
                                 *****************
                                 * 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  25.96  17.53  16.92  #1
| 14>   C  25.05  17.47  18.18  #2
| 15>   C  23.59  17.52  17.81  #3
| 16>   C  23.5  17.42  16.24  #4
| 17>   C  24.96  17.36  15.69  #5
| 18>   H  26.63  16.69  17.12  #6
| 19>   H  26.59  18.42  16.81  #7
| 20>   H  25.24  18.39  18.82  #8
| 21>   H  25.37  16.54  18.7  #9
| 22>   H  23.14  18.55  18.11  #10
| 23>   H  23.01  16.81  18.46  #11
| 24>   H  23.05  18.32  15.84  #12
| 25>   H  22.78  16.58  15.98  #13
| 26>   H  25.05  18.16  14.96  #14
| 27>   H  25.16  16.45  15.18  #15
| 28>   C  17.11  21.11  24.54  #16
| 29>   C  15.61  21.16  24.19  #17
| 30>   C  15.4  20.5  22.85  #18
| 31>   C  16.82  20.03  22.29  #19
| 32>   C  17.81  20.62  23.28  #20
| 33>   H  17.26  20.35  25.27  #21
| 34>   H  17.55  21.99  24.99  #22
| 35>   H  15.07  22.15  24.23  #23
| 36>   H  15.13  20.62  25.01  #24
| 37>   H  15.06  21.32  22.21  #25
| 38>   H  14.56  19.79  23.05  #26
| 39>   H  16.9  20.46  21.31  #27
| 40>   H  16.87  18.93  22.31  #28
| 41>   H  18.3  21.46  22.82  #29
| 42>   H  18.55  19.91  23.57  #30
| 43>   C  20.45  21.92  20.63  #31
| 44>   C  19.83  20.84  19.79  #32
| 45>   C  20.82  20.43  18.78  #33
| 46>   C  22.11  21.22  19.02  #34
| 47>   C  21.82  22.23  20.09  #35
| 48>   H  20.46  21.57  21.66  #36
| 49>   H  19.82  22.81  20.8  #37
| 50>   H  18.91  21.25  19.32  #38
| 51>   H  19.52  19.96  20.39  #39
| 52>   H  20.58  20.61  17.67  #40
| 53>   H  20.98  19.34  18.79  #41
| 54>   H  22.19  21.64  18.01  #42
| 55>   H  22.88  20.48  19.28  #43
| 56>   H  21.89  23.28  19.8  #44
| 57>   H  22.53  22.02  20.9  #45
| 58>   C  22.05  26.41  21.36  #46
| 59>   C  21.77  27.94  21.62  #47
| 60>   C  22.5  28.71  20.48  #48
| 61>   C  22.78  27.72  19.4  #49
| 62>   C  22.56  26.24  19.97  #50
| 63>   H  21.15  25.93  21.38  #51
| 64>   H  22.68  25.93  22.09  #52
| 65>   H  22.02  28.32  22.58  #53
| 66>   H  20.69  28.06  21.5  #54
| 67>   H  23.39  29.27  20.83  #55
| 68>   H  21.72  29.44  20.07  #56
| 69>   H  23.76  27.88  19.02  #57
| 70>   H  22.18  28  18.55  #58
| 71>   H  23.53  25.78  19.9  #59
| 72>   H  21.85  25.76  19.36  #60
| 73>   C  20.34  24.82  15.84  #61
| 74>   C  19.82  23.87  16.92  #62
| 75>   C  19.31  24.61  18.08  #63
| 76>   C  19.72  26.1  17.89  #64
| 77>   C  20.53  26.18  16.57  #65
| 78>   H  19.53  24.86  15.08  #66
| 79>   H  21.26  24.38  15.44  #67
| 80>   H  20.67  23.29  17.34  #68
| 81>   H  19.05  23.23  16.56  #69
| 82>   H  19.86  24.3  19  #70
| 83>   H  18.25  24.49  18.18  #71
| 84>   H  20.18  26.53  18.76  #72
| 85>   H  18.9  26.71  17.79  #73
| 86>   H  21.58  26.23  16.9  #74
| 87>   H  20.31  27.02  15.92  #75
| 88>   C  14.95  24.64  21.3  #76
| 89>   C  16.19  23.72  21.44  #77
| 90>   C  17.5  24.49  21.01  #78
| 91>   C  17.1  25.9  20.56  #79
| 92>   C  15.52  25.97  20.68  #80
| 93>   H  14.52  24.75  22.32  #81
| 94>   H  14.12  24.14  20.72  #82
| 95>   H  15.99  22.79  20.8  #83
| 96>   H  16.3  23.36  22.5  #84
| 97>   H  17.9  23.9  20.14  #85
| 98>   H  18.32  24.43  21.75  #86
| 99>   H  17.48  26.1  19.54  #87
|100>   H  17.51  26.7  21.15  #88
|101>   H  15.12  26.21  19.75  #89
|102>   H  15.33  26.82  21.32  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     25.960000   17.530000   16.920000
  C     25.050000   17.470000   18.180000
  C     23.590000   17.520000   17.810000
  C     23.500000   17.420000   16.240000
  C     24.960000   17.360000   15.690000
  H     26.630000   16.690000   17.120000
  H     26.590000   18.420000   16.810000
  H     25.240000   18.390000   18.820000
  H     25.370000   16.540000   18.700000
  H     23.140000   18.550000   18.110000
  H     23.010000   16.810000   18.460000
  H     23.050000   18.320000   15.840000
  H     22.780000   16.580000   15.980000
  H     25.050000   18.160000   14.960000
  H     25.160000   16.450000   15.180000
  C     17.110000   21.110000   24.540000
  C     15.610000   21.160000   24.190000
  C     15.400000   20.500000   22.850000
  C     16.820000   20.030000   22.290000
  C     17.810000   20.620000   23.280000
  H     17.260000   20.350000   25.270000
  H     17.550000   21.990000   24.990000
  H     15.070000   22.150000   24.230000
  H     15.130000   20.620000   25.010000
  H     15.060000   21.320000   22.210000
  H     14.560000   19.790000   23.050000
  H     16.900000   20.460000   21.310000
  H     16.870000   18.930000   22.310000
  H     18.300000   21.460000   22.820000
  H     18.550000   19.910000   23.570000
  C     20.450000   21.920000   20.630000
  C     19.830000   20.840000   19.790000
  C     20.820000   20.430000   18.780000
  C     22.110000   21.220000   19.020000
  C     21.820000   22.230000   20.090000
  H     20.460000   21.570000   21.660000
  H     19.820000   22.810000   20.800000
  H     18.910000   21.250000   19.320000
  H     19.520000   19.960000   20.390000
  H     20.580000   20.610000   17.670000
  H     20.980000   19.340000   18.790000
  H     22.190000   21.640000   18.010000
  H     22.880000   20.480000   19.280000
  H     21.890000   23.280000   19.800000
  H     22.530000   22.020000   20.900000
  C     22.050000   26.410000   21.360000
  C     21.770000   27.940000   21.620000
  C     22.500000   28.710000   20.480000
  C     22.780000   27.720000   19.400000
  C     22.560000   26.240000   19.970000
  H     21.150000   25.930000   21.380000
  H     22.680000   25.930000   22.090000
  H     22.020000   28.320000   22.580000
  H     20.690000   28.060000   21.500000
  H     23.390000   29.270000   20.830000
  H     21.720000   29.440000   20.070000
  H     23.760000   27.880000   19.020000
  H     22.180000   28.000000   18.550000
  H     23.530000   25.780000   19.900000
  H     21.850000   25.760000   19.360000
  C     20.340000   24.820000   15.840000
  C     19.820000   23.870000   16.920000
  C     19.310000   24.610000   18.080000
  C     19.720000   26.100000   17.890000
  C     20.530000   26.180000   16.570000
  H     19.530000   24.860000   15.080000
  H     21.260000   24.380000   15.440000
  H     20.670000   23.290000   17.340000
  H     19.050000   23.230000   16.560000
  H     19.860000   24.300000   19.000000
  H     18.250000   24.490000   18.180000
  H     20.180000   26.530000   18.760000
  H     18.900000   26.710000   17.790000
  H     21.580000   26.230000   16.900000
  H     20.310000   27.020000   15.920000
  C     14.950000   24.640000   21.300000
  C     16.190000   23.720000   21.440000
  C     17.500000   24.490000   21.010000
  C     17.100000   25.900000   20.560000
  C     15.520000   25.970000   20.680000
  H     14.520000   24.750000   22.320000
  H     14.120000   24.140000   20.720000
  H     15.990000   22.790000   20.800000
  H     16.300000   23.360000   22.500000
  H     17.900000   23.900000   20.140000
  H     18.320000   24.430000   21.750000
  H     17.480000   26.100000   19.540000
  H     17.510000   26.700000   21.150000
  H     15.120000   26.210000   19.750000
  H     15.330000   26.820000   21.320000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   49.057290   33.126899   31.974166
   1 C     6.0000    0    12.011   47.337640   33.013516   34.355221
   2 C     6.0000    0    12.011   44.578639   33.108002   33.656022
   3 C     6.0000    0    12.011   44.408564   32.919029   30.689152
   4 C     6.0000    0    12.011   47.167564   32.805646   29.649803
   5 H     1.0000    0     1.008   50.323407   31.539529   32.352111
   6 H     1.0000    0     1.008   50.247818   34.808755   31.766296
   7 H     1.0000    0     1.008   47.696688   34.752064   35.564646
   8 H     1.0000    0     1.008   47.942352   31.256070   35.337879
   9 H     1.0000    0     1.008   43.728263   35.054420   34.222940
  10 H     1.0000    0     1.008   43.482598   31.766296   34.884344
  11 H     1.0000    0     1.008   43.558187   34.619783   29.933262
  12 H     1.0000    0     1.008   43.047961   31.331659   30.197824
  13 H     1.0000    0     1.008   47.337640   34.317427   28.270303
  14 H     1.0000    0     1.008   47.545510   31.085995   28.686043
  15 C     6.0000    0    12.011   32.333214   39.892119   46.373879
  16 C     6.0000    0    12.011   29.498625   39.986605   45.712475
  17 C     6.0000    0    12.011   29.101782   38.739386   43.180242
  18 C     6.0000    0    12.011   31.785194   37.851214   42.121996
  19 C     6.0000    0    12.011   33.656022   38.966153   43.992824
  20 H     1.0000    0     1.008   32.616673   38.455927   47.753379
  21 H     1.0000    0     1.008   33.164694   41.555078   47.224256
  22 H     1.0000    0     1.008   28.478173   41.857434   45.788064
  23 H     1.0000    0     1.008   28.591556   38.966153   47.262051
  24 H     1.0000    0     1.008   28.459276   40.288961   41.970817
  25 H     1.0000    0     1.008   27.514413   37.397680   43.558187
  26 H     1.0000    0     1.008   31.936372   38.663797   40.270064
  27 H     1.0000    0     1.008   31.879680   35.772516   42.159790
  28 H     1.0000    0     1.008   34.581988   40.553523   43.123550
  29 H     1.0000    0     1.008   35.054420   37.624447   44.540845
  30 C     6.0000    0    12.011   38.644899   41.422797   38.985050
  31 C     6.0000    0    12.011   37.473269   39.381893   37.397680
  32 C     6.0000    0    12.011   39.344098   38.607105   35.489057
  33 C     6.0000    0    12.011   41.781845   40.099989   35.942591
  34 C     6.0000    0    12.011   41.233824   42.008612   37.964598
  35 H     1.0000    0     1.008   38.663797   40.761393   40.931468
  36 H     1.0000    0     1.008   37.454372   43.104653   39.306304
  37 H     1.0000    0     1.008   35.734721   40.156680   36.509509
  38 H     1.0000    0     1.008   36.887454   37.718934   38.531516
  39 H     1.0000    0     1.008   38.890564   38.947256   33.391461
  40 H     1.0000    0     1.008   39.646454   36.547303   35.507954
  41 H     1.0000    0     1.008   41.933023   40.893674   34.033968
  42 H     1.0000    0     1.008   43.236934   38.701591   36.433920
  43 H     1.0000    0     1.008   41.366105   43.992824   37.416577
  44 H     1.0000    0     1.008   42.575530   41.611769   39.495276
  45 C     6.0000    0    12.011   41.668461   49.907667   40.364550
  46 C     6.0000    0    12.011   41.139338   52.798948   40.855879
  47 C     6.0000    0    12.011   42.518838   54.254037   38.701591
  48 C     6.0000    0    12.011   43.047961   52.383208   36.660687
  49 C     6.0000    0    12.011   42.632222   49.586414   37.737831
  50 H     1.0000    0     1.008   39.967708   49.000599   40.402345
  51 H     1.0000    0     1.008   42.858989   49.000599   41.744050
  52 H     1.0000    0     1.008   41.611769   53.517044   42.670016
  53 H     1.0000    0     1.008   39.098434   53.025715   40.629112
  54 H     1.0000    0     1.008   44.200694   55.312284   39.362995
  55 H     1.0000    0     1.008   41.044852   55.633537   37.926804
  56 H     1.0000    0     1.008   44.899893   52.685565   35.942591
  57 H     1.0000    0     1.008   41.914126   52.912332   35.054420
  58 H     1.0000    0     1.008   44.465256   48.717140   37.605550
  59 H     1.0000    0     1.008   41.290516   48.679345   36.585098
  60 C     6.0000    0    12.011   38.437030   46.903003   29.933262
  61 C     6.0000    0    12.011   37.454372   45.107763   31.974166
  62 C     6.0000    0    12.011   36.490612   46.506160   34.166249
  63 C     6.0000    0    12.011   37.265399   49.321852   33.807201
  64 C     6.0000    0    12.011   38.796078   49.473030   31.312762
  65 H     1.0000    0     1.008   36.906351   46.978592   28.497070
  66 H     1.0000    0     1.008   40.175578   46.071523   29.177372
  67 H     1.0000    0     1.008   39.060639   44.011722   32.767851
  68 H     1.0000    0     1.008   35.999283   43.898338   31.293865
  69 H     1.0000    0     1.008   37.529961   45.920345   35.904797
  70 H     1.0000    0     1.008   34.487502   46.279393   34.355221
  71 H     1.0000    0     1.008   38.134673   50.134434   35.451262
  72 H     1.0000    0     1.008   35.715824   50.474585   33.618228
  73 H     1.0000    0     1.008   40.780290   49.567516   31.936372
  74 H     1.0000    0     1.008   38.380338   51.060400   30.084440
  75 C     6.0000    0    12.011   28.251406   46.562852   40.251167
  76 C     6.0000    0    12.011   30.594666   44.824304   40.515728
  77 C     6.0000    0    12.011   33.070207   46.279393   39.703146
  78 C     6.0000    0    12.011   32.314317   48.943907   38.852769
  79 C     6.0000    0    12.011   29.328550   49.076188   39.079536
  80 H     1.0000    0     1.008   27.438823   46.770722   42.178687
  81 H     1.0000    0     1.008   26.682933   45.617989   39.155125
  82 H     1.0000    0     1.008   30.216721   43.066859   39.306304
  83 H     1.0000    0     1.008   30.802536   44.144002   42.518838
  84 H     1.0000    0     1.008   33.826098   45.164455   38.059084
  85 H     1.0000    0     1.008   34.619783   46.166009   41.101543
  86 H     1.0000    0     1.008   33.032413   49.321852   36.925249
  87 H     1.0000    0     1.008   33.089105   50.455688   39.967708
  88 H     1.0000    0     1.008   28.572659   49.529722   37.322091
  89 H     1.0000    0     1.008   28.969502   50.682455   40.288961

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.555409913817     0.00000000     0.00000000
 C      2   1   0     1.506983742447   111.50865390     0.00000000
 C      3   2   1     1.575753787874   107.32889050     7.53695215
 C      4   3   2     1.561313549547   107.45824465   358.03324554
 H      1   2   3     1.092931836850   100.41457120   229.18619626
 H      1   2   3     1.095947079014   116.67629000   114.19624879
 H      2   1   3     1.136705766678   109.09192552   243.43055016
 H      2   1   3     1.112519662748   104.04001506   124.41447376
 H      3   2   1     1.163357210834   109.92641914   251.59945131
 H      3   2   1     1.123832727767   109.69627234   140.02754647
 H      4   3   2     1.082820391385   109.81875966   242.12314962
 H      4   3   2     1.136485811614   108.12133721   127.53807199
 H      5   4   3     1.086738238952   106.60568610   234.40398643
 H      5   4   3     1.062167595062   112.21857161   117.55809663
 C     10   3   2     9.179291911689   132.97344144   249.45685479
 C     16  10   3     1.541103500742   119.29804437   268.82521035
 C     17  16  10     1.508409758653   108.84833459    10.70973991
 C     18  17  16     1.597153718338   108.44888775   358.74013318
 C     19  18  17     1.519309053485   103.68531241   352.77822084
 H     16  10   3     1.064424727259   100.87737800    27.30855212
 H     16  10   3     1.081896483033   104.53912696   134.79072018
 H     17  16  10     1.128405955319   119.09123180   243.00146272
 H     17  16  10     1.092886087385   103.94892004   131.27607657
 H     18  17  16     1.094349121624   103.58730839   245.35198336
 H     18  17  16     1.117899816620   102.91897288   130.40506425
 H     19  18  17     1.073172865852   105.57798020   233.73202824
 H     19  18  17     1.101317392944   109.14249092   110.29249605
 H     20  19  18     1.075778787670   108.74727295   254.29332194
 H     20  19  18     1.065739180100   111.78041075   134.30385952
 C     29  20  19     3.103256354219   137.14454539   286.82652015
 C     31  29  20     1.502131818450    90.12045458    41.19093796
 C     32  31  29     1.472514855613   107.83344062   197.49239410
 C     33  32  31     1.531600470097   108.37096168     2.41207134
 C     34  33  32     1.499699969994   107.23593390   353.33187799
 H     31  29  20     1.087887861868    44.80739866   285.95661545
 H     31  29  20     1.103585066952    67.37642211   158.92363489
 H     32  31  29     1.111485492483   108.23346631    76.54325448
 H     32  31  29     1.109279045146   112.53502584   318.68382564
 H     33  32  31     1.149826073804   118.56953987   243.96317500
 H     33  32  31     1.101725918729   111.52362012   127.08117933
 H     34  33  32     1.096767979110    96.58377253   235.21024401
 H     34  33  32     1.099136024339   106.25090095   116.60301583
 H     35  34  33     1.091558518816   116.47925806   243.87576477
 H     35  34  33     1.097406032424   105.82122731   121.57063718
 C     44  35  34     3.500871320114   138.12208413   194.21232105
 C     46  44  35     1.576990805300   158.87150865   220.28356536
 C     47  46  44     1.557369577204   106.00840633   290.25533155
 C     48  47  46     1.491609868565   106.84851150    17.66692662
 C     46  44  35     1.490335532691    59.87103871   157.58662676
 H     46  44  35     1.020196059589    63.11267320   287.35972262
 H     46  44  35     1.077125805094    86.00370443    38.75291894
 H     47  46  44     1.062308806327   117.01734605   164.56280745
 H     47  46  44     1.093252029497   105.29552410    45.89445495
 H     48  47  46     1.108241850861   113.27149759   250.77417557
 H     48  47  46     1.144290172989   104.96215997   131.03737882
 H     49  48  47     1.063202708800   109.38587015   221.90880401
 H     49  48  47     1.077450694928   107.10884703   113.15381211
 H     50  46  44     1.075825264622   114.70852583   281.76858679
 H     50  46  44     1.051950569181   111.21802145    50.25226317
 C     60  50  46     3.943868659071   152.21748649   160.03543507
 C     61  60  50     1.529477034806    69.38912890   161.97174433
 C     62  61  60     1.467412689055   111.29255771    49.63281964
 C     63  62  61     1.557016377563   107.13361000   350.07580954
 C     64  63  62     1.550774000298   106.90436852   358.58431568
 H     61  60  50     1.111440506730   151.73413115   245.15377169
 H     61  60  50     1.095445115010    95.74411329    55.84635698
 H     62  61  60     1.111440506730   109.32682438   296.14542595
 H     62  61  60     1.064001879698   112.37939429   171.70953328
 H     63  62  61     1.115795680221   109.89945734   238.05146999
 H     63  62  61     1.071447618878   111.17004911   113.08542706
 H     64  63  62     1.073964617667   113.39615616   228.90953149
 H     64  63  62     1.026888504172   111.71999835   116.13735152
 H     65  64  63     1.101771301133   104.19198272   258.39863540
 H     65  64  63     1.084665847162   116.36546744   137.46465627
 C     25  18  17     3.444212536996   152.46395771    29.54856281
 C     76  25  18     1.550354798103    51.58048335    57.44108591
 C     77  76  25     1.579208662590   110.45941756   176.46325448
 C     78  77  76     1.533166657608   108.17453826   358.68447626
 C     76  25  18     1.574229970494   155.07800126    74.13305727
 H     76  25  18     1.112384825499    82.26438279   299.08763283
 H     76  25  18     1.129291813483    74.47751623   192.87089314
 H     77  76  25     1.146516463031   106.94294882    53.31483011
 H     77  76  25     1.124855546281   110.68476895   297.73369479
 H     78  77  76     1.124722187920   104.46942470   241.09172186
 H     78  77  76     1.106164544722   113.97437283   129.40749475
 H     79  78  77     1.106706826581   110.31193143   234.64204272
 H     79  78  77     1.075267408601   115.06853483   117.50865033
 H     80  76  25     1.040432602334   114.06182276   105.22506811
 H     80  76  25     1.080833012079   111.56536361   225.65946632

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.939298763100     0.00000000     0.00000000
 C      2   1   0     2.847786561497   111.50865390     0.00000000
 C      3   2   1     2.977743113571   107.32889050     7.53695215
 C      4   3   2     2.950455017825   107.45824465   358.03324554
 H      1   2   3     2.065341854690   100.41457120   229.18619626
 H      1   2   3     2.071039836608   116.67629000   114.19624879
 H      2   1   3     2.148062593871   109.09192552   243.43055016
 H      2   1   3     2.102357481195   104.04001506   124.41447376
 H      3   2   1     2.198426524399   109.92641914   251.59945131
 H      3   2   1     2.123736075817   109.69627234   140.02754647
 H      4   3   2     2.046233991944   109.81875966   242.12314962
 H      4   3   2     2.147646939038   108.12133721   127.53807199
 H      5   4   3     2.053637650879   106.60568610   234.40398643
 H      5   4   3     2.007205862993   112.21857161   117.55809663
 C     10   3   2    17.346347816411   132.97344144   249.45685479
 C     16  10   3     2.912263560430   119.29804437   268.82521035
 C     17  16  10     2.850481341589   108.84833459    10.70973991
 C     18  17  16     3.018183121432   108.44888775   358.74013318
 C     19  18  17     2.871078023873   103.68531241   352.77822084
 H     16  10   3     2.011471224693   100.87737800    27.30855212
 H     16  10   3     2.044488058186   104.53912696   134.79072018
 H     17  16  10     2.132378223439   119.09123180   243.00146272
 H     17  16  10     2.065255400731   103.94892004   131.27607657
 H     18  17  16     2.068020134767   103.58730839   245.35198336
 H     18  17  16     2.112524498573   102.91897288   130.40506425
 H     19  18  17     2.028002810815   105.57798020   233.73202824
 H     19  18  17     2.081188259187   109.14249092   110.29249605
 H     20  19  18     2.032927289377   108.74727295   254.29332194
 H     20  19  18     2.013955180579   111.78041075   134.30385952
 C     29  20  19     5.864304632825   137.14454539   286.82652015
 C     31  29  20     2.838617753920    90.12045458    41.19093796
 C     32  31  29     2.782649805239   107.83344062   197.49239410
 C     33  32  31     2.894305435068   108.37096168     2.41207134
 C     34  33  32     2.834022226339   107.23593390   353.33187799
 H     31  29  20     2.055810123348    44.80739866   285.95661545
 H     31  29  20     2.085473542025    67.37642211   158.92363489
 H     32  31  29     2.100403182619   108.23346631    76.54325448
 H     32  31  29     2.096233601424   112.53502584   318.68382564
 H     33  32  31     2.172856381132   118.56953987   243.96317500
 H     33  32  31     2.081960261041   111.52362012   127.08117933
 H     34  33  32     2.072591112971    96.58377253   235.21024401
 H     34  33  32     2.077066069928   106.25090095   116.60301583
 H     35  34  33     2.062746659711   116.47925806   243.87576477
 H     35  34  33     2.073796858994   105.82122731   121.57063718
 C     44  35  34     6.615688025116   138.12208413   194.21232105
 C     46  44  35     2.980080737728   158.87150865   220.28356536
 C     47  46  44     2.943001990216   106.00840633   290.25533155
 C     48  47  46     2.818734150242   106.84851150    17.66692662
 C     46  44  35     2.816326004437    59.87103871   157.58662676
 H     46  44  35     1.927891155528    63.11267320   287.35972262
 H     46  44  35     2.035472783408    86.00370443    38.75291894
 H     47  46  44     2.007472713611   117.01734605   164.56280745
 H     47  46  44     2.065946931104   105.29552410    45.89445495
 H     48  47  46     2.094273588277   113.27149759   250.77417557
 H     48  47  46     2.162395044687   104.96215997   131.03737882
 H     49  48  47     2.009161944476   109.38587015   221.90880401
 H     49  48  47     2.036086736216   107.10884703   113.15381211
 H     50  46  44     2.033015118090   114.70852583   281.76858679
 H     50  46  44     1.987898482174   111.21802145    50.25226317
 C     60  50  46     7.452831673799   152.21748649   160.03543507
 C     61  60  50     2.890292723906    69.38912890   161.97174433
 C     62  61  60     2.773008107755   111.29255771    49.63281964
 C     63  62  61     2.942334539625   107.13361000   350.07580954
 C     64  63  62     2.930538156169   106.90436852   358.58431568
 H     61  60  50     2.100318171866   151.73413115   245.15377169
 H     61  60  50     2.070091262111    95.74411329    55.84635698
 H     62  61  60     2.100318171866   109.32682438   296.14542595
 H     62  61  60     2.010672158606   112.37939429   171.70953328
 H     63  62  61     2.108548257030   109.89945734   238.05146999
 H     63  62  61     2.024742566522   111.17004911   113.08542706
 H     64  63  62     2.029499004912   113.39615616   228.90953149
 H     64  63  62     1.940538042957   111.71999835   116.13735152
 H     65  64  63     2.082046021355   104.19198272   258.39863540
 H     65  64  63     2.049721397954   116.36546744   137.46465627
 C     25  18  17     6.508618441940   152.46395771    29.54856281
 C     76  25  18     2.929745978825    51.58048335    57.44108591
 C     77  76  25     2.984271880612   110.45941756   176.46325448
 C     78  77  76     2.897265100538   108.17453826   358.68447626
 C     76  25  18     2.974863516044   155.07800126    74.13305727
 H     76  25  18     2.102102675723    82.26438279   299.08763283
 H     76  25  18     2.134052252762    74.47751623   192.87089314
 H     77  76  25     2.166602123160   106.94294882    53.31483011
 H     77  76  25     2.125668922694   110.68476895   297.73369479
 H     78  77  76     2.125416911914   104.46942470   241.09172186
 H     78  77  76     2.090348048578   113.97437283   129.40749475
 H     79  78  77     2.091372812778   110.31193143   234.64204272
 H     79  78  77     2.031960922988   115.06853483   117.50865033
 H     80  76  25     1.966132679215   114.06182276   105.22506811
 H     80  76  25     2.042478389331   111.56536361   225.65946632

---------------------
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             ...     83730
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    152812
          la=0 lb=0:  29102 shell pairs
          la=1 lb=0:  26311 shell pairs
          la=1 lb=1:   6051 shell pairs
          la=2 lb=0:   9760 shell pairs
          la=2 lb=1:   4389 shell pairs
          la=2 lb=2:    836 shell pairs
          la=3 lb=0:   4439 shell pairs
          la=3 lb=1:   1977 shell pairs
          la=3 lb=2:    706 shell pairs
          la=3 lb=3:    159 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2998.750975581554 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 120.1 MB


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

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


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   2998.7509755816 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 5.660e-05
Time for diagonalization                   ...    0.246 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.230 sec
Total time needed                          ...    0.486 sec

Time for model grid setup =    1.055 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.1 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.0 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                  ...    46683
Total number of batches                      ...      784
Average number of points per batch           ...       59
Average number of grid points per atom       ...      519
UseSFitting                                  ... on

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

Total number of grid points                  ...    94950
Total number of batches                      ...     1526
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1055
UseSFitting                                  ... on

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

Total number of grid points                  ...   204553
Total number of batches                      ...     3244
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2273
UseSFitting                                  ... on

Time for X-Grid setup             =    4.813 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4059488355   0.000000000000 0.03464442  0.00043400  0.2193681 0.7000
  1  -1170.0400359150  -0.634087079532 0.02815893  0.00034799  0.1630615 0.7000
                               ***Turning on DIIS***
  2  -1170.4146940182  -0.374658103203 0.02090302  0.00023410  0.1209519 0.7000
  3  -1174.7725812181  -4.357887199911 0.05337605  0.00052256  0.0891620 0.0000
  4  -1170.9635581796   3.809023038536 0.00554062  0.00009411  0.0087688 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  -1171.20861395  -0.2450557679  0.001233  0.001233  0.002775  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.18223185   0.0263820979  0.000448  0.000525  0.004622  0.000040
  7  -1171.18236183  -0.0001299772  0.000183  0.000366  0.000954  0.000015
  8  -1171.18238177  -0.0000199412  0.000059  0.000059  0.000499  0.000004
  9  -1171.18238299  -0.0000012245  0.000013  0.000014  0.000042  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.570803577 Eh
New exchange energy                            =   -177.570861117 Eh
Exchange energy change after final integration =     -0.000057541 Eh
Total energy after final integration           =  -1171.182440529 Eh
Final COS-X integration done in                =    44.032 sec

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

Total Energy       :        -1171.18244053 Eh          -31869.49442 eV

Components:
Nuclear Repulsion  :         2998.75097558 Eh           81600.16252 eV
Electronic Energy  :        -4169.93341611 Eh         -113469.65694 eV
One Electron Energy:        -7550.32091401 Eh         -205454.67718 eV
Two Electron Energy:         3380.38749790 Eh           91985.02025 eV
Max COSX asymmetry :            0.00000580 Eh               0.00016 eV

Virial components:
Potential Energy   :        -2341.92755938 Eh          -63727.08871 eV
Kinetic Energy     :         1170.74511885 Eh           31857.59429 eV
Virial Ratio       :            2.00037354


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

  Last Energy change         ...    3.9081e-09  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.4433e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.5221e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.3881e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.6662e-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     -11.223071      -305.3953 
   1   2.0000     -11.221791      -305.3604 
   2   2.0000     -11.220654      -305.3295 
   3   2.0000     -11.219405      -305.2955 
   4   2.0000     -11.216635      -305.2201 
   5   2.0000     -11.215729      -305.1955 
   6   2.0000     -11.214315      -305.1570 
   7   2.0000     -11.214279      -305.1561 
   8   2.0000     -11.214054      -305.1499 
   9   2.0000     -11.213707      -305.1405 
  10   2.0000     -11.213529      -305.1356 
  11   2.0000     -11.212510      -305.1079 
  12   2.0000     -11.212111      -305.0970 
  13   2.0000     -11.210311      -305.0481 
  14   2.0000     -11.209763      -305.0332 
  15   2.0000     -11.207758      -304.9786 
  16   2.0000     -11.205122      -304.9069 
  17   2.0000     -11.205067      -304.9054 
  18   2.0000     -11.204632      -304.8935 
  19   2.0000     -11.203923      -304.8742 
  20   2.0000     -11.203874      -304.8729 
  21   2.0000     -11.203597      -304.8654 
  22   2.0000     -11.202971      -304.8483 
  23   2.0000     -11.201086      -304.7971 
  24   2.0000     -11.199786      -304.7617 
  25   2.0000     -11.199265      -304.7475 
  26   2.0000     -11.199259      -304.7473 
  27   2.0000     -11.198996      -304.7402 
  28   2.0000     -11.198057      -304.7146 
  29   2.0000     -11.197579      -304.7016 
  30   2.0000      -1.124937       -30.6111 
  31   2.0000      -1.116595       -30.3841 
  32   2.0000      -1.107978       -30.1496 
  33   2.0000      -1.107750       -30.1434 
  34   2.0000      -1.095157       -29.8007 
  35   2.0000      -1.091903       -29.7122 
  36   2.0000      -0.976900       -26.5828 
  37   2.0000      -0.970852       -26.4182 
  38   2.0000      -0.967865       -26.3369 
  39   2.0000      -0.967113       -26.3165 
  40   2.0000      -0.965063       -26.2607 
  41   2.0000      -0.963504       -26.2183 
  42   2.0000      -0.958189       -26.0737 
  43   2.0000      -0.956739       -26.0342 
  44   2.0000      -0.953948       -25.9583 
  45   2.0000      -0.951819       -25.9003 
  46   2.0000      -0.948713       -25.8158 
  47   2.0000      -0.948550       -25.8114 
  48   2.0000      -0.785841       -21.3838 
  49   2.0000      -0.782873       -21.3031 
  50   2.0000      -0.777507       -21.1570 
  51   2.0000      -0.777172       -21.1479 
  52   2.0000      -0.774292       -21.0696 
  53   2.0000      -0.770322       -20.9615 
  54   2.0000      -0.764320       -20.7982 
  55   2.0000      -0.761975       -20.7344 
  56   2.0000      -0.758626       -20.6433 
  57   2.0000      -0.755379       -20.5549 
  58   2.0000      -0.752842       -20.4859 
  59   2.0000      -0.749027       -20.3821 
  60   2.0000      -0.676569       -18.4104 
  61   2.0000      -0.662555       -18.0290 
  62   2.0000      -0.660991       -17.9865 
  63   2.0000      -0.658907       -17.9298 
  64   2.0000      -0.649547       -17.6751 
  65   2.0000      -0.645732       -17.5713 
  66   2.0000      -0.643640       -17.5143 
  67   2.0000      -0.639001       -17.3881 
  68   2.0000      -0.635203       -17.2848 
  69   2.0000      -0.633585       -17.2407 
  70   2.0000      -0.627913       -17.0864 
  71   2.0000      -0.627779       -17.0827 
  72   2.0000      -0.586435       -15.9577 
  73   2.0000      -0.584083       -15.8937 
  74   2.0000      -0.578401       -15.7391 
  75   2.0000      -0.575123       -15.6499 
  76   2.0000      -0.573078       -15.5943 
  77   2.0000      -0.571322       -15.5464 
  78   2.0000      -0.570632       -15.5277 
  79   2.0000      -0.564514       -15.3612 
  80   2.0000      -0.562629       -15.3099 
  81   2.0000      -0.560727       -15.2582 
  82   2.0000      -0.557957       -15.1828 
  83   2.0000      -0.555932       -15.1277 
  84   2.0000      -0.493911       -13.4400 
  85   2.0000      -0.489471       -13.3192 
  86   2.0000      -0.486580       -13.2405 
  87   2.0000      -0.486430       -13.2364 
  88   2.0000      -0.484040       -13.1714 
  89   2.0000      -0.483378       -13.1534 
  90   2.0000      -0.477800       -13.0016 
  91   2.0000      -0.475944       -12.9511 
  92   2.0000      -0.475653       -12.9432 
  93   2.0000      -0.474653       -12.9160 
  94   2.0000      -0.473632       -12.8882 
  95   2.0000      -0.473350       -12.8805 
  96   2.0000      -0.469047       -12.7634 
  97   2.0000      -0.468220       -12.7409 
  98   2.0000      -0.467708       -12.7270 
  99   2.0000      -0.466348       -12.6900 
 100   2.0000      -0.464047       -12.6274 
 101   2.0000      -0.463391       -12.6095 
 102   2.0000      -0.460786       -12.5386 
 103   2.0000      -0.460318       -12.5259 
 104   2.0000      -0.458522       -12.4770 
 105   2.0000      -0.456985       -12.4352 
 106   2.0000      -0.453402       -12.3377 
 107   2.0000      -0.450765       -12.2659 
 108   2.0000      -0.448532       -12.2052 
 109   2.0000      -0.446835       -12.1590 
 110   2.0000      -0.444787       -12.1033 
 111   2.0000      -0.440885       -11.9971 
 112   2.0000      -0.440203       -11.9785 
 113   2.0000      -0.435448       -11.8491 
 114   2.0000      -0.434201       -11.8152 
 115   2.0000      -0.432712       -11.7747 
 116   2.0000      -0.426250       -11.5989 
 117   2.0000      -0.422146       -11.4872 
 118   2.0000      -0.420128       -11.4323 
 119   2.0000      -0.417420       -11.3586 
 120   0.0000       0.113097         3.0775 
 121   0.0000       0.123357         3.3567 
 122   0.0000       0.127374         3.4660 
 123   0.0000       0.132667         3.6101 
 124   0.0000       0.138089         3.7576 
 125   0.0000       0.148261         4.0344 
 126   0.0000       0.149281         4.0622 
 127   0.0000       0.152214         4.1419 
 128   0.0000       0.153518         4.1774 
 129   0.0000       0.158668         4.3176 
 130   0.0000       0.165738         4.5100 
 131   0.0000       0.166738         4.5372 
 132   0.0000       0.167404         4.5553 
 133   0.0000       0.173085         4.7099 
 134   0.0000       0.174614         4.7515 
 135   0.0000       0.177760         4.8371 
 136   0.0000       0.180928         4.9233 
 137   0.0000       0.182005         4.9526 
 138   0.0000       0.186384         5.0718 
 139   0.0000       0.190806         5.1921 
 140   0.0000       0.192394         5.2353 
 141   0.0000       0.194317         5.2876 
 142   0.0000       0.196707         5.3527 
 143   0.0000       0.198387         5.3984 
 144   0.0000       0.200315         5.4509 
 145   0.0000       0.201889         5.4937 
 146   0.0000       0.206239         5.6120 
 147   0.0000       0.212395         5.7796 
 148   0.0000       0.213891         5.8203 
 149   0.0000       0.214629         5.8403 
 150   0.0000       0.217377         5.9151 
 151   0.0000       0.220170         5.9911 
 152   0.0000       0.227189         6.1821 
 153   0.0000       0.229106         6.2343 
 154   0.0000       0.230955         6.2846 
 155   0.0000       0.233545         6.3551 
 156   0.0000       0.236012         6.4222 
 157   0.0000       0.243326         6.6212 
 158   0.0000       0.247471         6.7340 
 159   0.0000       0.250536         6.8174 
 160   0.0000       0.253068         6.8863 
 161   0.0000       0.255770         6.9598 
 162   0.0000       0.258260         7.0276 
 163   0.0000       0.260530         7.0894 
 164   0.0000       0.265163         7.2155 
 165   0.0000       0.267759         7.2861 
 166   0.0000       0.268785         7.3140 
 167   0.0000       0.271015         7.3747 
 168   0.0000       0.273985         7.4555 
 169   0.0000       0.275341         7.4924 
 170   0.0000       0.278109         7.5677 
 171   0.0000       0.279399         7.6028 
 172   0.0000       0.283716         7.7203 
 173   0.0000       0.286100         7.7852 
 174   0.0000       0.286586         7.7984 
 175   0.0000       0.290838         7.9141 
 176   0.0000       0.292154         7.9499 
 177   0.0000       0.297582         8.0976 
 178   0.0000       0.298669         8.1272 
 179   0.0000       0.301504         8.2043 
 180   0.0000       0.303032         8.2459 
 181   0.0000       0.305861         8.3229 
 182   0.0000       0.307163         8.3583 
 183   0.0000       0.309903         8.4329 
 184   0.0000       0.311886         8.4868 
 185   0.0000       0.314965         8.5706 
 186   0.0000       0.318759         8.6739 
 187   0.0000       0.320777         8.7288 
 188   0.0000       0.322607         8.7786 
 189   0.0000       0.324682         8.8350 
 190   0.0000       0.326613         8.8876 
 191   0.0000       0.330476         8.9927 
 192   0.0000       0.330899         9.0042 
 193   0.0000       0.333496         9.0749 
 194   0.0000       0.337138         9.1740 
 195   0.0000       0.338896         9.2218 
 196   0.0000       0.345105         9.3908 
 197   0.0000       0.346799         9.4369 
 198   0.0000       0.350163         9.5284 
 199   0.0000       0.353906         9.6303 
 200   0.0000       0.359408         9.7800 
 201   0.0000       0.364971         9.9314 
 202   0.0000       0.366446         9.9715 
 203   0.0000       0.369180        10.0459 
 204   0.0000       0.372466        10.1353 
 205   0.0000       0.374629        10.1942 
 206   0.0000       0.376660        10.2494 
 207   0.0000       0.379810        10.3351 
 208   0.0000       0.381955        10.3935 
 209   0.0000       0.386234        10.5100 
 210   0.0000       0.392810        10.6889 
 211   0.0000       0.394556        10.7364 
 212   0.0000       0.399256        10.8643 
 213   0.0000       0.399518        10.8714 
 214   0.0000       0.402123        10.9423 
 215   0.0000       0.407529        11.0894 
 216   0.0000       0.408997        11.1294 
 217   0.0000       0.410775        11.1778 
 218   0.0000       0.416058        11.3215 
 219   0.0000       0.418512        11.3883 
 220   0.0000       0.420091        11.4313 
 221   0.0000       0.423130        11.5140 
 222   0.0000       0.427984        11.6460 
 223   0.0000       0.430831        11.7235 
 224   0.0000       0.434435        11.8216 
 225   0.0000       0.439615        11.9625 
 226   0.0000       0.439905        11.9704 
 227   0.0000       0.444942        12.1075 
 228   0.0000       0.447995        12.1906 
 229   0.0000       0.451290        12.2802 
 230   0.0000       0.461993        12.5715 
 231   0.0000       0.463600        12.6152 
 232   0.0000       0.468087        12.7373 
 233   0.0000       0.472201        12.8492 
 234   0.0000       0.474861        12.9216 
 235   0.0000       0.475200        12.9309 
 236   0.0000       0.484456        13.1827 
 237   0.0000       0.487086        13.2543 
 238   0.0000       0.493669        13.4334 
 239   0.0000       0.494091        13.4449 
 240   0.0000       0.499368        13.5885 
 241   0.0000       0.500298        13.6138 
 242   0.0000       0.506024        13.7696 
 243   0.0000       0.509536        13.8652 
 244   0.0000       0.511847        13.9281 
 245   0.0000       0.513753        13.9799 
 246   0.0000       0.518139        14.0993 
 247   0.0000       0.519497        14.1362 
 248   0.0000       0.523672        14.2499 
 249   0.0000       0.524078        14.2609 
 250   0.0000       0.525716        14.3055 
 251   0.0000       0.530521        14.4362 
 252   0.0000       0.533458        14.5161 
 253   0.0000       0.536354        14.5949 
 254   0.0000       0.536849        14.6084 
 255   0.0000       0.542015        14.7490 
 256   0.0000       0.544304        14.8113 
 257   0.0000       0.547859        14.9080 
 258   0.0000       0.550090        14.9687 
 259   0.0000       0.553689        15.0666 
 260   0.0000       0.555207        15.1079 
 261   0.0000       0.556183        15.1345 
 262   0.0000       0.557693        15.1756 
 263   0.0000       0.560118        15.2416 
 264   0.0000       0.564087        15.3496 
 265   0.0000       0.569624        15.5003 
 266   0.0000       0.569833        15.5060 
 267   0.0000       0.573275        15.5996 
 268   0.0000       0.574536        15.6339 
 269   0.0000       0.577492        15.7143 
 270   0.0000       0.578397        15.7390 
 271   0.0000       0.583654        15.8820 
 272   0.0000       0.587174        15.9778 
 273   0.0000       0.587603        15.9895 
 274   0.0000       0.589887        16.0517 
 275   0.0000       0.592631        16.1263 
 276   0.0000       0.595465        16.2034 
 277   0.0000       0.596151        16.2221 
 278   0.0000       0.597729        16.2650 
 279   0.0000       0.598835        16.2951 
 280   0.0000       0.603497        16.4220 
 281   0.0000       0.604227        16.4419 
 282   0.0000       0.605469        16.4756 
 283   0.0000       0.607921        16.5424 
 284   0.0000       0.608605        16.5610 
 285   0.0000       0.609468        16.5845 
 286   0.0000       0.612049        16.6547 
 287   0.0000       0.612456        16.6658 
 288   0.0000       0.615013        16.7354 
 289   0.0000       0.617463        16.8020 
 290   0.0000       0.618323        16.8254 
 291   0.0000       0.620475        16.8840 
 292   0.0000       0.623570        16.9682 
 293   0.0000       0.625181        17.0120 
 294   0.0000       0.627375        17.0717 
 295   0.0000       0.631904        17.1950 
 296   0.0000       0.632490        17.2109 
 297   0.0000       0.636420        17.3179 
 298   0.0000       0.640335        17.4244 
 299   0.0000       0.643112        17.5000 
 300   0.0000       0.644778        17.5453 
 301   0.0000       0.647167        17.6103 
 302   0.0000       0.650579        17.7032 
 303   0.0000       0.651684        17.7332 
 304   0.0000       0.652587        17.7578 
 305   0.0000       0.655266        17.8307 
 306   0.0000       0.656786        17.8721 
 307   0.0000       0.661468        17.9995 
 308   0.0000       0.665650        18.1132 
 309   0.0000       0.666392        18.1334 
 310   0.0000       0.670575        18.2473 
 311   0.0000       0.674904        18.3651 
 312   0.0000       0.680073        18.5057 
 313   0.0000       0.682387        18.5687 
 314   0.0000       0.682604        18.5746 
 315   0.0000       0.685363        18.6497 
 316   0.0000       0.688216        18.7273 
 317   0.0000       0.689620        18.7655 
 318   0.0000       0.692803        18.8521 
 319   0.0000       0.696501        18.9528 
 320   0.0000       0.698387        19.0041 
 321   0.0000       0.700132        19.0516 
 322   0.0000       0.703299        19.1377 
 323   0.0000       0.704859        19.1802 
 324   0.0000       0.708743        19.2859 
 325   0.0000       0.709699        19.3119 
 326   0.0000       0.714075        19.4310 
 327   0.0000       0.716803        19.5052 
 328   0.0000       0.721738        19.6395 
 329   0.0000       0.724759        19.7217 
 330   0.0000       0.725850        19.7514 
 331   0.0000       0.727571        19.7982 
 332   0.0000       0.730023        19.8649 
 333   0.0000       0.731341        19.9008 
 334   0.0000       0.732177        19.9235 
 335   0.0000       0.735430        20.0121 
 336   0.0000       0.739685        20.1279 
 337   0.0000       0.742201        20.1963 
 338   0.0000       0.746511        20.3136 
 339   0.0000       0.749192        20.3865 
 340   0.0000       0.750315        20.4171 
 341   0.0000       0.755534        20.5591 
 342   0.0000       0.757692        20.6179 
 343   0.0000       0.763016        20.7627 
 344   0.0000       0.766752        20.8644 
 345   0.0000       0.772165        21.0117 
 346   0.0000       0.775824        21.1112 
 347   0.0000       0.782501        21.2929 
 348   0.0000       0.786229        21.3944 
 349   0.0000       0.790026        21.4977 
 350   0.0000       0.793958        21.6047 
 351   0.0000       0.794783        21.6271 
 352   0.0000       0.802018        21.8240 
 353   0.0000       0.805541        21.9199 
 354   0.0000       0.809667        22.0322 
 355   0.0000       0.811603        22.0848 
 356   0.0000       0.819383        22.2965 
 357   0.0000       0.822264        22.3750 
 358   0.0000       0.824343        22.4315 
 359   0.0000       0.826429        22.4883 
 360   0.0000       0.829703        22.5774 
 361   0.0000       0.837158        22.7802 
 362   0.0000       0.838896        22.8275 
 363   0.0000       0.842255        22.9189 
 364   0.0000       0.851178        23.1617 
 365   0.0000       0.855748        23.2861 
 366   0.0000       0.859294        23.3826 
 367   0.0000       0.860048        23.4031 
 368   0.0000       0.868953        23.6454 
 369   0.0000       0.871142        23.7050 
 370   0.0000       0.879593        23.9349 
 371   0.0000       0.882840        24.0233 
 372   0.0000       0.886757        24.1299 
 373   0.0000       0.889677        24.2093 
 374   0.0000       0.893725        24.3195 
 375   0.0000       0.894587        24.3429 
 376   0.0000       0.899928        24.4883 
 377   0.0000       0.904431        24.6108 
 378   0.0000       0.905052        24.6277 
 379   0.0000       0.912971        24.8432 
 380   0.0000       0.919074        25.0093 
 381   0.0000       0.923850        25.1392 
 382   0.0000       0.927329        25.2339 
 383   0.0000       0.930401        25.3175 
 384   0.0000       0.938764        25.5451 
 385   0.0000       0.947778        25.7903 
 386   0.0000       0.953889        25.9566 
 387   0.0000       0.958261        26.0756 
 388   0.0000       0.965372        26.2691 
 389   0.0000       0.971630        26.4394 
 390   0.0000       0.978956        26.6387 
 391   0.0000       0.988961        26.9110 
 392   0.0000       0.996764        27.1233 
 393   0.0000       1.005105        27.3503 
 394   0.0000       1.012532        27.5524 
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 1054   0.0000       4.016564       109.2963 
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 1056   0.0000       4.038423       109.8911 
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 1077   0.0000       4.153705       113.0281 
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 1079   0.0000       4.160582       113.2152 
 1080   0.0000       4.161501       113.2402 
 1081   0.0000       4.173075       113.5551 
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 1088   0.0000       4.207079       114.4804 
 1089   0.0000       4.212227       114.6205 
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 1091   0.0000       4.226070       114.9972 
 1092   0.0000       4.228852       115.0729 
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 1096   0.0000       4.250391       115.6590 
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 1098   0.0000       4.258971       115.8925 
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 1124   0.0000       4.375935       119.0752 
 1125   0.0000       4.381988       119.2399 
 1126   0.0000       4.393959       119.5657 
 1127   0.0000       4.401473       119.7702 
 1128   0.0000       4.403193       119.8170 
 1129   0.0000       4.407382       119.9310 
 1130   0.0000       4.410342       120.0115 
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 1133   0.0000       4.426326       120.4465 
 1134   0.0000       4.434149       120.6593 
 1135   0.0000       4.435923       120.7076 
 1136   0.0000       4.451597       121.1341 
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 1138   0.0000       4.472864       121.7128 
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 1147   0.0000       4.536831       123.4535 
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 1149   0.0000       4.540108       123.5426 
 1150   0.0000       4.552963       123.8924 
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 1157   0.0000       4.591843       124.9504 
 1158   0.0000       4.599297       125.1532 
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 1160   0.0000       4.609619       125.4341 
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 1178   0.0000       4.730466       128.7225 
 1179   0.0000       4.732622       128.7812 
 1180   0.0000       4.736917       128.8981 
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 1186   0.0000       4.779778       130.0644 
 1187   0.0000       4.790577       130.3582 
 1188   0.0000       4.811499       130.9275 
 1189   0.0000       4.815302       131.0310 
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 1194   0.0000       4.849027       131.9487 
 1195   0.0000       4.854704       132.1032 
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 1197   0.0000       4.874514       132.6423 
 1198   0.0000       4.883008       132.8734 
 1199   0.0000       4.890338       133.0729 
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 1203   0.0000       4.924247       133.9956 
 1204   0.0000       4.932810       134.2286 
 1205   0.0000       4.973530       135.3366 
 1206   0.0000       4.978317       135.4669 
 1207   0.0000       4.983504       135.6080 
 1208   0.0000       5.017394       136.5302 
 1209   0.0000       5.041519       137.1867 
 1210   0.0000       5.041781       137.1938 
 1211   0.0000       5.044046       137.2555 
 1212   0.0000       5.046595       137.3248 
 1213   0.0000       5.077569       138.1677 
 1214   0.0000       5.086289       138.4049 
 1215   0.0000       5.094097       138.6174 
 1216   0.0000       5.131425       139.6332 
 1217   0.0000       5.145750       140.0230 
 1218   0.0000       5.150707       140.1579 
 1219   0.0000       5.158114       140.3594 
 1220   0.0000       5.162981       140.4918 
 1221   0.0000       5.173911       140.7893 
 1222   0.0000       5.183786       141.0580 
 1223   0.0000       5.185198       141.0964 
 1224   0.0000       5.192165       141.2860 
 1225   0.0000       5.197961       141.4437 
 1226   0.0000       5.203007       141.5810 
 1227   0.0000       5.213733       141.8729 
 1228   0.0000       5.222359       142.1076 
 1229   0.0000       5.239841       142.5833 
 1230   0.0000       5.244809       142.7185 
 1231   0.0000       5.246819       142.7732 
 1232   0.0000       5.265301       143.2761 
 1233   0.0000       5.268288       143.3574 
 1234   0.0000       5.277726       143.6142 
 1235   0.0000       5.282860       143.7539 
 1236   0.0000       5.293544       144.0447 
 1237   0.0000       5.301122       144.2509 
 1238   0.0000       5.317093       144.6855 
 1239   0.0000       5.321079       144.7939 
 1240   0.0000       5.334907       145.1702 
 1241   0.0000       5.359140       145.8296 
 1242   0.0000       5.365070       145.9910 
 1243   0.0000       5.377743       146.3358 
 1244   0.0000       5.384183       146.5111 
 1245   0.0000       5.385741       146.5535 
 1246   0.0000       5.389309       146.6506 
 1247   0.0000       5.390275       146.6768 
 1248   0.0000       5.400936       146.9669 
 1249   0.0000       5.407858       147.1553 
 1250   0.0000       5.410284       147.2213 
 1251   0.0000       5.418020       147.4318 
 1252   0.0000       5.426067       147.6508 
 1253   0.0000       5.443440       148.1235 
 1254   0.0000       5.451383       148.3397 
 1255   0.0000       5.458021       148.5203 
 1256   0.0000       5.470714       148.8657 
 1257   0.0000       5.493806       149.4941 
 1258   0.0000       5.537514       150.6834 
 1259   0.0000       5.565901       151.4559 
 1260   0.0000      23.219620       631.8380 
 1261   0.0000      23.295423       633.9007 
 1262   0.0000      23.331504       634.8825 
 1263   0.0000      23.343201       635.2008 
 1264   0.0000      23.368181       635.8805 
 1265   0.0000      23.412871       637.0966 
 1266   0.0000      23.518884       639.9814 
 1267   0.0000      23.522444       640.0782 
 1268   0.0000      23.545130       640.6956 
 1269   0.0000      23.584518       641.7674 
 1270   0.0000      23.596839       642.1026 
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 1272   0.0000      23.617183       642.6562 
 1273   0.0000      23.618519       642.6926 
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 1276   0.0000      23.660699       643.8404 
 1277   0.0000      23.675444       644.2416 
 1278   0.0000      23.686030       644.5296 
 1279   0.0000      23.692640       644.7095 
 1280   0.0000      23.696273       644.8084 
 1281   0.0000      23.712130       645.2399 
 1282   0.0000      23.729196       645.7043 
 1283   0.0000      23.742204       646.0582 
 1284   0.0000      23.755538       646.4211 
 1285   0.0000      23.764602       646.6677 
 1286   0.0000      23.804697       647.7587 
 1287   0.0000      23.823227       648.2630 
 1288   0.0000      23.848995       648.9641 
 1289   0.0000      23.874988       649.6714 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.189133
   1 C :   -0.160867
   2 C :   -0.124967
   3 C :   -0.179739
   4 C :   -0.152105
   5 H :    0.081216
   6 H :    0.092736
   7 H :    0.079801
   8 H :    0.082607
   9 H :    0.020603
  10 H :    0.094294
  11 H :    0.085617
  12 H :    0.091094
  13 H :    0.085239
  14 H :    0.088153
  15 C :   -0.149647
  16 C :   -0.213019
  17 C :   -0.157194
  18 C :   -0.160706
  19 C :   -0.150331
  20 H :    0.073398
  21 H :    0.089860
  22 H :    0.087364
  23 H :    0.081001
  24 H :    0.076244
  25 H :    0.096236
  26 H :    0.091076
  27 H :    0.088910
  28 H :    0.069151
  29 H :    0.079735
  30 C :   -0.190120
  31 C :   -0.145030
  32 C :   -0.194453
  33 C :   -0.156222
  34 C :   -0.108452
  35 H :    0.085161
  36 H :    0.050663
  37 H :    0.076019
  38 H :    0.090357
  39 H :    0.080600
  40 H :    0.090718
  41 H :    0.081319
  42 H :    0.090390
  43 H :    0.077969
  44 H :    0.078975
  45 C :   -0.136899
  46 C :   -0.172455
  47 C :   -0.162483
  48 C :   -0.176825
  49 C :   -0.151510
  50 H :    0.063969
  51 H :    0.092097
  52 H :    0.092330
  53 H :    0.077685
  54 H :    0.090415
  55 H :    0.068732
  56 H :    0.083869
  57 H :    0.087779
  58 H :    0.089730
  59 H :    0.055254
  60 C :   -0.150067
  61 C :   -0.083894
  62 C :   -0.197153
  63 C :   -0.181721
  64 C :   -0.161246
  65 H :    0.080730
  66 H :    0.088707
  67 H :    0.028247
  68 H :    0.080788
  69 H :    0.057516
  70 H :    0.088577
  71 H :    0.076800
  72 H :    0.086774
  73 H :    0.084153
  74 H :    0.097648
  75 C :   -0.197074
  76 C :   -0.168239
  77 C :   -0.179146
  78 C :   -0.146118
  79 C :   -0.129262
  80 H :    0.088604
  81 H :    0.095622
  82 H :    0.079330
  83 H :    0.067055
  84 H :    0.063100
  85 H :    0.101151
  86 H :    0.069564
  87 H :    0.083221
  88 H :    0.088367
  89 H :    0.081758
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.230316
   1 C :   -0.261848
   2 C :   -0.258019
   3 C :   -0.235649
   4 C :   -0.226912
   5 H :    0.121239
   6 H :    0.115304
   7 H :    0.129640
   8 H :    0.124325
   9 H :    0.130961
  10 H :    0.122927
  11 H :    0.118060
  12 H :    0.123594
  13 H :    0.118977
  14 H :    0.112998
  15 C :   -0.239245
  16 C :   -0.266181
  17 C :   -0.241709
  18 C :   -0.223048
  19 C :   -0.252038
  20 H :    0.119850
  21 H :    0.117447
  22 H :    0.120667
  23 H :    0.119907
  24 H :    0.123368
  25 H :    0.125849
  26 H :    0.118846
  27 H :    0.122851
  28 H :    0.122552
  29 H :    0.118530
  30 C :   -0.258931
  31 C :   -0.259811
  32 C :   -0.263608
  33 C :   -0.250071
  34 C :   -0.248061
  35 H :    0.124105
  36 H :    0.122396
  37 H :    0.128650
  38 H :    0.130961
  39 H :    0.127545
  40 H :    0.120509
  41 H :    0.130345
  42 H :    0.123835
  43 H :    0.124082
  44 H :    0.133535
  45 C :   -0.240603
  46 C :   -0.218542
  47 C :   -0.253090
  48 C :   -0.243458
  49 C :   -0.231267
  50 H :    0.112160
  51 H :    0.119505
  52 H :    0.110305
  53 H :    0.121426
  54 H :    0.120158
  55 H :    0.131452
  56 H :    0.114898
  57 H :    0.119023
  58 H :    0.121728
  59 H :    0.111781
  60 C :   -0.229746
  61 C :   -0.261776
  62 C :   -0.255793
  63 C :   -0.238635
  64 C :   -0.229382
  65 H :    0.125232
  66 H :    0.123268
  67 H :    0.135153
  68 H :    0.121218
  69 H :    0.132261
  70 H :    0.120357
  71 H :    0.116091
  72 H :    0.105717
  73 H :    0.127409
  74 H :    0.117562
  75 C :   -0.240289
  76 C :   -0.246731
  77 C :   -0.252410
  78 C :   -0.234279
  79 C :   -0.218260
  80 H :    0.122139
  81 H :    0.122268
  82 H :    0.125014
  83 H :    0.127405
  84 H :    0.129037
  85 H :    0.116992
  86 H :    0.123887
  87 H :    0.115025
  88 H :    0.107589
  89 H :    0.119791

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.793089  s :     2.793089
      pz      :     0.997543  p :     3.031927
      px      :     1.001358
      py      :     1.033026
      dz2     :     0.098309  d :     0.368561
      dxz     :     0.092737
      dyz     :     0.051969
      dx2y2   :     0.025231
      dxy     :     0.100314
      f0      :     0.005711  f :     0.036739
      f+1     :     0.006523
      f-1     :     0.006684
      f+2     :     0.007475
      f-2     :     0.004851
      f+3     :     0.004432
      f-3     :     0.001061
  1 C s       :     2.784669  s :     2.784669
      pz      :     0.996411  p :     3.020333
      px      :     1.018852
      py      :     1.005069
      dz2     :     0.059520  d :     0.414950
      dxz     :     0.104854
      dyz     :     0.089909
      dx2y2   :     0.087696
      dxy     :     0.072972
      f0      :     0.008274  f :     0.041896
      f+1     :     0.008336
      f-1     :     0.001559
      f+2     :     0.006575
      f-2     :     0.005080
      f+3     :     0.003855
      f-3     :     0.008216
  2 C s       :     2.793356  s :     2.793356
      pz      :     0.995310  p :     3.024923
      px      :     1.018868
      py      :     1.010746
      dz2     :     0.088853  d :     0.400020
      dxz     :     0.101610
      dyz     :     0.070511
      dx2y2   :     0.054437
      dxy     :     0.084609
      f0      :     0.006967  f :     0.039720
      f+1     :     0.008598
      f-1     :     0.004849
      f+2     :     0.004351
      f-2     :     0.005509
      f+3     :     0.004786
      f-3     :     0.004660
  3 C s       :     2.795028  s :     2.795028
      pz      :     0.996054  p :     3.026888
      px      :     1.001081
      py      :     1.029753
      dz2     :     0.093627  d :     0.376858
      dxz     :     0.088185
      dyz     :     0.062327
      dx2y2   :     0.042884
      dxy     :     0.089834
      f0      :     0.005965  f :     0.036875
      f+1     :     0.008932
      f-1     :     0.005114
      f+2     :     0.004621
      f-2     :     0.004472
      f+3     :     0.004668
      f-3     :     0.003104
  4 C s       :     2.786037  s :     2.786037
      pz      :     0.997842  p :     3.035691
      px      :     0.998128
      py      :     1.039721
      dz2     :     0.056366  d :     0.368860
      dxz     :     0.089325
      dyz     :     0.089671
      dx2y2   :     0.080310
      dxy     :     0.053187
      f0      :     0.006555  f :     0.036324
      f+1     :     0.008035
      f-1     :     0.002155
      f+2     :     0.005766
      f-2     :     0.003799
      f+3     :     0.003191
      f-3     :     0.006823
  5 H s       :     0.819161  s :     0.819161
      pz      :     0.013844  p :     0.059600
      px      :     0.019943
      py      :     0.025814
  6 H s       :     0.825720  s :     0.825720
      pz      :     0.011911  p :     0.058977
      px      :     0.019334
      py      :     0.027731
  7 H s       :     0.818676  s :     0.818676
      pz      :     0.016502  p :     0.051683
      px      :     0.010946
      py      :     0.024236
  8 H s       :     0.820618  s :     0.820618
      pz      :     0.015976  p :     0.055056
      px      :     0.012648
      py      :     0.026432
  9 H s       :     0.820272  s :     0.820272
      pz      :     0.010447  p :     0.048766
      px      :     0.011822
      py      :     0.026497
 10 H s       :     0.822331  s :     0.822331
      pz      :     0.018049  p :     0.054742
      px      :     0.016236
      py      :     0.020457
 11 H s       :     0.821311  s :     0.821311
      pz      :     0.015433  p :     0.060629
      px      :     0.016368
      py      :     0.028828
 12 H s       :     0.823495  s :     0.823495
      pz      :     0.011357  p :     0.052911
      px      :     0.018815
      py      :     0.022740
 13 H s       :     0.821221  s :     0.821221
      pz      :     0.022347  p :     0.059802
      px      :     0.012422
      py      :     0.025033
 14 H s       :     0.822587  s :     0.822587
      pz      :     0.019023  p :     0.064415
      px      :     0.014512
      py      :     0.030881
 15 C s       :     2.763994  s :     2.763994
      pz      :     1.005381  p :     3.027976
      px      :     1.000414
      py      :     1.022182
      dz2     :     0.065493  d :     0.405171
      dxz     :     0.092771
      dyz     :     0.100748
      dx2y2   :     0.072686
      dxy     :     0.073474
      f0      :     0.007444  f :     0.042103
      f+1     :     0.006803
      f-1     :     0.004195
      f+2     :     0.008293
      f-2     :     0.005286
      f+3     :     0.004606
      f-3     :     0.005475
 16 C s       :     2.773186  s :     2.773186
      pz      :     1.014576  p :     3.026374
      px      :     0.995861
      py      :     1.015937
      dz2     :     0.097329  d :     0.423587
      dxz     :     0.104940
      dyz     :     0.071588
      dx2y2   :     0.064429
      dxy     :     0.085300
      f0      :     0.006686  f :     0.043035
      f+1     :     0.008729
      f-1     :     0.005734
      f+2     :     0.005764
      f-2     :     0.006651
      f+3     :     0.005406
      f-3     :     0.004066
 17 C s       :     2.783614  s :     2.783614
      pz      :     1.019817  p :     3.030609
      px      :     0.989611
      py      :     1.021182
      dz2     :     0.085889  d :     0.387376
      dxz     :     0.080208
      dyz     :     0.085376
      dx2y2   :     0.048902
      dxy     :     0.087001
      f0      :     0.007837  f :     0.040110
      f+1     :     0.008278
      f-1     :     0.004128
      f+2     :     0.007893
      f-2     :     0.004188
      f+3     :     0.004384
      f-3     :     0.003402
 18 C s       :     2.780100  s :     2.780100
      pz      :     1.015390  p :     3.028062
      px      :     0.993350
      py      :     1.019322
      dz2     :     0.099504  d :     0.375810
      dxz     :     0.075358
      dyz     :     0.039728
      dx2y2   :     0.101956
      dxy     :     0.059264
      f0      :     0.003591  f :     0.039077
      f+1     :     0.006444
      f-1     :     0.006031
      f+2     :     0.005943
      f-2     :     0.006519
      f+3     :     0.003712
      f-3     :     0.006836
 19 C s       :     2.757449  s :     2.757449
      pz      :     1.011914  p :     3.031902
      px      :     1.002870
      py      :     1.017117
      dz2     :     0.095666  d :     0.419037
      dxz     :     0.095704
      dyz     :     0.086531
      dx2y2   :     0.041531
      dxy     :     0.099604
      f0      :     0.009840  f :     0.043650
      f+1     :     0.007187
      f-1     :     0.004116
      f+2     :     0.008419
      f-2     :     0.005626
      f+3     :     0.005168
      f-3     :     0.003294
 20 H s       :     0.817519  s :     0.817519
      pz      :     0.023077  p :     0.062631
      px      :     0.014192
      py      :     0.025362
 21 H s       :     0.822377  s :     0.822377
      pz      :     0.016452  p :     0.060176
      px      :     0.015914
      py      :     0.027809
 22 H s       :     0.826158  s :     0.826158
      pz      :     0.010650  p :     0.053175
      px      :     0.015172
      py      :     0.027354
 23 H s       :     0.821883  s :     0.821883
      pz      :     0.023737  p :     0.058210
      px      :     0.016285
      py      :     0.018188
 24 H s       :     0.816896  s :     0.816896
      pz      :     0.019642  p :     0.059736
      px      :     0.013939
      py      :     0.026155
 25 H s       :     0.818537  s :     0.818537
      pz      :     0.012975  p :     0.055614
      px      :     0.023424
      py      :     0.019216
 26 H s       :     0.818975  s :     0.818975
      pz      :     0.031838  p :     0.062179
      px      :     0.013387
      py      :     0.016954
 27 H s       :     0.819969  s :     0.819969
      pz      :     0.011430  p :     0.057180
      px      :     0.012107
      py      :     0.033644
 28 H s       :     0.816738  s :     0.816738
      pz      :     0.017089  p :     0.060710
      px      :     0.017383
      py      :     0.026238
 29 H s       :     0.819558  s :     0.819558
      pz      :     0.015402  p :     0.061913
      px      :     0.023524
      py      :     0.022987
 30 C s       :     2.754184  s :     2.754184
      pz      :     1.004212  p :     3.027151
      px      :     1.011378
      py      :     1.011561
      dz2     :     0.108494  d :     0.432114
      dxz     :     0.072367
      dyz     :     0.063061
      dx2y2   :     0.079424
      dxy     :     0.108768
      f0      :     0.004661  f :     0.045481
      f+1     :     0.005784
      f-1     :     0.007093
      f+2     :     0.009150
      f-2     :     0.004993
      f+3     :     0.008412
      f-3     :     0.005389
 31 C s       :     2.754123  s :     2.754123
      pz      :     1.017196  p :     3.019541
      px      :     1.000285
      py      :     1.002060
      dz2     :     0.075129  d :     0.438488
      dxz     :     0.094846
      dyz     :     0.099909
      dx2y2   :     0.086872
      dxy     :     0.081733
      f0      :     0.009023  f :     0.047659
      f+1     :     0.006118
      f-1     :     0.004887
      f+2     :     0.007829
      f-2     :     0.007009
      f+3     :     0.006270
      f-3     :     0.006523
 32 C s       :     2.764805  s :     2.764805
      pz      :     0.995454  p :     3.012111
      px      :     1.016090
      py      :     1.000566
      dz2     :     0.124464  d :     0.440155
      dxz     :     0.090004
      dyz     :     0.038962
      dx2y2   :     0.110090
      dxy     :     0.076635
      f0      :     0.006125  f :     0.046537
      f+1     :     0.006840
      f-1     :     0.005292
      f+2     :     0.004946
      f-2     :     0.009427
      f+3     :     0.007051
      f-3     :     0.006857
 33 C s       :     2.764951  s :     2.764951
      pz      :     1.006096  p :     3.026525
      px      :     1.007577
      py      :     1.012851
      dz2     :     0.097070  d :     0.413458
      dxz     :     0.065482
      dyz     :     0.079611
      dx2y2   :     0.064014
      dxy     :     0.107281
      f0      :     0.005677  f :     0.045138
      f+1     :     0.005509
      f-1     :     0.007204
      f+2     :     0.005852
      f-2     :     0.007132
      f+3     :     0.007536
      f-3     :     0.006228
 34 C s       :     2.755153  s :     2.755153
      pz      :     1.013696  p :     3.027387
      px      :     1.008543
      py      :     1.005147
      dz2     :     0.072245  d :     0.419585
      dxz     :     0.111901
      dyz     :     0.063850
      dx2y2   :     0.109992
      dxy     :     0.061597
      f0      :     0.005592  f :     0.045937
      f+1     :     0.008218
      f-1     :     0.004959
      f+2     :     0.006192
      f-2     :     0.007577
      f+3     :     0.004986
      f-3     :     0.008413
 35 H s       :     0.816391  s :     0.816391
      pz      :     0.030488  p :     0.059504
      px      :     0.012811
      py      :     0.016206
 36 H s       :     0.819477  s :     0.819477
      pz      :     0.013549  p :     0.058126
      px      :     0.018709
      py      :     0.025869
 37 H s       :     0.817101  s :     0.817101
      pz      :     0.015226  p :     0.054248
      px      :     0.024549
      py      :     0.014473
 38 H s       :     0.814532  s :     0.814532
      pz      :     0.017294  p :     0.054507
      px      :     0.012702
      py      :     0.024512
 39 H s       :     0.822970  s :     0.822970
      pz      :     0.028280  p :     0.049485
      px      :     0.010342
      py      :     0.010863
 40 H s       :     0.822624  s :     0.822624
      pz      :     0.012067  p :     0.056867
      px      :     0.012268
      py      :     0.032532
 41 H s       :     0.810561  s :     0.810561
      pz      :     0.030328  p :     0.059094
      px      :     0.013808
      py      :     0.014959
 42 H s       :     0.818642  s :     0.818642
      pz      :     0.012212  p :     0.057522
      px      :     0.022746
      py      :     0.022565
 43 H s       :     0.817675  s :     0.817675
      pz      :     0.013452  p :     0.058243
      px      :     0.012255
      py      :     0.032536
 44 H s       :     0.809808  s :     0.809808
      pz      :     0.023415  p :     0.056657
      px      :     0.020368
      py      :     0.012875
 45 C s       :     2.754912  s :     2.754912
      pz      :     1.018852  p :     3.037946
      px      :     1.030513
      py      :     0.988580
      dz2     :     0.092422  d :     0.404831
      dxz     :     0.072743
      dyz     :     0.097094
      dx2y2   :     0.057321
      dxy     :     0.085252
      f0      :     0.007417  f :     0.042914
      f+1     :     0.006013
      f-1     :     0.009632
      f+2     :     0.004537
      f-2     :     0.004978
      f+3     :     0.003667
      f-3     :     0.006669
 46 C s       :     2.781564  s :     2.781564
      pz      :     1.015044  p :     3.023108
      px      :     1.019337
      py      :     0.988727
      dz2     :     0.092802  d :     0.376252
      dxz     :     0.033995
      dyz     :     0.086741
      dx2y2   :     0.102551
      dxy     :     0.060163
      f0      :     0.004171  f :     0.037618
      f+1     :     0.004944
      f-1     :     0.006253
      f+2     :     0.006275
      f-2     :     0.005205
      f+3     :     0.007169
      f-3     :     0.003602
 47 C s       :     2.780073  s :     2.780073
      pz      :     1.012559  p :     3.016704
      px      :     1.003362
      py      :     1.000783
      dz2     :     0.090849  d :     0.413272
      dxz     :     0.079531
      dyz     :     0.098713
      dx2y2   :     0.041680
      dxy     :     0.102500
      f0      :     0.009469  f :     0.043040
      f+1     :     0.003684
      f-1     :     0.006534
      f+2     :     0.008403
      f-2     :     0.006824
      f+3     :     0.002748
      f-3     :     0.005378
 48 C s       :     2.767220  s :     2.767220
      pz      :     1.010430  p :     3.034950
      px      :     1.031596
      py      :     0.992924
      dz2     :     0.075881  d :     0.400184
      dxz     :     0.083995
      dyz     :     0.094035
      dx2y2   :     0.087327
      dxy     :     0.058946
      f0      :     0.005766  f :     0.041104
      f+1     :     0.004090
      f-1     :     0.008689
      f+2     :     0.005563
      f-2     :     0.006858
      f+3     :     0.006971
      f-3     :     0.003167
 49 C s       :     2.764453  s :     2.764453
      pz      :     1.021387  p :     3.035168
      px      :     1.022283
      py      :     0.991497
      dz2     :     0.086714  d :     0.390182
      dxz     :     0.078968
      dyz     :     0.096572
      dx2y2   :     0.050898
      dxy     :     0.077030
      f0      :     0.007151  f :     0.041465
      f+1     :     0.005505
      f-1     :     0.008736
      f+2     :     0.006143
      f-2     :     0.005584
      f+3     :     0.002864
      f-3     :     0.005482
 50 H s       :     0.816922  s :     0.816922
      pz      :     0.017494  p :     0.070917
      px      :     0.032406
      py      :     0.021017
 51 H s       :     0.820110  s :     0.820110
      pz      :     0.022128  p :     0.060385
      px      :     0.020994
      py      :     0.017263
 52 H s       :     0.825616  s :     0.825616
      pz      :     0.032149  p :     0.064078
      px      :     0.015574
      py      :     0.016356
 53 H s       :     0.820138  s :     0.820138
      pz      :     0.012898  p :     0.058436
      px      :     0.032885
      py      :     0.012652
 54 H s       :     0.823992  s :     0.823992
      pz      :     0.013423  p :     0.055850
      px      :     0.025742
      py      :     0.016685
 55 H s       :     0.818524  s :     0.818524
      pz      :     0.013011  p :     0.050024
      px      :     0.019835
      py      :     0.017178
 56 H s       :     0.821418  s :     0.821418
      pz      :     0.017119  p :     0.063683
      px      :     0.032200
      py      :     0.014365
 57 H s       :     0.819238  s :     0.819238
      pz      :     0.026021  p :     0.061739
      px      :     0.021075
      py      :     0.014642
 58 H s       :     0.817160  s :     0.817160
      pz      :     0.012736  p :     0.061112
      px      :     0.031151
      py      :     0.017225
 59 H s       :     0.821117  s :     0.821117
      pz      :     0.022138  p :     0.067102
      px      :     0.025824
      py      :     0.019139
 60 C s       :     2.780815  s :     2.780815
      pz      :     1.006262  p :     3.017489
      px      :     1.009513
      py      :     1.001714
      dz2     :     0.054568  d :     0.391157
      dxz     :     0.099440
      dyz     :     0.090075
      dx2y2   :     0.076858
      dxy     :     0.070217
      f0      :     0.005585  f :     0.040286
      f+1     :     0.003197
      f-1     :     0.008963
      f+2     :     0.006972
      f-2     :     0.005576
      f+3     :     0.004451
      f-3     :     0.005542
 61 C s       :     2.753716  s :     2.753716
      pz      :     1.017621  p :     3.020585
      px      :     1.001978
      py      :     1.000985
      dz2     :     0.103278  d :     0.440019
      dxz     :     0.090181
      dyz     :     0.103662
      dx2y2   :     0.037471
      dxy     :     0.105427
      f0      :     0.011439  f :     0.047457
      f+1     :     0.004272
      f-1     :     0.007203
      f+2     :     0.009821
      f-2     :     0.006317
      f+3     :     0.002887
      f-3     :     0.005517
 62 C s       :     2.758978  s :     2.758978
      pz      :     1.016121  p :     3.027469
      px      :     1.008894
      py      :     1.002454
      dz2     :     0.102978  d :     0.423328
      dxz     :     0.061476
      dyz     :     0.090469
      dx2y2   :     0.100971
      dxy     :     0.067434
      f0      :     0.006331  f :     0.046017
      f+1     :     0.007229
      f-1     :     0.006753
      f+2     :     0.006162
      f-2     :     0.007377
      f+3     :     0.008060
      f-3     :     0.004106
 63 C s       :     2.761393  s :     2.761393
      pz      :     1.005171  p :     3.043786
      px      :     1.039788
      py      :     0.998827
      dz2     :     0.091077  d :     0.393579
      dxz     :     0.063518
      dyz     :     0.087887
      dx2y2   :     0.058032
      dxy     :     0.093064
      f0      :     0.005943  f :     0.039877
      f+1     :     0.005172
      f-1     :     0.007768
      f+2     :     0.005628
      f-2     :     0.004169
      f+3     :     0.003942
      f-3     :     0.007255
 64 C s       :     2.778071  s :     2.778071
      pz      :     1.003901  p :     3.026748
      px      :     1.018293
      py      :     1.004554
      dz2     :     0.077417  d :     0.385523
      dxz     :     0.063688
      dyz     :     0.110849
      dx2y2   :     0.095705
      dxy     :     0.037865
      f0      :     0.007633  f :     0.039040
      f+1     :     0.004169
      f-1     :     0.006929
      f+2     :     0.005145
      f-2     :     0.006249
      f+3     :     0.005415
      f-3     :     0.003499
 65 H s       :     0.819362  s :     0.819362
      pz      :     0.020912  p :     0.055406
      px      :     0.023224
      py      :     0.011271
 66 H s       :     0.818692  s :     0.818692
      pz      :     0.014439  p :     0.058039
      px      :     0.027689
      py      :     0.015911
 67 H s       :     0.810389  s :     0.810389
      pz      :     0.015048  p :     0.054458
      px      :     0.022883
      py      :     0.016526
 68 H s       :     0.816877  s :     0.816877
      pz      :     0.015826  p :     0.061906
      px      :     0.024976
      py      :     0.021104
 69 H s       :     0.813133  s :     0.813133
      pz      :     0.024874  p :     0.054606
      px      :     0.016367
      py      :     0.013365
 70 H s       :     0.818037  s :     0.818037
      pz      :     0.013122  p :     0.061606
      px      :     0.034763
      py      :     0.013720
 71 H s       :     0.820538  s :     0.820538
      pz      :     0.027488  p :     0.063371
      px      :     0.018871
      py      :     0.017012
 72 H s       :     0.823386  s :     0.823386
      pz      :     0.017732  p :     0.070897
      px      :     0.029846
      py      :     0.023319
 73 H s       :     0.814988  s :     0.814988
      pz      :     0.014480  p :     0.057603
      px      :     0.031212
      py      :     0.011910
 74 H s       :     0.822278  s :     0.822278
      pz      :     0.020565  p :     0.060160
      px      :     0.013684
      py      :     0.025910
 75 C s       :     2.795234  s :     2.795234
      pz      :     1.021894  p :     3.030866
      px      :     1.001859
      py      :     1.007113
      dz2     :     0.058972  d :     0.376806
      dxz     :     0.083410
      dyz     :     0.058462
      dx2y2   :     0.078125
      dxy     :     0.097836
      f0      :     0.004188  f :     0.037383
      f+1     :     0.003660
      f-1     :     0.004408
      f+2     :     0.003214
      f-2     :     0.006281
      f+3     :     0.007569
      f-3     :     0.008063
 76 C s       :     2.800406  s :     2.800406
      pz      :     1.015753  p :     3.021310
      px      :     1.006458
      py      :     0.999099
      dz2     :     0.062906  d :     0.387694
      dxz     :     0.060531
      dyz     :     0.073894
      dx2y2   :     0.099241
      dxy     :     0.091122
      f0      :     0.004921  f :     0.037321
      f+1     :     0.003748
      f-1     :     0.002293
      f+2     :     0.005729
      f-2     :     0.005635
      f+3     :     0.008726
      f-3     :     0.006269
 77 C s       :     2.788283  s :     2.788283
      pz      :     1.025248  p :     3.039204
      px      :     0.999363
      py      :     1.014593
      dz2     :     0.037138  d :     0.386825
      dxz     :     0.088805
      dyz     :     0.079192
      dx2y2   :     0.089271
      dxy     :     0.092418
      f0      :     0.002719  f :     0.038099
      f+1     :     0.003548
      f-1     :     0.007046
      f+2     :     0.004520
      f-2     :     0.004445
      f+3     :     0.008722
      f-3     :     0.007098
 78 C s       :     2.780426  s :     2.780426
      pz      :     1.026674  p :     3.033390
      px      :     0.992925
      py      :     1.013792
      dz2     :     0.059115  d :     0.382111
      dxz     :     0.066865
      dyz     :     0.072262
      dx2y2   :     0.095872
      dxy     :     0.087997
      f0      :     0.004385  f :     0.038352
      f+1     :     0.003620
      f-1     :     0.003021
      f+2     :     0.006472
      f-2     :     0.005212
      f+3     :     0.007582
      f-3     :     0.008060
 79 C s       :     2.780279  s :     2.780279
      pz      :     1.038402  p :     3.032379
      px      :     0.992723
      py      :     1.001254
      dz2     :     0.052549  d :     0.369448
      dxz     :     0.068846
      dyz     :     0.071030
      dx2y2   :     0.097642
      dxy     :     0.079382
      f0      :     0.003615  f :     0.036153
      f+1     :     0.005059
      f-1     :     0.003659
      f+2     :     0.006172
      f-2     :     0.003618
      f+3     :     0.005775
      f-3     :     0.008255
 80 H s       :     0.821518  s :     0.821518
      pz      :     0.030584  p :     0.056343
      px      :     0.014334
      py      :     0.011425
 81 H s       :     0.823991  s :     0.823991
      pz      :     0.016854  p :     0.053741
      px      :     0.022073
      py      :     0.014814
 82 H s       :     0.823818  s :     0.823818
      pz      :     0.016876  p :     0.051168
      px      :     0.010430
      py      :     0.023862
 83 H s       :     0.817688  s :     0.817688
      pz      :     0.031221  p :     0.054907
      px      :     0.010835
      py      :     0.012852
 84 H s       :     0.814721  s :     0.814721
      pz      :     0.025785  p :     0.056242
      px      :     0.013784
      py      :     0.016673
 85 H s       :     0.825467  s :     0.825467
      pz      :     0.022592  p :     0.057541
      px      :     0.023750
      py      :     0.011199
 86 H s       :     0.818082  s :     0.818082
      pz      :     0.031448  p :     0.058031
      px      :     0.014377
      py      :     0.012206
 87 H s       :     0.823019  s :     0.823019
      pz      :     0.020842  p :     0.061956
      px      :     0.016377
      py      :     0.024737
 88 H s       :     0.824134  s :     0.824134
      pz      :     0.033250  p :     0.068276
      px      :     0.018435
      py      :     0.016592
 89 H s       :     0.819302  s :     0.819302
      pz      :     0.020922  p :     0.060907
      px      :     0.013974
      py      :     0.026011


                      *****************************
                      * 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      6.1891     6.0000    -0.1891     3.8973     3.8973     0.0000
  1 C      6.1609     6.0000    -0.1609     3.8776     3.8776     0.0000
  2 C      6.1250     6.0000    -0.1250     3.8582     3.8582     0.0000
  3 C      6.1797     6.0000    -0.1797     3.8979     3.8979     0.0000
  4 C      6.1521     6.0000    -0.1521     3.8829     3.8829     0.0000
  5 H      0.9188     1.0000     0.0812     0.9786     0.9786     0.0000
  6 H      0.9073     1.0000     0.0927     0.9731     0.9731    -0.0000
  7 H      0.9202     1.0000     0.0798     0.9686     0.9686    -0.0000
  8 H      0.9174     1.0000     0.0826     0.9738     0.9738     0.0000
  9 H      0.9794     1.0000     0.0206     0.9971     0.9971     0.0000
 10 H      0.9057     1.0000     0.0943     0.9742     0.9742     0.0000
 11 H      0.9144     1.0000     0.0856     0.9726     0.9726     0.0000
 12 H      0.9089     1.0000     0.0911     0.9750     0.9750     0.0000
 13 H      0.9148     1.0000     0.0852     0.9783     0.9783     0.0000
 14 H      0.9118     1.0000     0.0882     0.9786     0.9786    -0.0000
 15 C      6.1496     6.0000    -0.1496     3.8921     3.8921     0.0000
 16 C      6.2130     6.0000    -0.2130     3.8651     3.8651     0.0000
 17 C      6.1572     6.0000    -0.1572     3.8826     3.8826     0.0000
 18 C      6.1607     6.0000    -0.1607     3.9121     3.9121     0.0000
 19 C      6.1503     6.0000    -0.1503     3.8708     3.8708     0.0000
 20 H      0.9266     1.0000     0.0734     0.9768     0.9768     0.0000
 21 H      0.9101     1.0000     0.0899     0.9773     0.9773     0.0000
 22 H      0.9126     1.0000     0.0874     0.9698     0.9698     0.0000
 23 H      0.9190     1.0000     0.0810     0.9679     0.9679    -0.0000
 24 H      0.9238     1.0000     0.0762     0.9723     0.9723     0.0000
 25 H      0.9038     1.0000     0.0962     0.9728     0.9728     0.0000
 26 H      0.9089     1.0000     0.0911     0.9805     0.9805    -0.0000
 27 H      0.9111     1.0000     0.0889     0.9740     0.9740     0.0000
 28 H      0.9308     1.0000     0.0692     0.9827     0.9827     0.0000
 29 H      0.9203     1.0000     0.0797     0.9744     0.9744     0.0000
 30 C      6.1901     6.0000    -0.1901     3.8723     3.8723     0.0000
 31 C      6.1450     6.0000    -0.1450     3.8789     3.8789    -0.0000
 32 C      6.1945     6.0000    -0.1945     3.8673     3.8673     0.0000
 33 C      6.1562     6.0000    -0.1562     3.9029     3.9029     0.0000
 34 C      6.1085     6.0000    -0.1085     3.9109     3.9109     0.0000
 35 H      0.9148     1.0000     0.0852     0.9713     0.9713     0.0000
 36 H      0.9493     1.0000     0.0507     0.9954     0.9954     0.0000
 37 H      0.9240     1.0000     0.0760     0.9733     0.9733    -0.0000
 38 H      0.9096     1.0000     0.0904     0.9740     0.9740    -0.0000
 39 H      0.9194     1.0000     0.0806     0.9682     0.9682     0.0000
 40 H      0.9093     1.0000     0.0907     0.9707     0.9707     0.0000
 41 H      0.9187     1.0000     0.0813     0.9718     0.9718     0.0000
 42 H      0.9096     1.0000     0.0904     0.9697     0.9697    -0.0000
 43 H      0.9220     1.0000     0.0780     0.9857     0.9857     0.0000
 44 H      0.9210     1.0000     0.0790     0.9776     0.9776     0.0000
 45 C      6.1369     6.0000    -0.1369     3.8778     3.8778     0.0000
 46 C      6.1725     6.0000    -0.1725     3.9137     3.9137    -0.0000
 47 C      6.1625     6.0000    -0.1625     3.8917     3.8917    -0.0000
 48 C      6.1768     6.0000    -0.1768     3.8702     3.8702    -0.0000
 49 C      6.1515     6.0000    -0.1515     3.8961     3.8961     0.0000
 50 H      0.9360     1.0000     0.0640     0.9851     0.9851     0.0000
 51 H      0.9079     1.0000     0.0921     0.9740     0.9740     0.0000
 52 H      0.9077     1.0000     0.0923     0.9811     0.9811    -0.0000
 53 H      0.9223     1.0000     0.0777     0.9735     0.9735     0.0000
 54 H      0.9096     1.0000     0.0904     0.9719     0.9719     0.0000
 55 H      0.9313     1.0000     0.0687     0.9749     0.9749    -0.0000
 56 H      0.9161     1.0000     0.0839     0.9760     0.9760    -0.0000
 57 H      0.9122     1.0000     0.0878     0.9737     0.9737    -0.0000
 58 H      0.9103     1.0000     0.0897     0.9781     0.9781     0.0000
 59 H      0.9447     1.0000     0.0553     0.9840     0.9840     0.0000
 60 C      6.1501     6.0000    -0.1501     3.9248     3.9248    -0.0000
 61 C      6.0839     6.0000    -0.0839     3.8634     3.8634     0.0000
 62 C      6.1972     6.0000    -0.1972     3.8626     3.8626    -0.0000
 63 C      6.1817     6.0000    -0.1817     3.8658     3.8658     0.0000
 64 C      6.1612     6.0000    -0.1612     3.9073     3.9073    -0.0000
 65 H      0.9193     1.0000     0.0807     0.9765     0.9765     0.0000
 66 H      0.9113     1.0000     0.0887     0.9787     0.9787    -0.0000
 67 H      0.9718     1.0000     0.0282     0.9966     0.9966     0.0000
 68 H      0.9192     1.0000     0.0808     0.9793     0.9793     0.0000
 69 H      0.9425     1.0000     0.0575     0.9723     0.9723    -0.0000
 70 H      0.9114     1.0000     0.0886     0.9693     0.9693    -0.0000
 71 H      0.9232     1.0000     0.0768     0.9832     0.9832     0.0000
 72 H      0.9132     1.0000     0.0868     0.9777     0.9777    -0.0000
 73 H      0.9158     1.0000     0.0842     0.9758     0.9758    -0.0000
 74 H      0.9024     1.0000     0.0976     0.9779     0.9779    -0.0000
 75 C      6.1971     6.0000    -0.1971     3.9226     3.9226    -0.0000
 76 C      6.1682     6.0000    -0.1682     3.8574     3.8574    -0.0000
 77 C      6.1791     6.0000    -0.1791     3.8429     3.8429    -0.0000
 78 C      6.1461     6.0000    -0.1461     3.8889     3.8889    -0.0000
 79 C      6.1293     6.0000    -0.1293     3.9066     3.9066    -0.0000
 80 H      0.9114     1.0000     0.0886     0.9736     0.9736    -0.0000
 81 H      0.9044     1.0000     0.0956     0.9744     0.9744    -0.0000
 82 H      0.9207     1.0000     0.0793     0.9668     0.9668    -0.0000
 83 H      0.9329     1.0000     0.0671     0.9885     0.9885    -0.0000
 84 H      0.9369     1.0000     0.0631     0.9872     0.9872    -0.0000
 85 H      0.8988     1.0000     0.1012     0.9684     0.9684     0.0000
 86 H      0.9304     1.0000     0.0696     0.9792     0.9792     0.0000
 87 H      0.9168     1.0000     0.0832     0.9805     0.9805     0.0000
 88 H      0.9116     1.0000     0.0884     0.9789     0.9789     0.0000
 89 H      0.9182     1.0000     0.0818     0.9783     0.9783    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9668 B(  0-C ,  4-C ) :   0.9655 B(  0-C ,  5-H ) :   0.9990 
B(  0-C ,  6-H ) :   0.9848 B(  1-C ,  2-C ) :   0.9642 B(  1-C ,  7-H ) :   0.9874 
B(  1-C ,  8-H ) :   0.9947 B(  2-C ,  3-C ) :   0.9598 B(  2-C ,  9-H ) :   1.0001 
B(  2-C , 10-H ) :   0.9842 B(  3-C ,  4-C ) :   0.9679 B(  3-C , 11-H ) :   0.9981 
B(  3-C , 12-H ) :   0.9839 B(  4-C , 13-H ) :   0.9941 B(  4-C , 14-H ) :   0.9908 
B( 15-C , 16-C ) :   0.9687 B( 15-C , 19-C ) :   0.9643 B( 15-C , 20-H ) :   1.0048 
B( 15-C , 21-H ) :   0.9851 B( 16-C , 17-C ) :   0.9464 B( 16-C , 22-H ) :   0.9906 
B( 16-C , 23-H ) :   0.9980 B( 17-C , 18-C ) :   0.9764 B( 17-C , 24-H ) :   1.0011 
B( 17-C , 25-H ) :   0.9883 B( 18-C , 19-C ) :   0.9667 B( 18-C , 26-H ) :   0.9920 
B( 18-C , 27-H ) :   0.9827 B( 19-C , 28-H ) :   0.9953 B( 19-C , 29-H ) :   0.9942 
B( 30-C , 31-C ) :   0.9625 B( 30-C , 34-C ) :   0.9582 B( 30-C , 35-H ) :   0.9903 
B( 30-C , 36-H ) :   0.9980 B( 31-C , 32-C ) :   0.9703 B( 31-C , 37-H ) :   0.9893 
B( 31-C , 38-H ) :   0.9928 B( 32-C , 33-C ) :   0.9501 B( 32-C , 39-H ) :   0.9970 
B( 32-C , 40-H ) :   0.9951 B( 33-C , 34-C ) :   0.9969 B( 33-C , 41-H ) :   0.9976 
B( 33-C , 42-H ) :   0.9871 B( 34-C , 43-H ) :   1.0020 B( 34-C , 44-H ) :   0.9885 
B( 45-C , 46-C ) :   0.9609 B( 45-C , 49-C ) :   0.9706 B( 45-C , 50-H ) :   1.0040 
B( 45-C , 51-H ) :   0.9846 B( 46-C , 47-C ) :   0.9857 B( 46-C , 52-H ) :   0.9877 
B( 46-C , 53-H ) :   0.9986 B( 47-C , 48-C ) :   0.9665 B( 47-C , 54-H ) :   0.9859 
B( 47-C , 55-H ) :   0.9952 B( 48-C , 49-C ) :   0.9538 B( 48-C , 56-H ) :   0.9937 
B( 48-C , 57-H ) :   1.0027 B( 49-C , 58-H ) :   0.9848 B( 49-C , 59-H ) :   1.0045 
B( 60-C , 61-C ) :   0.9707 B( 60-C , 64-C ) :   0.9867 B( 60-C , 65-H ) :   0.9929 
B( 60-C , 66-H ) :   0.9922 B( 61-C , 62-C ) :   0.9519 B( 61-C , 67-H ) :   1.0022 
B( 61-C , 68-H ) :   0.9922 B( 62-C , 63-C ) :   0.9565 B( 62-C , 69-H ) :   0.9992 
B( 62-C , 70-H ) :   0.9912 B( 63-C , 64-C ) :   0.9521 B( 63-C , 71-H ) :   1.0049 
B( 63-C , 72-H ) :   1.0011 B( 64-C , 73-H ) :   1.0041 B( 64-C , 74-H ) :   0.9871 
B( 75-C , 76-C ) :   0.9676 B( 75-C , 79-C ) :   0.9785 B( 75-C , 80-H ) :   0.9958 
B( 75-C , 81-H ) :   0.9907 B( 76-C , 77-C ) :   0.9464 B( 76-C , 82-H ) :   0.9917 
B( 76-C , 83-H ) :   0.9954 B( 77-C , 78-C ) :   0.9581 B( 77-C , 84-H ) :   1.0042 
B( 77-C , 85-H ) :   0.9845 B( 78-C , 79-C ) :   0.9788 B( 78-C , 86-H ) :   0.9963 
B( 78-C , 87-H ) :   0.9932 B( 79-C , 88-H ) :   0.9965 B( 79-C , 89-H ) :   0.9992 


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

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

Total time                  ....     244.461 sec
Sum of individual times     ....     240.597 sec  ( 98.4%)

Fock matrix formation       ....     226.190 sec  ( 92.5%)
  Split-RI-J                ....      21.053 sec  (  9.3% of F)
  Chain of spheres X        ....     204.202 sec  ( 90.3% of F)
Diagonalization             ....       2.103 sec  (  0.9%)
Density matrix formation    ....       0.309 sec  (  0.1%)
Population analysis         ....       0.530 sec  (  0.2%)
Initial guess               ....       1.993 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.677 sec  (  0.7%)
SOSCF solution              ....       1.927 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 296.2 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 (    0.129 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.885 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 (    1.770 sec)
  Aux angular momentum 1               ... done (    2.809 sec)
  Aux angular momentum 2               ... done (    3.030 sec)
  Aux angular momentum 3               ... done (    1.900 sec)
  Aux angular momentum 4               ... done (    0.811 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.603 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.872 sec

IA-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.239 sec

  Phase 2 completed in     7.766 sec
RI-Integral transformation completed in    18.378 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 =  1251.315 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.079306240 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                  ...    24053
Total number of batches                      ...      417
Average number of points per batch           ...       57
Average number of grid points per atom       ...      267

Memory available               ... 4104.8 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6469e-01 (   9.3 sec)
     CP-SCF ITERATION   1:   3.5028e-02 (   9.4 sec)
     CP-SCF ITERATION   2:   7.8070e-03 (   9.5 sec)
     CP-SCF ITERATION   3:   1.6351e-03 (   9.6 sec)
     CP-SCF ITERATION   4:   5.2684e-04 (   9.6 sec)
     CP-SCF ITERATION   5:   1.0068e-04 (   9.5 sec)
     CP-SCF ITERATION   6:   3.4766e-05 (   9.7 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                  ...   402320
Total number of batches                      ...     6328
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4470
UseSFitting                                  ... on
Two electron COSX terms .... 
                          .... COSX two electron terms done

                *********************************************
                * UNRELAXED MP2 DENSITY POPULATION ANALYSIS *
                *********************************************

------------------------------------------------------------------------------
                           ORCA POPULATION ANALYSIS
------------------------------------------------------------------------------
Input electron density              ... MyMol.pmp2ur
BaseName (.gbw .S,...)              ... MyMol

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.196345
   1 C :   -0.168775
   2 C :   -0.132650
   3 C :   -0.187073
   4 C :   -0.159197
   5 H :    0.084912
   6 H :    0.096396
   7 H :    0.083604
   8 H :    0.086427
   9 H :    0.024277
  10 H :    0.098009
  11 H :    0.089394
  12 H :    0.094667
  13 H :    0.088983
  14 H :    0.091807
  15 C :   -0.157688
  16 C :   -0.221586
  17 C :   -0.165425
  18 C :   -0.168525
  19 C :   -0.157899
  20 H :    0.077427
  21 H :    0.093675
  22 H :    0.091250
  23 H :    0.085090
  24 H :    0.080198
  25 H :    0.100215
  26 H :    0.094969
  27 H :    0.092887
  28 H :    0.072951
  29 H :    0.084023
  30 C :   -0.198554
  31 C :   -0.151624
  32 C :   -0.203883
  33 C :   -0.164384
  34 C :   -0.116846
  35 H :    0.089449
  36 H :    0.054126
  37 H :    0.079923
  38 H :    0.094497
  39 H :    0.084541
  40 H :    0.094860
  41 H :    0.085339
  42 H :    0.094771
  43 H :    0.082194
  44 H :    0.083316
  45 C :   -0.144354
  46 C :   -0.180004
  47 C :   -0.170239
  48 C :   -0.185423
  49 C :   -0.159273
  50 H :    0.067896
  51 H :    0.095913
  52 H :    0.096161
  53 H :    0.081520
  54 H :    0.094151
  55 H :    0.072717
  56 H :    0.087995
  57 H :    0.091775
  58 H :    0.093962
  59 H :    0.058516
  60 C :   -0.158198
  61 C :   -0.091581
  62 C :   -0.206217
  63 C :   -0.190536
  64 C :   -0.168933
  65 H :    0.084633
  66 H :    0.092598
  67 H :    0.032283
  68 H :    0.084954
  69 H :    0.061660
  70 H :    0.093306
  71 H :    0.081097
  72 H :    0.091310
  73 H :    0.088079
  74 H :    0.101660
  75 C :   -0.204571
  76 C :   -0.175846
  77 C :   -0.186569
  78 C :   -0.153753
  79 C :   -0.136432
  80 H :    0.092331
  81 H :    0.099252
  82 H :    0.083440
  83 H :    0.071346
  84 H :    0.066652
  85 H :    0.105062
  86 H :    0.073187
  87 H :    0.087152
  88 H :    0.092054
  89 H :    0.085543
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.234106
   1 C :   -0.265017
   2 C :   -0.261588
   3 C :   -0.239373
   4 C :   -0.230305
   5 H :    0.122950
   6 H :    0.117178
   7 H :    0.131327
   8 H :    0.126041
   9 H :    0.132607
  10 H :    0.124781
  11 H :    0.119810
  12 H :    0.125456
  13 H :    0.120764
  14 H :    0.114822
  15 C :   -0.242605
  16 C :   -0.269679
  17 C :   -0.245452
  18 C :   -0.226821
  19 C :   -0.254961
  20 H :    0.121397
  21 H :    0.119228
  22 H :    0.122395
  23 H :    0.121513
  24 H :    0.124980
  25 H :    0.127641
  26 H :    0.120574
  27 H :    0.124644
  28 H :    0.124108
  29 H :    0.120226
  30 C :   -0.262285
  31 C :   -0.262721
  32 C :   -0.267157
  33 C :   -0.253458
  34 C :   -0.251075
  35 H :    0.125647
  36 H :    0.123898
  37 H :    0.130215
  38 H :    0.132629
  39 H :    0.129114
  40 H :    0.122164
  41 H :    0.131818
  42 H :    0.125516
  43 H :    0.125737
  44 H :    0.135122
  45 C :   -0.243427
  46 C :   -0.222374
  47 C :   -0.256512
  48 C :   -0.246939
  49 C :   -0.234710
  50 H :    0.113651
  51 H :    0.121240
  52 H :    0.112175
  53 H :    0.123060
  54 H :    0.121955
  55 H :    0.133091
  56 H :    0.116605
  57 H :    0.120683
  58 H :    0.123464
  59 H :    0.113353
  60 C :   -0.233438
  61 C :   -0.264357
  62 C :   -0.259025
  63 C :   -0.242091
  64 C :   -0.232989
  65 H :    0.126942
  66 H :    0.125077
  67 H :    0.136640
  68 H :    0.122907
  69 H :    0.133756
  70 H :    0.122110
  71 H :    0.117829
  72 H :    0.107382
  73 H :    0.129066
  74 H :    0.119473
  75 C :   -0.243924
  76 C :   -0.250409
  77 C :   -0.255830
  78 C :   -0.237661
  79 C :   -0.221603
  80 H :    0.123919
  81 H :    0.124149
  82 H :    0.126883
  83 H :    0.129343
  84 H :    0.130618
  85 H :    0.118867
  86 H :    0.125627
  87 H :    0.116803
  88 H :    0.109405
  89 H :    0.121520

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.791377  s :     2.791377
      pz      :     0.987504  p :     3.005949
      px      :     0.992612
      py      :     1.025833
      dz2     :     0.102714  d :     0.394389
      dxz     :     0.098359
      dyz     :     0.056972
      dx2y2   :     0.031230
      dxy     :     0.105114
      f0      :     0.006453  f :     0.042391
      f+1     :     0.007691
      f-1     :     0.007321
      f+2     :     0.008231
      f-2     :     0.005648
      f+3     :     0.005266
      f-3     :     0.001782
  1 C s       :     2.782883  s :     2.782883
      pz      :     0.987781  p :     2.994486
      px      :     1.008574
      py      :     0.998131
      dz2     :     0.064901  d :     0.439903
      dxz     :     0.109546
      dyz     :     0.094703
      dx2y2   :     0.093093
      dxy     :     0.077660
      f0      :     0.008984  f :     0.047745
      f+1     :     0.009282
      f-1     :     0.002264
      f+2     :     0.007657
      f-2     :     0.005823
      f+3     :     0.004806
      f-3     :     0.008928
  2 C s       :     2.791606  s :     2.791606
      pz      :     0.985819  p :     2.998966
      px      :     1.009440
      py      :     1.003706
      dz2     :     0.094450  d :     0.425498
      dxz     :     0.105803
      dyz     :     0.075509
      dx2y2   :     0.060475
      dxy     :     0.089260
      f0      :     0.008078  f :     0.045519
      f+1     :     0.009410
      f-1     :     0.005603
      f+2     :     0.005101
      f-2     :     0.006209
      f+3     :     0.005728
      f-3     :     0.005389
  3 C s       :     2.793302  s :     2.793302
      pz      :     0.986491  p :     3.001000
      px      :     0.991962
      py      :     1.022546
      dz2     :     0.098930  d :     0.402520
      dxz     :     0.092706
      dyz     :     0.067295
      dx2y2   :     0.048951
      dxy     :     0.094638
      f0      :     0.007091  f :     0.042551
      f+1     :     0.009672
      f-1     :     0.005830
      f+2     :     0.005348
      f-2     :     0.005153
      f+3     :     0.005600
      f-3     :     0.003857
  4 C s       :     2.784299  s :     2.784299
      pz      :     0.989091  p :     3.009467
      px      :     0.988122
      py      :     1.032254
      dz2     :     0.061563  d :     0.394558
      dxz     :     0.094501
      dyz     :     0.094719
      dx2y2   :     0.085630
      dxy     :     0.058145
      f0      :     0.007250  f :     0.041981
      f+1     :     0.008877
      f-1     :     0.002891
      f+2     :     0.006920
      f-2     :     0.004543
      f+3     :     0.004004
      f-3     :     0.007496
  5 H s       :     0.811833  s :     0.811833
      pz      :     0.015249  p :     0.065216
      px      :     0.021948
      py      :     0.028019
  6 H s       :     0.818373  s :     0.818373
      pz      :     0.013273  p :     0.064449
      px      :     0.021200
      py      :     0.029976
  7 H s       :     0.811346  s :     0.811346
      pz      :     0.018406  p :     0.057328
      px      :     0.012393
      py      :     0.026529
  8 H s       :     0.813280  s :     0.813280
      pz      :     0.017710  p :     0.060679
      px      :     0.014166
      py      :     0.028804
  9 H s       :     0.812824  s :     0.812824
      pz      :     0.012002  p :     0.054569
      px      :     0.013514
      py      :     0.029053
 10 H s       :     0.814980  s :     0.814980
      pz      :     0.019905  p :     0.060239
      px      :     0.018016
      py      :     0.022318
 11 H s       :     0.813905  s :     0.813905
      pz      :     0.017045  p :     0.066285
      px      :     0.018045
      py      :     0.031196
 12 H s       :     0.816181  s :     0.816181
      pz      :     0.012792  p :     0.058363
      px      :     0.020767
      py      :     0.024804
 13 H s       :     0.813875  s :     0.813875
      pz      :     0.024434  p :     0.065360
      px      :     0.013802
      py      :     0.027125
 14 H s       :     0.815232  s :     0.815232
      pz      :     0.020750  p :     0.069946
      px      :     0.015924
      py      :     0.033272
 15 C s       :     2.762260  s :     2.762260
      pz      :     0.996535  p :     3.001836
      px      :     0.990572
      py      :     1.014730
      dz2     :     0.070804  d :     0.430551
      dxz     :     0.097542
      dyz     :     0.105770
      dx2y2   :     0.078162
      dxy     :     0.078274
      f0      :     0.008202  f :     0.047958
      f+1     :     0.007707
      f-1     :     0.005034
      f+2     :     0.009183
      f-2     :     0.006123
      f+3     :     0.005517
      f-3     :     0.006191
 16 C s       :     2.771424  s :     2.771424
      pz      :     1.005375  p :     3.000529
      px      :     0.986697
      py      :     1.008456
      dz2     :     0.102312  d :     0.448799
      dxz     :     0.109098
      dyz     :     0.077133
      dx2y2   :     0.070172
      dxy     :     0.090084
      f0      :     0.007534  f :     0.048926
      f+1     :     0.009559
      f-1     :     0.006760
      f+2     :     0.006552
      f-2     :     0.007364
      f+3     :     0.006359
      f-3     :     0.004797
 17 C s       :     2.781930  s :     2.781930
      pz      :     1.010306  p :     3.004262
      px      :     0.980826
      py      :     1.013129
      dz2     :     0.090915  d :     0.413374
      dxz     :     0.085072
      dyz     :     0.090616
      dx2y2   :     0.054773
      dxy     :     0.091998
      f0      :     0.008676  f :     0.045886
      f+1     :     0.008993
      f-1     :     0.005093
      f+2     :     0.008651
      f-2     :     0.005052
      f+3     :     0.005152
      f-3     :     0.004270
 18 C s       :     2.778441  s :     2.778441
      pz      :     1.006743  p :     3.001958
      px      :     0.983574
      py      :     1.011641
      dz2     :     0.104064  d :     0.401640
      dxz     :     0.080747
      dyz     :     0.045627
      dx2y2   :     0.106645
      dxy     :     0.064557
      f0      :     0.004425  f :     0.044782
      f+1     :     0.007246
      f-1     :     0.006868
      f+2     :     0.006762
      f-2     :     0.007295
      f+3     :     0.004480
      f-3     :     0.007706
 19 C s       :     2.755685  s :     2.755685
      pz      :     1.002099  p :     3.005367
      px      :     0.994131
      py      :     1.009136
      dz2     :     0.100105  d :     0.444326
      dxz     :     0.101058
      dyz     :     0.091522
      dx2y2   :     0.047043
      dxy     :     0.104598
      f0      :     0.010580  f :     0.049583
      f+1     :     0.008171
      f-1     :     0.004952
      f+2     :     0.009153
      f-2     :     0.006757
      f+3     :     0.005916
      f-3     :     0.004054
 20 H s       :     0.810194  s :     0.810194
      pz      :     0.025278  p :     0.068410
      px      :     0.015632
      py      :     0.027499
 21 H s       :     0.815089  s :     0.815089
      pz      :     0.018082  p :     0.065682
      px      :     0.017535
      py      :     0.030066
 22 H s       :     0.818769  s :     0.818769
      pz      :     0.012036  p :     0.058836
      px      :     0.016924
      py      :     0.029877
 23 H s       :     0.814457  s :     0.814457
      pz      :     0.026079  p :     0.064029
      px      :     0.018039
      py      :     0.019912
 24 H s       :     0.809450  s :     0.809450
      pz      :     0.021622  p :     0.065571
      px      :     0.015552
      py      :     0.028397
 25 H s       :     0.811255  s :     0.811255
      pz      :     0.014333  p :     0.061104
      px      :     0.025643
      py      :     0.021128
 26 H s       :     0.811677  s :     0.811677
      pz      :     0.034458  p :     0.067749
      px      :     0.014782
      py      :     0.018509
 27 H s       :     0.812637  s :     0.812637
      pz      :     0.012770  p :     0.062720
      px      :     0.013471
      py      :     0.036479
 28 H s       :     0.809361  s :     0.809361
      pz      :     0.018801  p :     0.066531
      px      :     0.019165
      py      :     0.028565
 29 H s       :     0.812187  s :     0.812187
      pz      :     0.016892  p :     0.067587
      px      :     0.025705
      py      :     0.024990
 30 C s       :     2.752448  s :     2.752448
      pz      :     0.995994  p :     3.000580
      px      :     1.001769
      py      :     1.002817
      dz2     :     0.113136  d :     0.457755
      dxz     :     0.077687
      dyz     :     0.068967
      dx2y2   :     0.084633
      dxy     :     0.113332
      f0      :     0.005598  f :     0.051503
      f+1     :     0.006557
      f-1     :     0.007914
      f+2     :     0.009920
      f-2     :     0.005911
      f+3     :     0.009366
      f-3     :     0.006236
 31 C s       :     2.752360  s :     2.752360
      pz      :     1.007904  p :     2.993040
      px      :     0.991662
      py      :     0.993474
      dz2     :     0.079747  d :     0.463628
      dxz     :     0.100265
      dyz     :     0.104859
      dx2y2   :     0.091763
      dxy     :     0.086994
      f0      :     0.009751  f :     0.053693
      f+1     :     0.006973
      f-1     :     0.005677
      f+2     :     0.008843
      f-2     :     0.008120
      f+3     :     0.007031
      f-3     :     0.007298
 32 C s       :     2.763052  s :     2.763052
      pz      :     0.987535  p :     2.986424
      px      :     1.006053
      py      :     0.992836
      dz2     :     0.128871  d :     0.465175
      dxz     :     0.095049
      dyz     :     0.044776
      dx2y2   :     0.114479
      dxy     :     0.082001
      f0      :     0.007048  f :     0.052505
      f+1     :     0.007828
      f-1     :     0.006065
      f+2     :     0.005736
      f-2     :     0.010141
      f+3     :     0.007817
      f-3     :     0.007870
 33 C s       :     2.763265  s :     2.763265
      pz      :     0.997640  p :     3.000063
      px      :     0.998657
      py      :     1.003766
      dz2     :     0.102055  d :     0.439081
      dxz     :     0.070429
      dyz     :     0.085163
      dx2y2   :     0.069230
      dxy     :     0.112205
      f0      :     0.006544  f :     0.051049
      f+1     :     0.006237
      f-1     :     0.008231
      f+2     :     0.006612
      f-2     :     0.007963
      f+3     :     0.008307
      f-3     :     0.007155
 34 C s       :     2.753452  s :     2.753452
      pz      :     1.004788  p :     3.000615
      px      :     0.999199
      py      :     0.996628
      dz2     :     0.077218  d :     0.445108
      dxz     :     0.116429
      dyz     :     0.069732
      dx2y2   :     0.114962
      dxy     :     0.066766
      f0      :     0.006352  f :     0.051900
      f+1     :     0.008998
      f-1     :     0.005844
      f+2     :     0.007301
      f-2     :     0.008344
      f+3     :     0.005822
      f-3     :     0.009240
 35 H s       :     0.808999  s :     0.808999
      pz      :     0.033380  p :     0.065354
      px      :     0.014240
      py      :     0.017734
 36 H s       :     0.812131  s :     0.812131
      pz      :     0.015018  p :     0.063971
      px      :     0.020658
      py      :     0.028294
 37 H s       :     0.809761  s :     0.809761
      pz      :     0.016885  p :     0.060024
      px      :     0.027080
      py      :     0.016059
 38 H s       :     0.807200  s :     0.807200
      pz      :     0.019112  p :     0.060171
      px      :     0.014238
      py      :     0.026820
 39 H s       :     0.815585  s :     0.815585
      pz      :     0.031151  p :     0.055301
      px      :     0.011847
      py      :     0.012304
 40 H s       :     0.815195  s :     0.815195
      pz      :     0.013450  p :     0.062641
      px      :     0.013723
      py      :     0.035468
 41 H s       :     0.803319  s :     0.803319
      pz      :     0.033042  p :     0.064862
      px      :     0.015216
      py      :     0.016604
 42 H s       :     0.811327  s :     0.811327
      pz      :     0.013656  p :     0.063157
      px      :     0.024886
      py      :     0.024615
 43 H s       :     0.810354  s :     0.810354
      pz      :     0.014934  p :     0.063910
      px      :     0.013667
      py      :     0.035308
 44 H s       :     0.802518  s :     0.802518
      pz      :     0.025633  p :     0.062360
      px      :     0.022436
      py      :     0.014291
 45 C s       :     2.753146  s :     2.753146
      pz      :     1.009440  p :     3.011223
      px      :     1.022526
      py      :     0.979257
      dz2     :     0.097789  d :     0.430295
      dxz     :     0.077928
      dyz     :     0.101317
      dx2y2   :     0.063120
      dxy     :     0.090141
      f0      :     0.008337  f :     0.048764
      f+1     :     0.006991
      f-1     :     0.010440
      f+2     :     0.005274
      f-2     :     0.005728
      f+3     :     0.004424
      f-3     :     0.007570
 46 C s       :     2.779838  s :     2.779838
      pz      :     1.006624  p :     2.997303
      px      :     1.011538
      py      :     0.979141
      dz2     :     0.097719  d :     0.401916
      dxz     :     0.039968
      dyz     :     0.091650
      dx2y2   :     0.107360
      dxy     :     0.065219
      f0      :     0.004968  f :     0.043317
      f+1     :     0.005749
      f-1     :     0.007205
      f+2     :     0.007004
      f-2     :     0.005949
      f+3     :     0.007985
      f-3     :     0.004456
 47 C s       :     2.778310  s :     2.778310
      pz      :     1.002866  p :     2.991010
      px      :     0.995948
      py      :     0.992196
      dz2     :     0.095167  d :     0.438326
      dxz     :     0.084522
      dyz     :     0.104138
      dx2y2   :     0.047232
      dxy     :     0.107265
      f0      :     0.010162  f :     0.048866
      f+1     :     0.004475
      f-1     :     0.007518
      f+2     :     0.009180
      f-2     :     0.007897
      f+3     :     0.003478
      f-3     :     0.006156
 48 C s       :     2.765454  s :     2.765454
      pz      :     1.001641  p :     3.008510
      px      :     1.024038
      py      :     0.982831
      dz2     :     0.080773  d :     0.426021
      dxz     :     0.089111
      dyz     :     0.099479
      dx2y2   :     0.092592
      dxy     :     0.064067
      f0      :     0.006525  f :     0.046954
      f+1     :     0.004850
      f-1     :     0.009595
      f+2     :     0.006641
      f-2     :     0.007643
      f+3     :     0.007700
      f-3     :     0.004000
 49 C s       :     2.762740  s :     2.762740
      pz      :     1.011536  p :     3.008527
      px      :     1.014458
      py      :     0.982534
      dz2     :     0.092023  d :     0.416186
      dxz     :     0.084081
      dyz     :     0.100974
      dx2y2   :     0.056987
      dxy     :     0.082121
      f0      :     0.008100  f :     0.047258
      f+1     :     0.006463
      f-1     :     0.009485
      f+2     :     0.006907
      f-2     :     0.006359
      f+3     :     0.003591
      f-3     :     0.006352
 50 H s       :     0.809644  s :     0.809644
      pz      :     0.018877  p :     0.076705
      px      :     0.035010
      py      :     0.022817
 51 H s       :     0.812840  s :     0.812840
      pz      :     0.024196  p :     0.065921
      px      :     0.022782
      py      :     0.018943
 52 H s       :     0.818263  s :     0.818263
      pz      :     0.034728  p :     0.069562
      px      :     0.016936
      py      :     0.017898
 53 H s       :     0.812763  s :     0.812763
      pz      :     0.014287  p :     0.064177
      px      :     0.035816
      py      :     0.014074
 54 H s       :     0.816688  s :     0.816688
      pz      :     0.014918  p :     0.061357
      px      :     0.027998
      py      :     0.018442
 55 H s       :     0.811175  s :     0.811175
      pz      :     0.014597  p :     0.055734
      px      :     0.021874
      py      :     0.019263
 56 H s       :     0.814028  s :     0.814028
      pz      :     0.018713  p :     0.069367
      px      :     0.034867
      py      :     0.015787
 57 H s       :     0.811816  s :     0.811816
      pz      :     0.028453  p :     0.067500
      px      :     0.022881
      py      :     0.016166
 58 H s       :     0.809832  s :     0.809832
      pz      :     0.014113  p :     0.066704
      px      :     0.033691
      py      :     0.018900
 59 H s       :     0.813657  s :     0.813657
      pz      :     0.024107  p :     0.072990
      px      :     0.027919
      py      :     0.020964
 60 C s       :     2.779121  s :     2.779121
      pz      :     0.997614  p :     2.991605
      px      :     1.002137
      py      :     0.991853
      dz2     :     0.059724  d :     0.416643
      dxz     :     0.104281
      dyz     :     0.095502
      dx2y2   :     0.081994
      dxy     :     0.075142
      f0      :     0.006316  f :     0.046069
      f+1     :     0.003964
      f-1     :     0.009737
      f+2     :     0.008036
      f-2     :     0.006475
      f+3     :     0.005188
      f-3     :     0.006353
 61 C s       :     2.751915  s :     2.751915
      pz      :     1.007589  p :     2.993947
      px      :     0.994170
      py      :     0.992189
      dz2     :     0.107492  d :     0.465014
      dxz     :     0.095130
      dyz     :     0.108994
      dx2y2   :     0.043130
      dxy     :     0.110268
      f0      :     0.012163  f :     0.053481
      f+1     :     0.005129
      f-1     :     0.008242
      f+2     :     0.010552
      f-2     :     0.007491
      f+3     :     0.003616
      f-3     :     0.006288
 62 C s       :     2.757276  s :     2.757276
      pz      :     1.006971  p :     3.000572
      px      :     1.001053
      py      :     0.992548
      dz2     :     0.107783  d :     0.449198
      dxz     :     0.067181
      dyz     :     0.095515
      dx2y2   :     0.106006
      dxy     :     0.072713
      f0      :     0.007105  f :     0.051979
      f+1     :     0.008141
      f-1     :     0.007741
      f+2     :     0.006967
      f-2     :     0.008133
      f+3     :     0.008935
      f-3     :     0.004956
 63 C s       :     2.759684  s :     2.759684
      pz      :     0.996096  p :     3.016623
      px      :     1.031158
      py      :     0.989370
      dz2     :     0.096380  d :     0.420052
      dxz     :     0.069315
      dyz     :     0.092438
      dx2y2   :     0.063823
      dxy     :     0.098096
      f0      :     0.006722  f :     0.045732
      f+1     :     0.006218
      f-1     :     0.008615
      f+2     :     0.006364
      f-2     :     0.004944
      f+3     :     0.004773
      f-3     :     0.008095
 64 C s       :     2.776396  s :     2.776396
      pz      :     0.994475  p :     3.000415
      px      :     1.010157
      py      :     0.995782
      dz2     :     0.082349  d :     0.411372
      dxz     :     0.069346
      dyz     :     0.115437
      dx2y2   :     0.100907
      dxy     :     0.043332
      f0      :     0.008429  f :     0.044806
      f+1     :     0.005068
      f-1     :     0.007685
      f+2     :     0.006268
      f-2     :     0.006946
      f+3     :     0.006166
      f-3     :     0.004243
 65 H s       :     0.812037  s :     0.812037
      pz      :     0.023034  p :     0.061021
      px      :     0.025343
      py      :     0.012645
 66 H s       :     0.811387  s :     0.811387
      pz      :     0.016017  p :     0.063537
      px      :     0.030017
      py      :     0.017503
 67 H s       :     0.802934  s :     0.802934
      pz      :     0.016724  p :     0.060426
      px      :     0.025231
      py      :     0.018471
 68 H s       :     0.809528  s :     0.809528
      pz      :     0.017384  p :     0.067565
      px      :     0.027094
      py      :     0.023086
 69 H s       :     0.805622  s :     0.805622
      pz      :     0.027449  p :     0.060622
      px      :     0.018185
      py      :     0.014988
 70 H s       :     0.810462  s :     0.810462
      pz      :     0.014603  p :     0.067428
      px      :     0.037642
      py      :     0.015183
 71 H s       :     0.812936  s :     0.812936
      pz      :     0.029936  p :     0.069236
      px      :     0.020572
      py      :     0.018728
 72 H s       :     0.815890  s :     0.815890
      pz      :     0.019124  p :     0.076728
      px      :     0.032273
      py      :     0.025331
 73 H s       :     0.807548  s :     0.807548
      pz      :     0.016023  p :     0.063385
      px      :     0.034039
      py      :     0.013324
 74 H s       :     0.814909  s :     0.814909
      pz      :     0.022424  p :     0.065618
      px      :     0.015037
      py      :     0.028157
 75 C s       :     2.793545  s :     2.793545
      pz      :     1.014386  p :     3.004665
      px      :     0.992955
      py      :     0.997323
      dz2     :     0.064587  d :     0.402641
      dxz     :     0.088292
      dyz     :     0.063733
      dx2y2   :     0.082903
      dxy     :     0.103126
      f0      :     0.005001  f :     0.043073
      f+1     :     0.004508
      f-1     :     0.005105
      f+2     :     0.003948
      f-2     :     0.007137
      f+3     :     0.008392
      f-3     :     0.008982
 76 C s       :     2.798671  s :     2.798671
      pz      :     1.008208  p :     2.994906
      px      :     0.996271
      py      :     0.990427
      dz2     :     0.068698  d :     0.413762
      dxz     :     0.065625
      dyz     :     0.079182
      dx2y2   :     0.103504
      dxy     :     0.096754
      f0      :     0.005749  f :     0.043070
      f+1     :     0.004516
      f-1     :     0.003141
      f+2     :     0.006404
      f-2     :     0.006410
      f+3     :     0.009493
      f-3     :     0.007356
 77 C s       :     2.786591  s :     2.786591
      pz      :     1.017175  p :     3.012139
      px      :     0.990340
      py      :     1.004624
      dz2     :     0.043190  d :     0.413200
      dxz     :     0.093911
      dyz     :     0.084311
      dx2y2   :     0.094414
      dxy     :     0.097374
      f0      :     0.003465  f :     0.043900
      f+1     :     0.004350
      f-1     :     0.007769
      f+2     :     0.005444
      f-2     :     0.005311
      f+3     :     0.009534
      f-3     :     0.008028
 78 C s       :     2.778738  s :     2.778738
      pz      :     1.018909  p :     3.006668
      px      :     0.983302
      py      :     1.004458
      dz2     :     0.064805  d :     0.408152
      dxz     :     0.071913
      dyz     :     0.077565
      dx2y2   :     0.101353
      dxy     :     0.092516
      f0      :     0.005195  f :     0.044103
      f+1     :     0.004464
      f-1     :     0.003805
      f+2     :     0.007276
      f-2     :     0.005908
      f+3     :     0.008587
      f-3     :     0.008867
 79 C s       :     2.778529  s :     2.778529
      pz      :     1.030488  p :     3.006020
      px      :     0.983074
      py      :     0.992458
      dz2     :     0.058205  d :     0.395230
      dxz     :     0.073739
      dyz     :     0.076526
      dx2y2   :     0.102750
      dxy     :     0.084010
      f0      :     0.004400  f :     0.041825
      f+1     :     0.005863
      f-1     :     0.004423
      f+2     :     0.007033
      f-2     :     0.004360
      f+3     :     0.006769
      f-3     :     0.008978
 80 H s       :     0.814141  s :     0.814141
      pz      :     0.033170  p :     0.061940
      px      :     0.015962
      py      :     0.012808
 81 H s       :     0.816633  s :     0.816633
      pz      :     0.018517  p :     0.059218
      px      :     0.024255
      py      :     0.016446
 82 H s       :     0.816146  s :     0.816146
      pz      :     0.018700  p :     0.056971
      px      :     0.011904
      py      :     0.026367
 83 H s       :     0.809937  s :     0.809937
      pz      :     0.033941  p :     0.060720
      px      :     0.012290
      py      :     0.014489
 84 H s       :     0.807215  s :     0.807215
      pz      :     0.028095  p :     0.062167
      px      :     0.015490
      py      :     0.018582
 85 H s       :     0.817950  s :     0.817950
      pz      :     0.024566  p :     0.063184
      px      :     0.026013
      py      :     0.012605
 86 H s       :     0.810616  s :     0.810616
      pz      :     0.034073  p :     0.063757
      px      :     0.015991
      py      :     0.013693
 87 H s       :     0.815587  s :     0.815587
      pz      :     0.022599  p :     0.067610
      px      :     0.018006
      py      :     0.027005
 88 H s       :     0.816763  s :     0.816763
      pz      :     0.035773  p :     0.073832
      px      :     0.020029
      py      :     0.018029
 89 H s       :     0.811944  s :     0.811944
      pz      :     0.022750  p :     0.066536
      px      :     0.015398
      py      :     0.028388


                      *****************************
                      * 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      6.1963     6.0000    -0.1963     4.0073     3.6818     0.3255
  1 C      6.1688     6.0000    -0.1688     3.9869     3.6632     0.3237
  2 C      6.1327     6.0000    -0.1327     3.9664     3.6384     0.3281
  3 C      6.1871     6.0000    -0.1871     4.0076     3.6813     0.3263
  4 C      6.1592     6.0000    -0.1592     3.9911     3.6712     0.3199
  5 H      0.9151     1.0000     0.0849     0.9882     0.9357     0.0525
  6 H      0.9036     1.0000     0.0964     0.9823     0.9310     0.0513
  7 H      0.9164     1.0000     0.0836     0.9784     0.9228     0.0556
  8 H      0.9136     1.0000     0.0864     0.9834     0.9304     0.0530
  9 H      0.9757     1.0000     0.0243     1.0091     0.9479     0.0613
 10 H      0.9020     1.0000     0.0980     0.9831     0.9297     0.0535
 11 H      0.9106     1.0000     0.0894     0.9819     0.9303     0.0516
 12 H      0.9053     1.0000     0.0947     0.9845     0.9301     0.0543
 13 H      0.9110     1.0000     0.0890     0.9877     0.9363     0.0513
 14 H      0.9082     1.0000     0.0918     0.9880     0.9379     0.0500
 15 C      6.1577     6.0000    -0.1577     4.0008     3.6843     0.3164
 16 C      6.2216     6.0000    -0.2216     3.9801     3.6527     0.3274
 17 C      6.1654     6.0000    -0.1654     3.9940     3.6660     0.3280
 18 C      6.1685     6.0000    -0.1685     4.0215     3.6993     0.3222
 19 C      6.1579     6.0000    -0.1579     3.9796     3.6644     0.3152
 20 H      0.9226     1.0000     0.0774     0.9864     0.9357     0.0508
 21 H      0.9063     1.0000     0.0937     0.9864     0.9358     0.0506
 22 H      0.9088     1.0000     0.0912     0.9791     0.9249     0.0542
 23 H      0.9149     1.0000     0.0851     0.9774     0.9248     0.0526
 24 H      0.9198     1.0000     0.0802     0.9819     0.9286     0.0533
 25 H      0.8998     1.0000     0.1002     0.9818     0.9291     0.0527
 26 H      0.9050     1.0000     0.0950     0.9895     0.9393     0.0502
 27 H      0.9071     1.0000     0.0929     0.9832     0.9318     0.0514
 28 H      0.9270     1.0000     0.0730     0.9930     0.9404     0.0526
 29 H      0.9160     1.0000     0.0840     0.9837     0.9336     0.0501
 30 C      6.1986     6.0000    -0.1986     3.9859     3.6611     0.3248
 31 C      6.1516     6.0000    -0.1516     3.9849     3.6714     0.3136
 32 C      6.2039     6.0000    -0.2039     3.9825     3.6536     0.3289
 33 C      6.1644     6.0000    -0.1644     4.0114     3.6900     0.3214
 34 C      6.1168     6.0000    -0.1168     4.0178     3.7032     0.3146
 35 H      0.9106     1.0000     0.0894     0.9801     0.9280     0.0522
 36 H      0.9459     1.0000     0.0541     1.0066     0.9501     0.0565
 37 H      0.9201     1.0000     0.0799     0.9831     0.9287     0.0545
 38 H      0.9055     1.0000     0.0945     0.9828     0.9306     0.0522
 39 H      0.9155     1.0000     0.0845     0.9777     0.9213     0.0564
 40 H      0.9051     1.0000     0.0949     0.9796     0.9272     0.0524
 41 H      0.9147     1.0000     0.0853     0.9811     0.9279     0.0532
 42 H      0.9052     1.0000     0.0948     0.9785     0.9273     0.0512
 43 H      0.9178     1.0000     0.0822     0.9951     0.9436     0.0515
 44 H      0.9167     1.0000     0.0833     0.9866     0.9345     0.0521
 45 C      6.1444     6.0000    -0.1444     3.9849     3.6722     0.3127
 46 C      6.1800     6.0000    -0.1800     4.0222     3.7008     0.3214
 47 C      6.1702     6.0000    -0.1702     3.9999     3.6781     0.3218
 48 C      6.1854     6.0000    -0.1854     3.9843     3.6603     0.3239
 49 C      6.1593     6.0000    -0.1593     4.0054     3.6854     0.3201
 50 H      0.9321     1.0000     0.0679     0.9949     0.9453     0.0496
 51 H      0.9041     1.0000     0.0959     0.9832     0.9330     0.0501
 52 H      0.9038     1.0000     0.0962     0.9901     0.9409     0.0492
 53 H      0.9185     1.0000     0.0815     0.9832     0.9305     0.0526
 54 H      0.9058     1.0000     0.0942     0.9812     0.9293     0.0519
 55 H      0.9273     1.0000     0.0727     0.9846     0.9283     0.0562
 56 H      0.9120     1.0000     0.0880     0.9852     0.9350     0.0503
 57 H      0.9082     1.0000     0.0918     0.9828     0.9314     0.0514
 58 H      0.9060     1.0000     0.0940     0.9869     0.9372     0.0497
 59 H      0.9415     1.0000     0.0585     0.9957     0.9426     0.0531
 60 C      6.1582     6.0000    -0.1582     4.0318     3.7112     0.3206
 61 C      6.0916     6.0000    -0.0916     3.9673     3.6543     0.3131
 62 C      6.2062     6.0000    -0.2062     3.9787     3.6512     0.3275
 63 C      6.1905     6.0000    -0.1905     3.9821     3.6545     0.3276
 64 C      6.1689     6.0000    -0.1689     4.0168     3.6941     0.3227
 65 H      0.9154     1.0000     0.0846     0.9861     0.9333     0.0528
 66 H      0.9074     1.0000     0.0926     0.9875     0.9362     0.0513
 67 H      0.9677     1.0000     0.0323     1.0080     0.9509     0.0571
 68 H      0.9150     1.0000     0.0850     0.9885     0.9384     0.0501
 69 H      0.9383     1.0000     0.0617     0.9830     0.9267     0.0563
 70 H      0.9067     1.0000     0.0933     0.9778     0.9282     0.0496
 71 H      0.9189     1.0000     0.0811     0.9920     0.9404     0.0516
 72 H      0.9087     1.0000     0.0913     0.9864     0.9384     0.0480
 73 H      0.9119     1.0000     0.0881     0.9852     0.9320     0.0531
 74 H      0.8983     1.0000     0.1017     0.9865     0.9365     0.0500
 75 C      6.2046     6.0000    -0.2046     4.0330     3.7047     0.3283
 76 C      6.1758     6.0000    -0.1758     3.9719     3.6355     0.3364
 77 C      6.1866     6.0000    -0.1866     3.9577     3.6259     0.3317
 78 C      6.1538     6.0000    -0.1538     3.9983     3.6732     0.3251
 79 C      6.1364     6.0000    -0.1364     4.0121     3.6945     0.3176
 80 H      0.9077     1.0000     0.0923     0.9828     0.9296     0.0532
 81 H      0.9007     1.0000     0.0993     0.9833     0.9299     0.0535
 82 H      0.9166     1.0000     0.0834     0.9766     0.9200     0.0566
 83 H      0.9287     1.0000     0.0713     0.9984     0.9429     0.0554
 84 H      0.9333     1.0000     0.0667     0.9979     0.9406     0.0573
 85 H      0.8949     1.0000     0.1051     0.9774     0.9248     0.0525
 86 H      0.9268     1.0000     0.0732     0.9895     0.9348     0.0548
 87 H      0.9128     1.0000     0.0872     0.9899     0.9389     0.0510
 88 H      0.9079     1.0000     0.0921     0.9882     0.9392     0.0490
 89 H      0.9145     1.0000     0.0855     0.9878     0.9361     0.0517

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9025 B(  0-C ,  4-C ) :   0.9006 B(  0-C ,  5-H ) :   0.9571 
B(  0-C ,  6-H ) :   0.9441 B(  1-C ,  2-C ) :   0.9034 B(  1-C ,  7-H ) :   0.9428 
B(  1-C ,  8-H ) :   0.9527 B(  2-C ,  3-C ) :   0.8951 B(  2-C ,  9-H ) :   0.9521 
B(  2-C , 10-H ) :   0.9411 B(  3-C ,  4-C ) :   0.9045 B(  3-C , 11-H ) :   0.9567 
B(  3-C , 12-H ) :   0.9407 B(  4-C , 13-H ) :   0.9533 B(  4-C , 14-H ) :   0.9515 
B( 15-C , 16-C ) :   0.9061 B( 15-C , 19-C ) :   0.9027 B( 15-C , 20-H ) :   0.9647 
B( 15-C , 21-H ) :   0.9452 B( 16-C , 17-C ) :   0.8851 B( 16-C , 22-H ) :   0.9471 
B( 16-C , 23-H ) :   0.9558 B( 17-C , 18-C ) :   0.9098 B( 17-C , 24-H ) :   0.9581 
B( 17-C , 25-H ) :   0.9462 B( 18-C , 19-C ) :   0.9058 B( 18-C , 26-H ) :   0.9519 
B( 18-C , 27-H ) :   0.9420 B( 19-C , 28-H ) :   0.9541 B( 19-C , 29-H ) :   0.9546 
B( 30-C , 31-C ) :   0.9018 B( 30-C , 34-C ) :   0.8975 B( 30-C , 35-H ) :   0.9480 
B( 30-C , 36-H ) :   0.9540 B( 31-C , 32-C ) :   0.9118 B( 31-C , 37-H ) :   0.9460 
B( 31-C , 38-H ) :   0.9506 B( 32-C , 33-C ) :   0.8855 B( 32-C , 39-H ) :   0.9513 
B( 32-C , 40-H ) :   0.9527 B( 33-C , 34-C ) :   0.9361 B( 33-C , 41-H ) :   0.9545 
B( 33-C , 42-H ) :   0.9461 B( 34-C , 43-H ) :   0.9611 B( 34-C , 44-H ) :   0.9464 
B( 45-C , 46-C ) :   0.8968 B( 45-C , 49-C ) :   0.9105 B( 45-C , 50-H ) :   0.9650 
B( 45-C , 51-H ) :   0.9453 B( 46-C , 47-C ) :   0.9213 B( 46-C , 52-H ) :   0.9492 
B( 46-C , 53-H ) :   0.9566 B( 47-C , 48-C ) :   0.9066 B( 47-C , 54-H ) :   0.9449 
B( 47-C , 55-H ) :   0.9499 B( 48-C , 49-C ) :   0.8880 B( 48-C , 56-H ) :   0.9539 
B( 48-C , 57-H ) :   0.9612 B( 49-C , 58-H ) :   0.9452 B( 49-C , 59-H ) :   0.9636 
B( 60-C , 61-C ) :   0.9074 B( 60-C , 64-C ) :   0.9229 B( 60-C , 65-H ) :   0.9513 
B( 60-C , 66-H ) :   0.9511 B( 61-C , 62-C ) :   0.8929 B( 61-C , 67-H ) :   0.9576 
B( 61-C , 68-H ) :   0.9524 B( 62-C , 63-C ) :   0.8921 B( 62-C , 69-H ) :   0.9542 
B( 62-C , 70-H ) :   0.9511 B( 63-C , 64-C ) :   0.8889 B( 63-C , 71-H ) :   0.9628 
B( 63-C , 72-H ) :   0.9626 B( 64-C , 73-H ) :   0.9612 B( 64-C , 74-H ) :   0.9474 
B( 75-C , 76-C ) :   0.9035 B( 75-C , 79-C ) :   0.9147 B( 75-C , 80-H ) :   0.9528 
B( 75-C , 81-H ) :   0.9475 B( 76-C , 77-C ) :   0.8821 B( 76-C , 82-H ) :   0.9457 
B( 76-C , 83-H ) :   0.9509 B( 77-C , 78-C ) :   0.8963 B( 77-C , 84-H ) :   0.9581 
B( 77-C , 85-H ) :   0.9421 B( 78-C , 79-C ) :   0.9126 B( 78-C , 86-H ) :   0.9527 
B( 78-C , 87-H ) :   0.9527 B( 79-C , 88-H ) :   0.9579 B( 79-C , 89-H ) :   0.9581 



                *******************************************
                * 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 :   -0.241508
   1 C :   -0.211967
   2 C :   -0.194095
   3 C :   -0.232984
   4 C :   -0.212789
   5 H :    0.109584
   6 H :    0.119132
   7 H :    0.108410
   8 H :    0.109089
   9 H :    0.061611
  10 H :    0.120964
  11 H :    0.113733
  12 H :    0.117213
  13 H :    0.113507
  14 H :    0.115648
  15 C :   -0.208037
  16 C :   -0.267686
  17 C :   -0.215512
  18 C :   -0.213290
  19 C :   -0.215260
  20 H :    0.104051
  21 H :    0.117915
  22 H :    0.116569
  23 H :    0.110575
  24 H :    0.109511
  25 H :    0.118320
  26 H :    0.118840
  27 H :    0.113450
  28 H :    0.102452
  29 H :    0.110300
  30 C :   -0.251331
  31 C :   -0.193743
  32 C :   -0.255197
  33 C :   -0.209970
  34 C :   -0.187241
  35 H :    0.116208
  36 H :    0.084420
  37 H :    0.103819
  38 H :    0.119565
  39 H :    0.112028
  40 H :    0.120761
  41 H :    0.110176
  42 H :    0.114609
  43 H :    0.115315
  44 H :    0.108219
  45 C :   -0.203278
  46 C :   -0.227507
  47 C :   -0.211762
  48 C :   -0.239735
  49 C :   -0.222139
  50 H :    0.102222
  51 H :    0.119408
  52 H :    0.118592
  53 H :    0.108405
  54 H :    0.115742
  55 H :    0.100218
  56 H :    0.114175
  57 H :    0.119268
  58 H :    0.116272
  59 H :    0.090826
  60 C :   -0.204033
  61 C :   -0.150789
  62 C :   -0.256869
  63 C :   -0.259595
  64 C :   -0.212904
  65 H :    0.106934
  66 H :    0.115851
  67 H :    0.063619
  68 H :    0.111180
  69 H :    0.091075
  70 H :    0.118125
  71 H :    0.116761
  72 H :    0.117964
  73 H :    0.113660
  74 H :    0.123680
  75 C :   -0.242530
  76 C :   -0.228616
  77 C :   -0.238588
  78 C :   -0.207732
  79 C :   -0.191214
  80 H :    0.115598
  81 H :    0.121681
  82 H :    0.107032
  83 H :    0.102044
  84 H :    0.095231
  85 H :    0.128217
  86 H :    0.099719
  87 H :    0.112172
  88 H :    0.115798
  89 H :    0.110437
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.253550
   1 C :   -0.285448
   2 C :   -0.282756
   3 C :   -0.259612
   4 C :   -0.249706
   5 H :    0.132658
   6 H :    0.126579
   7 H :    0.142828
   8 H :    0.135852
   9 H :    0.144116
  10 H :    0.135068
  11 H :    0.128849
  12 H :    0.136526
  13 H :    0.130411
  14 H :    0.123717
  15 C :   -0.262291
  16 C :   -0.290143
  17 C :   -0.265020
  18 C :   -0.246601
  19 C :   -0.274621
  20 H :    0.130721
  21 H :    0.129080
  22 H :    0.133377
  23 H :    0.131846
  24 H :    0.134134
  25 H :    0.137945
  26 H :    0.128892
  27 H :    0.134484
  28 H :    0.133554
  29 H :    0.129769
  30 C :   -0.283273
  31 C :   -0.283259
  32 C :   -0.288377
  33 C :   -0.273239
  34 C :   -0.271157
  35 H :    0.135652
  36 H :    0.133199
  37 H :    0.140923
  38 H :    0.143106
  39 H :    0.140847
  40 H :    0.132206
  41 H :    0.141078
  42 H :    0.134522
  43 H :    0.135087
  44 H :    0.145841
  45 C :   -0.262246
  46 C :   -0.241469
  47 C :   -0.276050
  48 C :   -0.266477
  49 C :   -0.254052
  50 H :    0.122135
  51 H :    0.131184
  52 H :    0.121213
  53 H :    0.132963
  54 H :    0.131835
  55 H :    0.145528
  56 H :    0.126397
  57 H :    0.130120
  58 H :    0.132992
  59 H :    0.121290
  60 C :   -0.252149
  61 C :   -0.283609
  62 C :   -0.278614
  63 C :   -0.261610
  64 C :   -0.252218
  65 H :    0.137490
  66 H :    0.134994
  67 H :    0.147646
  68 H :    0.132478
  69 H :    0.144092
  70 H :    0.131187
  71 H :    0.127184
  72 H :    0.116022
  73 H :    0.139592
  74 H :    0.129172
  75 C :   -0.263664
  76 C :   -0.270149
  77 C :   -0.276359
  78 C :   -0.257269
  79 C :   -0.240374
  80 H :    0.134125
  81 H :    0.134959
  82 H :    0.138009
  83 H :    0.140123
  84 H :    0.140254
  85 H :    0.128687
  86 H :    0.135362
  87 H :    0.126175
  88 H :    0.117846
  89 H :    0.131437

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.797386  s :     2.797386
      pz      :     0.989413  p :     3.029934
      px      :     0.999570
      py      :     1.040951
      dz2     :     0.100642  d :     0.384085
      dxz     :     0.094314
      dyz     :     0.058362
      dx2y2   :     0.030325
      dxy     :     0.100441
      f0      :     0.006590  f :     0.042145
      f+1     :     0.007523
      f-1     :     0.007213
      f+2     :     0.008262
      f-2     :     0.005738
      f+3     :     0.005027
      f-3     :     0.001791
  1 C s       :     2.788738  s :     2.788738
      pz      :     0.996482  p :     3.019646
      px      :     1.009836
      py      :     1.013328
      dz2     :     0.064254  d :     0.429633
      dxz     :     0.107626
      dyz     :     0.090795
      dx2y2   :     0.088133
      dxy     :     0.078825
      f0      :     0.008961  f :     0.047431
      f+1     :     0.009228
      f-1     :     0.002295
      f+2     :     0.007446
      f-2     :     0.005833
      f+3     :     0.004714
      f-3     :     0.008953
  2 C s       :     2.798054  s :     2.798054
      pz      :     0.988554  p :     3.024338
      px      :     1.014880
      py      :     1.020903
      dz2     :     0.090907  d :     0.415096
      dxz     :     0.105427
      dyz     :     0.074514
      dx2y2   :     0.056867
      dxy     :     0.087381
      f0      :     0.007963  f :     0.045269
      f+1     :     0.009505
      f-1     :     0.005646
      f+2     :     0.005075
      f-2     :     0.006059
      f+3     :     0.005532
      f-3     :     0.005489
  3 C s       :     2.799426  s :     2.799426
      pz      :     0.991116  p :     3.025828
      px      :     0.996782
      py      :     1.037930
      dz2     :     0.094680  d :     0.392071
      dxz     :     0.092376
      dyz     :     0.067120
      dx2y2   :     0.046255
      dxy     :     0.091640
      f0      :     0.006896  f :     0.042287
      f+1     :     0.009818
      f-1     :     0.005901
      f+2     :     0.005309
      f-2     :     0.005066
      f+3     :     0.005399
      f-3     :     0.003899
  4 C s       :     2.790122  s :     2.790122
      pz      :     0.996443  p :     3.033810
      px      :     0.991286
      py      :     1.046080
      dz2     :     0.061326  d :     0.384071
      dxz     :     0.091974
      dyz     :     0.090621
      dx2y2   :     0.080736
      dxy     :     0.059414
      f0      :     0.007206  f :     0.041703
      f+1     :     0.008913
      f-1     :     0.002860
      f+2     :     0.006666
      f-2     :     0.004615
      f+3     :     0.003969
      f-3     :     0.007474
  5 H s       :     0.801009  s :     0.801009
      pz      :     0.015759  p :     0.066334
      px      :     0.022389
      py      :     0.028186
  6 H s       :     0.807886  s :     0.807886
      pz      :     0.013882  p :     0.065535
      px      :     0.021558
      py      :     0.030094
  7 H s       :     0.798633  s :     0.798633
      pz      :     0.018952  p :     0.058539
      px      :     0.013020
      py      :     0.026568
  8 H s       :     0.802362  s :     0.802362
      pz      :     0.018212  p :     0.061785
      px      :     0.014713
      py      :     0.028860
  9 H s       :     0.800222  s :     0.800222
      pz      :     0.012531  p :     0.055662
      px      :     0.014039
      py      :     0.029092
 10 H s       :     0.803631  s :     0.803631
      pz      :     0.020178  p :     0.061301
      px      :     0.018470
      py      :     0.022652
 11 H s       :     0.803732  s :     0.803732
      pz      :     0.017636  p :     0.067419
      px      :     0.018549
      py      :     0.031234
 12 H s       :     0.804079  s :     0.804079
      pz      :     0.013336  p :     0.059394
      px      :     0.021016
      py      :     0.025041
 13 H s       :     0.803056  s :     0.803056
      pz      :     0.024752  p :     0.066534
      px      :     0.014441
      py      :     0.027340
 14 H s       :     0.805143  s :     0.805143
      pz      :     0.021228  p :     0.071140
      px      :     0.016550
      py      :     0.033363
 15 C s       :     2.768081  s :     2.768081
      pz      :     1.003686  p :     3.025508
      px      :     0.993288
      py      :     1.028534
      dz2     :     0.069868  d :     0.420987
      dxz     :     0.096509
      dyz     :     0.101380
      dx2y2   :     0.075109
      dxy     :     0.078121
      f0      :     0.008294  f :     0.047715
      f+1     :     0.007652
      f-1     :     0.004931
      f+2     :     0.009121
      f-2     :     0.006048
      f+3     :     0.005418
      f-3     :     0.006250
 16 C s       :     2.777261  s :     2.777261
      pz      :     1.010215  p :     3.025246
      px      :     0.991739
      py      :     1.023292
      dz2     :     0.099898  d :     0.439018
      dxz     :     0.108197
      dyz     :     0.074650
      dx2y2   :     0.067786
      dxy     :     0.088486
      f0      :     0.007557  f :     0.048618
      f+1     :     0.009573
      f-1     :     0.006580
      f+2     :     0.006592
      f-2     :     0.007237
      f+3     :     0.006181
      f-3     :     0.004898
 17 C s       :     2.788167  s :     2.788167
      pz      :     1.016383  p :     3.027572
      px      :     0.985696
      py      :     1.025493
      dz2     :     0.089047  d :     0.403630
      dxz     :     0.084980
      dyz     :     0.086975
      dx2y2   :     0.054272
      dxy     :     0.088357
      f0      :     0.008693  f :     0.045650
      f+1     :     0.009040
      f-1     :     0.004976
      f+2     :     0.008647
      f-2     :     0.004984
      f+3     :     0.005103
      f-3     :     0.004208
 18 C s       :     2.784617  s :     2.784617
      pz      :     1.014559  p :     3.026260
      px      :     0.987754
      py      :     1.023947
      dz2     :     0.101129  d :     0.391173
      dxz     :     0.079023
      dyz     :     0.043920
      dx2y2   :     0.102261
      dxy     :     0.064840
      f0      :     0.004366  f :     0.044550
      f+1     :     0.007316
      f-1     :     0.006633
      f+2     :     0.006795
      f-2     :     0.007346
      f+3     :     0.004522
      f-3     :     0.007573
 19 C s       :     2.761338  s :     2.761338
      pz      :     1.005853  p :     3.029435
      px      :     1.002348
      py      :     1.021234
      dz2     :     0.099616  d :     0.434570
      dxz     :     0.098562
      dyz     :     0.089084
      dx2y2   :     0.047074
      dxy     :     0.100235
      f0      :     0.010553  f :     0.049278
      f+1     :     0.008152
      f-1     :     0.004939
      f+2     :     0.009254
      f-2     :     0.006561
      f+3     :     0.005804
      f-3     :     0.004014
 20 H s       :     0.799441  s :     0.799441
      pz      :     0.025699  p :     0.069837
      px      :     0.016314
      py      :     0.027825
 21 H s       :     0.803876  s :     0.803876
      pz      :     0.018619  p :     0.067044
      px      :     0.018113
      py      :     0.030312
 22 H s       :     0.806512  s :     0.806512
      pz      :     0.012630  p :     0.060111
      px      :     0.017353
      py      :     0.030128
 23 H s       :     0.802718  s :     0.802718
      pz      :     0.026424  p :     0.065436
      px      :     0.018588
      py      :     0.020424
 24 H s       :     0.799048  s :     0.799048
      pz      :     0.022123  p :     0.066818
      px      :     0.016167
      py      :     0.028528
 25 H s       :     0.799788  s :     0.799788
      pz      :     0.014828  p :     0.062267
      px      :     0.025866
      py      :     0.021573
 26 H s       :     0.802258  s :     0.802258
      pz      :     0.034470  p :     0.068850
      px      :     0.015414
      py      :     0.018966
 27 H s       :     0.801649  s :     0.801649
      pz      :     0.013405  p :     0.063867
      px      :     0.014033
      py      :     0.036429
 28 H s       :     0.798495  s :     0.798495
      pz      :     0.019373  p :     0.067951
      px      :     0.019756
      py      :     0.028822
 29 H s       :     0.801131  s :     0.801131
      pz      :     0.017518  p :     0.069100
      px      :     0.026202
      py      :     0.025380
 30 C s       :     2.758543  s :     2.758543
      pz      :     1.006502  p :     3.024575
      px      :     1.006064
      py      :     1.012009
      dz2     :     0.110227  d :     0.448919
      dxz     :     0.077469
      dyz     :     0.066559
      dx2y2   :     0.084200
      dxy     :     0.110464
      f0      :     0.005450  f :     0.051236
      f+1     :     0.006642
      f-1     :     0.007819
      f+2     :     0.009970
      f-2     :     0.005833
      f+3     :     0.009186
      f-3     :     0.006336
 31 C s       :     2.758044  s :     2.758044
      pz      :     1.015155  p :     3.017474
      px      :     1.000509
      py      :     1.001810
      dz2     :     0.081224  d :     0.454287
      dxz     :     0.096843
      dyz     :     0.100482
      dx2y2   :     0.090402
      dxy     :     0.085337
      f0      :     0.009674  f :     0.053453
      f+1     :     0.007015
      f-1     :     0.005748
      f+2     :     0.008718
      f-2     :     0.008000
      f+3     :     0.006993
      f-3     :     0.007305
 32 C s       :     2.769016  s :     2.769016
      pz      :     0.998539  p :     3.011026
      px      :     1.008199
      py      :     1.004288
      dz2     :     0.125052  d :     0.456127
      dxz     :     0.093199
      dyz     :     0.044751
      dx2y2   :     0.111836
      dxy     :     0.081290
      f0      :     0.006965  f :     0.052208
      f+1     :     0.007767
      f-1     :     0.005958
      f+2     :     0.005732
      f-2     :     0.010175
      f+3     :     0.007910
      f-3     :     0.007701
 33 C s       :     2.769338  s :     2.769338
      pz      :     1.005784  p :     3.023193
      px      :     1.006922
      py      :     1.010487
      dz2     :     0.099910  d :     0.429896
      dxz     :     0.070919
      dyz     :     0.080926
      dx2y2   :     0.069720
      dxy     :     0.108420
      f0      :     0.006532  f :     0.050812
      f+1     :     0.006200
      f-1     :     0.008049
      f+2     :     0.006590
      f-2     :     0.007991
      f+3     :     0.008417
      f-3     :     0.007033
 34 C s       :     2.759255  s :     2.759255
      pz      :     1.013553  p :     3.024675
      px      :     1.005656
      py      :     1.005467
      dz2     :     0.077360  d :     0.435551
      dxz     :     0.112707
      dyz     :     0.066780
      dx2y2   :     0.111283
      dxy     :     0.067420
      f0      :     0.006356  f :     0.051675
      f+1     :     0.008954
      f-1     :     0.005821
      f+2     :     0.007142
      f-2     :     0.008355
      f+3     :     0.005836
      f-3     :     0.009211
 35 H s       :     0.797482  s :     0.797482
      pz      :     0.033564  p :     0.066865
      px      :     0.014965
      py      :     0.018336
 36 H s       :     0.801387  s :     0.801387
      pz      :     0.015608  p :     0.065414
      px      :     0.021186
      py      :     0.028620
 37 H s       :     0.797625  s :     0.797625
      pz      :     0.017448  p :     0.061452
      px      :     0.027428
      py      :     0.016576
 38 H s       :     0.795404  s :     0.795404
      pz      :     0.019615  p :     0.061490
      px      :     0.014852
      py      :     0.027022
 39 H s       :     0.802569  s :     0.802569
      pz      :     0.031210  p :     0.056584
      px      :     0.012503
      py      :     0.012870
 40 H s       :     0.803783  s :     0.803783
      pz      :     0.014093  p :     0.064010
      px      :     0.014403
      py      :     0.035514
 41 H s       :     0.792849  s :     0.792849
      pz      :     0.033022  p :     0.066073
      px      :     0.015849
      py      :     0.017202
 42 H s       :     0.801118  s :     0.801118
      pz      :     0.014304  p :     0.064360
      px      :     0.025309
      py      :     0.024747
 43 H s       :     0.799700  s :     0.799700
      pz      :     0.015589  p :     0.065213
      px      :     0.014345
      py      :     0.035279
 44 H s       :     0.790380  s :     0.790380
      pz      :     0.025953  p :     0.063778
      px      :     0.022936
      py      :     0.014890
 45 C s       :     2.758595  s :     2.758595
      pz      :     1.015437  p :     3.034819
      px      :     1.034908
      py      :     0.984474
      dz2     :     0.095192  d :     0.420356
      dxz     :     0.075686
      dyz     :     0.100876
      dx2y2   :     0.060627
      dxy     :     0.087976
      f0      :     0.008402  f :     0.048477
      f+1     :     0.006832
      f-1     :     0.010426
      f+2     :     0.005311
      f-2     :     0.005671
      f+3     :     0.004468
      f-3     :     0.007367
 46 C s       :     2.785953  s :     2.785953
      pz      :     1.014784  p :     3.020368
      px      :     1.024462
      py      :     0.981122
      dz2     :     0.094744  d :     0.392077
      dxz     :     0.038331
      dyz     :     0.090491
      dx2y2   :     0.103192
      dxy     :     0.065319
      f0      :     0.004997  f :     0.043071
      f+1     :     0.005610
      f-1     :     0.007103
      f+2     :     0.007120
      f-2     :     0.005923
      f+3     :     0.007882
      f-3     :     0.004437
 47 C s       :     2.783915  s :     2.783915
      pz      :     1.006251  p :     3.015513
      px      :     1.008914
      py      :     1.000348
      dz2     :     0.094919  d :     0.428027
      dxz     :     0.082482
      dyz     :     0.100927
      dx2y2   :     0.046658
      dxy     :     0.103042
      f0      :     0.010142  f :     0.048594
      f+1     :     0.004469
      f-1     :     0.007499
      f+2     :     0.009214
      f-2     :     0.007792
      f+3     :     0.003487
      f-3     :     0.005993
 48 C s       :     2.771293  s :     2.771293
      pz      :     1.010137  p :     3.031616
      px      :     1.038737
      py      :     0.982741
      dz2     :     0.080183  d :     0.416897
      dxz     :     0.085862
      dyz     :     0.096904
      dx2y2   :     0.088726
      dxy     :     0.065222
      f0      :     0.006571  f :     0.046671
      f+1     :     0.004702
      f-1     :     0.009565
      f+2     :     0.006512
      f-2     :     0.007694
      f+3     :     0.007611
      f-3     :     0.004016
 49 C s       :     2.768852  s :     2.768852
      pz      :     1.015132  p :     3.031822
      px      :     1.026010
      py      :     0.990680
      dz2     :     0.089645  d :     0.406377
      dxz     :     0.082696
      dyz     :     0.099742
      dx2y2   :     0.054438
      dxy     :     0.079856
      f0      :     0.008038  f :     0.047001
      f+1     :     0.006371
      f-1     :     0.009620
      f+2     :     0.006863
      f-2     :     0.006275
      f+3     :     0.003648
      f-3     :     0.006185
 50 H s       :     0.799594  s :     0.799594
      pz      :     0.019622  p :     0.078271
      px      :     0.035186
      py      :     0.023462
 51 H s       :     0.801506  s :     0.801506
      pz      :     0.024609  p :     0.067310
      px      :     0.023255
      py      :     0.019445
 52 H s       :     0.807955  s :     0.807955
      pz      :     0.034857  p :     0.070833
      px      :     0.017554
      py      :     0.018421
 53 H s       :     0.801598  s :     0.801598
      pz      :     0.014928  p :     0.065439
      px      :     0.035846
      py      :     0.014665
 54 H s       :     0.805687  s :     0.805687
      pz      :     0.015455  p :     0.062478
      px      :     0.028150
      py      :     0.018874
 55 H s       :     0.797484  s :     0.797484
      pz      :     0.015107  p :     0.056988
      px      :     0.022073
      py      :     0.019808
 56 H s       :     0.802764  s :     0.802764
      pz      :     0.019331  p :     0.070838
      px      :     0.035093
      py      :     0.016414
 57 H s       :     0.800974  s :     0.800974
      pz      :     0.028755  p :     0.068906
      px      :     0.023386
      py      :     0.016765
 58 H s       :     0.799005  s :     0.799005
      pz      :     0.014783  p :     0.068003
      px      :     0.033753
      py      :     0.019468
 59 H s       :     0.804403  s :     0.804403
      pz      :     0.024499  p :     0.074307
      px      :     0.028175
      py      :     0.021633
 60 C s       :     2.785151  s :     2.785151
      pz      :     1.006048  p :     3.014479
      px      :     1.014878
      py      :     0.993553
      dz2     :     0.060210  d :     0.406666
      dxz     :     0.099773
      dyz     :     0.092540
      dx2y2   :     0.079339
      dxy     :     0.074803
      f0      :     0.006333  f :     0.045853
      f+1     :     0.003868
      f-1     :     0.009864
      f+2     :     0.007893
      f-2     :     0.006417
      f+3     :     0.005207
      f-3     :     0.006271
 61 C s       :     2.757609  s :     2.757609
      pz      :     1.010399  p :     3.017296
      px      :     1.006316
      py      :     1.000581
      dz2     :     0.107519  d :     0.455546
      dxz     :     0.092861
      dyz     :     0.105934
      dx2y2   :     0.043186
      dxy     :     0.106046
      f0      :     0.012149  f :     0.053159
      f+1     :     0.005123
      f-1     :     0.008209
      f+2     :     0.010619
      f-2     :     0.007290
      f+3     :     0.003602
      f-3     :     0.006167
 62 C s       :     2.763527  s :     2.763527
      pz      :     1.014524  p :     3.023708
      px      :     1.012591
      py      :     0.996594
      dz2     :     0.105309  d :     0.439696
      dxz     :     0.065009
      dyz     :     0.094429
      dx2y2   :     0.101775
      dxy     :     0.073175
      f0      :     0.007196  f :     0.051682
      f+1     :     0.007909
      f-1     :     0.007629
      f+2     :     0.007080
      f-2     :     0.008089
      f+3     :     0.008809
      f-3     :     0.004970
 63 C s       :     2.766035  s :     2.766035
      pz      :     1.003099  p :     3.039185
      px      :     1.043082
      py      :     0.993004
      dz2     :     0.093747  d :     0.410961
      dxz     :     0.066109
      dyz     :     0.092524
      dx2y2   :     0.062938
      dxy     :     0.095643
      f0      :     0.006802  f :     0.045429
      f+1     :     0.006006
      f-1     :     0.008545
      f+2     :     0.006328
      f-2     :     0.004962
      f+3     :     0.004778
      f-3     :     0.008008
 64 C s       :     2.782412  s :     2.782412
      pz      :     0.998159  p :     3.023960
      px      :     1.022644
      py      :     1.003157
      dz2     :     0.082397  d :     0.401293
      dxz     :     0.067030
      dyz     :     0.111241
      dx2y2   :     0.096666
      dxy     :     0.043960
      f0      :     0.008400  f :     0.044552
      f+1     :     0.005016
      f-1     :     0.007771
      f+2     :     0.006061
      f-2     :     0.006951
      f+3     :     0.006113
      f-3     :     0.004240
 65 H s       :     0.800290  s :     0.800290
      pz      :     0.023474  p :     0.062220
      px      :     0.025549
      py      :     0.013197
 66 H s       :     0.800284  s :     0.800284
      pz      :     0.016689  p :     0.064722
      px      :     0.030093
      py      :     0.017939
 67 H s       :     0.790518  s :     0.790518
      pz      :     0.017226  p :     0.061836
      px      :     0.025525
      py      :     0.019085
 68 H s       :     0.798422  s :     0.798422
      pz      :     0.018026  p :     0.069100
      px      :     0.027352
      py      :     0.023722
 69 H s       :     0.793939  s :     0.793939
      pz      :     0.027805  p :     0.061969
      px      :     0.018564
      py      :     0.015599
 70 H s       :     0.799925  s :     0.799925
      pz      :     0.015382  p :     0.068889
      px      :     0.037584
      py      :     0.015922
 71 H s       :     0.802120  s :     0.802120
      pz      :     0.030155  p :     0.070697
      px      :     0.021262
      py      :     0.019279
 72 H s       :     0.805588  s :     0.805588
      pz      :     0.019835  p :     0.078390
      px      :     0.032712
      py      :     0.025843
 73 H s       :     0.795763  s :     0.795763
      pz      :     0.016490  p :     0.064645
      px      :     0.034181
      py      :     0.013974
 74 H s       :     0.803978  s :     0.803978
      pz      :     0.022759  p :     0.066851
      px      :     0.015663
      py      :     0.028429
 75 C s       :     2.799589  s :     2.799589
      pz      :     1.028452  p :     3.029271
      px      :     0.999614
      py      :     1.001205
      dz2     :     0.061698  d :     0.391976
      dxz     :     0.085459
      dyz     :     0.062701
      dx2y2   :     0.082496
      dxy     :     0.099622
      f0      :     0.004929  f :     0.042828
      f+1     :     0.004367
      f-1     :     0.005108
      f+2     :     0.003928
      f-2     :     0.007109
      f+3     :     0.008448
      f-3     :     0.008938
 76 C s       :     2.805571  s :     2.805571
      pz      :     1.023038  p :     3.018469
      px      :     0.996468
      py      :     0.998963
      dz2     :     0.064315  d :     0.403383
      dxz     :     0.066726
      dyz     :     0.075712
      dx2y2   :     0.102774
      dxy     :     0.093856
      f0      :     0.005615  f :     0.042726
      f+1     :     0.004521
      f-1     :     0.003026
      f+2     :     0.006271
      f-2     :     0.006483
      f+3     :     0.009610
      f-3     :     0.007200
 77 C s       :     2.793407  s :     2.793407
      pz      :     1.031209  p :     3.036499
      px      :     0.997640
      py      :     1.007650
      dz2     :     0.041816  d :     0.402871
      dxz     :     0.090108
      dyz     :     0.082552
      dx2y2   :     0.092450
      dxy     :     0.095945
      f0      :     0.003475  f :     0.043582
      f+1     :     0.004239
      f-1     :     0.007702
      f+2     :     0.005338
      f-2     :     0.005267
      f+3     :     0.009623
      f-3     :     0.007938
 78 C s       :     2.784991  s :     2.784991
      pz      :     1.033107  p :     3.030680
      px      :     0.987198
      py      :     1.010375
      dz2     :     0.061310  d :     0.397771
      dxz     :     0.071241
      dyz     :     0.075236
      dx2y2   :     0.097814
      dxy     :     0.092171
      f0      :     0.005062  f :     0.043827
      f+1     :     0.004374
      f-1     :     0.003835
      f+2     :     0.007289
      f-2     :     0.005785
      f+3     :     0.008457
      f-3     :     0.009024
 79 C s       :     2.784373  s :     2.784373
      pz      :     1.042537  p :     3.029253
      px      :     0.986471
      py      :     1.000245
      dz2     :     0.055693  d :     0.385235
      dxz     :     0.073205
      dyz     :     0.073006
      dx2y2   :     0.099637
      dxy     :     0.083694
      f0      :     0.004339  f :     0.041512
      f+1     :     0.005729
      f-1     :     0.004425
      f+2     :     0.006994
      f-2     :     0.004306
      f+3     :     0.006661
      f-3     :     0.009057
 80 H s       :     0.802856  s :     0.802856
      pz      :     0.033124  p :     0.063020
      px      :     0.016462
      py      :     0.013433
 81 H s       :     0.804783  s :     0.804783
      pz      :     0.018925  p :     0.060258
      px      :     0.024475
      py      :     0.016859
 82 H s       :     0.803860  s :     0.803860
      pz      :     0.019071  p :     0.058130
      px      :     0.012459
      py      :     0.026600
 83 H s       :     0.798061  s :     0.798061
      pz      :     0.033818  p :     0.061816
      px      :     0.012907
      py      :     0.015091
 84 H s       :     0.796320  s :     0.796320
      pz      :     0.028360  p :     0.063426
      px      :     0.016082
      py      :     0.018983
 85 H s       :     0.806879  s :     0.806879
      pz      :     0.024944  p :     0.064434
      px      :     0.026246
      py      :     0.013243
 86 H s       :     0.799642  s :     0.799642
      pz      :     0.034119  p :     0.064995
      px      :     0.016549
      py      :     0.014327
 87 H s       :     0.804927  s :     0.804927
      pz      :     0.023063  p :     0.068898
      px      :     0.018563
      py      :     0.027272
 88 H s       :     0.807032  s :     0.807032
      pz      :     0.035851  p :     0.075122
      px      :     0.020588
      py      :     0.018683
 89 H s       :     0.800750  s :     0.800750
      pz      :     0.023160  p :     0.067813
      px      :     0.016000
      py      :     0.028652


                      *****************************
                      * 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      6.2415     6.0000    -0.2415     3.9892     3.6677     0.3215
  1 C      6.2120     6.0000    -0.2120     3.9700     3.6509     0.3191
  2 C      6.1941     6.0000    -0.1941     3.9621     3.6383     0.3237
  3 C      6.2330     6.0000    -0.2330     3.9915     3.6694     0.3220
  4 C      6.2128     6.0000    -0.2128     3.9826     3.6666     0.3160
  5 H      0.8904     1.0000     0.1096     0.9796     0.9282     0.0515
  6 H      0.8809     1.0000     0.1191     0.9755     0.9251     0.0504
  7 H      0.8916     1.0000     0.1084     0.9718     0.9173     0.0545
  8 H      0.8909     1.0000     0.1091     0.9771     0.9251     0.0520
  9 H      0.9384     1.0000     0.0616     0.9997     0.9400     0.0596
 10 H      0.8790     1.0000     0.1210     0.9747     0.9222     0.0524
 11 H      0.8863     1.0000     0.1137     0.9744     0.9239     0.0506
 12 H      0.8828     1.0000     0.1172     0.9765     0.9232     0.0533
 13 H      0.8865     1.0000     0.1135     0.9794     0.9290     0.0503
 14 H      0.8844     1.0000     0.1156     0.9790     0.9300     0.0490
 15 C      6.2080     6.0000    -0.2080     3.9740     3.6616     0.3125
 16 C      6.2677     6.0000    -0.2677     3.9584     3.6356     0.3229
 17 C      6.2155     6.0000    -0.2155     3.9824     3.6586     0.3237
 18 C      6.2133     6.0000    -0.2133     4.0018     3.6839     0.3179
 19 C      6.2153     6.0000    -0.2153     3.9681     3.6571     0.3111
 20 H      0.8959     1.0000     0.1041     0.9771     0.9274     0.0497
 21 H      0.8821     1.0000     0.1179     0.9787     0.9292     0.0495
 22 H      0.8834     1.0000     0.1166     0.9725     0.9195     0.0530
 23 H      0.8894     1.0000     0.1106     0.9691     0.9177     0.0515
 24 H      0.8905     1.0000     0.1095     0.9761     0.9242     0.0519
 25 H      0.8817     1.0000     0.1183     0.9763     0.9245     0.0518
 26 H      0.8812     1.0000     0.1188     0.9849     0.9358     0.0491
 27 H      0.8865     1.0000     0.1135     0.9768     0.9263     0.0505
 28 H      0.8975     1.0000     0.1025     0.9846     0.9334     0.0513
 29 H      0.8897     1.0000     0.1103     0.9758     0.9268     0.0489
 30 C      6.2513     6.0000    -0.2513     3.9661     3.6458     0.3203
 31 C      6.1937     6.0000    -0.1937     3.9656     3.6566     0.3089
 32 C      6.2552     6.0000    -0.2552     3.9674     3.6433     0.3241
 33 C      6.2100     6.0000    -0.2100     3.9880     3.6710     0.3170
 34 C      6.1872     6.0000    -0.1872     4.0074     3.6969     0.3105
 35 H      0.8838     1.0000     0.1162     0.9707     0.9198     0.0509
 36 H      0.9156     1.0000     0.0844     1.0030     0.9482     0.0549
 37 H      0.8962     1.0000     0.1038     0.9770     0.9238     0.0532
 38 H      0.8804     1.0000     0.1196     0.9760     0.9250     0.0510
 39 H      0.8880     1.0000     0.1120     0.9704     0.9153     0.0551
 40 H      0.8792     1.0000     0.1208     0.9728     0.9217     0.0511
 41 H      0.8898     1.0000     0.1102     0.9764     0.9244     0.0520
 42 H      0.8854     1.0000     0.1146     0.9763     0.9261     0.0502
 43 H      0.8847     1.0000     0.1153     0.9887     0.9386     0.0501
 44 H      0.8918     1.0000     0.1082     0.9791     0.9281     0.0510
 45 C      6.2033     6.0000    -0.2033     3.9685     3.6597     0.3088
 46 C      6.2275     6.0000    -0.2275     3.9921     3.6745     0.3176
 47 C      6.2118     6.0000    -0.2118     3.9742     3.6569     0.3173
 48 C      6.2397     6.0000    -0.2397     3.9645     3.6444     0.3200
 49 C      6.2221     6.0000    -0.2221     3.9900     3.6742     0.3158
 50 H      0.8978     1.0000     0.1022     0.9855     0.9372     0.0483
 51 H      0.8806     1.0000     0.1194     0.9768     0.9277     0.0491
 52 H      0.8814     1.0000     0.1186     0.9823     0.9341     0.0482
 53 H      0.8916     1.0000     0.1084     0.9769     0.9254     0.0515
 54 H      0.8843     1.0000     0.1157     0.9754     0.9245     0.0509
 55 H      0.8998     1.0000     0.1002     0.9770     0.9220     0.0551
 56 H      0.8858     1.0000     0.1142     0.9765     0.9274     0.0491
 57 H      0.8807     1.0000     0.1193     0.9748     0.9246     0.0501
 58 H      0.8837     1.0000     0.1163     0.9797     0.9310     0.0487
 59 H      0.9092     1.0000     0.0908     0.9953     0.9436     0.0517
 60 C      6.2040     6.0000    -0.2040     4.0101     3.6936     0.3165
 61 C      6.1508     6.0000    -0.1508     3.9533     3.6446     0.3087
 62 C      6.2569     6.0000    -0.2569     3.9603     3.6377     0.3226
 63 C      6.2596     6.0000    -0.2596     3.9657     3.6423     0.3234
 64 C      6.2129     6.0000    -0.2129     3.9929     3.6744     0.3185
 65 H      0.8931     1.0000     0.1069     0.9784     0.9266     0.0518
 66 H      0.8841     1.0000     0.1159     0.9798     0.9295     0.0503
 67 H      0.9364     1.0000     0.0636     1.0023     0.9467     0.0556
 68 H      0.8888     1.0000     0.1112     0.9807     0.9318     0.0489
 69 H      0.9089     1.0000     0.0911     0.9782     0.9234     0.0548
 70 H      0.8819     1.0000     0.1181     0.9708     0.9225     0.0484
 71 H      0.8832     1.0000     0.1168     0.9785     0.9284     0.0500
 72 H      0.8820     1.0000     0.1180     0.9769     0.9301     0.0468
 73 H      0.8863     1.0000     0.1137     0.9777     0.9258     0.0519
 74 H      0.8763     1.0000     0.1237     0.9793     0.9303     0.0489
 75 C      6.2425     6.0000    -0.2425     4.0114     3.6877     0.3237
 76 C      6.2286     6.0000    -0.2286     3.9691     3.6376     0.3315
 77 C      6.2386     6.0000    -0.2386     3.9567     3.6298     0.3269
 78 C      6.2077     6.0000    -0.2077     3.9871     3.6664     0.3207
 79 C      6.1912     6.0000    -0.1912     3.9940     3.6800     0.3139
 80 H      0.8844     1.0000     0.1156     0.9744     0.9221     0.0523
 81 H      0.8783     1.0000     0.1217     0.9751     0.9226     0.0525
 82 H      0.8930     1.0000     0.1070     0.9716     0.9162     0.0553
 83 H      0.8980     1.0000     0.1020     0.9857     0.9317     0.0541
 84 H      0.9048     1.0000     0.0952     0.9876     0.9318     0.0558
 85 H      0.8718     1.0000     0.1282     0.9712     0.9198     0.0513
 86 H      0.9003     1.0000     0.0997     0.9827     0.9293     0.0534
 87 H      0.8878     1.0000     0.1122     0.9805     0.9306     0.0499
 88 H      0.8842     1.0000     0.1158     0.9802     0.9323     0.0479
 89 H      0.8896     1.0000     0.1104     0.9782     0.9276     0.0506

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9097 B(  0-C ,  4-C ) :   0.9067 B(  0-C ,  5-H ) :   0.9440 
B(  0-C ,  6-H ) :   0.9339 B(  1-C ,  2-C ) :   0.9193 B(  1-C ,  7-H ) :   0.9285 
B(  1-C ,  8-H ) :   0.9396 B(  2-C ,  3-C ) :   0.9030 B(  2-C ,  9-H ) :   0.9379 
B(  2-C , 10-H ) :   0.9271 B(  3-C ,  4-C ) :   0.9168 B(  3-C , 11-H ) :   0.9462 
B(  3-C , 12-H ) :   0.9261 B(  4-C , 13-H ) :   0.9425 B(  4-C , 14-H ) :   0.9400 
B( 15-C , 16-C ) :   0.9073 B( 15-C , 19-C ) :   0.9105 B( 15-C , 20-H ) :   0.9510 
B( 15-C , 21-H ) :   0.9322 B( 16-C , 17-C ) :   0.8978 B( 16-C , 22-H ) :   0.9322 
B( 16-C , 23-H ) :   0.9417 B( 17-C , 18-C ) :   0.9166 B( 17-C , 24-H ) :   0.9471 
B( 17-C , 25-H ) :   0.9294 B( 18-C , 19-C ) :   0.9141 B( 18-C , 26-H ) :   0.9417 
B( 18-C , 27-H ) :   0.9299 B( 19-C , 28-H ) :   0.9406 B( 19-C , 29-H ) :   0.9433 
B( 30-C , 31-C ) :   0.9103 B( 30-C , 34-C ) :   0.9050 B( 30-C , 35-H ) :   0.9330 
B( 30-C , 36-H ) :   0.9369 B( 31-C , 32-C ) :   0.9266 B( 31-C , 37-H ) :   0.9283 
B( 31-C , 38-H ) :   0.9370 B( 32-C , 33-C ) :   0.8896 B( 32-C , 39-H ) :   0.9329 
B( 32-C , 40-H ) :   0.9382 B( 33-C , 34-C ) :   0.9446 B( 33-C , 41-H ) :   0.9375 
B( 33-C , 42-H ) :   0.9341 B( 34-C , 43-H ) :   0.9451 B( 34-C , 44-H ) :   0.9329 
B( 45-C , 46-C ) :   0.9004 B( 45-C , 49-C ) :   0.9166 B( 45-C , 50-H ) :   0.9583 
B( 45-C , 51-H ) :   0.9316 B( 46-C , 47-C ) :   0.9235 B( 46-C , 52-H ) :   0.9367 
B( 46-C , 53-H ) :   0.9458 B( 47-C , 48-C ) :   0.9169 B( 47-C , 54-H ) :   0.9309 
B( 47-C , 55-H ) :   0.9360 B( 48-C , 49-C ) :   0.8903 B( 48-C , 56-H ) :   0.9404 
B( 48-C , 57-H ) :   0.9479 B( 49-C , 58-H ) :   0.9306 B( 49-C , 59-H ) :   0.9560 
B( 60-C , 61-C ) :   0.9179 B( 60-C , 64-C ) :   0.9313 B( 60-C , 65-H ) :   0.9341 
B( 60-C , 66-H ) :   0.9376 B( 61-C , 62-C ) :   0.9037 B( 61-C , 67-H ) :   0.9393 
B( 61-C , 68-H ) :   0.9417 B( 62-C , 63-C ) :   0.8906 B( 62-C , 69-H ) :   0.9401 
B( 62-C , 70-H ) :   0.9377 B( 63-C , 64-C ) :   0.8960 B( 63-C , 71-H ) :   0.9488 
B( 63-C , 72-H ) :   0.9470 B( 64-C , 73-H ) :   0.9436 B( 64-C , 74-H ) :   0.9352 
B( 75-C , 76-C ) :   0.9116 B( 75-C , 79-C ) :   0.9231 B( 75-C , 80-H ) :   0.9377 
B( 75-C , 81-H ) :   0.9326 B( 76-C , 77-C ) :   0.8943 B( 76-C , 82-H ) :   0.9328 
B( 76-C , 83-H ) :   0.9348 B( 77-C , 78-C ) :   0.9087 B( 77-C , 84-H ) :   0.9407 
B( 77-C , 85-H ) :   0.9291 B( 78-C , 79-C ) :   0.9171 B( 78-C , 86-H ) :   0.9362 
B( 78-C , 87-H ) :   0.9416 B( 79-C , 88-H ) :   0.9467 B( 79-C , 89-H ) :   0.9434 



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

Total time                : 1805.370 sec
Integral trafo            :   18.386 sec (  1.0%)
FC preparation            :   39.778 sec (  2.2%)
I/O of integrals          :    0.578 sec (  0.0%)
K(i,j) Operators          :  100.097 sec (  5.5%)
T(i,j) pair energies      :    8.397 sec (  0.5%)
V-calculation             :    0.129 sec (  0.0%)
V**(-1/2)                 :    0.885 sec (  0.0%)
Gamma(ia|P)               :   91.982 sec (  5.1%)
Gamma-Trafo               :    6.723 sec (  0.4%)
D(virtual)                :    2.750 sec (  0.2%)
D(internal)               :  278.161 sec ( 15.4%)
W(virtual)                :    5.488 sec (  0.3%)
W(internal)               :  563.028 sec ( 31.2%)
L(virtual)                :   93.752 sec (  5.2%)
L(internal)               :    3.378 sec (  0.2%)
G(D)                      :   23.058 sec (  1.3%)
G(Z)                      :   23.979 sec (  1.3%)
Z-Vector Solution         :   68.200 sec (  3.8%)
3-Index Derivative        :  123.940 sec (  6.9%)
2-Index Derivative        :    1.209 sec (  0.1%)
Separable Gradient (RIJ)  :   24.808 sec (  1.4%)
Separable Gradient (COSX) :  182.518 sec ( 10.1%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.261746770 Eh
---------------------------------------

The final MP2 gradient
  0:   0.02233080   0.00535365   0.00632010
  1:  -0.02771026  -0.02858807  -0.02093164
  2:   0.03043202  -0.03074361  -0.00667527
  3:   0.01226699   0.02263562  -0.01571550
  4:   0.00066250  -0.00632750  -0.02435104
  5:  -0.00352408  -0.00009639   0.02023245
  6:   0.00729890  -0.00005932  -0.00376426
  7:  -0.00355148   0.02723606   0.00601909
  8:   0.01276963  -0.01473610  -0.00251236
  9:  -0.01651300   0.03186149   0.00917679
 10:  -0.00572507  -0.00464077   0.02283330
 11:   0.00572455  -0.00404798  -0.00158025
 12:  -0.02457703  -0.01412276   0.00177535
 13:  -0.00732843  -0.00204475  -0.00004142
 14:  -0.00256467   0.01838551   0.00925518
 15:   0.00987718   0.00057206   0.01114054
 16:   0.00817781  -0.02104154  -0.03628476
 17:   0.00496163  -0.00349708   0.00417039
 18:   0.04150767   0.01068895  -0.03356567
 19:  -0.00544995  -0.01814118   0.00519578
 20:   0.00221492   0.01385391  -0.01660007
 21:  -0.00000934  -0.01020711   0.00481932
 22:  -0.02112515   0.01133352   0.00167296
 23:   0.00601181   0.00429053   0.00386628
 24:   0.00620950   0.01092991   0.00582401
 25:  -0.01764245   0.00020029   0.02169942
 26:  -0.00742316   0.00513480   0.01182508
 27:  -0.00090729  -0.00734474   0.00874365
 28:  -0.00904106  -0.00709856   0.00652011
 29:  -0.01627624   0.01068294   0.00098559
 30:   0.02144723  -0.01276833  -0.03616034
 31:   0.05320695   0.00025173  -0.00118086
 32:  -0.00970969   0.02609610   0.05622324
 33:   0.00650828   0.01621102   0.02980684
 34:  -0.01748950  -0.00300532  -0.02323666
 35:  -0.01217540   0.00584144  -0.00484485
 36:  -0.00221847   0.00293756   0.01576564
 37:  -0.00599466   0.00837291  -0.00321647
 38:  -0.00054827  -0.01168635   0.00340244
 39:   0.00988013   0.00267381  -0.03291173
 40:  -0.00247212  -0.00514384  -0.00394547
 41:  -0.02786721  -0.00611920  -0.01016695
 42:  -0.00539581  -0.01476219   0.00465416
 43:  -0.00547570   0.00295119   0.00345088
 44:  -0.00216721  -0.01277330   0.00223326
 45:  -0.02532559  -0.03509419  -0.01575714
 46:  -0.00142058   0.01752430   0.02890651
 47:   0.03582785  -0.02931163  -0.01548529
 48:   0.00237552   0.01809228   0.00467542
 49:  -0.02905607  -0.05374026   0.02046744
 50:   0.05116422   0.02820474  -0.01088790
 51:  -0.00778703  -0.00131825  -0.00804589
 52:  -0.00682897  -0.00095547  -0.01973074
 53:  -0.00077315  -0.00367372  -0.00047282
 54:   0.00988658   0.00682638   0.00219804
 55:  -0.02716878   0.00830024  -0.01325955
 56:  -0.02339095   0.00544917   0.00401470
 57:   0.01343542   0.01123181   0.00829029
 58:  -0.00440554   0.01281318  -0.00137159
 59:   0.01132885   0.01785557   0.01622247
 60:   0.02048390  -0.00108850  -0.00516466
 61:  -0.03826357   0.02163155   0.00020930
 62:  -0.01938146  -0.03749016  -0.03749734
 63:  -0.00741952   0.01922316   0.01943343
 64:  -0.02340994   0.02131177  -0.01480287
 65:  -0.01567114  -0.00578052  -0.00099068
 66:   0.00431341  -0.00964229   0.00729723
 67:   0.00889037   0.00425331   0.01556416
 68:   0.00547720   0.01877422   0.01005719
 69:   0.01894274   0.00329494   0.00848220
 70:   0.01087386  -0.00145769  -0.00773627
 71:  -0.01536319   0.00047622  -0.00553475
 72:   0.04880269  -0.02555971   0.00843740
 73:   0.00092598  -0.00435870   0.00991710
 74:   0.00141595  -0.00478939  -0.00282000
 75:  -0.00338124  -0.00018519  -0.00262844
 76:  -0.00303517   0.02671610  -0.00498434
 77:   0.00154888   0.03066204   0.01813601
 78:   0.01655845   0.01060051   0.00822005
 79:  -0.02218919   0.00969579  -0.02990243
 80:  -0.00463452  -0.01001021   0.01254152
 81:  -0.02001172  -0.01398004  -0.00411160
 82:  -0.01419399  -0.02337173  -0.01610123
 83:   0.00320972  -0.00462065   0.01868459
 84:   0.00535472  -0.01480929  -0.01442982
 85:   0.01197718  -0.00484496   0.00004953
 86:   0.01006393   0.00328715  -0.00662352
 87:  -0.00728586  -0.00294579  -0.01169149
 88:   0.01887070  -0.00345262   0.03381423
 89:   0.00828734  -0.00350397  -0.00554681

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.269878
-----------------------------------

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

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.261746769511
-------------------------   --------------------


                            ***************************************
                            *     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  = (38.010200, 43.129042 37.383528)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.64845      -0.02891      -0.62160
Nuclear contribution   :     -0.62660       0.08033       0.61857
                        -----------------------------------------
Total Dipole Moment    :      0.02185       0.05142      -0.00303
                        -----------------------------------------
Magnitude (a.u.)       :      0.05595
Magnitude (Debye)      :      0.14222



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003375     0.002243     0.001621 
Rotational constants in MHz :   101.167104    67.231257    48.595362 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.016602     0.051938     0.012549 
x,y,z [Debye]:     0.042200     0.132015     0.031896 

 

                         *** 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  = (38.010200, 43.129042 37.383528)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.64702      -0.02737      -0.62135
Nuclear contribution   :     -0.62660       0.08033       0.61857
                        -----------------------------------------
Total Dipole Moment    :      0.02042       0.05296      -0.00278
                        -----------------------------------------
Magnitude (a.u.)       :      0.05683
Magnitude (Debye)      :      0.14445



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003375     0.002243     0.001621 
Rotational constants in MHz :   101.167104    67.231257    48.595362 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.018605     0.052338     0.012005 
x,y,z [Debye]:     0.047290     0.133032     0.030515 

 

                           *** 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  = (38.010200, 43.129042 37.383528)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.62552      -0.01133      -0.60336
Nuclear contribution   :     -0.62660       0.08033       0.61857
                        -----------------------------------------
Total Dipole Moment    :     -0.00109       0.06900       0.01521
                        -----------------------------------------
Magnitude (a.u.)       :      0.07067
Magnitude (Debye)      :      0.17962



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003375     0.002243     0.001621 
Rotational constants in MHz :   101.167104    67.231257    48.595362 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.050348     0.047215     0.015160 
x,y,z [Debye]:     0.127973     0.120011     0.038533 

 

Timings for individual modules:

Sum of individual times         ...     2062.043 sec (=  34.367 min)
GTO integral calculation        ...        5.537 sec (=   0.092 min)   0.3 %
SCF iterations                  ...      247.601 sec (=   4.127 min)  12.0 %
MP2 module                      ...     1808.905 sec (=  30.148 min)  87.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 28 seconds 539 msec
