
                                 *****************
                                 * 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  16.88  20.75  19.63  #1
| 14>   C  17.86  20.28  18.52  #2
| 15>   C  17.74  18.71  18.56  #3
| 16>   C  16.37  18.36  19.15  #4
| 17>   C  15.94  19.57  20.02  #5
| 18>   H  16.18  21.57  19.32  #6
| 19>   H  17.34  21.14  20.56  #7
| 20>   H  18.86  20.57  18.77  #8
| 21>   H  17.49  20.63  17.56  #9
| 22>   H  18.46  18.28  19.28  #10
| 23>   H  17.95  18.26  17.65  #11
| 24>   H  16.47  17.49  19.79  #12
| 25>   H  15.56  18.22  18.38  #13
| 26>   H  15.97  19.41  21.09  #14
| 27>   H  14.9  19.79  19.76  #15
| 28>   C  17.71  12.92  18.53  #16
| 29>   C  18.32  14.28  18.26  #17
| 30>   C  18.7  14.78  19.64  #18
| 31>   C  18.82  13.57  20.51  #19
| 32>   C  18.37  12.35  19.81  #20
| 33>   H  17.89  12.2  17.73  #21
| 34>   H  16.58  12.9  18.57  #22
| 35>   H  17.6  14.97  17.93  #23
| 36>   H  19.19  14.41  17.62  #24
| 37>   H  17.96  15.41  20.04  #25
| 38>   H  19.51  15.47  19.71  #26
| 39>   H  18.25  13.7  21.39  #27
| 40>   H  19.83  13.47  20.95  #28
| 41>   H  17.57  11.83  20.38  #29
| 42>   H  19.2  11.73  19.5  #30
| 43>   C  21.67  17.41  17.99  #31
| 44>   C  22.29  18.86  18.12  #32
| 45>   C  21.49  19.8  17.2  #33
| 46>   C  20.9  18.95  16.14  #34
| 47>   C  20.99  17.44  16.6  #35
| 48>   H  20.87  17.13  18.72  #36
| 49>   H  22.34  16.64  17.91  #37
| 50>   H  23.27  18.76  17.68  #38
| 51>   H  22.37  19.26  19.16  #39
| 52>   H  22.21  20.57  16.78  #40
| 53>   H  20.65  20.27  17.73  #41
| 54>   H  21.52  19.13  15.25  #42
| 55>   H  19.82  19.16  15.93  #43
| 56>   H  21.46  16.86  15.82  #44
| 57>   H  20.03  16.86  16.65  #45
| 58>   C  23.17  13.95  18.95  #46
| 59>   C  22  13.5  18.09  #47
| 60>   C  22.49  13.56  16.6  #48
| 61>   C  23.79  14.4  16.63  #49
| 62>   C  24.35  14.29  18.04  #50
| 63>   H  23.51  13.17  19.68  #51
| 64>   H  22.94  14.72  19.76  #52
| 65>   H  21.13  14  18.39  #53
| 66>   H  21.88  12.43  18.38  #54
| 67>   H  21.74  13.86  15.9  #55
| 68>   H  22.7  12.59  16.22  #56
| 69>   H  23.67  15.47  16.42  #57
| 70>   H  24.49  14.1  15.94  #58
| 71>   H  24.82  15.26  18.25  #59
| 72>   H  25.18  13.6  18.14  #60
| 73>   C  27.11  17.93  14.45  #61
| 74>   C  26.83  19.27  15.15  #62
| 75>   C  25.28  19.46  15.21  #63
| 76>   C  24.72  18.19  14.64  #64
| 77>   C  25.84  17.08  14.46  #65
| 78>   H  27.99  17.42  14.93  #66
| 79>   H  27.49  18.14  13.4  #67
| 80>   H  27.31  20.06  14.6  #68
| 81>   H  27.22  19.2  16.13  #69
| 82>   H  25.03  20.24  14.55  #70
| 83>   H  24.9  19.72  16.17  #71
| 84>   H  24.19  18.41  13.66  #72
| 85>   H  24.02  17.91  15.43  #73
| 86>   H  25.62  16.4  13.63  #74
| 87>   H  25.83  16.46  15.43  #75
| 88>   C  20.44  19.07  12.2  #76
| 89>   C  20.04  19.36  10.74  #77
| 90>   C  19.61  18.07  10.13  #78
| 91>   C  20.11  16.96  11.07  #79
| 92>   C  20.79  17.57  12.35  #80
| 93>   H  19.62  19.43  12.76  #81
| 94>   H  21.35  19.59  12.49  #82
| 95>   H  20.94  19.76  10.16  #83
| 96>   H  19.23  20.13  10.7  #84
| 97>   H  20.1  18.11  9.16  #85
| 98>   H  18.55  17.93  9.95  #86
| 99>   H  20.91  16.31  10.64  #87
|100>   H  19.3  16.29  11.32  #88
|101>   H  21.87  17.48  12.2  #89
|102>   H  20.48  17.12  13.29  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     16.880000   20.750000   19.630000
  C     17.860000   20.280000   18.520000
  C     17.740000   18.710000   18.560000
  C     16.370000   18.360000   19.150000
  C     15.940000   19.570000   20.020000
  H     16.180000   21.570000   19.320000
  H     17.340000   21.140000   20.560000
  H     18.860000   20.570000   18.770000
  H     17.490000   20.630000   17.560000
  H     18.460000   18.280000   19.280000
  H     17.950000   18.260000   17.650000
  H     16.470000   17.490000   19.790000
  H     15.560000   18.220000   18.380000
  H     15.970000   19.410000   21.090000
  H     14.900000   19.790000   19.760000
  C     17.710000   12.920000   18.530000
  C     18.320000   14.280000   18.260000
  C     18.700000   14.780000   19.640000
  C     18.820000   13.570000   20.510000
  C     18.370000   12.350000   19.810000
  H     17.890000   12.200000   17.730000
  H     16.580000   12.900000   18.570000
  H     17.600000   14.970000   17.930000
  H     19.190000   14.410000   17.620000
  H     17.960000   15.410000   20.040000
  H     19.510000   15.470000   19.710000
  H     18.250000   13.700000   21.390000
  H     19.830000   13.470000   20.950000
  H     17.570000   11.830000   20.380000
  H     19.200000   11.730000   19.500000
  C     21.670000   17.410000   17.990000
  C     22.290000   18.860000   18.120000
  C     21.490000   19.800000   17.200000
  C     20.900000   18.950000   16.140000
  C     20.990000   17.440000   16.600000
  H     20.870000   17.130000   18.720000
  H     22.340000   16.640000   17.910000
  H     23.270000   18.760000   17.680000
  H     22.370000   19.260000   19.160000
  H     22.210000   20.570000   16.780000
  H     20.650000   20.270000   17.730000
  H     21.520000   19.130000   15.250000
  H     19.820000   19.160000   15.930000
  H     21.460000   16.860000   15.820000
  H     20.030000   16.860000   16.650000
  C     23.170000   13.950000   18.950000
  C     22.000000   13.500000   18.090000
  C     22.490000   13.560000   16.600000
  C     23.790000   14.400000   16.630000
  C     24.350000   14.290000   18.040000
  H     23.510000   13.170000   19.680000
  H     22.940000   14.720000   19.760000
  H     21.130000   14.000000   18.390000
  H     21.880000   12.430000   18.380000
  H     21.740000   13.860000   15.900000
  H     22.700000   12.590000   16.220000
  H     23.670000   15.470000   16.420000
  H     24.490000   14.100000   15.940000
  H     24.820000   15.260000   18.250000
  H     25.180000   13.600000   18.140000
  C     27.110000   17.930000   14.450000
  C     26.830000   19.270000   15.150000
  C     25.280000   19.460000   15.210000
  C     24.720000   18.190000   14.640000
  C     25.840000   17.080000   14.460000
  H     27.990000   17.420000   14.930000
  H     27.490000   18.140000   13.400000
  H     27.310000   20.060000   14.600000
  H     27.220000   19.200000   16.130000
  H     25.030000   20.240000   14.550000
  H     24.900000   19.720000   16.170000
  H     24.190000   18.410000   13.660000
  H     24.020000   17.910000   15.430000
  H     25.620000   16.400000   13.630000
  H     25.830000   16.460000   15.430000
  C     20.440000   19.070000   12.200000
  C     20.040000   19.360000   10.740000
  C     19.610000   18.070000   10.130000
  C     20.110000   16.960000   11.070000
  C     20.790000   17.570000   12.350000
  H     19.620000   19.430000   12.760000
  H     21.350000   19.590000   12.490000
  H     20.940000   19.760000   10.160000
  H     19.230000   20.130000   10.700000
  H     20.100000   18.110000    9.160000
  H     18.550000   17.930000    9.950000
  H     20.910000   16.310000   10.640000
  H     19.300000   16.290000   11.320000
  H     21.870000   17.480000   12.200000
  H     20.480000   17.120000   13.290000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   31.898577   39.211817   37.095324
   1 C     6.0000    0    12.011   33.750509   38.323646   34.997728
   2 C     6.0000    0    12.011   33.523742   35.356776   35.073317
   3 C     6.0000    0    12.011   30.934817   34.695372   36.188255
   4 C     6.0000    0    12.011   30.122235   36.981940   37.832317
   5 H     1.0000    0     1.008   30.575769   40.761393   36.509509
   6 H     1.0000    0     1.008   32.767851   39.948810   38.852769
   7 H     1.0000    0     1.008   35.640235   38.871667   35.470160
   8 H     1.0000    0     1.008   33.051310   38.985050   33.183591
   9 H     1.0000    0     1.008   34.884344   34.544194   36.433920
  10 H     1.0000    0     1.008   33.920584   34.506399   33.353666
  11 H     1.0000    0     1.008   31.123789   33.051310   37.397680
  12 H     1.0000    0     1.008   29.404139   34.430810   34.733166
  13 H     1.0000    0     1.008   30.178926   36.679584   39.854324
  14 H     1.0000    0     1.008   28.156919   37.397680   37.340988
  15 C     6.0000    0    12.011   33.467050   24.415262   35.016625
  16 C     6.0000    0    12.011   34.619783   26.985289   34.506399
  17 C     6.0000    0    12.011   35.337879   27.930152   37.114221
  18 C     6.0000    0    12.011   35.564646   25.643584   38.758283
  19 C     6.0000    0    12.011   34.714269   23.338118   37.435475
  20 H     1.0000    0     1.008   33.807201   23.054659   33.504844
  21 H     1.0000    0     1.008   31.331659   24.377467   35.092214
  22 H     1.0000    0     1.008   33.259180   28.289200   33.882790
  23 H     1.0000    0     1.008   36.263845   27.230954   33.296974
  24 H     1.0000    0     1.008   33.939481   29.120680   37.870112
  25 H     1.0000    0     1.008   36.868557   29.234063   37.246502
  26 H     1.0000    0     1.008   34.487502   25.889248   40.421242
  27 H     1.0000    0     1.008   37.473269   25.454611   39.589763
  28 H     1.0000    0     1.008   33.202488   22.355460   38.512619
  29 H     1.0000    0     1.008   36.282742   22.166488   36.849660
  30 C     6.0000    0    12.011   40.950365   32.900132   33.996173
  31 C     6.0000    0    12.011   42.121996   35.640235   34.241838
  32 C     6.0000    0    12.011   40.610215   37.416577   32.503290
  33 C     6.0000    0    12.011   39.495276   35.810310   30.500180
  34 C     6.0000    0    12.011   39.665352   32.956824   31.369454
  35 H     1.0000    0     1.008   39.438584   32.371009   35.375673
  36 H     1.0000    0     1.008   42.216482   31.445043   33.844995
  37 H     1.0000    0     1.008   43.973927   35.451262   33.410358
  38 H     1.0000    0     1.008   42.273174   36.396125   36.207153
  39 H     1.0000    0     1.008   41.970817   38.871667   31.709605
  40 H     1.0000    0     1.008   39.022845   38.304749   33.504844
  41 H     1.0000    0     1.008   40.666906   36.150461   28.818324
  42 H     1.0000    0     1.008   37.454372   36.207153   30.103337
  43 H     1.0000    0     1.008   40.553523   31.860783   29.895467
  44 H     1.0000    0     1.008   37.851214   31.860783   31.463940
  45 C     6.0000    0    12.011   43.784955   26.361680   35.810310
  46 C     6.0000    0    12.011   41.573975   25.511303   34.185146
  47 C     6.0000    0    12.011   42.499941   25.624686   31.369454
  48 C     6.0000    0    12.011   44.956585   27.212056   31.426146
  49 C     6.0000    0    12.011   46.014831   27.004186   34.090659
  50 H     1.0000    0     1.008   44.427461   24.887693   37.189810
  51 H     1.0000    0     1.008   43.350318   27.816769   37.340988
  52 H     1.0000    0     1.008   39.929913   26.456166   34.752064
  53 H     1.0000    0     1.008   41.347208   23.489296   34.733166
  54 H     1.0000    0     1.008   41.082646   26.191604   30.046646
  55 H     1.0000    0     1.008   42.896783   23.791652   30.651358
  56 H     1.0000    0     1.008   44.729818   29.234063   31.029303
  57 H     1.0000    0     1.008   46.279393   26.645138   30.122235
  58 H     1.0000    0     1.008   46.903003   28.837221   34.487502
  59 H     1.0000    0     1.008   47.583304   25.700275   34.279632
  60 C     6.0000    0    12.011   51.230475   33.882790   27.306543
  61 C     6.0000    0    12.011   50.701352   36.415023   28.629351
  62 C     6.0000    0    12.011   47.772277   36.774071   28.742734
  63 C     6.0000    0    12.011   46.714030   34.374118   27.665591
  64 C     6.0000    0    12.011   48.830523   32.276522   27.325440
  65 H     1.0000    0     1.008   52.893434   32.919029   28.213611
  66 H     1.0000    0     1.008   51.948571   34.279632   25.322330
  67 H     1.0000    0     1.008   51.608421   37.907906   27.590002
  68 H     1.0000    0     1.008   51.438345   36.282742   30.481283
  69 H     1.0000    0     1.008   47.299845   38.248057   27.495515
  70 H     1.0000    0     1.008   47.054181   37.265399   30.556872
  71 H     1.0000    0     1.008   45.712475   34.789858   25.813659
  72 H     1.0000    0     1.008   45.391222   33.844995   29.158474
  73 H     1.0000    0     1.008   48.414784   30.991509   25.756967
  74 H     1.0000    0     1.008   48.811626   31.104892   29.158474
  75 C     6.0000    0    12.011   38.626002   36.037077   23.054659
  76 C     6.0000    0    12.011   37.870112   36.585098   20.295659
  77 C     6.0000    0    12.011   37.057529   34.147351   19.142926
  78 C     6.0000    0    12.011   38.002393   32.049755   20.919268
  79 C     6.0000    0    12.011   39.287406   33.202488   23.338118
  80 H     1.0000    0     1.008   37.076427   36.717379   24.112905
  81 H     1.0000    0     1.008   40.345653   37.019735   23.602679
  82 H     1.0000    0     1.008   39.570865   37.340988   19.199618
  83 H     1.0000    0     1.008   36.339434   38.040187   20.220070
  84 H     1.0000    0     1.008   37.983495   34.222940   17.309891
  85 H     1.0000    0     1.008   35.054420   33.882790   18.802775
  86 H     1.0000    0     1.008   39.514173   30.821433   20.106686
  87 H     1.0000    0     1.008   36.471714   30.783639   21.391700
  88 H     1.0000    0     1.008   41.328311   33.032413   23.054659
  89 H     1.0000    0     1.008   38.701591   32.352111   25.114460

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.553512149936     0.00000000     0.00000000
 C      2   1   0     1.575087299168   103.61268920     0.00000000
 C      3   2   1     1.532155344604   107.79431768    24.51012914
 C      4   3   2     1.551096386431   106.59888563   335.37721884
 H      1   2   3     1.121828863954   114.66569245   228.10023177
 H      1   2   3     1.108422302194   116.36885785   107.13068185
 H      2   1   3     1.070794097854   109.89932100   242.97265001
 H      2   1   3     1.086738238952   108.60048051   115.22662785
 H      3   2   1     1.105305387664   110.77450151   271.27950133
 H      3   2   1     1.036677384725   113.26296943   152.68843907
 H      4   3   2     1.084665847162   109.14759213   218.16319093
 H      4   3   2     1.126321446125   114.09070223    92.41220761
 H      5   4   3     1.082312339392   115.56318576   252.05126311
 H      5   4   3     1.094349121624   106.67964899   133.36588269
 C     12   4   3     4.900010204071   128.29248244   295.18407927
 C     16  12   4     1.514793715329    46.40111153    50.59098457
 C     17  16  12     1.516179408909   103.57816725    63.30068436
 C     18  17  16     1.495125412800   106.43073006    22.01053127
 C     19  18  17     1.476787053031   111.61081995   352.64819372
 H     16  12   4     1.091237829256   147.73852853   349.66835715
 H     16  12   4     1.130884609498    75.79075418   262.82413784
 H     17  16  12     1.050428484001   111.69866076   312.01212513
 H     17  16  12     1.087841900278   122.29030233   184.12406124
 H     18  17  16     1.050951949425   111.56978644   263.61681718
 H     18  17  16     1.066348911004   117.61415571   152.83450747
 H     19  18  17     1.056503667765   109.98622449   231.03782739
 H     19  18  17     1.106209745030   112.20301936   120.75843596
 H     20  19  18     1.111440506730   111.26904127   235.90304635
 H     20  19  18     1.081387996974   112.06428115   104.82376026
 C     26  18  17     3.374551822094   145.56255200     8.01922316
 C     31  26  18     1.582340039309   137.36942745   139.02881988
 C     32  31  26     1.539480431834   107.86749898   261.32157096
 C     33  32  31     1.481283227475   106.51387700   335.13232810
 C     31  26  18     1.547707982793   100.81721023    15.62300773
 H     31  26  18     1.118615215344    20.88546159   122.45306769
 H     31  26  18     1.023816389789    91.50930174   271.66348846
 H     32  31  26     1.078888316741   103.73722325   148.55614135
 H     32  31  26     1.117139203502   115.63611084    27.59483012
 H     33  32  31     1.134768698899   107.80565969   214.56958942
 H     33  32  31     1.098817546274   111.72673736    91.19731564
 H     34  33  32     1.099499886312   105.11180352   256.46902479
 H     34  33  32     1.120089282156   114.24423635   134.32813433
 H     35  31  26     1.079675877289   116.56105703   253.18766943
 H     35  31  26     1.122719911643   109.00623948     1.98517770
 C     37  31  26     3.001099798407   145.89741849   343.25367860
 C     46  37  31     1.520197355609    81.74557398    77.72703467
 C     47  46  37     1.569649642436   106.58488997    75.59829537
 C     48  47  46     1.548063306199   105.33692576   345.14850024
 C     49  48  47     1.521118009886   106.73117694    23.97258659
 H     46  37  31     1.121115515904   158.92857164   300.34107462
 H     46  37  31     1.141008325999    65.50415039   313.56096703
 H     47  46  37     1.047329938463   109.63099782   303.18259421
 H     47  46  37     1.115078472575   102.69411166   189.57044623
 H     48  47  46     1.068877916322   114.41531290   215.61550228
 H     48  47  46     1.062732327541   111.48275816   104.00670866
 H     49  48  47     1.096995897896   115.70194184   265.36991826
 H     49  48  47     1.027667261325   113.61521604   146.03686244
 H     50  49  48     1.098134782256   105.72105914   213.98039684
 H     50  49  48     1.083974169434   114.42105193   101.93792202
 C     57  49  48     4.665415308416   120.96298423   209.27320888
 C     61  57  49     1.537530487503    97.64429076   212.79643446
 C     62  61  57     1.562753979358   107.70187399   320.05545861
 C     63  62  61     1.500466594097   104.63617631     4.01199082
 C     61  57  49     1.528234275234    24.66198794    92.35434985
 H     61  57  49     1.124677731619    99.06826941   324.65251665
 H     61  57  49     1.136221809331   137.24515281    84.36371319
 H     62  61  57     1.075639344762   109.02807553   198.44233008
 H     62  61  57     1.057071426158   107.28828462    78.17781151
 H     63  62  61     1.051903037357   107.56506540   249.90079131
 H     63  62  61     1.064706532336   114.72735704   130.42739190
 H     64  63  62     1.135649593845   109.75673326   246.17070684
 H     64  63  62     1.092016483392   100.45380147   128.05680869
 H     65  61  57     1.095308175812   120.48164352   211.83082504
 H     65  61  57     1.151260179108   108.19586660   336.08224144
 C     42  34  33     3.236124225057   124.86736197   212.37706113
 C     76  42  34     1.541330594000   167.38886288   121.39653113
 C     77  76  42     1.490335532691   107.44113320   170.78499203
 C     78  77  76     1.538083222716   106.30361748   344.69558480
 C     76  42  34     1.547578754054    81.43929736   271.73090115
 H     76  42  34     1.056219674121    75.70444519    32.57597008
 H     76  42  34     1.087474137624    57.35250248   158.48063547
 H     77  76  81     1.142978564978   110.00901395   138.15562799
 H     77  76  81     1.118302284716   110.57300918    18.78527443
 H     78  77  76     1.087474137624   101.72680230   223.82020737
 H     78  77  76     1.084250893474   117.50245880   107.06040325
 H     79  78  77     1.116870628139   114.68058940   247.23626761
 H     79  78  77     1.080509139249   110.19428562   128.55320944
 H     80  76  42     1.094074951729   106.83962425   279.46096408
 H     80  76  42     1.087290209650   114.86384793    43.63056505

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.935712509099     0.00000000     0.00000000
 C      2   1   0     2.976483632445   103.61268920     0.00000000
 C      3   2   1     2.895353995926   107.79431768    24.51012914
 C      4   3   2     2.931147377670   106.59888563   335.37721884
 H      1   2   3     2.119949322001   114.66569245   228.10023177
 H      1   2   3     2.094614591876   116.36885785   107.13068185
 H      2   1   3     2.023507590764   109.89932100   242.97265001
 H      2   1   3     2.053637650879   108.60048051   115.22662785
 H      3   2   1     2.088724477033   110.77450151   271.27950133
 H      3   2   1     1.959036346360   113.26296943   152.68843907
 H      4   3   2     2.049721397954   109.14759213   218.16319093
 H      4   3   2     2.128439071937   114.09070223    92.41220761
 H      5   4   3     2.045273912814   115.56318576   252.05126311
 H      5   4   3     2.068020134767   106.67964899   133.36588269
 C     12   4   3     9.259677339114   128.29248244   295.18407927
 C     16  12   4     2.862545271357    46.40111153    50.59098457
 C     17  16  12     2.865163852729   103.57816725    63.30068436
 C     18  17  16     2.825377566058   106.43073006    22.01053127
 C     19  18  17     2.790723088349   111.61081995   352.64819372
 H     16  12   4     2.062140644269   147.73852853   349.66835715
 H     16  12   4     2.137062201018    75.79075418   262.82413784
 H     17  16  12     1.985022158031   111.69866076   312.01212513
 H     17  16  12     2.055723268530   122.29030233   184.12406124
 H     18  17  16     1.986011364324   111.56978644   263.61681718
 H     18  17  16     2.015107405003   117.61415571   152.83450747
 H     19  18  17     1.996502591558   109.98622449   231.03782739
 H     19  18  17     2.090433464782   112.20301936   120.75843596
 H     20  19  18     2.100318171866   111.26904127   235.90304635
 H     20  19  18     2.043527158791   112.06428115   104.82376026
 C     26  18  17     6.376978768483   145.56255200     8.01922316
 C     31  26  18     2.990189325032   137.36942745   139.02881988
 C     32  31  26     2.909196404697   107.86749898   261.32157096
 C     33  32  31     2.799219626700   106.51387700   335.13232810
 C     31  26  18     2.924744222762   100.81721023    15.62300773
 H     31  26  18     2.113876406238    20.88546159   122.45306769
 H     31  26  18     1.934732588121    91.50930174   271.66348846
 H     32  31  26     2.038803447728   103.73722325   148.55614135
 H     32  31  26     2.111087148085   115.63611084    27.59483012
 H     33  32  31     2.144402066264   107.80565969   214.56958942
 H     33  32  31     2.076464233606   111.72673736    91.19731564
 H     34  33  32     2.077753669407   105.11180352   256.46902479
 H     34  33  32     2.116661988815   114.24423635   134.32813433
 H     35  31  26     2.040291721478   116.56105703   253.18766943
 H     35  31  26     2.121633158106   109.00623948     1.98517770
 C     37  31  26     5.671256719556   145.89741849   343.25367860
 C     46  37  31     2.872756671612    81.74557398    77.72703467
 C     47  46  37     2.966207950412   106.58488997    75.59829537
 C     48  47  46     2.925415686689   105.33692576   345.14850024
 C     49  48  47     2.874496456060   106.73117694    23.97258659
 H     46  37  31     2.118601289548   158.92857164   300.34107462
 H     46  37  31     2.156193252663    65.50415039   313.56096703
 H     47  46  37     1.979166755551   109.63099782   303.18259421
 H     47  46  37     2.107192930998   102.69411166   189.57044623
 H     48  47  46     2.019886532444   114.41531290   215.61550228
 H     48  47  46     2.008273052717   111.48275816   104.00670866
 H     49  48  47     2.073021817058   115.70194184   265.36991826
 H     49  48  47     1.942009680702   113.61521604   146.03686244
 H     50  49  48     2.075173996597   105.72105914   213.98039684
 H     50  49  48     2.048414316475   114.42105193   101.93792202
 C     57  49  48     8.816357233910   120.96298423   209.27320888
 C     61  57  49     2.905511543934    97.64429076   212.79643446
 C     62  61  57     2.953177035683   107.70187399   320.05545861
 C     63  62  61     2.835470935940   104.63617631     4.01199082
 C     61  57  49     2.887944248664    24.66198794    92.35434985
 H     61  57  49     2.125332901680    99.06826941   324.65251665
 H     61  57  49     2.147148047025   137.24515281    84.36371319
 H     62  61  57     2.032663780471   109.02807553   198.44233008
 H     62  61  57     1.997575499432   107.28828462    78.17781151
 H     63  62  61     1.987808660044   107.56506540   249.90079131
 H     63  62  61     2.012003759113   114.72735704   130.42739190
 H     64  63  62     2.146066716466   109.75673326   246.17070684
 H     64  63  62     2.063612087339   100.45380147   128.05680869
 H     65  61  57     2.069832484529   120.48164352   211.83082504
 H     65  61  57     2.175566447403   108.19586660   336.08224144
 C     42  34  33     6.115388520706   124.86736197   212.37706113
 C     76  42  34     2.912692704494   167.38886288   121.39653113
 C     77  76  42     2.816326004437   107.44113320   170.78499203
 C     78  77  76     2.906556062112   106.30361748   344.69558480
 C     76  42  34     2.924500015838    81.43929736   271.73090115
 H     76  42  34     1.995965921348    75.70444519    32.57597008
 H     76  42  34     2.055028297831    57.35250248   158.48063547
 H     77  76  81     2.159916464751   110.00901395   138.15562799
 H     77  76  81     2.113285053051   110.57300918    18.78527443
 H     78  77  76     2.055028297831   101.72680230   223.82020737
 H     78  77  76     2.048937249126   117.50245880   107.06040325
 H     79  78  77     2.110579614204   114.68058940   247.23626761
 H     79  78  77     2.041866358379   110.19428562   128.55320944
 H     80  76  42     2.067502028750   106.83962425   279.46096408
 H     80  76  42     2.054680724332   114.86384793    43.63056505

---------------------
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             ...     86620
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    156386
          la=0 lb=0:  30238 shell pairs
          la=1 lb=0:  27322 shell pairs
          la=1 lb=1:   6236 shell pairs
          la=2 lb=0:  10046 shell pairs
          la=2 lb=1:   4512 shell pairs
          la=2 lb=2:    820 shell pairs
          la=3 lb=0:   4546 shell pairs
          la=3 lb=1:   2029 shell pairs
          la=3 lb=2:    720 shell pairs
          la=3 lb=3:    151 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3026.509271874222 Eh

SHARK setup successfully completed in   3.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 122.5 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            ....   3026.5092718742 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 6.510e-05
Time for diagonalization                   ...    0.269 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.240 sec
Total time needed                          ...    0.521 sec

Time for model grid setup =    1.034 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 (   1.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.1 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46693
Total number of batches                      ...      787
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                  ...    94944
Total number of batches                      ...     1528
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                  ...   204439
Total number of batches                      ...     3241
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2272
UseSFitting                                  ... on

Time for X-Grid setup             =    4.892 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4102556262   0.000000000000 0.03473203  0.00042809  0.2234182 0.7000
  1  -1170.0564166931  -0.646161066883 0.02777602  0.00034259  0.1626323 0.7000
                               ***Turning on DIIS***
  2  -1170.4371674740  -0.380750780897 0.02043576  0.00022827  0.1207741 0.7000
  3  -1174.8572117212  -4.420044247169 0.05148828  0.00049644  0.0891652 0.0000
  4  -1170.9914089406   3.865802780529 0.00510897  0.00009253  0.0082683 0.0000
  5  -1171.2455384838  -0.254129543171 0.00263668  0.00004248  0.0033332 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
  6  -1171.20587270   0.0396657867  0.000448  0.000448  0.001424  0.000022
               *** Restarting incremental Fock matrix formation ***
  7  -1171.21624124  -0.0103685404  0.000148  0.000226  0.002683  0.000028
  8  -1171.21626004  -0.0000188006  0.000051  0.000121  0.000467  0.000007
  9  -1171.21626252  -0.0000024776  0.000005  0.000007  0.000119  0.000001
 10  -1171.21626253  -0.0000000188  0.000003  0.000002  0.000031  0.000000
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

               *****************************************************
               *                     SUCCESS                       *
               *           SCF CONVERGED AFTER  11 CYCLES          *
               *****************************************************

Old exchange energy                            =   -177.613280702 Eh
New exchange energy                            =   -177.613470049 Eh
Exchange energy change after final integration =     -0.000189347 Eh
Total energy after final integration           =  -1171.216451894 Eh
Final COS-X integration done in                =    44.548 sec

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

Total Energy       :        -1171.21645189 Eh          -31870.41992 eV

Components:
Nuclear Repulsion  :         3026.50927187 Eh           82355.50416 eV
Electronic Energy  :        -4197.72572377 Eh         -114225.92408 eV
One Electron Energy:        -7605.71525595 Eh         -206962.03386 eV
Two Electron Energy:         3407.98953218 Eh           92736.10978 eV
Max COSX asymmetry :            0.00000523 Eh               0.00014 eV

Virial components:
Potential Energy   :        -2342.09304331 Eh          -63731.59176 eV
Kinetic Energy     :         1170.87659142 Eh           31861.17184 eV
Virial Ratio       :            2.00029026


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

  Last Energy change         ...   -1.1807e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.8874e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.5735e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    3.4159e-07  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    4.7107e-07  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     -11.225289      -305.4556 
   1   2.0000     -11.219157      -305.2888 
   2   2.0000     -11.217803      -305.2519 
   3   2.0000     -11.215661      -305.1937 
   4   2.0000     -11.214759      -305.1691 
   5   2.0000     -11.213962      -305.1474 
   6   2.0000     -11.213348      -305.1307 
   7   2.0000     -11.213277      -305.1288 
   8   2.0000     -11.212759      -305.1147 
   9   2.0000     -11.212309      -305.1024 
  10   2.0000     -11.211722      -305.0865 
  11   2.0000     -11.210729      -305.0595 
  12   2.0000     -11.210296      -305.0477 
  13   2.0000     -11.209348      -305.0219 
  14   2.0000     -11.209242      -305.0190 
  15   2.0000     -11.209086      -305.0147 
  16   2.0000     -11.208654      -305.0030 
  17   2.0000     -11.207714      -304.9774 
  18   2.0000     -11.207678      -304.9764 
  19   2.0000     -11.207350      -304.9675 
  20   2.0000     -11.205958      -304.9296 
  21   2.0000     -11.205791      -304.9251 
  22   2.0000     -11.205280      -304.9112 
  23   2.0000     -11.204081      -304.8786 
  24   2.0000     -11.201730      -304.8146 
  25   2.0000     -11.200945      -304.7932 
  26   2.0000     -11.200679      -304.7860 
  27   2.0000     -11.200479      -304.7805 
  28   2.0000     -11.192930      -304.5751 
  29   2.0000     -11.191604      -304.5390 
  30   2.0000      -1.125633       -30.6300 
  31   2.0000      -1.109655       -30.1953 
  32   2.0000      -1.108826       -30.1727 
  33   2.0000      -1.108564       -30.1655 
  34   2.0000      -1.105622       -30.0855 
  35   2.0000      -1.101838       -29.9825 
  36   2.0000      -0.974480       -26.5169 
  37   2.0000      -0.968961       -26.3668 
  38   2.0000      -0.968121       -26.3439 
  39   2.0000      -0.967837       -26.3362 
  40   2.0000      -0.965876       -26.2828 
  41   2.0000      -0.961990       -26.1771 
  42   2.0000      -0.958035       -26.0695 
  43   2.0000      -0.956898       -26.0385 
  44   2.0000      -0.956251       -26.0209 
  45   2.0000      -0.952424       -25.9168 
  46   2.0000      -0.951028       -25.8788 
  47   2.0000      -0.944439       -25.6995 
  48   2.0000      -0.791973       -21.5507 
  49   2.0000      -0.782320       -21.2880 
  50   2.0000      -0.779078       -21.1998 
  51   2.0000      -0.777010       -21.1435 
  52   2.0000      -0.772807       -21.0292 
  53   2.0000      -0.768880       -20.9223 
  54   2.0000      -0.766170       -20.8486 
  55   2.0000      -0.765042       -20.8178 
  56   2.0000      -0.763273       -20.7697 
  57   2.0000      -0.759924       -20.6786 
  58   2.0000      -0.758083       -20.6285 
  59   2.0000      -0.753922       -20.5153 
  60   2.0000      -0.663210       -18.0469 
  61   2.0000      -0.661078       -17.9889 
  62   2.0000      -0.657253       -17.8848 
  63   2.0000      -0.655035       -17.8244 
  64   2.0000      -0.654087       -17.7986 
  65   2.0000      -0.653860       -17.7924 
  66   2.0000      -0.649717       -17.6797 
  67   2.0000      -0.643057       -17.4985 
  68   2.0000      -0.636850       -17.3296 
  69   2.0000      -0.633852       -17.2480 
  70   2.0000      -0.632161       -17.2020 
  71   2.0000      -0.627844       -17.0845 
  72   2.0000      -0.587478       -15.9861 
  73   2.0000      -0.582898       -15.8615 
  74   2.0000      -0.578813       -15.7503 
  75   2.0000      -0.577650       -15.7187 
  76   2.0000      -0.575289       -15.6544 
  77   2.0000      -0.570729       -15.5303 
  78   2.0000      -0.570089       -15.5129 
  79   2.0000      -0.566310       -15.4101 
  80   2.0000      -0.566004       -15.4018 
  81   2.0000      -0.558120       -15.1872 
  82   2.0000      -0.557563       -15.1721 
  83   2.0000      -0.552483       -15.0338 
  84   2.0000      -0.494379       -13.4527 
  85   2.0000      -0.493224       -13.4213 
  86   2.0000      -0.487159       -13.2563 
  87   2.0000      -0.486009       -13.2250 
  88   2.0000      -0.484545       -13.1851 
  89   2.0000      -0.483830       -13.1657 
  90   2.0000      -0.480212       -13.0672 
  91   2.0000      -0.479152       -13.0384 
  92   2.0000      -0.477339       -12.9890 
  93   2.0000      -0.476085       -12.9549 
  94   2.0000      -0.475055       -12.9269 
  95   2.0000      -0.473687       -12.8897 
  96   2.0000      -0.469935       -12.7876 
  97   2.0000      -0.467208       -12.7134 
  98   2.0000      -0.467062       -12.7094 
  99   2.0000      -0.466093       -12.6830 
 100   2.0000      -0.465498       -12.6669 
 101   2.0000      -0.465051       -12.6547 
 102   2.0000      -0.464214       -12.6319 
 103   2.0000      -0.456478       -12.4214 
 104   2.0000      -0.455241       -12.3877 
 105   2.0000      -0.452927       -12.3248 
 106   2.0000      -0.451223       -12.2784 
 107   2.0000      -0.448506       -12.2045 
 108   2.0000      -0.447164       -12.1680 
 109   2.0000      -0.446449       -12.1485 
 110   2.0000      -0.446277       -12.1438 
 111   2.0000      -0.444775       -12.1029 
 112   2.0000      -0.441541       -12.0149 
 113   2.0000      -0.439170       -11.9504 
 114   2.0000      -0.438267       -11.9259 
 115   2.0000      -0.437183       -11.8964 
 116   2.0000      -0.431682       -11.7467 
 117   2.0000      -0.430640       -11.7183 
 118   2.0000      -0.427479       -11.6323 
 119   2.0000      -0.421106       -11.4589 
 120   0.0000       0.111785         3.0418 
 121   0.0000       0.122148         3.3238 
 122   0.0000       0.126593         3.4448 
 123   0.0000       0.130966         3.5638 
 124   0.0000       0.140847         3.8326 
 125   0.0000       0.144796         3.9401 
 126   0.0000       0.148899         4.0517 
 127   0.0000       0.150561         4.0970 
 128   0.0000       0.151695         4.1278 
 129   0.0000       0.159736         4.3466 
 130   0.0000       0.162813         4.4304 
 131   0.0000       0.166177         4.5219 
 132   0.0000       0.170045         4.6272 
 133   0.0000       0.170516         4.6400 
 134   0.0000       0.176625         4.8062 
 135   0.0000       0.178115         4.8467 
 136   0.0000       0.181149         4.9293 
 137   0.0000       0.183356         4.9894 
 138   0.0000       0.186078         5.0634 
 139   0.0000       0.187717         5.1080 
 140   0.0000       0.190705         5.1894 
 141   0.0000       0.192534         5.2391 
 142   0.0000       0.195785         5.3276 
 143   0.0000       0.196504         5.3472 
 144   0.0000       0.199887         5.4392 
 145   0.0000       0.205022         5.5789 
 146   0.0000       0.205752         5.5988 
 147   0.0000       0.209289         5.6950 
 148   0.0000       0.211594         5.7578 
 149   0.0000       0.213909         5.8208 
 150   0.0000       0.217256         5.9118 
 151   0.0000       0.219397         5.9701 
 152   0.0000       0.227753         6.1975 
 153   0.0000       0.229691         6.2502 
 154   0.0000       0.231709         6.3051 
 155   0.0000       0.233790         6.3618 
 156   0.0000       0.236907         6.4466 
 157   0.0000       0.240987         6.5576 
 158   0.0000       0.246708         6.7133 
 159   0.0000       0.248386         6.7589 
 160   0.0000       0.252957         6.8833 
 161   0.0000       0.255740         6.9590 
 162   0.0000       0.258782         7.0418 
 163   0.0000       0.262605         7.1458 
 164   0.0000       0.265318         7.2197 
 165   0.0000       0.270110         7.3501 
 166   0.0000       0.271221         7.3803 
 167   0.0000       0.273983         7.4554 
 168   0.0000       0.276467         7.5230 
 169   0.0000       0.278258         7.5718 
 170   0.0000       0.279501         7.6056 
 171   0.0000       0.280917         7.6441 
 172   0.0000       0.282374         7.6838 
 173   0.0000       0.284461         7.7406 
 174   0.0000       0.288161         7.8413 
 175   0.0000       0.289094         7.8666 
 176   0.0000       0.290748         7.9117 
 177   0.0000       0.291918         7.9435 
 178   0.0000       0.293882         7.9969 
 179   0.0000       0.297161         8.0862 
 180   0.0000       0.298958         8.1351 
 181   0.0000       0.299327         8.1451 
 182   0.0000       0.302142         8.2217 
 183   0.0000       0.304792         8.2938 
 184   0.0000       0.306035         8.3276 
 185   0.0000       0.310843         8.4585 
 186   0.0000       0.311797         8.4844 
 187   0.0000       0.315478         8.5846 
 188   0.0000       0.317248         8.6327 
 189   0.0000       0.320623         8.7246 
 190   0.0000       0.322057         8.7636 
 191   0.0000       0.325177         8.8485 
 192   0.0000       0.327755         8.9187 
 193   0.0000       0.331454         9.0193 
 194   0.0000       0.334077         9.0907 
 195   0.0000       0.336320         9.1517 
 196   0.0000       0.340680         9.2704 
 197   0.0000       0.342946         9.3320 
 198   0.0000       0.344582         9.3766 
 199   0.0000       0.350729         9.5438 
 200   0.0000       0.353163         9.6100 
 201   0.0000       0.356912         9.7121 
 202   0.0000       0.358472         9.7545 
 203   0.0000       0.361484         9.8365 
 204   0.0000       0.365681         9.9507 
 205   0.0000       0.368791        10.0353 
 206   0.0000       0.371311        10.1039 
 207   0.0000       0.375882        10.2283 
 208   0.0000       0.378565        10.3013 
 209   0.0000       0.379818        10.3354 
 210   0.0000       0.383336        10.4311 
 211   0.0000       0.386896        10.5280 
 212   0.0000       0.391238        10.6461 
 213   0.0000       0.393066        10.6959 
 214   0.0000       0.399963        10.8835 
 215   0.0000       0.401161        10.9161 
 216   0.0000       0.404500        11.0070 
 217   0.0000       0.406626        11.0649 
 218   0.0000       0.411283        11.1916 
 219   0.0000       0.418247        11.3811 
 220   0.0000       0.422295        11.4912 
 221   0.0000       0.426015        11.5925 
 222   0.0000       0.431498        11.7417 
 223   0.0000       0.432994        11.7824 
 224   0.0000       0.438953        11.9445 
 225   0.0000       0.441693        12.0191 
 226   0.0000       0.445600        12.1254 
 227   0.0000       0.448200        12.1962 
 228   0.0000       0.449282        12.2256 
 229   0.0000       0.452376        12.3098 
 230   0.0000       0.455137        12.3849 
 231   0.0000       0.462618        12.5885 
 232   0.0000       0.464488        12.6394 
 233   0.0000       0.468161        12.7393 
 234   0.0000       0.471142        12.8204 
 235   0.0000       0.477146        12.9838 
 236   0.0000       0.478872        13.0308 
 237   0.0000       0.485840        13.2204 
 238   0.0000       0.489218        13.3123 
 239   0.0000       0.494643        13.4599 
 240   0.0000       0.498408        13.5624 
 241   0.0000       0.501788        13.6543 
 242   0.0000       0.506717        13.7885 
 243   0.0000       0.508757        13.8440 
 244   0.0000       0.513119        13.9627 
 245   0.0000       0.515457        14.0263 
 246   0.0000       0.519607        14.1392 
 247   0.0000       0.523105        14.2344 
 248   0.0000       0.524154        14.2630 
 249   0.0000       0.527153        14.3446 
 250   0.0000       0.531207        14.4549 
 251   0.0000       0.534781        14.5521 
 252   0.0000       0.535184        14.5631 
 253   0.0000       0.537218        14.6184 
 254   0.0000       0.542626        14.7656 
 255   0.0000       0.546012        14.8577 
 256   0.0000       0.547581        14.9004 
 257   0.0000       0.549059        14.9406 
 258   0.0000       0.554980        15.1018 
 259   0.0000       0.555551        15.1173 
 260   0.0000       0.558438        15.1959 
 261   0.0000       0.559790        15.2327 
 262   0.0000       0.563486        15.3332 
 263   0.0000       0.566062        15.4033 
 264   0.0000       0.569316        15.4919 
 265   0.0000       0.571972        15.5641 
 266   0.0000       0.574158        15.6236 
 267   0.0000       0.574863        15.6428 
 268   0.0000       0.578073        15.7302 
 269   0.0000       0.579591        15.7715 
 270   0.0000       0.582512        15.8509 
 271   0.0000       0.584333        15.9005 
 272   0.0000       0.586122        15.9492 
 273   0.0000       0.587583        15.9890 
 274   0.0000       0.591588        16.0979 
 275   0.0000       0.593032        16.1372 
 276   0.0000       0.593940        16.1619 
 277   0.0000       0.595775        16.2119 
 278   0.0000       0.596606        16.2345 
 279   0.0000       0.600035        16.3278 
 280   0.0000       0.602587        16.3972 
 281   0.0000       0.603545        16.4233 
 282   0.0000       0.606164        16.4946 
 283   0.0000       0.609241        16.5783 
 284   0.0000       0.611600        16.6425 
 285   0.0000       0.612800        16.6751 
 286   0.0000       0.613395        16.6913 
 287   0.0000       0.616436        16.7741 
 288   0.0000       0.617497        16.8029 
 289   0.0000       0.621106        16.9012 
 290   0.0000       0.622415        16.9368 
 291   0.0000       0.622975        16.9520 
 292   0.0000       0.625351        17.0167 
 293   0.0000       0.626324        17.0432 
 294   0.0000       0.629661        17.1339 
 295   0.0000       0.630526        17.1575 
 296   0.0000       0.632720        17.2172 
 297   0.0000       0.634865        17.2755 
 298   0.0000       0.639616        17.4048 
 299   0.0000       0.641729        17.4623 
 300   0.0000       0.644049        17.5255 
 301   0.0000       0.646286        17.5863 
 302   0.0000       0.648076        17.6350 
 303   0.0000       0.648951        17.6589 
 304   0.0000       0.651669        17.7328 
 305   0.0000       0.653579        17.7848 
 306   0.0000       0.655754        17.8440 
 307   0.0000       0.657838        17.9007 
 308   0.0000       0.660270        17.9668 
 309   0.0000       0.661315        17.9953 
 310   0.0000       0.664245        18.0750 
 311   0.0000       0.669260        18.2115 
 312   0.0000       0.672840        18.3089 
 313   0.0000       0.677231        18.4284 
 314   0.0000       0.679584        18.4924 
 315   0.0000       0.680765        18.5246 
 316   0.0000       0.681942        18.5566 
 317   0.0000       0.684961        18.6387 
 318   0.0000       0.688518        18.7355 
 319   0.0000       0.690594        18.7920 
 320   0.0000       0.692453        18.8426 
 321   0.0000       0.695005        18.9120 
 322   0.0000       0.698258        19.0006 
 323   0.0000       0.702462        19.1150 
 324   0.0000       0.703702        19.1487 
 325   0.0000       0.705695        19.2029 
 326   0.0000       0.707980        19.2651 
 327   0.0000       0.712914        19.3994 
 328   0.0000       0.714766        19.4498 
 329   0.0000       0.717921        19.5356 
 330   0.0000       0.719347        19.5744 
 331   0.0000       0.723015        19.6742 
 332   0.0000       0.726180        19.7604 
 333   0.0000       0.729841        19.8600 
 334   0.0000       0.733915        19.9709 
 335   0.0000       0.735442        20.0124 
 336   0.0000       0.738970        20.1084 
 337   0.0000       0.741521        20.1778 
 338   0.0000       0.743958        20.2441 
 339   0.0000       0.747325        20.3358 
 340   0.0000       0.749815        20.4035 
 341   0.0000       0.751485        20.4490 
 342   0.0000       0.756173        20.5765 
 343   0.0000       0.758606        20.6427 
 344   0.0000       0.761620        20.7247 
 345   0.0000       0.763989        20.7892 
 346   0.0000       0.767153        20.8753 
 347   0.0000       0.771424        20.9915 
 348   0.0000       0.775018        21.0893 
 349   0.0000       0.780052        21.2263 
 350   0.0000       0.781307        21.2605 
 351   0.0000       0.785792        21.3825 
 352   0.0000       0.786992        21.4152 
 353   0.0000       0.795265        21.6403 
 354   0.0000       0.796905        21.6849 
 355   0.0000       0.802197        21.8289 
 356   0.0000       0.806179        21.9373 
 357   0.0000       0.808650        22.0045 
 358   0.0000       0.816305        22.2128 
 359   0.0000       0.818033        22.2598 
 360   0.0000       0.821753        22.3610 
 361   0.0000       0.825991        22.4764 
 362   0.0000       0.829722        22.5779 
 363   0.0000       0.835137        22.7252 
 364   0.0000       0.841535        22.8993 
 365   0.0000       0.848285        23.0830 
 366   0.0000       0.853498        23.2249 
 367   0.0000       0.858200        23.3528 
 368   0.0000       0.862912        23.4810 
 369   0.0000       0.865762        23.5586 
 370   0.0000       0.869975        23.6732 
 371   0.0000       0.870450        23.6862 
 372   0.0000       0.874932        23.8081 
 373   0.0000       0.878986        23.9184 
 374   0.0000       0.883253        24.0345 
 375   0.0000       0.892332        24.2816 
 376   0.0000       0.898225        24.4419 
 377   0.0000       0.903979        24.5985 
 378   0.0000       0.906331        24.6625 
 379   0.0000       0.908625        24.7249 
 380   0.0000       0.910136        24.7661 
 381   0.0000       0.920500        25.0481 
 382   0.0000       0.927733        25.2449 
 383   0.0000       0.933037        25.3892 
 384   0.0000       0.937256        25.5040 
 385   0.0000       0.938247        25.5310 
 386   0.0000       0.953778        25.9536 
 387   0.0000       0.955802        26.0087 
 388   0.0000       0.959353        26.1053 
 389   0.0000       0.979728        26.6597 
 390   0.0000       0.987403        26.8686 
 391   0.0000       0.993095        27.0235 
 392   0.0000       0.997620        27.1466 
 393   0.0000       1.013916        27.5901 
 394   0.0000       1.020753        27.7761 
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 1066   0.0000       4.073694       110.8508 
 1067   0.0000       4.083641       111.1215 
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 1069   0.0000       4.094140       111.4072 
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 1077   0.0000       4.172099       113.5286 
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 1080   0.0000       4.188307       113.9696 
 1081   0.0000       4.191401       114.0538 
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 1083   0.0000       4.199448       114.2728 
 1084   0.0000       4.203573       114.3850 
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 1089   0.0000       4.220592       114.8482 
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 1091   0.0000       4.229338       115.0861 
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 1124   0.0000       4.366717       118.8244 
 1125   0.0000       4.371195       118.9463 
 1126   0.0000       4.378937       119.1569 
 1127   0.0000       4.380264       119.1930 
 1128   0.0000       4.383344       119.2769 
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 1130   0.0000       4.397435       119.6603 
 1131   0.0000       4.420572       120.2899 
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 1133   0.0000       4.426456       120.4500 
 1134   0.0000       4.429333       120.5283 
 1135   0.0000       4.444833       120.9501 
 1136   0.0000       4.458547       121.3232 
 1137   0.0000       4.465231       121.5051 
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 1140   0.0000       4.493358       122.2705 
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 1145   0.0000       4.526446       123.1709 
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 1148   0.0000       4.536555       123.4459 
 1149   0.0000       4.539201       123.5179 
 1150   0.0000       4.546195       123.7083 
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 1153   0.0000       4.563347       124.1750 
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 1157   0.0000       4.579076       124.6030 
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 1160   0.0000       4.590988       124.9271 
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 1180   0.0000       4.751299       129.2894 
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 1187   0.0000       4.788548       130.3030 
 1188   0.0000       4.796296       130.5138 
 1189   0.0000       4.802666       130.6872 
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 1197   0.0000       4.857505       132.1794 
 1198   0.0000       4.863086       132.3313 
 1199   0.0000       4.887604       132.9985 
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 1205   0.0000       4.962649       135.0405 
 1206   0.0000       4.971727       135.2876 
 1207   0.0000       5.003646       136.1561 
 1208   0.0000       5.004300       136.1739 
 1209   0.0000       5.028598       136.8351 
 1210   0.0000       5.040830       137.1680 
 1211   0.0000       5.048882       137.3871 
 1212   0.0000       5.056197       137.5861 
 1213   0.0000       5.069016       137.9349 
 1214   0.0000       5.073591       138.0594 
 1215   0.0000       5.075881       138.1217 
 1216   0.0000       5.079575       138.2223 
 1217   0.0000       5.086401       138.4080 
 1218   0.0000       5.104752       138.9074 
 1219   0.0000       5.108238       139.0022 
 1220   0.0000       5.130719       139.6140 
 1221   0.0000       5.145308       140.0110 
 1222   0.0000       5.162117       140.4683 
 1223   0.0000       5.177248       140.8801 
 1224   0.0000       5.219067       142.0180 
 1225   0.0000       5.221351       142.0802 
 1226   0.0000       5.226577       142.2224 
 1227   0.0000       5.235973       142.4781 
 1228   0.0000       5.238788       142.5547 
 1229   0.0000       5.245746       142.7440 
 1230   0.0000       5.254018       142.9691 
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 1232   0.0000       5.260823       143.1543 
 1233   0.0000       5.271941       143.4568 
 1234   0.0000       5.280966       143.7024 
 1235   0.0000       5.282777       143.7517 
 1236   0.0000       5.287852       143.8898 
 1237   0.0000       5.299726       144.2129 
 1238   0.0000       5.309780       144.4865 
 1239   0.0000       5.314391       144.6119 
 1240   0.0000       5.318708       144.7294 
 1241   0.0000       5.324689       144.8922 
 1242   0.0000       5.325163       144.9051 
 1243   0.0000       5.344594       145.4338 
 1244   0.0000       5.349716       145.5732 
 1245   0.0000       5.353572       145.6781 
 1246   0.0000       5.358889       145.8228 
 1247   0.0000       5.362046       145.9087 
 1248   0.0000       5.380514       146.4112 
 1249   0.0000       5.392599       146.7401 
 1250   0.0000       5.396426       146.8442 
 1251   0.0000       5.399601       146.9306 
 1252   0.0000       5.406513       147.1187 
 1253   0.0000       5.411551       147.2558 
 1254   0.0000       5.423675       147.5857 
 1255   0.0000       5.428479       147.7164 
 1256   0.0000       5.429204       147.7361 
 1257   0.0000       5.430599       147.7741 
 1258   0.0000       5.445923       148.1911 
 1259   0.0000       5.466266       148.7447 
 1260   0.0000      23.301740       634.0726 
 1261   0.0000      23.318672       634.5333 
 1262   0.0000      23.334205       634.9560 
 1263   0.0000      23.410056       637.0200 
 1264   0.0000      23.425805       637.4486 
 1265   0.0000      23.435961       637.7249 
 1266   0.0000      23.539536       640.5433 
 1267   0.0000      23.560791       641.1217 
 1268   0.0000      23.573262       641.4611 
 1269   0.0000      23.586811       641.8297 
 1270   0.0000      23.595718       642.0721 
 1271   0.0000      23.601813       642.2380 
 1272   0.0000      23.609492       642.4469 
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 1274   0.0000      23.630658       643.0229 
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 1276   0.0000      23.653715       643.6503 
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 1280   0.0000      23.692899       644.7166 
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 1282   0.0000      23.734655       645.8528 
 1283   0.0000      23.743367       646.0899 
 1284   0.0000      23.748143       646.2198 
 1285   0.0000      23.755172       646.4111 
 1286   0.0000      23.769871       646.8111 
 1287   0.0000      23.791912       647.4108 
 1288   0.0000      23.804061       647.7414 
 1289   0.0000      23.903439       650.4456 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.200780
   1 C :   -0.114854
   2 C :   -0.198514
   3 C :   -0.123721
   4 C :   -0.174158
   5 H :    0.082600
   6 H :    0.088410
   7 H :    0.075994
   8 H :    0.087960
   9 H :    0.067720
  10 H :    0.090592
  11 H :    0.071390
  12 H :    0.080253
  13 H :    0.085493
  14 H :    0.079476
  15 C :   -0.191849
  16 C :   -0.148143
  17 C :   -0.163186
  18 C :   -0.177195
  19 C :   -0.122606
  20 H :    0.078505
  21 H :    0.092210
  22 H :    0.078568
  23 H :    0.097799
  24 H :    0.066703
  25 H :    0.071794
  26 H :    0.079634
  27 H :    0.080768
  28 H :    0.081848
  29 H :    0.083077
  30 C :   -0.091307
  31 C :   -0.146347
  32 C :   -0.137238
  33 C :   -0.143005
  34 C :   -0.290277
  35 H :    0.070221
  36 H :    0.041581
  37 H :    0.072873
  38 H :    0.098420
  39 H :    0.087210
  40 H :    0.063216
  41 H :    0.091604
  42 H :    0.088603
  43 H :    0.106990
  44 H :    0.087661
  45 C :   -0.224385
  46 C :   -0.108528
  47 C :   -0.169919
  48 C :   -0.138647
  49 C :   -0.179448
  50 H :    0.088281
  51 H :    0.097621
  52 H :    0.051570
  53 H :    0.078726
  54 H :    0.093815
  55 H :    0.090271
  56 H :    0.063692
  57 H :    0.087545
  58 H :    0.078168
  59 H :    0.091131
  60 C :   -0.180701
  61 C :   -0.125629
  62 C :   -0.190522
  63 C :   -0.125626
  64 C :   -0.160699
  65 H :    0.084106
  66 H :    0.080629
  67 H :    0.081852
  68 H :    0.078774
  69 H :    0.076958
  70 H :    0.087068
  71 H :    0.076479
  72 H :    0.037784
  73 H :    0.104678
  74 H :    0.069295
  75 C :   -0.168612
  76 C :   -0.144796
  77 C :   -0.154687
  78 C :   -0.180672
  79 C :   -0.156626
  80 H :    0.081885
  81 H :    0.070317
  82 H :    0.073831
  83 H :    0.081291
  84 H :    0.078315
  85 H :    0.087630
  86 H :    0.080566
  87 H :    0.085119
  88 H :    0.069518
  89 H :    0.096592
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.242676
   1 C :   -0.225677
   2 C :   -0.239488
   3 C :   -0.244748
   4 C :   -0.239426
   5 H :    0.123617
   6 H :    0.119578
   7 H :    0.116315
   8 H :    0.123706
   9 H :    0.126970
  10 H :    0.106396
  11 H :    0.118596
  12 H :    0.124851
  13 H :    0.114117
  14 H :    0.119042
  15 C :   -0.236372
  16 C :   -0.243039
  17 C :   -0.252365
  18 C :   -0.264760
  19 C :   -0.235876
  20 H :    0.121368
  21 H :    0.127151
  22 H :    0.120797
  23 H :    0.122293
  24 H :    0.117348
  25 H :    0.114754
  26 H :    0.121642
  27 H :    0.125489
  28 H :    0.130146
  29 H :    0.123560
  30 C :   -0.230429
  31 C :   -0.225290
  32 C :   -0.259503
  33 C :   -0.248855
  34 C :   -0.242584
  35 H :    0.121367
  36 H :    0.108746
  37 H :    0.121178
  38 H :    0.122128
  39 H :    0.130154
  40 H :    0.124165
  41 H :    0.127421
  42 H :    0.125885
  43 H :    0.111470
  44 H :    0.118744
  45 C :   -0.258516
  46 C :   -0.232329
  47 C :   -0.218616
  48 C :   -0.241656
  49 C :   -0.247123
  50 H :    0.123891
  51 H :    0.124334
  52 H :    0.113350
  53 H :    0.132225
  54 H :    0.114051
  55 H :    0.118751
  56 H :    0.121637
  57 H :    0.107870
  58 H :    0.123681
  59 H :    0.117673
  60 C :   -0.257000
  61 C :   -0.225858
  62 C :   -0.243449
  63 C :   -0.247499
  64 C :   -0.233429
  65 H :    0.123253
  66 H :    0.124325
  67 H :    0.119022
  68 H :    0.116070
  69 H :    0.118612
  70 H :    0.112142
  71 H :    0.125648
  72 H :    0.123275
  73 H :    0.119064
  74 H :    0.131061
  75 C :   -0.247549
  76 C :   -0.252170
  77 C :   -0.255956
  78 C :   -0.234653
  79 C :   -0.229552
  80 H :    0.116260
  81 H :    0.119603
  82 H :    0.127390
  83 H :    0.125201
  84 H :    0.128359
  85 H :    0.120895
  86 H :    0.123600
  87 H :    0.115689
  88 H :    0.122170
  89 H :    0.118346

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.789291  s :     2.789291
      pz      :     1.015133  p :     3.025164
      px      :     1.009812
      py      :     1.000218
      dz2     :     0.075219  d :     0.389791
      dxz     :     0.079467
      dyz     :     0.072044
      dx2y2   :     0.059328
      dxy     :     0.103734
      f0      :     0.004777  f :     0.038432
      f+1     :     0.005513
      f-1     :     0.005723
      f+2     :     0.003898
      f-2     :     0.005710
      f+3     :     0.006967
      f-3     :     0.005844
  1 C s       :     2.782526  s :     2.782526
      pz      :     1.019115  p :     3.034717
      px      :     1.016750
      py      :     0.998851
      dz2     :     0.084852  d :     0.370675
      dxz     :     0.052309
      dyz     :     0.074793
      dx2y2   :     0.088343
      dxy     :     0.070379
      f0      :     0.004102  f :     0.037759
      f+1     :     0.005518
      f-1     :     0.004710
      f+2     :     0.007115
      f-2     :     0.004686
      f+3     :     0.006645
      f-3     :     0.004983
  2 C s       :     2.772878  s :     2.772878
      pz      :     1.024869  p :     3.033455
      px      :     1.014718
      py      :     0.993868
      dz2     :     0.051464  d :     0.394221
      dxz     :     0.079927
      dyz     :     0.082492
      dx2y2   :     0.091554
      dxy     :     0.088784
      f0      :     0.003407  f :     0.038934
      f+1     :     0.004666
      f-1     :     0.004278
      f+2     :     0.006253
      f-2     :     0.005665
      f+3     :     0.007678
      f-3     :     0.006987
  3 C s       :     2.780737  s :     2.780737
      pz      :     1.010503  p :     3.024086
      px      :     1.006859
      py      :     1.006723
      dz2     :     0.045798  d :     0.399423
      dxz     :     0.102410
      dyz     :     0.085447
      dx2y2   :     0.101274
      dxy     :     0.064494
      f0      :     0.004235  f :     0.040502
      f+1     :     0.006544
      f-1     :     0.004984
      f+2     :     0.006293
      f-2     :     0.004102
      f+3     :     0.006467
      f-3     :     0.007878
  4 C s       :     2.781474  s :     2.781474
      pz      :     1.016169  p :     3.028015
      px      :     1.006768
      py      :     1.005079
      dz2     :     0.105439  d :     0.390422
      dxz     :     0.032166
      dyz     :     0.072684
      dx2y2   :     0.102026
      dxy     :     0.078107
      f0      :     0.004928  f :     0.039515
      f+1     :     0.002488
      f-1     :     0.005393
      f+2     :     0.006003
      f-2     :     0.008140
      f+3     :     0.005555
      f-3     :     0.007008
  5 H s       :     0.821725  s :     0.821725
      pz      :     0.012387  p :     0.054657
      px      :     0.020124
      py      :     0.022146
  6 H s       :     0.823662  s :     0.823662
      pz      :     0.027261  p :     0.056760
      px      :     0.014827
      py      :     0.014673
  7 H s       :     0.820600  s :     0.820600
      pz      :     0.014426  p :     0.063085
      px      :     0.033542
      py      :     0.015117
  8 H s       :     0.816497  s :     0.816497
      pz      :     0.029608  p :     0.059797
      px      :     0.015164
      py      :     0.015025
  9 H s       :     0.816693  s :     0.816693
      pz      :     0.021217  p :     0.056337
      px      :     0.020369
      py      :     0.014752
 10 H s       :     0.824896  s :     0.824896
      pz      :     0.032813  p :     0.068708
      px      :     0.016370
      py      :     0.019525
 11 H s       :     0.821552  s :     0.821552
      pz      :     0.020857  p :     0.059852
      px      :     0.012590
      py      :     0.026404
 12 H s       :     0.822180  s :     0.822180
      pz      :     0.020378  p :     0.052969
      px      :     0.021711
      py      :     0.010880
 13 H s       :     0.825400  s :     0.825400
      pz      :     0.034242  p :     0.060483
      px      :     0.013080
      py      :     0.013161
 14 H s       :     0.822866  s :     0.822866
      pz      :     0.013707  p :     0.058092
      px      :     0.031120
      py      :     0.013265
 15 C s       :     2.772021  s :     2.772021
      pz      :     1.002589  p :     3.010192
      px      :     1.003989
      py      :     1.003614
      dz2     :     0.080755  d :     0.412848
      dxz     :     0.043884
      dyz     :     0.123266
      dx2y2   :     0.107759
      dxy     :     0.057184
      f0      :     0.005500  f :     0.041311
      f+1     :     0.006108
      f-1     :     0.006571
      f+2     :     0.005342
      f-2     :     0.006814
      f+3     :     0.006326
      f-3     :     0.004651
 16 C s       :     2.752118  s :     2.752118
      pz      :     1.007224  p :     3.035263
      px      :     1.020655
      py      :     1.007384
      dz2     :     0.070382  d :     0.411363
      dxz     :     0.100596
      dyz     :     0.092177
      dx2y2   :     0.065233
      dxy     :     0.082975
      f0      :     0.009928  f :     0.044294
      f+1     :     0.004197
      f-1     :     0.007789
      f+2     :     0.006537
      f-2     :     0.005612
      f+3     :     0.003889
      f-3     :     0.006344
 17 C s       :     2.742294  s :     2.742294
      pz      :     1.007292  p :     3.031356
      px      :     1.028705
      py      :     0.995360
      dz2     :     0.103080  d :     0.432609
      dxz     :     0.071962
      dyz     :     0.105875
      dx2y2   :     0.032444
      dxy     :     0.119249
      f0      :     0.007187  f :     0.046106
      f+1     :     0.006347
      f-1     :     0.009736
      f+2     :     0.007150
      f-2     :     0.007653
      f+3     :     0.002857
      f-3     :     0.005176
 18 C s       :     2.742792  s :     2.742792
      pz      :     0.994641  p :     3.021546
      px      :     1.006069
      py      :     1.020836
      dz2     :     0.087090  d :     0.452061
      dxz     :     0.091556
      dyz     :     0.099955
      dx2y2   :     0.100209
      dxy     :     0.073251
      f0      :     0.004926  f :     0.048361
      f+1     :     0.004868
      f-1     :     0.011577
      f+2     :     0.006012
      f-2     :     0.007183
      f+3     :     0.008920
      f-3     :     0.004875
 19 C s       :     2.763622  s :     2.763622
      pz      :     0.998876  p :     3.016959
      px      :     1.005656
      py      :     1.012427
      dz2     :     0.081190  d :     0.410211
      dxz     :     0.079867
      dyz     :     0.095539
      dx2y2   :     0.045745
      dxy     :     0.107870
      f0      :     0.007979  f :     0.045085
      f+1     :     0.002965
      f-1     :     0.009533
      f+2     :     0.008076
      f-2     :     0.006058
      f+3     :     0.003490
      f-3     :     0.006985
 20 H s       :     0.819854  s :     0.819854
      pz      :     0.023875  p :     0.058778
      px      :     0.013623
      py      :     0.021280
 21 H s       :     0.819779  s :     0.819779
      pz      :     0.011127  p :     0.053070
      px      :     0.031792
      py      :     0.010152
 22 H s       :     0.813962  s :     0.813962
      pz      :     0.017118  p :     0.065241
      px      :     0.024543
      py      :     0.023581
 23 H s       :     0.817711  s :     0.817711
      pz      :     0.020109  p :     0.059997
      px      :     0.027747
      py      :     0.012140
 24 H s       :     0.817197  s :     0.817197
      pz      :     0.017636  p :     0.065455
      px      :     0.026415
      py      :     0.021405
 25 H s       :     0.822040  s :     0.822040
      pz      :     0.013524  p :     0.063206
      px      :     0.027558
      py      :     0.022124
 26 H s       :     0.814919  s :     0.814919
      pz      :     0.027547  p :     0.063439
      px      :     0.021467
      py      :     0.014425
 27 H s       :     0.819347  s :     0.819347
      pz      :     0.015112  p :     0.055163
      px      :     0.028804
      py      :     0.011248
 28 H s       :     0.815289  s :     0.815289
      pz      :     0.017175  p :     0.054565
      px      :     0.022795
      py      :     0.014594
 29 H s       :     0.816897  s :     0.816897
      pz      :     0.015017  p :     0.059543
      px      :     0.025750
      py      :     0.018777
 30 C s       :     2.774291  s :     2.774291
      pz      :     1.013980  p :     3.041078
      px      :     1.025419
      py      :     1.001679
      dz2     :     0.082050  d :     0.376684
      dxz     :     0.087608
      dyz     :     0.061232
      dx2y2   :     0.054370
      dxy     :     0.091424
      f0      :     0.006805  f :     0.038375
      f+1     :     0.004613
      f-1     :     0.007566
      f+2     :     0.005965
      f-2     :     0.003761
      f+3     :     0.004339
      f-3     :     0.005326
 31 C s       :     2.783463  s :     2.783463
      pz      :     1.008445  p :     3.017456
      px      :     1.016487
      py      :     0.992525
      dz2     :     0.082824  d :     0.386709
      dxz     :     0.049528
      dyz     :     0.083911
      dx2y2   :     0.099832
      dxy     :     0.070615
      f0      :     0.004008  f :     0.037662
      f+1     :     0.003040
      f-1     :     0.006077
      f+2     :     0.007251
      f-2     :     0.005642
      f+3     :     0.006099
      f-3     :     0.005545
 32 C s       :     2.768768  s :     2.768768
      pz      :     1.017966  p :     3.021431
      px      :     1.003568
      py      :     0.999896
      dz2     :     0.078863  d :     0.424729
      dxz     :     0.092785
      dyz     :     0.096435
      dx2y2   :     0.048904
      dxy     :     0.107742
      f0      :     0.009197  f :     0.044575
      f+1     :     0.003517
      f-1     :     0.006287
      f+2     :     0.008923
      f-2     :     0.006079
      f+3     :     0.004592
      f-3     :     0.005979
 33 C s       :     2.772420  s :     2.772420
      pz      :     1.019502  p :     3.026463
      px      :     1.007509
      py      :     0.999452
      dz2     :     0.082308  d :     0.407615
      dxz     :     0.075842
      dyz     :     0.084509
      dx2y2   :     0.100690
      dxy     :     0.064267
      f0      :     0.004527  f :     0.042357
      f+1     :     0.006166
      f-1     :     0.007065
      f+2     :     0.007793
      f-2     :     0.005726
      f+3     :     0.007092
      f-3     :     0.003990
 34 C s       :     2.782082  s :     2.782082
      pz      :     1.014679  p :     3.032851
      px      :     1.028589
      py      :     0.989583
      dz2     :     0.087751  d :     0.389673
      dxz     :     0.062241
      dyz     :     0.101492
      dx2y2   :     0.053016
      dxy     :     0.085173
      f0      :     0.006094  f :     0.037978
      f+1     :     0.004799
      f-1     :     0.008328
      f+2     :     0.004093
      f-2     :     0.005876
      f+3     :     0.003198
      f-3     :     0.005590
 35 H s       :     0.823650  s :     0.823650
      pz      :     0.019681  p :     0.054983
      px      :     0.023267
      py      :     0.012035
 36 H s       :     0.818468  s :     0.818468
      pz      :     0.018386  p :     0.072786
      px      :     0.025712
      py      :     0.028688
 37 H s       :     0.817679  s :     0.817679
      pz      :     0.016956  p :     0.061142
      px      :     0.030435
      py      :     0.013751
 38 H s       :     0.823037  s :     0.823037
      pz      :     0.030462  p :     0.054835
      px      :     0.010965
      py      :     0.013409
 39 H s       :     0.818930  s :     0.818930
      pz      :     0.013053  p :     0.050916
      px      :     0.018740
      py      :     0.019123
 40 H s       :     0.818038  s :     0.818038
      pz      :     0.017185  p :     0.057797
      px      :     0.025605
      py      :     0.015007
 41 H s       :     0.815152  s :     0.815152
      pz      :     0.025891  p :     0.057427
      px      :     0.019075
      py      :     0.012461
 42 H s       :     0.820037  s :     0.820037
      pz      :     0.011246  p :     0.054078
      px      :     0.031037
      py      :     0.011796
 43 H s       :     0.825752  s :     0.825752
      pz      :     0.024526  p :     0.062778
      px      :     0.018941
      py      :     0.019311
 44 H s       :     0.826134  s :     0.826134
      pz      :     0.011578  p :     0.055121
      px      :     0.027127
      py      :     0.016417
 45 C s       :     2.775594  s :     2.775594
      pz      :     0.983105  p :     3.022545
      px      :     1.014004
      py      :     1.025436
      dz2     :     0.064494  d :     0.418516
      dxz     :     0.101400
      dyz     :     0.113491
      dx2y2   :     0.070224
      dxy     :     0.068907
      f0      :     0.004982  f :     0.041861
      f+1     :     0.010999
      f-1     :     0.004032
      f+2     :     0.005507
      f-2     :     0.005593
      f+3     :     0.006550
      f-3     :     0.004199
 46 C s       :     2.768638  s :     2.768638
      pz      :     0.996548  p :     3.036115
      px      :     1.019208
      py      :     1.020358
      dz2     :     0.098767  d :     0.387347
      dxz     :     0.094678
      dyz     :     0.064495
      dx2y2   :     0.069733
      dxy     :     0.059675
      f0      :     0.005232  f :     0.040229
      f+1     :     0.008985
      f-1     :     0.005818
      f+2     :     0.006761
      f-2     :     0.006287
      f+3     :     0.001841
      f-3     :     0.005306
 47 C s       :     2.767555  s :     2.767555
      pz      :     0.988263  p :     3.031318
      px      :     1.009470
      py      :     1.033586
      dz2     :     0.074725  d :     0.381918
      dxz     :     0.108330
      dyz     :     0.066616
      dx2y2   :     0.078900
      dxy     :     0.053348
      f0      :     0.008392  f :     0.037825
      f+1     :     0.005303
      f-1     :     0.004968
      f+2     :     0.004993
      f-2     :     0.004949
      f+3     :     0.005178
      f-3     :     0.004043
 48 C s       :     2.757637  s :     2.757637
      pz      :     1.012007  p :     3.035012
      px      :     1.009793
      py      :     1.013212
      dz2     :     0.086353  d :     0.407537
      dxz     :     0.112628
      dyz     :     0.058149
      dx2y2   :     0.092204
      dxy     :     0.058202
      f0      :     0.008181  f :     0.041470
      f+1     :     0.006119
      f-1     :     0.006773
      f+2     :     0.004022
      f-2     :     0.006760
      f+3     :     0.004756
      f-3     :     0.004860
 49 C s       :     2.765057  s :     2.765057
      pz      :     1.008498  p :     3.025212
      px      :     0.999575
      py      :     1.017138
      dz2     :     0.108584  d :     0.414373
      dxz     :     0.095495
      dyz     :     0.063564
      dx2y2   :     0.041061
      dxy     :     0.105669
      f0      :     0.006396  f :     0.042481
      f+1     :     0.009210
      f-1     :     0.007537
      f+2     :     0.006754
      f-2     :     0.005270
      f+3     :     0.004046
      f-3     :     0.003268
 50 H s       :     0.821403  s :     0.821403
      pz      :     0.019391  p :     0.054706
      px      :     0.012955
      py      :     0.022359
 51 H s       :     0.822957  s :     0.822957
      pz      :     0.020859  p :     0.052709
      px      :     0.010253
      py      :     0.021596
 52 H s       :     0.818628  s :     0.818628
      pz      :     0.016303  p :     0.068023
      px      :     0.030756
      py      :     0.020964
 53 H s       :     0.812826  s :     0.812826
      pz      :     0.012910  p :     0.054949
      px      :     0.011900
      py      :     0.030139
 54 H s       :     0.822598  s :     0.822598
      pz      :     0.022482  p :     0.063352
      px      :     0.024165
      py      :     0.016705
 55 H s       :     0.817123  s :     0.817123
      pz      :     0.016534  p :     0.064127
      px      :     0.015597
      py      :     0.031995
 56 H s       :     0.820613  s :     0.820613
      pz      :     0.013229  p :     0.057750
      px      :     0.012167
      py      :     0.032354
 57 H s       :     0.822439  s :     0.822439
      pz      :     0.025258  p :     0.069691
      px      :     0.025899
      py      :     0.018534
 58 H s       :     0.819206  s :     0.819206
      pz      :     0.013022  p :     0.057113
      px      :     0.015069
      py      :     0.029023
 59 H s       :     0.822534  s :     0.822534
      pz      :     0.012526  p :     0.059793
      px      :     0.024867
      py      :     0.022400
 60 C s       :     2.785004  s :     2.785004
      pz      :     1.010897  p :     3.016419
      px      :     0.994477
      py      :     1.011045
      dz2     :     0.079714  d :     0.415128
      dxz     :     0.068507
      dyz     :     0.065040
      dx2y2   :     0.094658
      dxy     :     0.107209
      f0      :     0.004204  f :     0.040448
      f+1     :     0.003067
      f-1     :     0.005769
      f+2     :     0.004263
      f-2     :     0.006834
      f+3     :     0.008896
      f-3     :     0.007416
 61 C s       :     2.770731  s :     2.770731
      pz      :     1.025360  p :     3.025474
      px      :     0.995175
      py      :     1.004939
      dz2     :     0.072683  d :     0.389594
      dxz     :     0.073810
      dyz     :     0.059378
      dx2y2   :     0.087244
      dxy     :     0.096479
      f0      :     0.004508  f :     0.040060
      f+1     :     0.004660
      f-1     :     0.004648
      f+2     :     0.005818
      f-2     :     0.005060
      f+3     :     0.007718
      f-3     :     0.007648
 62 C s       :     2.759286  s :     2.759286
      pz      :     1.023345  p :     3.036834
      px      :     0.996734
      py      :     1.016754
      dz2     :     0.063735  d :     0.403940
      dxz     :     0.071061
      dyz     :     0.083688
      dx2y2   :     0.098926
      dxy     :     0.086530
      f0      :     0.003773  f :     0.043389
      f+1     :     0.004651
      f-1     :     0.005074
      f+2     :     0.007474
      f-2     :     0.005243
      f+3     :     0.007042
      f-3     :     0.010131
 63 C s       :     2.781166  s :     2.781166
      pz      :     1.006609  p :     3.019806
      px      :     0.996686
      py      :     1.016510
      dz2     :     0.054200  d :     0.405368
      dxz     :     0.092704
      dyz     :     0.070693
      dx2y2   :     0.093091
      dxy     :     0.094680
      f0      :     0.003202  f :     0.041160
      f+1     :     0.004639
      f-1     :     0.006776
      f+2     :     0.005019
      f-2     :     0.005360
      f+3     :     0.006661
      f-3     :     0.009504
 64 C s       :     2.794557  s :     2.794557
      pz      :     1.014942  p :     3.024045
      px      :     1.009871
      py      :     0.999232
      dz2     :     0.043739  d :     0.377241
      dxz     :     0.049501
      dyz     :     0.104786
      dx2y2   :     0.082011
      dxy     :     0.097204
      f0      :     0.003801  f :     0.037586
      f+1     :     0.003123
      f-1     :     0.004231
      f+2     :     0.003578
      f-2     :     0.005272
      f+3     :     0.010647
      f-3     :     0.006936
 65 H s       :     0.823180  s :     0.823180
      pz      :     0.015202  p :     0.053566
      px      :     0.023473
      py      :     0.014891
 66 H s       :     0.823886  s :     0.823886
      pz      :     0.028315  p :     0.051788
      px      :     0.012494
      py      :     0.010979
 67 H s       :     0.820059  s :     0.820059
      pz      :     0.019087  p :     0.060919
      px      :     0.017338
      py      :     0.024494
 68 H s       :     0.819606  s :     0.819606
      pz      :     0.032537  p :     0.064323
      px      :     0.017177
      py      :     0.014609
 69 H s       :     0.816463  s :     0.816463
      pz      :     0.023460  p :     0.064925
      px      :     0.016229
      py      :     0.025236
 70 H s       :     0.825116  s :     0.825116
      pz      :     0.031760  p :     0.062741
      px      :     0.016154
      py      :     0.014828
 71 H s       :     0.822532  s :     0.822532
      pz      :     0.025693  p :     0.051820
      px      :     0.015152
      py      :     0.010975
 72 H s       :     0.817108  s :     0.817108
      pz      :     0.024034  p :     0.059617
      px      :     0.020873
      py      :     0.014710
 73 H s       :     0.821723  s :     0.821723
      pz      :     0.025963  p :     0.059213
      px      :     0.012592
      py      :     0.020658
 74 H s       :     0.818960  s :     0.818960
      pz      :     0.025199  p :     0.049979
      px      :     0.009794
      py      :     0.014986
 75 C s       :     2.770612  s :     2.770612
      pz      :     1.013458  p :     3.033488
      px      :     1.017518
      py      :     1.002512
      dz2     :     0.079050  d :     0.402956
      dxz     :     0.083228
      dyz     :     0.092671
      dx2y2   :     0.060950
      dxy     :     0.087057
      f0      :     0.007651  f :     0.040492
      f+1     :     0.004590
      f-1     :     0.007293
      f+2     :     0.005768
      f-2     :     0.004799
      f+3     :     0.003910
      f-3     :     0.006481
 76 C s       :     2.777112  s :     2.777112
      pz      :     1.002370  p :     3.007473
      px      :     1.000042
      py      :     1.005062
      dz2     :     0.102103  d :     0.423628
      dxz     :     0.081905
      dyz     :     0.089694
      dx2y2   :     0.049014
      dxy     :     0.100911
      f0      :     0.006618  f :     0.043957
      f+1     :     0.004743
      f-1     :     0.011560
      f+2     :     0.007115
      f-2     :     0.004261
      f+3     :     0.003428
      f-3     :     0.006233
 77 C s       :     2.762754  s :     2.762754
      pz      :     1.001898  p :     3.033319
      px      :     1.012620
      py      :     1.018800
      dz2     :     0.097294  d :     0.415674
      dxz     :     0.051565
      dyz     :     0.089655
      dx2y2   :     0.104496
      dxy     :     0.072664
      f0      :     0.003747  f :     0.044210
      f+1     :     0.005859
      f-1     :     0.009192
      f+2     :     0.005531
      f-2     :     0.007310
      f+3     :     0.007793
      f-3     :     0.004777
 78 C s       :     2.782471  s :     2.782471
      pz      :     1.005288  p :     3.021236
      px      :     1.018671
      py      :     0.997277
      dz2     :     0.086604  d :     0.392135
      dxz     :     0.070669
      dyz     :     0.089803
      dx2y2   :     0.040403
      dxy     :     0.104656
      f0      :     0.007690  f :     0.038811
      f+1     :     0.003521
      f-1     :     0.006245
      f+2     :     0.007189
      f-2     :     0.005169
      f+3     :     0.003051
      f-3     :     0.005946
 79 C s       :     2.784175  s :     2.784175
      pz      :     1.005635  p :     3.030636
      px      :     1.016024
      py      :     1.008977
      dz2     :     0.088572  d :     0.375833
      dxz     :     0.039261
      dyz     :     0.091705
      dx2y2   :     0.098849
      dxy     :     0.057447
      f0      :     0.005279  f :     0.038908
      f+1     :     0.005311
      f-1     :     0.006328
      f+2     :     0.005869
      f-2     :     0.004983
      f+3     :     0.007358
      f-3     :     0.003778
 80 H s       :     0.818780  s :     0.818780
      pz      :     0.020787  p :     0.064960
      px      :     0.027495
      py      :     0.016678
 81 H s       :     0.821485  s :     0.821485
      pz      :     0.013796  p :     0.058912
      px      :     0.027500
      py      :     0.017615
 82 H s       :     0.822813  s :     0.822813
      pz      :     0.015136  p :     0.049797
      px      :     0.022856
      py      :     0.011804
 83 H s       :     0.820908  s :     0.820908
      pz      :     0.010826  p :     0.053891
      px      :     0.022490
      py      :     0.020575
 84 H s       :     0.812642  s :     0.812642
      pz      :     0.028408  p :     0.058999
      px      :     0.017212
      py      :     0.013379
 85 H s       :     0.819939  s :     0.819939
      pz      :     0.013288  p :     0.059166
      px      :     0.033424
      py      :     0.012455
 86 H s       :     0.821385  s :     0.821385
      pz      :     0.014295  p :     0.055015
      px      :     0.022593
      py      :     0.018127
 87 H s       :     0.823501  s :     0.823501
      pz      :     0.014198  p :     0.060810
      px      :     0.025241
      py      :     0.021372
 88 H s       :     0.819717  s :     0.819717
      pz      :     0.012590  p :     0.058113
      px      :     0.033008
      py      :     0.012516
 89 H s       :     0.821349  s :     0.821349
      pz      :     0.029835  p :     0.060305
      px      :     0.014184
      py      :     0.016285


                      *****************************
                      * 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      6.2008     6.0000    -0.2008     3.9104     3.9104    -0.0000
  1 C      6.1149     6.0000    -0.1149     3.9076     3.9076    -0.0000
  2 C      6.1985     6.0000    -0.1985     3.8855     3.8855     0.0000
  3 C      6.1237     6.0000    -0.1237     3.8909     3.8909    -0.0000
  4 C      6.1742     6.0000    -0.1742     3.8976     3.8976    -0.0000
  5 H      0.9174     1.0000     0.0826     0.9747     0.9747    -0.0000
  6 H      0.9116     1.0000     0.0884     0.9737     0.9737    -0.0000
  7 H      0.9240     1.0000     0.0760     0.9847     0.9847    -0.0000
  8 H      0.9120     1.0000     0.0880     0.9788     0.9788    -0.0000
  9 H      0.9323     1.0000     0.0677     0.9791     0.9791    -0.0000
 10 H      0.9094     1.0000     0.0906     0.9800     0.9800     0.0000
 11 H      0.9286     1.0000     0.0714     0.9864     0.9864    -0.0000
 12 H      0.9197     1.0000     0.0803     0.9753     0.9753     0.0000
 13 H      0.9145     1.0000     0.0855     0.9742     0.9742    -0.0000
 14 H      0.9205     1.0000     0.0795     0.9751     0.9751    -0.0000
 15 C      6.1918     6.0000    -0.1918     3.9213     3.9213    -0.0000
 16 C      6.1481     6.0000    -0.1481     3.8752     3.8752    -0.0000
 17 C      6.1632     6.0000    -0.1632     3.8486     3.8486     0.0000
 18 C      6.1772     6.0000    -0.1772     3.9149     3.9149    -0.0000
 19 C      6.1226     6.0000    -0.1226     3.9162     3.9162    -0.0000
 20 H      0.9215     1.0000     0.0785     0.9786     0.9786    -0.0000
 21 H      0.9078     1.0000     0.0922     0.9710     0.9710     0.0000
 22 H      0.9214     1.0000     0.0786     0.9822     0.9822    -0.0000
 23 H      0.9022     1.0000     0.0978     0.9672     0.9672     0.0000
 24 H      0.9333     1.0000     0.0667     0.9758     0.9758    -0.0000
 25 H      0.9282     1.0000     0.0718     0.9874     0.9874     0.0000
 26 H      0.9204     1.0000     0.0796     0.9714     0.9714    -0.0000
 27 H      0.9192     1.0000     0.0808     0.9727     0.9727     0.0000
 28 H      0.9182     1.0000     0.0818     0.9775     0.9775    -0.0000
 29 H      0.9169     1.0000     0.0831     0.9772     0.9772    -0.0000
 30 C      6.0913     6.0000    -0.0913     3.8522     3.8522    -0.0000
 31 C      6.1463     6.0000    -0.1463     3.9291     3.9291     0.0000
 32 C      6.1372     6.0000    -0.1372     3.9209     3.9209    -0.0000
 33 C      6.1430     6.0000    -0.1430     3.8470     3.8470     0.0000
 34 C      6.2903     6.0000    -0.2903     3.8803     3.8803    -0.0000
 35 H      0.9298     1.0000     0.0702     0.9813     0.9813    -0.0000
 36 H      0.9584     1.0000     0.0416     1.0204     1.0204    -0.0000
 37 H      0.9271     1.0000     0.0729     0.9742     0.9742     0.0000
 38 H      0.9016     1.0000     0.0984     0.9769     0.9769     0.0000
 39 H      0.9128     1.0000     0.0872     0.9753     0.9753    -0.0000
 40 H      0.9368     1.0000     0.0632     0.9828     0.9828    -0.0000
 41 H      0.9084     1.0000     0.0916     0.9726     0.9726     0.0000
 42 H      0.9114     1.0000     0.0886     0.9709     0.9709     0.0000
 43 H      0.8930     1.0000     0.1070     0.9579     0.9579     0.0000
 44 H      0.9123     1.0000     0.0877     0.9697     0.9697    -0.0000
 45 C      6.2244     6.0000    -0.2244     3.8768     3.8768    -0.0000
 46 C      6.1085     6.0000    -0.1085     3.8633     3.8633    -0.0000
 47 C      6.1699     6.0000    -0.1699     3.9399     3.9399    -0.0000
 48 C      6.1386     6.0000    -0.1386     3.8561     3.8561    -0.0000
 49 C      6.1794     6.0000    -0.1794     3.8962     3.8962    -0.0000
 50 H      0.9117     1.0000     0.0883     0.9639     0.9639    -0.0000
 51 H      0.9024     1.0000     0.0976     0.9673     0.9673     0.0000
 52 H      0.9484     1.0000     0.0516     1.0111     1.0111    -0.0000
 53 H      0.9213     1.0000     0.0787     0.9740     0.9740     0.0000
 54 H      0.9062     1.0000     0.0938     0.9796     0.9796    -0.0000
 55 H      0.9097     1.0000     0.0903     0.9756     0.9756    -0.0000
 56 H      0.9363     1.0000     0.0637     0.9780     0.9780    -0.0000
 57 H      0.9125     1.0000     0.0875     0.9794     0.9794     0.0000
 58 H      0.9218     1.0000     0.0782     0.9734     0.9734    -0.0000
 59 H      0.9089     1.0000     0.0911     0.9687     0.9687    -0.0000
 60 C      6.1807     6.0000    -0.1807     3.8962     3.8962    -0.0000
 61 C      6.1256     6.0000    -0.1256     3.8986     3.8986    -0.0000
 62 C      6.1905     6.0000    -0.1905     3.9181     3.9181    -0.0000
 63 C      6.1256     6.0000    -0.1256     3.8577     3.8577    -0.0000
 64 C      6.1607     6.0000    -0.1607     3.9153     3.9153    -0.0000
 65 H      0.9159     1.0000     0.0841     0.9736     0.9736    -0.0000
 66 H      0.9194     1.0000     0.0806     0.9722     0.9722     0.0000
 67 H      0.9181     1.0000     0.0819     0.9791     0.9791    -0.0000
 68 H      0.9212     1.0000     0.0788     0.9795     0.9795    -0.0000
 69 H      0.9230     1.0000     0.0770     0.9785     0.9785    -0.0000
 70 H      0.9129     1.0000     0.0871     0.9731     0.9731    -0.0000
 71 H      0.9235     1.0000     0.0765     0.9788     0.9788    -0.0000
 72 H      0.9622     1.0000     0.0378     0.9969     0.9969    -0.0000
 73 H      0.8953     1.0000     0.1047     0.9781     0.9781    -0.0000
 74 H      0.9307     1.0000     0.0693     0.9790     0.9790     0.0000
 75 C      6.1686     6.0000    -0.1686     3.8881     3.8881    -0.0000
 76 C      6.1448     6.0000    -0.1448     3.8925     3.8925     0.0000
 77 C      6.1547     6.0000    -0.1547     3.9007     3.9007    -0.0000
 78 C      6.1807     6.0000    -0.1807     3.8967     3.8967     0.0000
 79 C      6.1566     6.0000    -0.1566     3.8812     3.8812    -0.0000
 80 H      0.9181     1.0000     0.0819     0.9808     0.9808     0.0000
 81 H      0.9297     1.0000     0.0703     0.9792     0.9792     0.0000
 82 H      0.9262     1.0000     0.0738     0.9720     0.9720     0.0000
 83 H      0.9187     1.0000     0.0813     0.9782     0.9782     0.0000
 84 H      0.9217     1.0000     0.0783     0.9768     0.9768     0.0000
 85 H      0.9124     1.0000     0.0876     0.9746     0.9746     0.0000
 86 H      0.9194     1.0000     0.0806     0.9715     0.9715    -0.0000
 87 H      0.9149     1.0000     0.0851     0.9774     0.9774     0.0000
 88 H      0.9305     1.0000     0.0695     0.9822     0.9822     0.0000
 89 H      0.9034     1.0000     0.0966     0.9774     0.9774     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9874 B(  0-C ,  4-C ) :   0.9643 B(  0-C ,  5-H ) :   0.9995 
B(  0-C ,  6-H ) :   0.9910 B(  1-C ,  2-C ) :   0.9723 B(  1-C ,  7-H ) :   0.9878 
B(  1-C ,  8-H ) :   0.9841 B(  2-C ,  3-C ) :   0.9627 B(  2-C ,  9-H ) :   0.9936 
B(  2-C , 10-H ) :   0.9884 B(  3-C ,  4-C ) :   0.9808 B(  3-C , 11-H ) :   0.9943 
B(  3-C , 12-H ) :   0.9887 B(  4-C , 13-H ) :   0.9909 B(  4-C , 14-H ) :   1.0001 
B( 15-C , 16-C ) :   0.9734 B( 15-C , 19-C ) :   0.9834 B( 15-C , 20-H ) :   0.9970 
B( 15-C , 21-H ) :   0.9900 B( 16-C , 17-C ) :   0.9495 B( 16-C , 22-H ) :   0.9968 
B( 16-C , 23-H ) :   0.9860 B( 17-C , 18-C ) :   0.9570 B( 17-C , 24-H ) :   0.9996 
B( 17-C , 25-H ) :   0.9993 B( 18-C , 19-C ) :   0.9877 B( 18-C , 26-H ) :   0.9998 
B( 18-C , 27-H ) :   0.9984 B( 19-C , 28-H ) :   0.9875 B( 19-C , 29-H ) :   0.9896 
B( 30-C , 31-C ) :   0.9697 B( 30-C , 34-C ) :   0.9516 B( 30-C , 35-H ) :   0.9872 
B( 30-C , 36-H ) :   1.0019 B( 31-C , 32-C ) :   0.9783 B( 31-C , 37-H ) :   1.0042 
B( 31-C , 38-H ) :   0.9812 B( 32-C , 33-C ) :   0.9732 B( 32-C , 39-H ) :   0.9921 
B( 32-C , 40-H ) :   0.9981 B( 33-C , 34-C ) :   0.9530 B( 33-C , 41-H ) :   0.9897 
B( 33-C , 42-H ) :   0.9881 B( 34-C , 43-H ) :   0.9934 B( 34-C , 44-H ) :   0.9931 
B( 45-C , 46-C ) :   0.9557 B( 45-C , 49-C ) :   0.9704 B( 45-C , 50-H ) :   0.9972 
B( 45-C , 51-H ) :   0.9935 B( 46-C , 47-C ) :   0.9787 B( 46-C , 52-H ) :   0.9911 
B( 46-C , 53-H ) :   0.9998 B( 47-C , 48-C ) :   0.9666 B( 47-C , 54-H ) :   0.9920 
B( 47-C , 55-H ) :   0.9994 B( 48-C , 49-C ) :   0.9648 B( 48-C , 56-H ) :   0.9952 
B( 48-C , 57-H ) :   0.9974 B( 49-C , 58-H ) :   0.9959 B( 49-C , 59-H ) :   0.9926 
B( 60-C , 61-C ) :   0.9729 B( 60-C , 64-C ) :   0.9768 B( 60-C , 65-H ) :   0.9900 
B( 60-C , 66-H ) :   0.9907 B( 61-C , 62-C ) :   0.9736 B( 61-C , 67-H ) :   0.9896 
B( 61-C , 68-H ) :   0.9961 B( 62-C , 63-C ) :   0.9647 B( 62-C , 69-H ) :   0.9990 
B( 62-C , 70-H ) :   0.9923 B( 63-C , 64-C ) :   0.9744 B( 63-C , 71-H ) :   0.9843 
B( 63-C , 72-H ) :   0.9930 B( 64-C , 73-H ) :   0.9794 B( 64-C , 74-H ) :   0.9938 
B( 75-C , 76-C ) :   0.9693 B( 75-C , 79-C ) :   0.9682 B( 75-C , 80-H ) :   0.9905 
B( 75-C , 81-H ) :   0.9963 B( 76-C , 77-C ) :   0.9747 B( 76-C , 82-H ) :   0.9947 
B( 76-C , 83-H ) :   0.9914 B( 77-C , 78-C ) :   0.9744 B( 77-C , 84-H ) :   0.9938 
B( 77-C , 85-H ) :   0.9876 B( 78-C , 79-C ) :   0.9694 B( 78-C , 86-H ) :   0.9956 
B( 78-C , 87-H ) :   0.9953 B( 79-C , 88-H ) :   0.9940 B( 79-C , 89-H ) :   0.9800 


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

Total SCF time: 0 days 0 hours 4 min 16 sec 

Total time                  ....     256.733 sec
Sum of individual times     ....     252.634 sec  ( 98.4%)

Fock matrix formation       ....     237.341 sec  ( 92.4%)
  Split-RI-J                ....      22.691 sec  (  9.6% of F)
  Chain of spheres X        ....     213.630 sec  ( 90.0% of F)
Diagonalization             ....       2.440 sec  (  1.0%)
Density matrix formation    ....       0.336 sec  (  0.1%)
Population analysis         ....       0.523 sec  (  0.2%)
Initial guess               ....       2.065 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       2.058 sec  (  0.8%)
SOSCF solution              ....       1.944 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 301.7 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.125 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.877 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 (    1.728 sec)
  Aux angular momentum 1               ... done (    2.716 sec)
  Aux angular momentum 2               ... done (    2.846 sec)
  Aux angular momentum 3               ... done (    1.869 sec)
  Aux angular momentum 4               ... done (    0.768 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.207 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.772 sec

IA-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.256 sec

  Phase 2 completed in     8.077 sec
RI-Integral transformation completed in    18.293 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 =  1256.819 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.069779756 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                  ...    24040
Total number of batches                      ...      418
Average number of points per batch           ...       57
Average number of grid points per atom       ...      267

Memory available               ... 4102.4 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6425e-01 (   9.4 sec)
     CP-SCF ITERATION   1:   3.4645e-02 (   9.5 sec)
     CP-SCF ITERATION   2:   7.7351e-03 (   9.6 sec)
     CP-SCF ITERATION   3:   1.5418e-03 (   9.7 sec)
     CP-SCF ITERATION   4:   4.6075e-04 (   9.7 sec)
     CP-SCF ITERATION   5:   9.2331e-05 (   9.6 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                  ...   402152
Total number of batches                      ...     6325
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4468
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 :   -0.208683
   1 C :   -0.122682
   2 C :   -0.205028
   3 C :   -0.132160
   4 C :   -0.181919
   5 H :    0.086409
   6 H :    0.092175
   7 H :    0.080138
   8 H :    0.091861
   9 H :    0.071612
  10 H :    0.094497
  11 H :    0.075275
  12 H :    0.084119
  13 H :    0.089270
  14 H :    0.083303
  15 C :   -0.199710
  16 C :   -0.155748
  17 C :   -0.171238
  18 C :   -0.185860
  19 C :   -0.130497
  20 H :    0.082418
  21 H :    0.095952
  22 H :    0.082932
  23 H :    0.101366
  24 H :    0.071058
  25 H :    0.075605
  26 H :    0.083744
  27 H :    0.084768
  28 H :    0.085897
  29 H :    0.086888
  30 C :   -0.098235
  31 C :   -0.154823
  32 C :   -0.145520
  33 C :   -0.151144
  34 C :   -0.298356
  35 H :    0.073849
  36 H :    0.045701
  37 H :    0.076998
  38 H :    0.102461
  39 H :    0.091374
  40 H :    0.066876
  41 H :    0.095707
  42 H :    0.092821
  43 H :    0.110698
  44 H :    0.091815
  45 C :   -0.233300
  46 C :   -0.114582
  47 C :   -0.178244
  48 C :   -0.146898
  49 C :   -0.186532
  50 H :    0.092352
  51 H :    0.101336
  52 H :    0.054671
  53 H :    0.082928
  54 H :    0.097564
  55 H :    0.094188
  56 H :    0.067135
  57 H :    0.091926
  58 H :    0.081974
  59 H :    0.095061
  60 C :   -0.188819
  61 C :   -0.133333
  62 C :   -0.197712
  63 C :   -0.133597
  64 C :   -0.168379
  65 H :    0.088024
  66 H :    0.084489
  67 H :    0.085756
  68 H :    0.082547
  69 H :    0.080911
  70 H :    0.090735
  71 H :    0.080642
  72 H :    0.041532
  73 H :    0.108505
  74 H :    0.073460
  75 C :   -0.176147
  76 C :   -0.153107
  77 C :   -0.162108
  78 C :   -0.188708
  79 C :   -0.163760
  80 H :    0.085645
  81 H :    0.074267
  82 H :    0.077724
  83 H :    0.085170
  84 H :    0.082150
  85 H :    0.091370
  86 H :    0.084397
  87 H :    0.088908
  88 H :    0.073358
  89 H :    0.100518
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.246469
   1 C :   -0.229162
   2 C :   -0.242764
   3 C :   -0.248200
   4 C :   -0.242956
   5 H :    0.125361
   6 H :    0.121382
   7 H :    0.118133
   8 H :    0.125505
   9 H :    0.128608
  10 H :    0.108242
  11 H :    0.120324
  12 H :    0.126601
  13 H :    0.115906
  14 H :    0.120744
  15 C :   -0.240232
  16 C :   -0.246147
  17 C :   -0.255586
  18 C :   -0.267517
  19 C :   -0.239261
  20 H :    0.123064
  21 H :    0.128902
  22 H :    0.122413
  23 H :    0.123904
  24 H :    0.118799
  25 H :    0.116310
  26 H :    0.123138
  27 H :    0.127047
  28 H :    0.131832
  29 H :    0.125196
  30 C :   -0.233652
  31 C :   -0.228977
  32 C :   -0.262494
  33 C :   -0.252136
  34 C :   -0.246667
  35 H :    0.123086
  36 H :    0.110563
  37 H :    0.122819
  38 H :    0.124057
  39 H :    0.131906
  40 H :    0.125752
  41 H :    0.129094
  42 H :    0.127657
  43 H :    0.113187
  44 H :    0.120512
  45 C :   -0.262258
  46 C :   -0.235559
  47 C :   -0.222189
  48 C :   -0.244799
  49 C :   -0.250450
  50 H :    0.125535
  51 H :    0.126075
  52 H :    0.115132
  53 H :    0.133875
  54 H :    0.115842
  55 H :    0.120452
  56 H :    0.123150
  57 H :    0.109625
  58 H :    0.125295
  59 H :    0.119391
  60 C :   -0.260499
  61 C :   -0.229227
  62 C :   -0.246397
  63 C :   -0.251067
  64 C :   -0.237199
  65 H :    0.125057
  66 H :    0.126056
  67 H :    0.120773
  68 H :    0.117752
  69 H :    0.120225
  70 H :    0.113847
  71 H :    0.127454
  72 H :    0.124856
  73 H :    0.121048
  74 H :    0.132822
  75 C :   -0.250762
  76 C :   -0.255760
  77 C :   -0.258806
  78 C :   -0.238432
  79 C :   -0.233296
  80 H :    0.117960
  81 H :    0.121263
  82 H :    0.129037
  83 H :    0.126957
  84 H :    0.129929
  85 H :    0.122602
  86 H :    0.125299
  87 H :    0.117461
  88 H :    0.123832
  89 H :    0.120278

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.787536  s :     2.787536
      pz      :     1.006724  p :     2.999367
      px      :     1.000959
      py      :     0.991684
      dz2     :     0.080295  d :     0.415393
      dxz     :     0.084801
      dyz     :     0.077144
      dx2y2   :     0.064308
      dxy     :     0.108845
      f0      :     0.005528  f :     0.044173
      f+1     :     0.006439
      f-1     :     0.006479
      f+2     :     0.004623
      f-2     :     0.006702
      f+3     :     0.007795
      f-3     :     0.006608
  1 C s       :     2.780851  s :     2.780851
      pz      :     1.010711  p :     3.008221
      px      :     1.008341
      py      :     0.989169
      dz2     :     0.089849  d :     0.396616
      dxz     :     0.058327
      dyz     :     0.079513
      dx2y2   :     0.093691
      dxy     :     0.075236
      f0      :     0.004883  f :     0.043473
      f+1     :     0.006415
      f-1     :     0.005556
      f+2     :     0.007889
      f-2     :     0.005426
      f+3     :     0.007387
      f-3     :     0.005917
  2 C s       :     2.771105  s :     2.771105
      pz      :     1.017036  p :     3.006935
      px      :     1.005471
      py      :     0.984428
      dz2     :     0.057177  d :     0.419964
      dxz     :     0.085223
      dyz     :     0.087323
      dx2y2   :     0.097031
      dxy     :     0.093211
      f0      :     0.004195  f :     0.044760
      f+1     :     0.005436
      f-1     :     0.005177
      f+2     :     0.007108
      f-2     :     0.006422
      f+3     :     0.008477
      f-3     :     0.007945
  3 C s       :     2.779015  s :     2.779015
      pz      :     1.002299  p :     2.998108
      px      :     0.997808
      py      :     0.998001
      dz2     :     0.051044  d :     0.424779
      dxz     :     0.107076
      dyz     :     0.090849
      dx2y2   :     0.106237
      dxy     :     0.069573
      f0      :     0.004987  f :     0.046299
      f+1     :     0.007271
      f-1     :     0.005712
      f+2     :     0.007480
      f-2     :     0.004970
      f+3     :     0.007256
      f-3     :     0.008623
  4 C s       :     2.779724  s :     2.779724
      pz      :     1.008258  p :     3.002049
      px      :     0.998689
      py      :     0.995102
      dz2     :     0.110117  d :     0.415910
      dxz     :     0.038016
      dyz     :     0.077991
      dx2y2   :     0.106384
      dxy     :     0.083402
      f0      :     0.005916  f :     0.045271
      f+1     :     0.003216
      f-1     :     0.006218
      f+2     :     0.006747
      f-2     :     0.008870
      f+3     :     0.006511
      f-3     :     0.007794
  5 H s       :     0.814337  s :     0.814337
      pz      :     0.013844  p :     0.060302
      px      :     0.022059
      py      :     0.024399
  6 H s       :     0.816278  s :     0.816278
      pz      :     0.029673  p :     0.062340
      px      :     0.016433
      py      :     0.016234
  7 H s       :     0.813193  s :     0.813193
      pz      :     0.015840  p :     0.068674
      px      :     0.036236
      py      :     0.016599
  8 H s       :     0.809169  s :     0.809169
      pz      :     0.032136  p :     0.065326
      px      :     0.016655
      py      :     0.016536
  9 H s       :     0.809228  s :     0.809228
      pz      :     0.023234  p :     0.062164
      px      :     0.022499
      py      :     0.016431
 10 H s       :     0.817435  s :     0.817435
      pz      :     0.035290  p :     0.074323
      px      :     0.017821
      py      :     0.021212
 11 H s       :     0.814176  s :     0.814176
      pz      :     0.022705  p :     0.065500
      px      :     0.013975
      py      :     0.028820
 12 H s       :     0.814836  s :     0.814836
      pz      :     0.022430  p :     0.058562
      px      :     0.023863
      py      :     0.012269
 13 H s       :     0.818034  s :     0.818034
      pz      :     0.037094  p :     0.066060
      px      :     0.014414
      py      :     0.014552
 14 H s       :     0.815486  s :     0.815486
      pz      :     0.015124  p :     0.063770
      px      :     0.033941
      py      :     0.014705
 15 C s       :     2.770275  s :     2.770275
      pz      :     0.993852  p :     2.984699
      px      :     0.996389
      py      :     0.994457
      dz2     :     0.085851  d :     0.438089
      dxz     :     0.049678
      dyz     :     0.127445
      dx2y2   :     0.112404
      dxy     :     0.062711
      f0      :     0.006249  f :     0.047169
      f+1     :     0.006927
      f-1     :     0.007546
      f+2     :     0.006153
      f-2     :     0.007563
      f+3     :     0.007293
      f-3     :     0.005438
 16 C s       :     2.750413  s :     2.750413
      pz      :     0.998038  p :     3.008420
      px      :     1.012523
      py      :     0.997860
      dz2     :     0.076097  d :     0.437075
      dxz     :     0.105301
      dyz     :     0.096797
      dx2y2   :     0.070543
      dxy     :     0.088337
      f0      :     0.010746  f :     0.050238
      f+1     :     0.005063
      f-1     :     0.008673
      f+2     :     0.007321
      f-2     :     0.006445
      f+3     :     0.004855
      f-3     :     0.007135
 17 C s       :     2.740524  s :     2.740524
      pz      :     0.997308  p :     3.004873
      px      :     1.020995
      py      :     0.986570
      dz2     :     0.107705  d :     0.458069
      dxz     :     0.076949
      dyz     :     0.110949
      dx2y2   :     0.038558
      dxy     :     0.123908
      f0      :     0.008105  f :     0.052121
      f+1     :     0.007116
      f-1     :     0.010736
      f+2     :     0.007967
      f-2     :     0.008507
      f+3     :     0.003665
      f-3     :     0.006025
 18 C s       :     2.740954  s :     2.740954
      pz      :     0.986273  p :     2.995383
      px      :     0.998724
      py      :     1.010386
      dz2     :     0.091664  d :     0.476756
      dxz     :     0.096663
      dyz     :     0.105225
      dx2y2   :     0.105112
      dxy     :     0.078092
      f0      :     0.005766  f :     0.054425
      f+1     :     0.005632
      f-1     :     0.012363
      f+2     :     0.007242
      f-2     :     0.008008
      f+3     :     0.009719
      f-3     :     0.005694
 19 C s       :     2.761912  s :     2.761912
      pz      :     0.989688  p :     2.991050
      px      :     0.997853
      py      :     1.003509
      dz2     :     0.085889  d :     0.435330
      dxz     :     0.084953
      dyz     :     0.100629
      dx2y2   :     0.051348
      dxy     :     0.112510
      f0      :     0.008751  f :     0.050969
      f+1     :     0.003822
      f-1     :     0.010309
      f+2     :     0.008858
      f-2     :     0.007121
      f+3     :     0.004297
      f-3     :     0.007811
 20 H s       :     0.812461  s :     0.812461
      pz      :     0.026113  p :     0.064475
      px      :     0.014998
      py      :     0.023365
 21 H s       :     0.812497  s :     0.812497
      pz      :     0.012464  p :     0.058602
      px      :     0.034630
      py      :     0.011508
 22 H s       :     0.806654  s :     0.806654
      pz      :     0.018665  p :     0.070933
      px      :     0.026590
      py      :     0.025679
 23 H s       :     0.810482  s :     0.810482
      pz      :     0.022024  p :     0.065614
      px      :     0.030032
      py      :     0.013557
 24 H s       :     0.809873  s :     0.809873
      pz      :     0.019294  p :     0.071328
      px      :     0.028552
      py      :     0.023482
 25 H s       :     0.814728  s :     0.814728
      pz      :     0.014946  p :     0.068962
      px      :     0.029767
      py      :     0.024249
 26 H s       :     0.807652  s :     0.807652
      pz      :     0.030123  p :     0.069210
      px      :     0.023234
      py      :     0.015853
 27 H s       :     0.812065  s :     0.812065
      pz      :     0.016785  p :     0.060888
      px      :     0.031437
      py      :     0.012665
 28 H s       :     0.808093  s :     0.808093
      pz      :     0.018906  p :     0.060075
      px      :     0.024847
      py      :     0.016322
 29 H s       :     0.809703  s :     0.809703
      pz      :     0.016481  p :     0.065101
      px      :     0.027943
      py      :     0.020677
 30 C s       :     2.772639  s :     2.772639
      pz      :     1.004697  p :     3.013789
      px      :     1.016897
      py      :     0.992194
      dz2     :     0.087520  d :     0.403084
      dxz     :     0.092793
      dyz     :     0.066147
      dx2y2   :     0.059991
      dxy     :     0.096633
      f0      :     0.007609  f :     0.044139
      f+1     :     0.005620
      f-1     :     0.008310
      f+2     :     0.006673
      f-2     :     0.004526
      f+3     :     0.005298
      f-3     :     0.006104
 31 C s       :     2.781786  s :     2.781786
      pz      :     1.000547  p :     2.991382
      px      :     1.008041
      py      :     0.982795
      dz2     :     0.087844  d :     0.412384
      dxz     :     0.055368
      dyz     :     0.088836
      dx2y2   :     0.104386
      dxy     :     0.075950
      f0      :     0.004870  f :     0.043425
      f+1     :     0.003754
      f-1     :     0.006999
      f+2     :     0.007994
      f-2     :     0.006462
      f+3     :     0.007028
      f-3     :     0.006318
 32 C s       :     2.767056  s :     2.767056
      pz      :     1.008497  p :     2.995073
      px      :     0.995383
      py      :     0.991192
      dz2     :     0.083355  d :     0.449838
      dxz     :     0.097844
      dyz     :     0.101771
      dx2y2   :     0.054260
      dxy     :     0.112606
      f0      :     0.009903  f :     0.050528
      f+1     :     0.004335
      f-1     :     0.007152
      f+2     :     0.009664
      f-2     :     0.007366
      f+3     :     0.005368
      f-3     :     0.006740
 33 C s       :     2.770733  s :     2.770733
      pz      :     1.010610  p :     2.999898
      px      :     0.999898
      py      :     0.989390
      dz2     :     0.087175  d :     0.433276
      dxz     :     0.081276
      dyz     :     0.089770
      dx2y2   :     0.105671
      dxy     :     0.069385
      f0      :     0.005298  f :     0.048229
      f+1     :     0.007012
      f-1     :     0.007920
      f+2     :     0.008686
      f-2     :     0.006553
      f+3     :     0.007881
      f-3     :     0.004880
 34 C s       :     2.780406  s :     2.780406
      pz      :     1.005223  p :     3.006392
      px      :     1.020733
      py      :     0.980437
      dz2     :     0.093014  d :     0.416108
      dxz     :     0.067929
      dyz     :     0.105953
      dx2y2   :     0.059106
      dxy     :     0.090107
      f0      :     0.006937  f :     0.043760
      f+1     :     0.005773
      f-1     :     0.009130
      f+2     :     0.004916
      f-2     :     0.006598
      f+3     :     0.003925
      f-3     :     0.006480
 35 H s       :     0.816228  s :     0.816228
      pz      :     0.021746  p :     0.060686
      px      :     0.025380
      py      :     0.013560
 36 H s       :     0.810925  s :     0.810925
      pz      :     0.019761  p :     0.078512
      px      :     0.027736
      py      :     0.031015
 37 H s       :     0.810171  s :     0.810171
      pz      :     0.018619  p :     0.067010
      px      :     0.033206
      py      :     0.015185
 38 H s       :     0.815650  s :     0.815650
      pz      :     0.033047  p :     0.060294
      px      :     0.012301
      py      :     0.014946
 39 H s       :     0.811585  s :     0.811585
      pz      :     0.014614  p :     0.056509
      px      :     0.020669
      py      :     0.021226
 40 H s       :     0.810686  s :     0.810686
      pz      :     0.018960  p :     0.063562
      px      :     0.027873
      py      :     0.016729
 41 H s       :     0.807728  s :     0.807728
      pz      :     0.028350  p :     0.063178
      px      :     0.020913
      py      :     0.013915
 42 H s       :     0.812612  s :     0.812612
      pz      :     0.012705  p :     0.059731
      px      :     0.033779
      py      :     0.013247
 43 H s       :     0.818230  s :     0.818230
      pz      :     0.026765  p :     0.068583
      px      :     0.020587
      py      :     0.021231
 44 H s       :     0.818555  s :     0.818555
      pz      :     0.012985  p :     0.060933
      px      :     0.029658
      py      :     0.018290
 45 C s       :     2.773846  s :     2.773846
      pz      :     0.974808  p :     2.996657
      px      :     1.003928
      py      :     1.017921
      dz2     :     0.069486  d :     0.444005
      dxz     :     0.106881
      dyz     :     0.118263
      dx2y2   :     0.075447
      dxy     :     0.073927
      f0      :     0.005731  f :     0.047750
      f+1     :     0.011772
      f-1     :     0.004832
      f+2     :     0.006660
      f-2     :     0.006613
      f+3     :     0.007213
      f-3     :     0.004929
 46 C s       :     2.766926  s :     2.766926
      pz      :     0.986545  p :     3.009123
      px      :     1.009951
      py      :     1.012627
      dz2     :     0.103575  d :     0.413457
      dxz     :     0.099872
      dyz     :     0.069525
      dx2y2   :     0.075313
      dxy     :     0.065171
      f0      :     0.006254  f :     0.046054
      f+1     :     0.009909
      f-1     :     0.006515
      f+2     :     0.007573
      f-2     :     0.007054
      f+3     :     0.002577
      f-3     :     0.006172
 47 C s       :     2.765879  s :     2.765879
      pz      :     0.979252  p :     3.004953
      px      :     1.000348
      py      :     1.025354
      dz2     :     0.080387  d :     0.407769
      dxz     :     0.112744
      dyz     :     0.071600
      dx2y2   :     0.083935
      dxy     :     0.059103
      f0      :     0.009272  f :     0.043587
      f+1     :     0.006323
      f-1     :     0.005696
      f+2     :     0.005756
      f-2     :     0.005675
      f+3     :     0.005902
      f-3     :     0.004964
 48 C s       :     2.755909  s :     2.755909
      pz      :     1.002665  p :     3.008460
      px      :     1.000629
      py      :     1.005165
      dz2     :     0.091795  d :     0.433066
      dxz     :     0.117092
      dyz     :     0.063238
      dx2y2   :     0.096995
      dxy     :     0.063946
      f0      :     0.009047  f :     0.047365
      f+1     :     0.007186
      f-1     :     0.007518
      f+2     :     0.004795
      f-2     :     0.007462
      f+3     :     0.005499
      f-3     :     0.005859
 49 C s       :     2.763311  s :     2.763311
      pz      :     0.998354  p :     2.999064
      px      :     0.990881
      py      :     1.009829
      dz2     :     0.113162  d :     0.439695
      dxz     :     0.100698
      dyz     :     0.068398
      dx2y2   :     0.046972
      dxy     :     0.110465
      f0      :     0.007333  f :     0.048381
      f+1     :     0.010249
      f-1     :     0.008231
      f+2     :     0.007520
      f-2     :     0.006070
      f+3     :     0.004882
      f-3     :     0.004097
 50 H s       :     0.813985  s :     0.813985
      pz      :     0.021541  p :     0.060480
      px      :     0.014499
      py      :     0.024441
 51 H s       :     0.815616  s :     0.815616
      pz      :     0.023043  p :     0.058310
      px      :     0.011694
      py      :     0.023572
 52 H s       :     0.811193  s :     0.811193
      pz      :     0.017833  p :     0.073676
      px      :     0.033227
      py      :     0.022615
 53 H s       :     0.805425  s :     0.805425
      pz      :     0.014432  p :     0.060700
      px      :     0.013333
      py      :     0.032936
 54 H s       :     0.815266  s :     0.815266
      pz      :     0.024523  p :     0.068893
      px      :     0.026261
      py      :     0.018109
 55 H s       :     0.809795  s :     0.809795
      pz      :     0.018124  p :     0.069754
      px      :     0.016996
      py      :     0.034633
 56 H s       :     0.813276  s :     0.813276
      pz      :     0.014715  p :     0.063574
      px      :     0.013620
      py      :     0.035239
 57 H s       :     0.815056  s :     0.815056
      pz      :     0.027355  p :     0.075319
      px      :     0.027991
      py      :     0.019973
 58 H s       :     0.811859  s :     0.811859
      pz      :     0.014474  p :     0.062846
      px      :     0.016805
      py      :     0.031567
 59 H s       :     0.815213  s :     0.815213
      pz      :     0.013913  p :     0.065397
      px      :     0.027183
      py      :     0.024301
 60 C s       :     2.783219  s :     2.783219
      pz      :     1.003539  p :     2.990864
      px      :     0.985956
      py      :     1.001368
      dz2     :     0.084864  d :     0.440111
      dxz     :     0.073614
      dyz     :     0.070388
      dx2y2   :     0.099251
      dxy     :     0.111993
      f0      :     0.005044  f :     0.046306
      f+1     :     0.003910
      f-1     :     0.006512
      f+2     :     0.005072
      f-2     :     0.007623
      f+3     :     0.009664
      f-3     :     0.008481
 61 C s       :     2.768979  s :     2.768979
      pz      :     1.017529  p :     2.999410
      px      :     0.985857
      py      :     0.996024
      dz2     :     0.077957  d :     0.415004
      dxz     :     0.078679
      dyz     :     0.064962
      dx2y2   :     0.092709
      dxy     :     0.100697
      f0      :     0.005352  f :     0.045834
      f+1     :     0.005514
      f-1     :     0.005369
      f+2     :     0.006702
      f-2     :     0.005797
      f+3     :     0.008656
      f-3     :     0.008445
 62 C s       :     2.757536  s :     2.757536
      pz      :     1.015649  p :     3.010158
      px      :     0.986981
      py      :     1.007528
      dz2     :     0.069124  d :     0.429463
      dxz     :     0.075983
      dyz     :     0.088986
      dx2y2   :     0.104128
      dxy     :     0.091242
      f0      :     0.004600  f :     0.049240
      f+1     :     0.005504
      f-1     :     0.005886
      f+2     :     0.008312
      f-2     :     0.006021
      f+3     :     0.008035
      f-3     :     0.010882
 63 C s       :     2.779433  s :     2.779433
      pz      :     0.999145  p :     2.993677
      px      :     0.988017
      py      :     1.006515
      dz2     :     0.059941  d :     0.430973
      dxz     :     0.097733
      dyz     :     0.075872
      dx2y2   :     0.097491
      dxy     :     0.099937
      f0      :     0.003971  f :     0.046983
      f+1     :     0.005567
      f-1     :     0.007516
      f+2     :     0.005805
      f-2     :     0.006259
      f+3     :     0.007589
      f-3     :     0.010276
 64 C s       :     2.792873  s :     2.792873
      pz      :     1.007766  p :     2.997951
      px      :     0.999695
      py      :     0.990489
      dz2     :     0.049754  d :     0.403055
      dxz     :     0.054570
      dyz     :     0.109462
      dx2y2   :     0.086494
      dxy     :     0.102775
      f0      :     0.004501  f :     0.043320
      f+1     :     0.003887
      f-1     :     0.005238
      f+2     :     0.004266
      f-2     :     0.006064
      f+3     :     0.011424
      f-3     :     0.007939
 65 H s       :     0.815777  s :     0.815777
      pz      :     0.016771  p :     0.059166
      px      :     0.025822
      py      :     0.016573
 66 H s       :     0.816497  s :     0.816497
      pz      :     0.030984  p :     0.057447
      px      :     0.014065
      py      :     0.012398
 67 H s       :     0.812762  s :     0.812762
      pz      :     0.020760  p :     0.066465
      px      :     0.019023
      py      :     0.026682
 68 H s       :     0.812287  s :     0.812287
      pz      :     0.035220  p :     0.069961
      px      :     0.018774
      py      :     0.015967
 69 H s       :     0.809144  s :     0.809144
      pz      :     0.025383  p :     0.070630
      px      :     0.017710
      py      :     0.027537
 70 H s       :     0.817798  s :     0.817798
      pz      :     0.034298  p :     0.068355
      px      :     0.017756
      py      :     0.016301
 71 H s       :     0.815090  s :     0.815090
      pz      :     0.028158  p :     0.057456
      px      :     0.016896
      py      :     0.012402
 72 H s       :     0.809622  s :     0.809622
      pz      :     0.026237  p :     0.065521
      px      :     0.023033
      py      :     0.016251
 73 H s       :     0.814377  s :     0.814377
      pz      :     0.028026  p :     0.064575
      px      :     0.013982
      py      :     0.022567
 74 H s       :     0.811488  s :     0.811488
      pz      :     0.027615  p :     0.055690
      px      :     0.011209
      py      :     0.016866
 75 C s       :     2.768841  s :     2.768841
      pz      :     1.004145  p :     3.007233
      px      :     1.010007
      py      :     0.993081
      dz2     :     0.084630  d :     0.428350
      dxz     :     0.088246
      dyz     :     0.096862
      dx2y2   :     0.066695
      dxy     :     0.091917
      f0      :     0.008594  f :     0.046338
      f+1     :     0.005450
      f-1     :     0.008132
      f+2     :     0.006491
      f-2     :     0.005549
      f+3     :     0.004714
      f-3     :     0.007408
 76 C s       :     2.775341  s :     2.775341
      pz      :     0.992970  p :     2.982241
      px      :     0.992919
      py      :     0.996352
      dz2     :     0.106889  d :     0.448352
      dxz     :     0.086703
      dyz     :     0.094468
      dx2y2   :     0.054679
      dxy     :     0.105613
      f0      :     0.007606  f :     0.049826
      f+1     :     0.005614
      f-1     :     0.012312
      f+2     :     0.007858
      f-2     :     0.005108
      f+3     :     0.004280
      f-3     :     0.007048
 77 C s       :     2.760985  s :     2.760985
      pz      :     0.993450  p :     3.006908
      px      :     1.005094
      py      :     1.008363
      dz2     :     0.101860  d :     0.440780
      dxz     :     0.057270
      dyz     :     0.094920
      dx2y2   :     0.109148
      dxy     :     0.077582
      f0      :     0.004597  f :     0.050134
      f+1     :     0.006659
      f-1     :     0.009972
      f+2     :     0.006507
      f-2     :     0.008114
      f+3     :     0.008687
      f-3     :     0.005598
 78 C s       :     2.780700  s :     2.780700
      pz      :     0.995766  p :     2.995519
      px      :     1.010946
      py      :     0.988807
      dz2     :     0.091163  d :     0.417647
      dxz     :     0.075910
      dyz     :     0.094992
      dx2y2   :     0.045954
      dxy     :     0.109627
      f0      :     0.008422  f :     0.044567
      f+1     :     0.004353
      f-1     :     0.007130
      f+2     :     0.007904
      f-2     :     0.006230
      f+3     :     0.003811
      f-3     :     0.006716
 79 C s       :     2.782500  s :     2.782500
      pz      :     0.996966  p :     3.004469
      px      :     1.008309
      py      :     0.999194
      dz2     :     0.093781  d :     0.401713
      dxz     :     0.045189
      dyz     :     0.096390
      dx2y2   :     0.103803
      dxy     :     0.062549
      f0      :     0.006049  f :     0.044614
      f+1     :     0.006179
      f-1     :     0.007294
      f+2     :     0.006598
      f-2     :     0.005695
      f+3     :     0.008189
      f-3     :     0.004610
 80 H s       :     0.811448  s :     0.811448
      pz      :     0.022617  p :     0.070592
      px      :     0.029739
      py      :     0.018236
 81 H s       :     0.814105  s :     0.814105
      pz      :     0.015329  p :     0.064632
      px      :     0.029917
      py      :     0.019387
 82 H s       :     0.815484  s :     0.815484
      pz      :     0.016936  p :     0.055479
      px      :     0.025141
      py      :     0.013403
 83 H s       :     0.813589  s :     0.813589
      pz      :     0.012189  p :     0.059453
      px      :     0.024568
      py      :     0.022696
 84 H s       :     0.805439  s :     0.805439
      pz      :     0.031056  p :     0.064632
      px      :     0.018823
      py      :     0.014753
 85 H s       :     0.812706  s :     0.812706
      pz      :     0.014681  p :     0.064693
      px      :     0.036172
      py      :     0.013840
 86 H s       :     0.814010  s :     0.814010
      pz      :     0.015905  p :     0.060691
      px      :     0.024702
      py      :     0.020085
 87 H s       :     0.816111  s :     0.816111
      pz      :     0.015629  p :     0.066428
      px      :     0.027422
      py      :     0.023378
 88 H s       :     0.812337  s :     0.812337
      pz      :     0.013998  p :     0.063831
      px      :     0.035914
      py      :     0.013918
 89 H s       :     0.813982  s :     0.813982
      pz      :     0.032265  p :     0.065740
      px      :     0.015591
      py      :     0.017884


                      *****************************
                      * 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      6.2087     6.0000    -0.2087     4.0226     3.6945     0.3280
  1 C      6.1227     6.0000    -0.1227     4.0146     3.6953     0.3192
  2 C      6.2050     6.0000    -0.2050     3.9972     3.6744     0.3228
  3 C      6.1322     6.0000    -0.1322     3.9995     3.6781     0.3214
  4 C      6.1819     6.0000    -0.1819     4.0065     3.6844     0.3221
  5 H      0.9136     1.0000     0.0864     0.9842     0.9300     0.0543
  6 H      0.9078     1.0000     0.0922     0.9830     0.9302     0.0527
  7 H      0.9199     1.0000     0.0801     0.9939     0.9434     0.0505
  8 H      0.9081     1.0000     0.0919     0.9880     0.9373     0.0507
  9 H      0.9284     1.0000     0.0716     0.9894     0.9348     0.0546
 10 H      0.9055     1.0000     0.0945     0.9893     0.9405     0.0489
 11 H      0.9247     1.0000     0.0753     0.9961     0.9437     0.0523
 12 H      0.9159     1.0000     0.0841     0.9848     0.9312     0.0536
 13 H      0.9107     1.0000     0.0893     0.9835     0.9325     0.0510
 14 H      0.9167     1.0000     0.0833     0.9846     0.9323     0.0523
 15 C      6.1997     6.0000    -0.1997     4.0320     3.7086     0.3234
 16 C      6.1557     6.0000    -0.1557     3.9846     3.6695     0.3150
 17 C      6.1712     6.0000    -0.1712     3.9603     3.6433     0.3170
 18 C      6.1859     6.0000    -0.1859     4.0247     3.7112     0.3135
 19 C      6.1305     6.0000    -0.1305     4.0206     3.7074     0.3132
 20 H      0.9176     1.0000     0.0824     0.9881     0.9353     0.0528
 21 H      0.9040     1.0000     0.0960     0.9802     0.9264     0.0538
 22 H      0.9171     1.0000     0.0829     0.9912     0.9417     0.0495
 23 H      0.8986     1.0000     0.1014     0.9768     0.9251     0.0517
 24 H      0.9289     1.0000     0.0711     0.9854     0.9347     0.0507
 25 H      0.9244     1.0000     0.0756     0.9973     0.9454     0.0519
 26 H      0.9163     1.0000     0.0837     0.9807     0.9305     0.0502
 27 H      0.9152     1.0000     0.0848     0.9821     0.9291     0.0530
 28 H      0.9141     1.0000     0.0859     0.9866     0.9346     0.0520
 29 H      0.9131     1.0000     0.0869     0.9865     0.9359     0.0506
 30 C      6.0982     6.0000    -0.0982     3.9595     3.6371     0.3225
 31 C      6.1548     6.0000    -0.1548     4.0386     3.7131     0.3255
 32 C      6.1455     6.0000    -0.1455     4.0284     3.7080     0.3204
 33 C      6.1511     6.0000    -0.1511     3.9586     3.6344     0.3243
 34 C      6.2984     6.0000    -0.2984     4.0026     3.6609     0.3418
 35 H      0.9262     1.0000     0.0738     0.9922     0.9369     0.0553
 36 H      0.9543     1.0000     0.0457     1.0311     0.9802     0.0508
 37 H      0.9230     1.0000     0.0770     0.9838     0.9312     0.0526
 38 H      0.8975     1.0000     0.1025     0.9858     0.9339     0.0519
 39 H      0.9086     1.0000     0.0914     0.9843     0.9306     0.0537
 40 H      0.9331     1.0000     0.0669     0.9934     0.9394     0.0541
 41 H      0.9043     1.0000     0.0957     0.9818     0.9293     0.0525
 42 H      0.9072     1.0000     0.0928     0.9800     0.9267     0.0533
 43 H      0.8893     1.0000     0.1107     0.9672     0.9151     0.0521
 44 H      0.9082     1.0000     0.0918     0.9791     0.9243     0.0548
 45 C      6.2333     6.0000    -0.2333     3.9946     3.6623     0.3323
 46 C      6.1146     6.0000    -0.1146     3.9679     3.6510     0.3169
 47 C      6.1782     6.0000    -0.1782     4.0502     3.7303     0.3199
 48 C      6.1469     6.0000    -0.1469     3.9666     3.6490     0.3176
 49 C      6.1865     6.0000    -0.1865     4.0044     3.6867     0.3177
 50 H      0.9076     1.0000     0.0924     0.9731     0.9187     0.0543
 51 H      0.8987     1.0000     0.1013     0.9763     0.9211     0.0552
 52 H      0.9453     1.0000     0.0547     1.0229     0.9700     0.0529
 53 H      0.9171     1.0000     0.0829     0.9834     0.9295     0.0539
 54 H      0.9024     1.0000     0.0976     0.9886     0.9383     0.0504
 55 H      0.9058     1.0000     0.0942     0.9847     0.9348     0.0499
 56 H      0.9329     1.0000     0.0671     0.9892     0.9342     0.0550
 57 H      0.9081     1.0000     0.0919     0.9881     0.9406     0.0475
 58 H      0.9180     1.0000     0.0820     0.9830     0.9296     0.0534
 59 H      0.9049     1.0000     0.0951     0.9778     0.9271     0.0507
 60 C      6.1888     6.0000    -0.1888     4.0073     3.6815     0.3258
 61 C      6.1333     6.0000    -0.1333     4.0041     3.6895     0.3146
 62 C      6.1977     6.0000    -0.1977     4.0262     3.7104     0.3158
 63 C      6.1336     6.0000    -0.1336     3.9672     3.6393     0.3280
 64 C      6.1684     6.0000    -0.1684     4.0247     3.6972     0.3274
 65 H      0.9120     1.0000     0.0880     0.9830     0.9289     0.0540
 66 H      0.9155     1.0000     0.0845     0.9819     0.9270     0.0549
 67 H      0.9142     1.0000     0.0858     0.9884     0.9379     0.0505
 68 H      0.9175     1.0000     0.0825     0.9891     0.9390     0.0500
 69 H      0.9191     1.0000     0.0809     0.9880     0.9380     0.0499
 70 H      0.9093     1.0000     0.0907     0.9827     0.9325     0.0502
 71 H      0.9194     1.0000     0.0806     0.9883     0.9337     0.0546
 72 H      0.9585     1.0000     0.0415     1.0085     0.9517     0.0569
 73 H      0.8915     1.0000     0.1085     0.9866     0.9363     0.0503
 74 H      0.9265     1.0000     0.0735     0.9885     0.9324     0.0561
 75 C      6.1761     6.0000    -0.1761     3.9982     3.6784     0.3198
 76 C      6.1531     6.0000    -0.1531     4.0007     3.6802     0.3205
 77 C      6.1621     6.0000    -0.1621     4.0069     3.6936     0.3133
 78 C      6.1887     6.0000    -0.1887     4.0078     3.6831     0.3247
 79 C      6.1638     6.0000    -0.1638     3.9898     3.6671     0.3227
 80 H      0.9144     1.0000     0.0856     0.9905     0.9402     0.0503
 81 H      0.9257     1.0000     0.0743     0.9891     0.9363     0.0528
 82 H      0.9223     1.0000     0.0777     0.9818     0.9267     0.0551
 83 H      0.9148     1.0000     0.0852     0.9876     0.9344     0.0532
 84 H      0.9179     1.0000     0.0821     0.9862     0.9341     0.0521
 85 H      0.9086     1.0000     0.0914     0.9838     0.9332     0.0506
 86 H      0.9156     1.0000     0.0844     0.9812     0.9271     0.0541
 87 H      0.9111     1.0000     0.0889     0.9868     0.9356     0.0512
 88 H      0.9266     1.0000     0.0734     0.9921     0.9393     0.0527
 89 H      0.8995     1.0000     0.1005     0.9862     0.9359     0.0503

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9242 B(  0-C ,  4-C ) :   0.9002 B(  0-C ,  5-H ) :   0.9559 
B(  0-C ,  6-H ) :   0.9488 B(  1-C ,  2-C ) :   0.9077 B(  1-C ,  7-H ) :   0.9478 
B(  1-C ,  8-H ) :   0.9440 B(  2-C ,  3-C ) :   0.9011 B(  2-C ,  9-H ) :   0.9505 
B(  2-C , 10-H ) :   0.9503 B(  3-C ,  4-C ) :   0.9168 B(  3-C , 11-H ) :   0.9531 
B(  3-C , 12-H ) :   0.9460 B(  4-C , 13-H ) :   0.9505 B(  4-C , 14-H ) :   0.9584 
B( 15-C , 16-C ) :   0.9134 B( 15-C , 19-C ) :   0.9191 B( 15-C , 20-H ) :   0.9550 
B( 15-C , 21-H ) :   0.9469 B( 16-C , 17-C ) :   0.8879 B( 16-C , 22-H ) :   0.9575 
B( 16-C , 23-H ) :   0.9452 B( 17-C , 18-C ) :   0.8973 B( 17-C , 24-H ) :   0.9593 
B( 17-C , 25-H ) :   0.9585 B( 18-C , 19-C ) :   0.9284 B( 18-C , 26-H ) :   0.9599 
B( 18-C , 27-H ) :   0.9560 B( 19-C , 28-H ) :   0.9460 B( 19-C , 29-H ) :   0.9497 
B( 30-C , 31-C ) :   0.9046 B( 30-C , 34-C ) :   0.8870 B( 30-C , 35-H ) :   0.9439 
B( 30-C , 36-H ) :   0.9630 B( 31-C , 32-C ) :   0.9151 B( 31-C , 37-H ) :   0.9621 
B( 31-C , 38-H ) :   0.9400 B( 32-C , 33-C ) :   0.9131 B( 32-C , 39-H ) :   0.9489 
B( 32-C , 40-H ) :   0.9560 B( 33-C , 34-C ) :   0.8878 B( 33-C , 41-H ) :   0.9476 
B( 33-C , 42-H ) :   0.9452 B( 34-C , 43-H ) :   0.9513 B( 34-C , 44-H ) :   0.9487 
B( 45-C , 46-C ) :   0.8940 B( 45-C , 49-C ) :   0.9090 B( 45-C , 50-H ) :   0.9530 
B( 45-C , 51-H ) :   0.9485 B( 46-C , 47-C ) :   0.9147 B( 46-C , 52-H ) :   0.9515 
B( 46-C , 53-H ) :   0.9559 B( 47-C , 48-C ) :   0.9045 B( 47-C , 54-H ) :   0.9521 
B( 47-C , 55-H ) :   0.9596 B( 48-C , 49-C ) :   0.9029 B( 48-C , 56-H ) :   0.9524 
B( 48-C , 57-H ) :   0.9599 B( 49-C , 58-H ) :   0.9533 B( 49-C , 59-H ) :   0.9524 
B( 60-C , 61-C ) :   0.9101 B( 60-C , 64-C ) :   0.9151 B( 60-C , 65-H ) :   0.9468 
B( 60-C , 66-H ) :   0.9471 B( 61-C , 62-C ) :   0.9098 B( 61-C , 67-H ) :   0.9499 
B( 61-C , 68-H ) :   0.9568 B( 62-C , 63-C ) :   0.9031 B( 62-C , 69-H ) :   0.9596 
B( 62-C , 70-H ) :   0.9529 B( 63-C , 64-C ) :   0.9080 B( 63-C , 71-H ) :   0.9406 
B( 63-C , 72-H ) :   0.9488 B( 64-C , 73-H ) :   0.9394 B( 64-C , 74-H ) :   0.9484 
B( 75-C , 76-C ) :   0.9069 B( 75-C , 79-C ) :   0.9048 B( 75-C , 80-H ) :   0.9513 
B( 75-C , 81-H ) :   0.9546 B( 76-C , 77-C ) :   0.9146 B( 76-C , 82-H ) :   0.9505 
B( 76-C , 83-H ) :   0.9491 B( 77-C , 78-C ) :   0.9126 B( 77-C , 84-H ) :   0.9524 
B( 77-C , 85-H ) :   0.9477 B( 78-C , 79-C ) :   0.9043 B( 78-C , 86-H ) :   0.9523 
B( 78-C , 87-H ) :   0.9548 B( 79-C , 88-H ) :   0.9522 B( 79-C , 89-H ) :   0.9400 



                *******************************************
                * 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 :   -0.247827
   1 C :   -0.182134
   2 C :   -0.246774
   3 C :   -0.187033
   4 C :   -0.232885
   5 H :    0.111115
   6 H :    0.115529
   7 H :    0.103723
   8 H :    0.113577
   9 H :    0.097279
  10 H :    0.119648
  11 H :    0.104029
  12 H :    0.107081
  13 H :    0.113218
  14 H :    0.109197
  15 C :   -0.243125
  16 C :   -0.212155
  17 C :   -0.233286
  18 C :   -0.229173
  19 C :   -0.182427
  20 H :    0.109713
  21 H :    0.119135
  22 H :    0.108686
  23 H :    0.124826
  24 H :    0.098472
  25 H :    0.106039
  26 H :    0.110157
  27 H :    0.111326
  28 H :    0.107362
  29 H :    0.109434
  30 C :   -0.171415
  31 C :   -0.202538
  32 C :   -0.193124
  33 C :   -0.201078
  34 C :   -0.331470
  35 H :    0.098247
  36 H :    0.085616
  37 H :    0.102261
  38 H :    0.120856
  39 H :    0.113149
  40 H :    0.094057
  41 H :    0.119834
  42 H :    0.114246
  43 H :    0.135302
  44 H :    0.118539
  45 C :   -0.271842
  46 C :   -0.180962
  47 C :   -0.222588
  48 C :   -0.215003
  49 C :   -0.229750
  50 H :    0.117088
  51 H :    0.125704
  52 H :    0.088669
  53 H :    0.107115
  54 H :    0.120831
  55 H :    0.117947
  56 H :    0.098300
  57 H :    0.116714
  58 H :    0.109376
  59 H :    0.117566
  60 C :   -0.234518
  61 C :   -0.190317
  62 C :   -0.241212
  63 C :   -0.194584
  64 C :   -0.213744
  65 H :    0.113222
  66 H :    0.107679
  67 H :    0.110420
  68 H :    0.107764
  69 H :    0.107348
  70 H :    0.114775
  71 H :    0.103943
  72 H :    0.076821
  73 H :    0.128699
  74 H :    0.099643
  75 C :   -0.225074
  76 C :   -0.204263
  77 C :   -0.210514
  78 C :   -0.233858
  79 C :   -0.216188
  80 H :    0.109548
  81 H :    0.101199
  82 H :    0.101417
  83 H :    0.109782
  84 H :    0.107458
  85 H :    0.114171
  86 H :    0.109171
  87 H :    0.112977
  88 H :    0.100501
  89 H :    0.123360
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.266128
   1 C :   -0.248324
   2 C :   -0.261576
   3 C :   -0.267757
   4 C :   -0.262613
   5 H :    0.136580
   6 H :    0.131705
   7 H :    0.126634
   8 H :    0.134709
   9 H :    0.138973
  10 H :    0.116446
  11 H :    0.129842
  12 H :    0.137375
  13 H :    0.125379
  14 H :    0.130860
  15 C :   -0.260055
  16 C :   -0.265337
  17 C :   -0.275474
  18 C :   -0.287359
  19 C :   -0.258654
  20 H :    0.133848
  21 H :    0.139610
  22 H :    0.131631
  23 H :    0.132894
  24 H :    0.127571
  25 H :    0.125246
  26 H :    0.132482
  27 H :    0.138351
  28 H :    0.142048
  29 H :    0.133856
  30 C :   -0.252713
  31 C :   -0.248382
  32 C :   -0.282483
  33 C :   -0.272170
  34 C :   -0.266762
  35 H :    0.132878
  36 H :    0.118723
  37 H :    0.131937
  38 H :    0.134647
  39 H :    0.143225
  40 H :    0.134872
  41 H :    0.138722
  42 H :    0.138154
  43 H :    0.122397
  44 H :    0.131574
  45 C :   -0.282840
  46 C :   -0.254829
  47 C :   -0.241039
  48 C :   -0.263753
  49 C :   -0.270455
  50 H :    0.136616
  51 H :    0.137384
  52 H :    0.123037
  53 H :    0.144737
  54 H :    0.125358
  55 H :    0.129495
  56 H :    0.132707
  57 H :    0.117989
  58 H :    0.136078
  59 H :    0.128667
  60 C :   -0.280894
  61 C :   -0.248413
  62 C :   -0.265586
  63 C :   -0.271253
  64 C :   -0.257410
  65 H :    0.136267
  66 H :    0.137337
  67 H :    0.130221
  68 H :    0.126733
  69 H :    0.129475
  70 H :    0.122450
  71 H :    0.138301
  72 H :    0.134730
  73 H :    0.130121
  74 H :    0.144163
  75 C :   -0.270409
  76 C :   -0.276327
  77 C :   -0.278657
  78 C :   -0.258135
  79 C :   -0.252850
  80 H :    0.126593
  81 H :    0.131183
  82 H :    0.140146
  83 H :    0.137803
  84 H :    0.139872
  85 H :    0.132003
  86 H :    0.136291
  87 H :    0.127078
  88 H :    0.133055
  89 H :    0.129574

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.793322  s :     2.793322
      pz      :     1.015590  p :     3.023491
      px      :     1.007628
      py      :     1.000273
      dz2     :     0.078978  d :     0.405418
      dxz     :     0.080850
      dyz     :     0.075883
      dx2y2   :     0.065169
      dxy     :     0.104538
      f0      :     0.005495  f :     0.043898
      f+1     :     0.006316
      f-1     :     0.006477
      f+2     :     0.004653
      f-2     :     0.006599
      f+3     :     0.007701
      f-3     :     0.006656
  1 C s       :     2.787123  s :     2.787123
      pz      :     1.020941  p :     3.031882
      px      :     1.017458
      py      :     0.993483
      dz2     :     0.087352  d :     0.386067
      dxz     :     0.054632
      dyz     :     0.079192
      dx2y2   :     0.089720
      dxy     :     0.075170
      f0      :     0.004905  f :     0.043252
      f+1     :     0.006316
      f-1     :     0.005450
      f+2     :     0.007954
      f-2     :     0.005377
      f+3     :     0.007448
      f-3     :     0.005803
  2 C s       :     2.777228  s :     2.777228
      pz      :     1.028810  p :     3.029957
      px      :     1.012994
      py      :     0.988153
      dz2     :     0.054535  d :     0.409925
      dxz     :     0.082110
      dyz     :     0.086089
      dx2y2   :     0.093818
      dxy     :     0.093372
      f0      :     0.004120  f :     0.044466
      f+1     :     0.005460
      f-1     :     0.005018
      f+2     :     0.007079
      f-2     :     0.006311
      f+3     :     0.008569
      f-3     :     0.007910
  3 C s       :     2.784967  s :     2.784967
      pz      :     1.012490  p :     3.022119
      px      :     1.003822
      py      :     1.005807
      dz2     :     0.052016  d :     0.414632
      dxz     :     0.103148
      dyz     :     0.086309
      dx2y2   :     0.103040
      dxy     :     0.070119
      f0      :     0.004942  f :     0.046039
      f+1     :     0.007260
      f-1     :     0.005741
      f+2     :     0.007207
      f-2     :     0.004973
      f+3     :     0.007246
      f-3     :     0.008670
  4 C s       :     2.785560  s :     2.785560
      pz      :     1.019168  p :     3.026291
      px      :     1.009179
      py      :     0.997945
      dz2     :     0.105983  d :     0.405767
      dxz     :     0.037486
      dyz     :     0.076576
      dx2y2   :     0.104226
      dxy     :     0.081496
      f0      :     0.005695  f :     0.044995
      f+1     :     0.003201
      f-1     :     0.006254
      f+2     :     0.006705
      f-2     :     0.008906
      f+3     :     0.006428
      f-3     :     0.007805
  5 H s       :     0.801923  s :     0.801923
      pz      :     0.014420  p :     0.061497
      px      :     0.022312
      py      :     0.024765
  6 H s       :     0.804840  s :     0.804840
      pz      :     0.029754  p :     0.063455
      px      :     0.016974
      py      :     0.016726
  7 H s       :     0.803466  s :     0.803466
      pz      :     0.016431  p :     0.069900
      px      :     0.036233
      py      :     0.017236
  8 H s       :     0.798839  s :     0.798839
      pz      :     0.032233  p :     0.066452
      px      :     0.017167
      py      :     0.017052
  9 H s       :     0.797512  s :     0.797512
      pz      :     0.023607  p :     0.063516
      px      :     0.022967
      py      :     0.016941
 10 H s       :     0.807828  s :     0.807828
      pz      :     0.035372  p :     0.075726
      px      :     0.018569
      py      :     0.021784
 11 H s       :     0.803388  s :     0.803388
      pz      :     0.022969  p :     0.066771
      px      :     0.014643
      py      :     0.029159
 12 H s       :     0.802909  s :     0.802909
      pz      :     0.022758  p :     0.059716
      px      :     0.024103
      py      :     0.012855
 13 H s       :     0.807306  s :     0.807306
      pz      :     0.037064  p :     0.067316
      px      :     0.015059
      py      :     0.015193
 14 H s       :     0.804073  s :     0.804073
      pz      :     0.015688  p :     0.065067
      px      :     0.034043
      py      :     0.015336
 15 C s       :     2.775956  s :     2.775956
      pz      :     1.000305  p :     3.008191
      px      :     1.008703
      py      :     0.999183
      dz2     :     0.084658  d :     0.429018
      dxz     :     0.049061
      dyz     :     0.124048
      dx2y2   :     0.109337
      dxy     :     0.061915
      f0      :     0.006314  f :     0.046890
      f+1     :     0.006879
      f-1     :     0.007418
      f+2     :     0.006133
      f-2     :     0.007487
      f+3     :     0.007123
      f-3     :     0.005536
 16 C s       :     2.756117  s :     2.756117
      pz      :     1.004736  p :     3.031689
      px      :     1.023839
      py      :     1.003113
      dz2     :     0.074326  d :     0.427531
      dxz     :     0.102491
      dyz     :     0.095985
      dx2y2   :     0.069789
      dxy     :     0.084940
      f0      :     0.010829  f :     0.050000
      f+1     :     0.005046
      f-1     :     0.008610
      f+2     :     0.007255
      f-2     :     0.006404
      f+3     :     0.004744
      f-3     :     0.007113
 17 C s       :     2.746223  s :     2.746223
      pz      :     0.999557  p :     3.027907
      px      :     1.035449
      py      :     0.992902
      dz2     :     0.106024  d :     0.449481
      dxz     :     0.077374
      dyz     :     0.108639
      dx2y2   :     0.037941
      dxy     :     0.119503
      f0      :     0.008062  f :     0.051863
      f+1     :     0.007044
      f-1     :     0.010769
      f+2     :     0.008007
      f-2     :     0.008479
      f+3     :     0.003663
      f-3     :     0.005841
 18 C s       :     2.746041  s :     2.746041
      pz      :     0.994404  p :     3.019539
      px      :     1.014125
      py      :     1.011010
      dz2     :     0.091271  d :     0.467662
      dxz     :     0.092916
      dyz     :     0.103172
      dx2y2   :     0.101048
      dxy     :     0.079255
      f0      :     0.005682  f :     0.054117
      f+1     :     0.005454
      f-1     :     0.012509
      f+2     :     0.007004
      f-2     :     0.008093
      f+3     :     0.009604
      f-3     :     0.005772
 19 C s       :     2.767552  s :     2.767552
      pz      :     0.996042  p :     3.014946
      px      :     1.008755
      py      :     1.010150
      dz2     :     0.086087  d :     0.425370
      dxz     :     0.081456
      dyz     :     0.097904
      dx2y2   :     0.051004
      dxy     :     0.108919
      f0      :     0.008760  f :     0.050785
      f+1     :     0.003792
      f-1     :     0.010354
      f+2     :     0.008872
      f-2     :     0.006966
      f+3     :     0.004333
      f-3     :     0.007708
 20 H s       :     0.800321  s :     0.800321
      pz      :     0.026515  p :     0.065831
      px      :     0.015584
      py      :     0.023732
 21 H s       :     0.800706  s :     0.800706
      pz      :     0.013020  p :     0.059684
      px      :     0.034586
      py      :     0.012078
 22 H s       :     0.795925  s :     0.795925
      pz      :     0.019368  p :     0.072443
      px      :     0.026971
      py      :     0.026105
 23 H s       :     0.800258  s :     0.800258
      pz      :     0.022425  p :     0.066848
      px      :     0.030231
      py      :     0.014191
 24 H s       :     0.799524  s :     0.799524
      pz      :     0.019963  p :     0.072906
      px      :     0.029013
      py      :     0.023930
 25 H s       :     0.804239  s :     0.804239
      pz      :     0.015703  p :     0.070515
      px      :     0.030173
      py      :     0.024640
 26 H s       :     0.796747  s :     0.796747
      pz      :     0.030395  p :     0.070771
      px      :     0.023766
      py      :     0.016610
 27 H s       :     0.799268  s :     0.799268
      pz      :     0.017280  p :     0.062380
      px      :     0.031751
      py      :     0.013349
 28 H s       :     0.796687  s :     0.796687
      pz      :     0.019372  p :     0.061265
      px      :     0.024925
      py      :     0.016968
 29 H s       :     0.799868  s :     0.799868
      pz      :     0.017016  p :     0.066275
      px      :     0.028079
      py      :     0.021181
 30 C s       :     2.779093  s :     2.779093
      pz      :     1.013426  p :     3.037166
      px      :     1.027661
      py      :     0.996079
      dz2     :     0.084500  d :     0.392616
      dxz     :     0.089056
      dyz     :     0.067131
      dx2y2   :     0.059352
      dxy     :     0.092577
      f0      :     0.007673  f :     0.043837
      f+1     :     0.005444
      f-1     :     0.008304
      f+2     :     0.006660
      f-2     :     0.004537
      f+3     :     0.005184
      f-3     :     0.006036
 31 C s       :     2.788390  s :     2.788390
      pz      :     1.010926  p :     3.014177
      px      :     1.018252
      py      :     0.985000
      dz2     :     0.084895  d :     0.402661
      dxz     :     0.053091
      dyz     :     0.087801
      dx2y2   :     0.102304
      dxy     :     0.074570
      f0      :     0.004774  f :     0.043154
      f+1     :     0.003739
      f-1     :     0.006900
      f+2     :     0.008002
      f-2     :     0.006433
      f+3     :     0.006918
      f-3     :     0.006387
 32 C s       :     2.773128  s :     2.773128
      pz      :     1.014809  p :     3.019570
      px      :     1.005497
      py      :     0.999265
      dz2     :     0.084401  d :     0.439518
      dxz     :     0.094025
      dyz     :     0.098656
      dx2y2   :     0.054663
      dxy     :     0.107773
      f0      :     0.009837  f :     0.050267
      f+1     :     0.004344
      f-1     :     0.007201
      f+2     :     0.009762
      f-2     :     0.007085
      f+3     :     0.005383
      f-3     :     0.006654
 33 C s       :     2.777024  s :     2.777024
      pz      :     1.019465  p :     3.024055
      px      :     1.012593
      py      :     0.991997
      dz2     :     0.085944  d :     0.423157
      dxz     :     0.077762
      dyz     :     0.088200
      dx2y2   :     0.101151
      dxy     :     0.070099
      f0      :     0.005394  f :     0.047934
      f+1     :     0.006767
      f-1     :     0.007903
      f+2     :     0.008648
      f-2     :     0.006544
      f+3     :     0.007849
      f-3     :     0.004830
 34 C s       :     2.786972  s :     2.786972
      pz      :     1.008878  p :     3.029941
      px      :     1.035838
      py      :     0.985224
      dz2     :     0.090553  d :     0.406412
      dxz     :     0.066138
      dyz     :     0.104954
      dx2y2   :     0.056922
      dxy     :     0.087845
      f0      :     0.006922  f :     0.043437
      f+1     :     0.005639
      f-1     :     0.009163
      f+2     :     0.004930
      f-2     :     0.006479
      f+3     :     0.003983
      f-3     :     0.006321
 35 H s       :     0.805204  s :     0.805204
      pz      :     0.022186  p :     0.061918
      px      :     0.025597
      py      :     0.014135
 36 H s       :     0.801431  s :     0.801431
      pz      :     0.020419  p :     0.079846
      px      :     0.028166
      py      :     0.031261
 37 H s       :     0.799805  s :     0.799805
      pz      :     0.019138  p :     0.068258
      px      :     0.033340
      py      :     0.015780
 38 H s       :     0.803872  s :     0.803872
      pz      :     0.033130  p :     0.061481
      px      :     0.012924
      py      :     0.015427
 39 H s       :     0.799013  s :     0.799013
      pz      :     0.015141  p :     0.057763
      px      :     0.020923
      py      :     0.021699
 40 H s       :     0.800253  s :     0.800253
      pz      :     0.019496  p :     0.064875
      px      :     0.028033
      py      :     0.017346
 41 H s       :     0.796839  s :     0.796839
      pz      :     0.028661  p :     0.064440
      px      :     0.021240
      py      :     0.014538
 42 H s       :     0.800874  s :     0.800874
      pz      :     0.013397  p :     0.060972
      px      :     0.033732
      py      :     0.013843
 43 H s       :     0.807726  s :     0.807726
      pz      :     0.027023  p :     0.069877
      px      :     0.021185
      py      :     0.021668
 44 H s       :     0.806129  s :     0.806129
      pz      :     0.013571  p :     0.062296
      px      :     0.030000
      py      :     0.018725
 45 C s       :     2.779651  s :     2.779651
      pz      :     0.981560  p :     3.021484
      px      :     1.005282
      py      :     1.034642
      dz2     :     0.070572  d :     0.434250
      dxz     :     0.103282
      dyz     :     0.112775
      dx2y2   :     0.073783
      dxy     :     0.073837
      f0      :     0.005640  f :     0.047454
      f+1     :     0.011891
      f-1     :     0.004740
      f+2     :     0.006477
      f-2     :     0.006575
      f+3     :     0.007182
      f-3     :     0.004950
 46 C s       :     2.772946  s :     2.772946
      pz      :     0.988857  p :     3.032801
      px      :     1.016869
      py      :     1.027075
      dz2     :     0.100468  d :     0.403288
      dxz     :     0.097593
      dyz     :     0.069982
      dx2y2   :     0.072164
      dxy     :     0.063081
      f0      :     0.006151  f :     0.045794
      f+1     :     0.009948
      f-1     :     0.006521
      f+2     :     0.007562
      f-2     :     0.007025
      f+3     :     0.002627
      f-3     :     0.005960
 47 C s       :     2.771698  s :     2.771698
      pz      :     0.984878  p :     3.028216
      px      :     1.006371
      py      :     1.036967
      dz2     :     0.077564  d :     0.397793
      dxz     :     0.109867
      dyz     :     0.071440
      dx2y2   :     0.082629
      dxy     :     0.056294
      f0      :     0.009281  f :     0.043331
      f+1     :     0.006205
      f-1     :     0.005760
      f+2     :     0.005641
      f-2     :     0.005655
      f+3     :     0.005943
      f-3     :     0.004846
 48 C s       :     2.761689  s :     2.761689
      pz      :     1.007908  p :     3.031666
      px      :     1.006645
      py      :     1.017114
      dz2     :     0.089014  d :     0.423323
      dxz     :     0.114009
      dyz     :     0.063804
      dx2y2   :     0.094793
      dxy     :     0.061704
      f0      :     0.009070  f :     0.047074
      f+1     :     0.007030
      f-1     :     0.007585
      f+2     :     0.004749
      f-2     :     0.007417
      f+3     :     0.005561
      f-3     :     0.005662
 49 C s       :     2.768972  s :     2.768972
      pz      :     1.000391  p :     3.023209
      px      :     0.997848
      py      :     1.024970
      dz2     :     0.110513  d :     0.430167
      dxz     :     0.098237
      dyz     :     0.069524
      dx2y2   :     0.045540
      dxy     :     0.106353
      f0      :     0.007317  f :     0.048106
      f+1     :     0.010172
      f-1     :     0.008218
      f+2     :     0.007533
      f-2     :     0.006102
      f+3     :     0.004746
      f-3     :     0.004017
 50 H s       :     0.801618  s :     0.801618
      pz      :     0.021835  p :     0.061766
      px      :     0.015105
      py      :     0.024826
 51 H s       :     0.803220  s :     0.803220
      pz      :     0.023112  p :     0.059395
      px      :     0.012315
      py      :     0.023969
 52 H s       :     0.802113  s :     0.802113
      pz      :     0.018407  p :     0.074850
      px      :     0.033326
      py      :     0.023117
 53 H s       :     0.793219  s :     0.793219
      pz      :     0.015011  p :     0.062043
      px      :     0.014007
      py      :     0.033025
 54 H s       :     0.804431  s :     0.804431
      pz      :     0.024867  p :     0.070210
      px      :     0.026642
      py      :     0.018701
 55 H s       :     0.799454  s :     0.799454
      pz      :     0.018656  p :     0.071051
      px      :     0.017613
      py      :     0.034782
 56 H s       :     0.802405  s :     0.802405
      pz      :     0.015326  p :     0.064888
      px      :     0.014307
      py      :     0.035255
 57 H s       :     0.805121  s :     0.805121
      pz      :     0.027854  p :     0.076890
      px      :     0.028377
      py      :     0.020660
 58 H s       :     0.799642  s :     0.799642
      pz      :     0.015140  p :     0.064280
      px      :     0.017404
      py      :     0.031736
 59 H s       :     0.804659  s :     0.804659
      pz      :     0.014585  p :     0.066674
      px      :     0.027368
      py      :     0.024721
 60 C s       :     2.789057  s :     2.789057
      pz      :     1.018201  p :     3.015889
      px      :     0.993404
      py      :     1.004285
      dz2     :     0.081350  d :     0.429938
      dxz     :     0.072268
      dyz     :     0.068908
      dx2y2   :     0.098921
      dxy     :     0.108491
      f0      :     0.004943  f :     0.046011
      f+1     :     0.003797
      f-1     :     0.006504
      f+2     :     0.005083
      f-2     :     0.007610
      f+3     :     0.009712
      f-3     :     0.008362
 61 C s       :     2.774714  s :     2.774714
      pz      :     1.029784  p :     3.022855
      px      :     0.989253
      py      :     1.003818
      dz2     :     0.075165  d :     0.405264
      dxz     :     0.078130
      dyz     :     0.061774
      dx2y2   :     0.090084
      dxy     :     0.100112
      f0      :     0.005236  f :     0.045579
      f+1     :     0.005357
      f-1     :     0.005446
      f+2     :     0.006697
      f-2     :     0.005740
      f+3     :     0.008631
      f-3     :     0.008472
 62 C s       :     2.763071  s :     2.763071
      pz      :     1.028191  p :     3.034035
      px      :     0.991324
      py      :     1.014520
      dz2     :     0.066303  d :     0.419505
      dxz     :     0.075829
      dyz     :     0.085050
      dx2y2   :     0.101194
      dxy     :     0.091128
      f0      :     0.004508  f :     0.048976
      f+1     :     0.005376
      f-1     :     0.005873
      f+2     :     0.008283
      f-2     :     0.005943
      f+3     :     0.007937
      f-3     :     0.011055
 63 C s       :     2.785841  s :     2.785841
      pz      :     1.012419  p :     3.017552
      px      :     0.996402
      py      :     1.008732
      dz2     :     0.057543  d :     0.421214
      dxz     :     0.093592
      dyz     :     0.074954
      dx2y2   :     0.097456
      dxy     :     0.097668
      f0      :     0.003947  f :     0.046646
      f+1     :     0.005367
      f-1     :     0.007523
      f+2     :     0.005719
      f-2     :     0.006207
      f+3     :     0.007561
      f-3     :     0.010322
 64 C s       :     2.799464  s :     2.799464
      pz      :     1.022705  p :     3.022412
      px      :     1.002008
      py      :     0.997699
      dz2     :     0.045966  d :     0.392419
      dxz     :     0.056233
      dyz     :     0.104607
      dx2y2   :     0.087037
      dxy     :     0.098576
      f0      :     0.004543  f :     0.043115
      f+1     :     0.003855
      f-1     :     0.004957
      f+2     :     0.004179
      f-2     :     0.006143
      f+3     :     0.011568
      f-3     :     0.007869
 65 H s       :     0.803346  s :     0.803346
      pz      :     0.017213  p :     0.060387
      px      :     0.026086
      py      :     0.017088
 66 H s       :     0.804047  s :     0.804047
      pz      :     0.031148  p :     0.058616
      px      :     0.014528
      py      :     0.012940
 67 H s       :     0.801992  s :     0.801992
      pz      :     0.021171  p :     0.067787
      px      :     0.019571
      py      :     0.027044
 68 H s       :     0.801975  s :     0.801975
      pz      :     0.035315  p :     0.071292
      px      :     0.019321
      py      :     0.016656
 69 H s       :     0.798431  s :     0.798431
      pz      :     0.025751  p :     0.072094
      px      :     0.018355
      py      :     0.027988
 70 H s       :     0.807838  s :     0.807838
      pz      :     0.034389  p :     0.069712
      px      :     0.018365
      py      :     0.016959
 71 H s       :     0.803081  s :     0.803081
      pz      :     0.028274  p :     0.058618
      px      :     0.017405
      py      :     0.012939
 72 H s       :     0.798432  s :     0.798432
      pz      :     0.026299  p :     0.066838
      px      :     0.023646
      py      :     0.016893
 73 H s       :     0.804288  s :     0.804288
      pz      :     0.028131  p :     0.065591
      px      :     0.014554
      py      :     0.022906
 74 H s       :     0.799066  s :     0.799066
      pz      :     0.027693  p :     0.056771
      px      :     0.011775
      py      :     0.017303
 75 C s       :     2.774662  s :     2.774662
      pz      :     1.010878  p :     3.031199
      px      :     1.022408
      py      :     0.997912
      dz2     :     0.081743  d :     0.418533
      dxz     :     0.086109
      dyz     :     0.096983
      dx2y2   :     0.064148
      dxy     :     0.089550
      f0      :     0.008570  f :     0.046015
      f+1     :     0.005424
      f-1     :     0.008138
      f+2     :     0.006473
      f-2     :     0.005468
      f+3     :     0.004755
      f-3     :     0.007187
 76 C s       :     2.781135  s :     2.781135
      pz      :     0.996795  p :     3.006856
      px      :     1.007060
      py      :     1.003002
      dz2     :     0.104272  d :     0.438757
      dxz     :     0.085071
      dyz     :     0.094433
      dx2y2   :     0.053707
      dxy     :     0.101274
      f0      :     0.007515  f :     0.049579
      f+1     :     0.005554
      f-1     :     0.012392
      f+2     :     0.007872
      f-2     :     0.005068
      f+3     :     0.004253
      f-3     :     0.006924
 77 C s       :     2.766392  s :     2.766392
      pz      :     1.002482  p :     3.031627
      px      :     1.017990
      py      :     1.011155
      dz2     :     0.099352  d :     0.430729
      dxz     :     0.055037
      dyz     :     0.093123
      dx2y2   :     0.105465
      dxy     :     0.077752
      f0      :     0.004535  f :     0.049909
      f+1     :     0.006421
      f-1     :     0.010099
      f+2     :     0.006461
      f-2     :     0.008181
      f+3     :     0.008542
      f-3     :     0.005670
 78 C s       :     2.786487  s :     2.786487
      pz      :     0.999778  p :     3.019315
      px      :     1.022928
      py      :     0.996609
      dz2     :     0.090738  d :     0.408054
      dxz     :     0.073400
      dyz     :     0.092606
      dx2y2   :     0.046248
      dxy     :     0.105061
      f0      :     0.008397  f :     0.044279
      f+1     :     0.004346
      f-1     :     0.007134
      f+2     :     0.007921
      f-2     :     0.006092
      f+3     :     0.003810
      f-3     :     0.006579
 79 C s       :     2.788766  s :     2.788766
      pz      :     1.004460  p :     3.028564
      px      :     1.020830
      py      :     1.003274
      dz2     :     0.090725  d :     0.391130
      dxz     :     0.043206
      dyz     :     0.095146
      dx2y2   :     0.099689
      dxy     :     0.062365
      f0      :     0.006169  f :     0.044390
      f+1     :     0.006044
      f-1     :     0.007131
      f+2     :     0.006702
      f-2     :     0.005655
      f+3     :     0.008079
      f-3     :     0.004611
 80 H s       :     0.801484  s :     0.801484
      pz      :     0.023133  p :     0.071922
      px      :     0.029964
      py      :     0.018824
 81 H s       :     0.802786  s :     0.802786
      pz      :     0.016079  p :     0.066031
      px      :     0.030002
      py      :     0.019950
 82 H s       :     0.803215  s :     0.803215
      pz      :     0.017388  p :     0.056638
      px      :     0.025308
      py      :     0.013943
 83 H s       :     0.801526  s :     0.801526
      pz      :     0.012813  p :     0.060671
      px      :     0.024741
      py      :     0.023118
 84 H s       :     0.794160  s :     0.794160
      pz      :     0.031266  p :     0.065968
      px      :     0.019282
      py      :     0.015420
 85 H s       :     0.802050  s :     0.802050
      pz      :     0.015285  p :     0.065947
      px      :     0.036153
      py      :     0.014508
 86 H s       :     0.801775  s :     0.801775
      pz      :     0.016445  p :     0.061935
      px      :     0.024927
      py      :     0.020562
 87 H s       :     0.805257  s :     0.805257
      pz      :     0.016193  p :     0.067665
      px      :     0.027713
      py      :     0.023759
 88 H s       :     0.801941  s :     0.801941
      pz      :     0.014612  p :     0.065004
      px      :     0.035835
      py      :     0.014557
 89 H s       :     0.803558  s :     0.803558
      pz      :     0.032332  p :     0.066868
      px      :     0.016140
      py      :     0.018396


                      *****************************
                      * 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      6.2478     6.0000    -0.2478     4.0003     3.6767     0.3236
  1 C      6.1821     6.0000    -0.1821     4.0103     3.6950     0.3153
  2 C      6.2468     6.0000    -0.2468     3.9839     3.6658     0.3181
  3 C      6.1870     6.0000    -0.1870     3.9851     3.6679     0.3172
  4 C      6.2329     6.0000    -0.2329     3.9839     3.6657     0.3182
  5 H      0.8889     1.0000     0.1111     0.9750     0.9218     0.0532
  6 H      0.8845     1.0000     0.1155     0.9756     0.9239     0.0517
  7 H      0.8963     1.0000     0.1037     0.9897     0.9403     0.0494
  8 H      0.8864     1.0000     0.1136     0.9800     0.9303     0.0497
  9 H      0.9027     1.0000     0.0973     0.9806     0.9272     0.0534
 10 H      0.8804     1.0000     0.1196     0.9810     0.9333     0.0477
 11 H      0.8960     1.0000     0.1040     0.9872     0.9361     0.0511
 12 H      0.8929     1.0000     0.1071     0.9777     0.9251     0.0526
 13 H      0.8868     1.0000     0.1132     0.9763     0.9263     0.0500
 14 H      0.8908     1.0000     0.1092     0.9756     0.9244     0.0512
 15 C      6.2431     6.0000    -0.2431     4.0129     3.6937     0.3192
 16 C      6.2122     6.0000    -0.2122     3.9781     3.6671     0.3110
 17 C      6.2333     6.0000    -0.2333     3.9507     3.6377     0.3130
 18 C      6.2292     6.0000    -0.2292     3.9991     3.6898     0.3092
 19 C      6.1824     6.0000    -0.1824     4.0098     3.7005     0.3093
 20 H      0.8903     1.0000     0.1097     0.9777     0.9261     0.0516
 21 H      0.8809     1.0000     0.1191     0.9727     0.9199     0.0528
 22 H      0.8913     1.0000     0.1087     0.9820     0.9337     0.0483
 23 H      0.8752     1.0000     0.1248     0.9743     0.9239     0.0505
 24 H      0.9015     1.0000     0.0985     0.9792     0.9298     0.0494
 25 H      0.8940     1.0000     0.1060     0.9874     0.9369     0.0505
 26 H      0.8898     1.0000     0.1102     0.9726     0.9235     0.0491
 27 H      0.8887     1.0000     0.1113     0.9740     0.9221     0.0518
 28 H      0.8926     1.0000     0.1074     0.9794     0.9283     0.0510
 29 H      0.8906     1.0000     0.1094     0.9807     0.9311     0.0496
 30 C      6.1714     6.0000    -0.1714     3.9578     3.6397     0.3181
 31 C      6.2025     6.0000    -0.2025     4.0132     3.6920     0.3212
 32 C      6.1931     6.0000    -0.1931     4.0112     3.6954     0.3158
 33 C      6.2011     6.0000    -0.2011     3.9539     3.6343     0.3196
 34 C      6.3315     6.0000    -0.3315     3.9828     3.6461     0.3367
 35 H      0.9018     1.0000     0.0982     0.9877     0.9336     0.0540
 36 H      0.9144     1.0000     0.0856     1.0171     0.9677     0.0494
 37 H      0.8977     1.0000     0.1023     0.9808     0.9294     0.0514
 38 H      0.8791     1.0000     0.1209     0.9787     0.9277     0.0509
 39 H      0.8869     1.0000     0.1131     0.9768     0.9242     0.0526
 40 H      0.9059     1.0000     0.0941     0.9914     0.9386     0.0527
 41 H      0.8802     1.0000     0.1198     0.9746     0.9233     0.0512
 42 H      0.8858     1.0000     0.1142     0.9749     0.9228     0.0521
 43 H      0.8647     1.0000     0.1353     0.9612     0.9105     0.0507
 44 H      0.8815     1.0000     0.1185     0.9709     0.9174     0.0534
 45 C      6.2718     6.0000    -0.2718     3.9825     3.6550     0.3275
 46 C      6.1810     6.0000    -0.1810     3.9799     3.6672     0.3127
 47 C      6.2226     6.0000    -0.2226     4.0293     3.7132     0.3161
 48 C      6.2150     6.0000    -0.2150     3.9725     3.6588     0.3137
 49 C      6.2298     6.0000    -0.2298     3.9816     3.6682     0.3135
 50 H      0.8829     1.0000     0.1171     0.9639     0.9107     0.0532
 51 H      0.8743     1.0000     0.1257     0.9687     0.9147     0.0540
 52 H      0.9113     1.0000     0.0887     1.0122     0.9606     0.0516
 53 H      0.8929     1.0000     0.1071     0.9742     0.9214     0.0528
 54 H      0.8792     1.0000     0.1208     0.9799     0.9306     0.0493
 55 H      0.8821     1.0000     0.1179     0.9745     0.9255     0.0489
 56 H      0.9017     1.0000     0.0983     0.9836     0.9300     0.0536
 57 H      0.8833     1.0000     0.1167     0.9785     0.9322     0.0463
 58 H      0.8906     1.0000     0.1094     0.9742     0.9220     0.0522
 59 H      0.8824     1.0000     0.1176     0.9708     0.9211     0.0497
 60 C      6.2345     6.0000    -0.2345     3.9933     3.6721     0.3212
 61 C      6.1903     6.0000    -0.1903     3.9827     3.6717     0.3110
 62 C      6.2412     6.0000    -0.2412     3.9971     3.6856     0.3116
 63 C      6.1946     6.0000    -0.1946     3.9640     3.6405     0.3234
 64 C      6.2137     6.0000    -0.2137     4.0087     3.6857     0.3230
 65 H      0.8868     1.0000     0.1132     0.9741     0.9212     0.0529
 66 H      0.8923     1.0000     0.1077     0.9739     0.9201     0.0539
 67 H      0.8896     1.0000     0.1104     0.9804     0.9310     0.0494
 68 H      0.8922     1.0000     0.1078     0.9809     0.9319     0.0490
 69 H      0.8927     1.0000     0.1073     0.9783     0.9295     0.0489
 70 H      0.8852     1.0000     0.1148     0.9783     0.9292     0.0490
 71 H      0.8961     1.0000     0.1039     0.9812     0.9278     0.0535
 72 H      0.9232     1.0000     0.0768     1.0005     0.9452     0.0552
 73 H      0.8713     1.0000     0.1287     0.9790     0.9297     0.0493
 74 H      0.9004     1.0000     0.0996     0.9799     0.9250     0.0549
 75 C      6.2251     6.0000    -0.2251     3.9829     3.6672     0.3157
 76 C      6.2043     6.0000    -0.2043     3.9847     3.6685     0.3163
 77 C      6.2105     6.0000    -0.2105     3.9889     3.6798     0.3092
 78 C      6.2339     6.0000    -0.2339     3.9885     3.6679     0.3206
 79 C      6.2162     6.0000    -0.2162     3.9831     3.6646     0.3185
 80 H      0.8905     1.0000     0.1095     0.9835     0.9343     0.0492
 81 H      0.8988     1.0000     0.1012     0.9806     0.9290     0.0516
 82 H      0.8986     1.0000     0.1014     0.9748     0.9207     0.0541
 83 H      0.8902     1.0000     0.1098     0.9795     0.9274     0.0521
 84 H      0.8925     1.0000     0.1075     0.9774     0.9264     0.0510
 85 H      0.8858     1.0000     0.1142     0.9773     0.9276     0.0496
 86 H      0.8908     1.0000     0.1092     0.9734     0.9203     0.0530
 87 H      0.8870     1.0000     0.1130     0.9792     0.9290     0.0502
 88 H      0.8995     1.0000     0.1005     0.9824     0.9308     0.0516
 89 H      0.8766     1.0000     0.1234     0.9796     0.9304     0.0492

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9348 B(  0-C ,  4-C ) :   0.9052 B(  0-C ,  5-H ) :   0.9393 
B(  0-C ,  6-H ) :   0.9360 B(  1-C ,  2-C ) :   0.9156 B(  1-C ,  7-H ) :   0.9353 
B(  1-C ,  8-H ) :   0.9330 B(  2-C ,  3-C ) :   0.9140 B(  2-C ,  9-H ) :   0.9359 
B(  2-C , 10-H ) :   0.9388 B(  3-C ,  4-C ) :   0.9221 B(  3-C , 11-H ) :   0.9403 
B(  3-C , 12-H ) :   0.9317 B(  4-C , 13-H ) :   0.9384 B(  4-C , 14-H ) :   0.9445 
B( 15-C , 16-C ) :   0.9280 B( 15-C , 19-C ) :   0.9270 B( 15-C , 20-H ) :   0.9393 
B( 15-C , 21-H ) :   0.9324 B( 16-C , 17-C ) :   0.8973 B( 16-C , 22-H ) :   0.9429 
B( 16-C , 23-H ) :   0.9325 B( 17-C , 18-C ) :   0.9066 B( 17-C , 24-H ) :   0.9464 
B( 17-C , 25-H ) :   0.9419 B( 18-C , 19-C ) :   0.9401 B( 18-C , 26-H ) :   0.9469 
B( 18-C , 27-H ) :   0.9379 B( 19-C , 28-H ) :   0.9323 B( 19-C , 29-H ) :   0.9370 
B( 30-C , 31-C ) :   0.9096 B( 30-C , 34-C ) :   0.8986 B( 30-C , 35-H ) :   0.9273 
B( 30-C , 36-H ) :   0.9539 B( 31-C , 32-C ) :   0.9234 B( 31-C , 37-H ) :   0.9487 
B( 31-C , 38-H ) :   0.9257 B( 32-C , 33-C ) :   0.9313 B( 32-C , 39-H ) :   0.9300 
B( 32-C , 40-H ) :   0.9394 B( 33-C , 34-C ) :   0.8966 B( 33-C , 41-H ) :   0.9333 
B( 33-C , 42-H ) :   0.9302 B( 34-C , 43-H ) :   0.9386 B( 34-C , 44-H ) :   0.9320 
B( 45-C , 46-C ) :   0.9129 B( 45-C , 49-C ) :   0.9196 B( 45-C , 50-H ) :   0.9369 
B( 45-C , 51-H ) :   0.9306 B( 46-C , 47-C ) :   0.9248 B( 46-C , 52-H ) :   0.9405 
B( 46-C , 53-H ) :   0.9406 B( 47-C , 48-C ) :   0.9174 B( 47-C , 54-H ) :   0.9376 
B( 47-C , 55-H ) :   0.9449 B( 48-C , 49-C ) :   0.9108 B( 48-C , 56-H ) :   0.9402 
B( 48-C , 57-H ) :   0.9461 B( 49-C , 58-H ) :   0.9386 B( 49-C , 59-H ) :   0.9383 
B( 60-C , 61-C ) :   0.9223 B( 60-C , 64-C ) :   0.9266 B( 60-C , 65-H ) :   0.9319 
B( 60-C , 66-H ) :   0.9299 B( 61-C , 62-C ) :   0.9074 B( 61-C , 67-H ) :   0.9376 
B( 61-C , 68-H ) :   0.9449 B( 62-C , 63-C ) :   0.9137 B( 62-C , 69-H ) :   0.9463 
B( 62-C , 70-H ) :   0.9421 B( 63-C , 64-C ) :   0.9166 B( 63-C , 71-H ) :   0.9268 
B( 63-C , 72-H ) :   0.9397 B( 64-C , 73-H ) :   0.9283 B( 64-C , 74-H ) :   0.9314 
B( 75-C , 76-C ) :   0.9199 B( 75-C , 79-C ) :   0.9121 B( 75-C , 80-H ) :   0.9393 
B( 75-C , 81-H ) :   0.9415 B( 76-C , 77-C ) :   0.9218 B( 76-C , 82-H ) :   0.9354 
B( 76-C , 83-H ) :   0.9348 B( 77-C , 78-C ) :   0.9222 B( 77-C , 84-H ) :   0.9384 
B( 77-C , 85-H ) :   0.9351 B( 78-C , 79-C ) :   0.9117 B( 78-C , 86-H ) :   0.9380 
B( 78-C , 87-H ) :   0.9417 B( 79-C , 88-H ) :   0.9426 B( 79-C , 89-H ) :   0.9281 



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

Total time                : 1810.180 sec
Integral trafo            :   18.303 sec (  1.0%)
FC preparation            :   40.126 sec (  2.2%)
I/O of integrals          :    0.573 sec (  0.0%)
K(i,j) Operators          :   99.808 sec (  5.5%)
T(i,j) pair energies      :    8.127 sec (  0.4%)
V-calculation             :    0.125 sec (  0.0%)
V**(-1/2)                 :    0.877 sec (  0.0%)
Gamma(ia|P)               :   91.985 sec (  5.1%)
Gamma-Trafo               :    6.797 sec (  0.4%)
D(virtual)                :    2.763 sec (  0.2%)
D(internal)               :  234.537 sec ( 13.0%)
W(virtual)                :    5.517 sec (  0.3%)
W(internal)               :  593.654 sec ( 32.8%)
L(virtual)                :   93.859 sec (  5.2%)
L(internal)               :    3.565 sec (  0.2%)
G(D)                      :   23.175 sec (  1.3%)
G(Z)                      :   24.222 sec (  1.3%)
Z-Vector Solution         :   59.151 sec (  3.3%)
3-Index Derivative        :  125.277 sec (  6.9%)
2-Index Derivative        :    1.203 sec (  0.1%)
Separable Gradient (RIJ)  :   25.168 sec (  1.4%)
Separable Gradient (COSX) :  189.978 sec ( 10.5%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.286231650 Eh
---------------------------------------

The final MP2 gradient
  0:   0.02499370  -0.01616063  -0.00967123
  1:   0.03028278   0.02737292  -0.01993302
  2:  -0.00037053  -0.02248650  -0.04682243
  3:   0.01571014  -0.00988418   0.00573952
  4:  -0.00218639  -0.00251607   0.01643020
  5:  -0.01896075   0.00759858   0.00269779
  6:  -0.00532447   0.00551065   0.01268555
  7:  -0.01074733  -0.00866401   0.00726761
  8:  -0.00827755  -0.00440326   0.00339162
  9:  -0.00200426  -0.00877483   0.00515592
 10:  -0.00547497   0.01679724   0.03848352
 11:   0.00577475   0.00888226   0.00470221
 12:  -0.01923023   0.00413914  -0.01149143
 13:  -0.00223844   0.00700019  -0.00428264
 14:  -0.00198144  -0.00363267  -0.00446442
 15:   0.01557565   0.02930111   0.02101814
 16:  -0.00828085  -0.01177247  -0.01462395
 17:  -0.00243446  -0.00095143  -0.00155035
 18:  -0.04214945  -0.00510680  -0.04229802
 19:   0.03168852   0.00268743   0.02092178
 20:  -0.00261812  -0.00197352   0.00656014
 21:  -0.02198395  -0.01200612  -0.00687800
 22:   0.02192724  -0.01558460   0.02091131
 23:   0.00112477   0.01749995   0.00753876
 24:   0.03358612  -0.01250765  -0.00807768
 25:  -0.02625756  -0.00155584   0.00812881
 26:   0.01863320  -0.00560670  -0.02079551
 27:   0.00165453   0.00213166   0.00972797
 28:  -0.01911742   0.00421892   0.00527126
 29:  -0.00061679   0.00981494  -0.00469559
 30:   0.04994684  -0.04698971   0.00862915
 31:   0.01052016   0.01761615  -0.01245052
 32:  -0.00944887  -0.01962439  -0.02307456
 33:   0.02047979   0.03023065   0.02671165
 34:   0.02308977  -0.00232159   0.00553011
 35:  -0.01704044  -0.01074887   0.00354102
 36:  -0.04256034   0.03482131  -0.01181824
 37:  -0.01315128  -0.00254605  -0.00243487
 38:  -0.00151138   0.00944587   0.01439193
 39:   0.02233320   0.01121541  -0.01101154
 40:  -0.01218910  -0.00518638  -0.00342107
 41:   0.01181559   0.00999102   0.00450017
 42:  -0.01961113  -0.00503689   0.00169847
 43:  -0.02004460   0.00241438   0.00202553
 44:  -0.00418191  -0.02168136  -0.00165225
 45:  -0.02124214  -0.00579468  -0.05557049
 46:  -0.03268781   0.04491100   0.00360803
 47:  -0.00334666  -0.01750045  -0.02225481
 48:   0.03203020  -0.01617495  -0.02123235
 49:  -0.00716048  -0.02206050  -0.00316778
 50:   0.00621499   0.00020775   0.01753617
 51:   0.00103095   0.00319594   0.03164946
 52:   0.02703179  -0.01763812   0.00437306
 53:   0.00941992  -0.01149031   0.00916869
 54:   0.01218182  -0.01897867   0.00624339
 55:  -0.01087359   0.02352634  -0.00278247
 56:   0.01269732   0.00336674   0.00090522
 57:  -0.03115060   0.02018995   0.03622587
 58:   0.00372592   0.00161788  -0.00791185
 59:   0.00173270   0.01140056   0.00289296
 60:  -0.03585979   0.00699336   0.02856353
 61:   0.01817441   0.01161834   0.00659929
 62:  -0.04417098   0.00678128   0.02044974
 63:   0.02444694   0.02258454   0.01242974
 64:   0.01873742  -0.01327122  -0.04636681
 65:   0.01658059  -0.00581272   0.00634754
 66:   0.01388017   0.00588548  -0.01839903
 67:  -0.00535535  -0.00965911  -0.00104820
 68:  -0.01084631  -0.00537770  -0.02286108
 69:   0.00757826  -0.02590640   0.01368045
 70:   0.00192927  -0.00020420  -0.01761989
 71:  -0.00828815   0.01032177  -0.02336788
 72:   0.01260521   0.01544117   0.01390664
 73:  -0.00703537  -0.00546254  -0.00078485
 74:  -0.00089562  -0.01373084   0.02788913
 75:  -0.02118299   0.00065189   0.00706128
 76:  -0.01861479  -0.03841205  -0.00274035
 77:  -0.01045743   0.01752522   0.00951722
 78:  -0.02666979   0.02545447  -0.00307578
 79:   0.01759179  -0.01700019   0.03523148
 80:   0.01525212   0.00022699  -0.02612801
 81:   0.00423271  -0.01320780  -0.00205456
 82:   0.02345490   0.00676525  -0.01489818
 83:  -0.01532814   0.00746215  -0.00004251
 84:   0.00305417   0.01776685   0.00581269
 85:   0.00493666  -0.00666650  -0.00228288
 86:   0.01561178  -0.00744642   0.00439570
 87:   0.00599558   0.00372737  -0.00383689
 88:   0.00197908   0.00273314  -0.00802009
 89:  -0.00027089   0.00031020  -0.00002819

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.280519
-----------------------------------

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

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.286231649673
-------------------------   --------------------


                            ***************************************
                            *     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  = (39.723620, 32.168899 31.333338)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.03967      -0.02310      -0.43099
Nuclear contribution   :      0.05623       0.01607       0.40970
                        -----------------------------------------
Total Dipole Moment    :      0.01656      -0.00704      -0.02129
                        -----------------------------------------
Magnitude (a.u.)       :      0.02787
Magnitude (Debye)      :      0.07085



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003407     0.002397     0.001975 
Rotational constants in MHz :   102.138059    71.872430    59.195839 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.024268     0.007228    -0.011652 
x,y,z [Debye]:    -0.061684     0.018372    -0.029616 

 

                         *** 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  = (39.723620, 32.168899 31.333338)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.04008      -0.02215      -0.43068
Nuclear contribution   :      0.05623       0.01607       0.40970
                        -----------------------------------------
Total Dipole Moment    :      0.01616      -0.00608      -0.02097
                        -----------------------------------------
Magnitude (a.u.)       :      0.02716
Magnitude (Debye)      :      0.06905



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003407     0.002397     0.001975 
Rotational constants in MHz :   102.138059    71.872430    59.195839 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.024006     0.006423    -0.010972 
x,y,z [Debye]:    -0.061018     0.016327    -0.027889 

 

                           *** 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  = (39.723620, 32.168899 31.333338)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.05146      -0.02070      -0.42111
Nuclear contribution   :      0.05623       0.01607       0.40970
                        -----------------------------------------
Total Dipole Moment    :      0.00477      -0.00464      -0.01141
                        -----------------------------------------
Magnitude (a.u.)       :      0.01321
Magnitude (Debye)      :      0.03357



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003407     0.002397     0.001975 
Rotational constants in MHz :   102.138059    71.872430    59.195839 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.009968     0.001981    -0.008432 
x,y,z [Debye]:    -0.025337     0.005036    -0.021433 

 

Timings for individual modules:

Sum of individual times         ...     2078.852 sec (=  34.648 min)
GTO integral calculation        ...        5.648 sec (=   0.094 min)   0.3 %
SCF iterations                  ...      259.480 sec (=   4.325 min)  12.5 %
MP2 module                      ...     1813.724 sec (=  30.229 min)  87.2 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 45 seconds 329 msec
