
                                 *****************
                                 * 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  19.05  19.53  13.2  #1
| 14>   C  18.73  18.3  12.36  #2
| 15>   C  19.47  18.38  11.06  #3
| 16>   C  20.52  19.45  11.22  #4
| 17>   C  20.21  20.25  12.56  #5
| 18>   H  19.43  19.22  14.19  #6
| 19>   H  18.24  20.15  13.32  #7
| 20>   H  17.72  18.14  12.16  #8
| 21>   H  18.98  17.39  12.89  #9
| 22>   H  18.69  18.47  10.27  #10
| 23>   H  20.04  17.42  10.96  #11
| 24>   H  20.57  20.15  10.38  #12
| 25>   H  21.46  18.93  11.36  #13
| 26>   H  19.94  21.33  12.51  #14
| 27>   H  21.08  20.11  13.27  #15
| 28>   C  16.12  22.74  18.06  #16
| 29>   C  15.3  23.05  16.77  #17
| 30>   C  15.53  21.93  15.81  #18
| 31>   C  16.69  21.12  16.31  #19
| 32>   C  17.28  21.75  17.63  #20
| 33>   H  15.52  22.31  18.8  #21
| 34>   H  16.46  23.64  18.54  #22
| 35>   H  15.69  23.98  16.4  #23
| 36>   H  14.24  23.13  16.88  #24
| 37>   H  15.94  22.33  14.86  #25
| 38>   H  14.7  21.19  15.7  #26
| 39>   H  17.43  21.3  15.58  #27
| 40>   H  16.56  20.02  16.28  #28
| 41>   H  18.15  22.39  17.45  #29
| 42>   H  17.49  21.14  18.46  #30
| 43>   C  17.84  21.66  9.07  #31
| 44>   C  17.59  21.83  10.56  #32
| 45>   C  16.15  22.48  10.75  #33
| 46>   C  15.48  22.31  9.43  #34
| 47>   C  16.48  21.54  8.51  #35
| 48>   H  18.32  20.76  8.91  #36
| 49>   H  18.41  22.5  8.61  #37
| 50>   H  18.43  22.46  10.88  #38
| 51>   H  17.62  20.87  11.13  #39
| 52>   H  16.12  23.46  11.12  #40
| 53>   H  15.56  22  11.5  #41
| 54>   H  15.28  23.26  8.94  #42
| 55>   H  14.6  21.69  9.62  #43
| 56>   H  16.4  21.85  7.49  #44
| 57>   H  16.26  20.54  8.53  #45
| 58>   C  13.46  19.12  13.57  #46
| 59>   C  15  18.71  13.82  #47
| 60>   C  15.04  17.24  13.95  #48
| 61>   C  13.78  16.67  13.21  #49
| 62>   C  12.74  17.77  13.21  #50
| 63>   H  13.49  19.77  12.68  #51
| 64>   H  12.97  19.53  14.5  #52
| 65>   H  15.25  19.4  14.6  #53
| 66>   H  15.51  19.15  13.04  #54
| 67>   H  14.84  17.04  15.07  #55
| 68>   H  15.93  16.76  13.6  #56
| 69>   H  13.26  15.8  13.62  #57
| 70>   H  13.84  16.51  12.13  #58
| 71>   H  12.03  17.67  14.06  #59
| 72>   H  12.16  17.76  12.43  #60
| 73>   C  16.21  16.85  10.44  #61
| 74>   C  16.13  18.21  9.74  #62
| 75>   C  16.64  17.95  8.3  #63
| 76>   C  17.06  16.5  8.14  #64
| 77>   C  16.86  15.78  9.47  #65
| 78>   H  15.28  16.45  10.88  #66
| 79>   H  16.91  16.84  11.28  #67
| 80>   H  16.64  19.02  10.21  #68
| 81>   H  15.07  18.52  9.71  #69
| 82>   H  17.46  18.6  7.91  #70
| 83>   H  15.8  18.08  7.62  #71
| 84>   H  18.03  16.44  7.65  #72
| 85>   H  16.39  16.07  7.38  #73
| 86>   H  17.83  15.5  9.87  #74
| 87>   H  16.3  14.9  9.42  #75
| 88>   C  26.63  20.93  11.85  #76
| 89>   C  25.45  21.8  12.22  #77
| 90>   C  24.27  20.85  12.49  #78
| 91>   C  24.81  19.42  12.43  #79
| 92>   C  26.21  19.44  11.7  #80
| 93>   H  27.58  21.04  12.37  #81
| 94>   H  26.99  21.3  10.89  #82
| 95>   H  25.23  22.39  11.34  #83
| 96>   H  25.71  22.5  13.1  #84
| 97>   H  23.58  20.93  11.69  #85
| 98>   H  23.78  20.89  13.48  #86
| 99>   H  24.09  18.78  11.92  #87
|100>   H  24.98  19.01  13.41  #88
|101>   H  26.05  19.22  10.64  #89
|102>   H  27.01  18.82  12.13  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     19.050000   19.530000   13.200000
  C     18.730000   18.300000   12.360000
  C     19.470000   18.380000   11.060000
  C     20.520000   19.450000   11.220000
  C     20.210000   20.250000   12.560000
  H     19.430000   19.220000   14.190000
  H     18.240000   20.150000   13.320000
  H     17.720000   18.140000   12.160000
  H     18.980000   17.390000   12.890000
  H     18.690000   18.470000   10.270000
  H     20.040000   17.420000   10.960000
  H     20.570000   20.150000   10.380000
  H     21.460000   18.930000   11.360000
  H     19.940000   21.330000   12.510000
  H     21.080000   20.110000   13.270000
  C     16.120000   22.740000   18.060000
  C     15.300000   23.050000   16.770000
  C     15.530000   21.930000   15.810000
  C     16.690000   21.120000   16.310000
  C     17.280000   21.750000   17.630000
  H     15.520000   22.310000   18.800000
  H     16.460000   23.640000   18.540000
  H     15.690000   23.980000   16.400000
  H     14.240000   23.130000   16.880000
  H     15.940000   22.330000   14.860000
  H     14.700000   21.190000   15.700000
  H     17.430000   21.300000   15.580000
  H     16.560000   20.020000   16.280000
  H     18.150000   22.390000   17.450000
  H     17.490000   21.140000   18.460000
  C     17.840000   21.660000    9.070000
  C     17.590000   21.830000   10.560000
  C     16.150000   22.480000   10.750000
  C     15.480000   22.310000    9.430000
  C     16.480000   21.540000    8.510000
  H     18.320000   20.760000    8.910000
  H     18.410000   22.500000    8.610000
  H     18.430000   22.460000   10.880000
  H     17.620000   20.870000   11.130000
  H     16.120000   23.460000   11.120000
  H     15.560000   22.000000   11.500000
  H     15.280000   23.260000    8.940000
  H     14.600000   21.690000    9.620000
  H     16.400000   21.850000    7.490000
  H     16.260000   20.540000    8.530000
  C     13.460000   19.120000   13.570000
  C     15.000000   18.710000   13.820000
  C     15.040000   17.240000   13.950000
  C     13.780000   16.670000   13.210000
  C     12.740000   17.770000   13.210000
  H     13.490000   19.770000   12.680000
  H     12.970000   19.530000   14.500000
  H     15.250000   19.400000   14.600000
  H     15.510000   19.150000   13.040000
  H     14.840000   17.040000   15.070000
  H     15.930000   16.760000   13.600000
  H     13.260000   15.800000   13.620000
  H     13.840000   16.510000   12.130000
  H     12.030000   17.670000   14.060000
  H     12.160000   17.760000   12.430000
  C     16.210000   16.850000   10.440000
  C     16.130000   18.210000    9.740000
  C     16.640000   17.950000    8.300000
  C     17.060000   16.500000    8.140000
  C     16.860000   15.780000    9.470000
  H     15.280000   16.450000   10.880000
  H     16.910000   16.840000   11.280000
  H     16.640000   19.020000   10.210000
  H     15.070000   18.520000    9.710000
  H     17.460000   18.600000    7.910000
  H     15.800000   18.080000    7.620000
  H     18.030000   16.440000    7.650000
  H     16.390000   16.070000    7.380000
  H     17.830000   15.500000    9.870000
  H     16.300000   14.900000    9.420000
  C     26.630000   20.930000   11.850000
  C     25.450000   21.800000   12.220000
  C     24.270000   20.850000   12.490000
  C     24.810000   19.420000   12.430000
  C     26.210000   19.440000   11.700000
  H     27.580000   21.040000   12.370000
  H     26.990000   21.300000   10.890000
  H     25.230000   22.390000   11.340000
  H     25.710000   22.500000   13.100000
  H     23.580000   20.930000   11.690000
  H     23.780000   20.890000   13.480000
  H     24.090000   18.780000   11.920000
  H     24.980000   19.010000   13.410000
  H     26.050000   19.220000   10.640000
  H     27.010000   18.820000   12.130000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   35.999283   36.906351   24.944385
   1 C     6.0000    0    12.011   35.394570   34.581988   23.357015
   2 C     6.0000    0    12.011   36.792968   34.733166   20.900371
   3 C     6.0000    0    12.011   38.777180   36.755173   21.202727
   4 C     6.0000    0    12.011   38.191365   38.266954   23.734960
   5 H     1.0000    0     1.008   36.717379   36.320536   26.815214
   6 H     1.0000    0     1.008   34.468605   38.077982   25.171152
   7 H     1.0000    0     1.008   33.485947   34.279632   22.979070
   8 H     1.0000    0     1.008   35.867002   32.862337   24.358570
   9 H     1.0000    0     1.008   35.318981   34.903242   19.407487
  10 H     1.0000    0     1.008   37.870112   32.919029   20.711398
  11 H     1.0000    0     1.008   38.871667   38.077982   19.615357
  12 H     1.0000    0     1.008   40.553523   35.772516   21.467289
  13 H     1.0000    0     1.008   37.681139   40.307858   23.640474
  14 H     1.0000    0     1.008   39.835427   38.002393   25.076666
  15 C     6.0000    0    12.011   30.462385   42.972372   34.128454
  16 C     6.0000    0    12.011   28.912810   43.558187   31.690707
  17 C     6.0000    0    12.011   29.347447   41.441694   29.876570
  18 C     6.0000    0    12.011   31.539529   39.911016   30.821433
  19 C     6.0000    0    12.011   32.654468   41.101543   33.315872
  20 H     1.0000    0     1.008   29.328550   42.159790   35.526851
  21 H     1.0000    0     1.008   31.104892   44.673126   35.035523
  22 H     1.0000    0     1.008   29.649803   45.315633   30.991509
  23 H     1.0000    0     1.008   26.909700   43.709365   31.898577
  24 H     1.0000    0     1.008   30.122235   42.197585   28.081330
  25 H     1.0000    0     1.008   27.778974   40.043297   29.668700
  26 H     1.0000    0     1.008   32.937927   40.251167   29.441933
  27 H     1.0000    0     1.008   31.293865   37.832317   30.764741
  28 H     1.0000    0     1.008   34.298529   42.310968   32.975721
  29 H     1.0000    0     1.008   33.051310   39.948810   34.884344
  30 C     6.0000    0    12.011   33.712714   40.931468   17.139816
  31 C     6.0000    0    12.011   33.240283   41.252722   19.955508
  32 C     6.0000    0    12.011   30.519077   42.481043   20.314556
  33 C     6.0000    0    12.011   29.252961   42.159790   17.820117
  34 C     6.0000    0    12.011   31.142687   40.704701   16.081569
  35 H     1.0000    0     1.008   34.619783   39.230715   16.837460
  36 H     1.0000    0     1.008   34.789858   42.518838   16.270542
  37 H     1.0000    0     1.008   34.827653   42.443249   20.560220
  38 H     1.0000    0     1.008   33.296974   39.438584   21.032652
  39 H     1.0000    0     1.008   30.462385   44.332975   21.013755
  40 H     1.0000    0     1.008   29.404139   41.573975   21.731851
  41 H     1.0000    0     1.008   28.875015   43.955030   16.894152
  42 H     1.0000    0     1.008   27.590002   40.988160   18.179165
  43 H     1.0000    0     1.008   30.991509   41.290516   14.154049
  44 H     1.0000    0     1.008   30.726947   38.814975   16.119364
  45 C     6.0000    0    12.011   25.435714   36.131564   25.643584
  46 C     6.0000    0    12.011   28.345892   35.356776   26.116015
  47 C     6.0000    0    12.011   28.421481   32.578879   26.361680
  48 C     6.0000    0    12.011   26.040426   31.501735   24.963282
  49 C     6.0000    0    12.011   24.075111   33.580433   24.963282
  50 H     1.0000    0     1.008   25.492406   37.359886   23.961727
  51 H     1.0000    0     1.008   24.509748   36.906351   27.401029
  52 H     1.0000    0     1.008   28.818324   36.660687   27.590002
  53 H     1.0000    0     1.008   29.309652   36.188255   24.642029
  54 H     1.0000    0     1.008   28.043536   32.200933   28.478173
  55 H     1.0000    0     1.008   30.103337   31.671810   25.700275
  56 H     1.0000    0     1.008   25.057769   29.857673   25.738070
  57 H     1.0000    0     1.008   26.153810   31.199378   22.922378
  58 H     1.0000    0     1.008   22.733405   33.391461   26.569549
  59 H     1.0000    0     1.008   22.979070   33.561536   23.489296
  60 C     6.0000    0    12.011   30.632461   31.841885   19.728741
  61 C     6.0000    0    12.011   30.481283   34.411913   18.405933
  62 C     6.0000    0    12.011   31.445043   33.920584   15.684727
  63 C     6.0000    0    12.011   32.238728   31.180481   15.382371
  64 C     6.0000    0    12.011   31.860783   29.819878   17.895706
  65 H     1.0000    0     1.008   28.875015   31.085995   20.560220
  66 H     1.0000    0     1.008   31.955269   31.822988   21.316111
  67 H     1.0000    0     1.008   31.445043   35.942591   19.294104
  68 H     1.0000    0     1.008   28.478173   34.997728   18.349241
  69 H     1.0000    0     1.008   32.994618   35.148906   14.947734
  70 H     1.0000    0     1.008   29.857673   34.166249   14.399713
  71 H     1.0000    0     1.008   34.071762   31.067098   14.456405
  72 H     1.0000    0     1.008   30.972611   30.367899   13.946179
  73 H     1.0000    0     1.008   33.693817   29.290755   18.651597
  74 H     1.0000    0     1.008   30.802536   28.156919   17.801220
  75 C     6.0000    0    12.011   50.323407   39.551968   22.393255
  76 C     6.0000    0    12.011   48.093530   41.196030   23.092453
  77 C     6.0000    0    12.011   45.863653   39.400790   23.602679
  78 C     6.0000    0    12.011   46.884105   36.698482   23.489296
  79 C     6.0000    0    12.011   49.529722   36.736276   22.109796
  80 H     1.0000    0     1.008   52.118647   39.759838   23.375912
  81 H     1.0000    0     1.008   51.003708   40.251167   20.579118
  82 H     1.0000    0     1.008   47.677790   42.310968   21.429494
  83 H     1.0000    0     1.008   48.584859   42.518838   24.755412
  84 H     1.0000    0     1.008   44.559742   39.551968   22.090899
  85 H     1.0000    0     1.008   44.937687   39.476379   25.473508
  86 H     1.0000    0     1.008   45.523503   35.489057   22.525536
  87 H     1.0000    0     1.008   47.205359   35.923694   25.341227
  88 H     1.0000    0     1.008   49.227366   36.320536   20.106686
  89 H     1.0000    0     1.008   51.041503   35.564646   22.922378

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.523450032000     0.00000000     0.00000000
 C      2   1   0     1.497998664886   109.36716803     0.00000000
 C      3   2   1     1.507647173579   106.84863843    14.55680062
 C      1   2   3     1.507846145998   108.24534015   348.40719956
 H      1   2   3     1.104807675571   109.86382316   234.91208814
 H      1   2   3     1.027083248817   112.71464533   112.33322864
 H      2   1   3     1.041969289375   115.68456744   236.90822943
 H      2   1   3     1.082358535791   111.11841377   122.68381910
 H      3   2   1     1.113822247937   105.89635384   245.09418970
 H      3   2   1     1.120937107959   106.43211674   126.64084652
 H      4   3   2     1.094577544078   113.84382546   226.23247889
 H      4   3   2     1.083328205116   106.10249879   103.23113294
 H      5   1   2     1.114360803331   107.18309213   132.61743783
 H      5   1   2     1.131635983875   105.43040238   249.25734564
 C      7   1   2     5.802594247403   130.76925149   133.61285423
 C     16   7   1     1.559679454247    66.74452699   180.29140572
 C     17  16   7     1.492950099635   107.56191677    24.46750752
 C     18  17  16     1.500566559670   108.04621086   346.86684052
 C     19  18  17     1.577149327109   110.63687019   358.28345748
 H     16   7   1     1.045227248018   127.18800403   280.27440664
 H     16   7   1     1.075174404457   128.51942587    80.42000923
 H     17  16   7     1.074197374787   105.43144214   264.98100553
 H     17  16   7     1.068690787833   116.82197356   143.37613647
 H     18  17  16     1.109324118551   109.70053079   237.37362218
 H     18  17  16     1.117407714310   116.46691032   103.95600772
 H     19  18  17     1.054940756630   102.68447402   247.36473613
 H     19  18  17     1.108061370142   115.85867437   135.37554053
 H     20  19  18     1.094942920887   113.14969837   262.96547117
 H     20  19  18     1.051237366155   120.24854986   133.17970478
 C     12   4   3     3.383651873346   123.06896092    48.60366439
 C     31  12   4     1.520361799047    78.64684605    45.02831585
 C     32  31  12     1.591288785859   108.14908366   185.41797371
 C     33  32  31     1.490033556669   104.74550270    15.32072413
 C     31  12   4     1.475669339656   148.67257282   308.12138916
 H     31  12   4     1.032472759931    45.24296594   273.18944492
 H     31  12   4     1.114495401516    94.79002029   158.41989538
 H     32  31  12     1.097679370308   102.94665909    63.25132140
 H     32  31  12     1.116870628139   113.55539245   305.67810388
 H     33  32  31     1.047950380505   116.74690581   248.20205486
 H     33  32  31     1.068176015458   113.58514425   133.91766100
 H     34  33  32     1.087474137624   112.46977205   245.38755164
 H     34  33  32     1.093114815561   105.82617715   118.79524454
 H     35  31  12     1.069065012055   114.04524114   243.60067178
 H     35  31  12     1.024109369159   105.66282434     0.34557464
 C     26  18  17     3.218602181072   141.00763595   153.08710985
 C     46  26  18     1.613133596451    72.12790417    57.97946404
 C     47  46  26     1.476279106402   107.01347711   136.62133066
 C     48  47  46     1.568470592647   107.37072454    23.79951939
 C     49  48  47     1.513803157613   106.72781338   334.96016610
 H     46  26  18     1.102497165529    98.31227172   315.43089790
 H     46  26  18     1.128317331250    52.27655537   196.84377512
 H     47  46  26     1.070980858839    99.90233080     5.34783107
 H     47  46  26     1.030582359639   104.27767562   263.06790658
 H     48  47  46     1.155162326255   104.66026417   272.79271358
 H     48  47  46     1.070046727952   116.12963047   148.05483700
 H     49  48  47     1.093343495888   119.62499498   216.73309024
 H     49  48  47     1.093434954627   118.36562304    84.42220190
 H     50  49  48     1.112025179571   111.91897127   264.99479590
 H     50  49  48     0.972059668950   113.73108955   148.28726576
 C      8   2   1     2.627279962242   139.30234664   159.24952524
 C     61   8   2     1.531665759884    83.87163034   262.64988707
 C     62  61   8     1.549612854877   104.98240314   123.43279721
 C     63  62  61     1.518057969908   110.44206080   358.12641757
 C     64  63  62     1.525549081479   108.82284123   359.05822106
 H     61   8   2     1.103856874780   113.65242859   145.39465986
 H     61   8   2     1.093480681128    29.96356120    70.30919936
 H     62  61   8     1.066348911004   116.61881388   358.42427102
 H     62  61   8     1.104807675571   108.15966060   240.53591634
 H     63  62  61     1.116691542011   117.94031020   232.71577737
 H     63  62  61     1.088531120364   107.84826053   112.54897359
 H     64  63  62     1.088393311262   110.28438304   226.96228808
 H     64  63  62     1.100636179671   106.11265273   117.08950026
 H     65  64  63     1.085955800206   109.00870994   247.01205589
 H     65  64  63     1.044270080008   115.23169485   127.73886240
 C     13   4   3     5.564979784330   130.16429232   176.12465935
 C     76  13   4     1.512018518405    60.21894136    24.94969008
 C     77  76  13     1.538765739156   106.62840651    20.93841772
 C     78  77  76     1.529738539751   107.43023224     6.29105813
 C     76  13   4     1.555313473227    52.86711658   188.58552948
 H     76  13   4     1.088577052854   152.76476881   124.28168059
 H     76  13   4     1.090000000000   110.56558480   287.63365155
 H     77  76  13     1.082081327812   105.86606388   265.10379782
 H     77  76  13     1.154123043700   111.08541756   146.21868136
 H     78  77  76     1.059481005021   108.68170405   252.34666026
 H     78  77  76     1.105350623106   118.34342885   122.25692335
 H     79  78  77     1.090000000000   109.51477989   220.19852650
 H     79  78  77     1.075825264622   112.10510767   100.50900851
 H     80  76  13     1.094349121624   108.99518631    82.61616963
 H     80  76  13     1.099681772150   107.81597669   204.19097664

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.878903339193     0.00000000     0.00000000
 C      2   1   0     2.830807225614   109.36716803     0.00000000
 C      3   2   1     2.849040264644   106.84863843    14.55680062
 C      1   2   3     2.849416268024   108.24534015   348.40719956
 H      1   2   3     2.087783937483   109.86382316   234.91208814
 H      1   2   3     1.940906057002   112.71464533   112.33322864
 H      2   1   3     1.969036596875   115.68456744   236.90822943
 H      2   1   3     2.045361211357   111.11841377   122.68381910
 H      3   2   1     2.104819010470   105.89635384   245.09418970
 H      3   2   1     2.118264147393   106.43211674   126.64084652
 H      4   3   2     2.068451790648   113.84382546   226.23247889
 H      4   3   2     2.047193620822   106.10249879   103.23113294
 H      5   1   2     2.105836732672   107.18309213   132.61743783
 H      5   1   2     2.138482092814   105.43040238   249.25734564
 C      7   1   2    10.965313993859   130.76925149   133.61285423
 C     16   7   1     2.947367025230    66.74452699   180.29140572
 C     17  16   7     2.821266819920   107.56191677    24.46750752
 C     18  17  16     2.835659843497   108.04621086   346.86684052
 C     19  18  17     2.980380300534   110.63687019   358.28345748
 H     16   7   1     1.975193246467   127.18800403   280.27440664
 H     16   7   1     2.031785170626   128.51942587    80.42000923
 H     17  16   7     2.029938852125   105.43144214   264.98100553
 H     17  16   7     2.019532910850   116.82197356   143.37613647
 H     18  17  16     2.096318777816   109.70053079   237.37362218
 H     18  17  16     2.111594559977   116.46691032   103.95600772
 H     19  18  17     1.993549117543   102.68447402   247.36473613
 H     19  18  17     2.093932529145   115.85867437   135.37554053
 H     20  19  18     2.069142252752   113.14969837   262.96547117
 H     20  19  18     1.986550723777   120.24854986   133.17970478
 C     12   4   3     6.394175373154   123.06896092    48.60366439
 C     31  12   4     2.873067424674    78.64684605    45.02831585
 C     32  31  12     3.007100005253   108.14908366   185.41797371
 C     33  32  31     2.815755352457   104.74550270    15.32072413
 C     31  12   4     2.788610916174   148.67257282   308.12138916
 H     31  12   4     1.951090757004    45.24296594   273.18944492
 H     31  12   4     2.106091086380    94.79002029   158.41989538
 H     32  31  12     2.074313392737   102.94665909    63.25132140
 H     32  31  12     2.110579614204   113.55539245   305.67810388
 H     33  32  31     1.980339221093   116.74690581   248.20205486
 H     33  32  31     2.018560132039   113.58514425   133.91766100
 H     34  33  32     2.055028297831   112.46977205   245.38755164
 H     34  33  32     2.065687634343   105.82617715   118.79524454
 H     35  31  12     2.020240092141   114.04524114   243.60067178
 H     35  31  12     1.935286238894   105.66282434     0.34557464
 C     26  18  17     6.082276656267   141.00763595   153.08710985
 C     46  26  18     3.048380714720    72.12790417    57.97946404
 C     47  46  26     2.789763208330   107.01347711   136.62133066
 C     48  47  46     2.963979869213   107.37072454    23.79951939
 C     49  48  47     2.860673388554   106.72781338   334.96016610
 H     46  26  18     2.083417706275    98.31227172   315.43089790
 H     46  26  18     2.132210748220    52.27655537   196.84377512
 H     47  46  26     2.023860517878    99.90233080     5.34783107
 H     47  46  26     1.947518418169   104.27767562   263.06790658
 H     48  47  46     2.182940436846   104.66026417   272.79271358
 H     48  47  46     2.022095266327   116.12963047   148.05483700
 H     49  48  47     2.066119777532   119.62499498   216.73309024
 H     49  48  47     2.066292609502   118.36562304    84.42220190
 H     50  49  48     2.101423043414   111.91897127   264.99479590
 H     50  49  48     1.836926560146   113.73108955   148.28726576
 C      8   2   1     4.964839605777   139.30234664   159.24952524
 C     61   8   2     2.894428814885    83.87163034   262.64988707
 C     62  61   8     2.928343909321   104.98240314   123.43279721
 C     63  62  61     2.868713818542   110.44206080   358.12641757
 C     64  63  62     2.882869967850   108.82284123   359.05822106
 H     61   8   2     2.085987184381   113.65242859   145.39465986
 H     61   8   2     2.066379020065    29.96356120    70.30919936
 H     62  61   8     2.015107405003   116.61881388   358.42427102
 H     62  61   8     2.087783937483   108.15966060   240.53591634
 H     63  62  61     2.110241190468   117.94031020   232.71577737
 H     63  62  61     2.057025705738   107.84826053   112.54897359
 H     64  63  62     2.056765284277   110.28438304   226.96228808
 H     64  63  62     2.079900952663   106.11265273   117.08950026
 H     65  64  63     2.052159055932   109.00870994   247.01205589
 H     65  64  63     1.973384461063   115.23169485   127.73886240
 C     13   4   3    10.516287733192   130.16429232   176.12465935
 C     76  13   4     2.857300909203    60.21894136    24.94969008
 C     77  76  13     2.907845831266   106.62840651    20.93841772
 C     78  77  76     2.890786896634   107.43023224     6.29105813
 C     76  13   4     2.939116516796    52.86711658   188.58552948
 H     76  13   4     2.057112505565   152.76476881   124.28168059
 H     76  13   4     2.059801485974   110.56558480   287.63365155
 H     77  76  13     2.044837364195   105.86606388   265.10379782
 H     77  76  13     2.180976477441   111.08541756   146.21868136
 H     78  77  76     2.002128943581   108.68170405   252.34666026
 H     78  77  76     2.088809959629   118.34342885   122.25692335
 H     79  78  77     2.059801485974   109.51477989   220.19852650
 H     79  78  77     2.033015118090   112.10510767   100.50900851
 H     80  76  13     2.068020134767   108.99518631    82.61616963
 H     80  76  13     2.078097383830   107.81597669   204.19097664

---------------------
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             ...     86002
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    156403
          la=0 lb=0:  29835 shell pairs
          la=1 lb=0:  27054 shell pairs
          la=1 lb=1:   6187 shell pairs
          la=2 lb=0:  10048 shell pairs
          la=2 lb=1:   4539 shell pairs
          la=2 lb=2:    862 shell pairs
          la=3 lb=0:   4557 shell pairs
          la=3 lb=1:   2034 shell pairs
          la=3 lb=2:    726 shell pairs
          la=3 lb=3:    160 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.7 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3041.219410438592 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 122.2 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            ....   3041.2194104386 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                        ... 4.832e-05
Time for diagonalization                   ...    0.273 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.226 sec
Total time needed                          ...    0.508 sec

Time for model grid setup =    0.829 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 (   2.9 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                  ...    46644
Total number of batches                      ...      786
Average number of points per batch           ...       59
Average number of grid points per atom       ...      518
UseSFitting                                  ... on

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

Total number of grid points                  ...    94878
Total number of batches                      ...     1524
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1054
UseSFitting                                  ... on

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

Total number of grid points                  ...   204304
Total number of batches                      ...     3233
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2270
UseSFitting                                  ... on

Time for X-Grid setup             =    4.238 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3521819552   0.000000000000 0.03621594  0.00044501  0.2218381 0.7000
  1  -1169.9966076799  -0.644425724654 0.02957965  0.00035637  0.1630535 0.7000
                               ***Turning on DIIS***
  2  -1170.3779011184  -0.381293438541 0.02188425  0.00023915  0.1206668 0.7000
  3  -1174.8197475096  -4.441846391124 0.05602870  0.00053136  0.0889983 0.0000
  4  -1170.9312624329   3.888485076606 0.00543489  0.00009774  0.0082031 0.0000
                      *** Initiating the SOSCF procedure ***
                           *** Shutting down DIIS ***
                      *** Re-Reading the Fockian *** 
                      *** Removing any level shift *** 
ITER      Energy       Delta-E        Grad      Rot      Max-DP    RMS-DP
  5  -1171.18372097  -0.2524585350  0.001046  0.001046  0.002305  0.000044
               *** Restarting incremental Fock matrix formation ***
  6  -1171.15927258   0.0244483874  0.000321  0.000402  0.003645  0.000042
  7  -1171.15940302  -0.0001304419  0.000162  0.000324  0.001056  0.000016
  8  -1171.15942315  -0.0000201255  0.000052  0.000052  0.000419  0.000004
  9  -1171.15942445  -0.0000012979  0.000009  0.000009  0.000044  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.816557186 Eh
New exchange energy                            =   -177.816420555 Eh
Exchange energy change after final integration =      0.000136631 Eh
Total energy after final integration           =  -1171.159287789 Eh
Final COS-X integration done in                =    45.823 sec

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

Total Energy       :        -1171.15928779 Eh          -31868.86440 eV

Components:
Nuclear Repulsion  :         3041.21941044 Eh           82755.78738 eV
Electronic Energy  :        -4212.37869823 Eh         -114624.65178 eV
One Electron Energy:        -7634.97827656 Eh         -207758.32113 eV
Two Electron Energy:         3422.59957833 Eh           93133.66935 eV
Max COSX asymmetry :            0.00000699 Eh               0.00019 eV

Virial components:
Potential Energy   :        -2342.85008533 Eh          -63752.19192 eV
Kinetic Energy     :         1171.69079754 Eh           31883.32752 eV
Virial Ratio       :            1.99954637


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

  Last Energy change         ...    2.5840e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.8874e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.4069e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.0420e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    4.2445e-06  Tolerance :   1.0000e-05

             **** THE GBW FILE WAS UPDATED (MyMol.gbw) ****
             **** DENSITY MyMol.scfp WAS UPDATED ****
             **** ENERGY FILE WAS UPDATED (MyMol.en.tmp) ****
             **** THE GBW FILE WAS UPDATED (MyMol.gbw) ****
             **** DENSITY MyMol.scfp WAS UPDATED ****
----------------
ORBITAL ENERGIES
----------------

  NO   OCC          E(Eh)            E(eV) 
   0   2.0000     -11.222562      -305.3814 
   1   2.0000     -11.217570      -305.2456 
   2   2.0000     -11.216306      -305.2112 
   3   2.0000     -11.215629      -305.1928 
   4   2.0000     -11.215278      -305.1832 
   5   2.0000     -11.213522      -305.1355 
   6   2.0000     -11.212249      -305.1008 
   7   2.0000     -11.211387      -305.0774 
   8   2.0000     -11.211270      -305.0742 
   9   2.0000     -11.211223      -305.0729 
  10   2.0000     -11.211219      -305.0728 
  11   2.0000     -11.209446      -305.0245 
  12   2.0000     -11.207555      -304.9731 
  13   2.0000     -11.206840      -304.9536 
  14   2.0000     -11.206310      -304.9392 
  15   2.0000     -11.205985      -304.9304 
  16   2.0000     -11.205645      -304.9211 
  17   2.0000     -11.205029      -304.9043 
  18   2.0000     -11.202862      -304.8454 
  19   2.0000     -11.202407      -304.8330 
  20   2.0000     -11.201932      -304.8201 
  21   2.0000     -11.201610      -304.8113 
  22   2.0000     -11.201325      -304.8035 
  23   2.0000     -11.199780      -304.7615 
  24   2.0000     -11.199010      -304.7406 
  25   2.0000     -11.197963      -304.7121 
  26   2.0000     -11.193213      -304.5828 
  27   2.0000     -11.191212      -304.5284 
  28   2.0000     -11.190561      -304.5106 
  29   2.0000     -11.187492      -304.4271 
  30   2.0000      -1.120002       -30.4768 
  31   2.0000      -1.115346       -30.3501 
  32   2.0000      -1.109955       -30.2034 
  33   2.0000      -1.108232       -30.1565 
  34   2.0000      -1.106634       -30.1130 
  35   2.0000      -1.106067       -30.0976 
  36   2.0000      -0.983080       -26.7510 
  37   2.0000      -0.978604       -26.6292 
  38   2.0000      -0.973293       -26.4846 
  39   2.0000      -0.967160       -26.3178 
  40   2.0000      -0.966260       -26.2933 
  41   2.0000      -0.964339       -26.2410 
  42   2.0000      -0.962031       -26.1782 
  43   2.0000      -0.956876       -26.0379 
  44   2.0000      -0.954869       -25.9833 
  45   2.0000      -0.952617       -25.9220 
  46   2.0000      -0.949641       -25.8410 
  47   2.0000      -0.946140       -25.7458 
  48   2.0000      -0.788126       -21.4460 
  49   2.0000      -0.785193       -21.3662 
  50   2.0000      -0.783599       -21.3228 
  51   2.0000      -0.779761       -21.2184 
  52   2.0000      -0.770161       -20.9572 
  53   2.0000      -0.769656       -20.9434 
  54   2.0000      -0.768159       -20.9027 
  55   2.0000      -0.767100       -20.8739 
  56   2.0000      -0.765245       -20.8234 
  57   2.0000      -0.764287       -20.7973 
  58   2.0000      -0.762779       -20.7563 
  59   2.0000      -0.756722       -20.5914 
  60   2.0000      -0.678032       -18.4502 
  61   2.0000      -0.663139       -18.0449 
  62   2.0000      -0.661701       -18.0058 
  63   2.0000      -0.658149       -17.9091 
  64   2.0000      -0.654410       -17.8074 
  65   2.0000      -0.651860       -17.7380 
  66   2.0000      -0.643104       -17.4998 
  67   2.0000      -0.640996       -17.4424 
  68   2.0000      -0.639910       -17.4128 
  69   2.0000      -0.634991       -17.2790 
  70   2.0000      -0.632385       -17.2081 
  71   2.0000      -0.632318       -17.2063 
  72   2.0000      -0.589438       -16.0394 
  73   2.0000      -0.585679       -15.9371 
  74   2.0000      -0.583643       -15.8817 
  75   2.0000      -0.578521       -15.7423 
  76   2.0000      -0.575548       -15.6615 
  77   2.0000      -0.574504       -15.6330 
  78   2.0000      -0.571988       -15.5646 
  79   2.0000      -0.570303       -15.5187 
  80   2.0000      -0.568856       -15.4793 
  81   2.0000      -0.567256       -15.4358 
  82   2.0000      -0.566522       -15.4158 
  83   2.0000      -0.557129       -15.1602 
  84   2.0000      -0.508185       -13.8284 
  85   2.0000      -0.496259       -13.5039 
  86   2.0000      -0.490128       -13.3371 
  87   2.0000      -0.486252       -13.2316 
  88   2.0000      -0.484804       -13.1922 
  89   2.0000      -0.483587       -13.1591 
  90   2.0000      -0.481035       -13.0896 
  91   2.0000      -0.479191       -13.0395 
  92   2.0000      -0.474485       -12.9114 
  93   2.0000      -0.472324       -12.8526 
  94   2.0000      -0.471296       -12.8246 
  95   2.0000      -0.470905       -12.8140 
  96   2.0000      -0.468969       -12.7613 
  97   2.0000      -0.467405       -12.7187 
  98   2.0000      -0.465904       -12.6779 
  99   2.0000      -0.463418       -12.6102 
 100   2.0000      -0.462147       -12.5757 
 101   2.0000      -0.461112       -12.5475 
 102   2.0000      -0.458805       -12.4847 
 103   2.0000      -0.456478       -12.4214 
 104   2.0000      -0.454684       -12.3726 
 105   2.0000      -0.453818       -12.3490 
 106   2.0000      -0.452266       -12.3068 
 107   2.0000      -0.449503       -12.2316 
 108   2.0000      -0.447321       -12.1722 
 109   2.0000      -0.446110       -12.1393 
 110   2.0000      -0.445004       -12.1092 
 111   2.0000      -0.444394       -12.0926 
 112   2.0000      -0.440549       -11.9879 
 113   2.0000      -0.437615       -11.9081 
 114   2.0000      -0.435475       -11.8499 
 115   2.0000      -0.433275       -11.7900 
 116   2.0000      -0.431931       -11.7534 
 117   2.0000      -0.430493       -11.7143 
 118   2.0000      -0.425810       -11.5869 
 119   2.0000      -0.421961       -11.4821 
 120   0.0000       0.111495         3.0339 
 121   0.0000       0.122797         3.3415 
 122   0.0000       0.126130         3.4322 
 123   0.0000       0.134483         3.6595 
 124   0.0000       0.135679         3.6920 
 125   0.0000       0.143244         3.8979 
 126   0.0000       0.147475         4.0130 
 127   0.0000       0.155420         4.2292 
 128   0.0000       0.157291         4.2801 
 129   0.0000       0.163449         4.4477 
 130   0.0000       0.163875         4.4593 
 131   0.0000       0.166087         4.5194 
 132   0.0000       0.173543         4.7223 
 133   0.0000       0.174727         4.7546 
 134   0.0000       0.178940         4.8692 
 135   0.0000       0.180331         4.9070 
 136   0.0000       0.182723         4.9721 
 137   0.0000       0.186967         5.0876 
 138   0.0000       0.188498         5.1293 
 139   0.0000       0.189517         5.1570 
 140   0.0000       0.193260         5.2589 
 141   0.0000       0.193917         5.2767 
 142   0.0000       0.197129         5.3642 
 143   0.0000       0.199554         5.4301 
 144   0.0000       0.204613         5.5678 
 145   0.0000       0.206481         5.6186 
 146   0.0000       0.209943         5.7128 
 147   0.0000       0.210700         5.7334 
 148   0.0000       0.212932         5.7942 
 149   0.0000       0.213983         5.8228 
 150   0.0000       0.221362         6.0236 
 151   0.0000       0.225301         6.1308 
 152   0.0000       0.227515         6.1910 
 153   0.0000       0.228646         6.2218 
 154   0.0000       0.231256         6.2928 
 155   0.0000       0.233875         6.3641 
 156   0.0000       0.239811         6.5256 
 157   0.0000       0.241328         6.5669 
 158   0.0000       0.244119         6.6428 
 159   0.0000       0.247618         6.7380 
 160   0.0000       0.250548         6.8178 
 161   0.0000       0.253884         6.9085 
 162   0.0000       0.261937         7.1277 
 163   0.0000       0.265187         7.2161 
 164   0.0000       0.267498         7.2790 
 165   0.0000       0.270075         7.3491 
 166   0.0000       0.272365         7.4114 
 167   0.0000       0.274615         7.4726 
 168   0.0000       0.277582         7.5534 
 169   0.0000       0.278595         7.5810 
 170   0.0000       0.280298         7.6273 
 171   0.0000       0.281249         7.6532 
 172   0.0000       0.284318         7.7367 
 173   0.0000       0.287614         7.8264 
 174   0.0000       0.289045         7.8653 
 175   0.0000       0.291229         7.9247 
 176   0.0000       0.293861         7.9964 
 177   0.0000       0.294451         8.0124 
 178   0.0000       0.298740         8.1291 
 179   0.0000       0.300679         8.1819 
 180   0.0000       0.302830         8.2404 
 181   0.0000       0.304574         8.2879 
 182   0.0000       0.307828         8.3764 
 183   0.0000       0.310105         8.4384 
 184   0.0000       0.311086         8.4651 
 185   0.0000       0.313770         8.5381 
 186   0.0000       0.318213         8.6590 
 187   0.0000       0.320357         8.7174 
 188   0.0000       0.326526         8.8852 
 189   0.0000       0.327138         8.9019 
 190   0.0000       0.328997         8.9525 
 191   0.0000       0.331160         9.0113 
 192   0.0000       0.332554         9.0493 
 193   0.0000       0.336855         9.1663 
 194   0.0000       0.337692         9.1891 
 195   0.0000       0.344016         9.3611 
 196   0.0000       0.345015         9.3883 
 197   0.0000       0.347447         9.4545 
 198   0.0000       0.349433         9.5085 
 199   0.0000       0.353697         9.6246 
 200   0.0000       0.355355         9.6697 
 201   0.0000       0.358075         9.7437 
 202   0.0000       0.363241         9.8843 
 203   0.0000       0.366708         9.9786 
 204   0.0000       0.367479         9.9996 
 205   0.0000       0.371521        10.1096 
 206   0.0000       0.373353        10.1595 
 207   0.0000       0.377840        10.2815 
 208   0.0000       0.380625        10.3573 
 209   0.0000       0.385132        10.4800 
 210   0.0000       0.387653        10.5486 
 211   0.0000       0.393198        10.6995 
 212   0.0000       0.399806        10.8793 
 213   0.0000       0.400718        10.9041 
 214   0.0000       0.406095        11.0504 
 215   0.0000       0.408074        11.1043 
 216   0.0000       0.409728        11.1493 
 217   0.0000       0.416672        11.3382 
 218   0.0000       0.418074        11.3764 
 219   0.0000       0.423724        11.5301 
 220   0.0000       0.426209        11.5977 
 221   0.0000       0.430396        11.7117 
 222   0.0000       0.433613        11.7992 
 223   0.0000       0.434502        11.8234 
 224   0.0000       0.437446        11.9035 
 225   0.0000       0.438826        11.9411 
 226   0.0000       0.442331        12.0364 
 227   0.0000       0.449346        12.2273 
 228   0.0000       0.452001        12.2996 
 229   0.0000       0.458172        12.4675 
 230   0.0000       0.461870        12.5681 
 231   0.0000       0.466101        12.6832 
 232   0.0000       0.468997        12.7621 
 233   0.0000       0.475198        12.9308 
 234   0.0000       0.482183        13.1209 
 235   0.0000       0.484506        13.1841 
 236   0.0000       0.489425        13.3179 
 237   0.0000       0.493993        13.4422 
 238   0.0000       0.496249        13.5036 
 239   0.0000       0.501769        13.6538 
 240   0.0000       0.502565        13.6755 
 241   0.0000       0.506542        13.7837 
 242   0.0000       0.508149        13.8274 
 243   0.0000       0.514661        14.0046 
 244   0.0000       0.516909        14.0658 
 245   0.0000       0.521215        14.1830 
 246   0.0000       0.524707        14.2780 
 247   0.0000       0.525784        14.3073 
 248   0.0000       0.529428        14.4065 
 249   0.0000       0.533846        14.5267 
 250   0.0000       0.534414        14.5422 
 251   0.0000       0.540239        14.7007 
 252   0.0000       0.541447        14.7335 
 253   0.0000       0.542901        14.7731 
 254   0.0000       0.547069        14.8865 
 255   0.0000       0.549157        14.9433 
 256   0.0000       0.551648        15.0111 
 257   0.0000       0.553061        15.0495 
 258   0.0000       0.553890        15.0721 
 259   0.0000       0.557582        15.1726 
 260   0.0000       0.561438        15.2775 
 261   0.0000       0.562693        15.3117 
 262   0.0000       0.564583        15.3631 
 263   0.0000       0.567681        15.4474 
 264   0.0000       0.569435        15.4951 
 265   0.0000       0.569843        15.5062 
 266   0.0000       0.575104        15.6494 
 267   0.0000       0.577377        15.7112 
 268   0.0000       0.579490        15.7687 
 269   0.0000       0.581197        15.8152 
 270   0.0000       0.583777        15.8854 
 271   0.0000       0.585993        15.9457 
 272   0.0000       0.589841        16.0504 
 273   0.0000       0.591363        16.0918 
 274   0.0000       0.592221        16.1152 
 275   0.0000       0.592689        16.1279 
 276   0.0000       0.594204        16.1691 
 277   0.0000       0.597177        16.2500 
 278   0.0000       0.597881        16.2692 
 279   0.0000       0.599164        16.3041 
 280   0.0000       0.600619        16.3437 
 281   0.0000       0.606808        16.5121 
 282   0.0000       0.608287        16.5523 
 283   0.0000       0.611842        16.6491 
 284   0.0000       0.612255        16.6603 
 285   0.0000       0.614264        16.7150 
 286   0.0000       0.615137        16.7387 
 287   0.0000       0.616338        16.7714 
 288   0.0000       0.621228        16.9045 
 289   0.0000       0.621769        16.9192 
 290   0.0000       0.623154        16.9569 
 291   0.0000       0.627391        17.0722 
 292   0.0000       0.628186        17.0938 
 293   0.0000       0.629885        17.1400 
 294   0.0000       0.632120        17.2009 
 295   0.0000       0.634865        17.2756 
 296   0.0000       0.637257        17.3407 
 297   0.0000       0.640737        17.4353 
 298   0.0000       0.643605        17.5134 
 299   0.0000       0.646173        17.5833 
 300   0.0000       0.649689        17.6789 
 301   0.0000       0.652368        17.7518 
 302   0.0000       0.653450        17.7813 
 303   0.0000       0.656370        17.8607 
 304   0.0000       0.658750        17.9255 
 305   0.0000       0.663795        18.0628 
 306   0.0000       0.668373        18.1874 
 307   0.0000       0.669697        18.2234 
 308   0.0000       0.670163        18.2361 
 309   0.0000       0.671426        18.2704 
 310   0.0000       0.673371        18.3234 
 311   0.0000       0.676737        18.4149 
 312   0.0000       0.679224        18.4826 
 313   0.0000       0.679798        18.4982 
 314   0.0000       0.683231        18.5917 
 315   0.0000       0.684674        18.6309 
 316   0.0000       0.686142        18.6709 
 317   0.0000       0.689988        18.7755 
 318   0.0000       0.694618        18.9015 
 319   0.0000       0.697971        18.9928 
 320   0.0000       0.704268        19.1641 
 321   0.0000       0.706234        19.2176 
 322   0.0000       0.710463        19.3327 
 323   0.0000       0.712651        19.3922 
 324   0.0000       0.712868        19.3981 
 325   0.0000       0.714621        19.4458 
 326   0.0000       0.716086        19.4857 
 327   0.0000       0.719486        19.5782 
 328   0.0000       0.724076        19.7031 
 329   0.0000       0.725059        19.7299 
 330   0.0000       0.726927        19.7807 
 331   0.0000       0.730249        19.8711 
 332   0.0000       0.732643        19.9362 
 333   0.0000       0.736136        20.0313 
 334   0.0000       0.738680        20.1005 
 335   0.0000       0.743638        20.2354 
 336   0.0000       0.745722        20.2921 
 337   0.0000       0.749677        20.3998 
 338   0.0000       0.751564        20.4511 
 339   0.0000       0.755425        20.5562 
 340   0.0000       0.759575        20.6691 
 341   0.0000       0.762142        20.7389 
 342   0.0000       0.764455        20.8019 
 343   0.0000       0.768499        20.9119 
 344   0.0000       0.772368        21.0172 
 345   0.0000       0.777416        21.1546 
 346   0.0000       0.780539        21.2395 
 347   0.0000       0.782646        21.2969 
 348   0.0000       0.787768        21.4362 
 349   0.0000       0.789105        21.4726 
 350   0.0000       0.791107        21.5271 
 351   0.0000       0.793941        21.6042 
 352   0.0000       0.808137        21.9905 
 353   0.0000       0.810849        22.0643 
 354   0.0000       0.817959        22.2578 
 355   0.0000       0.820963        22.3395 
 356   0.0000       0.822039        22.3688 
 357   0.0000       0.824370        22.4323 
 358   0.0000       0.828925        22.5562 
 359   0.0000       0.833123        22.6704 
 360   0.0000       0.836737        22.7688 
 361   0.0000       0.840144        22.8615 
 362   0.0000       0.844245        22.9731 
 363   0.0000       0.847773        23.0691 
 364   0.0000       0.854362        23.2484 
 365   0.0000       0.861064        23.4308 
 366   0.0000       0.863325        23.4923 
 367   0.0000       0.871735        23.7211 
 368   0.0000       0.878040        23.8927 
 369   0.0000       0.882156        24.0047 
 370   0.0000       0.884406        24.0659 
 371   0.0000       0.886512        24.1232 
 372   0.0000       0.892838        24.2954 
 373   0.0000       0.897008        24.4088 
 374   0.0000       0.901418        24.5288 
 375   0.0000       0.905752        24.6468 
 376   0.0000       0.907846        24.7037 
 377   0.0000       0.910575        24.7780 
 378   0.0000       0.915059        24.9000 
 379   0.0000       0.921632        25.0789 
 380   0.0000       0.926427        25.2094 
 381   0.0000       0.930672        25.3249 
 382   0.0000       0.937650        25.5148 
 383   0.0000       0.941415        25.6172 
 384   0.0000       0.955173        25.9916 
 385   0.0000       0.959034        26.0966 
 386   0.0000       0.968366        26.3506 
 387   0.0000       0.980487        26.6804 
 388   0.0000       0.984250        26.7828 
 389   0.0000       0.988344        26.8942 
 390   0.0000       0.994333        27.0572 
 391   0.0000       1.000718        27.2309 
 392   0.0000       1.006720        27.3942 
 393   0.0000       1.023447        27.8494 
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 1092   0.0000       4.239436       115.3609 
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 1148   0.0000       4.542351       123.6037 
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 1150   0.0000       4.548091       123.7598 
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 1168   0.0000       4.667331       127.0045 
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 1197   0.0000       4.902372       133.4003 
 1198   0.0000       4.906282       133.5067 
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 1207   0.0000       5.005883       136.2170 
 1208   0.0000       5.018230       136.5530 
 1209   0.0000       5.056600       137.5971 
 1210   0.0000       5.063772       137.7922 
 1211   0.0000       5.068592       137.9234 
 1212   0.0000       5.074682       138.0891 
 1213   0.0000       5.082883       138.3123 
 1214   0.0000       5.108634       139.0130 
 1215   0.0000       5.121824       139.3719 
 1216   0.0000       5.123834       139.4266 
 1217   0.0000       5.141115       139.8969 
 1218   0.0000       5.154628       140.2646 
 1219   0.0000       5.164121       140.5229 
 1220   0.0000       5.187096       141.1481 
 1221   0.0000       5.195553       141.3782 
 1222   0.0000       5.212416       141.8371 
 1223   0.0000       5.220269       142.0507 
 1224   0.0000       5.230164       142.3200 
 1225   0.0000       5.231370       142.3528 
 1226   0.0000       5.232683       142.3885 
 1227   0.0000       5.239905       142.5851 
 1228   0.0000       5.253679       142.9599 
 1229   0.0000       5.256500       143.0366 
 1230   0.0000       5.266676       143.3135 
 1231   0.0000       5.269747       143.3971 
 1232   0.0000       5.282390       143.7411 
 1233   0.0000       5.285993       143.8392 
 1234   0.0000       5.292442       144.0147 
 1235   0.0000       5.295493       144.0977 
 1236   0.0000       5.302364       144.2847 
 1237   0.0000       5.304993       144.3562 
 1238   0.0000       5.313138       144.5778 
 1239   0.0000       5.321946       144.8175 
 1240   0.0000       5.325557       144.9158 
 1241   0.0000       5.333205       145.1239 
 1242   0.0000       5.336801       145.2217 
 1243   0.0000       5.352257       145.6423 
 1244   0.0000       5.364467       145.9746 
 1245   0.0000       5.378746       146.3631 
 1246   0.0000       5.392558       146.7390 
 1247   0.0000       5.396430       146.8443 
 1248   0.0000       5.398010       146.8873 
 1249   0.0000       5.401310       146.9771 
 1250   0.0000       5.410932       147.2389 
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 1252   0.0000       5.419690       147.4773 
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 1254   0.0000       5.447681       148.2389 
 1255   0.0000       5.463809       148.6778 
 1256   0.0000       5.478634       149.0812 
 1257   0.0000       5.492549       149.4599 
 1258   0.0000       5.511066       149.9637 
 1259   0.0000       5.520924       150.2320 
 1260   0.0000      23.291395       633.7911 
 1261   0.0000      23.332115       634.8991 
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 1263   0.0000      23.420713       637.3100 
 1264   0.0000      23.434033       637.6724 
 1265   0.0000      23.457907       638.3221 
 1266   0.0000      23.547009       640.7467 
 1267   0.0000      23.585958       641.8065 
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 1269   0.0000      23.604606       642.3140 
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 1280   0.0000      23.735417       645.8735 
 1281   0.0000      23.742286       646.0604 
 1282   0.0000      23.765605       646.6950 
 1283   0.0000      23.773805       646.9181 
 1284   0.0000      23.786725       647.2697 
 1285   0.0000      23.792509       647.4271 
 1286   0.0000      23.807273       647.8288 
 1287   0.0000      23.849042       648.9654 
 1288   0.0000      23.864547       649.3873 
 1289   0.0000      23.912950       650.7044 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.143154
   1 C :   -0.184255
   2 C :   -0.101784
   3 C :   -0.145727
   4 C :   -0.181334
   5 H :    0.083133
   6 H :    0.087994
   7 H :    0.046810
   8 H :    0.079645
   9 H :    0.044705
  10 H :    0.073781
  11 H :    0.088619
  12 H :    0.078745
  13 H :    0.091631
  14 H :    0.078740
  15 C :   -0.165989
  16 C :   -0.146438
  17 C :   -0.152310
  18 C :   -0.155805
  19 C :   -0.182914
  20 H :    0.077593
  21 H :    0.079260
  22 H :    0.076315
  23 H :    0.085964
  24 H :    0.074881
  25 H :    0.073351
  26 H :    0.063915
  27 H :    0.102683
  28 H :    0.082252
  29 H :    0.093255
  30 C :   -0.145487
  31 C :   -0.175043
  32 C :   -0.184701
  33 C :   -0.151467
  34 C :   -0.091438
  35 H :    0.070333
  36 H :    0.084160
  37 H :    0.087576
  38 H :    0.056752
  39 H :    0.089247
  40 H :    0.076589
  41 H :    0.082593
  42 H :    0.073618
  43 H :    0.083293
  44 H :    0.043644
  45 C :   -0.204952
  46 C :   -0.114773
  47 C :   -0.097658
  48 C :   -0.153651
  49 C :   -0.175774
  50 H :    0.076933
  51 H :    0.093733
  52 H :    0.025164
  53 H :    0.064264
  54 H :    0.084506
  55 H :    0.096449
  56 H :    0.090208
  57 H :    0.061766
  58 H :    0.063901
  59 H :    0.091662
  60 C :   -0.124174
  61 C :   -0.177088
  62 C :   -0.173316
  63 C :   -0.169544
  64 C :   -0.143479
  65 H :    0.068099
  66 H :    0.050653
  67 H :    0.059658
  68 H :    0.088248
  69 H :    0.086913
  70 H :    0.089609
  71 H :    0.091207
  72 H :    0.074861
  73 H :    0.077186
  74 H :    0.095498
  75 C :   -0.202094
  76 C :   -0.135645
  77 C :   -0.166380
  78 C :   -0.151780
  79 C :   -0.162062
  80 H :    0.089304
  81 H :    0.072417
  82 H :    0.080094
  83 H :    0.089707
  84 H :    0.080602
  85 H :    0.089177
  86 H :    0.073484
  87 H :    0.075382
  88 H :    0.077447
  89 H :    0.091006
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.252251
   1 C :   -0.257709
   2 C :   -0.256283
   3 C :   -0.233776
   4 C :   -0.235630
   5 H :    0.129955
   6 H :    0.105144
   7 H :    0.110271
   8 H :    0.122815
   9 H :    0.131953
  10 H :    0.133344
  11 H :    0.121325
  12 H :    0.124308
  13 H :    0.121842
  14 H :    0.126302
  15 C :   -0.225739
  16 C :   -0.242286
  17 C :   -0.265615
  18 C :   -0.254587
  19 C :   -0.213650
  20 H :    0.107276
  21 H :    0.111243
  22 H :    0.123106
  23 H :    0.121022
  24 H :    0.136263
  25 H :    0.130598
  26 H :    0.121719
  27 H :    0.119777
  28 H :    0.120297
  29 H :    0.108805
  30 C :   -0.254551
  31 C :   -0.221826
  32 C :   -0.238001
  33 C :   -0.232337
  34 C :   -0.240954
  35 H :    0.115472
  36 H :    0.126533
  37 H :    0.123977
  38 H :    0.126139
  39 H :    0.111205
  40 H :    0.117176
  41 H :    0.122829
  42 H :    0.125622
  43 H :    0.117161
  44 H :    0.117912
  45 C :   -0.211396
  46 C :   -0.251739
  47 C :   -0.237454
  48 C :   -0.238655
  49 C :   -0.247386
  50 H :    0.118633
  51 H :    0.120320
  52 H :    0.122363
  53 H :    0.108060
  54 H :    0.143774
  55 H :    0.118864
  56 H :    0.123201
  57 H :    0.122709
  58 H :    0.123844
  59 H :    0.087456
  60 C :   -0.233367
  61 C :   -0.252494
  62 C :   -0.253174
  63 C :   -0.252362
  64 C :   -0.223655
  65 H :    0.119925
  66 H :    0.124646
  67 H :    0.112472
  68 H :    0.126937
  69 H :    0.123720
  70 H :    0.126059
  71 H :    0.119626
  72 H :    0.124873
  73 H :    0.120331
  74 H :    0.108131
  75 C :   -0.260993
  76 C :   -0.243227
  77 C :   -0.242881
  78 C :   -0.240708
  79 C :   -0.225899
  80 H :    0.116538
  81 H :    0.121871
  82 H :    0.124928
  83 H :    0.130286
  84 H :    0.121155
  85 H :    0.128158
  86 H :    0.115112
  87 H :    0.116365
  88 H :    0.119157
  89 H :    0.119679

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.753065  s :     2.753065
      pz      :     1.001517  p :     3.035134
      px      :     1.019364
      py      :     1.014253
      dz2     :     0.097850  d :     0.418918
      dxz     :     0.062548
      dyz     :     0.072882
      dx2y2   :     0.077032
      dxy     :     0.108606
      f0      :     0.003386  f :     0.045134
      f+1     :     0.007296
      f-1     :     0.007541
      f+2     :     0.007101
      f-2     :     0.006057
      f+3     :     0.005813
      f-3     :     0.007940
  1 C s       :     2.746581  s :     2.746581
      pz      :     1.013423  p :     3.036581
      px      :     1.016904
      py      :     1.006254
      dz2     :     0.098082  d :     0.429040
      dxz     :     0.068050
      dyz     :     0.114818
      dx2y2   :     0.097093
      dxy     :     0.050996
      f0      :     0.009665  f :     0.045508
      f+1     :     0.006062
      f-1     :     0.006726
      f+2     :     0.005178
      f-2     :     0.008666
      f+3     :     0.005601
      f-3     :     0.003611
  2 C s       :     2.762847  s :     2.762847
      pz      :     1.013648  p :     3.022337
      px      :     1.003980
      py      :     1.004709
      dz2     :     0.083247  d :     0.424717
      dxz     :     0.116258
      dyz     :     0.059052
      dx2y2   :     0.078666
      dxy     :     0.087495
      f0      :     0.008050  f :     0.046382
      f+1     :     0.005698
      f-1     :     0.007386
      f+2     :     0.006366
      f-2     :     0.006565
      f+3     :     0.008029
      f-3     :     0.004288
  3 C s       :     2.775472  s :     2.775472
      pz      :     0.997242  p :     3.025695
      px      :     1.017919
      py      :     1.010534
      dz2     :     0.075590  d :     0.392334
      dxz     :     0.049851
      dyz     :     0.106536
      dx2y2   :     0.077178
      dxy     :     0.083177
      f0      :     0.005419  f :     0.040276
      f+1     :     0.006226
      f-1     :     0.005548
      f+2     :     0.004856
      f-2     :     0.006018
      f+3     :     0.004085
      f-3     :     0.008123
  4 C s       :     2.787254  s :     2.787254
      pz      :     0.995622  p :     3.019929
      px      :     1.017022
      py      :     1.007286
      dz2     :     0.079934  d :     0.387915
      dxz     :     0.101950
      dyz     :     0.057594
      dx2y2   :     0.097536
      dxy     :     0.050902
      f0      :     0.005085  f :     0.040531
      f+1     :     0.005428
      f-1     :     0.007026
      f+2     :     0.005935
      f-2     :     0.006697
      f+3     :     0.006149
      f-3     :     0.004212
  5 H s       :     0.814699  s :     0.814699
      pz      :     0.027295  p :     0.055346
      px      :     0.014703
      py      :     0.013349
  6 H s       :     0.825624  s :     0.825624
      pz      :     0.016500  p :     0.069231
      px      :     0.029048
      py      :     0.023683
  7 H s       :     0.819406  s :     0.819406
      pz      :     0.016897  p :     0.070322
      px      :     0.036283
      py      :     0.017143
  8 H s       :     0.817769  s :     0.817769
      pz      :     0.017419  p :     0.059416
      px      :     0.015603
      py      :     0.026394
  9 H s       :     0.811719  s :     0.811719
      pz      :     0.022150  p :     0.056328
      px      :     0.023413
      py      :     0.010765
 10 H s       :     0.813632  s :     0.813632
      pz      :     0.011187  p :     0.053024
      px      :     0.016258
      py      :     0.025578
 11 H s       :     0.820336  s :     0.820336
      pz      :     0.025119  p :     0.058339
      px      :     0.011893
      py      :     0.021327
 12 H s       :     0.816044  s :     0.816044
      pz      :     0.013222  p :     0.059647
      px      :     0.028638
      py      :     0.017786
 13 H s       :     0.821972  s :     0.821972
      pz      :     0.010773  p :     0.056187
      px      :     0.013190
      py      :     0.032224
 14 H s       :     0.821327  s :     0.821327
      pz      :     0.019127  p :     0.052371
      px      :     0.022540
      py      :     0.010703
 15 C s       :     2.776561  s :     2.776561
      pz      :     1.000799  p :     3.028749
      px      :     1.011494
      py      :     1.016456
      dz2     :     0.059652  d :     0.383309
      dxz     :     0.099229
      dyz     :     0.091891
      dx2y2   :     0.062672
      dxy     :     0.069865
      f0      :     0.006608  f :     0.037120
      f+1     :     0.005865
      f-1     :     0.004444
      f+2     :     0.004909
      f-2     :     0.006416
      f+3     :     0.005766
      f-3     :     0.003112
 16 C s       :     2.761513  s :     2.761513
      pz      :     1.010164  p :     3.029875
      px      :     1.006422
      py      :     1.013289
      dz2     :     0.099042  d :     0.408086
      dxz     :     0.066896
      dyz     :     0.094231
      dx2y2   :     0.095915
      dxy     :     0.052003
      f0      :     0.007376  f :     0.042812
      f+1     :     0.005874
      f-1     :     0.006785
      f+2     :     0.005075
      f-2     :     0.008602
      f+3     :     0.006702
      f-3     :     0.002399
 17 C s       :     2.763825  s :     2.763825
      pz      :     1.004260  p :     3.021658
      px      :     1.004586
      py      :     1.012812
      dz2     :     0.099078  d :     0.432397
      dxz     :     0.059737
      dyz     :     0.083419
      dx2y2   :     0.072307
      dxy     :     0.117856
      f0      :     0.004317  f :     0.047735
      f+1     :     0.006621
      f-1     :     0.008175
      f+2     :     0.006104
      f-2     :     0.008065
      f+3     :     0.006782
      f-3     :     0.007672
 18 C s       :     2.769161  s :     2.769161
      pz      :     1.000496  p :     3.032843
      px      :     1.025420
      py      :     1.006927
      dz2     :     0.079634  d :     0.410194
      dxz     :     0.114146
      dyz     :     0.055113
      dx2y2   :     0.105376
      dxy     :     0.055926
      f0      :     0.004158  f :     0.042388
      f+1     :     0.006480
      f-1     :     0.007339
      f+2     :     0.006127
      f-2     :     0.007914
      f+3     :     0.005688
      f-3     :     0.004681
 19 C s       :     2.785558  s :     2.785558
      pz      :     1.007861  p :     3.030253
      px      :     1.006709
      py      :     1.015682
      dz2     :     0.078901  d :     0.361527
      dxz     :     0.063872
      dyz     :     0.082712
      dx2y2   :     0.046438
      dxy     :     0.089604
      f0      :     0.005516  f :     0.036313
      f+1     :     0.007055
      f-1     :     0.004693
      f+2     :     0.004715
      f-2     :     0.004317
      f+3     :     0.004077
      f-3     :     0.005939
 20 H s       :     0.825274  s :     0.825274
      pz      :     0.025399  p :     0.067450
      px      :     0.022473
      py      :     0.019579
 21 H s       :     0.826954  s :     0.826954
      pz      :     0.017534  p :     0.061803
      px      :     0.015557
      py      :     0.028712
 22 H s       :     0.816241  s :     0.816241
      pz      :     0.015879  p :     0.060654
      px      :     0.016463
      py      :     0.028311
 23 H s       :     0.816916  s :     0.816916
      pz      :     0.013733  p :     0.062062
      px      :     0.034565
      py      :     0.013763
 24 H s       :     0.808458  s :     0.808458
      pz      :     0.025933  p :     0.055279
      px      :     0.015392
      py      :     0.013954
 25 H s       :     0.815055  s :     0.815055
      pz      :     0.010561  p :     0.054346
      px      :     0.022695
      py      :     0.021090
 26 H s       :     0.812845  s :     0.812845
      pz      :     0.024324  p :     0.065436
      px      :     0.025064
      py      :     0.016048
 27 H s       :     0.823159  s :     0.823159
      pz      :     0.011717  p :     0.057065
      px      :     0.011941
      py      :     0.033407
 28 H s       :     0.820870  s :     0.820870
      pz      :     0.012313  p :     0.058834
      px      :     0.025578
      py      :     0.020943
 29 H s       :     0.824480  s :     0.824480
      pz      :     0.029308  p :     0.066715
      px      :     0.015603
      py      :     0.021804
 30 C s       :     2.747597  s :     2.747597
      pz      :     1.003801  p :     3.025839
      px      :     1.017757
      py      :     1.004280
      dz2     :     0.106398  d :     0.433438
      dxz     :     0.099055
      dyz     :     0.070969
      dx2y2   :     0.045946
      dxy     :     0.111069
      f0      :     0.006560  f :     0.047678
      f+1     :     0.012679
      f-1     :     0.006705
      f+2     :     0.005240
      f-2     :     0.005382
      f+3     :     0.006429
      f-3     :     0.004685
 31 C s       :     2.780160  s :     2.780160
      pz      :     1.012251  p :     3.014241
      px      :     0.990000
      py      :     1.011990
      dz2     :     0.080101  d :     0.388395
      dxz     :     0.092607
      dyz     :     0.084985
      dx2y2   :     0.063626
      dxy     :     0.067076
      f0      :     0.007910  f :     0.039029
      f+1     :     0.009256
      f-1     :     0.004866
      f+2     :     0.005216
      f-2     :     0.003623
      f+3     :     0.003837
      f-3     :     0.004321
 32 C s       :     2.759251  s :     2.759251
      pz      :     1.015665  p :     3.037510
      px      :     0.990614
      py      :     1.031231
      dz2     :     0.080886  d :     0.399386
      dxz     :     0.102739
      dyz     :     0.080694
      dx2y2   :     0.079260
      dxy     :     0.055807
      f0      :     0.008682  f :     0.041854
      f+1     :     0.006466
      f-1     :     0.005468
      f+2     :     0.004855
      f-2     :     0.007843
      f+3     :     0.003555
      f-3     :     0.004984
 33 C s       :     2.765819  s :     2.765819
      pz      :     1.010878  p :     3.017598
      px      :     0.999637
      py      :     1.007084
      dz2     :     0.098989  d :     0.405408
      dxz     :     0.087220
      dyz     :     0.090235
      dx2y2   :     0.060387
      dxy     :     0.068576
      f0      :     0.009509  f :     0.043512
      f+1     :     0.007902
      f-1     :     0.005019
      f+2     :     0.008501
      f-2     :     0.005130
      f+3     :     0.002928
      f-3     :     0.004522
 34 C s       :     2.744967  s :     2.744967
      pz      :     0.993127  p :     3.025076
      px      :     1.011784
      py      :     1.020165
      dz2     :     0.117240  d :     0.426027
      dxz     :     0.087697
      dyz     :     0.033893
      dx2y2   :     0.102777
      dxy     :     0.084420
      f0      :     0.004062  f :     0.044883
      f+1     :     0.008916
      f-1     :     0.005193
      f+2     :     0.006813
      f-2     :     0.006102
      f+3     :     0.005421
      f-3     :     0.008377
 35 H s       :     0.816420  s :     0.816420
      pz      :     0.016638  p :     0.068107
      px      :     0.019523
      py      :     0.031946
 36 H s       :     0.820200  s :     0.820200
      pz      :     0.014154  p :     0.053267
      px      :     0.016045
      py      :     0.023069
 37 H s       :     0.817612  s :     0.817612
      pz      :     0.014477  p :     0.058411
      px      :     0.024763
      py      :     0.019171
 38 H s       :     0.818104  s :     0.818104
      pz      :     0.017011  p :     0.055758
      px      :     0.011067
      py      :     0.027679
 39 H s       :     0.822059  s :     0.822059
      pz      :     0.017797  p :     0.066736
      px      :     0.014732
      py      :     0.034207
 40 H s       :     0.820307  s :     0.820307
      pz      :     0.023220  p :     0.062518
      px      :     0.019891
      py      :     0.019406
 41 H s       :     0.818445  s :     0.818445
      pz      :     0.016931  p :     0.058726
      px      :     0.012928
      py      :     0.028867
 42 H s       :     0.816615  s :     0.816615
      pz      :     0.013309  p :     0.057763
      px      :     0.025347
      py      :     0.019107
 43 H s       :     0.821884  s :     0.821884
      pz      :     0.031812  p :     0.060955
      px      :     0.013235
      py      :     0.015908
 44 H s       :     0.810667  s :     0.810667
      pz      :     0.016994  p :     0.071421
      px      :     0.017861
      py      :     0.036566
 45 C s       :     2.805010  s :     2.805010
      pz      :     1.017281  p :     3.011339
      px      :     0.983211
      py      :     1.010847
      dz2     :     0.042870  d :     0.359322
      dxz     :     0.067994
      dyz     :     0.087191
      dx2y2   :     0.082943
      dxy     :     0.078323
      f0      :     0.003431  f :     0.035725
      f+1     :     0.004788
      f-1     :     0.004784
      f+2     :     0.004020
      f-2     :     0.003375
      f+3     :     0.006563
      f-3     :     0.008765
 46 C s       :     2.757314  s :     2.757314
      pz      :     1.041795  p :     3.047721
      px      :     0.986786
      py      :     1.019140
      dz2     :     0.037311  d :     0.405843
      dxz     :     0.062009
      dyz     :     0.110680
      dx2y2   :     0.095412
      dxy     :     0.100432
      f0      :     0.003214  f :     0.040860
      f+1     :     0.003496
      f-1     :     0.005169
      f+2     :     0.005929
      f-2     :     0.004664
      f+3     :     0.010739
      f-3     :     0.007650
 47 C s       :     2.769548  s :     2.769548
      pz      :     0.995700  p :     3.018375
      px      :     0.996429
      py      :     1.026246
      dz2     :     0.090228  d :     0.407851
      dxz     :     0.041451
      dyz     :     0.070576
      dx2y2   :     0.091944
      dxy     :     0.113651
      f0      :     0.005553  f :     0.041681
      f+1     :     0.003816
      f-1     :     0.003448
      f+2     :     0.007746
      f-2     :     0.004703
      f+3     :     0.009512
      f-3     :     0.006902
 48 C s       :     2.774878  s :     2.774878
      pz      :     1.011252  p :     3.026517
      px      :     1.000745
      py      :     1.014520
      dz2     :     0.095566  d :     0.396741
      dxz     :     0.062821
      dyz     :     0.049713
      dx2y2   :     0.086736
      dxy     :     0.101905
      f0      :     0.006718  f :     0.040519
      f+1     :     0.004030
      f-1     :     0.002304
      f+2     :     0.003040
      f-2     :     0.007829
      f+3     :     0.009340
      f-3     :     0.007259
 49 C s       :     2.756583  s :     2.756583
      pz      :     1.031248  p :     3.034984
      px      :     0.998355
      py      :     1.005381
      dz2     :     0.042432  d :     0.413584
      dxz     :     0.118865
      dyz     :     0.058256
      dx2y2   :     0.101102
      dxy     :     0.092929
      f0      :     0.003646  f :     0.042235
      f+1     :     0.005376
      f-1     :     0.003693
      f+2     :     0.006178
      f-2     :     0.006091
      f+3     :     0.007253
      f-3     :     0.009999
 50 H s       :     0.822619  s :     0.822619
      pz      :     0.026723  p :     0.058747
      px      :     0.012842
      py      :     0.019182
 51 H s       :     0.825587  s :     0.825587
      pz      :     0.025812  p :     0.054093
      px      :     0.015197
      py      :     0.013084
 52 H s       :     0.812219  s :     0.812219
      pz      :     0.026027  p :     0.065419
      px      :     0.016848
      py      :     0.022544
 53 H s       :     0.821138  s :     0.821138
      pz      :     0.029956  p :     0.070803
      px      :     0.021647
      py      :     0.019199
 54 H s       :     0.808106  s :     0.808106
      pz      :     0.028329  p :     0.048119
      px      :     0.009979
      py      :     0.009811
 55 H s       :     0.819026  s :     0.819026
      pz      :     0.015808  p :     0.062110
      px      :     0.029135
      py      :     0.017168
 56 H s       :     0.817671  s :     0.817671
      pz      :     0.015083  p :     0.059128
      px      :     0.018258
      py      :     0.025787
 57 H s       :     0.816196  s :     0.816196
      pz      :     0.033959  p :     0.061095
      px      :     0.013042
      py      :     0.014094
 58 H s       :     0.821533  s :     0.821533
      pz      :     0.023646  p :     0.054623
      px      :     0.018706
      py      :     0.012272
 59 H s       :     0.831013  s :     0.831013
      pz      :     0.033760  p :     0.081531
      px      :     0.027850
      py      :     0.019922
 60 C s       :     2.778190  s :     2.778190
      pz      :     1.002774  p :     3.031472
      px      :     1.025476
      py      :     1.003222
      dz2     :     0.063637  d :     0.385035
      dxz     :     0.083083
      dyz     :     0.087861
      dx2y2   :     0.076604
      dxy     :     0.073850
      f0      :     0.004427  f :     0.038671
      f+1     :     0.004060
      f-1     :     0.008246
      f+2     :     0.006042
      f-2     :     0.005166
      f+3     :     0.005112
      f-3     :     0.005617
 61 C s       :     2.768783  s :     2.768783
      pz      :     1.012801  p :     3.048683
      px      :     1.023214
      py      :     1.012668
      dz2     :     0.093667  d :     0.394460
      dxz     :     0.056814
      dyz     :     0.099477
      dx2y2   :     0.072320
      dxy     :     0.072183
      f0      :     0.006755  f :     0.040568
      f+1     :     0.006051
      f-1     :     0.008316
      f+2     :     0.004169
      f-2     :     0.006308
      f+3     :     0.005183
      f-3     :     0.003786
 62 C s       :     2.773862  s :     2.773862
      pz      :     0.995576  p :     3.029930
      px      :     1.017862
      py      :     1.016492
      dz2     :     0.076378  d :     0.407514
      dxz     :     0.092331
      dyz     :     0.091048
      dx2y2   :     0.061218
      dxy     :     0.086539
      f0      :     0.007560  f :     0.041868
      f+1     :     0.003948
      f-1     :     0.007009
      f+2     :     0.008433
      f-2     :     0.004327
      f+3     :     0.004326
      f-3     :     0.006265
 63 C s       :     2.766517  s :     2.766517
      pz      :     0.998564  p :     3.026173
      px      :     1.017585
      py      :     1.010023
      dz2     :     0.072254  d :     0.416443
      dxz     :     0.093990
      dyz     :     0.100955
      dx2y2   :     0.083208
      dxy     :     0.066036
      f0      :     0.008414  f :     0.043229
      f+1     :     0.004540
      f-1     :     0.006363
      f+2     :     0.005420
      f-2     :     0.007233
      f+3     :     0.006508
      f-3     :     0.004752
 64 C s       :     2.769563  s :     2.769563
      pz      :     1.002083  p :     3.027588
      px      :     1.022575
      py      :     1.002929
      dz2     :     0.093055  d :     0.386909
      dxz     :     0.074106
      dyz     :     0.086024
      dx2y2   :     0.057785
      dxy     :     0.075939
      f0      :     0.007236  f :     0.039596
      f+1     :     0.004665
      f-1     :     0.008012
      f+2     :     0.008059
      f-2     :     0.004574
      f+3     :     0.004451
      f-3     :     0.002599
 65 H s       :     0.819800  s :     0.819800
      pz      :     0.017018  p :     0.060275
      px      :     0.029022
      py      :     0.014235
 66 H s       :     0.812742  s :     0.812742
      pz      :     0.025946  p :     0.062612
      px      :     0.023673
      py      :     0.012993
 67 H s       :     0.822982  s :     0.822982
      pz      :     0.017894  p :     0.064546
      px      :     0.020029
      py      :     0.026623
 68 H s       :     0.816881  s :     0.816881
      pz      :     0.011757  p :     0.056182
      px      :     0.031398
      py      :     0.013027
 69 H s       :     0.821330  s :     0.821330
      pz      :     0.013546  p :     0.054950
      px      :     0.023343
      py      :     0.018061
 70 H s       :     0.814848  s :     0.814848
      pz      :     0.020440  p :     0.059093
      px      :     0.025300
      py      :     0.013353
 71 H s       :     0.821161  s :     0.821161
      pz      :     0.016781  p :     0.059213
      px      :     0.030152
      py      :     0.012280
 72 H s       :     0.818442  s :     0.818442
      pz      :     0.021128  p :     0.056684
      px      :     0.020538
      py      :     0.015018
 73 H s       :     0.820316  s :     0.820316
      pz      :     0.015519  p :     0.059352
      px      :     0.030021
      py      :     0.013812
 74 H s       :     0.825053  s :     0.825053
      pz      :     0.014662  p :     0.066816
      px      :     0.021911
      py      :     0.030243
 75 C s       :     2.770423  s :     2.770423
      pz      :     1.031620  p :     3.032128
      px      :     0.996795
      py      :     1.003713
      dz2     :     0.051845  d :     0.416795
      dxz     :     0.083387
      dyz     :     0.069969
      dx2y2   :     0.115165
      dxy     :     0.096430
      f0      :     0.004605  f :     0.041646
      f+1     :     0.002842
      f-1     :     0.005883
      f+2     :     0.005449
      f-2     :     0.005105
      f+3     :     0.010509
      f-3     :     0.007253
 76 C s       :     2.777119  s :     2.777119
      pz      :     1.008265  p :     3.019587
      px      :     1.011367
      py      :     0.999954
      dz2     :     0.043154  d :     0.404202
      dxz     :     0.067410
      dyz     :     0.104890
      dx2y2   :     0.090661
      dxy     :     0.098087
      f0      :     0.003438  f :     0.042319
      f+1     :     0.005993
      f-1     :     0.004982
      f+2     :     0.004177
      f-2     :     0.005440
      f+3     :     0.010948
      f-3     :     0.007341
 77 C s       :     2.770669  s :     2.770669
      pz      :     1.013552  p :     3.032512
      px      :     1.008878
      py      :     1.010082
      dz2     :     0.053154  d :     0.397798
      dxz     :     0.098205
      dyz     :     0.055389
      dx2y2   :     0.099633
      dxy     :     0.091417
      f0      :     0.004830  f :     0.041902
      f+1     :     0.005001
      f-1     :     0.003164
      f+2     :     0.006101
      f-2     :     0.004689
      f+3     :     0.009406
      f-3     :     0.008711
 78 C s       :     2.778903  s :     2.778903
      pz      :     1.021827  p :     3.023431
      px      :     0.994267
      py      :     1.007338
      dz2     :     0.066539  d :     0.398877
      dxz     :     0.062399
      dyz     :     0.079756
      dx2y2   :     0.080954
      dxy     :     0.109228
      f0      :     0.004392  f :     0.039498
      f+1     :     0.004590
      f-1     :     0.003990
      f+2     :     0.004572
      f-2     :     0.006354
      f+3     :     0.006120
      f-3     :     0.009480
 79 C s       :     2.790151  s :     2.790151
      pz      :     1.021850  p :     3.027322
      px      :     0.999666
      py      :     1.005806
      dz2     :     0.084738  d :     0.370800
      dxz     :     0.053841
      dyz     :     0.057811
      dx2y2   :     0.077626
      dxy     :     0.096784
      f0      :     0.005013  f :     0.037626
      f+1     :     0.004255
      f-1     :     0.002514
      f+2     :     0.005906
      f-2     :     0.005379
      f+3     :     0.005782
      f-3     :     0.008778
 80 H s       :     0.822740  s :     0.822740
      pz      :     0.019614  p :     0.060722
      px      :     0.028807
      py      :     0.012301
 81 H s       :     0.818732  s :     0.818732
      pz      :     0.029190  p :     0.059397
      px      :     0.015177
      py      :     0.015030
 82 H s       :     0.815396  s :     0.815396
      pz      :     0.027656  p :     0.059676
      px      :     0.013576
      py      :     0.018444
 83 H s       :     0.820768  s :     0.820768
      pz      :     0.022011  p :     0.048946
      px      :     0.010304
      py      :     0.016631
 84 H s       :     0.814989  s :     0.814989
      pz      :     0.026547  p :     0.063857
      px      :     0.022649
      py      :     0.014661
 85 H s       :     0.815294  s :     0.815294
      pz      :     0.029144  p :     0.056549
      px      :     0.015238
      py      :     0.012167
 86 H s       :     0.826089  s :     0.826089
      pz      :     0.017511  p :     0.058799
      px      :     0.021600
      py      :     0.019688
 87 H s       :     0.822386  s :     0.822386
      pz      :     0.030977  p :     0.061248
      px      :     0.014227
      py      :     0.016044
 88 H s       :     0.822143  s :     0.822143
      pz      :     0.033026  p :     0.058699
      px      :     0.012779
      py      :     0.012895
 89 H s       :     0.822278  s :     0.822278
      pz      :     0.015154  p :     0.058043
      px      :     0.024096
      py      :     0.018793


                      *****************************
                      * 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      6.1432     6.0000    -0.1432     3.8558     3.8558     0.0000
  1 C      6.1843     6.0000    -0.1843     3.8828     3.8828    -0.0000
  2 C      6.1018     6.0000    -0.1018     3.8955     3.8955    -0.0000
  3 C      6.1457     6.0000    -0.1457     3.9335     3.9335    -0.0000
  4 C      6.1813     6.0000    -0.1813     3.9392     3.9392    -0.0000
  5 H      0.9169     1.0000     0.0831     0.9706     0.9706     0.0000
  6 H      0.9120     1.0000     0.0880     0.9712     0.9712    -0.0000
  7 H      0.9532     1.0000     0.0468     0.9825     0.9825    -0.0000
  8 H      0.9204     1.0000     0.0796     0.9701     0.9701    -0.0000
  9 H      0.9553     1.0000     0.0447     0.9959     0.9959    -0.0000
 10 H      0.9262     1.0000     0.0738     0.9757     0.9757     0.0000
 11 H      0.9114     1.0000     0.0886     0.9800     0.9800    -0.0000
 12 H      0.9213     1.0000     0.0787     0.9825     0.9825     0.0000
 13 H      0.9084     1.0000     0.0916     0.9779     0.9779    -0.0000
 14 H      0.9213     1.0000     0.0787     0.9746     0.9746     0.0000
 15 C      6.1660     6.0000    -0.1660     3.8722     3.8722     0.0000
 16 C      6.1464     6.0000    -0.1464     3.9311     3.9311    -0.0000
 17 C      6.1523     6.0000    -0.1523     3.8890     3.8890     0.0000
 18 C      6.1558     6.0000    -0.1558     3.8349     3.8349     0.0000
 19 C      6.1829     6.0000    -0.1829     3.9368     3.9368    -0.0000
 20 H      0.9224     1.0000     0.0776     0.9767     0.9767    -0.0000
 21 H      0.9207     1.0000     0.0793     0.9786     0.9786    -0.0000
 22 H      0.9237     1.0000     0.0763     0.9775     0.9775     0.0000
 23 H      0.9140     1.0000     0.0860     0.9774     0.9774    -0.0000
 24 H      0.9251     1.0000     0.0749     0.9730     0.9730     0.0000
 25 H      0.9266     1.0000     0.0734     0.9812     0.9812    -0.0000
 26 H      0.9361     1.0000     0.0639     0.9812     0.9812     0.0000
 27 H      0.8973     1.0000     0.1027     0.9691     0.9691     0.0000
 28 H      0.9177     1.0000     0.0823     0.9744     0.9744    -0.0000
 29 H      0.9067     1.0000     0.0933     0.9820     0.9820    -0.0000
 30 C      6.1455     6.0000    -0.1455     3.9201     3.9201     0.0000
 31 C      6.1750     6.0000    -0.1750     3.8901     3.8901    -0.0000
 32 C      6.1847     6.0000    -0.1847     3.8924     3.8924    -0.0000
 33 C      6.1515     6.0000    -0.1515     3.9354     3.9354    -0.0000
 34 C      6.0914     6.0000    -0.0914     3.8903     3.8903    -0.0000
 35 H      0.9297     1.0000     0.0703     0.9846     0.9846    -0.0000
 36 H      0.9158     1.0000     0.0842     0.9717     0.9717    -0.0000
 37 H      0.9124     1.0000     0.0876     0.9747     0.9747    -0.0000
 38 H      0.9432     1.0000     0.0568     0.9896     0.9896    -0.0000
 39 H      0.9108     1.0000     0.0892     0.9800     0.9800    -0.0000
 40 H      0.9234     1.0000     0.0766     0.9793     0.9793    -0.0000
 41 H      0.9174     1.0000     0.0826     0.9759     0.9759    -0.0000
 42 H      0.9264     1.0000     0.0736     0.9777     0.9777    -0.0000
 43 H      0.9167     1.0000     0.0833     0.9797     0.9797    -0.0000
 44 H      0.9564     1.0000     0.0436     0.9998     0.9998    -0.0000
 45 C      6.2050     6.0000    -0.2050     3.9126     3.9126     0.0000
 46 C      6.1148     6.0000    -0.1148     3.8756     3.8756    -0.0000
 47 C      6.0977     6.0000    -0.0977     3.9348     3.9348    -0.0000
 48 C      6.1537     6.0000    -0.1537     3.8765     3.8765    -0.0000
 49 C      6.1758     6.0000    -0.1758     3.8615     3.8615     0.0000
 50 H      0.9231     1.0000     0.0769     0.9801     0.9801    -0.0000
 51 H      0.9063     1.0000     0.0937     0.9721     0.9721     0.0000
 52 H      0.9748     1.0000     0.0252     0.9898     0.9898     0.0000
 53 H      0.9357     1.0000     0.0643     0.9876     0.9876    -0.0000
 54 H      0.9155     1.0000     0.0845     0.9725     0.9725     0.0000
 55 H      0.9036     1.0000     0.0964     0.9818     0.9818     0.0000
 56 H      0.9098     1.0000     0.0902     0.9780     0.9780     0.0000
 57 H      0.9382     1.0000     0.0618     0.9800     0.9800     0.0000
 58 H      0.9361     1.0000     0.0639     0.9726     0.9726     0.0000
 59 H      0.9083     1.0000     0.0917     0.9808     0.9808     0.0000
 60 C      6.1242     6.0000    -0.1242     3.8736     3.8736    -0.0000
 61 C      6.1771     6.0000    -0.1771     3.8751     3.8751     0.0000
 62 C      6.1733     6.0000    -0.1733     3.8504     3.8504     0.0000
 63 C      6.1695     6.0000    -0.1695     3.9242     3.9242    -0.0000
 64 C      6.1435     6.0000    -0.1435     3.9321     3.9321    -0.0000
 65 H      0.9319     1.0000     0.0681     0.9855     0.9855    -0.0000
 66 H      0.9493     1.0000     0.0507     0.9971     0.9971     0.0000
 67 H      0.9403     1.0000     0.0597     0.9965     0.9965    -0.0000
 68 H      0.9118     1.0000     0.0882     0.9747     0.9747     0.0000
 69 H      0.9131     1.0000     0.0869     0.9770     0.9770     0.0000
 70 H      0.9104     1.0000     0.0896     0.9673     0.9673     0.0000
 71 H      0.9088     1.0000     0.0912     0.9744     0.9744     0.0000
 72 H      0.9251     1.0000     0.0749     0.9743     0.9743    -0.0000
 73 H      0.9228     1.0000     0.0772     0.9759     0.9759     0.0000
 74 H      0.9045     1.0000     0.0955     0.9715     0.9715     0.0000
 75 C      6.2021     6.0000    -0.2021     3.8782     3.8782    -0.0000
 76 C      6.1356     6.0000    -0.1356     3.9058     3.9058    -0.0000
 77 C      6.1664     6.0000    -0.1664     3.9073     3.9073    -0.0000
 78 C      6.1518     6.0000    -0.1518     3.8712     3.8712    -0.0000
 79 C      6.1621     6.0000    -0.1621     3.9003     3.9003    -0.0000
 80 H      0.9107     1.0000     0.0893     0.9731     0.9731    -0.0000
 81 H      0.9276     1.0000     0.0724     0.9701     0.9701    -0.0000
 82 H      0.9199     1.0000     0.0801     0.9767     0.9767    -0.0000
 83 H      0.9103     1.0000     0.0897     0.9750     0.9750    -0.0000
 84 H      0.9194     1.0000     0.0806     0.9806     0.9806    -0.0000
 85 H      0.9108     1.0000     0.0892     0.9772     0.9772    -0.0000
 86 H      0.9265     1.0000     0.0735     0.9785     0.9785     0.0000
 87 H      0.9246     1.0000     0.0754     0.9767     0.9767    -0.0000
 88 H      0.9226     1.0000     0.0774     0.9770     0.9770     0.0000
 89 H      0.9090     1.0000     0.0910     0.9790     0.9790    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9496 B(  0-C ,  4-C ) :   0.9737 B(  0-C ,  5-H ) :   0.9939 
B(  0-C ,  6-H ) :   0.9941 B(  1-C ,  2-C ) :   0.9746 B(  1-C ,  7-H ) :   0.9994 
B(  1-C ,  8-H ) :   0.9914 B(  2-C ,  3-C ) :   0.9847 B(  2-C ,  9-H ) :   0.9929 
B(  2-C , 10-H ) :   0.9924 B(  3-C ,  4-C ) :   0.9851 B(  3-C , 11-H ) :   0.9852 
B(  3-C , 12-H ) :   1.0000 B(  4-C , 13-H ) :   0.9808 B(  4-C , 14-H ) :   0.9986 
B( 15-C , 16-C ) :   0.9628 B( 15-C , 19-C ) :   0.9746 B( 15-C , 20-H ) :   0.9941 
B( 15-C , 21-H ) :   0.9945 B( 16-C , 17-C ) :   0.9932 B( 16-C , 22-H ) :   0.9982 
B( 16-C , 23-H ) :   0.9899 B( 17-C , 18-C ) :   0.9465 B( 17-C , 24-H ) :   0.9967 
B( 17-C , 25-H ) :   0.9851 B( 18-C , 19-C ) :   0.9720 B( 18-C , 26-H ) :   1.0060 
B( 18-C , 27-H ) :   0.9799 B( 19-C , 28-H ) :   0.9973 B( 19-C , 29-H ) :   0.9885 
B( 30-C , 31-C ) :   0.9980 B( 30-C , 34-C ) :   0.9643 B( 30-C , 35-H ) :   0.9973 
B( 30-C , 36-H ) :   0.9806 B( 31-C , 32-C ) :   0.9433 B( 31-C , 37-H ) :   0.9893 
B( 31-C , 38-H ) :   0.9883 B( 32-C , 33-C ) :   0.9845 B( 32-C , 39-H ) :   0.9960 
B( 32-C , 40-H ) :   1.0012 B( 33-C , 34-C ) :   0.9724 B( 33-C , 41-H ) :   0.9904 
B( 33-C , 42-H ) :   0.9942 B( 34-C , 43-H ) :   0.9840 B( 34-C , 44-H ) :   1.0184 
B( 45-C , 46-C ) :   0.9695 B( 45-C , 49-C ) :   0.9672 B( 45-C , 50-H ) :   0.9901 
B( 45-C , 51-H ) :   0.9924 B( 46-C , 47-C ) :   0.9730 B( 46-C , 52-H ) :   0.9931 
B( 46-C , 53-H ) :   0.9999 B( 47-C , 48-C ) :   0.9772 B( 47-C , 54-H ) :   0.9844 
B( 47-C , 55-H ) :   0.9861 B( 48-C , 49-C ) :   0.9456 B( 48-C , 56-H ) :   0.9881 
B( 48-C , 57-H ) :   1.0009 B( 49-C , 58-H ) :   1.0026 B( 49-C , 59-H ) :   1.0007 
B( 60-C , 61-C ) :   0.9615 B( 60-C , 64-C ) :   0.9664 B( 60-C , 65-H ) :   0.9902 
B( 60-C , 66-H ) :   1.0161 B( 61-C , 62-C ) :   0.9587 B( 61-C , 67-H ) :   0.9959 
B( 61-C , 68-H ) :   0.9895 B( 62-C , 63-C ) :   0.9625 B( 62-C , 69-H ) :   0.9943 
B( 62-C , 70-H ) :   0.9963 B( 63-C , 64-C ) :   0.9962 B( 63-C , 71-H ) :   0.9941 
B( 63-C , 72-H ) :   1.0058 B( 64-C , 73-H ) :   0.9944 B( 64-C , 74-H ) :   0.9918 
B( 75-C , 76-C ) :   0.9637 B( 75-C , 79-C ) :   0.9692 B( 75-C , 80-H ) :   0.9883 
B( 75-C , 81-H ) :   1.0019 B( 76-C , 77-C ) :   0.9852 B( 76-C , 82-H ) :   1.0009 
B( 76-C , 83-H ) :   0.9800 B( 77-C , 78-C ) :   0.9607 B( 77-C , 84-H ) :   0.9970 
B( 77-C , 85-H ) :   0.9827 B( 78-C , 79-C ) :   0.9750 B( 78-C , 86-H ) :   0.9934 
B( 78-C , 87-H ) :   0.9911 B( 79-C , 88-H ) :   0.9930 B( 79-C , 89-H ) :   0.9851 


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

Total SCF time: 0 days 0 hours 4 min 12 sec 

Total time                  ....     252.820 sec
Sum of individual times     ....     248.880 sec  ( 98.4%)

Fock matrix formation       ....     234.973 sec  ( 92.9%)
  Split-RI-J                ....      22.178 sec  (  9.4% of F)
  Chain of spheres X        ....     211.892 sec  ( 90.2% of F)
Diagonalization             ....       2.170 sec  (  0.9%)
Density matrix formation    ....       0.336 sec  (  0.1%)
Population analysis         ....       0.533 sec  (  0.2%)
Initial guess               ....       2.095 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.702 sec  (  0.7%)
SOSCF solution              ....       2.005 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 302.3 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.123 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.859 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 (    1.908 sec)
  Aux angular momentum 1               ... done (    2.843 sec)
  Aux angular momentum 2               ... done (    2.951 sec)
  Aux angular momentum 3               ... done (    1.921 sec)
  Aux angular momentum 4               ... done (    0.797 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.713 sec
Second Phase: sorting and transformation of aux index

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

IA-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     5.963 sec

  Phase 2 completed in     7.412 sec
RI-Integral transformation completed in    18.133 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 =  1268.494 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.079163453 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                  ...    24046
Total number of batches                      ...      417
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:   1.6257e-01 (   9.7 sec)
     CP-SCF ITERATION   1:   3.4457e-02 (   9.8 sec)
     CP-SCF ITERATION   2:   7.8442e-03 (   9.9 sec)
     CP-SCF ITERATION   3:   1.6256e-03 (  10.0 sec)
     CP-SCF ITERATION   4:   4.9293e-04 (  10.0 sec)
     CP-SCF ITERATION   5:   9.4059e-05 (   9.9 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

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

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

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

Starting the three-index derivative integrals:

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

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

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

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


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

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

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

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

Total number of grid points                  ...   401682
Total number of batches                      ...     6323
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4463
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 :   -0.151833
   1 C :   -0.190777
   2 C :   -0.110065
   3 C :   -0.153635
   4 C :   -0.189877
   5 H :    0.087535
   6 H :    0.091998
   7 H :    0.048804
   8 H :    0.083960
   9 H :    0.048721
  10 H :    0.078181
  11 H :    0.092516
  12 H :    0.083093
  13 H :    0.095397
  14 H :    0.082999
  15 C :   -0.173729
  16 C :   -0.153771
  17 C :   -0.160395
  18 C :   -0.164221
  19 C :   -0.190082
  20 H :    0.081348
  21 H :    0.083037
  22 H :    0.080196
  23 H :    0.089813
  24 H :    0.079330
  25 H :    0.077108
  26 H :    0.067878
  27 H :    0.106555
  28 H :    0.086087
  29 H :    0.096989
  30 C :   -0.153661
  31 C :   -0.182719
  32 C :   -0.192108
  33 C :   -0.159807
  34 C :   -0.099842
  35 H :    0.074176
  36 H :    0.088241
  37 H :    0.092107
  38 H :    0.060808
  39 H :    0.093010
  40 H :    0.080191
  41 H :    0.086624
  42 H :    0.077720
  43 H :    0.087628
  44 H :    0.047906
  45 C :   -0.213202
  46 C :   -0.121072
  47 C :   -0.106352
  48 C :   -0.161684
  49 C :   -0.183328
  50 H :    0.080776
  51 H :    0.097620
  52 H :    0.028897
  53 H :    0.067632
  54 H :    0.088641
  55 H :    0.100648
  56 H :    0.094386
  57 H :    0.065448
  58 H :    0.067783
  59 H :    0.095701
  60 C :   -0.131696
  61 C :   -0.184637
  62 C :   -0.182553
  63 C :   -0.176993
  64 C :   -0.151628
  65 H :    0.072181
  66 H :    0.054370
  67 H :    0.062996
  68 H :    0.092797
  69 H :    0.090921
  70 H :    0.094002
  71 H :    0.094988
  72 H :    0.078747
  73 H :    0.080962
  74 H :    0.099541
  75 C :   -0.209860
  76 C :   -0.143861
  77 C :   -0.173603
  78 C :   -0.159579
  79 C :   -0.169292
  80 H :    0.092974
  81 H :    0.076265
  82 H :    0.084115
  83 H :    0.093361
  84 H :    0.084605
  85 H :    0.093056
  86 H :    0.077277
  87 H :    0.079179
  88 H :    0.081273
  89 H :    0.094761
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.255192
   1 C :   -0.260679
   2 C :   -0.259444
   3 C :   -0.237197
   4 C :   -0.239796
   5 H :    0.131551
   6 H :    0.106738
   7 H :    0.111639
   8 H :    0.124397
   9 H :    0.133629
  10 H :    0.134972
  11 H :    0.123138
  12 H :    0.125965
  13 H :    0.123646
  14 H :    0.128008
  15 C :   -0.229474
  16 C :   -0.245259
  17 C :   -0.268632
  18 C :   -0.257876
  19 C :   -0.217490
  20 H :    0.109001
  21 H :    0.113029
  22 H :    0.124723
  23 H :    0.122733
  24 H :    0.137796
  25 H :    0.132213
  26 H :    0.123195
  27 H :    0.121582
  28 H :    0.122043
  29 H :    0.110705
  30 C :   -0.257386
  31 C :   -0.225854
  32 C :   -0.241119
  33 C :   -0.235844
  34 C :   -0.243774
  35 H :    0.117006
  36 H :    0.128210
  37 H :    0.125779
  38 H :    0.127964
  39 H :    0.112943
  40 H :    0.118733
  41 H :    0.124513
  42 H :    0.127250
  43 H :    0.118851
  44 H :    0.119430
  45 C :   -0.216245
  46 C :   -0.254362
  47 C :   -0.240730
  48 C :   -0.242264
  49 C :   -0.250073
  50 H :    0.120458
  51 H :    0.122188
  52 H :    0.123973
  53 H :    0.109643
  54 H :    0.145404
  55 H :    0.120688
  56 H :    0.125003
  57 H :    0.124265
  58 H :    0.125327
  59 H :    0.089281
  60 C :   -0.236966
  61 C :   -0.255873
  62 C :   -0.256866
  63 C :   -0.255447
  64 C :   -0.226993
  65 H :    0.121685
  66 H :    0.126242
  67 H :    0.114161
  68 H :    0.128692
  69 H :    0.125497
  70 H :    0.127709
  71 H :    0.121361
  72 H :    0.126440
  73 H :    0.121964
  74 H :    0.109941
  75 C :   -0.264202
  76 C :   -0.246666
  77 C :   -0.246047
  78 C :   -0.244196
  79 C :   -0.229782
  80 H :    0.118257
  81 H :    0.123406
  82 H :    0.126581
  83 H :    0.132067
  84 H :    0.122829
  85 H :    0.129886
  86 H :    0.116852
  87 H :    0.118074
  88 H :    0.120917
  89 H :    0.121552

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.751322  s :     2.751322
      pz      :     0.993199  p :     3.008334
      px      :     1.010319
      py      :     1.004816
      dz2     :     0.102436  d :     0.444466
      dxz     :     0.068168
      dyz     :     0.078519
      dx2y2   :     0.081941
      dxy     :     0.113401
      f0      :     0.004250  f :     0.051070
      f+1     :     0.008059
      f-1     :     0.008332
      f+2     :     0.007915
      f-2     :     0.007010
      f+3     :     0.006622
      f-3     :     0.008883
  1 C s       :     2.744829  s :     2.744829
      pz      :     1.003569  p :     3.009408
      px      :     1.008257
      py      :     0.997582
      dz2     :     0.102717  d :     0.454904
      dxz     :     0.073693
      dyz     :     0.119508
      dx2y2   :     0.102360
      dxy     :     0.056626
      f0      :     0.010480  f :     0.051538
      f+1     :     0.007036
      f-1     :     0.007555
      f+2     :     0.006278
      f-2     :     0.009384
      f+3     :     0.006402
      f-3     :     0.004403
  2 C s       :     2.761137  s :     2.761137
      pz      :     1.004323  p :     2.995523
      px      :     0.994935
      py      :     0.996265
      dz2     :     0.088671  d :     0.450440
      dxz     :     0.121066
      dyz     :     0.064080
      dx2y2   :     0.083460
      dxy     :     0.093163
      f0      :     0.008827  f :     0.052344
      f+1     :     0.006866
      f-1     :     0.008094
      f+2     :     0.007131
      f-2     :     0.007342
      f+3     :     0.008947
      f-3     :     0.005136
  3 C s       :     2.773780  s :     2.773780
      pz      :     0.988495  p :     2.999353
      px      :     1.009304
      py      :     1.001554
      dz2     :     0.080985  d :     0.418001
      dxz     :     0.055135
      dyz     :     0.111281
      dx2y2   :     0.081823
      dxy     :     0.088776
      f0      :     0.006161  f :     0.046063
      f+1     :     0.006937
      f-1     :     0.006645
      f+2     :     0.005589
      f-2     :     0.006797
      f+3     :     0.004934
      f-3     :     0.009001
  4 C s       :     2.785595  s :     2.785595
      pz      :     0.986512  p :     2.994059
      px      :     1.008366
      py      :     0.999181
      dz2     :     0.084825  d :     0.413878
      dxz     :     0.106654
      dyz     :     0.063396
      dx2y2   :     0.102226
      dxy     :     0.056777
      f0      :     0.005868  f :     0.046265
      f+1     :     0.006228
      f-1     :     0.007898
      f+2     :     0.006795
      f-2     :     0.007511
      f+3     :     0.006894
      f-3     :     0.005070
  5 H s       :     0.807343  s :     0.807343
      pz      :     0.029994  p :     0.061105
      px      :     0.016251
      py      :     0.014860
  6 H s       :     0.818275  s :     0.818275
      pz      :     0.017933  p :     0.074987
      px      :     0.031414
      py      :     0.025640
  7 H s       :     0.811985  s :     0.811985
      pz      :     0.018441  p :     0.076376
      px      :     0.039237
      py      :     0.018697
  8 H s       :     0.810344  s :     0.810344
      pz      :     0.019228  p :     0.065260
      px      :     0.017051
      py      :     0.028981
  9 H s       :     0.804210  s :     0.804210
      pz      :     0.024369  p :     0.062161
      px      :     0.025568
      py      :     0.012225
 10 H s       :     0.806216  s :     0.806216
      pz      :     0.012610  p :     0.058812
      px      :     0.018051
      py      :     0.028151
 11 H s       :     0.812932  s :     0.812932
      pz      :     0.027382  p :     0.063929
      px      :     0.013268
      py      :     0.023280
 12 H s       :     0.808659  s :     0.808659
      pz      :     0.014622  p :     0.065376
      px      :     0.031247
      py      :     0.019507
 13 H s       :     0.814609  s :     0.814609
      pz      :     0.012148  p :     0.061745
      px      :     0.014611
      py      :     0.034986
 14 H s       :     0.813855  s :     0.813855
      pz      :     0.021145  p :     0.058137
      px      :     0.024888
      py      :     0.012104
 15 C s       :     2.774782  s :     2.774782
      pz      :     0.992139  p :     3.002919
      px      :     1.002420
      py      :     1.008361
      dz2     :     0.065041  d :     0.408922
      dxz     :     0.104271
      dyz     :     0.096691
      dx2y2   :     0.067598
      dxy     :     0.075321
      f0      :     0.007350  f :     0.042850
      f+1     :     0.006827
      f-1     :     0.005187
      f+2     :     0.005711
      f-2     :     0.007366
      f+3     :     0.006487
      f-3     :     0.003922
 16 C s       :     2.759755  s :     2.759755
      pz      :     1.000301  p :     3.003538
      px      :     0.998557
      py      :     1.004680
      dz2     :     0.103327  d :     0.433274
      dxz     :     0.072268
      dyz     :     0.099323
      dx2y2   :     0.100990
      dxy     :     0.057366
      f0      :     0.008126  f :     0.048691
      f+1     :     0.006795
      f-1     :     0.007656
      f+2     :     0.006089
      f-2     :     0.009341
      f+3     :     0.007528
      f-3     :     0.003156
 17 C s       :     2.762068  s :     2.762068
      pz      :     0.995824  p :     2.995439
      px      :     0.996074
      py      :     1.003541
      dz2     :     0.103527  d :     0.457435
      dxz     :     0.065209
      dyz     :     0.088958
      dx2y2   :     0.077282
      dxy     :     0.122459
      f0      :     0.005112  f :     0.053690
      f+1     :     0.007380
      f-1     :     0.009082
      f+2     :     0.006936
      f-2     :     0.008979
      f+3     :     0.007609
      f-3     :     0.008591
 18 C s       :     2.767370  s :     2.767370
      pz      :     0.991584  p :     3.006491
      px      :     1.016058
      py      :     0.998848
      dz2     :     0.084658  d :     0.435773
      dxz     :     0.118780
      dyz     :     0.060763
      dx2y2   :     0.109806
      dxy     :     0.061766
      f0      :     0.004972  f :     0.048242
      f+1     :     0.007392
      f-1     :     0.008131
      f+2     :     0.006909
      f-2     :     0.008755
      f+3     :     0.006427
      f-3     :     0.005655
 19 C s       :     2.783863  s :     2.783863
      pz      :     0.998873  p :     3.004189
      px      :     0.998187
      py      :     1.007129
      dz2     :     0.084074  d :     0.387501
      dxz     :     0.069159
      dyz     :     0.087731
      dx2y2   :     0.051599
      dxy     :     0.094938
      f0      :     0.006257  f :     0.041937
      f+1     :     0.007840
      f-1     :     0.005664
      f+2     :     0.005381
      f-2     :     0.005232
      f+3     :     0.004806
      f-3     :     0.006756
 20 H s       :     0.817883  s :     0.817883
      pz      :     0.027616  p :     0.073116
      px      :     0.024348
      py      :     0.021152
 21 H s       :     0.819565  s :     0.819565
      pz      :     0.019235  p :     0.067406
      px      :     0.017043
      py      :     0.031128
 22 H s       :     0.808973  s :     0.808973
      pz      :     0.017442  p :     0.066304
      px      :     0.017987
      py      :     0.030875
 23 H s       :     0.809672  s :     0.809672
      pz      :     0.015102  p :     0.067595
      px      :     0.037381
      py      :     0.015112
 24 H s       :     0.801191  s :     0.801191
      pz      :     0.028514  p :     0.061012
      px      :     0.016949
      py      :     0.015549
 25 H s       :     0.807786  s :     0.807786
      pz      :     0.011972  p :     0.060001
      px      :     0.024903
      py      :     0.023126
 26 H s       :     0.805411  s :     0.805411
      pz      :     0.026587  p :     0.071394
      px      :     0.027325
      py      :     0.017482
 27 H s       :     0.815786  s :     0.815786
      pz      :     0.013102  p :     0.062632
      px      :     0.013314
      py      :     0.036216
 28 H s       :     0.813530  s :     0.813530
      pz      :     0.013703  p :     0.064427
      px      :     0.027941
      py      :     0.022783
 29 H s       :     0.817133  s :     0.817133
      pz      :     0.031569  p :     0.072162
      px      :     0.016989
      py      :     0.023604
 30 C s       :     2.745876  s :     2.745876
      pz      :     0.993860  p :     2.999277
      px      :     1.008435
      py      :     0.996982
      dz2     :     0.111516  d :     0.458555
      dxz     :     0.103659
      dyz     :     0.075828
      dx2y2   :     0.052107
      dxy     :     0.115444
      f0      :     0.007698  f :     0.053679
      f+1     :     0.013469
      f-1     :     0.007478
      f+2     :     0.006047
      f-2     :     0.006138
      f+3     :     0.007413
      f-3     :     0.005435
 31 C s       :     2.778478  s :     2.778478
      pz      :     1.002696  p :     2.987990
      px      :     0.981232
      py      :     1.004062
      dz2     :     0.085998  d :     0.414577
      dxz     :     0.096913
      dyz     :     0.089749
      dx2y2   :     0.069163
      dxy     :     0.072755
      f0      :     0.008949  f :     0.044809
      f+1     :     0.010052
      f-1     :     0.005668
      f+2     :     0.005945
      f-2     :     0.004334
      f+3     :     0.004573
      f-3     :     0.005288
 32 C s       :     2.757511  s :     2.757511
      pz      :     1.006433  p :     3.010846
      px      :     0.981053
      py      :     1.023360
      dz2     :     0.086150  d :     0.425074
      dxz     :     0.107538
      dyz     :     0.085632
      dx2y2   :     0.084412
      dxy     :     0.061341
      f0      :     0.009485  f :     0.047688
      f+1     :     0.007550
      f-1     :     0.006211
      f+2     :     0.005690
      f-2     :     0.008583
      f+3     :     0.004282
      f-3     :     0.005888
 33 C s       :     2.764105  s :     2.764105
      pz      :     1.001118  p :     2.991688
      px      :     0.991179
      py      :     0.999391
      dz2     :     0.103546  d :     0.430712
      dxz     :     0.092518
      dyz     :     0.094929
      dx2y2   :     0.065668
      dxy     :     0.074051
      f0      :     0.010329  f :     0.049339
      f+1     :     0.008897
      f-1     :     0.005797
      f+2     :     0.009265
      f-2     :     0.006071
      f+3     :     0.003633
      f-3     :     0.005347
 34 C s       :     2.743183  s :     2.743183
      pz      :     0.985101  p :     2.998549
      px      :     1.001659
      py      :     1.011790
      dz2     :     0.121644  d :     0.451184
      dxz     :     0.092763
      dyz     :     0.039916
      dx2y2   :     0.107776
      dxy     :     0.089087
      f0      :     0.005022  f :     0.050857
      f+1     :     0.009685
      f-1     :     0.006000
      f+2     :     0.007679
      f-2     :     0.006905
      f+3     :     0.006339
      f-3     :     0.009227
 35 H s       :     0.809123  s :     0.809123
      pz      :     0.018093  p :     0.073872
      px      :     0.021298
      py      :     0.034481
 36 H s       :     0.812941  s :     0.812941
      pz      :     0.015789  p :     0.058849
      px      :     0.017834
      py      :     0.025226
 37 H s       :     0.810094  s :     0.810094
      pz      :     0.016018  p :     0.064127
      px      :     0.027092
      py      :     0.021018
 38 H s       :     0.810384  s :     0.810384
      pz      :     0.018869  p :     0.061651
      px      :     0.012532
      py      :     0.030250
 39 H s       :     0.814753  s :     0.814753
      pz      :     0.019356  p :     0.072304
      px      :     0.016095
      py      :     0.036853
 40 H s       :     0.813005  s :     0.813005
      pz      :     0.025449  p :     0.068262
      px      :     0.021774
      py      :     0.021039
 41 H s       :     0.811179  s :     0.811179
      pz      :     0.018602  p :     0.064308
      px      :     0.014348
      py      :     0.031358
 42 H s       :     0.809354  s :     0.809354
      pz      :     0.014718  p :     0.063396
      px      :     0.027759
      py      :     0.020918
 43 H s       :     0.814548  s :     0.814548
      pz      :     0.034622  p :     0.066601
      px      :     0.014628
      py      :     0.017351
 44 H s       :     0.803226  s :     0.803226
      pz      :     0.018432  p :     0.077343
      px      :     0.019378
      py      :     0.039534
 45 C s       :     2.803372  s :     2.803372
      pz      :     1.010038  p :     2.985989
      px      :     0.973852
      py      :     1.002099
      dz2     :     0.048893  d :     0.385591
      dxz     :     0.073003
      dyz     :     0.092137
      dx2y2   :     0.088074
      dxy     :     0.083484
      f0      :     0.004141  f :     0.041293
      f+1     :     0.005565
      f-1     :     0.005685
      f+2     :     0.004798
      f-2     :     0.004158
      f+3     :     0.007453
      f-3     :     0.009493
 46 C s       :     2.755558  s :     2.755558
      pz      :     1.033581  p :     3.020116
      px      :     0.977416
      py      :     1.009119
      dz2     :     0.043467  d :     0.431889
      dxz     :     0.067319
      dyz     :     0.115206
      dx2y2   :     0.101237
      dxy     :     0.104660
      f0      :     0.003937  f :     0.046799
      f+1     :     0.004247
      f-1     :     0.006135
      f+2     :     0.006796
      f-2     :     0.005427
      f+3     :     0.011559
      f-3     :     0.008697
 47 C s       :     2.767881  s :     2.767881
      pz      :     0.988182  p :     2.992151
      px      :     0.987782
      py      :     1.016187
      dz2     :     0.095360  d :     0.433119
      dxz     :     0.047443
      dyz     :     0.075401
      dx2y2   :     0.097240
      dxy     :     0.117675
      f0      :     0.006458  f :     0.047579
      f+1     :     0.004559
      f-1     :     0.004281
      f+2     :     0.008510
      f-2     :     0.005454
      f+3     :     0.010277
      f-3     :     0.008040
 48 C s       :     2.773180  s :     2.773180
      pz      :     1.003423  p :     3.000092
      px      :     0.990929
      py      :     1.005740
      dz2     :     0.100720  d :     0.422615
      dxz     :     0.068150
      dyz     :     0.055149
      dx2y2   :     0.091203
      dxy     :     0.107392
      f0      :     0.007687  f :     0.046377
      f+1     :     0.004817
      f-1     :     0.003084
      f+2     :     0.003739
      f-2     :     0.008652
      f+3     :     0.010247
      f-3     :     0.008151
 49 C s       :     2.754726  s :     2.754726
      pz      :     1.023878  p :     3.008484
      px      :     0.989578
      py      :     0.995028
      dz2     :     0.048399  d :     0.438768
      dxz     :     0.123486
      dyz     :     0.063181
      dx2y2   :     0.105247
      dxy     :     0.098454
      f0      :     0.004372  f :     0.048094
      f+1     :     0.006370
      f-1     :     0.004447
      f+2     :     0.006943
      f-2     :     0.006872
      f+3     :     0.008287
      f-3     :     0.010802
 50 H s       :     0.815153  s :     0.815153
      pz      :     0.029053  p :     0.064389
      px      :     0.014199
      py      :     0.021137
 51 H s       :     0.818161  s :     0.818161
      pz      :     0.028137  p :     0.059651
      px      :     0.016836
      py      :     0.014678
 52 H s       :     0.804864  s :     0.804864
      pz      :     0.028190  p :     0.071163
      px      :     0.018342
      py      :     0.024631
 53 H s       :     0.813729  s :     0.813729
      pz      :     0.032206  p :     0.076629
      px      :     0.023482
      py      :     0.020941
 54 H s       :     0.800864  s :     0.800864
      pz      :     0.031082  p :     0.053732
      px      :     0.011392
      py      :     0.011258
 55 H s       :     0.811695  s :     0.811695
      pz      :     0.017284  p :     0.067617
      px      :     0.031500
      py      :     0.018833
 56 H s       :     0.810346  s :     0.810346
      pz      :     0.016590  p :     0.064652
      px      :     0.019938
      py      :     0.028124
 57 H s       :     0.808775  s :     0.808775
      pz      :     0.036933  p :     0.066961
      px      :     0.014504
      py      :     0.015524
 58 H s       :     0.814158  s :     0.814158
      pz      :     0.025954  p :     0.060516
      px      :     0.020856
      py      :     0.013706
 59 H s       :     0.823646  s :     0.823646
      pz      :     0.036015  p :     0.087073
      px      :     0.029779
      py      :     0.021279
 60 C s       :     2.776508  s :     2.776508
      pz      :     0.993742  p :     3.004239
      px      :     1.017379
      py      :     0.993118
      dz2     :     0.068794  d :     0.411723
      dxz     :     0.088677
      dyz     :     0.093382
      dx2y2   :     0.081975
      dxy     :     0.078895
      f0      :     0.005195  f :     0.044496
      f+1     :     0.004826
      f-1     :     0.008972
      f+2     :     0.007115
      f-2     :     0.006077
      f+3     :     0.005862
      f-3     :     0.006450
 61 C s       :     2.767127  s :     2.767127
      pz      :     1.002766  p :     3.021207
      px      :     1.015336
      py      :     1.003105
      dz2     :     0.098779  d :     0.421089
      dxz     :     0.062266
      dyz     :     0.104441
      dx2y2   :     0.078220
      dxy     :     0.077383
      f0      :     0.007687  f :     0.046450
      f+1     :     0.006893
      f-1     :     0.009115
      f+2     :     0.005076
      f-2     :     0.007044
      f+3     :     0.005996
      f-3     :     0.004638
 62 C s       :     2.772136  s :     2.772136
      pz      :     0.986430  p :     3.003651
      px      :     1.010208
      py      :     1.007013
      dz2     :     0.081977  d :     0.433342
      dxz     :     0.097532
      dyz     :     0.095362
      dx2y2   :     0.067073
      dxy     :     0.091398
      f0      :     0.008465  f :     0.047737
      f+1     :     0.004891
      f-1     :     0.007832
      f+2     :     0.009160
      f-2     :     0.005102
      f+3     :     0.005186
      f-3     :     0.007101
 63 C s       :     2.764735  s :     2.764735
      pz      :     0.989675  p :     2.999964
      px      :     1.010252
      py      :     1.000037
      dz2     :     0.077672  d :     0.441632
      dxz     :     0.098941
      dyz     :     0.105560
      dx2y2   :     0.088385
      dxy     :     0.071075
      f0      :     0.009191  f :     0.049116
      f+1     :     0.005312
      f-1     :     0.007420
      f+2     :     0.006341
      f-2     :     0.007963
      f+3     :     0.007333
      f-3     :     0.005556
 64 C s       :     2.767851  s :     2.767851
      pz      :     0.992235  p :     3.001234
      px      :     1.014763
      py      :     0.994236
      dz2     :     0.097684  d :     0.412551
      dxz     :     0.079008
      dyz     :     0.091396
      dx2y2   :     0.063229
      dxy     :     0.081235
      f0      :     0.008030  f :     0.045357
      f+1     :     0.005403
      f-1     :     0.009017
      f+2     :     0.008801
      f-2     :     0.005476
      f+3     :     0.005297
      f-3     :     0.003333
 65 H s       :     0.812305  s :     0.812305
      pz      :     0.018690  p :     0.066009
      px      :     0.031475
      py      :     0.015844
 66 H s       :     0.805093  s :     0.805093
      pz      :     0.028430  p :     0.068665
      px      :     0.025711
      py      :     0.014524
 67 H s       :     0.815401  s :     0.815401
      pz      :     0.019673  p :     0.070438
      px      :     0.021778
      py      :     0.028987
 68 H s       :     0.809371  s :     0.809371
      pz      :     0.013171  p :     0.061937
      px      :     0.034174
      py      :     0.014592
 69 H s       :     0.813860  s :     0.813860
      pz      :     0.015145  p :     0.060643
      px      :     0.025477
      py      :     0.020020
 70 H s       :     0.807405  s :     0.807405
      pz      :     0.022506  p :     0.064885
      px      :     0.027583
      py      :     0.014797
 71 H s       :     0.813860  s :     0.813860
      pz      :     0.018478  p :     0.064779
      px      :     0.032645
      py      :     0.013655
 72 H s       :     0.811093  s :     0.811093
      pz      :     0.023343  p :     0.062467
      px      :     0.022439
      py      :     0.016685
 73 H s       :     0.812973  s :     0.812973
      pz      :     0.017131  p :     0.065063
      px      :     0.032604
      py      :     0.015328
 74 H s       :     0.817706  s :     0.817706
      pz      :     0.016019  p :     0.072353
      px      :     0.023616
      py      :     0.032718
 75 C s       :     2.768582  s :     2.768582
      pz      :     1.024067  p :     3.005952
      px      :     0.988238
      py      :     0.993647
      dz2     :     0.057833  d :     0.442125
      dxz     :     0.088409
      dyz     :     0.074839
      dx2y2   :     0.119654
      dxy     :     0.101390
      f0      :     0.005362  f :     0.047543
      f+1     :     0.003653
      f-1     :     0.006665
      f+2     :     0.006239
      f-2     :     0.005898
      f+3     :     0.011428
      f-3     :     0.008298
 76 C s       :     2.775394  s :     2.775394
      pz      :     1.001101  p :     2.993875
      px      :     1.001381
      py      :     0.991393
      dz2     :     0.049044  d :     0.429267
      dxz     :     0.072262
      dyz     :     0.109577
      dx2y2   :     0.094840
      dxy     :     0.103544
      f0      :     0.004175  f :     0.048130
      f+1     :     0.006716
      f-1     :     0.005925
      f+2     :     0.004884
      f-2     :     0.006377
      f+3     :     0.011704
      f-3     :     0.008349
 77 C s       :     2.768932  s :     2.768932
      pz      :     1.006243  p :     3.006160
      px      :     0.999962
      py      :     0.999956
      dz2     :     0.059086  d :     0.423224
      dxz     :     0.103090
      dyz     :     0.060329
      dx2y2   :     0.104068
      dxy     :     0.096651
      f0      :     0.005588  f :     0.047731
      f+1     :     0.006006
      f-1     :     0.003956
      f+2     :     0.006816
      f-2     :     0.005439
      f+3     :     0.010306
      f-3     :     0.009620
 78 C s       :     2.777118  s :     2.777118
      pz      :     1.014204  p :     2.997658
      px      :     0.985326
      py      :     0.998128
      dz2     :     0.071963  d :     0.424142
      dxz     :     0.067896
      dyz     :     0.084486
      dx2y2   :     0.086286
      dxy     :     0.113510
      f0      :     0.005207  f :     0.045279
      f+1     :     0.005315
      f-1     :     0.004852
      f+2     :     0.005427
      f-2     :     0.007104
      f+3     :     0.007118
      f-3     :     0.010256
 79 C s       :     2.788463  s :     2.788463
      pz      :     1.014198  p :     3.001433
      px      :     0.990600
      py      :     0.996634
      dz2     :     0.089849  d :     0.396590
      dxz     :     0.059510
      dyz     :     0.062808
      dx2y2   :     0.083227
      dxy     :     0.101196
      f0      :     0.005921  f :     0.043296
      f+1     :     0.004994
      f-1     :     0.003307
      f+2     :     0.006708
      f-2     :     0.006063
      f+3     :     0.006695
      f-3     :     0.009609
 80 H s       :     0.815460  s :     0.815460
      pz      :     0.021215  p :     0.066283
      px      :     0.031382
      py      :     0.013686
 81 H s       :     0.811346  s :     0.811346
      pz      :     0.031803  p :     0.065249
      px      :     0.016802
      py      :     0.016644
 82 H s       :     0.808105  s :     0.808105
      pz      :     0.029967  p :     0.065314
      px      :     0.015021
      py      :     0.020325
 83 H s       :     0.813565  s :     0.813565
      pz      :     0.024115  p :     0.054368
      px      :     0.011713
      py      :     0.018540
 84 H s       :     0.807656  s :     0.807656
      pz      :     0.028734  p :     0.069515
      px      :     0.024732
      py      :     0.016049
 85 H s       :     0.808065  s :     0.808065
      pz      :     0.031605  p :     0.062049
      px      :     0.016926
      py      :     0.013518
 86 H s       :     0.818691  s :     0.818691
      pz      :     0.019148  p :     0.064457
      px      :     0.023677
      py      :     0.021631
 87 H s       :     0.814998  s :     0.814998
      pz      :     0.033638  p :     0.066928
      px      :     0.015624
      py      :     0.017666
 88 H s       :     0.814779  s :     0.814779
      pz      :     0.035811  p :     0.064304
      px      :     0.014163
      py      :     0.014330
 89 H s       :     0.814974  s :     0.814974
      pz      :     0.016652  p :     0.063474
      px      :     0.026201
      py      :     0.020621


                      *****************************
                      * 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      6.1518     6.0000    -0.1518     3.9669     3.6499     0.3169
  1 C      6.1908     6.0000    -0.1908     3.9907     3.6735     0.3172
  2 C      6.1101     6.0000    -0.1101     4.0026     3.6807     0.3219
  3 C      6.1536     6.0000    -0.1536     4.0416     3.7195     0.3221
  4 C      6.1899     6.0000    -0.1899     4.0497     3.7181     0.3316
  5 H      0.9125     1.0000     0.0875     0.9798     0.9274     0.0524
  6 H      0.9080     1.0000     0.0920     0.9806     0.9322     0.0484
  7 H      0.9512     1.0000     0.0488     0.9969     0.9400     0.0569
  8 H      0.9160     1.0000     0.0840     0.9793     0.9275     0.0518
  9 H      0.9513     1.0000     0.0487     1.0069     0.9507     0.0562
 10 H      0.9218     1.0000     0.0782     0.9849     0.9307     0.0543
 11 H      0.9075     1.0000     0.0925     0.9891     0.9373     0.0519
 12 H      0.9169     1.0000     0.0831     0.9916     0.9404     0.0512
 13 H      0.9046     1.0000     0.0954     0.9869     0.9337     0.0531
 14 H      0.9170     1.0000     0.0830     0.9838     0.9293     0.0546
 15 C      6.1737     6.0000    -0.1737     3.9827     3.6610     0.3217
 16 C      6.1538     6.0000    -0.1538     4.0361     3.7242     0.3119
 17 C      6.1604     6.0000    -0.1604     3.9966     3.6775     0.3191
 18 C      6.1642     6.0000    -0.1642     3.9481     3.6239     0.3243
 19 C      6.1901     6.0000    -0.1901     4.0456     3.7232     0.3224
 20 H      0.9187     1.0000     0.0813     0.9865     0.9367     0.0499
 21 H      0.9170     1.0000     0.0830     0.9882     0.9370     0.0512
 22 H      0.9198     1.0000     0.0802     0.9871     0.9363     0.0508
 23 H      0.9102     1.0000     0.0898     0.9867     0.9366     0.0502
 24 H      0.9207     1.0000     0.0793     0.9819     0.9290     0.0530
 25 H      0.9229     1.0000     0.0771     0.9912     0.9371     0.0541
 26 H      0.9321     1.0000     0.0679     0.9912     0.9389     0.0523
 27 H      0.8934     1.0000     0.1066     0.9779     0.9262     0.0517
 28 H      0.9139     1.0000     0.0861     0.9839     0.9321     0.0518
 29 H      0.9030     1.0000     0.0970     0.9909     0.9422     0.0487
 30 C      6.1537     6.0000    -0.1537     4.0270     3.7135     0.3136
 31 C      6.1827     6.0000    -0.1827     4.0033     3.6724     0.3309
 32 C      6.1921     6.0000    -0.1921     4.0022     3.6846     0.3177
 33 C      6.1598     6.0000    -0.1598     4.0421     3.7251     0.3169
 34 C      6.0998     6.0000    -0.0998     3.9962     3.6844     0.3118
 35 H      0.9258     1.0000     0.0742     0.9945     0.9441     0.0504
 36 H      0.9118     1.0000     0.0882     0.9809     0.9291     0.0518
 37 H      0.9079     1.0000     0.0921     0.9836     0.9316     0.0520
 38 H      0.9392     1.0000     0.0608     1.0005     0.9441     0.0564
 39 H      0.9070     1.0000     0.0930     0.9891     0.9398     0.0492
 40 H      0.9198     1.0000     0.0802     0.9891     0.9371     0.0520
 41 H      0.9134     1.0000     0.0866     0.9853     0.9344     0.0508
 42 H      0.9223     1.0000     0.0777     0.9870     0.9350     0.0520
 43 H      0.9124     1.0000     0.0876     0.9888     0.9393     0.0495
 44 H      0.9521     1.0000     0.0479     1.0096     0.9597     0.0499
 45 C      6.2132     6.0000    -0.2132     4.0261     3.6882     0.3379
 46 C      6.1211     6.0000    -0.1211     3.9816     3.6616     0.3201
 47 C      6.1064     6.0000    -0.1064     4.0419     3.7237     0.3182
 48 C      6.1617     6.0000    -0.1617     3.9874     3.6628     0.3246
 49 C      6.1833     6.0000    -0.1833     3.9719     3.6537     0.3182
 50 H      0.9192     1.0000     0.0808     0.9898     0.9362     0.0536
 51 H      0.9024     1.0000     0.0976     0.9812     0.9279     0.0532
 52 H      0.9711     1.0000     0.0289     1.0023     0.9463     0.0560
 53 H      0.9324     1.0000     0.0676     0.9982     0.9463     0.0519
 54 H      0.9114     1.0000     0.0886     0.9820     0.9265     0.0554
 55 H      0.8994     1.0000     0.1006     0.9903     0.9411     0.0492
 56 H      0.9056     1.0000     0.0944     0.9868     0.9355     0.0513
 57 H      0.9346     1.0000     0.0654     0.9907     0.9359     0.0548
 58 H      0.9322     1.0000     0.0678     0.9831     0.9281     0.0550
 59 H      0.9043     1.0000     0.0957     0.9894     0.9447     0.0447
 60 C      6.1317     6.0000    -0.1317     3.9839     3.6545     0.3294
 61 C      6.1846     6.0000    -0.1846     3.9888     3.6616     0.3272
 62 C      6.1826     6.0000    -0.1826     3.9666     3.6386     0.3279
 63 C      6.1770     6.0000    -0.1770     4.0317     3.7142     0.3175
 64 C      6.1516     6.0000    -0.1516     4.0389     3.7209     0.3180
 65 H      0.9278     1.0000     0.0722     0.9956     0.9418     0.0539
 66 H      0.9456     1.0000     0.0544     1.0075     0.9512     0.0562
 67 H      0.9370     1.0000     0.0630     1.0077     0.9533     0.0545
 68 H      0.9072     1.0000     0.0928     0.9833     0.9313     0.0520
 69 H      0.9091     1.0000     0.0909     0.9860     0.9326     0.0535
 70 H      0.9060     1.0000     0.0940     0.9761     0.9246     0.0515
 71 H      0.9050     1.0000     0.0950     0.9834     0.9322     0.0513
 72 H      0.9213     1.0000     0.0787     0.9839     0.9306     0.0534
 73 H      0.9190     1.0000     0.0810     0.9857     0.9335     0.0522
 74 H      0.9005     1.0000     0.0995     0.9803     0.9324     0.0479
 75 C      6.2099     6.0000    -0.2099     3.9911     3.6670     0.3240
 76 C      6.1439     6.0000    -0.1439     4.0128     3.6949     0.3179
 77 C      6.1736     6.0000    -0.1736     4.0151     3.6980     0.3171
 78 C      6.1596     6.0000    -0.1596     3.9805     3.6593     0.3212
 79 C      6.1693     6.0000    -0.1693     4.0084     3.6861     0.3223
 80 H      0.9070     1.0000     0.0930     0.9825     0.9305     0.0519
 81 H      0.9237     1.0000     0.0763     0.9800     0.9261     0.0539
 82 H      0.9159     1.0000     0.0841     0.9858     0.9349     0.0509
 83 H      0.9066     1.0000     0.0934     0.9843     0.9297     0.0546
 84 H      0.9154     1.0000     0.0846     0.9899     0.9401     0.0498
 85 H      0.9069     1.0000     0.0931     0.9864     0.9344     0.0520
 86 H      0.9227     1.0000     0.0773     0.9885     0.9358     0.0527
 87 H      0.9208     1.0000     0.0792     0.9866     0.9351     0.0515
 88 H      0.9187     1.0000     0.0813     0.9865     0.9345     0.0520
 89 H      0.9052     1.0000     0.0948     0.9881     0.9368     0.0513

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8888 B(  0-C ,  4-C ) :   0.9108 B(  0-C ,  5-H ) :   0.9516 
B(  0-C ,  6-H ) :   0.9560 B(  1-C ,  2-C ) :   0.9125 B(  1-C ,  7-H ) :   0.9576 
B(  1-C ,  8-H ) :   0.9498 B(  2-C ,  3-C ) :   0.9230 B(  2-C ,  9-H ) :   0.9491 
B(  2-C , 10-H ) :   0.9484 B(  3-C ,  4-C ) :   0.9181 B(  3-C , 11-H ) :   0.9437 
B(  3-C , 12-H ) :   0.9590 B(  4-C , 13-H ) :   0.9382 B(  4-C , 14-H ) :   0.9541 
B( 15-C , 16-C ) :   0.8996 B( 15-C , 19-C ) :   0.9086 B( 15-C , 20-H ) :   0.9553 
B( 15-C , 21-H ) :   0.9543 B( 16-C , 17-C ) :   0.9326 B( 16-C , 22-H ) :   0.9581 
B( 16-C , 23-H ) :   0.9503 B( 17-C , 18-C ) :   0.8849 B( 17-C , 24-H ) :   0.9534 
B( 17-C , 25-H ) :   0.9425 B( 18-C , 19-C ) :   0.9082 B( 18-C , 26-H ) :   0.9642 
B( 18-C , 27-H ) :   0.9383 B( 19-C , 28-H ) :   0.9561 B( 19-C , 29-H ) :   0.9503 
B( 30-C , 31-C ) :   0.9347 B( 30-C , 34-C ) :   0.9052 B( 30-C , 35-H ) :   0.9582 
B( 30-C , 36-H ) :   0.9396 B( 31-C , 32-C ) :   0.8789 B( 31-C , 37-H ) :   0.9474 
B( 31-C , 38-H ) :   0.9442 B( 32-C , 33-C ) :   0.9240 B( 32-C , 39-H ) :   0.9574 
B( 32-C , 40-H ) :   0.9601 B( 33-C , 34-C ) :   0.9078 B( 33-C , 41-H ) :   0.9505 
B( 33-C , 42-H ) :   0.9527 B( 34-C , 43-H ) :   0.9452 B( 34-C , 44-H ) :   0.9785 
B( 45-C , 46-C ) :   0.8995 B( 45-C , 49-C ) :   0.9018 B( 45-C , 50-H ) :   0.9475 
B( 45-C , 51-H ) :   0.9495 B( 46-C , 47-C ) :   0.9148 B( 46-C , 52-H ) :   0.9507 
B( 46-C , 53-H ) :   0.9594 B( 47-C , 48-C ) :   0.9135 B( 47-C , 54-H ) :   0.9397 
B( 47-C , 55-H ) :   0.9472 B( 48-C , 49-C ) :   0.8837 B( 48-C , 56-H ) :   0.9474 
B( 48-C , 57-H ) :   0.9578 B( 49-C , 58-H ) :   0.9591 B( 49-C , 59-H ) :   0.9660 
B( 60-C , 61-C ) :   0.8996 B( 60-C , 64-C ) :   0.9000 B( 60-C , 65-H ) :   0.9476 
B( 60-C , 66-H ) :   0.9705 B( 61-C , 62-C ) :   0.8953 B( 61-C , 67-H ) :   0.9540 
B( 61-C , 68-H ) :   0.9470 B( 62-C , 63-C ) :   0.9011 B( 62-C , 69-H ) :   0.9511 
B( 62-C , 70-H ) :   0.9545 B( 63-C , 64-C ) :   0.9340 B( 63-C , 71-H ) :   0.9531 
B( 63-C , 72-H ) :   0.9631 B( 64-C , 73-H ) :   0.9531 B( 64-C , 74-H ) :   0.9539 
B( 75-C , 76-C ) :   0.9032 B( 75-C , 79-C ) :   0.9056 B( 75-C , 80-H ) :   0.9473 
B( 75-C , 81-H ) :   0.9587 B( 76-C , 77-C ) :   0.9231 B( 76-C , 82-H ) :   0.9600 
B( 76-C , 83-H ) :   0.9365 B( 77-C , 78-C ) :   0.8984 B( 77-C , 84-H ) :   0.9574 
B( 77-C , 85-H ) :   0.9414 B( 78-C , 79-C ) :   0.9100 B( 78-C , 86-H ) :   0.9521 
B( 78-C , 87-H ) :   0.9508 B( 79-C , 88-H ) :   0.9518 B( 79-C , 89-H ) :   0.9446 



                *******************************************
                * 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 :   -0.211261
   1 C :   -0.247113
   2 C :   -0.170283
   3 C :   -0.202793
   4 C :   -0.230136
   5 H :    0.112249
   6 H :    0.118391
   7 H :    0.080469
   8 H :    0.111904
   9 H :    0.086749
  10 H :    0.102548
  11 H :    0.115647
  12 H :    0.106921
  13 H :    0.118851
  14 H :    0.105540
  15 C :   -0.230315
  16 C :   -0.201899
  17 C :   -0.209464
  18 C :   -0.227279
  19 C :   -0.229635
  20 H :    0.107972
  21 H :    0.109581
  22 H :    0.104374
  23 H :    0.114329
  24 H :    0.105902
  25 H :    0.101587
  26 H :    0.102894
  27 H :    0.130090
  28 H :    0.108874
  29 H :    0.119846
  30 C :   -0.208228
  31 C :   -0.227464
  32 C :   -0.244199
  33 C :   -0.197631
  34 C :   -0.168288
  35 H :    0.103342
  36 H :    0.110699
  37 H :    0.112266
  38 H :    0.090057
  39 H :    0.117448
  40 H :    0.109797
  41 H :    0.107109
  42 H :    0.100167
  43 H :    0.108674
  44 H :    0.090476
  45 C :   -0.242223
  46 C :   -0.187106
  47 C :   -0.160739
  48 C :   -0.203758
  49 C :   -0.236060
  50 H :    0.104025
  51 H :    0.117459
  52 H :    0.061629
  53 H :    0.100217
  54 H :    0.106738
  55 H :    0.122277
  56 H :    0.116489
  57 H :    0.087629
  58 H :    0.094522
  59 H :    0.121589
  60 C :   -0.183751
  61 C :   -0.254070
  62 C :   -0.234403
  63 C :   -0.218854
  64 C :   -0.206872
  65 H :    0.096736
  66 H :    0.086301
  67 H :    0.096249
  68 H :    0.116185
  69 H :    0.117877
  70 H :    0.119109
  71 H :    0.119280
  72 H :    0.105113
  73 H :    0.107019
  74 H :    0.121627
  75 C :   -0.261523
  76 C :   -0.193366
  77 C :   -0.222144
  78 C :   -0.213760
  79 C :   -0.214149
  80 H :    0.118004
  81 H :    0.106174
  82 H :    0.108989
  83 H :    0.114563
  84 H :    0.111449
  85 H :    0.115401
  86 H :    0.104789
  87 H :    0.104764
  88 H :    0.105268
  89 H :    0.116537
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.274647
   1 C :   -0.280576
   2 C :   -0.279142
   3 C :   -0.257187
   4 C :   -0.259558
   5 H :    0.142545
   6 H :    0.114578
   7 H :    0.120004
   8 H :    0.134567
   9 H :    0.143812
  10 H :    0.146224
  11 H :    0.133239
  12 H :    0.134937
  13 H :    0.133439
  14 H :    0.138707
  15 C :   -0.247966
  16 C :   -0.264281
  17 C :   -0.288582
  18 C :   -0.277925
  19 C :   -0.235882
  20 H :    0.117854
  21 H :    0.122904
  22 H :    0.134212
  23 H :    0.132511
  24 H :    0.148227
  25 H :    0.142079
  26 H :    0.132481
  27 H :    0.131459
  28 H :    0.131784
  29 H :    0.119426
  30 C :   -0.276533
  31 C :   -0.244767
  32 C :   -0.260412
  33 C :   -0.254529
  34 C :   -0.262565
  35 H :    0.125679
  36 H :    0.138793
  37 H :    0.135863
  38 H :    0.138334
  39 H :    0.121836
  40 H :    0.128411
  41 H :    0.134150
  42 H :    0.137261
  43 H :    0.128736
  44 H :    0.127339
  45 C :   -0.234677
  46 C :   -0.273342
  47 C :   -0.261080
  48 C :   -0.261102
  49 C :   -0.268851
  50 H :    0.130666
  51 H :    0.132004
  52 H :    0.132786
  53 H :    0.117722
  54 H :    0.157216
  55 H :    0.129195
  56 H :    0.134884
  57 H :    0.133199
  58 H :    0.137118
  59 H :    0.096345
  60 C :   -0.255885
  61 C :   -0.276013
  62 C :   -0.277228
  63 C :   -0.274805
  64 C :   -0.245654
  65 H :    0.130834
  66 H :    0.135512
  67 H :    0.122634
  68 H :    0.139419
  69 H :    0.136008
  70 H :    0.137583
  71 H :    0.131314
  72 H :    0.137405
  73 H :    0.132001
  74 H :    0.118460
  75 C :   -0.284166
  76 C :   -0.266976
  77 C :   -0.265464
  78 C :   -0.263853
  79 C :   -0.248919
  80 H :    0.127817
  81 H :    0.134233
  82 H :    0.135701
  83 H :    0.143870
  84 H :    0.131431
  85 H :    0.139872
  86 H :    0.126740
  87 H :    0.127441
  88 H :    0.130468
  89 H :    0.131297

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.757106  s :     2.757106
      pz      :     1.003865  p :     3.031793
      px      :     1.017450
      py      :     1.010478
      dz2     :     0.099675  d :     0.434976
      dxz     :     0.066778
      dyz     :     0.076455
      dx2y2   :     0.082292
      dxy     :     0.109776
      f0      :     0.004153  f :     0.050772
      f+1     :     0.007950
      f-1     :     0.008325
      f+2     :     0.007971
      f-2     :     0.006974
      f+3     :     0.006692
      f-3     :     0.008705
  1 C s       :     2.750773  s :     2.750773
      pz      :     1.007516  p :     3.031996
      px      :     1.018164
      py      :     1.006315
      dz2     :     0.102202  d :     0.446580
      dxz     :     0.072623
      dyz     :     0.116880
      dx2y2   :     0.098033
      dxy     :     0.056841
      f0      :     0.010401  f :     0.051226
      f+1     :     0.006909
      f-1     :     0.007702
      f+2     :     0.006140
      f-2     :     0.009423
      f+3     :     0.006267
      f-3     :     0.004384
  2 C s       :     2.767311  s :     2.767311
      pz      :     1.010958  p :     3.019018
      px      :     1.001342
      py      :     1.006718
      dz2     :     0.086399  d :     0.440719
      dxz     :     0.117437
      dyz     :     0.064906
      dx2y2   :     0.083647
      dxy     :     0.088329
      f0      :     0.008977  f :     0.052093
      f+1     :     0.006666
      f-1     :     0.008035
      f+2     :     0.007040
      f-2     :     0.007470
      f+3     :     0.008710
      f-3     :     0.005196
  3 C s       :     2.780205  s :     2.780205
      pz      :     0.997065  p :     3.023311
      px      :     1.018216
      py      :     1.008030
      dz2     :     0.079307  d :     0.407906
      dxz     :     0.055642
      dyz     :     0.106453
      dx2y2   :     0.081817
      dxy     :     0.084688
      f0      :     0.006267  f :     0.045764
      f+1     :     0.006918
      f-1     :     0.006418
      f+2     :     0.005495
      f-2     :     0.006832
      f+3     :     0.005006
      f-3     :     0.008827
  4 C s       :     2.792164  s :     2.792164
      pz      :     0.991747  p :     3.017314
      px      :     1.016699
      py      :     1.008868
      dz2     :     0.083921  d :     0.404050
      dxz     :     0.103113
      dyz     :     0.062480
      dx2y2   :     0.099026
      dxy     :     0.055510
      f0      :     0.005844  f :     0.046030
      f+1     :     0.006252
      f-1     :     0.007824
      f+2     :     0.006759
      f-2     :     0.007504
      f+3     :     0.006843
      f-3     :     0.005004
  5 H s       :     0.794847  s :     0.794847
      pz      :     0.030348  p :     0.062608
      px      :     0.016762
      py      :     0.015497
  6 H s       :     0.808869  s :     0.808869
      pz      :     0.018742  p :     0.076553
      px      :     0.031744
      py      :     0.026067
  7 H s       :     0.801913  s :     0.801913
      pz      :     0.019185  p :     0.078083
      px      :     0.039413
      py      :     0.019485
  8 H s       :     0.798507  s :     0.798507
      pz      :     0.019894  p :     0.066926
      px      :     0.017715
      py      :     0.029317
  9 H s       :     0.792861  s :     0.792861
      pz      :     0.024719  p :     0.063326
      px      :     0.025668
      py      :     0.012940
 10 H s       :     0.793553  s :     0.793553
      pz      :     0.013305  p :     0.060223
      px      :     0.018495
      py      :     0.028424
 11 H s       :     0.801562  s :     0.801562
      pz      :     0.027677  p :     0.065199
      px      :     0.013942
      py      :     0.023580
 12 H s       :     0.798412  s :     0.798412
      pz      :     0.015305  p :     0.066651
      px      :     0.031408
      py      :     0.019938
 13 H s       :     0.803694  s :     0.803694
      pz      :     0.012787  p :     0.062867
      px      :     0.015098
      py      :     0.034982
 14 H s       :     0.801959  s :     0.801959
      pz      :     0.021425  p :     0.059334
      px      :     0.025220
      py      :     0.012688
 15 C s       :     2.780458  s :     2.780458
      pz      :     0.999097  p :     3.025584
      px      :     1.008227
      py      :     1.018260
      dz2     :     0.064736  d :     0.399347
      dxz     :     0.100793
      dyz     :     0.094083
      dx2y2   :     0.067614
      dxy     :     0.072121
      f0      :     0.007436  f :     0.042576
      f+1     :     0.006760
      f-1     :     0.005154
      f+2     :     0.005642
      f-2     :     0.007245
      f+3     :     0.006437
      f-3     :     0.003902
 16 C s       :     2.765222  s :     2.765222
      pz      :     1.004413  p :     3.027102
      px      :     1.009003
      py      :     1.013686
      dz2     :     0.102153  d :     0.423516
      dxz     :     0.071576
      dyz     :     0.096442
      dx2y2   :     0.096735
      dxy     :     0.056610
      f0      :     0.008117  f :     0.048442
      f+1     :     0.006701
      f-1     :     0.007676
      f+2     :     0.006027
      f-2     :     0.009420
      f+3     :     0.007327
      f-3     :     0.003175
 17 C s       :     2.767863  s :     2.767863
      pz      :     1.005525  p :     3.019707
      px      :     1.005455
      py      :     1.008727
      dz2     :     0.101408  d :     0.447575
      dxz     :     0.064393
      dyz     :     0.085804
      dx2y2   :     0.078138
      dxy     :     0.117832
      f0      :     0.005060  f :     0.053437
      f+1     :     0.007311
      f-1     :     0.009007
      f+2     :     0.006989
      f-2     :     0.008955
      f+3     :     0.007690
      f-3     :     0.008425
 18 C s       :     2.773509  s :     2.773509
      pz      :     0.999253  p :     3.030314
      px      :     1.022218
      py      :     1.008843
      dz2     :     0.083499  d :     0.426201
      dxz     :     0.114439
      dyz     :     0.060537
      dx2y2   :     0.107199
      dxy     :     0.060527
      f0      :     0.005014  f :     0.047901
      f+1     :     0.007259
      f-1     :     0.008054
      f+2     :     0.006868
      f-2     :     0.008727
      f+3     :     0.006452
      f-3     :     0.005527
 19 C s       :     2.789716  s :     2.789716
      pz      :     1.003760  p :     3.027162
      px      :     1.007489
      py      :     1.015913
      dz2     :     0.083108  d :     0.377300
      dxz     :     0.068005
      dyz     :     0.083750
      dx2y2   :     0.052146
      dxy     :     0.090291
      f0      :     0.006281  f :     0.041704
      f+1     :     0.007871
      f-1     :     0.005537
      f+2     :     0.005336
      f-2     :     0.005161
      f+3     :     0.004846
      f-3     :     0.006673
 20 H s       :     0.807701  s :     0.807701
      pz      :     0.027945  p :     0.074445
      px      :     0.024794
      py      :     0.021706
 21 H s       :     0.808302  s :     0.808302
      pz      :     0.019780  p :     0.068794
      px      :     0.017628
      py      :     0.031386
 22 H s       :     0.798157  s :     0.798157
      pz      :     0.018019  p :     0.067631
      px      :     0.018529
      py      :     0.031083
 23 H s       :     0.798523  s :     0.798523
      pz      :     0.015777  p :     0.068965
      px      :     0.037400
      py      :     0.015788
 24 H s       :     0.789483  s :     0.789483
      pz      :     0.028870  p :     0.062291
      px      :     0.017334
      py      :     0.016087
 25 H s       :     0.796796  s :     0.796796
      pz      :     0.012648  p :     0.061125
      px      :     0.025241
      py      :     0.023236
 26 H s       :     0.794602  s :     0.794602
      pz      :     0.026974  p :     0.072918
      px      :     0.027795
      py      :     0.018149
 27 H s       :     0.804675  s :     0.804675
      pz      :     0.013716  p :     0.063866
      px      :     0.013940
      py      :     0.036211
 28 H s       :     0.802683  s :     0.802683
      pz      :     0.014321  p :     0.065534
      px      :     0.028178
      py      :     0.023035
 29 H s       :     0.807226  s :     0.807226
      pz      :     0.031665  p :     0.073348
      px      :     0.017642
      py      :     0.024041
 30 C s       :     2.751486  s :     2.751486
      pz      :     0.997979  p :     3.022647
      px      :     1.014250
      py      :     1.010419
      dz2     :     0.107734  d :     0.448986
      dxz     :     0.102843
      dyz     :     0.076470
      dx2y2   :     0.049700
      dxy     :     0.112240
      f0      :     0.007548  f :     0.053413
      f+1     :     0.013637
      f-1     :     0.007466
      f+2     :     0.006059
      f-2     :     0.006082
      f+3     :     0.007162
      f-3     :     0.005460
 31 C s       :     2.785146  s :     2.785146
      pz      :     1.006313  p :     3.010044
      px      :     0.986536
      py      :     1.017195
      dz2     :     0.082776  d :     0.405062
      dxz     :     0.097169
      dyz     :     0.088241
      dx2y2   :     0.067324
      dxy     :     0.069552
      f0      :     0.008844  f :     0.044515
      f+1     :     0.010058
      f-1     :     0.005754
      f+2     :     0.005853
      f-2     :     0.004269
      f+3     :     0.004622
      f-3     :     0.005116
 32 C s       :     2.763077  s :     2.763077
      pz      :     1.012510  p :     3.034927
      px      :     0.985940
      py      :     1.036477
      dz2     :     0.083908  d :     0.414983
      dxz     :     0.105133
      dyz     :     0.084016
      dx2y2   :     0.081660
      dxy     :     0.060266
      f0      :     0.009555  f :     0.047425
      f+1     :     0.007394
      f-1     :     0.006174
      f+2     :     0.005662
      f-2     :     0.008560
      f+3     :     0.004331
      f-3     :     0.005749
 33 C s       :     2.769714  s :     2.769714
      pz      :     1.003600  p :     3.014647
      px      :     1.000012
      py      :     1.011035
      dz2     :     0.101939  d :     0.421052
      dxz     :     0.090770
      dyz     :     0.093284
      dx2y2   :     0.064253
      dxy     :     0.070805
      f0      :     0.010293  f :     0.049116
      f+1     :     0.008860
      f-1     :     0.005853
      f+2     :     0.009222
      f-2     :     0.006071
      f+3     :     0.003606
      f-3     :     0.005211
 34 C s       :     2.748920  s :     2.748920
      pz      :     0.994620  p :     3.020904
      px      :     1.003336
      py      :     1.022948
      dz2     :     0.117762  d :     0.442205
      dxz     :     0.092254
      dyz     :     0.038673
      dx2y2   :     0.104470
      dxy     :     0.089046
      f0      :     0.004876  f :     0.050536
      f+1     :     0.009704
      f-1     :     0.005815
      f+2     :     0.007739
      f-2     :     0.006991
      f+3     :     0.006264
      f-3     :     0.009147
 35 H s       :     0.798854  s :     0.798854
      pz      :     0.018868  p :     0.075467
      px      :     0.022061
      py      :     0.034538
 36 H s       :     0.801004  s :     0.801004
      pz      :     0.016295  p :     0.060203
      px      :     0.018335
      py      :     0.025573
 37 H s       :     0.798688  s :     0.798688
      pz      :     0.016648  p :     0.065449
      px      :     0.027362
      py      :     0.021440
 38 H s       :     0.798833  s :     0.798833
      pz      :     0.019316  p :     0.062833
      px      :     0.013141
      py      :     0.030376
 39 H s       :     0.804443  s :     0.804443
      pz      :     0.019911  p :     0.073721
      px      :     0.016802
      py      :     0.037008
 40 H s       :     0.801870  s :     0.801870
      pz      :     0.025875  p :     0.069719
      px      :     0.022245
      py      :     0.021599
 41 H s       :     0.800285  s :     0.800285
      pz      :     0.019045  p :     0.065564
      px      :     0.015026
      py      :     0.031493
 42 H s       :     0.798067  s :     0.798067
      pz      :     0.015273  p :     0.064672
      px      :     0.028153
      py      :     0.021247
 43 H s       :     0.803023  s :     0.803023
      pz      :     0.034911  p :     0.068241
      px      :     0.015322
      py      :     0.018008
 44 H s       :     0.793636  s :     0.793636
      pz      :     0.019242  p :     0.079026
      px      :     0.020101
      py      :     0.039683
 45 C s       :     2.810030  s :     2.810030
      pz      :     1.023420  p :     3.007688
      px      :     0.974573
      py      :     1.009695
      dz2     :     0.046123  d :     0.375905
      dxz     :     0.072600
      dyz     :     0.088221
      dx2y2   :     0.086703
      dxy     :     0.082257
      f0      :     0.004146  f :     0.041054
      f+1     :     0.005536
      f-1     :     0.005505
      f+2     :     0.004726
      f-2     :     0.004102
      f+3     :     0.007452
      f-3     :     0.009588
 46 C s       :     2.761639  s :     2.761639
      pz      :     1.047156  p :     3.043633
      px      :     0.984820
      py      :     1.011657
      dz2     :     0.040619  d :     0.421614
      dxz     :     0.065592
      dyz     :     0.113232
      dx2y2   :     0.097541
      dxy     :     0.104629
      f0      :     0.003969  f :     0.046456
      f+1     :     0.004136
      f-1     :     0.005903
      f+2     :     0.006833
      f-2     :     0.005307
      f+3     :     0.011688
      f-3     :     0.008620
 47 C s       :     2.774062  s :     2.774062
      pz      :     1.002293  p :     3.016890
      px      :     0.995214
      py      :     1.019382
      dz2     :     0.090624  d :     0.422779
      dxz     :     0.044996
      dyz     :     0.076223
      dx2y2   :     0.094729
      dxy     :     0.116206
      f0      :     0.006275  f :     0.047349
      f+1     :     0.004597
      f-1     :     0.004220
      f+2     :     0.008621
      f-2     :     0.005388
      f+3     :     0.010392
      f-3     :     0.007855
 48 C s       :     2.779445  s :     2.779445
      pz      :     1.015520  p :     3.022306
      px      :     0.993263
      py      :     1.013524
      dz2     :     0.096157  d :     0.413202
      dxz     :     0.067661
      dyz     :     0.054402
      dx2y2   :     0.091283
      dxy     :     0.103697
      f0      :     0.007473  f :     0.046149
      f+1     :     0.004805
      f-1     :     0.003048
      f+2     :     0.003731
      f-2     :     0.008709
      f+3     :     0.010222
      f-3     :     0.008162
 49 C s       :     2.759858  s :     2.759858
      pz      :     1.038246  p :     3.032569
      px      :     0.996852
      py      :     0.997472
      dz2     :     0.045467  d :     0.428692
      dxz     :     0.118140
      dyz     :     0.064513
      dx2y2   :     0.104672
      dxy     :     0.095899
      f0      :     0.004379  f :     0.047732
      f+1     :     0.006062
      f-1     :     0.004449
      f+2     :     0.006789
      f-2     :     0.006919
      f+3     :     0.008255
      f-3     :     0.010879
 50 H s       :     0.803913  s :     0.803913
      pz      :     0.029059  p :     0.065422
      px      :     0.014665
      py      :     0.021698
 51 H s       :     0.807379  s :     0.807379
      pz      :     0.028084  p :     0.060617
      px      :     0.017222
      py      :     0.015310
 52 H s       :     0.794870  s :     0.794870
      pz      :     0.028635  p :     0.072344
      px      :     0.018915
      py      :     0.024794
 53 H s       :     0.804223  s :     0.804223
      pz      :     0.032601  p :     0.078055
      px      :     0.024052
      py      :     0.021402
 54 H s       :     0.787918  s :     0.787918
      pz      :     0.031140  p :     0.054866
      px      :     0.011899
      py      :     0.011827
 55 H s       :     0.801995  s :     0.801995
      pz      :     0.017849  p :     0.068810
      px      :     0.031635
      py      :     0.019326
 56 H s       :     0.799224  s :     0.799224
      pz      :     0.017153  p :     0.065892
      px      :     0.020262
      py      :     0.028478
 57 H s       :     0.798536  s :     0.798536
      pz      :     0.036984  p :     0.068265
      px      :     0.015163
      py      :     0.016118
 58 H s       :     0.800827  s :     0.800827
      pz      :     0.026382  p :     0.062055
      px      :     0.021363
      py      :     0.014310
 59 H s       :     0.814886  s :     0.814886
      pz      :     0.036341  p :     0.088770
      px      :     0.030268
      py      :     0.022161
 60 C s       :     2.783244  s :     2.783244
      pz      :     1.001513  p :     3.026364
      px      :     1.030206
      py      :     0.994645
      dz2     :     0.068671  d :     0.402079
      dxz     :     0.084358
      dyz     :     0.091334
      dx2y2   :     0.079033
      dxy     :     0.078683
      f0      :     0.005156  f :     0.044197
      f+1     :     0.004691
      f-1     :     0.009068
      f+2     :     0.006964
      f-2     :     0.006074
      f+3     :     0.005891
      f-3     :     0.006354
 61 C s       :     2.773579  s :     2.773579
      pz      :     1.007260  p :     3.045085
      px      :     1.029375
      py      :     1.008449
      dz2     :     0.096673  d :     0.411174
      dxz     :     0.061737
      dyz     :     0.102382
      dx2y2   :     0.074384
      dxy     :     0.075998
      f0      :     0.007615  f :     0.046175
      f+1     :     0.006774
      f-1     :     0.009299
      f+2     :     0.005035
      f-2     :     0.006991
      f+3     :     0.005924
      f-3     :     0.004538
 62 C s       :     2.778317  s :     2.778317
      pz      :     0.991532  p :     3.027405
      px      :     1.023597
      py      :     1.012276
      dz2     :     0.079867  d :     0.424064
      dxz     :     0.094127
      dyz     :     0.095934
      dx2y2   :     0.065093
      dxy     :     0.089042
      f0      :     0.008461  f :     0.047442
      f+1     :     0.004850
      f-1     :     0.007803
      f+2     :     0.009073
      f-2     :     0.005041
      f+3     :     0.005165
      f-3     :     0.007049
 63 C s       :     2.770149  s :     2.770149
      pz      :     0.996006  p :     3.024140
      px      :     1.025195
      py      :     1.002938
      dz2     :     0.076424  d :     0.431693
      dxz     :     0.095637
      dyz     :     0.103896
      dx2y2   :     0.084708
      dxy     :     0.071028
      f0      :     0.009265  f :     0.048824
      f+1     :     0.005257
      f-1     :     0.007303
      f+2     :     0.006264
      f-2     :     0.007906
      f+3     :     0.007250
      f-3     :     0.005577
 64 C s       :     2.773648  s :     2.773648
      pz      :     0.995757  p :     3.024305
      px      :     1.027631
      py      :     1.000917
      dz2     :     0.096015  d :     0.402626
      dxz     :     0.078054
      dyz     :     0.089237
      dx2y2   :     0.061459
      dxy     :     0.077861
      f0      :     0.008021  f :     0.045074
      f+1     :     0.005419
      f-1     :     0.008919
      f+2     :     0.008785
      f-2     :     0.005488
      f+3     :     0.005146
      f-3     :     0.003295
 65 H s       :     0.801901  s :     0.801901
      pz      :     0.019171  p :     0.067266
      px      :     0.031751
      py      :     0.016344
 66 H s       :     0.794275  s :     0.794275
      pz      :     0.028862  p :     0.070214
      px      :     0.026096
      py      :     0.015256
 67 H s       :     0.805559  s :     0.805559
      pz      :     0.020314  p :     0.071807
      px      :     0.022335
      py      :     0.029157
 68 H s       :     0.797255  s :     0.797255
      pz      :     0.013851  p :     0.063326
      px      :     0.034276
      py      :     0.015199
 69 H s       :     0.802077  s :     0.802077
      pz      :     0.015672  p :     0.061916
      px      :     0.025714
      py      :     0.020529
 70 H s       :     0.796142  s :     0.796142
      pz      :     0.022941  p :     0.066275
      px      :     0.027813
      py      :     0.015521
 71 H s       :     0.802627  s :     0.802627
      pz      :     0.018911  p :     0.066058
      px      :     0.032828
      py      :     0.014319
 72 H s       :     0.798707  s :     0.798707
      pz      :     0.023721  p :     0.063889
      px      :     0.022855
      py      :     0.017313
 73 H s       :     0.801600  s :     0.801600
      pz      :     0.017701  p :     0.066399
      px      :     0.032751
      py      :     0.015947
 74 H s       :     0.807817  s :     0.807817
      pz      :     0.016734  p :     0.073723
      px      :     0.024075
      py      :     0.032914
 75 C s       :     2.774074  s :     2.774074
      pz      :     1.040408  p :     3.030240
      px      :     0.994789
      py      :     0.995043
      dz2     :     0.054801  d :     0.432627
      dxz     :     0.085124
      dyz     :     0.074821
      dx2y2   :     0.117958
      dxy     :     0.099923
      f0      :     0.005299  f :     0.047225
      f+1     :     0.003582
      f-1     :     0.006585
      f+2     :     0.006175
      f-2     :     0.005879
      f+3     :     0.011433
      f-3     :     0.008271
 76 C s       :     2.781152  s :     2.781152
      pz      :     1.015143  p :     3.018740
      px      :     1.003932
      py      :     0.999665
      dz2     :     0.046377  d :     0.419165
      dxz     :     0.072430
      dyz     :     0.105159
      dx2y2   :     0.095263
      dxy     :     0.099936
      f0      :     0.004213  f :     0.047918
      f+1     :     0.006701
      f-1     :     0.005690
      f+2     :     0.004797
      f-2     :     0.006407
      f+3     :     0.011878
      f-3     :     0.008232
 77 C s       :     2.774801  s :     2.774801
      pz      :     1.019153  p :     3.030167
      px      :     1.007459
      py      :     1.003554
      dz2     :     0.054770  d :     0.413005
      dxz     :     0.098874
      dyz     :     0.062103
      dx2y2   :     0.103249
      dxy     :     0.094010
      f0      :     0.005589  f :     0.047490
      f+1     :     0.005727
      f-1     :     0.003938
      f+2     :     0.006757
      f-2     :     0.005496
      f+3     :     0.010276
      f-3     :     0.009707
 78 C s       :     2.783004  s :     2.783004
      pz      :     1.027643  p :     3.021630
      px      :     0.991372
      py      :     1.002615
      dz2     :     0.069147  d :     0.414241
      dxz     :     0.065145
      dyz     :     0.083617
      dx2y2   :     0.084922
      dxy     :     0.111410
      f0      :     0.005101  f :     0.044979
      f+1     :     0.005341
      f-1     :     0.004711
      f+2     :     0.005470
      f-2     :     0.006995
      f+3     :     0.007054
      f-3     :     0.010307
 79 C s       :     2.794440  s :     2.794440
      pz      :     1.026797  p :     3.024923
      px      :     0.995027
      py      :     1.003099
      dz2     :     0.086020  d :     0.386470
      dxz     :     0.057366
      dyz     :     0.062908
      dx2y2   :     0.081033
      dxy     :     0.099143
      f0      :     0.005736  f :     0.043086
      f+1     :     0.005026
      f-1     :     0.003256
      f+2     :     0.006779
      f-2     :     0.006000
      f+3     :     0.006673
      f-3     :     0.009616
 80 H s       :     0.804732  s :     0.804732
      pz      :     0.021742  p :     0.067452
      px      :     0.031381
      py      :     0.014329
 81 H s       :     0.799017  s :     0.799017
      pz      :     0.032075  p :     0.066751
      px      :     0.017380
      py      :     0.017296
 82 H s       :     0.797803  s :     0.797803
      pz      :     0.029973  p :     0.066496
      px      :     0.015669
      py      :     0.020853
 83 H s       :     0.800690  s :     0.800690
      pz      :     0.024294  p :     0.055440
      px      :     0.012211
      py      :     0.018935
 84 H s       :     0.797783  s :     0.797783
      pz      :     0.028892  p :     0.070785
      px      :     0.025182
      py      :     0.016711
 85 H s       :     0.796905  s :     0.796905
      pz      :     0.031578  p :     0.063223
      px      :     0.017533
      py      :     0.014113
 86 H s       :     0.807470  s :     0.807470
      pz      :     0.019613  p :     0.065790
      px      :     0.024050
      py      :     0.022127
 87 H s       :     0.804368  s :     0.804368
      pz      :     0.033771  p :     0.068191
      px      :     0.016192
      py      :     0.018228
 88 H s       :     0.804107  s :     0.804107
      pz      :     0.035751  p :     0.065425
      px      :     0.014697
      py      :     0.014977
 89 H s       :     0.804147  s :     0.804147
      pz      :     0.017119  p :     0.064556
      px      :     0.026353
      py      :     0.021084


                      *****************************
                      * 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      6.2113     6.0000    -0.2113     3.9528     3.6401     0.3127
  1 C      6.2471     6.0000    -0.2471     3.9674     3.6548     0.3126
  2 C      6.1703     6.0000    -0.1703     3.9822     3.6650     0.3172
  3 C      6.2028     6.0000    -0.2028     4.0186     3.7008     0.3178
  4 C      6.2301     6.0000    -0.2301     4.0160     3.6890     0.3270
  5 H      0.8878     1.0000     0.1122     0.9727     0.9215     0.0512
  6 H      0.8816     1.0000     0.1184     0.9772     0.9301     0.0471
  7 H      0.9195     1.0000     0.0805     0.9914     0.9362     0.0553
  8 H      0.8881     1.0000     0.1119     0.9699     0.9193     0.0506
  9 H      0.9133     1.0000     0.0867     1.0035     0.9490     0.0546
 10 H      0.8975     1.0000     0.1025     0.9774     0.9242     0.0531
 11 H      0.8844     1.0000     0.1156     0.9824     0.9317     0.0507
 12 H      0.8931     1.0000     0.1069     0.9849     0.9349     0.0501
 13 H      0.8811     1.0000     0.1189     0.9819     0.9300     0.0519
 14 H      0.8945     1.0000     0.1055     0.9764     0.9229     0.0535
 15 C      6.2303     6.0000    -0.2303     3.9703     3.6522     0.3181
 16 C      6.2019     6.0000    -0.2019     4.0118     3.7039     0.3080
 17 C      6.2095     6.0000    -0.2095     3.9763     3.6618     0.3145
 18 C      6.2273     6.0000    -0.2273     3.9453     3.6251     0.3201
 19 C      6.2296     6.0000    -0.2296     4.0188     3.7003     0.3186
 20 H      0.8920     1.0000     0.1080     0.9771     0.9283     0.0488
 21 H      0.8904     1.0000     0.1096     0.9776     0.9275     0.0501
 22 H      0.8956     1.0000     0.1044     0.9793     0.9294     0.0498
 23 H      0.8857     1.0000     0.1143     0.9792     0.9301     0.0491
 24 H      0.8941     1.0000     0.1059     0.9754     0.9237     0.0517
 25 H      0.8984     1.0000     0.1016     0.9859     0.9330     0.0529
 26 H      0.8971     1.0000     0.1029     0.9785     0.9276     0.0509
 27 H      0.8699     1.0000     0.1301     0.9718     0.9211     0.0506
 28 H      0.8911     1.0000     0.1089     0.9764     0.9255     0.0509
 29 H      0.8802     1.0000     0.1198     0.9833     0.9356     0.0477
 30 C      6.2082     6.0000    -0.2082     4.0068     3.6977     0.3091
 31 C      6.2275     6.0000    -0.2275     3.9905     3.6642     0.3262
 32 C      6.2442     6.0000    -0.2442     3.9956     3.6819     0.3137
 33 C      6.1976     6.0000    -0.1976     4.0099     3.6972     0.3127
 34 C      6.1683     6.0000    -0.1683     3.9790     3.6711     0.3080
 35 H      0.8967     1.0000     0.1033     0.9899     0.9408     0.0490
 36 H      0.8893     1.0000     0.1107     0.9741     0.9232     0.0509
 37 H      0.8877     1.0000     0.1123     0.9771     0.9262     0.0509
 38 H      0.9099     1.0000     0.0901     0.9971     0.9423     0.0549
 39 H      0.8826     1.0000     0.1174     0.9790     0.9307     0.0482
 40 H      0.8902     1.0000     0.1098     0.9787     0.9279     0.0508
 41 H      0.8929     1.0000     0.1071     0.9781     0.9281     0.0499
 42 H      0.8998     1.0000     0.1002     0.9815     0.9306     0.0510
 43 H      0.8913     1.0000     0.1087     0.9805     0.9320     0.0484
 44 H      0.9095     1.0000     0.0905     1.0016     0.9533     0.0483
 45 C      6.2422     6.0000    -0.2422     3.9884     3.6548     0.3336
 46 C      6.1871     6.0000    -0.1871     3.9865     3.6710     0.3154
 47 C      6.1607     6.0000    -0.1607     4.0431     3.7295     0.3136
 48 C      6.2038     6.0000    -0.2038     3.9691     3.6489     0.3203
 49 C      6.2361     6.0000    -0.2361     3.9500     3.6361     0.3139
 50 H      0.8960     1.0000     0.1040     0.9837     0.9312     0.0525
 51 H      0.8825     1.0000     0.1175     0.9750     0.9227     0.0523
 52 H      0.9384     1.0000     0.0616     0.9930     0.9384     0.0546
 53 H      0.8998     1.0000     0.1002     0.9865     0.9359     0.0505
 54 H      0.8933     1.0000     0.1067     0.9743     0.9197     0.0547
 55 H      0.8777     1.0000     0.1223     0.9848     0.9367     0.0481
 56 H      0.8835     1.0000     0.1165     0.9775     0.9273     0.0502
 57 H      0.9124     1.0000     0.0876     0.9878     0.9342     0.0536
 58 H      0.9055     1.0000     0.0945     0.9729     0.9190     0.0539
 59 H      0.8784     1.0000     0.1216     0.9821     0.9384     0.0436
 60 C      6.1838     6.0000    -0.1838     3.9708     3.6462     0.3246
 61 C      6.2541     6.0000    -0.2541     3.9912     3.6686     0.3226
 62 C      6.2344     6.0000    -0.2344     3.9540     3.6305     0.3236
 63 C      6.2189     6.0000    -0.2189     4.0054     3.6922     0.3132
 64 C      6.2069     6.0000    -0.2069     4.0154     3.7011     0.3143
 65 H      0.9033     1.0000     0.0967     0.9920     0.9394     0.0526
 66 H      0.9137     1.0000     0.0863     0.9987     0.9441     0.0546
 67 H      0.9038     1.0000     0.0962     1.0020     0.9491     0.0529
 68 H      0.8838     1.0000     0.1162     0.9750     0.9241     0.0509
 69 H      0.8821     1.0000     0.1179     0.9785     0.9263     0.0522
 70 H      0.8809     1.0000     0.1191     0.9680     0.9176     0.0503
 71 H      0.8807     1.0000     0.1193     0.9761     0.9259     0.0502
 72 H      0.8949     1.0000     0.1051     0.9744     0.9221     0.0523
 73 H      0.8930     1.0000     0.1070     0.9783     0.9272     0.0511
 74 H      0.8784     1.0000     0.1216     0.9738     0.9269     0.0469
 75 C      6.2615     6.0000    -0.2615     3.9741     3.6543     0.3199
 76 C      6.1934     6.0000    -0.1934     3.9953     3.6815     0.3138
 77 C      6.2221     6.0000    -0.2221     4.0009     3.6879     0.3130
 78 C      6.2138     6.0000    -0.2138     3.9635     3.6463     0.3172
 79 C      6.2141     6.0000    -0.2141     3.9881     3.6697     0.3184
 80 H      0.8820     1.0000     0.1180     0.9740     0.9231     0.0509
 81 H      0.8938     1.0000     0.1062     0.9692     0.9166     0.0527
 82 H      0.8910     1.0000     0.1090     0.9787     0.9288     0.0499
 83 H      0.8854     1.0000     0.1146     0.9770     0.9233     0.0537
 84 H      0.8886     1.0000     0.1114     0.9817     0.9330     0.0486
 85 H      0.8846     1.0000     0.1154     0.9803     0.9293     0.0510
 86 H      0.8952     1.0000     0.1048     0.9815     0.9300     0.0515
 87 H      0.8952     1.0000     0.1048     0.9781     0.9277     0.0504
 88 H      0.8947     1.0000     0.1053     0.9789     0.9279     0.0510
 89 H      0.8835     1.0000     0.1165     0.9809     0.9306     0.0503

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8936 B(  0-C ,  4-C ) :   0.9158 B(  0-C ,  5-H ) :   0.9375 
B(  0-C ,  6-H ) :   0.9472 B(  1-C ,  2-C ) :   0.9143 B(  1-C ,  7-H ) :   0.9445 
B(  1-C ,  8-H ) :   0.9355 B(  2-C ,  3-C ) :   0.9372 B(  2-C ,  9-H ) :   0.9334 
B(  2-C , 10-H ) :   0.9301 B(  3-C ,  4-C ) :   0.9208 B(  3-C , 11-H ) :   0.9296 
B(  3-C , 12-H ) :   0.9440 B(  4-C , 13-H ) :   0.9264 B(  4-C , 14-H ) :   0.9381 
B( 15-C , 16-C ) :   0.9095 B( 15-C , 19-C ) :   0.9124 B( 15-C , 20-H ) :   0.9437 
B( 15-C , 21-H ) :   0.9403 B( 16-C , 17-C ) :   0.9389 B( 16-C , 22-H ) :   0.9433 
B( 16-C , 23-H ) :   0.9389 B( 17-C , 18-C ) :   0.8928 B( 17-C , 24-H ) :   0.9407 
B( 17-C , 25-H ) :   0.9287 B( 18-C , 19-C ) :   0.9154 B( 18-C , 26-H ) :   0.9547 
B( 18-C , 27-H ) :   0.9253 B( 19-C , 28-H ) :   0.9426 B( 19-C , 29-H ) :   0.9395 
B( 30-C , 31-C ) :   0.9403 B( 30-C , 34-C ) :   0.9127 B( 30-C , 35-H ) :   0.9480 
B( 30-C , 36-H ) :   0.9244 B( 31-C , 32-C ) :   0.8904 B( 31-C , 37-H ) :   0.9304 
B( 31-C , 38-H ) :   0.9324 B( 32-C , 33-C ) :   0.9351 B( 32-C , 39-H ) :   0.9421 
B( 32-C , 40-H ) :   0.9474 B( 33-C , 34-C ) :   0.9111 B( 33-C , 41-H ) :   0.9343 
B( 33-C , 42-H ) :   0.9392 B( 34-C , 43-H ) :   0.9293 B( 34-C , 44-H ) :   0.9694 
B( 45-C , 46-C ) :   0.9035 B( 45-C , 49-C ) :   0.9039 B( 45-C , 50-H ) :   0.9349 
B( 45-C , 51-H ) :   0.9356 B( 46-C , 47-C ) :   0.9371 B( 46-C , 52-H ) :   0.9356 
B( 46-C , 53-H ) :   0.9488 B( 47-C , 48-C ) :   0.9280 B( 47-C , 54-H ) :   0.9207 
B( 47-C , 55-H ) :   0.9358 B( 48-C , 49-C ) :   0.8905 B( 48-C , 56-H ) :   0.9321 
B( 48-C , 57-H ) :   0.9392 B( 49-C , 58-H ) :   0.9408 B( 49-C , 59-H ) :   0.9569 
B( 60-C , 61-C ) :   0.9142 B( 60-C , 64-C ) :   0.9041 B( 60-C , 65-H ) :   0.9294 
B( 60-C , 66-H ) :   0.9535 B( 61-C , 62-C ) :   0.9016 B( 61-C , 67-H ) :   0.9428 
B( 61-C , 68-H ) :   0.9297 B( 62-C , 63-C ) :   0.9123 B( 62-C , 69-H ) :   0.9353 
B( 62-C , 70-H ) :   0.9413 B( 63-C , 64-C ) :   0.9385 B( 63-C , 71-H ) :   0.9389 
B( 63-C , 72-H ) :   0.9445 B( 64-C , 73-H ) :   0.9401 B( 64-C , 74-H ) :   0.9412 
B( 75-C , 76-C ) :   0.9136 B( 75-C , 79-C ) :   0.9118 B( 75-C , 80-H ) :   0.9329 
B( 75-C , 81-H ) :   0.9454 B( 76-C , 77-C ) :   0.9305 B( 76-C , 82-H ) :   0.9500 
B( 76-C , 83-H ) :   0.9203 B( 77-C , 78-C ) :   0.9071 B( 77-C , 84-H ) :   0.9478 
B( 77-C , 85-H ) :   0.9287 B( 78-C , 79-C ) :   0.9149 B( 78-C , 86-H ) :   0.9400 
B( 78-C , 87-H ) :   0.9385 B( 79-C , 88-H ) :   0.9407 B( 79-C , 89-H ) :   0.9330 



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

Total time                : 1833.727 sec
Integral trafo            :   18.152 sec (  1.0%)
FC preparation            :   40.060 sec (  2.2%)
I/O of integrals          :    0.571 sec (  0.0%)
K(i,j) Operators          :   99.849 sec (  5.4%)
T(i,j) pair energies      :    8.905 sec (  0.5%)
V-calculation             :    0.123 sec (  0.0%)
V**(-1/2)                 :    0.859 sec (  0.0%)
Gamma(ia|P)               :   91.982 sec (  5.0%)
Gamma-Trafo               :    6.761 sec (  0.4%)
D(virtual)                :    2.736 sec (  0.1%)
D(internal)               :  262.089 sec ( 14.3%)
W(virtual)                :    5.471 sec (  0.3%)
W(internal)               :  586.875 sec ( 32.0%)
L(virtual)                :   93.386 sec (  5.1%)
L(internal)               :    3.339 sec (  0.2%)
G(D)                      :   23.835 sec (  1.3%)
G(Z)                      :   24.873 sec (  1.4%)
Z-Vector Solution         :   60.833 sec (  3.3%)
3-Index Derivative        :  127.250 sec (  6.9%)
2-Index Derivative        :    1.212 sec (  0.1%)
Separable Gradient (RIJ)  :   25.703 sec (  1.4%)
Separable Gradient (COSX) :  194.142 sec ( 10.6%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.238451242 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.03279395   0.03876957  -0.01693902
  1:  -0.01295282   0.00777972  -0.02396898
  2:  -0.00202938   0.02914684   0.01205021
  3:   0.00161166  -0.03521549  -0.00946038
  4:  -0.02265432   0.00351861  -0.00200320
  5:   0.01560079  -0.00090541   0.00275458
  6:   0.04059854  -0.02800552  -0.00743070
  7:   0.03746114  -0.00752152   0.00061228
  8:  -0.00877613   0.00449392  -0.00685403
  9:  -0.02192128  -0.00412919  -0.00038281
 10:   0.01616487  -0.01147621   0.01205011
 11:  -0.00492887   0.00467348   0.00090114
 12:  -0.00866637  -0.00627915   0.00397427
 13:  -0.01359422   0.01328107   0.01059766
 14:   0.01256446  -0.01223436   0.01991559
 15:  -0.00712569   0.00330311   0.02671246
 16:  -0.01118279  -0.00069888  -0.02118784
 17:  -0.00336127   0.02123938   0.02032418
 18:  -0.03953921   0.01697780  -0.02345910
 19:   0.04181152  -0.04140392   0.01943423
 20:   0.02266952   0.02289055  -0.02083898
 21:  -0.00982048  -0.01148431   0.00067742
 22:   0.00043040  -0.00988930   0.00992044
 23:   0.01378279  -0.01048904  -0.01360415
 24:   0.02634192   0.00554812  -0.00048431
 25:  -0.00240324  -0.02448438   0.00599610
 26:  -0.02700543   0.00593703   0.01573964
 27:   0.00310129  -0.01134313  -0.01110334
 28:  -0.00139425   0.00806867   0.00636542
 29:  -0.00683226   0.02525274  -0.01491857
 30:   0.00807010  -0.03986909  -0.00796676
 31:  -0.00201801  -0.01308674  -0.02410225
 32:  -0.03193018   0.02431664  -0.00134594
 33:  -0.00353800   0.01085949   0.02586303
 34:   0.02452966  -0.03505879   0.00108103
 35:  -0.03174366   0.03452362   0.01045505
 36:   0.00504934   0.00979183  -0.01093597
 37:   0.00773816   0.00161707  -0.01568686
 38:  -0.00282364  -0.01196513   0.01105998
 39:  -0.01235669  -0.03582958  -0.00208809
 40:   0.00121248   0.01968323  -0.01343590
 41:   0.01122999  -0.00102961  -0.00290108
 42:   0.00633896  -0.00878551   0.01395638
 43:   0.00194105  -0.00580041   0.01542888
 44:   0.01871214   0.05029408   0.00048954
 45:  -0.01042267   0.02118692   0.01010243
 46:   0.06119728  -0.03379030  -0.00612211
 47:   0.03766223   0.02802079  -0.03918531
 48:   0.01377257  -0.01113323   0.01187788
 49:  -0.04079191  -0.02780555  -0.12908768
 50:   0.01006510  -0.00700254  -0.01448849
 51:  -0.01326155  -0.00204827   0.02511146
 52:  -0.01475898   0.01093586  -0.02495544
 53:  -0.02763606  -0.00552217   0.04536089
 54:  -0.01293539   0.00409301   0.03111824
 55:  -0.01408702   0.00498030  -0.00251942
 56:  -0.01658293   0.00598037  -0.00443845
 57:  -0.02185464   0.00949977  -0.00343419
 58:  -0.00600622   0.00886029   0.00637962
 59:   0.05763733  -0.00561410   0.09423226
 60:  -0.01748704   0.02860978  -0.01235469
 61:   0.02060882   0.01817228   0.01630366
 62:  -0.00131701  -0.01693595   0.01424734
 63:   0.01626358   0.01379553   0.02039227
 64:  -0.02092155  -0.04246158  -0.00970797
 65:  -0.00380167  -0.00980191   0.01122934
 66:   0.00615470  -0.00760104  -0.00077725
 67:  -0.01224710  -0.00719106  -0.01250114
 68:  -0.00692151   0.00025602   0.00214851
 69:   0.01263823   0.00161406  -0.01399348
 70:   0.00041921  -0.00892700   0.00220865
 71:  -0.00741421   0.00474919  -0.01086031
 72:  -0.00160826   0.00287368  -0.00438105
 73:  -0.00357230   0.00139618  -0.00336583
 74:   0.02114969   0.02645877   0.00623021
 75:  -0.02885376   0.00660077   0.02949930
 76:  -0.00492512  -0.01659618  -0.03758416
 77:  -0.01455292   0.01595356  -0.02045660
 78:  -0.02533653   0.01390452   0.01234565
 79:   0.01789561  -0.02434285  -0.00556146
 80:   0.00724837   0.00020997  -0.02182050
 81:   0.00247828   0.00334589   0.00973399
 82:   0.00512298  -0.01039959  -0.00255333
 83:   0.01178753   0.01970464   0.02656486
 84:   0.02156364  -0.00791467   0.00964005
 85:   0.00017208  -0.01592774   0.01206176
 86:  -0.00190061   0.00451851  -0.00037842
 87:   0.00242960   0.00244925  -0.01214695
 88:  -0.00503808   0.00394395  -0.00274207
 89:   0.01262980   0.00452394   0.00354915

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.331853
-----------------------------------

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

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.238451242454
-------------------------   --------------------


                            ***************************************
                            *     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  = (34.186402, 37.387503 23.170290)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.05975       0.15736      -0.02123
Nuclear contribution   :     -0.11247      -0.24100      -0.04820
                        -----------------------------------------
Total Dipole Moment    :     -0.05271      -0.08364      -0.06943
                        -----------------------------------------
Magnitude (a.u.)       :      0.12081
Magnitude (Debye)      :      0.30708



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003542     0.002263     0.001756 
Rotational constants in MHz :   106.171605    67.839131    52.638747 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.051260    -0.104661     0.031846 
x,y,z [Debye]:    -0.130293    -0.266027     0.080946 

 

                         *** 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  = (34.186402, 37.387503 23.170290)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.05875       0.15768      -0.02095
Nuclear contribution   :     -0.11247      -0.24100      -0.04820
                        -----------------------------------------
Total Dipole Moment    :     -0.05371      -0.08332      -0.06915
                        -----------------------------------------
Magnitude (a.u.)       :      0.12087
Magnitude (Debye)      :      0.30722



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003542     0.002263     0.001756 
Rotational constants in MHz :   106.171605    67.839131    52.638747 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.052249    -0.104328     0.031542 
x,y,z [Debye]:    -0.132807    -0.265181     0.080173 

 

                           *** 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  = (34.186402, 37.387503 23.170290)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.06615       0.16468      -0.00357
Nuclear contribution   :     -0.11247      -0.24100      -0.04820
                        -----------------------------------------
Total Dipole Moment    :     -0.04631      -0.07633      -0.05177
                        -----------------------------------------
Magnitude (a.u.)       :      0.10320
Magnitude (Debye)      :      0.26232



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003542     0.002263     0.001756 
Rotational constants in MHz :   106.171605    67.839131    52.638747 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.046596    -0.085266     0.034775 
x,y,z [Debye]:    -0.118437    -0.216730     0.088390 

 

Timings for individual modules:

Sum of individual times         ...     2098.802 sec (=  34.980 min)
GTO integral calculation        ...        5.780 sec (=   0.096 min)   0.3 %
SCF iterations                  ...      255.657 sec (=   4.261 min)  12.2 %
MP2 module                      ...     1837.365 sec (=  30.623 min)  87.5 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 35 minutes 5 seconds 322 msec
