
                                 *****************
                                 * 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  18.61  18.04  24.89  #1
| 14>   C  19.66  18.93  24.24  #2
| 15>   C  20.92  18.08  24.09  #3
| 16>   C  20.62  16.62  24.41  #4
| 17>   C  19.28  16.67  25.12  #5
| 18>   H  17.78  17.89  24.19  #6
| 19>   H  18.27  18.48  25.84  #7
| 20>   H  19.83  19.76  24.93  #8
| 21>   H  19.36  19.43  23.3  #9
| 22>   H  21.66  18.42  24.79  #10
| 23>   H  21.43  18.24  23.14  #11
| 24>   H  21.44  16.2  25.01  #12
| 25>   H  20.6  16.04  23.53  #13
| 26>   H  19.49  16.52  26.21  #14
| 27>   H  18.74  15.81  24.71  #15
| 28>   C  19.94  16.8  19.38  #16
| 29>   C  18.47  16.13  19.14  #17
| 30>   C  17.82  15.93  20.54  #18
| 31>   C  18.95  16.21  21.6  #19
| 32>   C  20.19  16.88  20.86  #20
| 33>   H  20.13  17.75  18.88  #21
| 34>   H  20.68  16.16  18.94  #22
| 35>   H  18.54  15.13  18.66  #23
| 36>   H  17.91  16.8  18.51  #24
| 37>   H  17.41  14.93  20.57  #25
| 38>   H  17.01  16.62  20.82  #26
| 39>   H  19.28  15.23  21.98  #27
| 40>   H  18.58  16.78  22.5  #28
| 41>   H  21.05  16.34  21.19  #29
| 42>   H  20.36  17.88  21.26  #30
| 43>   C  22.24  21.67  21.94  #31
| 44>   C  23.31  22.41  21.09  #32
| 45>   C  23.1  21.91  19.74  #33
| 46>   C  21.65  21.35  19.5  #34
| 47>   C  21.24  21  20.89  #35
| 48>   H  21.7  22.47  22.54  #36
| 49>   H  22.74  20.94  22.62  #37
| 50>   H  24.32  22.14  21.5  #38
| 51>   H  23.27  23.46  21.13  #39
| 52>   H  23.68  21.04  19.54  #40
| 53>   H  23.35  22.59  18.94  #41
| 54>   H  21.72  20.45  18.91  #42
| 55>   H  21  22.04  19.04  #43
| 56>   H  21.43  19.87  20.97  #44
| 57>   H  20.24  21.27  21.2  #45
| 58>   C  25.39  24.04  25.01  #46
| 59>   C  24.21  23.33  24.42  #47
| 60>   C  23.17  23.07  25.48  #48
| 61>   C  23.68  23.59  26.83  #49
| 62>   C  25.16  24  26.51  #50
| 63>   H  25.29  25.05  24.59  #51
| 64>   H  26.44  23.63  24.76  #52
| 65>   H  24.56  22.44  23.88  #53
| 66>   H  23.66  23.97  23.72  #54
| 67>   H  23.01  22.05  25.54  #55
| 68>   H  22.31  23.58  25.14  #56
| 69>   H  23.64  22.77  27.67  #57
| 70>   H  23.14  24.48  27.08  #58
| 71>   H  25.93  23.4  26.99  #59
| 72>   H  25.46  25  26.88  #60
| 73>   C  21.95  24.62  14.86  #61
| 74>   C  23.19  24  15.38  #62
| 75>   C  23.96  25.17  16.15  #63
| 76>   C  22.99  26.36  16.35  #64
| 77>   C  21.69  25.93  15.72  #65
| 78>   H  21.09  24.03  15.03  #66
| 79>   H  22.03  24.82  13.79  #67
| 80>   H  23.88  23.6  14.65  #68
| 81>   H  22.9  23.22  16.12  #69
| 82>   H  24.86  25.63  15.64  #70
| 83>   H  24.31  24.81  17.14  #71
| 84>   H  23.32  27.34  15.98  #72
| 85>   H  22.76  26.43  17.41  #73
| 86>   H  21.34  26.59  14.93  #74
| 87>   H  20.89  25.79  16.35  #75
| 88>   C  25.88  19.9  25.49  #76
| 89>   C  25.33  18.79  24.58  #77
| 90>   C  25.29  17.53  25.43  #78
| 91>   C  26.1  17.81  26.7  #79
| 92>   C  26.16  19.27  26.86  #80
| 93>   H  25.01  20.52  25.66  #81
| 94>   H  26.71  20.39  25.01  #82
| 95>   H  25.92  18.76  23.68  #83
| 96>   H  24.34  19.1  24.13  #84
| 97>   H  25.81  16.72  24.87  #85
| 98>   H  24.31  17.23  25.77  #86
| 99>   H  27.1  17.36  26.74  #87
|100>   H  25.55  17.5  27.58  #88
|101>   H  27.14  19.6  27.13  #89
|102>   H  25.5  19.65  27.56  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     18.610000   18.040000   24.890000
  C     19.660000   18.930000   24.240000
  C     20.920000   18.080000   24.090000
  C     20.620000   16.620000   24.410000
  C     19.280000   16.670000   25.120000
  H     17.780000   17.890000   24.190000
  H     18.270000   18.480000   25.840000
  H     19.830000   19.760000   24.930000
  H     19.360000   19.430000   23.300000
  H     21.660000   18.420000   24.790000
  H     21.430000   18.240000   23.140000
  H     21.440000   16.200000   25.010000
  H     20.600000   16.040000   23.530000
  H     19.490000   16.520000   26.210000
  H     18.740000   15.810000   24.710000
  C     19.940000   16.800000   19.380000
  C     18.470000   16.130000   19.140000
  C     17.820000   15.930000   20.540000
  C     18.950000   16.210000   21.600000
  C     20.190000   16.880000   20.860000
  H     20.130000   17.750000   18.880000
  H     20.680000   16.160000   18.940000
  H     18.540000   15.130000   18.660000
  H     17.910000   16.800000   18.510000
  H     17.410000   14.930000   20.570000
  H     17.010000   16.620000   20.820000
  H     19.280000   15.230000   21.980000
  H     18.580000   16.780000   22.500000
  H     21.050000   16.340000   21.190000
  H     20.360000   17.880000   21.260000
  C     22.240000   21.670000   21.940000
  C     23.310000   22.410000   21.090000
  C     23.100000   21.910000   19.740000
  C     21.650000   21.350000   19.500000
  C     21.240000   21.000000   20.890000
  H     21.700000   22.470000   22.540000
  H     22.740000   20.940000   22.620000
  H     24.320000   22.140000   21.500000
  H     23.270000   23.460000   21.130000
  H     23.680000   21.040000   19.540000
  H     23.350000   22.590000   18.940000
  H     21.720000   20.450000   18.910000
  H     21.000000   22.040000   19.040000
  H     21.430000   19.870000   20.970000
  H     20.240000   21.270000   21.200000
  C     25.390000   24.040000   25.010000
  C     24.210000   23.330000   24.420000
  C     23.170000   23.070000   25.480000
  C     23.680000   23.590000   26.830000
  C     25.160000   24.000000   26.510000
  H     25.290000   25.050000   24.590000
  H     26.440000   23.630000   24.760000
  H     24.560000   22.440000   23.880000
  H     23.660000   23.970000   23.720000
  H     23.010000   22.050000   25.540000
  H     22.310000   23.580000   25.140000
  H     23.640000   22.770000   27.670000
  H     23.140000   24.480000   27.080000
  H     25.930000   23.400000   26.990000
  H     25.460000   25.000000   26.880000
  C     21.950000   24.620000   14.860000
  C     23.190000   24.000000   15.380000
  C     23.960000   25.170000   16.150000
  C     22.990000   26.360000   16.350000
  C     21.690000   25.930000   15.720000
  H     21.090000   24.030000   15.030000
  H     22.030000   24.820000   13.790000
  H     23.880000   23.600000   14.650000
  H     22.900000   23.220000   16.120000
  H     24.860000   25.630000   15.640000
  H     24.310000   24.810000   17.140000
  H     23.320000   27.340000   15.980000
  H     22.760000   26.430000   17.410000
  H     21.340000   26.590000   14.930000
  H     20.890000   25.790000   16.350000
  C     25.880000   19.900000   25.490000
  C     25.330000   18.790000   24.580000
  C     25.290000   17.530000   25.430000
  C     26.100000   17.810000   26.700000
  C     26.160000   19.270000   26.860000
  H     25.010000   20.520000   25.660000
  H     26.710000   20.390000   25.010000
  H     25.920000   18.760000   23.680000
  H     24.340000   19.100000   24.130000
  H     25.810000   16.720000   24.870000
  H     24.310000   17.230000   25.770000
  H     27.100000   17.360000   26.740000
  H     25.550000   17.500000   27.580000
  H     27.140000   19.600000   27.130000
  H     25.500000   19.650000   27.560000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   35.167803   34.090659   47.035283
   1 C     6.0000    0    12.011   37.152016   35.772516   45.806961
   2 C     6.0000    0    12.011   39.533071   34.166249   45.523503
   3 C     6.0000    0    12.011   38.966153   31.407248   46.128215
   4 C     6.0000    0    12.011   36.433920   31.501735   47.469920
   5 H     1.0000    0     1.008   33.599331   33.807201   45.712475
   6 H     1.0000    0     1.008   34.525296   34.922139   48.830523
   7 H     1.0000    0     1.008   37.473269   37.340988   47.110873
   8 H     1.0000    0     1.008   36.585098   36.717379   44.030619
   9 H     1.0000    0     1.008   40.931468   34.808755   46.846311
  10 H     1.0000    0     1.008   40.496831   34.468605   43.728263
  11 H     1.0000    0     1.008   40.515728   30.613563   47.262051
  12 H     1.0000    0     1.008   38.928358   30.311207   44.465256
  13 H     1.0000    0     1.008   36.830762   31.218276   49.529722
  14 H     1.0000    0     1.008   35.413468   29.876570   46.695133
  15 C     6.0000    0    12.011   37.681139   31.747399   36.622892
  16 C     6.0000    0    12.011   34.903242   30.481283   36.169358
  17 C     6.0000    0    12.011   33.674920   30.103337   38.814975
  18 C     6.0000    0    12.011   35.810310   30.632461   40.818084
  19 C     6.0000    0    12.011   38.153571   31.898577   39.419687
  20 H     1.0000    0     1.008   38.040187   33.542639   35.678029
  21 H     1.0000    0     1.008   39.079536   30.537974   35.791413
  22 H     1.0000    0     1.008   35.035523   28.591556   35.262290
  23 H     1.0000    0     1.008   33.844995   31.747399   34.978831
  24 H     1.0000    0     1.008   32.900132   28.213611   38.871667
  25 H     1.0000    0     1.008   32.144242   31.407248   39.344098
  26 H     1.0000    0     1.008   36.433920   28.780529   41.536180
  27 H     1.0000    0     1.008   35.111112   31.709605   42.518838
  28 H     1.0000    0     1.008   39.778735   30.878125   40.043297
  29 H     1.0000    0     1.008   38.474824   33.788303   40.175578
  30 C     6.0000    0    12.011   42.027509   40.950365   41.460591
  31 C     6.0000    0    12.011   44.049516   42.348763   39.854324
  32 C     6.0000    0    12.011   43.652674   41.403900   37.303194
  33 C     6.0000    0    12.011   40.912571   40.345653   36.849660
  34 C     6.0000    0    12.011   40.137783   39.684249   39.476379
  35 H     1.0000    0     1.008   41.007057   42.462146   42.594427
  36 H     1.0000    0     1.008   42.972372   39.570865   42.745605
  37 H     1.0000    0     1.008   45.958140   41.838537   40.629112
  38 H     1.0000    0     1.008   43.973927   44.332975   39.929913
  39 H     1.0000    0     1.008   44.748715   39.759838   36.925249
  40 H     1.0000    0     1.008   44.125105   42.688913   35.791413
  41 H     1.0000    0     1.008   41.044852   38.644899   35.734721
  42 H     1.0000    0     1.008   39.684249   41.649564   35.980386
  43 H     1.0000    0     1.008   40.496831   37.548858   39.627557
  44 H     1.0000    0     1.008   38.248057   40.194475   40.062194
  45 C     6.0000    0    12.011   47.980147   45.429016   47.262051
  46 C     6.0000    0    12.011   45.750270   44.087311   46.147112
  47 C     6.0000    0    12.011   43.784955   43.595982   48.150222
  48 C     6.0000    0    12.011   44.748715   44.578639   50.701352
  49 C     6.0000    0    12.011   47.545510   45.353427   50.096640
  50 H     1.0000    0     1.008   47.791174   47.337640   46.468366
  51 H     1.0000    0     1.008   49.964359   44.654229   46.789619
  52 H     1.0000    0     1.008   46.411674   42.405454   45.126660
  53 H     1.0000    0     1.008   44.710920   45.296735   44.824304
  54 H     1.0000    0     1.008   43.482598   41.668461   48.263605
  55 H     1.0000    0     1.008   42.159790   44.559742   47.507715
  56 H     1.0000    0     1.008   44.673126   43.029064   52.288722
  57 H     1.0000    0     1.008   43.728263   46.260496   51.173784
  58 H     1.0000    0     1.008   49.000599   44.219592   51.003708
  59 H     1.0000    0     1.008   48.112427   47.243153   50.795838
  60 C     6.0000    0    12.011   41.479489   46.525057   28.081330
  61 C     6.0000    0    12.011   43.822749   45.353427   29.063988
  62 C     6.0000    0    12.011   45.277838   47.564407   30.519077
  63 C     6.0000    0    12.011   43.444804   49.813181   30.897022
  64 C     6.0000    0    12.011   40.988160   49.000599   29.706495
  65 H     1.0000    0     1.008   39.854324   45.410119   28.402584
  66 H     1.0000    0     1.008   41.630667   46.903003   26.059323
  67 H     1.0000    0     1.008   45.126660   44.597537   27.684488
  68 H     1.0000    0     1.008   43.274728   43.879441   30.462385
  69 H     1.0000    0     1.008   46.978592   48.433681   29.555317
  70 H     1.0000    0     1.008   45.939242   46.884105   32.389906
  71 H     1.0000    0     1.008   44.068413   51.665113   30.197824
  72 H     1.0000    0     1.008   43.010167   49.945462   32.900132
  73 H     1.0000    0     1.008   40.326756   50.247818   28.213611
  74 H     1.0000    0     1.008   39.476379   48.736037   30.897022
  75 C     6.0000    0    12.011   48.906112   37.605550   48.169119
  76 C     6.0000    0    12.011   47.866763   35.507954   46.449468
  77 C     6.0000    0    12.011   47.791174   33.126899   48.055736
  78 C     6.0000    0    12.011   49.321852   33.656022   50.455688
  79 C     6.0000    0    12.011   49.435236   36.415023   50.758044
  80 H     1.0000    0     1.008   47.262051   38.777180   48.490373
  81 H     1.0000    0     1.008   50.474585   38.531516   47.262051
  82 H     1.0000    0     1.008   48.981701   35.451262   44.748715
  83 H     1.0000    0     1.008   45.995934   36.093769   45.599092
  84 H     1.0000    0     1.008   48.773832   31.596221   46.997489
  85 H     1.0000    0     1.008   45.939242   32.559981   48.698242
  86 H     1.0000    0     1.008   51.211578   32.805646   50.531277
  87 H     1.0000    0     1.008   48.282503   33.070207   52.118647
  88 H     1.0000    0     1.008   51.287167   37.038632   51.268270
  89 H     1.0000    0     1.008   48.188016   37.133119   52.080852

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.522202351857     0.00000000     0.00000000
 C      2   1   0     1.527285173109   106.59539903     0.00000000
 C      3   2   1     1.524467120013   110.48984730     9.53692647
 C      4   3   2     1.517300233968   103.91364429   344.70847212
 H      1   2   3     1.096083938392   109.24722960   244.34799769
 H      1   2   3     1.100772456051   110.35743932   120.99467832
 H      2   1   3     1.092657311329   106.36757076   241.63053540
 H      2   1   3     1.106164544722   116.10862693   126.97019775
 H      3   2   1     1.073871500693   109.16386948   251.42615341
 H      3   2   1     1.090045870594   112.94791217   139.32903023
 H      4   3   2     1.099454410151   109.48956702   221.87596541
 H      4   3   2     1.054134716248   110.82080069   106.46320062
 H      5   4   3     1.120133920565   106.58065030   255.87681299
 H      5   4   3     1.095125563577   103.55671597   139.18704051
 C     13   4   3     4.270327856266   135.74938343   336.60959678
 C     16  13   4     1.633217682980   102.05834304   251.56207440
 C     17  16  13     1.556438241627   107.24269763    16.74247657
 C     18  17  16     1.574452285717   106.43928278   349.87884822
 C     16  13   4     1.503096803270    13.31392067    11.65948794
 H     16  13   4     1.090229333673   125.01857895    26.61203999
 H     16  13   4     1.072753466552   100.70839538   139.90146950
 H     17  16  13     1.111440506730   112.07849105   259.10289400
 H     17  16  13     1.076754382392   107.38683994   138.34613963
 H     18  17  16     1.081203033662   107.58800449   226.46526855
 H     18  17  16     1.100272693472   117.11414681   105.89719851
 H     19  18  17     1.101680534456   106.79868171   256.28602515
 H     19  18  17     1.127741105041   113.06058089   140.30829467
 H     20  16  22     1.067754653467   114.29000103     2.35894580
 H     20  16  22     1.090366910723   115.84613865   121.88024841
 C     11   3   2     3.723036395202   121.19341644    50.26625172
 C     31  11   3     1.554027026792   139.88916041   149.04392164
 C     32  31  11     1.454853944559   104.15266005    67.80996288
 C     33  32  31     1.572800050865   113.39313662    23.20724378
 C     34  33  32     1.490872227926   101.23613959   335.96057489
 H     31  11   3     1.136485811614   112.02297241   347.20354828
 H     31  11   3     1.115930105338    45.44451186    84.91018933
 H     32  31  11     1.122987088082   107.76259569   307.89187032
 H     32  31  11     1.051522705413   115.37203220   190.85578155
 H     33  32  31     1.064565639122   112.12030685   270.21268683
 H     33  32  31     1.079305332147   115.96573117   150.38230279
 H     34  33  32     1.078424777163   108.71046315   220.83102152
 H     34  33  32     1.053660286810   113.71485383    97.48142060
 H     35  34  33     1.148651383145   104.50090316   261.62205127
 H     35  34  33     1.081203033662   117.58382280   136.42248619
 C     38  32  31     4.132190702279   115.62397121   283.42095203
 C     46  38  32     1.498198918702    40.85574605    45.81282619
 C     47  46  38     1.507580843603   110.37552624   169.34700403
 C     48  47  46     1.533949151700   109.32804304   358.59342569
 C     46  38  32     1.518057969908   141.99678639    78.57722101
 H     46  38  32     1.098407938791    94.26815322   301.87016771
 H     46  38  32     1.154599497661    83.58575343   193.14065237
 H     47  46  38     1.098271369016   109.06632960    41.83374076
 H     47  46  38     1.096403210502   111.70911694   281.77657572
 H     48  47  46     1.034214677908   108.51823539   239.15059562
 H     48  47  46     1.056077648660   104.60277870   119.85083922
 H     49  48  47     1.174563748802   112.42124023   233.36698733
 H     49  48  47     1.070607304290   108.64001063   107.10446321
 H     50  46  38     1.087795936745   110.07790477    93.36911472
 H     50  46  38     1.107655181002   105.38131937   199.38850975
 C     41  33  32     4.767315806615   146.57538352   229.02026054
 C     61  41  33     1.480675521510    43.54841048   223.61149161
 C     62  61  41     1.598342891873   105.43334248   274.24737598
 C     63  62  61     1.548224789880   108.84704553    13.47920563
 C     64  63  62     1.507249149942   105.49192520   359.69884935
 H     61  41  33     1.056692954457    82.15843253   359.51448965
 H     61  41  33     1.091466902842   153.57234155   242.90247484
 H     62  61  41     1.081203033662   116.88765442   155.84173992
 H     62  61  41     1.113597772986   107.97329365    30.12392694
 H     63  62  61     1.132121901564   117.60561054   255.48482413
 H     63  62  61     1.110045044131   110.12984326   133.36719807
 H     64  63  62     1.098271369016   117.00558730   234.55819805
 H     64  63  62     1.086922260330   107.94223551   110.51287222
 H     65  64  63     1.087290209650   114.08931472   238.06368301
 H     65  64  63     1.027861858423   116.99825597   113.38946641
 C     53  47  46     3.284219846478   120.91619722    67.45174642
 C     76  53  47     1.537107673522    97.14958497   145.11768376
 C     77  76  53     1.520427571442   106.07445330   204.15520413
 C     78  77  76     1.532122710490   107.34046780   347.19039674
 C     79  78  77     1.469965986001   107.05666494    21.21110476
 H     76  53  47     1.081757828721    46.41185550    44.42544340
 H     76  53  47     1.076754382392    74.89029333   253.87836617
 H     77  76  53     1.076568622987   108.59947144    77.24040592
 H     77  76  53     1.130796179689   110.54171264   329.75422986
 H     78  77  76     1.113597772986   108.02097630   231.38776947
 H     78  77  76     1.079814798935   115.47662568   104.68165669
 H     79  78  77     1.097314904665   115.91665635   256.11800291
 H     79  78  77     1.083051245325   110.65406551   132.17348986
 H     80  79  78     1.068737573027   111.81485653   223.70445407
 H     80  79  78     1.034408043279   114.36095775   101.24079793

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.876545565421     0.00000000     0.00000000
 C      2   1   0     2.886150705575   106.59539903     0.00000000
 C      3   2   1     2.880825356992   110.48984730     9.53692647
 C      4   3   2     2.867281905135   103.91364429   344.70847212
 H      1   2   3     2.071298463350   109.24722960   244.34799769
 H      1   2   3     2.080158477700   110.35743932   120.99467832
 H      2   1   3     2.064823076638   106.36757076   241.63053540
 H      2   1   3     2.090348048578   116.10862693   126.97019775
 H      3   2   1     2.029323039332   109.16386948   251.42615341
 H      3   2   1     2.059888168835   112.94791217   139.32903023
 H      4   3   2     2.077667731917   109.48956702   221.87596541
 H      4   3   2     1.992025921968   110.82080069   106.46320062
 H      5   4   3     2.116746343183   106.58065030   255.87681299
 H      5   4   3     2.069487397417   103.55671597   139.18704051
 C     13   4   3     8.069750150397   135.74938343   336.60959678
 C     16  13   4     3.086334137910   102.05834304   251.56207440
 C     17  16  13     2.941242021038   107.24269763    16.74247657
 C     18  17  16     2.975283630932   106.43928278   349.87884822
 C     16  13   4     2.840441310952    13.31392067    11.65948794
 H     16  13   4     2.060234863808   125.01857895    26.61203999
 H     16  13   4     2.027210260999   100.70839538   139.90146950
 H     17  16  13     2.100318171866   112.07849105   259.10289400
 H     17  16  13     2.034770896220   107.38683994   138.34613963
 H     18  17  16     2.043177628786   107.58800449   226.46526855
 H     18  17  16     2.079214063294   117.11414681   105.89719851
 H     19  18  17     2.081874497194   106.79868171   256.28602515
 H     19  18  17     2.131121838494   113.06058089   140.30829467
 H     20  16  22     2.017763873272   114.29000103     2.35894580
 H     20  16  22     2.060494846757   115.84613865   121.88024841
 C     11   3   2     7.035519173554   121.19341644    50.26625172
 C     31  11   3     2.936685485349   139.88916041   149.04392164
 C     32  31  11     2.749275520072   104.15266005    67.80996288
 C     33  32  31     2.972161359552   113.39313662    23.20724378
 C     34  33  32     2.817340211449   101.23613959   335.96057489
 H     31  11   3     2.147646939038   112.02297241   347.20354828
 H     31  11   3     2.108802283687    45.44451186    84.91018933
 H     32  31  11     2.122138048406   107.76259569   307.89187032
 H     32  31  11     1.987089936831   115.37203220   190.85578155
 H     33  32  31     2.011737509524   112.12030685   270.21268683
 H     33  32  31     2.039591492638   115.96573117   150.38230279
 H     34  33  32     2.037927484874   108.71046315   220.83102152
 H     34  33  32     1.991129380259   113.71485383    97.48142060
 H     35  34  33     2.170636537493   104.50090316   261.62205127
 H     35  34  33     2.043177628786   117.58382280   136.42248619
 C     38  32  31     7.808708760443   115.62397121   283.42095203
 C     46  38  32     2.831185650484    40.85574605    45.81282619
 C     47  46  38     2.848914919156   110.37552624   169.34700403
 C     48  47  46     2.898743800073   109.32804304   358.59342569
 C     46  38  32     2.868713818542   141.99678639    78.57722101
 H     46  38  32     2.075690187641    94.26815322   301.87016771
 H     46  38  32     2.181876844943    83.58575343   193.14065237
 H     47  46  38     2.075432108167   109.06632960    41.83374076
 H     47  46  38     2.071901800202   111.70911694   281.77657572
 H     48  47  46     1.954382504927   108.51823539   239.15059562
 H     48  47  46     1.995697532124   104.60277870   119.85083922
 H     49  48  47     2.219603812068   112.42124023   233.36698733
 H     49  48  47     2.023154602085   108.64001063   107.10446321
 H     50  46  38     2.055636410041   110.07790477    93.36911472
 H     50  46  38     2.093164942912   105.38131937   199.38850975
 C     41  33  32     9.008921268416   146.57538352   229.02026054
 C     61  41  33     2.798071228856    43.54841048   223.61149161
 C     62  61  41     3.020430333739   105.43334248   274.24737598
 C     63  62  61     2.925720846622   108.84704553    13.47920563
 C     64  63  62     2.848288108975   105.49192520   359.69884935
 H     61  41  33     1.996860291569    82.15843253   359.51448965
 H     61  41  33     2.062573530611   153.57234155   242.90247484
 H     62  61  41     2.043177628786   116.88765442   155.84173992
 H     62  61  41     2.104394814289   107.97329365    30.12392694
 H     63  62  61     2.139400344169   117.60561054   255.48482413
 H     63  62  61     2.097681129724   110.12984326   133.36719807
 H     64  63  62     2.075432108167   117.00558730   234.55819805
 H     64  63  62     2.053985400886   107.94223551   110.51287222
 H     65  64  63     2.054680724332   114.08931472   238.06368301
 H     65  64  63     1.942377415922   116.99825597   113.38946641
 C     53  47  46     6.206276073432   120.91619722    67.45174642
 C     76  53  47     2.904712541305    97.14958497   145.11768376
 C     77  76  53     2.873191716488   106.07445330   204.15520413
 C     78  77  76     2.895292326388   107.34046780   347.19039674
 C     79  78  77     2.777833139721   107.05666494    21.21110476
 H     76  53  47     2.044226039509    46.41185550    44.42544340
 H     76  53  47     2.034770896220    74.89029333   253.87836617
 H     77  76  53     2.034419861818   108.59947144    77.24040592
 H     77  76  53     2.136895092897   110.54171264   329.75422986
 H     78  77  76     2.104394814289   108.02097630   231.38776947
 H     78  77  76     2.040554245343   115.47662568   104.68165669
 H     79  78  77     2.073624652487   115.91665635   256.11800291
 H     79  78  77     2.046670242667   110.65406551   132.17348986
 H     80  79  78     2.019621322053   111.81485653   223.70445407
 H     80  79  78     1.954747912522   114.36095775   101.24079793

---------------------
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             ...     77063
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    141155
          la=0 lb=0:  26985 shell pairs
          la=1 lb=0:  24281 shell pairs
          la=1 lb=1:   5546 shell pairs
          la=2 lb=0:   8905 shell pairs
          la=2 lb=1:   4000 shell pairs
          la=2 lb=2:    755 shell pairs
          la=3 lb=0:   4065 shell pairs
          la=3 lb=1:   1768 shell pairs
          la=3 lb=2:    620 shell pairs
          la=3 lb=3:    138 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2881.160419387106 Eh

SHARK setup successfully completed in   3.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 113.3 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            ....   2881.1604193871 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 6.816e-05
Time for diagonalization                   ...    0.252 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.247 sec
Total time needed                          ...    0.511 sec

Time for model grid setup =    0.933 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 (   1.1 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                  ...    46816
Total number of batches                      ...      791
Average number of points per batch           ...       59
Average number of grid points per atom       ...      520
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                  ...    95370
Total number of batches                      ...     1532
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1060
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                  ...   205555
Total number of batches                      ...     3252
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2284
UseSFitting                                  ... on

Time for X-Grid setup             =    4.527 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3784536677   0.000000000000 0.03525833  0.00043178  0.2190590 0.7000
  1  -1170.0311719309  -0.652718263227 0.02618425  0.00034554  0.1629927 0.7000
                               ***Turning on DIIS***
  2  -1170.4159525360  -0.384780605108 0.01886291  0.00022987  0.1207729 0.7000
  3  -1174.8142334382  -4.398280902162 0.04682825  0.00050020  0.0890266 0.0000
  4  -1170.9708846785   3.843348759718 0.00509736  0.00009506  0.0082001 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  -1171.23069763  -0.2598129507  0.001257  0.001257  0.002237  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.20265057   0.0280470637  0.000536  0.000644  0.002593  0.000035
  7  -1171.20278159  -0.0001310237  0.000157  0.000345  0.001035  0.000014
  8  -1171.20280185  -0.0000202592  0.000048  0.000051  0.000249  0.000004
  9  -1171.20280307  -0.0000012180  0.000014  0.000016  0.000041  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.679544356 Eh
New exchange energy                            =   -177.679618340 Eh
Exchange energy change after final integration =     -0.000073984 Eh
Total energy after final integration           =  -1171.202877034 Eh
Final COS-X integration done in                =    40.631 sec

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

Total Energy       :        -1171.20287703 Eh          -31870.05053 eV

Components:
Nuclear Repulsion  :         2881.16041939 Eh           78400.36081 eV
Electronic Energy  :        -4052.36329642 Eh         -110270.41134 eV
One Electron Energy:        -7315.17433011 Eh         -199056.01333 eV
Two Electron Energy:         3262.81103369 Eh           88785.60200 eV
Max COSX asymmetry :            0.00000655 Eh               0.00018 eV

Virial components:
Potential Energy   :        -2342.38807775 Eh          -63739.62006 eV
Kinetic Energy     :         1171.18520072 Eh           31869.56953 eV
Virial Ratio       :            2.00001509


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

  Last Energy change         ...    1.6263e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.9984e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    8.9067e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.6346e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.9196e-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     -11.220872      -305.3355 
   1   2.0000     -11.220755      -305.3323 
   2   2.0000     -11.219807      -305.3065 
   3   2.0000     -11.218593      -305.2734 
   4   2.0000     -11.217707      -305.2493 
   5   2.0000     -11.214662      -305.1665 
   6   2.0000     -11.213023      -305.1219 
   7   2.0000     -11.212870      -305.1177 
   8   2.0000     -11.212018      -305.0945 
   9   2.0000     -11.210994      -305.0667 
  10   2.0000     -11.210734      -305.0596 
  11   2.0000     -11.208679      -305.0037 
  12   2.0000     -11.208621      -305.0021 
  13   2.0000     -11.207960      -304.9841 
  14   2.0000     -11.207056      -304.9595 
  15   2.0000     -11.206641      -304.9482 
  16   2.0000     -11.206478      -304.9438 
  17   2.0000     -11.205896      -304.9279 
  18   2.0000     -11.202907      -304.8466 
  19   2.0000     -11.201680      -304.8132 
  20   2.0000     -11.201664      -304.8128 
  21   2.0000     -11.201107      -304.7976 
  22   2.0000     -11.200027      -304.7682 
  23   2.0000     -11.198363      -304.7230 
  24   2.0000     -11.198029      -304.7139 
  25   2.0000     -11.197869      -304.7095 
  26   2.0000     -11.197262      -304.6930 
  27   2.0000     -11.196946      -304.6844 
  28   2.0000     -11.192320      -304.5585 
  29   2.0000     -11.190666      -304.5135 
  30   2.0000      -1.121703       -30.5231 
  31   2.0000      -1.115230       -30.3470 
  32   2.0000      -1.113900       -30.3107 
  33   2.0000      -1.112636       -30.2764 
  34   2.0000      -1.106633       -30.1130 
  35   2.0000      -1.089788       -29.6546 
  36   2.0000      -0.975447       -26.5433 
  37   2.0000      -0.972702       -26.4686 
  38   2.0000      -0.971728       -26.4421 
  39   2.0000      -0.967784       -26.3347 
  40   2.0000      -0.967280       -26.3210 
  41   2.0000      -0.965767       -26.2799 
  42   2.0000      -0.961746       -26.1704 
  43   2.0000      -0.955739       -26.0070 
  44   2.0000      -0.954906       -25.9843 
  45   2.0000      -0.948765       -25.8172 
  46   2.0000      -0.946183       -25.7470 
  47   2.0000      -0.941868       -25.6295 
  48   2.0000      -0.778341       -21.1797 
  49   2.0000      -0.775511       -21.1027 
  50   2.0000      -0.773480       -21.0475 
  51   2.0000      -0.773016       -21.0348 
  52   2.0000      -0.771725       -20.9997 
  53   2.0000      -0.770143       -20.9567 
  54   2.0000      -0.766966       -20.8702 
  55   2.0000      -0.766250       -20.8507 
  56   2.0000      -0.765338       -20.8259 
  57   2.0000      -0.763319       -20.7710 
  58   2.0000      -0.762005       -20.7352 
  59   2.0000      -0.751229       -20.4420 
  60   2.0000      -0.668729       -18.1970 
  61   2.0000      -0.663318       -18.0498 
  62   2.0000      -0.662103       -18.0167 
  63   2.0000      -0.659466       -17.9450 
  64   2.0000      -0.657039       -17.8789 
  65   2.0000      -0.644720       -17.5437 
  66   2.0000      -0.643166       -17.5014 
  67   2.0000      -0.640560       -17.4305 
  68   2.0000      -0.638554       -17.3759 
  69   2.0000      -0.634091       -17.2545 
  70   2.0000      -0.630956       -17.1692 
  71   2.0000      -0.623974       -16.9792 
  72   2.0000      -0.586323       -15.9547 
  73   2.0000      -0.585135       -15.9223 
  74   2.0000      -0.584191       -15.8966 
  75   2.0000      -0.576813       -15.6959 
  76   2.0000      -0.576089       -15.6762 
  77   2.0000      -0.575130       -15.6501 
  78   2.0000      -0.573712       -15.6115 
  79   2.0000      -0.567130       -15.4324 
  80   2.0000      -0.565880       -15.3984 
  81   2.0000      -0.564840       -15.3701 
  82   2.0000      -0.562907       -15.3175 
  83   2.0000      -0.557366       -15.1667 
  84   2.0000      -0.499978       -13.6051 
  85   2.0000      -0.493612       -13.4319 
  86   2.0000      -0.489606       -13.3229 
  87   2.0000      -0.487974       -13.2785 
  88   2.0000      -0.482794       -13.1375 
  89   2.0000      -0.480992       -13.0885 
  90   2.0000      -0.476012       -12.9530 
  91   2.0000      -0.475400       -12.9363 
  92   2.0000      -0.475025       -12.9261 
  93   2.0000      -0.469299       -12.7703 
  94   2.0000      -0.469111       -12.7652 
  95   2.0000      -0.468418       -12.7463 
  96   2.0000      -0.467768       -12.7286 
  97   2.0000      -0.467357       -12.7174 
  98   2.0000      -0.466085       -12.6828 
  99   2.0000      -0.464974       -12.6526 
 100   2.0000      -0.461336       -12.5536 
 101   2.0000      -0.459802       -12.5118 
 102   2.0000      -0.457802       -12.4574 
 103   2.0000      -0.457112       -12.4386 
 104   2.0000      -0.456166       -12.4129 
 105   2.0000      -0.454180       -12.3589 
 106   2.0000      -0.452827       -12.3220 
 107   2.0000      -0.450757       -12.2657 
 108   2.0000      -0.449988       -12.2448 
 109   2.0000      -0.446015       -12.1367 
 110   2.0000      -0.445753       -12.1296 
 111   2.0000      -0.443435       -12.0665 
 112   2.0000      -0.441405       -12.0112 
 113   2.0000      -0.439001       -11.9458 
 114   2.0000      -0.437185       -11.8964 
 115   2.0000      -0.432597       -11.7716 
 116   2.0000      -0.430103       -11.7037 
 117   2.0000      -0.427221       -11.6253 
 118   2.0000      -0.425288       -11.5727 
 119   2.0000      -0.422007       -11.4834 
 120   0.0000       0.104461         2.8425 
 121   0.0000       0.114030         3.1029 
 122   0.0000       0.125207         3.4070 
 123   0.0000       0.131461         3.5772 
 124   0.0000       0.134979         3.6730 
 125   0.0000       0.139828         3.8049 
 126   0.0000       0.148268         4.0346 
 127   0.0000       0.152917         4.1611 
 128   0.0000       0.157098         4.2748 
 129   0.0000       0.158033         4.3003 
 130   0.0000       0.160185         4.3588 
 131   0.0000       0.163121         4.4387 
 132   0.0000       0.165019         4.4904 
 133   0.0000       0.167285         4.5521 
 134   0.0000       0.172518         4.6945 
 135   0.0000       0.176653         4.8070 
 136   0.0000       0.178746         4.8639 
 137   0.0000       0.181096         4.9279 
 138   0.0000       0.183462         4.9923 
 139   0.0000       0.188094         5.1183 
 140   0.0000       0.190277         5.1777 
 141   0.0000       0.192790         5.2461 
 142   0.0000       0.196054         5.3349 
 143   0.0000       0.199293         5.4230 
 144   0.0000       0.201731         5.4894 
 145   0.0000       0.202097         5.4993 
 146   0.0000       0.205100         5.5810 
 147   0.0000       0.207484         5.6459 
 148   0.0000       0.209527         5.7015 
 149   0.0000       0.211683         5.7602 
 150   0.0000       0.213942         5.8217 
 151   0.0000       0.215835         5.8732 
 152   0.0000       0.218843         5.9550 
 153   0.0000       0.220113         5.9896 
 154   0.0000       0.222286         6.0487 
 155   0.0000       0.230302         6.2668 
 156   0.0000       0.235259         6.4017 
 157   0.0000       0.238255         6.4833 
 158   0.0000       0.239999         6.5307 
 159   0.0000       0.245340         6.6760 
 160   0.0000       0.250487         6.8161 
 161   0.0000       0.251594         6.8462 
 162   0.0000       0.257134         6.9970 
 163   0.0000       0.259731         7.0676 
 164   0.0000       0.263001         7.1566 
 165   0.0000       0.265724         7.2307 
 166   0.0000       0.267078         7.2676 
 167   0.0000       0.270257         7.3541 
 168   0.0000       0.270624         7.3641 
 169   0.0000       0.271542         7.3890 
 170   0.0000       0.276294         7.5183 
 171   0.0000       0.276662         7.5283 
 172   0.0000       0.279130         7.5955 
 173   0.0000       0.282479         7.6866 
 174   0.0000       0.284733         7.7480 
 175   0.0000       0.285242         7.7618 
 176   0.0000       0.287457         7.8221 
 177   0.0000       0.291238         7.9250 
 178   0.0000       0.292795         7.9674 
 179   0.0000       0.295728         8.0472 
 180   0.0000       0.298003         8.1091 
 181   0.0000       0.301676         8.2090 
 182   0.0000       0.303600         8.2614 
 183   0.0000       0.305314         8.3080 
 184   0.0000       0.309706         8.4275 
 185   0.0000       0.310078         8.4377 
 186   0.0000       0.313619         8.5340 
 187   0.0000       0.315437         8.5835 
 188   0.0000       0.316431         8.6105 
 189   0.0000       0.318462         8.6658 
 190   0.0000       0.322915         8.7870 
 191   0.0000       0.323875         8.8131 
 192   0.0000       0.327220         8.9041 
 193   0.0000       0.329020         8.9531 
 194   0.0000       0.329247         8.9593 
 195   0.0000       0.331177         9.0118 
 196   0.0000       0.336941         9.1686 
 197   0.0000       0.339850         9.2478 
 198   0.0000       0.346635         9.4324 
 199   0.0000       0.351004         9.5513 
 200   0.0000       0.352906         9.6031 
 201   0.0000       0.353306         9.6139 
 202   0.0000       0.356415         9.6985 
 203   0.0000       0.358530         9.7561 
 204   0.0000       0.360063         9.7978 
 205   0.0000       0.361685         9.8420 
 206   0.0000       0.363698         9.8967 
 207   0.0000       0.366007         9.9595 
 208   0.0000       0.368138        10.0176 
 209   0.0000       0.370208        10.0739 
 210   0.0000       0.371716        10.1149 
 211   0.0000       0.377964        10.2849 
 212   0.0000       0.385277        10.4839 
 213   0.0000       0.386871        10.5273 
 214   0.0000       0.391038        10.6407 
 215   0.0000       0.392650        10.6846 
 216   0.0000       0.396880        10.7997 
 217   0.0000       0.401121        10.9151 
 218   0.0000       0.405903        11.0452 
 219   0.0000       0.407543        11.0898 
 220   0.0000       0.410711        11.1760 
 221   0.0000       0.412852        11.2343 
 222   0.0000       0.415106        11.2956 
 223   0.0000       0.415713        11.3121 
 224   0.0000       0.418127        11.3778 
 225   0.0000       0.423110        11.5134 
 226   0.0000       0.427582        11.6351 
 227   0.0000       0.430284        11.7086 
 228   0.0000       0.435022        11.8376 
 229   0.0000       0.439896        11.9702 
 230   0.0000       0.445766        12.1299 
 231   0.0000       0.448003        12.1908 
 232   0.0000       0.452354        12.3092 
 233   0.0000       0.454735        12.3740 
 234   0.0000       0.457883        12.4596 
 235   0.0000       0.464119        12.6293 
 236   0.0000       0.467114        12.7108 
 237   0.0000       0.472100        12.8465 
 238   0.0000       0.476839        12.9755 
 239   0.0000       0.480905        13.0861 
 240   0.0000       0.488168        13.2837 
 241   0.0000       0.489685        13.3250 
 242   0.0000       0.492918        13.4130 
 243   0.0000       0.497270        13.5314 
 244   0.0000       0.501819        13.6552 
 245   0.0000       0.507429        13.8078 
 246   0.0000       0.508187        13.8285 
 247   0.0000       0.515224        14.0200 
 248   0.0000       0.518569        14.1110 
 249   0.0000       0.523558        14.2467 
 250   0.0000       0.524770        14.2797 
 251   0.0000       0.529328        14.4037 
 252   0.0000       0.533818        14.5259 
 253   0.0000       0.536430        14.5970 
 254   0.0000       0.537293        14.6205 
 255   0.0000       0.539325        14.6758 
 256   0.0000       0.540427        14.7058 
 257   0.0000       0.541944        14.7470 
 258   0.0000       0.547520        14.8988 
 259   0.0000       0.548859        14.9352 
 260   0.0000       0.552086        15.0230 
 261   0.0000       0.552550        15.0356 
 262   0.0000       0.556142        15.1334 
 263   0.0000       0.561299        15.2737 
 264   0.0000       0.561947        15.2913 
 265   0.0000       0.563190        15.3252 
 266   0.0000       0.564654        15.3650 
 267   0.0000       0.567612        15.4455 
 268   0.0000       0.569527        15.4976 
 269   0.0000       0.572649        15.5826 
 270   0.0000       0.573830        15.6147 
 271   0.0000       0.575286        15.6543 
 272   0.0000       0.575767        15.6674 
 273   0.0000       0.579334        15.7645 
 274   0.0000       0.581452        15.8221 
 275   0.0000       0.583345        15.8736 
 276   0.0000       0.585834        15.9414 
 277   0.0000       0.590078        16.0568 
 278   0.0000       0.592317        16.1178 
 279   0.0000       0.593176        16.1412 
 280   0.0000       0.594707        16.1828 
 281   0.0000       0.595828        16.2133 
 282   0.0000       0.599283        16.3073 
 283   0.0000       0.600212        16.3326 
 284   0.0000       0.601707        16.3733 
 285   0.0000       0.604370        16.4458 
 286   0.0000       0.607482        16.5304 
 287   0.0000       0.609256        16.5787 
 288   0.0000       0.611476        16.6391 
 289   0.0000       0.612567        16.6688 
 290   0.0000       0.613277        16.6881 
 291   0.0000       0.614181        16.7127 
 292   0.0000       0.616743        16.7824 
 293   0.0000       0.617726        16.8092 
 294   0.0000       0.619278        16.8514 
 295   0.0000       0.620043        16.8722 
 296   0.0000       0.621499        16.9118 
 297   0.0000       0.625891        17.0313 
 298   0.0000       0.626821        17.0567 
 299   0.0000       0.628350        17.0983 
 300   0.0000       0.630234        17.1495 
 301   0.0000       0.632279        17.2052 
 302   0.0000       0.635122        17.2825 
 303   0.0000       0.637610        17.3502 
 304   0.0000       0.641258        17.4495 
 305   0.0000       0.642853        17.4929 
 306   0.0000       0.647127        17.6092 
 307   0.0000       0.649978        17.6868 
 308   0.0000       0.650996        17.7145 
 309   0.0000       0.652999        17.7690 
 310   0.0000       0.653858        17.7924 
 311   0.0000       0.659744        17.9525 
 312   0.0000       0.661729        18.0066 
 313   0.0000       0.664441        18.0804 
 314   0.0000       0.667338        18.1592 
 315   0.0000       0.668733        18.1971 
 316   0.0000       0.670578        18.2473 
 317   0.0000       0.676600        18.4112 
 318   0.0000       0.679801        18.4983 
 319   0.0000       0.682641        18.5756 
 320   0.0000       0.685259        18.6468 
 321   0.0000       0.687974        18.7207 
 322   0.0000       0.688689        18.7402 
 323   0.0000       0.694126        18.8881 
 324   0.0000       0.697096        18.9690 
 325   0.0000       0.698139        18.9973 
 326   0.0000       0.702610        19.1190 
 327   0.0000       0.703869        19.1532 
 328   0.0000       0.706910        19.2360 
 329   0.0000       0.709792        19.3144 
 330   0.0000       0.715436        19.4680 
 331   0.0000       0.717519        19.5247 
 332   0.0000       0.719519        19.5791 
 333   0.0000       0.721000        19.6194 
 334   0.0000       0.723134        19.6775 
 335   0.0000       0.723667        19.6920 
 336   0.0000       0.723861        19.6973 
 337   0.0000       0.730930        19.8896 
 338   0.0000       0.735047        20.0016 
 339   0.0000       0.737536        20.0694 
 340   0.0000       0.739120        20.1125 
 341   0.0000       0.741195        20.1689 
 342   0.0000       0.746107        20.3026 
 343   0.0000       0.749557        20.3965 
 344   0.0000       0.750561        20.4238 
 345   0.0000       0.755336        20.5537 
 346   0.0000       0.758916        20.6512 
 347   0.0000       0.759775        20.6745 
 348   0.0000       0.764426        20.8011 
 349   0.0000       0.765002        20.8168 
 350   0.0000       0.773851        21.0576 
 351   0.0000       0.776950        21.1419 
 352   0.0000       0.782517        21.2934 
 353   0.0000       0.787795        21.4370 
 354   0.0000       0.793022        21.5792 
 355   0.0000       0.793379        21.5890 
 356   0.0000       0.798304        21.7229 
 357   0.0000       0.805764        21.9259 
 358   0.0000       0.807230        21.9658 
 359   0.0000       0.814148        22.1541 
 360   0.0000       0.820398        22.3242 
 361   0.0000       0.823330        22.4040 
 362   0.0000       0.824039        22.4232 
 363   0.0000       0.830556        22.6006 
 364   0.0000       0.837494        22.7894 
 365   0.0000       0.843090        22.9416 
 366   0.0000       0.846470        23.0336 
 367   0.0000       0.851764        23.1777 
 368   0.0000       0.854838        23.2613 
 369   0.0000       0.860410        23.4130 
 370   0.0000       0.868677        23.6379 
 371   0.0000       0.871191        23.7063 
 372   0.0000       0.873562        23.7708 
 373   0.0000       0.876604        23.8536 
 374   0.0000       0.885513        24.0960 
 375   0.0000       0.890319        24.2268 
 376   0.0000       0.894876        24.3508 
 377   0.0000       0.895332        24.3632 
 378   0.0000       0.897183        24.4136 
 379   0.0000       0.905030        24.6271 
 380   0.0000       0.907368        24.6908 
 381   0.0000       0.923222        25.1221 
 382   0.0000       0.927814        25.2471 
 383   0.0000       0.930732        25.3265 
 384   0.0000       0.933643        25.4057 
 385   0.0000       0.934312        25.4239 
 386   0.0000       0.942208        25.6388 
 387   0.0000       0.945536        25.7293 
 388   0.0000       0.951627        25.8951 
 389   0.0000       0.955957        26.0129 
 390   0.0000       0.963065        26.2063 
 391   0.0000       0.969616        26.3846 
 392   0.0000       0.983458        26.7612 
 393   0.0000       0.985813        26.8253 
 394   0.0000       1.000319        27.2201 
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 1066   0.0000       4.082766       111.0977 
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 1077   0.0000       4.155158       113.0676 
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 1079   0.0000       4.167535       113.4044 
 1080   0.0000       4.170307       113.4798 
 1081   0.0000       4.178646       113.7067 
 1082   0.0000       4.189872       114.0122 
 1083   0.0000       4.198617       114.2502 
 1084   0.0000       4.201604       114.3315 
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 1086   0.0000       4.206329       114.4600 
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 1098   0.0000       4.253896       115.7544 
 1099   0.0000       4.254461       115.7698 
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 1126   0.0000       4.387912       119.4011 
 1127   0.0000       4.393163       119.5440 
 1128   0.0000       4.398035       119.6766 
 1129   0.0000       4.412231       120.0629 
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 1137   0.0000       4.463871       121.4681 
 1138   0.0000       4.472511       121.7032 
 1139   0.0000       4.482487       121.9747 
 1140   0.0000       4.483920       122.0137 
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 1145   0.0000       4.520172       123.0001 
 1146   0.0000       4.525970       123.1579 
 1147   0.0000       4.532212       123.3277 
 1148   0.0000       4.535080       123.4058 
 1149   0.0000       4.546230       123.7092 
 1150   0.0000       4.547435       123.7420 
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 1153   0.0000       4.573260       124.4447 
 1154   0.0000       4.578095       124.5763 
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 1156   0.0000       4.587440       124.8306 
 1157   0.0000       4.591157       124.9317 
 1158   0.0000       4.593468       124.9946 
 1159   0.0000       4.595494       125.0497 
 1160   0.0000       4.597725       125.1105 
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 1164   0.0000       4.615459       125.5930 
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 1166   0.0000       4.649529       126.5201 
 1167   0.0000       4.661745       126.8525 
 1168   0.0000       4.666156       126.9726 
 1169   0.0000       4.672399       127.1424 
 1170   0.0000       4.677796       127.2893 
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 1178   0.0000       4.732436       128.7761 
 1179   0.0000       4.737885       128.9244 
 1180   0.0000       4.746852       129.1684 
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 1183   0.0000       4.767589       129.7327 
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 1185   0.0000       4.782134       130.1285 
 1186   0.0000       4.788281       130.2957 
 1187   0.0000       4.791110       130.3727 
 1188   0.0000       4.801754       130.6624 
 1189   0.0000       4.804243       130.7301 
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 1194   0.0000       4.828065       131.3783 
 1195   0.0000       4.843549       131.7997 
 1196   0.0000       4.866079       132.4127 
 1197   0.0000       4.874161       132.6327 
 1198   0.0000       4.876636       132.7000 
 1199   0.0000       4.882040       132.8471 
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 1201   0.0000       4.898486       133.2946 
 1202   0.0000       4.906384       133.5095 
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 1204   0.0000       4.912279       133.6699 
 1205   0.0000       4.951960       134.7497 
 1206   0.0000       4.992397       135.8500 
 1207   0.0000       5.023951       136.7087 
 1208   0.0000       5.027386       136.8021 
 1209   0.0000       5.034160       136.9865 
 1210   0.0000       5.056117       137.5839 
 1211   0.0000       5.058919       137.6602 
 1212   0.0000       5.077954       138.1781 
 1213   0.0000       5.084820       138.3650 
 1214   0.0000       5.088307       138.4599 
 1215   0.0000       5.124165       139.4356 
 1216   0.0000       5.125611       139.4750 
 1217   0.0000       5.133882       139.7000 
 1218   0.0000       5.153724       140.2400 
 1219   0.0000       5.158093       140.3589 
 1220   0.0000       5.174472       140.8045 
 1221   0.0000       5.181049       140.9835 
 1222   0.0000       5.184577       141.0795 
 1223   0.0000       5.185423       141.1025 
 1224   0.0000       5.195896       141.3875 
 1225   0.0000       5.199208       141.4776 
 1226   0.0000       5.202379       141.5639 
 1227   0.0000       5.213320       141.8617 
 1228   0.0000       5.238627       142.5503 
 1229   0.0000       5.242680       142.6606 
 1230   0.0000       5.247513       142.7921 
 1231   0.0000       5.255946       143.0216 
 1232   0.0000       5.258759       143.0981 
 1233   0.0000       5.270597       143.4202 
 1234   0.0000       5.271924       143.4563 
 1235   0.0000       5.288299       143.9019 
 1236   0.0000       5.289418       143.9324 
 1237   0.0000       5.293723       144.0495 
 1238   0.0000       5.296397       144.1223 
 1239   0.0000       5.297816       144.1609 
 1240   0.0000       5.306720       144.4032 
 1241   0.0000       5.316063       144.6574 
 1242   0.0000       5.321018       144.7923 
 1243   0.0000       5.335883       145.1967 
 1244   0.0000       5.354266       145.6970 
 1245   0.0000       5.367530       146.0579 
 1246   0.0000       5.371476       146.1653 
 1247   0.0000       5.373078       146.2089 
 1248   0.0000       5.375529       146.2756 
 1249   0.0000       5.384485       146.5193 
 1250   0.0000       5.393192       146.7562 
 1251   0.0000       5.408832       147.1818 
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 1253   0.0000       5.444633       148.1560 
 1254   0.0000       5.449534       148.2894 
 1255   0.0000       5.455960       148.4642 
 1256   0.0000       5.465739       148.7303 
 1257   0.0000       5.468013       148.7922 
 1258   0.0000       5.478300       149.0721 
 1259   0.0000       5.485965       149.2807 
 1260   0.0000      23.273355       633.3002 
 1261   0.0000      23.286183       633.6493 
 1262   0.0000      23.337147       635.0361 
 1263   0.0000      23.349759       635.3793 
 1264   0.0000      23.390863       636.4977 
 1265   0.0000      23.433940       637.6699 
 1266   0.0000      23.533002       640.3655 
 1267   0.0000      23.554432       640.9487 
 1268   0.0000      23.567979       641.3173 
 1269   0.0000      23.584028       641.7540 
 1270   0.0000      23.598258       642.1413 
 1271   0.0000      23.603979       642.2969 
 1272   0.0000      23.606544       642.3667 
 1273   0.0000      23.622681       642.8058 
 1274   0.0000      23.632768       643.0803 
 1275   0.0000      23.652190       643.6088 
 1276   0.0000      23.669434       644.0781 
 1277   0.0000      23.684475       644.4873 
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 1279   0.0000      23.700011       644.9101 
 1280   0.0000      23.715748       645.3383 
 1281   0.0000      23.732034       645.7815 
 1282   0.0000      23.732561       645.7958 
 1283   0.0000      23.740085       646.0006 
 1284   0.0000      23.747419       646.2001 
 1285   0.0000      23.763797       646.6458 
 1286   0.0000      23.785967       647.2491 
 1287   0.0000      23.833843       648.5518 
 1288   0.0000      23.841241       648.7531 
 1289   0.0000      23.842604       648.7902 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.133288
   1 C :   -0.191514
   2 C :   -0.189456
   3 C :   -0.113201
   4 C :   -0.192005
   5 H :    0.083216
   6 H :    0.093230
   7 H :    0.080853
   8 H :    0.089233
   9 H :    0.074226
  10 H :    0.080374
  11 H :    0.083912
  12 H :    0.076947
  13 H :    0.082671
  14 H :    0.087635
  15 C :   -0.150062
  16 C :   -0.160232
  17 C :   -0.166545
  18 C :   -0.156458
  19 C :   -0.170682
  20 H :    0.092600
  21 H :    0.079278
  22 H :    0.088277
  23 H :    0.088573
  24 H :    0.086755
  25 H :    0.085525
  26 H :    0.073946
  27 H :    0.049973
  28 H :    0.086414
  29 H :    0.058490
  30 C :   -0.223324
  31 C :   -0.156145
  32 C :   -0.139086
  33 C :   -0.145423
  34 C :   -0.103220
  35 H :    0.074153
  36 H :    0.081582
  37 H :    0.076337
  38 H :    0.081879
  39 H :    0.074068
  40 H :    0.073305
  41 H :    0.077250
  42 H :    0.079702
  43 H :    0.050174
  44 H :    0.099126
  45 C :   -0.142317
  46 C :   -0.166543
  47 C :   -0.155875
  48 C :   -0.140099
  49 C :   -0.189368
  50 H :    0.077195
  51 H :    0.086547
  52 H :    0.074364
  53 H :    0.066176
  54 H :    0.077459
  55 H :    0.079626
  56 H :    0.089789
  57 H :    0.081904
  58 H :    0.085417
  59 H :    0.080942
  60 C :   -0.148256
  61 C :   -0.134711
  62 C :   -0.213629
  63 C :   -0.132392
  64 C :   -0.184086
  65 H :    0.070894
  66 H :    0.081963
  67 H :    0.088559
  68 H :    0.077416
  69 H :    0.088877
  70 H :    0.083680
  71 H :    0.093071
  72 H :    0.068364
  73 H :    0.072831
  74 H :    0.087415
  75 C :   -0.094444
  76 C :   -0.219807
  77 C :   -0.124620
  78 C :   -0.142568
  79 C :   -0.169084
  80 H :    0.031958
  81 H :    0.089889
  82 H :    0.087042
  83 H :    0.069234
  84 H :    0.075974
  85 H :    0.087578
  86 H :    0.087485
  87 H :    0.066267
  88 H :    0.068002
  89 H :    0.082825
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.242454
   1 C :   -0.247413
   2 C :   -0.248737
   3 C :   -0.246236
   4 C :   -0.245537
   5 H :    0.122045
   6 H :    0.123841
   7 H :    0.123733
   8 H :    0.121460
   9 H :    0.119979
  10 H :    0.116993
  11 H :    0.120673
  12 H :    0.113311
  13 H :    0.127589
  14 H :    0.125748
  15 C :   -0.231903
  16 C :   -0.215343
  17 C :   -0.243045
  18 C :   -0.231971
  19 C :   -0.252498
  20 H :    0.117326
  21 H :    0.117907
  22 H :    0.121379
  23 H :    0.114421
  24 H :    0.116018
  25 H :    0.120101
  26 H :    0.118654
  27 H :    0.127115
  28 H :    0.118111
  29 H :    0.116451
  30 C :   -0.223343
  31 C :   -0.264823
  32 C :   -0.249872
  33 C :   -0.236671
  34 C :   -0.245630
  35 H :    0.124378
  36 H :    0.119909
  37 H :    0.130322
  38 H :    0.114331
  39 H :    0.127644
  40 H :    0.118472
  41 H :    0.121389
  42 H :    0.110037
  43 H :    0.134411
  44 H :    0.117791
  45 C :   -0.255148
  46 C :   -0.260675
  47 C :   -0.247885
  48 C :   -0.221445
  49 C :   -0.248717
  50 H :    0.126920
  51 H :    0.129994
  52 H :    0.122702
  53 H :    0.127583
  54 H :    0.112666
  55 H :    0.119190
  56 H :    0.131828
  57 H :    0.119215
  58 H :    0.117798
  59 H :    0.122309
  60 C :   -0.244963
  61 C :   -0.243802
  62 C :   -0.228855
  63 C :   -0.252167
  64 C :   -0.232758
  65 H :    0.116430
  66 H :    0.119827
  67 H :    0.120101
  68 H :    0.127611
  69 H :    0.123217
  70 H :    0.118342
  71 H :    0.121898
  72 H :    0.125533
  73 H :    0.124507
  74 H :    0.104610
  75 C :   -0.231827
  76 C :   -0.250356
  77 C :   -0.234753
  78 C :   -0.250475
  79 C :   -0.253659
  80 H :    0.129540
  81 H :    0.117506
  82 H :    0.116424
  83 H :    0.122117
  84 H :    0.130632
  85 H :    0.123599
  86 H :    0.123897
  87 H :    0.127822
  88 H :    0.124226
  89 H :    0.113377

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.773216  s :     2.773216
      pz      :     1.016034  p :     3.028392
      px      :     1.006268
      py      :     1.006090
      dz2     :     0.053822  d :     0.398924
      dxz     :     0.088567
      dyz     :     0.075819
      dx2y2   :     0.093933
      dxy     :     0.086784
      f0      :     0.003276  f :     0.041922
      f+1     :     0.004428
      f-1     :     0.007192
      f+2     :     0.005348
      f-2     :     0.004868
      f+3     :     0.008567
      f-3     :     0.008244
  1 C s       :     2.767490  s :     2.767490
      pz      :     1.015550  p :     3.029030
      px      :     1.014311
      py      :     0.999169
      dz2     :     0.050225  d :     0.408247
      dxz     :     0.072512
      dyz     :     0.100649
      dx2y2   :     0.094592
      dxy     :     0.090270
      f0      :     0.003402  f :     0.042646
      f+1     :     0.006007
      f-1     :     0.004538
      f+2     :     0.006191
      f-2     :     0.005669
      f+3     :     0.009857
      f-3     :     0.006983
  2 C s       :     2.759787  s :     2.759787
      pz      :     1.019896  p :     3.029112
      px      :     0.998864
      py      :     1.010352
      dz2     :     0.047360  d :     0.417217
      dxz     :     0.097799
      dyz     :     0.067494
      dx2y2   :     0.099451
      dxy     :     0.105113
      f0      :     0.004262  f :     0.042620
      f+1     :     0.003975
      f-1     :     0.003620
      f+2     :     0.006404
      f-2     :     0.007133
      f+3     :     0.009773
      f-3     :     0.007453
  3 C s       :     2.757928  s :     2.757928
      pz      :     1.020865  p :     3.030433
      px      :     1.005509
      py      :     1.004059
      dz2     :     0.057283  d :     0.414077
      dxz     :     0.074131
      dyz     :     0.099056
      dx2y2   :     0.093149
      dxy     :     0.090458
      f0      :     0.003728  f :     0.043798
      f+1     :     0.005894
      f-1     :     0.006171
      f+2     :     0.005556
      f-2     :     0.004725
      f+3     :     0.007324
      f-3     :     0.010401
  4 C s       :     2.773456  s :     2.773456
      pz      :     1.010933  p :     3.022887
      px      :     1.014412
      py      :     0.997542
      dz2     :     0.093712  d :     0.406947
      dxz     :     0.060810
      dyz     :     0.053028
      dx2y2   :     0.086196
      dxy     :     0.113202
      f0      :     0.005209  f :     0.042247
      f+1     :     0.005592
      f-1     :     0.002087
      f+2     :     0.006407
      f-2     :     0.007974
      f+3     :     0.006687
      f-3     :     0.008291
  5 H s       :     0.820071  s :     0.820071
      pz      :     0.021278  p :     0.057885
      px      :     0.023803
      py      :     0.012803
  6 H s       :     0.819660  s :     0.819660
      pz      :     0.028180  p :     0.056499
      px      :     0.013389
      py      :     0.014929
  7 H s       :     0.818258  s :     0.818258
      pz      :     0.021471  p :     0.058009
      px      :     0.012989
      py      :     0.023549
  8 H s       :     0.822080  s :     0.822080
      pz      :     0.027853  p :     0.056460
      px      :     0.012655
      py      :     0.015952
  9 H s       :     0.818730  s :     0.818730
      pz      :     0.023185  p :     0.061291
      px      :     0.022603
      py      :     0.015502
 10 H s       :     0.823723  s :     0.823723
      pz      :     0.029659  p :     0.059283
      px      :     0.017047
      py      :     0.012577
 11 H s       :     0.822905  s :     0.822905
      pz      :     0.018534  p :     0.056421
      px      :     0.023348
      py      :     0.014539
 12 H s       :     0.820678  s :     0.820678
      pz      :     0.031093  p :     0.066011
      px      :     0.014347
      py      :     0.020571
 13 H s       :     0.818736  s :     0.818736
      pz      :     0.030474  p :     0.053676
      px      :     0.012316
      py      :     0.010885
 14 H s       :     0.815862  s :     0.815862
      pz      :     0.015620  p :     0.058390
      px      :     0.017437
      py      :     0.025332
 15 C s       :     2.781143  s :     2.781143
      pz      :     1.021179  p :     3.035141
      px      :     0.987729
      py      :     1.026233
      dz2     :     0.080366  d :     0.377944
      dxz     :     0.090755
      dyz     :     0.089227
      dx2y2   :     0.054712
      dxy     :     0.062883
      f0      :     0.007920  f :     0.037676
      f+1     :     0.007922
      f-1     :     0.005459
      f+2     :     0.004267
      f-2     :     0.005034
      f+3     :     0.003332
      f-3     :     0.003741
 16 C s       :     2.800263  s :     2.800263
      pz      :     1.013506  p :     3.025082
      px      :     0.990299
      py      :     1.021277
      dz2     :     0.065927  d :     0.355704
      dxz     :     0.082991
      dyz     :     0.083800
      dx2y2   :     0.063817
      dxy     :     0.059169
      f0      :     0.008168  f :     0.034294
      f+1     :     0.005520
      f-1     :     0.003193
      f+2     :     0.003907
      f-2     :     0.005480
      f+3     :     0.004267
      f-3     :     0.003760
 17 C s       :     2.787574  s :     2.787574
      pz      :     1.005032  p :     3.037827
      px      :     1.006439
      py      :     1.026357
      dz2     :     0.102156  d :     0.380055
      dxz     :     0.096061
      dyz     :     0.055049
      dx2y2   :     0.040102
      dxy     :     0.086686
      f0      :     0.005695  f :     0.037588
      f+1     :     0.007144
      f-1     :     0.007016
      f+2     :     0.005805
      f-2     :     0.006172
      f+3     :     0.003027
      f-3     :     0.002729
 18 C s       :     2.800904  s :     2.800904
      pz      :     0.998826  p :     3.022705
      px      :     1.003542
      py      :     1.020338
      dz2     :     0.066577  d :     0.372934
      dxz     :     0.092471
      dyz     :     0.074181
      dx2y2   :     0.072755
      dxy     :     0.066951
      f0      :     0.004741  f :     0.035428
      f+1     :     0.008015
      f-1     :     0.003492
      f+2     :     0.004176
      f-2     :     0.004845
      f+3     :     0.006647
      f-3     :     0.003512
 19 C s       :     2.772093  s :     2.772093
      pz      :     1.020674  p :     3.043055
      px      :     0.998223
      py      :     1.024157
      dz2     :     0.092755  d :     0.397262
      dxz     :     0.097916
      dyz     :     0.086031
      dx2y2   :     0.064530
      dxy     :     0.056031
      f0      :     0.006038  f :     0.040088
      f+1     :     0.009317
      f-1     :     0.007224
      f+2     :     0.005601
      f-2     :     0.005312
      f+3     :     0.002195
      f-3     :     0.004401
 20 H s       :     0.822936  s :     0.822936
      pz      :     0.016469  p :     0.059738
      px      :     0.013348
      py      :     0.029921
 21 H s       :     0.819722  s :     0.819722
      pz      :     0.016707  p :     0.062371
      px      :     0.023693
      py      :     0.021971
 22 H s       :     0.822326  s :     0.822326
      pz      :     0.015360  p :     0.056295
      px      :     0.011187
      py      :     0.029747
 23 H s       :     0.823193  s :     0.823193
      pz      :     0.020485  p :     0.062386
      px      :     0.019449
      py      :     0.022452
 24 H s       :     0.823147  s :     0.823147
      pz      :     0.012827  p :     0.060835
      px      :     0.015784
      py      :     0.032224
 25 H s       :     0.821861  s :     0.821861
      pz      :     0.013531  p :     0.058039
      px      :     0.023461
      py      :     0.021047
 26 H s       :     0.823081  s :     0.823081
      pz      :     0.014518  p :     0.058265
      px      :     0.014311
      py      :     0.029437
 27 H s       :     0.817427  s :     0.817427
      pz      :     0.025758  p :     0.055458
      px      :     0.012788
      py      :     0.016912
 28 H s       :     0.818793  s :     0.818793
      pz      :     0.015384  p :     0.063096
      px      :     0.027192
      py      :     0.020520
 29 H s       :     0.823120  s :     0.823120
      pz      :     0.015064  p :     0.060429
      px      :     0.013583
      py      :     0.031783
 30 C s       :     2.801572  s :     2.801572
      pz      :     0.998213  p :     3.015563
      px      :     1.004792
      py      :     1.012558
      dz2     :     0.048890  d :     0.369532
      dxz     :     0.093505
      dyz     :     0.094648
      dx2y2   :     0.054919
      dxy     :     0.077571
      f0      :     0.005891  f :     0.036676
      f+1     :     0.007837
      f-1     :     0.003564
      f+2     :     0.004380
      f-2     :     0.005198
      f+3     :     0.007086
      f-3     :     0.002720
 31 C s       :     2.756700  s :     2.756700
      pz      :     1.031886  p :     3.036253
      px      :     0.989031
      py      :     1.015336
      dz2     :     0.105631  d :     0.426250
      dxz     :     0.101860
      dyz     :     0.076072
      dx2y2   :     0.107514
      dxy     :     0.035173
      f0      :     0.007865  f :     0.045619
      f+1     :     0.008214
      f-1     :     0.009200
      f+2     :     0.005458
      f-2     :     0.007670
      f+3     :     0.002397
      f-3     :     0.004814
 32 C s       :     2.753142  s :     2.753142
      pz      :     1.018671  p :     3.015015
      px      :     0.985151
      py      :     1.011193
      dz2     :     0.098101  d :     0.437381
      dxz     :     0.099062
      dyz     :     0.099858
      dx2y2   :     0.053416
      dxy     :     0.086943
      f0      :     0.008452  f :     0.044334
      f+1     :     0.009201
      f-1     :     0.005732
      f+2     :     0.006464
      f-2     :     0.004679
      f+3     :     0.006445
      f-3     :     0.003361
 33 C s       :     2.763645  s :     2.763645
      pz      :     1.017899  p :     3.027085
      px      :     0.996061
      py      :     1.013125
      dz2     :     0.074690  d :     0.403184
      dxz     :     0.083316
      dyz     :     0.107303
      dx2y2   :     0.063513
      dxy     :     0.074362
      f0      :     0.010921  f :     0.042758
      f+1     :     0.006971
      f-1     :     0.004408
      f+2     :     0.006358
      f-2     :     0.004488
      f+3     :     0.005518
      f-3     :     0.004095
 34 C s       :     2.781722  s :     2.781722
      pz      :     1.020493  p :     3.020666
      px      :     1.003357
      py      :     0.996816
      dz2     :     0.109774  d :     0.402172
      dxz     :     0.102524
      dyz     :     0.072694
      dx2y2   :     0.088843
      dxy     :     0.028338
      f0      :     0.007054  f :     0.041070
      f+1     :     0.007808
      f-1     :     0.008531
      f+2     :     0.004816
      f-2     :     0.007090
      f+3     :     0.002117
      f-3     :     0.003656
 35 H s       :     0.823087  s :     0.823087
      pz      :     0.015831  p :     0.052534
      px      :     0.015047
      py      :     0.021656
 36 H s       :     0.824103  s :     0.824103
      pz      :     0.019415  p :     0.055989
      px      :     0.016081
      py      :     0.020493
 37 H s       :     0.816848  s :     0.816848
      pz      :     0.013396  p :     0.052829
      px      :     0.027310
      py      :     0.012123
 38 H s       :     0.821181  s :     0.821181
      pz      :     0.014169  p :     0.064488
      px      :     0.014772
      py      :     0.035547
 39 H s       :     0.809636  s :     0.809636
      pz      :     0.014282  p :     0.062721
      px      :     0.020605
      py      :     0.027834
 40 H s       :     0.821725  s :     0.821725
      pz      :     0.023816  p :     0.059803
      px      :     0.014794
      py      :     0.021193
 41 H s       :     0.818905  s :     0.818905
      pz      :     0.018204  p :     0.059706
      px      :     0.013167
      py      :     0.028336
 42 H s       :     0.825591  s :     0.825591
      pz      :     0.017657  p :     0.064372
      px      :     0.022775
      py      :     0.023940
 43 H s       :     0.815494  s :     0.815494
      pz      :     0.010060  p :     0.050095
      px      :     0.010368
      py      :     0.029667
 44 H s       :     0.821356  s :     0.821356
      pz      :     0.014527  p :     0.060853
      px      :     0.032055
      py      :     0.014271
 45 C s       :     2.771051  s :     2.771051
      pz      :     1.008748  p :     3.018103
      px      :     0.995639
      py      :     1.013716
      dz2     :     0.102094  d :     0.420936
      dxz     :     0.085781
      dyz     :     0.089123
      dx2y2   :     0.094812
      dxy     :     0.049126
      f0      :     0.006310  f :     0.045058
      f+1     :     0.011296
      f-1     :     0.007588
      f+2     :     0.006568
      f-2     :     0.004304
      f+3     :     0.003677
      f-3     :     0.005315
 46 C s       :     2.757675  s :     2.757675
      pz      :     0.998248  p :     3.021016
      px      :     1.010751
      py      :     1.012017
      dz2     :     0.063111  d :     0.435078
      dxz     :     0.113390
      dyz     :     0.093448
      dx2y2   :     0.080024
      dxy     :     0.085105
      f0      :     0.007079  f :     0.046907
      f+1     :     0.010074
      f-1     :     0.003339
      f+2     :     0.005104
      f-2     :     0.008123
      f+3     :     0.009538
      f-3     :     0.003649
 47 C s       :     2.750295  s :     2.750295
      pz      :     1.005208  p :     3.036883
      px      :     1.009331
      py      :     1.022345
      dz2     :     0.114442  d :     0.415693
      dxz     :     0.101648
      dyz     :     0.068189
      dx2y2   :     0.074568
      dxy     :     0.056846
      f0      :     0.007859  f :     0.045014
      f+1     :     0.007530
      f-1     :     0.007906
      f+2     :     0.006275
      f-2     :     0.008252
      f+3     :     0.001584
      f-3     :     0.005609
 48 C s       :     2.788273  s :     2.788273
      pz      :     1.001517  p :     3.018876
      px      :     1.003255
      py      :     1.014105
      dz2     :     0.076868  d :     0.375154
      dxz     :     0.071968
      dyz     :     0.088186
      dx2y2   :     0.062926
      dxy     :     0.075206
      f0      :     0.008167  f :     0.039141
      f+1     :     0.006999
      f-1     :     0.004190
      f+2     :     0.006600
      f-2     :     0.003263
      f+3     :     0.006443
      f-3     :     0.003479
 49 C s       :     2.776400  s :     2.776400
      pz      :     1.010283  p :     3.026452
      px      :     0.992393
      py      :     1.023776
      dz2     :     0.085676  d :     0.405775
      dxz     :     0.106940
      dyz     :     0.078312
      dx2y2   :     0.060532
      dxy     :     0.074315
      f0      :     0.007735  f :     0.040090
      f+1     :     0.008161
      f-1     :     0.006269
      f+2     :     0.004399
      f-2     :     0.005321
      f+3     :     0.003512
      f-3     :     0.004694
 50 H s       :     0.815843  s :     0.815843
      pz      :     0.014944  p :     0.057237
      px      :     0.012482
      py      :     0.029811
 51 H s       :     0.821388  s :     0.821388
      pz      :     0.010034  p :     0.048618
      px      :     0.026436
      py      :     0.012148
 52 H s       :     0.820175  s :     0.820175
      pz      :     0.016797  p :     0.057123
      px      :     0.014107
      py      :     0.026219
 53 H s       :     0.815732  s :     0.815732
      pz      :     0.020148  p :     0.056685
      px      :     0.017505
      py      :     0.019032
 54 H s       :     0.819633  s :     0.819633
      pz      :     0.015833  p :     0.067701
      px      :     0.016257
      py      :     0.035611
 55 H s       :     0.817513  s :     0.817513
      pz      :     0.016496  p :     0.063297
      px      :     0.027639
      py      :     0.019161
 56 H s       :     0.821603  s :     0.821603
      pz      :     0.019074  p :     0.046569
      px      :     0.008364
      py      :     0.019131
 57 H s       :     0.818213  s :     0.818213
      pz      :     0.014076  p :     0.062572
      px      :     0.019114
      py      :     0.029382
 58 H s       :     0.822176  s :     0.822176
      pz      :     0.016446  p :     0.060025
      px      :     0.023211
      py      :     0.020368
 59 H s       :     0.821038  s :     0.821038
      pz      :     0.014220  p :     0.056653
      px      :     0.013089
      py      :     0.029344
 60 C s       :     2.766821  s :     2.766821
      pz      :     1.005304  p :     3.025816
      px      :     1.019837
      py      :     1.000675
      dz2     :     0.111476  d :     0.409888
      dxz     :     0.049918
      dyz     :     0.061513
      dx2y2   :     0.079799
      dxy     :     0.107182
      f0      :     0.004320  f :     0.042439
      f+1     :     0.004471
      f-1     :     0.005180
      f+2     :     0.007829
      f-2     :     0.007061
      f+3     :     0.006355
      f-3     :     0.007222
 61 C s       :     2.777475  s :     2.777475
      pz      :     1.013565  p :     3.026237
      px      :     1.019052
      py      :     0.993620
      dz2     :     0.040100  d :     0.398846
      dxz     :     0.089670
      dyz     :     0.094876
      dx2y2   :     0.075702
      dxy     :     0.098499
      f0      :     0.003272  f :     0.041243
      f+1     :     0.007512
      f-1     :     0.004564
      f+2     :     0.004540
      f-2     :     0.005167
      f+3     :     0.009115
      f-3     :     0.007074
 62 C s       :     2.800614  s :     2.800614
      pz      :     1.015690  p :     3.016650
      px      :     1.002762
      py      :     0.998198
      dz2     :     0.055724  d :     0.375083
      dxz     :     0.070394
      dyz     :     0.073578
      dx2y2   :     0.080408
      dxy     :     0.094979
      f0      :     0.003612  f :     0.036507
      f+1     :     0.003247
      f-1     :     0.005923
      f+2     :     0.003292
      f-2     :     0.006086
      f+3     :     0.005706
      f-3     :     0.008642
 63 C s       :     2.771423  s :     2.771423
      pz      :     1.014527  p :     3.035161
      px      :     1.018992
      py      :     1.001643
      dz2     :     0.090334  d :     0.402629
      dxz     :     0.066703
      dyz     :     0.045776
      dx2y2   :     0.099020
      dxy     :     0.100796
      f0      :     0.005738  f :     0.042954
      f+1     :     0.005705
      f-1     :     0.002019
      f+2     :     0.005617
      f-2     :     0.007880
      f+3     :     0.008399
      f-3     :     0.007597
 64 C s       :     2.766157  s :     2.766157
      pz      :     1.012582  p :     3.026778
      px      :     1.017446
      py      :     0.996749
      dz2     :     0.049992  d :     0.398865
      dxz     :     0.103597
      dyz     :     0.084317
      dx2y2   :     0.086350
      dxy     :     0.074609
      f0      :     0.003814  f :     0.040958
      f+1     :     0.005932
      f-1     :     0.007184
      f+2     :     0.005171
      f-2     :     0.004939
      f+3     :     0.008249
      f-3     :     0.005669
 65 H s       :     0.819272  s :     0.819272
      pz      :     0.014996  p :     0.064298
      px      :     0.027626
      py      :     0.021676
 66 H s       :     0.822178  s :     0.822178
      pz      :     0.032604  p :     0.057995
      px      :     0.012262
      py      :     0.013130
 67 H s       :     0.819501  s :     0.819501
      pz      :     0.023000  p :     0.060398
      px      :     0.022050
      py      :     0.015349
 68 H s       :     0.817682  s :     0.817682
      pz      :     0.020939  p :     0.054707
      px      :     0.012691
      py      :     0.021077
 69 H s       :     0.823214  s :     0.823214
      pz      :     0.014778  p :     0.053568
      px      :     0.024145
      py      :     0.014646
 70 H s       :     0.825111  s :     0.825111
      pz      :     0.029582  p :     0.056546
      px      :     0.013669
      py      :     0.013294
 71 H s       :     0.820760  s :     0.820760
      pz      :     0.014765  p :     0.057342
      px      :     0.013207
      py      :     0.029371
 72 H s       :     0.815324  s :     0.815324
      pz      :     0.032127  p :     0.059143
      px      :     0.014736
      py      :     0.012280
 73 H s       :     0.815695  s :     0.815695
      pz      :     0.024821  p :     0.059798
      px      :     0.014094
      py      :     0.020883
 74 H s       :     0.825346  s :     0.825346
      pz      :     0.023604  p :     0.070044
      px      :     0.028878
      py      :     0.017562
 75 C s       :     2.767562  s :     2.767562
      pz      :     1.004137  p :     3.023032
      px      :     1.011273
      py      :     1.007622
      dz2     :     0.095147  d :     0.398288
      dxz     :     0.080303
      dyz     :     0.094270
      dx2y2   :     0.035199
      dxy     :     0.093370
      f0      :     0.008125  f :     0.042945
      f+1     :     0.005294
      f-1     :     0.008350
      f+2     :     0.008153
      f-2     :     0.004874
      f+3     :     0.002258
      f-3     :     0.005891
 76 C s       :     2.771046  s :     2.771046
      pz      :     0.997471  p :     3.026188
      px      :     1.016006
      py      :     1.012711
      dz2     :     0.075350  d :     0.410816
      dxz     :     0.094361
      dyz     :     0.092852
      dx2y2   :     0.081892
      dxy     :     0.066361
      f0      :     0.004587  f :     0.042305
      f+1     :     0.004384
      f-1     :     0.010334
      f+2     :     0.006043
      f-2     :     0.006417
      f+3     :     0.005263
      f-3     :     0.005278
 77 C s       :     2.769469  s :     2.769469
      pz      :     1.002109  p :     3.020647
      px      :     1.015635
      py      :     1.002903
      dz2     :     0.083524  d :     0.402277
      dxz     :     0.075095
      dyz     :     0.106646
      dx2y2   :     0.073190
      dxy     :     0.063823
      f0      :     0.008801  f :     0.042359
      f+1     :     0.003845
      f-1     :     0.007230
      f+2     :     0.005605
      f-2     :     0.008301
      f+3     :     0.004822
      f-3     :     0.003755
 78 C s       :     2.756815  s :     2.756815
      pz      :     0.990629  p :     3.017979
      px      :     1.003244
      py      :     1.024106
      dz2     :     0.091197  d :     0.428884
      dxz     :     0.066594
      dyz     :     0.098514
      dx2y2   :     0.080365
      dxy     :     0.092214
      f0      :     0.006250  f :     0.046798
      f+1     :     0.006439
      f-1     :     0.007182
      f+2     :     0.009101
      f-2     :     0.004511
      f+3     :     0.006851
      f-3     :     0.006465
 79 C s       :     2.744009  s :     2.744009
      pz      :     0.995731  p :     3.025754
      px      :     1.011591
      py      :     1.018432
      dz2     :     0.077397  d :     0.436158
      dxz     :     0.077710
      dyz     :     0.117255
      dx2y2   :     0.077325
      dxy     :     0.086472
      f0      :     0.009648  f :     0.047738
      f+1     :     0.004635
      f-1     :     0.007378
      f+2     :     0.006885
      f-2     :     0.006228
      f+3     :     0.008151
      f-3     :     0.004813
 80 H s       :     0.809671  s :     0.809671
      pz      :     0.014427  p :     0.060789
      px      :     0.026914
      py      :     0.019448
 81 H s       :     0.821593  s :     0.821593
      pz      :     0.017333  p :     0.060901
      px      :     0.025791
      py      :     0.017777
 82 H s       :     0.821844  s :     0.821844
      pz      :     0.027701  p :     0.061732
      px      :     0.021146
      py      :     0.012885
 83 H s       :     0.825085  s :     0.825085
      pz      :     0.013780  p :     0.052798
      px      :     0.027103
      py      :     0.011915
 84 H s       :     0.814780  s :     0.814780
      pz      :     0.016596  p :     0.054588
      px      :     0.016133
      py      :     0.021858
 85 H s       :     0.816043  s :     0.816043
      pz      :     0.015425  p :     0.060358
      px      :     0.030792
      py      :     0.014142
 86 H s       :     0.819495  s :     0.819495
      pz      :     0.011543  p :     0.056607
      px      :     0.029925
      py      :     0.015139
 87 H s       :     0.813047  s :     0.813047
      pz      :     0.025881  p :     0.059132
      px      :     0.017887
      py      :     0.015363
 88 H s       :     0.814632  s :     0.814632
      pz      :     0.015122  p :     0.061142
      px      :     0.030615
      py      :     0.015406
 89 H s       :     0.819705  s :     0.819705
      pz      :     0.024595  p :     0.066918
      px      :     0.024575
      py      :     0.017747


                      *****************************
                      * 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      6.1333     6.0000    -0.1333     3.9061     3.9061     0.0000
  1 C      6.1915     6.0000    -0.1915     3.9029     3.9029     0.0000
  2 C      6.1895     6.0000    -0.1895     3.8858     3.8858    -0.0000
  3 C      6.1132     6.0000    -0.1132     3.8600     3.8600     0.0000
  4 C      6.1920     6.0000    -0.1920     3.9230     3.9230    -0.0000
  5 H      0.9168     1.0000     0.0832     0.9731     0.9731    -0.0000
  6 H      0.9068     1.0000     0.0932     0.9722     0.9722    -0.0000
  7 H      0.9191     1.0000     0.0809     0.9740     0.9740     0.0000
  8 H      0.9108     1.0000     0.0892     0.9750     0.9750     0.0000
  9 H      0.9258     1.0000     0.0742     0.9743     0.9743    -0.0000
 10 H      0.9196     1.0000     0.0804     0.9746     0.9746    -0.0000
 11 H      0.9161     1.0000     0.0839     0.9727     0.9727     0.0000
 12 H      0.9231     1.0000     0.0769     0.9665     0.9665     0.0000
 13 H      0.9173     1.0000     0.0827     0.9731     0.9731    -0.0000
 14 H      0.9124     1.0000     0.0876     0.9770     0.9770    -0.0000
 15 C      6.1501     6.0000    -0.1501     3.9020     3.9020     0.0000
 16 C      6.1602     6.0000    -0.1602     3.9206     3.9206     0.0000
 17 C      6.1665     6.0000    -0.1665     3.9025     3.9025    -0.0000
 18 C      6.1565     6.0000    -0.1565     3.8691     3.8691     0.0000
 19 C      6.1707     6.0000    -0.1707     3.8563     3.8563     0.0000
 20 H      0.9074     1.0000     0.0926     0.9750     0.9750     0.0000
 21 H      0.9207     1.0000     0.0793     0.9771     0.9771    -0.0000
 22 H      0.9117     1.0000     0.0883     0.9757     0.9757     0.0000
 23 H      0.9114     1.0000     0.0886     0.9799     0.9799     0.0000
 24 H      0.9132     1.0000     0.0868     0.9773     0.9773    -0.0000
 25 H      0.9145     1.0000     0.0855     0.9723     0.9723    -0.0000
 26 H      0.9261     1.0000     0.0739     0.9736     0.9736     0.0000
 27 H      0.9500     1.0000     0.0500     0.9863     0.9863     0.0000
 28 H      0.9136     1.0000     0.0864     0.9715     0.9715     0.0000
 29 H      0.9415     1.0000     0.0585     0.9901     0.9901     0.0000
 30 C      6.2233     6.0000    -0.2233     3.9017     3.9017    -0.0000
 31 C      6.1561     6.0000    -0.1561     3.9045     3.9045    -0.0000
 32 C      6.1391     6.0000    -0.1391     3.9399     3.9399    -0.0000
 33 C      6.1454     6.0000    -0.1454     3.9172     3.9172    -0.0000
 34 C      6.1032     6.0000    -0.1032     3.8558     3.8558    -0.0000
 35 H      0.9258     1.0000     0.0742     0.9794     0.9794    -0.0000
 36 H      0.9184     1.0000     0.0816     0.9767     0.9767    -0.0000
 37 H      0.9237     1.0000     0.0763     0.9749     0.9749     0.0000
 38 H      0.9181     1.0000     0.0819     0.9762     0.9762    -0.0000
 39 H      0.9259     1.0000     0.0741     0.9752     0.9752     0.0000
 40 H      0.9267     1.0000     0.0733     0.9843     0.9843    -0.0000
 41 H      0.9227     1.0000     0.0773     0.9808     0.9808    -0.0000
 42 H      0.9203     1.0000     0.0797     0.9774     0.9774    -0.0000
 43 H      0.9498     1.0000     0.0502     0.9902     0.9902    -0.0000
 44 H      0.9009     1.0000     0.0991     0.9715     0.9715    -0.0000
 45 C      6.1423     6.0000    -0.1423     3.8633     3.8633    -0.0000
 46 C      6.1665     6.0000    -0.1665     3.8551     3.8551    -0.0000
 47 C      6.1559     6.0000    -0.1559     3.9100     3.9100    -0.0000
 48 C      6.1401     6.0000    -0.1401     3.9168     3.9168     0.0000
 49 C      6.1894     6.0000    -0.1894     3.9007     3.9007     0.0000
 50 H      0.9228     1.0000     0.0772     0.9730     0.9730    -0.0000
 51 H      0.9135     1.0000     0.0865     0.9761     0.9761     0.0000
 52 H      0.9256     1.0000     0.0744     0.9700     0.9700    -0.0000
 53 H      0.9338     1.0000     0.0662     0.9724     0.9724    -0.0000
 54 H      0.9225     1.0000     0.0775     0.9754     0.9754    -0.0000
 55 H      0.9204     1.0000     0.0796     0.9744     0.9744    -0.0000
 56 H      0.9102     1.0000     0.0898     0.9759     0.9759     0.0000
 57 H      0.9181     1.0000     0.0819     0.9819     0.9819     0.0000
 58 H      0.9146     1.0000     0.0854     0.9751     0.9751     0.0000
 59 H      0.9191     1.0000     0.0809     0.9716     0.9716    -0.0000
 60 C      6.1483     6.0000    -0.1483     3.8762     3.8762     0.0000
 61 C      6.1347     6.0000    -0.1347     3.8789     3.8789     0.0000
 62 C      6.2136     6.0000    -0.2136     3.9023     3.9023     0.0000
 63 C      6.1324     6.0000    -0.1324     3.8554     3.8554    -0.0000
 64 C      6.1841     6.0000    -0.1841     3.9016     3.9016     0.0000
 65 H      0.9291     1.0000     0.0709     0.9817     0.9817     0.0000
 66 H      0.9180     1.0000     0.0820     0.9738     0.9738     0.0000
 67 H      0.9114     1.0000     0.0886     0.9819     0.9819     0.0000
 68 H      0.9226     1.0000     0.0774     0.9790     0.9790     0.0000
 69 H      0.9111     1.0000     0.0889     0.9747     0.9747    -0.0000
 70 H      0.9163     1.0000     0.0837     0.9744     0.9744    -0.0000
 71 H      0.9069     1.0000     0.0931     0.9743     0.9743    -0.0000
 72 H      0.9316     1.0000     0.0684     0.9800     0.9800    -0.0000
 73 H      0.9272     1.0000     0.0728     0.9772     0.9772     0.0000
 74 H      0.9126     1.0000     0.0874     0.9746     0.9746     0.0000
 75 C      6.0944     6.0000    -0.0944     3.8322     3.8322     0.0000
 76 C      6.2198     6.0000    -0.2198     3.9112     3.9112    -0.0000
 77 C      6.1246     6.0000    -0.1246     3.9095     3.9095    -0.0000
 78 C      6.1426     6.0000    -0.1426     3.8942     3.8942    -0.0000
 79 C      6.1691     6.0000    -0.1691     3.9239     3.9239    -0.0000
 80 H      0.9680     1.0000     0.0320     1.0071     1.0071     0.0000
 81 H      0.9101     1.0000     0.0899     0.9746     0.9746     0.0000
 82 H      0.9130     1.0000     0.0870     0.9749     0.9749    -0.0000
 83 H      0.9308     1.0000     0.0692     0.9773     0.9773     0.0000
 84 H      0.9240     1.0000     0.0760     0.9827     0.9827    -0.0000
 85 H      0.9124     1.0000     0.0876     0.9796     0.9796     0.0000
 86 H      0.9125     1.0000     0.0875     0.9718     0.9718     0.0000
 87 H      0.9337     1.0000     0.0663     0.9816     0.9816    -0.0000
 88 H      0.9320     1.0000     0.0680     0.9824     0.9824    -0.0000
 89 H      0.9172     1.0000     0.0828     0.9711     0.9711    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9789 B(  0-C ,  4-C ) :   0.9883 B(  0-C ,  5-H ) :   0.9928 
B(  0-C ,  6-H ) :   0.9852 B(  1-C ,  2-C ) :   0.9681 B(  1-C ,  7-H ) :   0.9959 
B(  1-C ,  8-H ) :   0.9870 B(  2-C ,  3-C ) :   0.9578 B(  2-C ,  9-H ) :   0.9982 
B(  2-C , 10-H ) :   0.9900 B(  3-C ,  4-C ) :   0.9611 B(  3-C , 11-H ) :   0.9910 
B(  3-C , 12-H ) :   0.9929 B(  4-C , 13-H ) :   0.9883 B(  4-C , 14-H ) :   0.9941 
B( 15-C , 16-C ) :   0.9851 B( 15-C , 19-C ) :   0.9506 B( 15-C , 20-H ) :   0.9918 
B( 15-C , 21-H ) :   0.9999 B( 16-C , 17-C ) :   0.9824 B( 16-C , 22-H ) :   0.9900 
B( 16-C , 23-H ) :   0.9913 B( 17-C , 18-C ) :   0.9560 B( 17-C , 24-H ) :   0.9959 
B( 17-C , 25-H ) :   0.9934 B( 18-C , 19-C ) :   0.9652 B( 18-C , 26-H ) :   0.9994 
B( 18-C , 27-H ) :   0.9928 B( 19-C , 28-H ) :   0.9985 B( 19-C , 29-H ) :   0.9916 
B( 30-C , 31-C ) :   0.9730 B( 30-C , 34-C ) :   0.9558 B( 30-C , 35-H ) :   0.9949 
B( 30-C , 36-H ) :   0.9892 B( 31-C , 32-C ) :   0.9858 B( 31-C , 37-H ) :   0.9922 
B( 31-C , 38-H ) :   0.9904 B( 32-C , 33-C ) :   0.9769 B( 32-C , 39-H ) :   1.0003 
B( 32-C , 40-H ) :   0.9967 B( 33-C , 34-C ) :   0.9681 B( 33-C , 41-H ) :   0.9985 
B( 33-C , 42-H ) :   0.9883 B( 34-C , 43-H ) :   1.0021 B( 34-C , 44-H ) :   0.9809 
B( 45-C , 46-C ) :   0.9466 B( 45-C , 49-C ) :   0.9788 B( 45-C , 50-H ) :   1.0005 
B( 45-C , 51-H ) :   0.9814 B( 46-C , 47-C ) :   0.9628 B( 46-C , 52-H ) :   0.9851 
B( 46-C , 53-H ) :   1.0030 B( 47-C , 48-C ) :   0.9828 B( 47-C , 54-H ) :   0.9936 
B( 47-C , 55-H ) :   0.9980 B( 48-C , 49-C ) :   0.9794 B( 48-C , 56-H ) :   0.9816 
B( 48-C , 57-H ) :   0.9948 B( 49-C , 58-H ) :   0.9882 B( 49-C , 59-H ) :   0.9973 
B( 60-C , 61-C ) :   0.9694 B( 60-C , 64-C ) :   0.9674 B( 60-C , 65-H ) :   0.9937 
B( 60-C , 66-H ) :   0.9887 B( 61-C , 62-C ) :   0.9694 B( 61-C , 67-H ) :   0.9865 
B( 61-C , 68-H ) :   0.9915 B( 62-C , 63-C ) :   0.9624 B( 62-C , 69-H ) :   0.9892 
B( 62-C , 70-H ) :   0.9937 B( 63-C , 64-C ) :   0.9648 B( 63-C , 71-H ) :   0.9839 
B( 63-C , 72-H ) :   0.9949 B( 64-C , 73-H ) :   0.9949 B( 64-C , 74-H ) :   0.9937 
B( 75-C , 76-C ) :   0.9484 B( 75-C , 79-C ) :   0.9658 B( 75-C , 80-H ) :   1.0033 
B( 75-C , 81-H ) :   0.9804 B( 76-C , 77-C ) :   0.9796 B( 76-C , 82-H ) :   0.9954 
B( 76-C , 83-H ) :   0.9960 B( 77-C , 78-C ) :   0.9765 B( 77-C , 84-H ) :   0.9882 
B( 77-C , 85-H ) :   0.9916 B( 78-C , 79-C ) :   0.9727 B( 78-C , 86-H ) :   0.9876 
B( 78-C , 87-H ) :   0.9990 B( 79-C , 88-H ) :   0.9924 B( 79-C , 89-H ) :   0.9975 


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

Total SCF time: 0 days 0 hours 3 min 47 sec 

Total time                  ....     227.889 sec
Sum of individual times     ....     223.929 sec  ( 98.3%)

Fock matrix formation       ....     209.953 sec  ( 92.1%)
  Split-RI-J                ....      19.388 sec  (  9.2% of F)
  Chain of spheres X        ....     189.674 sec  ( 90.3% of F)
Diagonalization             ....       2.124 sec  (  0.9%)
Density matrix formation    ....       0.335 sec  (  0.1%)
Population analysis         ....       0.526 sec  (  0.2%)
Initial guess               ....       1.872 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.717 sec  (  0.8%)
SOSCF solution              ....       1.943 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 283.5 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 (    0.126 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.916 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 (    1.642 sec)
  Aux angular momentum 1               ... done (    2.597 sec)
  Aux angular momentum 2               ... done (    2.826 sec)
  Aux angular momentum 3               ... done (    1.807 sec)
  Aux angular momentum 4               ... done (    0.736 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.218 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.781 sec

IA-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.410 sec

  Phase 2 completed in     7.805 sec
RI-Integral transformation completed in    18.034 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 =  1247.434 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.065830216 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                  ...    24121
Total number of batches                      ...      416
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4112.4 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6353e-01 (   8.5 sec)
     CP-SCF ITERATION   1:   3.4833e-02 (   8.6 sec)
     CP-SCF ITERATION   2:   7.7465e-03 (   8.7 sec)
     CP-SCF ITERATION   3:   1.5442e-03 (   8.8 sec)
     CP-SCF ITERATION   4:   4.7531e-04 (   8.9 sec)
     CP-SCF ITERATION   5:   1.0323e-04 (   8.8 sec)
     CP-SCF ITERATION   6:   3.4872e-05 (   8.9 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

------------------------------------
ENERGY WEIGHTED DENSITY FINALIZATION
------------------------------------

Gathering the parts of the W-matrix              ... done
Forming the Z-density                            ... done
Transforming Z to the AO basis                   ... done
Calculating G(Z)                                 ... done
Finalizing the W-matrix                          ... done
Transforming W to the AO basis and storing       ... done
Entering the RIJONX and RIJCOSX sections

 <<< Calculate the Separable Gradient (Coulomb contribution) with J-auxbasis >>> 

Starting the three-index derivative integrals:

 <<< Calculate the Non-Separable Gradient with C-auxbasis >>>

Starting the three-index derivative integrals:
Operator 0  - Memory available             ...  4500 MB
Operator 0  - Memory needed per MO         ...  62.6 MB
Operator 0  - Number of orbitals per batch ... 6
Operator 0  - Number of batches            ... 1

OPERATOR  0   PASS   0:  MOs    30 ...   35 +   36 ...   41 +   42 ...   47 +   48 ...   53
                            +   54 ...   59 +   60 ...   65 +   66 ...   71 +   72 ...   77
                            +   78 ...   83 +   84 ...   89 +   90 ...   95 +   96 ...  101
                            +  102 ...  107 +  108 ...  113 +  114 ...  119

----------------------------------
MP2 DERIVATIVE INTEGRAL GENERATION
----------------------------------


Input Correlated Electron Density   ... MyMol.pmp2re
Input Energy Weighted Density       ... MyMol.wmp2.tmp
Input SCF Electron Density          ... MyMol.scfp

One-Electron Terms    ...
                        ... One-Electron Terms done

-----------------------------------------------------------
MP2 COSX Grid Generation
-----------------------------------------------------------

General Integration Accuracy     IntAcc      ... 4.871
Radial Grid Type                 RadialGrid  ... OptM3 with GC (2021)
Angular Grid (max. ang.)         AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method      GridPruning ... 4 (adaptive)
Weight generation scheme         WeightScheme... Becke
Basis function cutoff            BFCut       ... 1.0000e-11
Integration weight cutoff        WCut        ... 1.0000e-14
Angular grids for H and He will be reduced by one unit
Partially contracted basis set               ... on
Rotationally invariant grid construction     ... off

Total number of grid points                  ...   404821
Total number of batches                      ...     6375
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4498
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 :   -0.141869
   1 C :   -0.199128
   2 C :   -0.197350
   3 C :   -0.121709
   4 C :   -0.200275
   5 H :    0.087206
   6 H :    0.097485
   7 H :    0.084873
   8 H :    0.093113
   9 H :    0.078761
  10 H :    0.084120
  11 H :    0.088324
  12 H :    0.080601
  13 H :    0.086723
  14 H :    0.091776
  15 C :   -0.157949
  16 C :   -0.167583
  17 C :   -0.174502
  18 C :   -0.164332
  19 C :   -0.176719
  20 H :    0.096282
  21 H :    0.083107
  22 H :    0.092024
  23 H :    0.092234
  24 H :    0.090622
  25 H :    0.089308
  26 H :    0.078125
  27 H :    0.053861
  28 H :    0.090549
  29 H :    0.060832
  30 C :   -0.230261
  31 C :   -0.164416
  32 C :   -0.146786
  33 C :   -0.153266
  34 C :   -0.112040
  35 H :    0.078002
  36 H :    0.085201
  37 H :    0.080385
  38 H :    0.085805
  39 H :    0.078010
  40 H :    0.077257
  41 H :    0.081169
  42 H :    0.083525
  43 H :    0.054603
  44 H :    0.103346
  45 C :   -0.150194
  46 C :   -0.174895
  47 C :   -0.163715
  48 C :   -0.147724
  49 C :   -0.197116
  50 H :    0.081130
  51 H :    0.090299
  52 H :    0.078076
  53 H :    0.070540
  54 H :    0.081358
  55 H :    0.083939
  56 H :    0.093517
  57 H :    0.085758
  58 H :    0.089157
  59 H :    0.084885
  60 C :   -0.156211
  61 C :   -0.142004
  62 C :   -0.221629
  63 C :   -0.139686
  64 C :   -0.191398
  65 H :    0.074804
  66 H :    0.085740
  67 H :    0.092381
  68 H :    0.081183
  69 H :    0.092572
  70 H :    0.087498
  71 H :    0.096836
  72 H :    0.072157
  73 H :    0.076482
  74 H :    0.091228
  75 C :   -0.101650
  76 C :   -0.227924
  77 C :   -0.132121
  78 C :   -0.150359
  79 C :   -0.177053
  80 H :    0.035870
  81 H :    0.094021
  82 H :    0.090922
  83 H :    0.072933
  84 H :    0.079877
  85 H :    0.091370
  86 H :    0.091295
  87 H :    0.070193
  88 H :    0.071855
  89 H :    0.086759
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.245921
   1 C :   -0.250888
   2 C :   -0.252089
   3 C :   -0.249364
   4 C :   -0.249216
   5 H :    0.123697
   6 H :    0.125624
   7 H :    0.125371
   8 H :    0.123183
   9 H :    0.121543
  10 H :    0.118617
  11 H :    0.122366
  12 H :    0.114904
  13 H :    0.129287
  14 H :    0.127444
  15 C :   -0.235327
  16 C :   -0.219328
  17 C :   -0.246253
  18 C :   -0.235952
  19 C :   -0.255439
  20 H :    0.119117
  21 H :    0.119610
  22 H :    0.123215
  23 H :    0.116302
  24 H :    0.117851
  25 H :    0.121867
  26 H :    0.120464
  27 H :    0.129076
  28 H :    0.119839
  29 H :    0.118042
  30 C :   -0.227833
  31 C :   -0.267662
  32 C :   -0.252775
  33 C :   -0.239879
  34 C :   -0.249057
  35 H :    0.126231
  36 H :    0.121715
  37 H :    0.131957
  38 H :    0.115992
  39 H :    0.129117
  40 H :    0.120102
  41 H :    0.123044
  42 H :    0.111756
  43 H :    0.136019
  44 H :    0.119651
  45 C :   -0.258559
  46 C :   -0.263777
  47 C :   -0.250647
  48 C :   -0.225518
  49 C :   -0.252248
  50 H :    0.128494
  51 H :    0.131760
  52 H :    0.124317
  53 H :    0.129120
  54 H :    0.114215
  55 H :    0.120780
  56 H :    0.133677
  57 H :    0.120987
  58 H :    0.119516
  59 H :    0.123985
  60 C :   -0.248181
  61 C :   -0.246971
  62 C :   -0.233205
  63 C :   -0.255197
  64 C :   -0.236132
  65 H :    0.118100
  66 H :    0.121514
  67 H :    0.121921
  68 H :    0.129260
  69 H :    0.125027
  70 H :    0.120133
  71 H :    0.123691
  72 H :    0.127133
  73 H :    0.126070
  74 H :    0.106360
  75 C :   -0.235279
  76 C :   -0.253835
  77 C :   -0.238145
  78 C :   -0.253633
  79 C :   -0.256245
  80 H :    0.131111
  81 H :    0.119311
  82 H :    0.118127
  83 H :    0.123726
  84 H :    0.132320
  85 H :    0.125273
  86 H :    0.125560
  87 H :    0.129343
  88 H :    0.125758
  89 H :    0.114963

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.771525  s :     2.771525
      pz      :     1.008334  p :     3.002187
      px      :     0.997581
      py      :     0.996272
      dz2     :     0.059429  d :     0.424456
      dxz     :     0.093737
      dyz     :     0.080779
      dx2y2   :     0.098367
      dxy     :     0.092143
      f0      :     0.004073  f :     0.047754
      f+1     :     0.005245
      f-1     :     0.007978
      f+2     :     0.006136
      f-2     :     0.005826
      f+3     :     0.009446
      f-3     :     0.009050
  1 C s       :     2.765781  s :     2.765781
      pz      :     1.007892  p :     3.002708
      px      :     1.004235
      py      :     0.990580
      dz2     :     0.055909  d :     0.433877
      dxz     :     0.077507
      dyz     :     0.105757
      dx2y2   :     0.098883
      dxy     :     0.095820
      f0      :     0.004185  f :     0.048523
      f+1     :     0.006752
      f-1     :     0.005421
      f+2     :     0.006937
      f-2     :     0.006649
      f+3     :     0.010604
      f-3     :     0.007975
  2 C s       :     2.758038  s :     2.758038
      pz      :     1.012249  p :     3.002545
      px      :     0.990056
      py      :     1.000239
      dz2     :     0.053426  d :     0.442949
      dxz     :     0.102816
      dyz     :     0.072573
      dx2y2   :     0.104281
      dxy     :     0.109854
      f0      :     0.005026  f :     0.048557
      f+1     :     0.004909
      f-1     :     0.004419
      f+2     :     0.007178
      f-2     :     0.007884
      f+3     :     0.010599
      f-3     :     0.008542
  3 C s       :     2.756222  s :     2.756222
      pz      :     1.012631  p :     3.003696
      px      :     0.996348
      py      :     0.994717
      dz2     :     0.062725  d :     0.439710
      dxz     :     0.079659
      dyz     :     0.103709
      dx2y2   :     0.098722
      dxy     :     0.094896
      f0      :     0.004539  f :     0.049736
      f+1     :     0.006601
      f-1     :     0.007027
      f+2     :     0.006644
      f-2     :     0.005508
      f+3     :     0.008194
      f-3     :     0.011223
  4 C s       :     2.771748  s :     2.771748
      pz      :     1.003357  p :     2.996877
      px      :     1.004878
      py      :     0.988642
      dz2     :     0.098797  d :     0.432489
      dxz     :     0.066472
      dyz     :     0.058403
      dx2y2   :     0.091345
      dxy     :     0.117472
      f0      :     0.006144  f :     0.048103
      f+1     :     0.006376
      f-1     :     0.002879
      f+2     :     0.007220
      f-2     :     0.008666
      f+3     :     0.007774
      f-3     :     0.009043
  5 H s       :     0.812699  s :     0.812699
      pz      :     0.023262  p :     0.063605
      px      :     0.026115
      py      :     0.014228
  6 H s       :     0.812352  s :     0.812352
      pz      :     0.030588  p :     0.062024
      px      :     0.014910
      py      :     0.016527
  7 H s       :     0.810883  s :     0.810883
      pz      :     0.023416  p :     0.063747
      px      :     0.014417
      py      :     0.025914
  8 H s       :     0.814736  s :     0.814736
      pz      :     0.030257  p :     0.062081
      px      :     0.014155
      py      :     0.017669
  9 H s       :     0.811288  s :     0.811288
      pz      :     0.025210  p :     0.067169
      px      :     0.024860
      py      :     0.017099
 10 H s       :     0.816289  s :     0.816289
      pz      :     0.032198  p :     0.065094
      px      :     0.018848
      py      :     0.014048
 11 H s       :     0.815549  s :     0.815549
      pz      :     0.020307  p :     0.062085
      px      :     0.025605
      py      :     0.016173
 12 H s       :     0.813234  s :     0.813234
      pz      :     0.033560  p :     0.071862
      px      :     0.015794
      py      :     0.022508
 13 H s       :     0.811386  s :     0.811386
      pz      :     0.033299  p :     0.059327
      px      :     0.013730
      py      :     0.012298
 14 H s       :     0.808524  s :     0.808524
      pz      :     0.017164  p :     0.064032
      px      :     0.019188
      py      :     0.027680
 15 C s       :     2.779406  s :     2.779406
      pz      :     1.011467  p :     3.008758
      px      :     0.978749
      py      :     1.018542
      dz2     :     0.086058  d :     0.403772
      dxz     :     0.095100
      dyz     :     0.093834
      dx2y2   :     0.060229
      dxy     :     0.068551
      f0      :     0.009010  f :     0.043390
      f+1     :     0.008734
      f-1     :     0.006228
      f+2     :     0.004967
      f-2     :     0.005764
      f+3     :     0.004063
      f-3     :     0.004624
 16 C s       :     2.798556  s :     2.798556
      pz      :     1.004392  p :     2.999408
      px      :     0.981224
      py      :     1.013792
      dz2     :     0.071357  d :     0.381504
      dxz     :     0.087899
      dyz     :     0.088666
      dx2y2   :     0.069038
      dxy     :     0.064543
      f0      :     0.008940  f :     0.039860
      f+1     :     0.006451
      f-1     :     0.003941
      f+2     :     0.004707
      f-2     :     0.006255
      f+3     :     0.004956
      f-3     :     0.004609
 17 C s       :     2.785852  s :     2.785852
      pz      :     0.994755  p :     3.011326
      px      :     0.997567
      py      :     1.019004
      dz2     :     0.106718  d :     0.405772
      dxz     :     0.101432
      dyz     :     0.060076
      dx2y2   :     0.045877
      dxy     :     0.091669
      f0      :     0.006546  f :     0.043304
      f+1     :     0.008210
      f-1     :     0.007715
      f+2     :     0.006573
      f-2     :     0.006939
      f+3     :     0.003828
      f-3     :     0.003491
 18 C s       :     2.799157  s :     2.799157
      pz      :     0.989881  p :     2.996263
      px      :     0.993931
      py      :     1.012451
      dz2     :     0.071729  d :     0.399401
      dxz     :     0.098136
      dyz     :     0.079446
      dx2y2   :     0.077881
      dxy     :     0.072208
      f0      :     0.005490  f :     0.041131
      f+1     :     0.008836
      f-1     :     0.004236
      f+2     :     0.005142
      f-2     :     0.005811
      f+3     :     0.007325
      f-3     :     0.004292
 19 C s       :     2.770345  s :     2.770345
      pz      :     1.010404  p :     3.015964
      px      :     0.989426
      py      :     1.016134
      dz2     :     0.098200  d :     0.423198
      dxz     :     0.102510
      dyz     :     0.090742
      dx2y2   :     0.069917
      dxy     :     0.061829
      f0      :     0.007223  f :     0.045933
      f+1     :     0.010118
      f-1     :     0.007961
      f+2     :     0.006355
      f-2     :     0.006108
      f+3     :     0.002906
      f-3     :     0.005261
 20 H s       :     0.815623  s :     0.815623
      pz      :     0.018169  p :     0.065260
      px      :     0.014744
      py      :     0.032348
 21 H s       :     0.812339  s :     0.812339
      pz      :     0.018380  p :     0.068051
      px      :     0.025845
      py      :     0.023826
 22 H s       :     0.814975  s :     0.814975
      pz      :     0.017017  p :     0.061810
      px      :     0.012536
      py      :     0.032256
 23 H s       :     0.815804  s :     0.815804
      pz      :     0.022387  p :     0.067895
      px      :     0.021204
      py      :     0.024304
 24 H s       :     0.815755  s :     0.815755
      pz      :     0.014194  p :     0.066394
      px      :     0.017382
      py      :     0.034818
 25 H s       :     0.814508  s :     0.814508
      pz      :     0.014993  p :     0.063625
      px      :     0.025698
      py      :     0.022935
 26 H s       :     0.815378  s :     0.815378
      pz      :     0.016179  p :     0.064157
      px      :     0.015881
      py      :     0.032098
 27 H s       :     0.809672  s :     0.809672
      pz      :     0.028195  p :     0.061252
      px      :     0.014399
      py      :     0.018657
 28 H s       :     0.811308  s :     0.811308
      pz      :     0.016984  p :     0.068853
      px      :     0.029637
      py      :     0.022232
 29 H s       :     0.815742  s :     0.815742
      pz      :     0.016733  p :     0.066215
      px      :     0.015035
      py      :     0.034447
 30 C s       :     2.799880  s :     2.799880
      pz      :     0.989577  p :     2.989872
      px      :     0.995813
      py      :     1.004482
      dz2     :     0.054183  d :     0.395747
      dxz     :     0.098942
      dyz     :     0.099750
      dx2y2   :     0.060034
      dxy     :     0.082839
      f0      :     0.006597  f :     0.042334
      f+1     :     0.008551
      f-1     :     0.004292
      f+2     :     0.005210
      f-2     :     0.006463
      f+3     :     0.007745
      f-3     :     0.003476
 31 C s       :     2.754923  s :     2.754923
      pz      :     1.021603  p :     3.009636
      px      :     0.980711
      py      :     1.007322
      dz2     :     0.110419  d :     0.451485
      dxz     :     0.106555
      dyz     :     0.081194
      dx2y2   :     0.112150
      dxy     :     0.041167
      f0      :     0.008854  f :     0.051618
      f+1     :     0.009020
      f-1     :     0.010136
      f+2     :     0.006291
      f-2     :     0.008468
      f+3     :     0.003154
      f-3     :     0.005696
 32 C s       :     2.751283  s :     2.751283
      pz      :     1.009341  p :     2.989009
      px      :     0.976257
      py      :     1.003411
      dz2     :     0.103302  d :     0.462135
      dxz     :     0.103130
      dyz     :     0.104696
      dx2y2   :     0.058958
      dxy     :     0.092050
      f0      :     0.009389  f :     0.050348
      f+1     :     0.010027
      f-1     :     0.006837
      f+2     :     0.007188
      f-2     :     0.005478
      f+3     :     0.007238
      f-3     :     0.004191
 33 C s       :     2.761911  s :     2.761911
      pz      :     1.008518  p :     3.000824
      px      :     0.986842
      py      :     1.005463
      dz2     :     0.080284  d :     0.428523
      dxz     :     0.088096
      dyz     :     0.111780
      dx2y2   :     0.068841
      dxy     :     0.079522
      f0      :     0.011810  f :     0.048621
      f+1     :     0.007849
      f-1     :     0.005271
      f+2     :     0.007137
      f-2     :     0.005321
      f+3     :     0.006250
      f-3     :     0.004983
 34 C s       :     2.779975  s :     2.779975
      pz      :     1.010237  p :     2.994579
      px      :     0.995206
      py      :     0.989136
      dz2     :     0.114406  d :     0.427636
      dxz     :     0.107193
      dyz     :     0.077683
      dx2y2   :     0.093843
      dxy     :     0.034511
      f0      :     0.008007  f :     0.046868
      f+1     :     0.008761
      f-1     :     0.009361
      f+2     :     0.005604
      f-2     :     0.007822
      f+3     :     0.002858
      f-3     :     0.004456
 35 H s       :     0.815526  s :     0.815526
      pz      :     0.017704  p :     0.058243
      px      :     0.016779
      py      :     0.023759
 36 H s       :     0.816664  s :     0.816664
      pz      :     0.021401  p :     0.061621
      px      :     0.017740
      py      :     0.022481
 37 H s       :     0.809532  s :     0.809532
      pz      :     0.015024  p :     0.058511
      px      :     0.029932
      py      :     0.013555
 38 H s       :     0.813880  s :     0.813880
      pz      :     0.015567  p :     0.070128
      px      :     0.016117
      py      :     0.038444
 39 H s       :     0.802349  s :     0.802349
      pz      :     0.015761  p :     0.068535
      px      :     0.022494
      py      :     0.030280
 40 H s       :     0.814408  s :     0.814408
      pz      :     0.026109  p :     0.065490
      px      :     0.016255
      py      :     0.023126
 41 H s       :     0.811611  s :     0.811611
      pz      :     0.020093  p :     0.065346
      px      :     0.014545
      py      :     0.030708
 42 H s       :     0.818281  s :     0.818281
      pz      :     0.019340  p :     0.069962
      px      :     0.024719
      py      :     0.025903
 43 H s       :     0.808029  s :     0.808029
      pz      :     0.011517  p :     0.055952
      px      :     0.011813
      py      :     0.032622
 44 H s       :     0.813938  s :     0.813938
      pz      :     0.016021  p :     0.066411
      px      :     0.034712
      py      :     0.015678
 45 C s       :     2.769340  s :     2.769340
      pz      :     0.998812  p :     2.992226
      px      :     0.987343
      py      :     1.006070
      dz2     :     0.107219  d :     0.446032
      dxz     :     0.090567
      dyz     :     0.093606
      dx2y2   :     0.099630
      dxy     :     0.055011
      f0      :     0.007477  f :     0.050962
      f+1     :     0.012079
      f-1     :     0.008314
      f+2     :     0.007316
      f-2     :     0.005081
      f+3     :     0.004446
      f-3     :     0.006249
 46 C s       :     2.755902  s :     2.755902
      pz      :     0.989432  p :     2.994762
      px      :     1.001126
      py      :     1.004205
      dz2     :     0.068184  d :     0.460227
      dxz     :     0.118487
      dyz     :     0.098375
      dx2y2   :     0.084924
      dxy     :     0.090256
      f0      :     0.007832  f :     0.052886
      f+1     :     0.010924
      f-1     :     0.004044
      f+2     :     0.006108
      f-2     :     0.009196
      f+3     :     0.010247
      f-3     :     0.004535
 47 C s       :     2.748526  s :     2.748526
      pz      :     0.995129  p :     3.010247
      px      :     1.000662
      py      :     1.014455
      dz2     :     0.118731  d :     0.440945
      dxz     :     0.106772
      dyz     :     0.073245
      dx2y2   :     0.079909
      dxy     :     0.062288
      f0      :     0.008708  f :     0.050929
      f+1     :     0.008561
      f-1     :     0.008737
      f+2     :     0.007127
      f-2     :     0.009040
      f+3     :     0.002324
      f-3     :     0.006433
 48 C s       :     2.786623  s :     2.786623
      pz      :     0.992782  p :     2.993253
      px      :     0.993850
      py      :     1.006621
      dz2     :     0.082210  d :     0.400828
      dxz     :     0.076951
      dyz     :     0.093117
      dx2y2   :     0.068330
      dxy     :     0.080220
      f0      :     0.008917  f :     0.044814
      f+1     :     0.007817
      f-1     :     0.005134
      f+2     :     0.007382
      f-2     :     0.004037
      f+3     :     0.007257
      f-3     :     0.004270
 49 C s       :     2.774614  s :     2.774614
      pz      :     1.000735  p :     3.000440
      px      :     0.983338
      py      :     1.016367
      dz2     :     0.091301  d :     0.431251
      dxz     :     0.110988
      dyz     :     0.083059
      dx2y2   :     0.066324
      dxy     :     0.079579
      f0      :     0.008850  f :     0.045944
      f+1     :     0.009015
      f-1     :     0.006987
      f+2     :     0.005124
      f-2     :     0.006051
      f+3     :     0.004361
      f-3     :     0.005555
 50 H s       :     0.808540  s :     0.808540
      pz      :     0.016577  p :     0.062966
      px      :     0.013869
      py      :     0.032520
 51 H s       :     0.814158  s :     0.814158
      pz      :     0.011469  p :     0.054081
      px      :     0.028986
      py      :     0.013626
 52 H s       :     0.812780  s :     0.812780
      pz      :     0.018634  p :     0.062903
      px      :     0.015662
      py      :     0.028607
 53 H s       :     0.808273  s :     0.808273
      pz      :     0.022301  p :     0.062607
      px      :     0.019341
      py      :     0.020966
 54 H s       :     0.812366  s :     0.812366
      pz      :     0.017232  p :     0.073420
      px      :     0.017682
      py      :     0.038506
 55 H s       :     0.810221  s :     0.810221
      pz      :     0.018062  p :     0.069000
      px      :     0.030097
      py      :     0.020841
 56 H s       :     0.814393  s :     0.814393
      pz      :     0.021150  p :     0.051930
      px      :     0.009699
      py      :     0.021081
 57 H s       :     0.810883  s :     0.810883
      pz      :     0.015527  p :     0.068130
      px      :     0.020869
      py      :     0.031735
 58 H s       :     0.814811  s :     0.814811
      pz      :     0.018148  p :     0.065673
      px      :     0.025397
      py      :     0.022129
 59 H s       :     0.813649  s :     0.813649
      pz      :     0.015810  p :     0.062367
      px      :     0.014611
      py      :     0.031945
 60 C s       :     2.765041  s :     2.765041
      pz      :     0.997462  p :     2.999871
      px      :     1.010867
      py      :     0.991541
      dz2     :     0.115950  d :     0.434975
      dxz     :     0.055360
      dyz     :     0.067168
      dx2y2   :     0.084747
      dxy     :     0.111750
      f0      :     0.005318  f :     0.048294
      f+1     :     0.005244
      f-1     :     0.005967
      f+2     :     0.008590
      f-2     :     0.007834
      f+3     :     0.007132
      f-3     :     0.008208
 61 C s       :     2.775721  s :     2.775721
      pz      :     1.005535  p :     3.000215
      px      :     1.009594
      py      :     0.985086
      dz2     :     0.045531  d :     0.423997
      dxz     :     0.094568
      dyz     :     0.099909
      dx2y2   :     0.080617
      dxy     :     0.103372
      f0      :     0.004042  f :     0.047037
      f+1     :     0.008221
      f-1     :     0.005297
      f+2     :     0.005429
      f-2     :     0.006276
      f+3     :     0.009857
      f-3     :     0.007916
 62 C s       :     2.798857  s :     2.798857
      pz      :     1.008075  p :     2.991336
      px      :     0.994547
      py      :     0.988714
      dz2     :     0.061307  d :     0.400841
      dxz     :     0.075647
      dyz     :     0.078629
      dx2y2   :     0.084876
      dxy     :     0.100382
      f0      :     0.004413  f :     0.042170
      f+1     :     0.003995
      f-1     :     0.006689
      f+2     :     0.003979
      f-2     :     0.007038
      f+3     :     0.006641
      f-3     :     0.009416
 63 C s       :     2.769668  s :     2.769668
      pz      :     1.006803  p :     3.008751
      px      :     1.008944
      py      :     0.993004
      dz2     :     0.095460  d :     0.427991
      dxz     :     0.071938
      dyz     :     0.051218
      dx2y2   :     0.103558
      dxy     :     0.105818
      f0      :     0.006651  f :     0.048787
      f+1     :     0.006506
      f-1     :     0.002775
      f+2     :     0.006364
      f-2     :     0.008605
      f+3     :     0.009379
      f-3     :     0.008506
 64 C s       :     2.764334  s :     2.764334
      pz      :     1.004446  p :     3.000807
      px      :     1.008416
      py      :     0.987945
      dz2     :     0.055167  d :     0.424232
      dxz     :     0.108472
      dyz     :     0.089620
      dx2y2   :     0.091485
      dxy     :     0.079487
      f0      :     0.004577  f :     0.046759
      f+1     :     0.006691
      f-1     :     0.007901
      f+2     :     0.006317
      f-2     :     0.005833
      f+3     :     0.008969
      f-3     :     0.006472
 65 H s       :     0.811957  s :     0.811957
      pz      :     0.016365  p :     0.069943
      px      :     0.030059
      py      :     0.023519
 66 H s       :     0.814901  s :     0.814901
      pz      :     0.035442  p :     0.063585
      px      :     0.013618
      py      :     0.014526
 67 H s       :     0.812210  s :     0.812210
      pz      :     0.024972  p :     0.065870
      px      :     0.023979
      py      :     0.016919
 68 H s       :     0.810408  s :     0.810408
      pz      :     0.022956  p :     0.060331
      px      :     0.014145
      py      :     0.023230
 69 H s       :     0.815846  s :     0.815846
      pz      :     0.016394  p :     0.059128
      px      :     0.026509
      py      :     0.016225
 70 H s       :     0.817690  s :     0.817690
      pz      :     0.032141  p :     0.062177
      px      :     0.015211
      py      :     0.014826
 71 H s       :     0.813527  s :     0.813527
      pz      :     0.016205  p :     0.062782
      px      :     0.014688
      py      :     0.031888
 72 H s       :     0.808037  s :     0.808037
      pz      :     0.034989  p :     0.064830
      px      :     0.016169
      py      :     0.013671
 73 H s       :     0.808426  s :     0.808426
      pz      :     0.026981  p :     0.065504
      px      :     0.015677
      py      :     0.022845
 74 H s       :     0.818029  s :     0.818029
      pz      :     0.025491  p :     0.075612
      px      :     0.031210
      py      :     0.018911
 75 C s       :     2.765817  s :     2.765817
      pz      :     0.994444  p :     2.996643
      px      :     1.003568
      py      :     0.998631
      dz2     :     0.099804  d :     0.424061
      dxz     :     0.085163
      dyz     :     0.099564
      dx2y2   :     0.041056
      dxy     :     0.098473
      f0      :     0.008971  f :     0.048759
      f+1     :     0.006070
      f-1     :     0.009290
      f+2     :     0.008872
      f-2     :     0.005871
      f+3     :     0.002991
      f-3     :     0.006693
 76 C s       :     2.769296  s :     2.769296
      pz      :     0.988994  p :     3.000082
      px      :     1.008532
      py      :     1.002556
      dz2     :     0.080193  d :     0.436296
      dxz     :     0.099374
      dyz     :     0.098407
      dx2y2   :     0.086916
      dxy     :     0.071406
      f0      :     0.005392  f :     0.048161
      f+1     :     0.005177
      f-1     :     0.011099
      f+2     :     0.007163
      f-2     :     0.007293
      f+3     :     0.005998
      f-3     :     0.006037
 77 C s       :     2.767741  s :     2.767741
      pz      :     0.992760  p :     2.994618
      px      :     1.007686
      py      :     0.994172
      dz2     :     0.088114  d :     0.427581
      dxz     :     0.080475
      dyz     :     0.111455
      dx2y2   :     0.078515
      dxy     :     0.069022
      f0      :     0.009566  f :     0.048205
      f+1     :     0.004750
      f-1     :     0.008016
      f+2     :     0.006651
      f-2     :     0.009124
      f+3     :     0.005562
      f-3     :     0.004535
 78 C s       :     2.755028  s :     2.755028
      pz      :     0.981992  p :     2.992101
      px      :     0.995683
      py      :     1.014426
      dz2     :     0.096252  d :     0.453755
      dxz     :     0.072334
      dyz     :     0.102610
      dx2y2   :     0.085931
      dxy     :     0.096627
      f0      :     0.007025  f :     0.052749
      f+1     :     0.007502
      f-1     :     0.008028
      f+2     :     0.009859
      f-2     :     0.005244
      f+3     :     0.007616
      f-3     :     0.007475
 79 C s       :     2.742181  s :     2.742181
      pz      :     0.986829  p :     2.999483
      px      :     1.004245
      py      :     1.008409
      dz2     :     0.082866  d :     0.460869
      dxz     :     0.082754
      dyz     :     0.121262
      dx2y2   :     0.082982
      dxy     :     0.091006
      f0      :     0.010427  f :     0.053711
      f+1     :     0.005446
      f-1     :     0.008425
      f+2     :     0.007711
      f-2     :     0.006976
      f+3     :     0.008894
      f-3     :     0.005833
 80 H s       :     0.802223  s :     0.802223
      pz      :     0.015882  p :     0.066666
      px      :     0.029310
      py      :     0.021473
 81 H s       :     0.814245  s :     0.814245
      pz      :     0.018987  p :     0.066444
      px      :     0.027981
      py      :     0.019476
 82 H s       :     0.814478  s :     0.814478
      pz      :     0.030224  p :     0.067395
      px      :     0.022906
      py      :     0.014265
 83 H s       :     0.817749  s :     0.817749
      pz      :     0.015455  p :     0.058525
      px      :     0.029627
      py      :     0.013443
 84 H s       :     0.807524  s :     0.807524
      pz      :     0.018331  p :     0.060156
      px      :     0.017754
      py      :     0.024071
 85 H s       :     0.808806  s :     0.808806
      pz      :     0.016912  p :     0.065921
      px      :     0.033374
      py      :     0.015634
 86 H s       :     0.812294  s :     0.812294
      pz      :     0.012899  p :     0.062147
      px      :     0.032482
      py      :     0.016766
 87 H s       :     0.805813  s :     0.805813
      pz      :     0.028336  p :     0.064844
      px      :     0.019622
      py      :     0.016885
 88 H s       :     0.807413  s :     0.807413
      pz      :     0.016613  p :     0.066829
      px      :     0.033255
      py      :     0.016960
 89 H s       :     0.812465  s :     0.812465
      pz      :     0.026711  p :     0.072572
      px      :     0.026500
      py      :     0.019361


                      *****************************
                      * 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      6.1419     6.0000    -0.1419     4.0139     3.6947     0.3192
  1 C      6.1991     6.0000    -0.1991     4.0133     3.6915     0.3218
  2 C      6.1973     6.0000    -0.1973     3.9990     3.6757     0.3234
  3 C      6.1217     6.0000    -0.1217     3.9679     3.6511     0.3169
  4 C      6.2003     6.0000    -0.2003     4.0342     3.7099     0.3243
  5 H      0.9128     1.0000     0.0872     0.9824     0.9302     0.0522
  6 H      0.9025     1.0000     0.0975     0.9809     0.9303     0.0506
  7 H      0.9151     1.0000     0.0849     0.9833     0.9309     0.0524
  8 H      0.9069     1.0000     0.0931     0.9841     0.9316     0.0526
  9 H      0.9212     1.0000     0.0788     0.9837     0.9322     0.0515
 10 H      0.9159     1.0000     0.0841     0.9846     0.9311     0.0535
 11 H      0.9117     1.0000     0.0883     0.9817     0.9302     0.0515
 12 H      0.9194     1.0000     0.0806     0.9765     0.9253     0.0512
 13 H      0.9133     1.0000     0.0867     0.9826     0.9292     0.0534
 14 H      0.9082     1.0000     0.0918     0.9859     0.9341     0.0518
 15 C      6.1579     6.0000    -0.1579     4.0118     3.6891     0.3227
 16 C      6.1676     6.0000    -0.1676     4.0282     3.7025     0.3256
 17 C      6.1745     6.0000    -0.1745     4.0132     3.6893     0.3239
 18 C      6.1643     6.0000    -0.1643     3.9826     3.6462     0.3364
 19 C      6.1767     6.0000    -0.1767     3.9645     3.6430     0.3215
 20 H      0.9037     1.0000     0.0963     0.9843     0.9327     0.0516
 21 H      0.9169     1.0000     0.0831     0.9866     0.9351     0.0515
 22 H      0.9080     1.0000     0.0920     0.9850     0.9326     0.0524
 23 H      0.9078     1.0000     0.0922     0.9892     0.9383     0.0508
 24 H      0.9094     1.0000     0.0906     0.9864     0.9355     0.0509
 25 H      0.9107     1.0000     0.0893     0.9817     0.9294     0.0523
 26 H      0.9219     1.0000     0.0781     0.9834     0.9294     0.0540
 27 H      0.9461     1.0000     0.0539     0.9974     0.9400     0.0574
 28 H      0.9095     1.0000     0.0905     0.9803     0.9295     0.0508
 29 H      0.9392     1.0000     0.0608     1.0030     0.9459     0.0571
 30 C      6.2303     6.0000    -0.2303     4.0150     3.6789     0.3362
 31 C      6.1644     6.0000    -0.1644     4.0136     3.6967     0.3169
 32 C      6.1468     6.0000    -0.1468     4.0456     3.7317     0.3138
 33 C      6.1533     6.0000    -0.1533     4.0233     3.7084     0.3149
 34 C      6.1120     6.0000    -0.1120     3.9658     3.6394     0.3263
 35 H      0.9220     1.0000     0.0780     0.9893     0.9332     0.0560
 36 H      0.9148     1.0000     0.0852     0.9867     0.9321     0.0546
 37 H      0.9196     1.0000     0.0804     0.9841     0.9299     0.0542
 38 H      0.9142     1.0000     0.0858     0.9854     0.9361     0.0493
 39 H      0.9220     1.0000     0.0780     0.9849     0.9333     0.0516
 40 H      0.9227     1.0000     0.0773     0.9941     0.9421     0.0520
 41 H      0.9188     1.0000     0.0812     0.9901     0.9391     0.0510
 42 H      0.9165     1.0000     0.0835     0.9869     0.9377     0.0493
 43 H      0.9454     1.0000     0.0546     1.0001     0.9429     0.0572
 44 H      0.8967     1.0000     0.1033     0.9802     0.9302     0.0500
 45 C      6.1502     6.0000    -0.1502     3.9720     3.6527     0.3193
 46 C      6.1749     6.0000    -0.1749     3.9671     3.6459     0.3212
 47 C      6.1637     6.0000    -0.1637     4.0170     3.7051     0.3120
 48 C      6.1477     6.0000    -0.1477     4.0233     3.7014     0.3219
 49 C      6.1971     6.0000    -0.1971     4.0120     3.6869     0.3251
 50 H      0.9189     1.0000     0.0811     0.9826     0.9298     0.0527
 51 H      0.9097     1.0000     0.0903     0.9853     0.9303     0.0550
 52 H      0.9219     1.0000     0.0781     0.9805     0.9265     0.0540
 53 H      0.9295     1.0000     0.0705     0.9822     0.9289     0.0533
 54 H      0.9186     1.0000     0.0814     0.9851     0.9357     0.0494
 55 H      0.9161     1.0000     0.0839     0.9836     0.9343     0.0492
 56 H      0.9065     1.0000     0.0935     0.9850     0.9294     0.0556
 57 H      0.9142     1.0000     0.0858     0.9911     0.9407     0.0503
 58 H      0.9108     1.0000     0.0892     0.9845     0.9323     0.0522
 59 H      0.9151     1.0000     0.0849     0.9811     0.9273     0.0539
 60 C      6.1562     6.0000    -0.1562     3.9849     3.6683     0.3166
 61 C      6.1420     6.0000    -0.1420     3.9857     3.6689     0.3168
 62 C      6.2216     6.0000    -0.2216     4.0158     3.6829     0.3329
 63 C      6.1397     6.0000    -0.1397     3.9623     3.6472     0.3151
 64 C      6.1914     6.0000    -0.1914     4.0102     3.6920     0.3182
 65 H      0.9252     1.0000     0.0748     0.9914     0.9409     0.0505
 66 H      0.9143     1.0000     0.0857     0.9833     0.9320     0.0514
 67 H      0.9076     1.0000     0.0924     0.9910     0.9406     0.0504
 68 H      0.9188     1.0000     0.0812     0.9887     0.9353     0.0534
 69 H      0.9074     1.0000     0.0926     0.9842     0.9299     0.0544
 70 H      0.9125     1.0000     0.0875     0.9838     0.9304     0.0534
 71 H      0.9032     1.0000     0.0968     0.9833     0.9325     0.0508
 72 H      0.9278     1.0000     0.0722     0.9899     0.9372     0.0527
 73 H      0.9235     1.0000     0.0765     0.9873     0.9341     0.0532
 74 H      0.9088     1.0000     0.0912     0.9838     0.9360     0.0478
 75 C      6.1016     6.0000    -0.1016     3.9380     3.6205     0.3174
 76 C      6.2279     6.0000    -0.2279     4.0241     3.6983     0.3258
 77 C      6.1321     6.0000    -0.1321     4.0143     3.6997     0.3146
 78 C      6.1504     6.0000    -0.1504     4.0001     3.6878     0.3123
 79 C      6.1771     6.0000    -0.1771     4.0300     3.7209     0.3092
 80 H      0.9641     1.0000     0.0359     1.0181     0.9631     0.0551
 81 H      0.9060     1.0000     0.0940     0.9836     0.9339     0.0497
 82 H      0.9091     1.0000     0.0909     0.9840     0.9330     0.0510
 83 H      0.9271     1.0000     0.0729     0.9877     0.9315     0.0562
 84 H      0.9201     1.0000     0.0799     0.9921     0.9388     0.0533
 85 H      0.9086     1.0000     0.0914     0.9888     0.9381     0.0508
 86 H      0.9087     1.0000     0.0913     0.9811     0.9299     0.0512
 87 H      0.9298     1.0000     0.0702     0.9914     0.9389     0.0525
 88 H      0.9281     1.0000     0.0719     0.9924     0.9409     0.0515
 89 H      0.9132     1.0000     0.0868     0.9803     0.9322     0.0481

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9166 B(  0-C ,  4-C ) :   0.9250 B(  0-C ,  5-H ) :   0.9509 
B(  0-C ,  6-H ) :   0.9446 B(  1-C ,  2-C ) :   0.9063 B(  1-C ,  7-H ) :   0.9539 
B(  1-C ,  8-H ) :   0.9451 B(  2-C ,  3-C ) :   0.8960 B(  2-C ,  9-H ) :   0.9570 
B(  2-C , 10-H ) :   0.9477 B(  3-C ,  4-C ) :   0.8991 B(  3-C , 11-H ) :   0.9499 
B(  3-C , 12-H ) :   0.9524 B(  4-C , 13-H ) :   0.9458 B(  4-C , 14-H ) :   0.9524 
B( 15-C , 16-C ) :   0.9165 B( 15-C , 19-C ) :   0.8915 B( 15-C , 20-H ) :   0.9508 
B( 15-C , 21-H ) :   0.9589 B( 16-C , 17-C ) :   0.9187 B( 16-C , 22-H ) :   0.9482 
B( 16-C , 23-H ) :   0.9510 B( 17-C , 18-C ) :   0.8918 B( 17-C , 24-H ) :   0.9555 
B( 17-C , 25-H ) :   0.9516 B( 18-C , 19-C ) :   0.8984 B( 18-C , 26-H ) :   0.9558 
B( 18-C , 27-H ) :   0.9474 B( 19-C , 28-H ) :   0.9572 B( 19-C , 29-H ) :   0.9486 
B( 30-C , 31-C ) :   0.9083 B( 30-C , 34-C ) :   0.8893 B( 30-C , 35-H ) :   0.9500 
B( 30-C , 36-H ) :   0.9459 B( 31-C , 32-C ) :   0.9286 B( 31-C , 37-H ) :   0.9485 
B( 31-C , 38-H ) :   0.9516 B( 32-C , 33-C ) :   0.9113 B( 32-C , 39-H ) :   0.9592 
B( 32-C , 40-H ) :   0.9560 B( 33-C , 34-C ) :   0.9078 B( 33-C , 41-H ) :   0.9580 
B( 33-C , 42-H ) :   0.9502 B( 34-C , 43-H ) :   0.9556 B( 34-C , 44-H ) :   0.9408 
B( 45-C , 46-C ) :   0.8869 B( 45-C , 49-C ) :   0.9167 B( 45-C , 50-H ) :   0.9584 
B( 45-C , 51-H ) :   0.9374 B( 46-C , 47-C ) :   0.9011 B( 46-C , 52-H ) :   0.9428 
B( 46-C , 53-H ) :   0.9602 B( 47-C , 48-C ) :   0.9203 B( 47-C , 54-H ) :   0.9551 
B( 47-C , 55-H ) :   0.9589 B( 48-C , 49-C ) :   0.9150 B( 48-C , 56-H ) :   0.9368 
B( 48-C , 57-H ) :   0.9549 B( 49-C , 58-H ) :   0.9469 B( 49-C , 59-H ) :   0.9540 
B( 60-C , 61-C ) :   0.9111 B( 60-C , 64-C ) :   0.9010 B( 60-C , 65-H ) :   0.9543 
B( 60-C , 66-H ) :   0.9483 B( 61-C , 62-C ) :   0.9034 B( 61-C , 67-H ) :   0.9468 
B( 61-C , 68-H ) :   0.9492 B( 62-C , 63-C ) :   0.8992 B( 62-C , 69-H ) :   0.9458 
B( 62-C , 70-H ) :   0.9510 B( 63-C , 64-C ) :   0.9046 B( 63-C , 71-H ) :   0.9436 
B( 63-C , 72-H ) :   0.9533 B( 64-C , 73-H ) :   0.9529 B( 64-C , 74-H ) :   0.9565 
B( 75-C , 76-C ) :   0.8850 B( 75-C , 79-C ) :   0.9028 B( 75-C , 80-H ) :   0.9602 
B( 75-C , 81-H ) :   0.9409 B( 76-C , 77-C ) :   0.9185 B( 76-C , 82-H ) :   0.9547 
B( 76-C , 83-H ) :   0.9515 B( 77-C , 78-C ) :   0.9142 B( 77-C , 84-H ) :   0.9459 
B( 77-C , 85-H ) :   0.9514 B( 78-C , 79-C ) :   0.9141 B( 78-C , 86-H ) :   0.9472 
B( 78-C , 87-H ) :   0.9574 B( 79-C , 88-H ) :   0.9524 B( 79-C , 89-H ) :   0.9596 



                *******************************************
                * 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 :   -0.202351
   1 C :   -0.240687
   2 C :   -0.239623
   3 C :   -0.183505
   4 C :   -0.238534
   5 H :    0.113367
   6 H :    0.116199
   7 H :    0.111518
   8 H :    0.118724
   9 H :    0.104186
  10 H :    0.109491
  11 H :    0.109825
  12 H :    0.106429
  13 H :    0.108666
  14 H :    0.117956
  15 C :   -0.213009
  16 C :   -0.214943
  17 C :   -0.226514
  18 C :   -0.219329
  19 C :   -0.229177
  20 H :    0.120478
  21 H :    0.109731
  22 H :    0.114097
  23 H :    0.115480
  24 H :    0.115531
  25 H :    0.112863
  26 H :    0.106490
  27 H :    0.086761
  28 H :    0.119467
  29 H :    0.089307
  30 C :   -0.266684
  31 C :   -0.218602
  32 C :   -0.204070
  33 C :   -0.208681
  34 C :   -0.165460
  35 H :    0.102356
  36 H :    0.111888
  37 H :    0.108797
  38 H :    0.111320
  39 H :    0.105497
  40 H :    0.106766
  41 H :    0.108796
  42 H :    0.107182
  43 H :    0.077928
  44 H :    0.122843
  45 C :   -0.191861
  46 C :   -0.226300
  47 C :   -0.221679
  48 C :   -0.192133
  49 C :   -0.248322
  50 H :    0.105241
  51 H :    0.113261
  52 H :    0.102276
  53 H :    0.098687
  54 H :    0.109126
  55 H :    0.107654
  56 H :    0.114317
  57 H :    0.108496
  58 H :    0.115026
  59 H :    0.110957
  60 C :   -0.212595
  61 C :   -0.195696
  62 C :   -0.256926
  63 C :   -0.197333
  64 C :   -0.235769
  65 H :    0.103127
  66 H :    0.110105
  67 H :    0.115319
  68 H :    0.106473
  69 H :    0.113858
  70 H :    0.110987
  71 H :    0.118951
  72 H :    0.100121
  73 H :    0.103881
  74 H :    0.115603
  75 C :   -0.163579
  76 C :   -0.271454
  77 C :   -0.186670
  78 C :   -0.204094
  79 C :   -0.227653
  80 H :    0.070117
  81 H :    0.115141
  82 H :    0.116907
  83 H :    0.102710
  84 H :    0.104600
  85 H :    0.114257
  86 H :    0.114080
  87 H :    0.098920
  88 H :    0.100833
  89 H :    0.112263
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.265959
   1 C :   -0.271229
   2 C :   -0.272073
   3 C :   -0.269201
   4 C :   -0.269193
   5 H :    0.133446
   6 H :    0.135339
   7 H :    0.135778
   8 H :    0.133246
   9 H :    0.131106
  10 H :    0.128071
  11 H :    0.132824
  12 H :    0.122749
  13 H :    0.140078
  14 H :    0.137310
  15 C :   -0.254578
  16 C :   -0.238229
  17 C :   -0.265311
  18 C :   -0.254814
  19 C :   -0.274856
  20 H :    0.128885
  21 H :    0.129342
  22 H :    0.133126
  23 H :    0.125612
  24 H :    0.127524
  25 H :    0.132148
  26 H :    0.130664
  27 H :    0.139741
  28 H :    0.129197
  29 H :    0.126902
  30 C :   -0.247673
  31 C :   -0.287654
  32 C :   -0.272317
  33 C :   -0.258851
  34 C :   -0.269135
  35 H :    0.137479
  36 H :    0.130732
  37 H :    0.143424
  38 H :    0.124296
  39 H :    0.138469
  40 H :    0.130347
  41 H :    0.132549
  42 H :    0.120569
  43 H :    0.147192
  44 H :    0.128916
  45 C :   -0.279124
  46 C :   -0.283824
  47 C :   -0.270367
  48 C :   -0.245421
  49 C :   -0.272493
  50 H :    0.138287
  51 H :    0.143539
  52 H :    0.133795
  53 H :    0.139202
  54 H :    0.122376
  55 H :    0.129520
  56 H :    0.145895
  57 H :    0.129636
  58 H :    0.129086
  59 H :    0.135046
  60 C :   -0.267372
  61 C :   -0.266992
  62 C :   -0.253177
  63 C :   -0.274917
  64 C :   -0.255222
  65 H :    0.127523
  66 H :    0.131166
  67 H :    0.131372
  68 H :    0.139391
  69 H :    0.135919
  70 H :    0.130062
  71 H :    0.133260
  72 H :    0.137553
  73 H :    0.136727
  74 H :    0.114091
  75 C :   -0.254058
  76 C :   -0.274004
  77 C :   -0.258189
  78 C :   -0.273147
  79 C :   -0.275314
  80 H :    0.141316
  81 H :    0.128200
  82 H :    0.127686
  83 H :    0.135033
  84 H :    0.143428
  85 H :    0.134035
  86 H :    0.135304
  87 H :    0.139869
  88 H :    0.136191
  89 H :    0.123126

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.777551  s :     2.777551
      pz      :     1.020306  p :     3.026365
      px      :     1.005997
      py      :     1.000062
      dz2     :     0.057738  d :     0.414514
      dxz     :     0.089645
      dyz     :     0.079560
      dx2y2   :     0.097611
      dxy     :     0.089960
      f0      :     0.004043  f :     0.047528
      f+1     :     0.005211
      f-1     :     0.007875
      f+2     :     0.006077
      f-2     :     0.005764
      f+3     :     0.009379
      f-3     :     0.009179
  1 C s       :     2.771615  s :     2.771615
      pz      :     1.021557  p :     3.027337
      px      :     1.007286
      py      :     0.998494
      dz2     :     0.054134  d :     0.424007
      dxz     :     0.076971
      dyz     :     0.101184
      dx2y2   :     0.098872
      dxy     :     0.092847
      f0      :     0.004154  f :     0.048270
      f+1     :     0.006723
      f-1     :     0.005312
      f+2     :     0.006819
      f-2     :     0.006632
      f+3     :     0.010759
      f-3     :     0.007871
  2 C s       :     2.764111  s :     2.764111
      pz      :     1.026631  p :     3.025710
      px      :     0.997465
      py      :     1.001614
      dz2     :     0.050098  d :     0.434007
      dxz     :     0.098906
      dyz     :     0.073464
      dx2y2   :     0.103241
      dxy     :     0.108298
      f0      :     0.004973  f :     0.048246
      f+1     :     0.004701
      f-1     :     0.004448
      f+2     :     0.007149
      f-2     :     0.007833
      f+3     :     0.010726
      f-3     :     0.008416
  3 C s       :     2.762234  s :     2.762234
      pz      :     1.024384  p :     3.027436
      px      :     1.002472
      py      :     1.000580
      dz2     :     0.061855  d :     0.430056
      dxz     :     0.076323
      dyz     :     0.101562
      dx2y2   :     0.095623
      dxy     :     0.094693
      f0      :     0.004487  f :     0.049476
      f+1     :     0.006629
      f-1     :     0.006891
      f+2     :     0.006539
      f-2     :     0.005478
      f+3     :     0.008203
      f-3     :     0.011248
  4 C s       :     2.777687  s :     2.777687
      pz      :     1.016645  p :     3.020548
      px      :     1.009715
      py      :     0.994188
      dz2     :     0.094626  d :     0.423116
      dxz     :     0.064843
      dyz     :     0.058367
      dx2y2   :     0.090481
      dxy     :     0.114799
      f0      :     0.005920  f :     0.047842
      f+1     :     0.006448
      f-1     :     0.002858
      f+2     :     0.007242
      f-2     :     0.008615
      f+3     :     0.007613
      f-3     :     0.009147
  5 H s       :     0.801641  s :     0.801641
      pz      :     0.023562  p :     0.064913
      px      :     0.026507
      py      :     0.014843
  6 H s       :     0.801432  s :     0.801432
      pz      :     0.030628  p :     0.063230
      px      :     0.015560
      py      :     0.017042
  7 H s       :     0.799085  s :     0.799085
      pz      :     0.023763  p :     0.065137
      px      :     0.015086
      py      :     0.026288
  8 H s       :     0.803433  s :     0.803433
      pz      :     0.030423  p :     0.063321
      px      :     0.014783
      py      :     0.018115
  9 H s       :     0.800211  s :     0.800211
      pz      :     0.025673  p :     0.068683
      px      :     0.025249
      py      :     0.017761
 10 H s       :     0.805357  s :     0.805357
      pz      :     0.032459  p :     0.066572
      px      :     0.019384
      py      :     0.014729
 11 H s       :     0.803618  s :     0.803618
      pz      :     0.020803  p :     0.063558
      px      :     0.025960
      py      :     0.016796
 12 H s       :     0.803901  s :     0.803901
      pz      :     0.033790  p :     0.073350
      px      :     0.016561
      py      :     0.022998
 13 H s       :     0.799341  s :     0.799341
      pz      :     0.033396  p :     0.060580
      px      :     0.014271
      py      :     0.012914
 14 H s       :     0.797392  s :     0.797392
      pz      :     0.017650  p :     0.065299
      px      :     0.019724
      py      :     0.027925
 15 C s       :     2.785257  s :     2.785257
      pz      :     1.015862  p :     3.032618
      px      :     0.985027
      py      :     1.031729
      dz2     :     0.082615  d :     0.393585
      dxz     :     0.094783
      dyz     :     0.092479
      dx2y2   :     0.058259
      dxy     :     0.065449
      f0      :     0.008868  f :     0.043119
      f+1     :     0.008777
      f-1     :     0.006336
      f+2     :     0.004884
      f-2     :     0.005681
      f+3     :     0.004070
      f-3     :     0.004504
 16 C s       :     2.804764  s :     2.804764
      pz      :     1.010303  p :     3.022897
      px      :     0.986353
      py      :     1.026242
      dz2     :     0.069522  d :     0.370975
      dxz     :     0.085938
      dyz     :     0.086389
      dx2y2   :     0.066894
      dxy     :     0.062232
      f0      :     0.008911  f :     0.039593
      f+1     :     0.006357
      f-1     :     0.004010
      f+2     :     0.004667
      f-2     :     0.006174
      f+3     :     0.004970
      f-3     :     0.004504
 17 C s       :     2.791678  s :     2.791678
      pz      :     0.996999  p :     3.035781
      px      :     1.005525
      py      :     1.033257
      dz2     :     0.103551  d :     0.394839
      dxz     :     0.098384
      dyz     :     0.061292
      dx2y2   :     0.044043
      dxy     :     0.087569
      f0      :     0.006590  f :     0.043012
      f+1     :     0.008131
      f-1     :     0.007624
      f+2     :     0.006628
      f-2     :     0.006956
      f+3     :     0.003721
      f-3     :     0.003361
 18 C s       :     2.806182  s :     2.806182
      pz      :     0.996887  p :     3.018319
      px      :     0.996137
      py      :     1.025296
      dz2     :     0.071418  d :     0.389492
      dxz     :     0.094802
      dyz     :     0.076322
      dx2y2   :     0.076351
      dxy     :     0.070598
      f0      :     0.005416  f :     0.040822
      f+1     :     0.008874
      f-1     :     0.004177
      f+2     :     0.005080
      f-2     :     0.005747
      f+3     :     0.007259
      f-3     :     0.004268
 19 C s       :     2.776428  s :     2.776428
      pz      :     1.012618  p :     3.040077
      px      :     0.998405
      py      :     1.029054
      dz2     :     0.094817  d :     0.412736
      dxz     :     0.101261
      dyz     :     0.090640
      dx2y2   :     0.067214
      dxy     :     0.058803
      f0      :     0.007048  f :     0.045616
      f+1     :     0.010217
      f-1     :     0.008045
      f+2     :     0.006270
      f-2     :     0.006032
      f+3     :     0.002934
      f-3     :     0.005070
 20 H s       :     0.804677  s :     0.804677
      pz      :     0.018664  p :     0.066439
      px      :     0.015306
      py      :     0.032469
 21 H s       :     0.801301  s :     0.801301
      pz      :     0.018964  p :     0.069357
      px      :     0.026159
      py      :     0.024234
 22 H s       :     0.804041  s :     0.804041
      pz      :     0.017497  p :     0.062833
      px      :     0.013134
      py      :     0.032202
 23 H s       :     0.805412  s :     0.805412
      pz      :     0.022852  p :     0.068976
      px      :     0.021578
      py      :     0.024546
 24 H s       :     0.804840  s :     0.804840
      pz      :     0.014854  p :     0.067636
      px      :     0.017976
      py      :     0.034806
 25 H s       :     0.803074  s :     0.803074
      pz      :     0.015505  p :     0.064778
      px      :     0.025972
      py      :     0.023302
 26 H s       :     0.803847  s :     0.803847
      pz      :     0.016825  p :     0.065489
      px      :     0.016432
      py      :     0.032232
 27 H s       :     0.798020  s :     0.798020
      pz      :     0.028265  p :     0.062239
      px      :     0.014929
      py      :     0.019046
 28 H s       :     0.800548  s :     0.800548
      pz      :     0.017641  p :     0.070255
      px      :     0.029924
      py      :     0.022690
 29 H s       :     0.805640  s :     0.805640
      pz      :     0.017266  p :     0.067459
      px      :     0.015649
      py      :     0.034544
 30 C s       :     2.806811  s :     2.806811
      pz      :     0.996847  p :     3.013103
      px      :     1.001137
      py      :     1.015120
      dz2     :     0.055392  d :     0.385664
      dxz     :     0.095405
      dyz     :     0.095150
      dx2y2   :     0.061014
      dxy     :     0.078702
      f0      :     0.006518  f :     0.042094
      f+1     :     0.008614
      f-1     :     0.004346
      f+2     :     0.005261
      f-2     :     0.006179
      f+3     :     0.007704
      f-3     :     0.003473
 31 C s       :     2.760426  s :     2.760426
      pz      :     1.025250  p :     3.034429
      px      :     0.991316
      py      :     1.017862
      dz2     :     0.107886  d :     0.441421
      dxz     :     0.105037
      dyz     :     0.080810
      dx2y2   :     0.107930
      dxy     :     0.039757
      f0      :     0.008839  f :     0.051378
      f+1     :     0.009130
      f-1     :     0.010020
      f+2     :     0.006276
      f-2     :     0.008469
      f+3     :     0.003163
      f-3     :     0.005481
 32 C s       :     2.756870  s :     2.756870
      pz      :     1.013701  p :     3.011837
      px      :     0.982937
      py      :     1.015200
      dz2     :     0.101183  d :     0.453609
      dxz     :     0.103969
      dyz     :     0.101319
      dx2y2   :     0.057387
      dxy     :     0.089751
      f0      :     0.009348  f :     0.050001
      f+1     :     0.010073
      f-1     :     0.006690
      f+2     :     0.007104
      f-2     :     0.005457
      f+3     :     0.007172
      f-3     :     0.004156
 33 C s       :     2.767671  s :     2.767671
      pz      :     1.014845  p :     3.024184
      px      :     0.991850
      py      :     1.017489
      dz2     :     0.077816  d :     0.418609
      dxz     :     0.087760
      dyz     :     0.108535
      dx2y2   :     0.067157
      dxy     :     0.077341
      f0      :     0.011766  f :     0.048387
      f+1     :     0.007830
      f-1     :     0.005322
      f+2     :     0.007070
      f-2     :     0.005277
      f+3     :     0.006254
      f-3     :     0.004868
 34 C s       :     2.786174  s :     2.786174
      pz      :     1.010926  p :     3.019333
      px      :     1.004972
      py      :     1.003435
      dz2     :     0.110901  d :     0.417089
      dxz     :     0.105854
      dyz     :     0.077899
      dx2y2   :     0.089309
      dxy     :     0.033126
      f0      :     0.007990  f :     0.046537
      f+1     :     0.008762
      f-1     :     0.009269
      f+2     :     0.005622
      f-2     :     0.007799
      f+3     :     0.002835
      f-3     :     0.004260
 35 H s       :     0.803144  s :     0.803144
      pz      :     0.018271  p :     0.059377
      px      :     0.017207
      py      :     0.023899
 36 H s       :     0.806632  s :     0.806632
      pz      :     0.021824  p :     0.062636
      px      :     0.018081
      py      :     0.022732
 37 H s       :     0.796699  s :     0.796699
      pz      :     0.015617  p :     0.059877
      px      :     0.030173
      py      :     0.014087
 38 H s       :     0.804166  s :     0.804166
      pz      :     0.016321  p :     0.071538
      px      :     0.016812
      py      :     0.038406
 39 H s       :     0.791586  s :     0.791586
      pz      :     0.016452  p :     0.069945
      px      :     0.022947
      py      :     0.030545
 40 H s       :     0.802676  s :     0.802676
      pz      :     0.026492  p :     0.066976
      px      :     0.016887
      py      :     0.023597
 41 H s       :     0.800751  s :     0.800751
      pz      :     0.020721  p :     0.066700
      px      :     0.015208
      py      :     0.030770
 42 H s       :     0.808083  s :     0.808083
      pz      :     0.019944  p :     0.071348
      px      :     0.025123
      py      :     0.026280
 43 H s       :     0.795639  s :     0.795639
      pz      :     0.012113  p :     0.057169
      px      :     0.012366
      py      :     0.032690
 44 H s       :     0.803454  s :     0.803454
      pz      :     0.016573  p :     0.067629
      px      :     0.034778
      py      :     0.016278
 45 C s       :     2.775211  s :     2.775211
      pz      :     1.001647  p :     3.016896
      px      :     0.995593
      py      :     1.019656
      dz2     :     0.103663  d :     0.436276
      dxz     :     0.090309
      dyz     :     0.093264
      dx2y2   :     0.096240
      dxy     :     0.052801
      f0      :     0.007315  f :     0.050741
      f+1     :     0.012196
      f-1     :     0.008406
      f+2     :     0.007205
      f-2     :     0.005077
      f+3     :     0.004525
      f-3     :     0.006018
 46 C s       :     2.761833  s :     2.761833
      pz      :     0.997118  p :     3.018487
      px      :     1.004050
      py      :     1.017320
      dz2     :     0.068713  d :     0.450931
      dxz     :     0.114948
      dyz     :     0.095073
      dx2y2   :     0.084236
      dxy     :     0.087960
      f0      :     0.007806  f :     0.052573
      f+1     :     0.010926
      f-1     :     0.004021
      f+2     :     0.006053
      f-2     :     0.009034
      f+3     :     0.010215
      f-3     :     0.004517
 47 C s       :     2.754120  s :     2.754120
      pz      :     0.998387  p :     3.034264
      px      :     1.009603
      py      :     1.026274
      dz2     :     0.116393  d :     0.431340
      dxz     :     0.104077
      dyz     :     0.073665
      dx2y2   :     0.076633
      dxy     :     0.060573
      f0      :     0.008748  f :     0.050643
      f+1     :     0.008548
      f-1     :     0.008592
      f+2     :     0.007110
      f-2     :     0.009100
      f+3     :     0.002336
      f-3     :     0.006209
 48 C s       :     2.792688  s :     2.792688
      pz      :     0.999127  p :     3.017376
      px      :     0.999273
      py      :     1.018977
      dz2     :     0.080041  d :     0.390716
      dxz     :     0.076895
      dyz     :     0.089381
      dx2y2   :     0.065783
      dxy     :     0.078616
      f0      :     0.008975  f :     0.044640
      f+1     :     0.007778
      f-1     :     0.005042
      f+2     :     0.007368
      f-2     :     0.004044
      f+3     :     0.007156
      f-3     :     0.004278
 49 C s       :     2.780435  s :     2.780435
      pz      :     1.005018  p :     3.024685
      px      :     0.987824
      py      :     1.031842
      dz2     :     0.088039  d :     0.421739
      dxz     :     0.110695
      dyz     :     0.082251
      dx2y2   :     0.063280
      dxy     :     0.077473
      f0      :     0.008691  f :     0.045635
      f+1     :     0.009106
      f-1     :     0.007058
      f+2     :     0.005059
      f-2     :     0.005951
      f+3     :     0.004336
      f-3     :     0.005433
 50 H s       :     0.797485  s :     0.797485
      pz      :     0.017125  p :     0.064229
      px      :     0.014475
      py      :     0.032628
 51 H s       :     0.801260  s :     0.801260
      pz      :     0.012046  p :     0.055200
      px      :     0.029050
      py      :     0.014104
 52 H s       :     0.801948  s :     0.801948
      pz      :     0.019197  p :     0.064257
      px      :     0.016184
      py      :     0.028877
 53 H s       :     0.796742  s :     0.796742
      pz      :     0.022855  p :     0.064056
      px      :     0.019784
      py      :     0.021416
 54 H s       :     0.802670  s :     0.802670
      pz      :     0.017965  p :     0.074954
      px      :     0.018476
      py      :     0.038513
 55 H s       :     0.799980  s :     0.799980
      pz      :     0.018684  p :     0.070500
      px      :     0.030468
      py      :     0.021347
 56 H s       :     0.801251  s :     0.801251
      pz      :     0.021427  p :     0.052854
      px      :     0.010228
      py      :     0.021199
 57 H s       :     0.801136  s :     0.801136
      pz      :     0.016194  p :     0.069228
      px      :     0.021313
      py      :     0.031720
 58 H s       :     0.804009  s :     0.804009
      pz      :     0.018678  p :     0.066906
      px      :     0.025608
      py      :     0.022620
 59 H s       :     0.801190  s :     0.801190
      pz      :     0.016448  p :     0.063764
      px      :     0.015182
      py      :     0.032133
 60 C s       :     2.770584  s :     2.770584
      pz      :     1.008358  p :     3.023338
      px      :     1.017775
      py      :     0.997206
      dz2     :     0.112173  d :     0.425425
      dxz     :     0.055217
      dyz     :     0.065196
      dx2y2   :     0.084821
      dxy     :     0.108017
      f0      :     0.005099  f :     0.048025
      f+1     :     0.005276
      f-1     :     0.005976
      f+2     :     0.008618
      f-2     :     0.007806
      f+3     :     0.007219
      f-3     :     0.008031
 61 C s       :     2.781508  s :     2.781508
      pz      :     1.017063  p :     3.025482
      px      :     1.013781
      py      :     0.994638
      dz2     :     0.046011  d :     0.413220
      dxz     :     0.090835
      dyz     :     0.095745
      dx2y2   :     0.080427
      dxy     :     0.100201
      f0      :     0.004011  f :     0.046781
      f+1     :     0.008186
      f-1     :     0.005274
      f+2     :     0.005398
      f-2     :     0.006081
      f+3     :     0.009887
      f-3     :     0.007943
 62 C s       :     2.805218  s :     2.805218
      pz      :     1.020550  p :     3.015042
      px      :     1.004012
      py      :     0.990480
      dz2     :     0.059185  d :     0.390995
      dxz     :     0.073161
      dyz     :     0.076998
      dx2y2   :     0.085252
      dxy     :     0.096398
      f0      :     0.004365  f :     0.041923
      f+1     :     0.003939
      f-1     :     0.006622
      f+2     :     0.003957
      f-2     :     0.006984
      f+3     :     0.006571
      f-3     :     0.009485
 63 C s       :     2.775118  s :     2.775118
      pz      :     1.020249  p :     3.033672
      px      :     1.013116
      py      :     1.000307
      dz2     :     0.090796  d :     0.417574
      dxz     :     0.071215
      dyz     :     0.050335
      dx2y2   :     0.101825
      dxy     :     0.103403
      f0      :     0.006415  f :     0.048553
      f+1     :     0.006536
      f-1     :     0.002784
      f+2     :     0.006303
      f-2     :     0.008635
      f+3     :     0.009334
      f-3     :     0.008547
 64 C s       :     2.769838  s :     2.769838
      pz      :     1.013896  p :     3.023996
      px      :     1.013567
      py      :     0.996534
      dz2     :     0.056252  d :     0.414934
      dxz     :     0.104975
      dyz     :     0.084811
      dx2y2   :     0.089748
      dxy     :     0.079149
      f0      :     0.004532  f :     0.046454
      f+1     :     0.006664
      f-1     :     0.007860
      f+2     :     0.006129
      f-2     :     0.005789
      f+3     :     0.008995
      f-3     :     0.006485
 65 H s       :     0.801169  s :     0.801169
      pz      :     0.016991  p :     0.071308
      px      :     0.030343
      py      :     0.023973
 66 H s       :     0.803979  s :     0.803979
      pz      :     0.035461  p :     0.064856
      px      :     0.014243
      py      :     0.015151
 67 H s       :     0.801588  s :     0.801588
      pz      :     0.025258  p :     0.067040
      px      :     0.024239
      py      :     0.017542
 68 H s       :     0.799109  s :     0.799109
      pz      :     0.023282  p :     0.061500
      px      :     0.014658
      py      :     0.023560
 69 H s       :     0.803899  s :     0.803899
      pz      :     0.016882  p :     0.060182
      px      :     0.026760
      py      :     0.016540
 70 H s       :     0.806637  s :     0.806637
      pz      :     0.032130  p :     0.063301
      px      :     0.015837
      py      :     0.015334
 71 H s       :     0.802815  s :     0.802815
      pz      :     0.016725  p :     0.063925
      px      :     0.015314
      py      :     0.031886
 72 H s       :     0.796310  s :     0.796310
      pz      :     0.035070  p :     0.066137
      px      :     0.016737
      py      :     0.014330
 73 H s       :     0.796415  s :     0.796415
      pz      :     0.027195  p :     0.066858
      px      :     0.016353
      py      :     0.023310
 74 H s       :     0.808943  s :     0.808943
      pz      :     0.025964  p :     0.076966
      px      :     0.031387
      py      :     0.019615
 75 C s       :     2.771833  s :     2.771833
      pz      :     0.996429  p :     3.019061
      px      :     1.015505
      py      :     1.007127
      dz2     :     0.098183  d :     0.414658
      dxz     :     0.084234
      dyz     :     0.097189
      dx2y2   :     0.040727
      dxy     :     0.094326
      f0      :     0.008947  f :     0.048505
      f+1     :     0.006043
      f-1     :     0.009288
      f+2     :     0.008896
      f-2     :     0.005795
      f+3     :     0.002976
      f-3     :     0.006560
 76 C s       :     2.775106  s :     2.775106
      pz      :     0.996026  p :     3.024631
      px      :     1.024000
      py      :     1.004605
      dz2     :     0.080000  d :     0.426360
      dxz     :     0.094945
      dyz     :     0.095706
      dx2y2   :     0.084105
      dxy     :     0.071605
      f0      :     0.005328  f :     0.047907
      f+1     :     0.005004
      f-1     :     0.011297
      f+2     :     0.006993
      f-2     :     0.007295
      f+3     :     0.005993
      f-3     :     0.005996
 77 C s       :     2.773563  s :     2.773563
      pz      :     0.997348  p :     3.018783
      px      :     1.018937
      py      :     1.002498
      dz2     :     0.088313  d :     0.417861
      dxz     :     0.077488
      dyz     :     0.108051
      dx2y2   :     0.075780
      dxy     :     0.068229
      f0      :     0.009573  f :     0.047982
      f+1     :     0.004672
      f-1     :     0.008083
      f+2     :     0.006515
      f-2     :     0.009116
      f+3     :     0.005531
      f-3     :     0.004492
 78 C s       :     2.760393  s :     2.760393
      pz      :     0.988835  p :     3.015636
      px      :     1.007757
      py      :     1.019045
      dz2     :     0.093966  d :     0.444596
      dxz     :     0.068751
      dyz     :     0.102680
      dx2y2   :     0.082783
      dxy     :     0.096417
      f0      :     0.007109  f :     0.052522
      f+1     :     0.007289
      f-1     :     0.007989
      f+2     :     0.009884
      f-2     :     0.005206
      f+3     :     0.007761
      f-3     :     0.007284
 79 C s       :     2.747284  s :     2.747284
      pz      :     0.993913  p :     3.023042
      px      :     1.018302
      py      :     1.010827
      dz2     :     0.080655  d :     0.451564
      dxz     :     0.080408
      dyz     :     0.120347
      dx2y2   :     0.078826
      dxy     :     0.091328
      f0      :     0.010471  f :     0.053423
      f+1     :     0.005418
      f-1     :     0.008324
      f+2     :     0.007717
      f-2     :     0.006864
      f+3     :     0.008934
      f-3     :     0.005695
 80 H s       :     0.790713  s :     0.790713
      pz      :     0.016467  p :     0.067971
      px      :     0.029328
      py      :     0.022176
 81 H s       :     0.804061  s :     0.804061
      pz      :     0.019447  p :     0.067738
      px      :     0.028171
      py      :     0.020121
 82 H s       :     0.803655  s :     0.803655
      pz      :     0.030364  p :     0.068660
      px      :     0.023354
      py      :     0.014942
 83 H s       :     0.805149  s :     0.805149
      pz      :     0.015918  p :     0.059818
      px      :     0.029875
      py      :     0.014025
 84 H s       :     0.795164  s :     0.795164
      pz      :     0.018775  p :     0.061408
      px      :     0.018112
      py      :     0.024522
 85 H s       :     0.798872  s :     0.798872
      pz      :     0.017401  p :     0.067093
      px      :     0.033401
      py      :     0.016291
 86 H s       :     0.801279  s :     0.801279
      pz      :     0.013529  p :     0.063416
      px      :     0.032554
      py      :     0.017334
 87 H s       :     0.793844  s :     0.793844
      pz      :     0.028655  p :     0.066287
      px      :     0.020084
      py      :     0.017548
 88 H s       :     0.795433  s :     0.795433
      pz      :     0.017270  p :     0.068375
      px      :     0.033470
      py      :     0.017636
 89 H s       :     0.802809  s :     0.802809
      pz      :     0.027102  p :     0.074066
      px      :     0.026946
      py      :     0.020018


                      *****************************
                      * 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      6.2024     6.0000    -0.2024     4.0042     3.6891     0.3151
  1 C      6.2407     6.0000    -0.2407     3.9908     3.6734     0.3174
  2 C      6.2396     6.0000    -0.2396     3.9742     3.6554     0.3188
  3 C      6.1835     6.0000    -0.1835     3.9550     3.6422     0.3127
  4 C      6.2385     6.0000    -0.2385     4.0037     3.6839     0.3198
  5 H      0.8866     1.0000     0.1134     0.9760     0.9249     0.0510
  6 H      0.8838     1.0000     0.1162     0.9753     0.9257     0.0497
  7 H      0.8885     1.0000     0.1115     0.9742     0.9229     0.0512
  8 H      0.8813     1.0000     0.1187     0.9773     0.9260     0.0513
  9 H      0.8958     1.0000     0.1042     0.9742     0.9239     0.0503
 10 H      0.8905     1.0000     0.1095     0.9793     0.9272     0.0521
 11 H      0.8902     1.0000     0.1098     0.9754     0.9250     0.0504
 12 H      0.8936     1.0000     0.1064     0.9767     0.9269     0.0498
 13 H      0.8913     1.0000     0.1087     0.9766     0.9242     0.0525
 14 H      0.8820     1.0000     0.1180     0.9780     0.9274     0.0506
 15 C      6.2130     6.0000    -0.2130     4.0046     3.6859     0.3187
 16 C      6.2149     6.0000    -0.2149     4.0117     3.6900     0.3217
 17 C      6.2265     6.0000    -0.2265     4.0030     3.6833     0.3197
 18 C      6.2193     6.0000    -0.2193     3.9638     3.6318     0.3320
 19 C      6.2292     6.0000    -0.2292     3.9547     3.6378     0.3169
 20 H      0.8795     1.0000     0.1205     0.9774     0.9269     0.0505
 21 H      0.8903     1.0000     0.1097     0.9761     0.9257     0.0504
 22 H      0.8859     1.0000     0.1141     0.9772     0.9257     0.0515
 23 H      0.8845     1.0000     0.1155     0.9802     0.9304     0.0498
 24 H      0.8845     1.0000     0.1155     0.9775     0.9276     0.0499
 25 H      0.8871     1.0000     0.1129     0.9745     0.9232     0.0513
 26 H      0.8935     1.0000     0.1065     0.9730     0.9202     0.0528
 27 H      0.9132     1.0000     0.0868     0.9931     0.9373     0.0558
 28 H      0.8805     1.0000     0.1195     0.9699     0.9203     0.0495
 29 H      0.9107     1.0000     0.0893     0.9938     0.9380     0.0558
 30 C      6.2667     6.0000    -0.2667     3.9991     3.6677     0.3314
 31 C      6.2186     6.0000    -0.2186     4.0022     3.6897     0.3125
 32 C      6.2041     6.0000    -0.2041     4.0193     3.7094     0.3098
 33 C      6.2087     6.0000    -0.2087     4.0062     3.6951     0.3111
 34 C      6.1655     6.0000    -0.1655     3.9636     3.6420     0.3216
 35 H      0.8976     1.0000     0.1024     0.9816     0.9268     0.0548
 36 H      0.8881     1.0000     0.1119     0.9793     0.9260     0.0533
 37 H      0.8912     1.0000     0.1088     0.9757     0.9228     0.0530
 38 H      0.8887     1.0000     0.1113     0.9780     0.9297     0.0483
 39 H      0.8945     1.0000     0.1055     0.9764     0.9259     0.0505
 40 H      0.8932     1.0000     0.1068     0.9868     0.9362     0.0506
 41 H      0.8912     1.0000     0.1088     0.9808     0.9310     0.0498
 42 H      0.8928     1.0000     0.1072     0.9802     0.9319     0.0483
 43 H      0.9221     1.0000     0.0779     0.9905     0.9345     0.0560
 44 H      0.8772     1.0000     0.1228     0.9755     0.9265     0.0490
 45 C      6.1919     6.0000    -0.1919     3.9528     3.6381     0.3147
 46 C      6.2263     6.0000    -0.2263     3.9512     3.6344     0.3168
 47 C      6.2217     6.0000    -0.2217     3.9977     3.6897     0.3080
 48 C      6.1921     6.0000    -0.1921     4.0075     3.6899     0.3176
 49 C      6.2483     6.0000    -0.2483     3.9967     3.6757     0.3210
 50 H      0.8948     1.0000     0.1052     0.9751     0.9234     0.0517
 51 H      0.8867     1.0000     0.1133     0.9791     0.9252     0.0539
 52 H      0.8977     1.0000     0.1023     0.9778     0.9252     0.0526
 53 H      0.9013     1.0000     0.0987     0.9757     0.9237     0.0520
 54 H      0.8909     1.0000     0.1091     0.9789     0.9307     0.0481
 55 H      0.8923     1.0000     0.1077     0.9793     0.9312     0.0481
 56 H      0.8857     1.0000     0.1143     0.9790     0.9243     0.0547
 57 H      0.8915     1.0000     0.1085     0.9836     0.9342     0.0494
 58 H      0.8850     1.0000     0.1150     0.9766     0.9256     0.0511
 59 H      0.8890     1.0000     0.1110     0.9715     0.9188     0.0527
 60 C      6.2126     6.0000    -0.2126     3.9690     3.6562     0.3128
 61 C      6.1957     6.0000    -0.1957     3.9776     3.6650     0.3126
 62 C      6.2569     6.0000    -0.2569     3.9938     3.6653     0.3285
 63 C      6.1973     6.0000    -0.1973     3.9602     3.6492     0.3110
 64 C      6.2358     6.0000    -0.2358     3.9790     3.6647     0.3142
 65 H      0.8969     1.0000     0.1031     0.9823     0.9329     0.0494
 66 H      0.8899     1.0000     0.1101     0.9763     0.9260     0.0504
 67 H      0.8847     1.0000     0.1153     0.9827     0.9333     0.0494
 68 H      0.8935     1.0000     0.1065     0.9814     0.9291     0.0523
 69 H      0.8861     1.0000     0.1139     0.9766     0.9232     0.0534
 70 H      0.8890     1.0000     0.1110     0.9765     0.9242     0.0523
 71 H      0.8810     1.0000     0.1190     0.9766     0.9267     0.0499
 72 H      0.8999     1.0000     0.1001     0.9805     0.9289     0.0516
 73 H      0.8961     1.0000     0.1039     0.9776     0.9256     0.0521
 74 H      0.8844     1.0000     0.1156     0.9782     0.9314     0.0468
 75 C      6.1636     6.0000    -0.1636     3.9311     3.6177     0.3135
 76 C      6.2715     6.0000    -0.2715     4.0026     3.6813     0.3214
 77 C      6.1867     6.0000    -0.1867     4.0031     3.6926     0.3105
 78 C      6.2041     6.0000    -0.2041     3.9816     3.6733     0.3083
 79 C      6.2277     6.0000    -0.2277     3.9990     3.6938     0.3052
 80 H      0.9299     1.0000     0.0701     1.0062     0.9525     0.0537
 81 H      0.8849     1.0000     0.1151     0.9789     0.9302     0.0487
 82 H      0.8831     1.0000     0.1169     0.9747     0.9248     0.0499
 83 H      0.8973     1.0000     0.1027     0.9808     0.9260     0.0548
 84 H      0.8954     1.0000     0.1046     0.9833     0.9311     0.0522
 85 H      0.8857     1.0000     0.1143     0.9837     0.9339     0.0497
 86 H      0.8859     1.0000     0.1141     0.9754     0.9252     0.0502
 87 H      0.9011     1.0000     0.0989     0.9826     0.9312     0.0513
 88 H      0.8992     1.0000     0.1008     0.9824     0.9321     0.0503
 89 H      0.8877     1.0000     0.1123     0.9756     0.9285     0.0470

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9234 B(  0-C ,  4-C ) :   0.9332 B(  0-C ,  5-H ) :   0.9364 
B(  0-C ,  6-H ) :   0.9314 B(  1-C ,  2-C ) :   0.9154 B(  1-C ,  7-H ) :   0.9401 
B(  1-C ,  8-H ) :   0.9298 B(  2-C ,  3-C ) :   0.9025 B(  2-C ,  9-H ) :   0.9419 
B(  2-C , 10-H ) :   0.9341 B(  3-C ,  4-C ) :   0.9054 B(  3-C , 11-H ) :   0.9340 
B(  3-C , 12-H ) :   0.9434 B(  4-C , 13-H ) :   0.9309 B(  4-C , 14-H ) :   0.9389 
B( 15-C , 16-C ) :   0.9199 B( 15-C , 19-C ) :   0.9104 B( 15-C , 20-H ) :   0.9373 
B( 15-C , 21-H ) :   0.9454 B( 16-C , 17-C ) :   0.9289 B( 16-C , 22-H ) :   0.9360 
B( 16-C , 23-H ) :   0.9390 B( 17-C , 18-C ) :   0.9017 B( 17-C , 24-H ) :   0.9427 
B( 17-C , 25-H ) :   0.9368 B( 18-C , 19-C ) :   0.8968 B( 18-C , 26-H ) :   0.9415 
B( 18-C , 27-H ) :   0.9330 B( 19-C , 28-H ) :   0.9446 B( 19-C , 29-H ) :   0.9332 
B( 30-C , 31-C ) :   0.9143 B( 30-C , 34-C ) :   0.9035 B( 30-C , 35-H ) :   0.9332 
B( 30-C , 36-H ) :   0.9332 B( 31-C , 32-C ) :   0.9435 B( 31-C , 37-H ) :   0.9304 
B( 31-C , 38-H ) :   0.9387 B( 32-C , 33-C ) :   0.9095 B( 32-C , 39-H ) :   0.9455 
B( 32-C , 40-H ) :   0.9403 B( 33-C , 34-C ) :   0.9248 B( 33-C , 41-H ) :   0.9457 
B( 33-C , 42-H ) :   0.9378 B( 34-C , 43-H ) :   0.9340 B( 34-C , 44-H ) :   0.9324 
B( 45-C , 46-C ) :   0.8996 B( 45-C , 49-C ) :   0.9244 B( 45-C , 50-H ) :   0.9435 
B( 45-C , 51-H ) :   0.9220 B( 46-C , 47-C ) :   0.9031 B( 46-C , 52-H ) :   0.9301 
B( 46-C , 53-H ) :   0.9494 B( 47-C , 48-C ) :   0.9261 B( 47-C , 54-H ) :   0.9450 
B( 47-C , 55-H ) :   0.9488 B( 48-C , 49-C ) :   0.9267 B( 48-C , 56-H ) :   0.9216 
B( 48-C , 57-H ) :   0.9434 B( 49-C , 58-H ) :   0.9344 B( 49-C , 59-H ) :   0.9373 
B( 60-C , 61-C ) :   0.9242 B( 60-C , 64-C ) :   0.9003 B( 60-C , 65-H ) :   0.9431 
B( 60-C , 66-H ) :   0.9369 B( 61-C , 62-C ) :   0.9124 B( 61-C , 67-H ) :   0.9347 
B( 61-C , 68-H ) :   0.9361 B( 62-C , 63-C ) :   0.9113 B( 62-C , 69-H ) :   0.9306 
B( 62-C , 70-H ) :   0.9378 B( 63-C , 64-C ) :   0.9148 B( 63-C , 71-H ) :   0.9322 
B( 63-C , 72-H ) :   0.9413 B( 64-C , 73-H ) :   0.9377 B( 64-C , 74-H ) :   0.9484 
B( 75-C , 76-C ) :   0.8959 B( 75-C , 79-C ) :   0.9085 B( 75-C , 80-H ) :   0.9479 
B( 75-C , 81-H ) :   0.9325 B( 76-C , 77-C ) :   0.9297 B( 76-C , 82-H ) :   0.9400 
B( 76-C , 83-H ) :   0.9355 B( 77-C , 78-C ) :   0.9256 B( 77-C , 84-H ) :   0.9307 
B( 77-C , 85-H ) :   0.9401 B( 78-C , 79-C ) :   0.9187 B( 78-C , 86-H ) :   0.9334 
B( 78-C , 87-H ) :   0.9444 B( 79-C , 88-H ) :   0.9378 B( 79-C , 89-H ) :   0.9510 



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

Total time                : 1769.377 sec
Integral trafo            :   18.044 sec (  1.0%)
FC preparation            :   40.104 sec (  2.3%)
I/O of integrals          :    0.580 sec (  0.0%)
K(i,j) Operators          :   99.523 sec (  5.6%)
T(i,j) pair energies      :    8.390 sec (  0.5%)
V-calculation             :    0.126 sec (  0.0%)
V**(-1/2)                 :    0.916 sec (  0.1%)
Gamma(ia|P)               :   91.799 sec (  5.2%)
Gamma-Trafo               :    6.711 sec (  0.4%)
D(virtual)                :    2.744 sec (  0.2%)
D(internal)               :  274.479 sec ( 15.5%)
W(virtual)                :    5.484 sec (  0.3%)
W(internal)               :  565.191 sec ( 31.9%)
L(virtual)                :   84.405 sec (  4.8%)
L(internal)               :    3.374 sec (  0.2%)
G(D)                      :   21.230 sec (  1.2%)
G(Z)                      :   22.258 sec (  1.3%)
Z-Vector Solution         :   62.798 sec (  3.5%)
3-Index Derivative        :  112.237 sec (  6.3%)
2-Index Derivative        :    1.202 sec (  0.1%)
Separable Gradient (RIJ)  :   23.016 sec (  1.3%)
Separable Gradient (COSX) :  174.007 sec (  9.8%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.268707250 Eh
---------------------------------------

The final MP2 gradient
  0:   0.00749703   0.01371890   0.00908022
  1:  -0.00385593  -0.01665031   0.00022518
  2:  -0.01913820  -0.01042826   0.00643790
  3:  -0.01585284  -0.02243100  -0.00924550
  4:  -0.00713584   0.01814598  -0.02431667
  5:   0.00413324  -0.00452499  -0.00845306
  6:   0.00402066   0.00545296   0.00881422
  7:  -0.00632177  -0.00180494   0.00217134
  8:   0.00198031   0.01129163  -0.00489745
  9:  -0.00758397  -0.00648689  -0.01295638
 10:   0.00401798   0.00338107   0.00539073
 11:   0.00683405  -0.00112495  -0.00157825
 12:   0.00515757   0.01347163   0.02112384
 13:   0.01077106   0.00115356   0.01526113
 14:   0.01157419  -0.00459659  -0.01169207
 15:   0.02041935   0.01730109   0.01144069
 16:  -0.02565488  -0.00924977  -0.01480346
 17:  -0.01595013  -0.02517961  -0.00758048
 18:  -0.00076569   0.01040163  -0.00015346
 19:   0.03123334  -0.00049481  -0.03248333
 20:   0.01334906  -0.00375907   0.00038527
 21:  -0.00723579   0.01219137   0.00652338
 22:  -0.00412162  -0.01545243  -0.00128871
 23:   0.00833107  -0.00142038   0.00683436
 24:   0.00019334   0.00572892  -0.00847048
 25:  -0.00070235   0.00117063   0.01497699
 26:   0.00010156  -0.00536533  -0.00109934
 27:  -0.00704507   0.00864366   0.02207962
 28:  -0.01572590   0.01030227   0.00169179
 29:   0.00636789  -0.00422975   0.00665031
 30:   0.01288534  -0.02263848  -0.00278711
 31:  -0.01790457   0.02993264  -0.03829435
 32:   0.01493512   0.01838709   0.05996836
 33:  -0.03071253  -0.01110483  -0.01768163
 34:  -0.02336928   0.04017145  -0.04524623
 35:  -0.00955297   0.02479435   0.00622671
 36:   0.01359491  -0.00932007   0.00791086
 37:   0.01405038  -0.00533866   0.01112356
 38:   0.00899124  -0.02864546  -0.00537919
 39:  -0.01977277   0.01412388  -0.00111486
 40:  -0.00497244  -0.00976223   0.00473188
 41:   0.00251672   0.00161565   0.00993058
 42:   0.01476255  -0.01938030   0.01261211
 43:   0.01617765  -0.02870110  -0.00592006
 44:   0.00861118   0.00634436   0.00451844
 45:  -0.02347892  -0.00597418   0.00790138
 46:   0.00132561   0.01253301   0.03421072
 47:  -0.01955860  -0.01061337  -0.01262010
 48:  -0.03088115   0.02463999  -0.00749607
 49:  -0.01650609  -0.02329880  -0.02238791
 50:  -0.01394914  -0.00178003  -0.01024797
 51:   0.03504461  -0.01076777  -0.00149569
 52:   0.01004639   0.00012625  -0.00252586
 53:  -0.01485350   0.00311020   0.00985454
 54:   0.01583249   0.04201270  -0.00266696
 55:   0.02729537  -0.00478184  -0.00336893
 56:   0.00173147  -0.03542638   0.02955360
 57:   0.00872028  -0.00653129  -0.01327616
 58:   0.00540264   0.01388679  -0.00107748
 59:   0.01319245   0.00424552  -0.00497794
 60:   0.00543849  -0.02832800  -0.00262220
 61:  -0.02696144  -0.01011999  -0.03960995
 62:  -0.01886467  -0.00934344   0.00028983
 63:   0.01231509   0.01216341  -0.01370291
 64:  -0.02227766   0.00576713   0.07788263
 65:   0.01758083   0.02121102   0.00423209
 66:   0.00204928  -0.00589434  -0.00139645
 67:   0.00270357   0.00825360   0.00584578
 68:  -0.01135551  -0.00674800   0.00834495
 69:   0.01483137   0.02328049  -0.00287355
 70:   0.00072417  -0.00266382   0.01163373
 71:  -0.00405893   0.00899925  -0.00190965
 72:  -0.00674556  -0.00963767  -0.00513287
 73:   0.00243343  -0.01490362  -0.00587144
 74:   0.03230254   0.00842025  -0.03549967
 75:   0.03236630   0.00681468  -0.00198717
 76:   0.02411904  -0.01861810   0.01174037
 77:  -0.02619524   0.02132075   0.01055765
 78:   0.00254492   0.01982351  -0.01372260
 79:  -0.04055910  -0.02680174   0.04014023
 80:  -0.00610080  -0.02240485   0.00478512
 81:  -0.00421873  -0.01015828  -0.00276888
 82:  -0.01365243   0.01418798   0.00483079
 83:  -0.01209339   0.00960471  -0.01666998
 84:   0.01682693  -0.00211518  -0.00757748
 85:   0.00953179   0.00285203   0.01002214
 86:   0.00581721   0.00110510   0.00560542
 87:  -0.00076965   0.01892801  -0.00296560
 88:  -0.01465671  -0.00344401  -0.01303337
 89:   0.02841616  -0.01254253  -0.02869328

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.268968
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1571.1 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.268707250431
-------------------------   --------------------


                            ***************************************
                            *     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  = (42.217452, 38.805168 41.777221)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.70477      -0.02320      -0.36542
Nuclear contribution   :      0.73104       0.04820       0.29724
                        -----------------------------------------
Total Dipole Moment    :      0.02627       0.02501      -0.06818
                        -----------------------------------------
Magnitude (a.u.)       :      0.07723
Magnitude (Debye)      :      0.19629



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002897     0.002089     0.001386 
Rotational constants in MHz :    86.843831    62.614462    41.555940 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.069877     0.002651    -0.032774 
x,y,z [Debye]:    -0.177614     0.006739    -0.083305 

 

                         *** 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  = (42.217452, 38.805168 41.777221)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.70298      -0.02331      -0.36563
Nuclear contribution   :      0.73104       0.04820       0.29724
                        -----------------------------------------
Total Dipole Moment    :      0.02806       0.02489      -0.06839
                        -----------------------------------------
Magnitude (a.u.)       :      0.07800
Magnitude (Debye)      :      0.19827



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002897     0.002089     0.001386 
Rotational constants in MHz :    86.843831    62.614462    41.555940 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.069974     0.003661    -0.034271 
x,y,z [Debye]:    -0.177861     0.009305    -0.087110 

 

                           *** 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  = (42.217452, 38.805168 41.777221)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.66740      -0.03038      -0.34234
Nuclear contribution   :      0.73104       0.04820       0.29724
                        -----------------------------------------
Total Dipole Moment    :      0.06363       0.01782      -0.04511
                        -----------------------------------------
Magnitude (a.u.)       :      0.08001
Magnitude (Debye)      :      0.20337



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002897     0.002089     0.001386 
Rotational constants in MHz :    86.843831    62.614462    41.555940 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.046802     0.032786    -0.056001 
x,y,z [Debye]:    -0.118962     0.083337    -0.142343 

 

Timings for individual modules:

Sum of individual times         ...     2012.240 sec (=  33.537 min)
GTO integral calculation        ...        7.945 sec (=   0.132 min)   0.4 %
SCF iterations                  ...      231.421 sec (=   3.857 min)  11.5 %
MP2 module                      ...     1772.875 sec (=  29.548 min)  88.1 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 38 seconds 380 msec
