.9935     0.9416     0.0519
 38 H      0.8921     1.0000     0.1079     0.9896     0.9427     0.0469
 39 H      0.9063     1.0000     0.0937     0.9918     0.9403     0.0516
 40 H      0.8955     1.0000     0.1045     0.9792     0.9288     0.0504
 41 H      0.8942     1.0000     0.1058     0.9765     0.9208     0.0557
 42 H      0.8912     1.0000     0.1088     0.9852     0.9388     0.0464
 43 H      0.8914     1.0000     0.1086     0.9774     0.9270     0.0505
 44 H      0.8881     1.0000     0.1119     0.9789     0.9293     0.0496
 45 C      6.2187     6.0000    -0.2187     3.9926     3.6814     0.3112
 46 C      6.2155     6.0000    -0.2155     3.9875     3.6711     0.3164
 47 C      6.2268     6.0000    -0.2268     3.9895     3.6694     0.3201
 48 C      6.1936     6.0000    -0.1936     3.9840     3.6745     0.3095
 49 C      6.2274     6.0000    -0.2274     4.0086     3.6953     0.3133
 50 H      0.8895     1.0000     0.1105     0.9779     0.9280     0.0499
 51 H      0.8868     1.0000     0.1132     0.9783     0.9298     0.0485
 52 H      0.8954     1.0000     0.1046     0.9787     0.9292     0.0495
 53 H      0.8887     1.0000     0.1113     0.9767     0.9262     0.0506
 54 H      0.8786     1.0000     0.1214     0.9783     0.9279     0.0504
 55 H      0.8924     1.0000     0.1076     0.9756     0.9219     0.0537
 56 H      0.8899     1.0000     0.1101     0.9764     0.9267     0.0497
 57 H      0.9178     1.0000     0.0822     0.9889     0.9355     0.0534
 58 H      0.8884     1.0000     0.1116     0.9802     0.9313     0.0489
 59 H      0.8907     1.0000     0.1093     0.9760     0.9248     0.0512
 60 C      6.2279     6.0000    -0.2279     4.0188     3.7007     0.3181
 61 C      6.2006     6.0000    -0.2006     3.9983     3.6798     0.3186
 62 C      6.1579     6.0000    -0.1579     3.9497     3.6284     0.3212
 63 C      6.2788     6.0000    -0.2788     3.9829     3.6616     0.3213
 64 C      6.2049     6.0000    -0.2049     4.0243     3.7107     0.3136
 65 H      0.8971     1.0000     0.1029     0.9830     0.9309     0.0521
 66 H      0.8888     1.0000     0.1112     0.9817     0.9326     0.0491
 67 H      0.8938     1.0000     0.1062     0.9760     0.9240     0.0520
 68 H      0.8889     1.0000     0.1111     0.9769     0.9247     0.0523
 69 H      0.8608     1.0000     0.1392     0.9740     0.9227     0.0513
 70 H      0.9503     1.0000     0.0497     1.0129     0.9552     0.0577
 71 H      0.8891     1.0000     0.1109     0.9711     0.9166     0.0545
 72 H      0.8894     1.0000     0.1106     0.9696     0.9206     0.0490
 73 H      0.8777     1.0000     0.1223     0.9788     0.9312     0.0475
 74 H      0.8941     1.0000     0.1059     0.9787     0.9285     0.0501
 75 C      6.1826     6.0000    -0.1826     4.0055     3.6915     0.3140
 76 C      6.2740     6.0000    -0.2740     3.9898     3.6646     0.3252
 77 C      6.2298     6.0000    -0.2298     3.9887     3.6688     0.3199
 78 C      6.1835     6.0000    -0.1835     3.9770     3.6693     0.3077
 79 C      6.2541     6.0000    -0.2541     4.0128     3.6934     0.3194
 80 H      0.8836     1.0000     0.1164     0.9765     0.9284     0.0480
 81 H      0.8956     1.0000     0.1044     0.9767     0.9209     0.0558
 82 H      0.8704     1.0000     0.1296     0.9659     0.9124     0.0535
 83 H      0.8822     1.0000     0.1178     0.9613     0.9084     0.0530
 84 H      0.8871     1.0000     0.1129     0.9730     0.9210     0.0520
 85 H      0.8952     1.0000     0.1048     0.9666     0.9135     0.0530
 86 H      0.8830     1.0000     0.1170     0.9805     0.9324     0.0481
 87 H      0.8907     1.0000     0.1093     0.9787     0.9278     0.0509
 88 H      0.8851     1.0000     0.1149     0.9702     0.9176     0.0526
 89 H      0.8912     1.0000     0.1088     0.9740     0.9208     0.0532

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9355 B(  0-C ,  4-C ) :   0.9192 B(  0-C ,  5-H ) :   0.9298 
B(  0-C ,  6-H ) :   0.9407 B(  1-C ,  2-C ) :   0.9195 B(  1-C ,  7-H ) :   0.9375 
B(  1-C ,  8-H ) :   0.9212 B(  2-C ,  3-C ) :   0.9143 B(  2-C ,  9-H ) :   0.9315 
B(  2-C , 10-H ) :   0.9256 B(  3-C ,  4-C ) :   0.9327 B(  3-C , 11-H ) :   0.9294 
B(  3-C , 12-H ) :   0.9315 B(  4-C , 13-H ) :   0.9266 B(  4-C , 14-H ) :   0.9398 
B( 15-C , 16-C ) :   0.9026 B( 15-C , 19-C ) :   0.9084 B( 15-C , 20-H ) :   0.9411 
B( 15-C , 21-H ) :   0.9324 B( 16-C , 17-C ) :   0.9077 B( 16-C , 22-H ) :   0.9568 
B( 16-C , 23-H ) :   0.9317 B( 17-C , 18-C ) :   0.9307 B( 17-C , 24-H ) :   0.9438 
B( 17-C , 25-H ) :   0.9321 B( 18-C , 19-C ) :   0.9104 B( 18-C , 26-H ) :   0.9461 
B( 18-C , 27-H ) :   0.9353 B( 19-C , 28-H ) :   0.9384 B( 19-C , 29-H ) :   0.9543 
B( 30-C , 31-C ) :   0.9156 B( 30-C , 34-C ) :   0.9159 B( 30-C , 35-H ) :   0.9422 
B( 30-C , 36-H ) :   0.9419 B( 31-C , 32-C ) :   0.9050 B( 31-C , 37-H ) :   0.9321 
B( 31-C , 38-H ) :   0.9438 B( 32-C , 33-C ) :   0.9113 B( 32-C , 39-H ) :   0.9303 
B( 32-C , 40-H ) :   0.9475 B( 33-C , 34-C ) :   0.9200 B( 33-C , 41-H ) :   0.9208 
B( 33-C , 42-H ) :   0.9543 B( 34-C , 43-H ) :   0.9375 B( 34-C , 44-H ) :   0.9396 
B( 45-C , 46-C ) :   0.9122 B( 45-C , 49-C ) :   0.9187 B( 45-C , 50-H ) :   0.9439 
B( 45-C , 51-H ) :   0.9463 B( 46-C , 47-C ) :   0.9147 B( 46-C , 52-H ) :   0.9444 
B( 46-C , 53-H ) :   0.9372 B( 47-C , 48-C ) :   0.9211 B( 47-C , 54-H ) :   0.9315 
B( 47-C , 55-H ) :   0.9362 B( 48-C , 49-C ) :   0.9229 B( 48-C , 56-H ) :   0.9353 
B( 48-C , 57-H ) :   0.9380 B( 49-C , 58-H ) :   0.9408 B( 49-C , 59-H ) :   0.9401 
B( 60-C , 61-C ) :   0.9300 B( 60-C , 64-C ) :   0.9261 B( 60-C , 65-H ) :   0.9355 
B( 60-C , 66-H ) :   0.9417 B( 61-C , 62-C ) :   0.9132 B( 61-C , 67-H ) :   0.9278 
B( 61-C , 68-H ) :   0.9360 B( 62-C , 63-C ) :   0.8971 B( 62-C , 69-H ) :   0.9139 
B( 62-C , 70-H ) :   0.9566 B( 63-C , 64-C ) :   0.9254 B( 63-C , 71-H ) :   0.9153 
B( 63-C , 72-H ) :   0.9513 B( 64-C , 73-H ) :   0.9417 B( 64-C , 74-H ) :   0.9468 
B( 75-C , 76-C ) :   0.9108 B( 75-C , 79-C ) :   0.9487 B( 75-C , 80-H ) :   0.9428 
B( 75-C , 81-H ) :   0.9201 B( 76-C , 77-C ) :   0.9223 B( 76-C , 82-H ) :   0.9209 
B( 76-C , 83-H ) :   0.9451 B( 77-C , 78-C ) :   0.9207 B( 77-C , 84-H ) :   0.9237 
B( 77-C , 85-H ) :   0.9381 B( 78-C , 79-C ) :   0.9175 B( 78-C , 86-H ) :   0.9346 
B( 78-C , 87-H ) :   0.9442 B( 79-C , 88-H ) :   0.9310 B( 79-C , 89-H ) :   0.9362 



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

Total time                : 1771.403 sec
Integral trafo            :   18.785 sec (  1.1%)
FC preparation            :   40.434 sec (  2.3%)
I/O of integrals          :    0.605 sec (  0.0%)
K(i,j) Operators          :  102.398 sec (  5.8%)
T(i,j) pair energies      :    9.074 sec (  0.5%)
V-calculation             :    0.127 sec (  0.0%)
V**(-1/2)                 :    0.896 sec (  0.1%)
Gamma(ia|P)               :   93.652 sec (  5.3%)
Gamma-Trafo               :    6.658 sec (  0.4%)
D(virtual)                :    2.765 sec (  0.2%)
D(internal)               :  247.660 sec ( 14.0%)
W(virtual)                :    5.527 sec (  0.3%)
W(internal)               :  516.518 sec ( 29.2%)
L(virtual)                :   87.421 sec (  4.9%)
L(internal)               :    3.228 sec (  0.2%)
G(D)                      :   23.020 sec (  1.3%)
G(Z)                      :   23.929 sec (  1.4%)
Z-Vector Solution         :   68.809 sec (  3.9%)
3-Index Derivative        :  121.155 sec (  6.8%)
2-Index Derivative        :    1.206 sec (  0.1%)
Separable Gradient (RIJ)  :   24.888 sec (  1.4%)
Separable Gradient (COSX) :  183.040 sec ( 10.3%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.270988480 Eh
---------------------------------------

The final MP2 gradient
  0:   0.00241944  -0.05064681   0.01879809
  1:   0.00209698   0.03043208   0.00038939
  2:   0.00259570  -0.00480491   0.01097914
  3:   0.00783628   0.00847529   0.00891592
  4:   0.03385520   0.04016800   0.00263486
  5:   0.00368228   0.01455935   0.00092042
  6:  -0.00120082   0.00684236   0.00225862
  7:   0.01597185  -0.02452973  -0.01378027
  8:  -0.01747375   0.01312426   0.00046455
  9:  -0.00595188  -0.01270304  -0.00472378
 10:  -0.02283751   0.00918844  -0.00530901
 11:  -0.00745562  -0.01284761  -0.00381103
 12:  -0.00813633   0.01657747   0.00083536
 13:   0.00877342  -0.01600452  -0.00100288
 14:  -0.02297122  -0.02214492  -0.01987159
 15:   0.03490392   0.00340546   0.01886325
 16:  -0.05309472   0.01345976   0.01488477
 17:   0.03644712   0.00893731   0.00068651
 18:   0.00146217  -0.01160732  -0.00260735
 19:   0.01171882  -0.01197675  -0.00174498
 20:  -0.00296789   0.00896747   0.00252067
 21:  -0.00282457  -0.01846310   0.02258567
 22:   0.04245846   0.02363390   0.01194787
 23:  -0.00414838   0.00340269  -0.01227784
 24:  -0.00980364  -0.01477448  -0.00877581
 25:  -0.01068912  -0.00807084  -0.00313835
 26:   0.00437952  -0.00240997  -0.01225539
 27:   0.00114156   0.00055680  -0.00723718
 28:  -0.00243676   0.00808537  -0.00433117
 29:  -0.04442940  -0.00227421  -0.01908814
 30:   0.00122647  -0.00418709  -0.02489280
 31:  -0.01992667  -0.03703381   0.02997963
 32:   0.01831793  -0.01606357   0.00764151
 33:   0.00282224  -0.07512767  -0.02662783
 34:  -0.00534875  -0.01431743  -0.00405813
 35:  -0.00965118   0.01422938  -0.00759854
 36:  -0.01461207   0.00994870  -0.00896312
 37:   0.00334315   0.00931330   0.00685666
 38:   0.00343929   0.03552640  -0.03135300
 39:   0.00352027   0.00749619   0.00015163
 40:   0.01505020   0.01841845  -0.00900755
 41:  -0.01769909   0.03796674   0.00074860
 42:   0.01790660   0.02007169   0.05036134
 43:  -0.00218991  -0.00439972   0.00305154
 44:   0.00192859  -0.00286679   0.01334527
 45:   0.01406693  -0.00513354   0.01675531
 46:   0.02290229  -0.00704458  -0.00798136
 47:   0.00084453  -0.02043838   0.03292477
 48:   0.01544741  -0.00609286  -0.00964252
 49:  -0.01520863  -0.01206160   0.01777712
 50:   0.00064135  -0.01323511   0.00313806
 51:  -0.02522289   0.01185259  -0.02499681
 52:  -0.01300205   0.01498196  -0.00253409
 53:   0.00490791   0.00182258  -0.00144493
 54:  -0.00202727  -0.00990415  -0.00442242
 55:   0.00218694   0.01548568  -0.01422588
 56:  -0.00121588   0.02034235  -0.00053635
 57:   0.01428560   0.00340409   0.01091526
 58:  -0.00736269  -0.00302706  -0.01570338
 59:  -0.01037396   0.00883966  -0.00008289
 60:   0.01963067  -0.01560561   0.00759055
 61:  -0.00440331   0.03335409  -0.00550944
 62:   0.03081728  -0.00534219   0.02439207
 63:   0.00713709  -0.00381466  -0.05553735
 64:  -0.01798297   0.03659356   0.02580531
 65:  -0.00123393  -0.00434423  -0.00635798
 66:  -0.01921433  -0.00795491  -0.00713147
 67:   0.01244359  -0.00117632   0.01110530
 68:  -0.00334934  -0.00244787  -0.01124863
 69:  -0.02865324  -0.00751526   0.00450784
 70:  -0.00487418   0.00837010  -0.01890521
 71:  -0.00586095   0.00793703   0.03175386
 72:   0.02923853  -0.01650614   0.00533558
 73:  -0.00743593  -0.01103529  -0.01248914
 74:  -0.00804702  -0.01020262   0.00455183
 75:   0.05908826  -0.01555782  -0.03936232
 76:  -0.02669443  -0.04425069  -0.00006427
 77:  -0.02003888   0.02542968  -0.04341021
 78:  -0.00506602  -0.01392772   0.01516598
 79:   0.03867331   0.02334746   0.03269368
 80:  -0.00765651  -0.00735286   0.01672892
 81:  -0.03347258   0.02122412   0.01509634
 82:   0.00807532   0.02587088   0.02572636
 83:  -0.00179587   0.00446348  -0.00519405
 84:  -0.00088655   0.00067649   0.01473045
 85:   0.01152766  -0.01038729  -0.00296673
 86:   0.01556856   0.01189612  -0.01296991
 87:  -0.00144608  -0.00480060   0.00800014
 88:  -0.01408305  -0.00438651  -0.01341192
 89:  -0.01255959  -0.00781391  -0.00563144

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.294180
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.4 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.270988479636
-------------------------   --------------------


                            ***************************************
                            *     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  = (35.684721, 23.605154 43.856511)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.50767      -0.16253       0.76221
Nuclear contribution   :     -0.37757      -0.00803      -0.82744
                        -----------------------------------------
Total Dipole Moment    :      0.13010      -0.17056      -0.06523
                        -----------------------------------------
Magnitude (a.u.)       :      0.22422
Magnitude (Debye)      :      0.56991



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003070     0.002706     0.001519 
Rotational constants in MHz :    92.044979    81.117925    45.548056 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.107586     0.152133     0.124712 
x,y,z [Debye]:    -0.273463     0.386691     0.316994 

 

                         *** 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  = (35.684721, 23.605154 43.856511)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.50706      -0.16179       0.76068
Nuclear contribution   :     -0.37757      -0.00803      -0.82744
                        -----------------------------------------
Total Dipole Moment    :      0.12949      -0.16983      -0.06676
                        -----------------------------------------
Magnitude (a.u.)       :      0.22375
Magnitude (Debye)      :      0.56873



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003070     0.002706     0.001519 
Rotational constants in MHz :    92.044979    81.117925    45.548056 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.108786     0.151596     0.123487 
x,y,z [Debye]:    -0.276511     0.385328     0.313878 

 

                           *** 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  = (35.684721, 23.605154 43.856511)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.45897      -0.13635       0.73996
Nuclear contribution   :     -0.37757      -0.00803      -0.82744
                        -----------------------------------------
Total Dipole Moment    :      0.08140      -0.14439      -0.08748
                        -----------------------------------------
Magnitude (a.u.)       :      0.18742
Magnitude (Debye)      :      0.47639



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003070     0.002706     0.001519 
Rotational constants in MHz :    92.044979    81.117925    45.548056 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.124294     0.103325     0.094878 
x,y,z [Debye]:    -0.315929     0.262632     0.241161 

 

Timings for individual modules:

Sum of individual times         ...     2032.193 sec (=  33.870 min)
GTO integral calculation        ...        5.607 sec (=   0.093 min)   0.3 %
SCF iterations                  ...      251.549 sec (=   4.192 min)  12.4 %
MP2 module                      ...     1775.037 sec (=  29.584 min)  87.3 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 58 seconds 522 msec
