
                                 *****************
                                 * 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  15.73  19.95  15.71  #1
| 14>   C  15.85  18.49  16.08  #2
| 15>   C  17.09  18.36  16.98  #3
| 16>   C  17.9  19.64  16.78  #4
| 17>   C  17.13  20.53  15.78  #5
| 18>   H  15.14  20.55  16.4  #6
| 19>   H  15.15  20.1  14.78  #7
| 20>   H  16  17.95  15.11  #8
| 21>   H  14.9  18.15  16.48  #9
| 22>   H  17.56  17.4  16.69  #10
| 23>   H  16.91  18.23  18.01  #11
| 24>   H  18.96  19.47  16.56  #12
| 25>   H  17.88  20.13  17.71  #13
| 26>   H  17.46  20.6  14.78  #14
| 27>   H  17.08  21.54  16.11  #15
| 28>   C  17.6  14.22  13.77  #16
| 29>   C  17.34  14.28  15.26  #17
| 30>   C  15.82  14.15  15.49  #18
| 31>   C  15.15  13.95  14  #19
| 32>   C  16.27  14.49  13.03  #20
| 33>   H  18.01  13.28  13.41  #21
| 34>   H  18.37  14.89  13.45  #22
| 35>   H  17.46  15.32  15.65  #23
| 36>   H  17.97  13.68  15.95  #24
| 37>   H  15.37  15.01  15.93  #25
| 38>   H  15.7  13.38  16.17  #26
| 39>   H  14.37  14.68  13.92  #27
| 40>   H  14.73  12.94  13.76  #28
| 41>   H  16.14  15.54  12.7  #29
| 42>   H  16.19  13.88  12.16  #30
| 43>   C  21.55  13.71  17.64  #31
| 44>   C  20.14  13.12  17.7  #32
| 45>   C  19.23  14.03  18.56  #33
| 46>   C  20.12  15.1  19.19  #34
| 47>   C  21.4  15.09  18.33  #35
| 48>   H  21.8  13.78  16.56  #36
| 49>   H  22.31  13.02  18.15  #37
| 50>   H  20.22  12.13  18.16  #38
| 51>   H  19.84  13.07  16.67  #39
| 52>   H  18.76  13.54  19.42  #40
| 53>   H  18.51  14.4  17.91  #41
| 54>   H  20.33  14.83  20.27  #42
| 55>   H  19.69  16.09  19.18  #43
| 56>   H  22.32  15.23  18.89  #44
| 57>   H  21.32  15.88  17.51  #45
| 58>   C  12.42  19.14  14.14  #46
| 59>   C  11.01  19.49  13.69  #47
| 60>   C  10.34  18.12  13.35  #48
| 61>   C  11.44  17.01  13.4  #49
| 62>   C  12.75  17.72  13.76  #50
| 63>   H  12.61  19.4  15.14  #51
| 64>   H  13.08  19.79  13.54  #52
| 65>   H  10.93  20.01  12.71  #53
| 66>   H  10.41  20.08  14.37  #54
| 67>   H  9.76  18.16  12.38  #55
| 68>   H  9.44  17.84  14.01  #56
| 69>   H  11.51  16.51  12.44  #57
| 70>   H  11.17  16.31  14.21  #58
| 71>   H  13.31  17.6  12.8  #59
| 72>   H  13.27  17.14  14.52  #60
| 73>   C  12.64  16.32  17.22  #61
| 74>   C  11.41  17.25  17.15  #62
| 75>   C  10.43  16.73  18.23  #63
| 76>   C  10.62  15.2  18.22  #64
| 77>   C  12.14  15.01  17.93  #65
| 78>   H  13.43  16.81  17.84  #66
| 79>   H  13.03  16.06  16.25  #67
| 80>   H  10.89  17.36  16.2  #68
| 81>   H  11.76  18.32  17.5  #69
| 82>   H  9.44  16.98  17.89  #70
| 83>   H  10.51  17.16  19.22  #71
| 84>   H  10.04  14.68  17.43  #72
| 85>   H  10.3  14.76  19.2  #73
| 86>   H  12.2  14.22  17.19  #74
| 87>   H  12.72  14.85  18.82  #75
| 88>   C  17.84  18.93  9.51  #76
| 89>   C  16.3  18.65  9.71  #77
| 90>   C  16.17  18.55  11.29  #78
| 91>   C  17.57  18.63  11.9  #79
| 92>   C  18.62  19.02  10.84  #80
| 93>   H  17.91  19.88  9.06  #81
| 94>   H  18.3  18.21  8.88  #82
| 95>   H  15.99  17.76  9.23  #83
| 96>   H  15.67  19.48  9.34  #84
| 97>   H  15.61  17.7  11.53  #85
| 98>   H  15.54  19.33  11.63  #86
| 99>   H  17.88  17.74  12.39  #87
|100>   H  17.38  19.4  12.65  #88
|101>   H  19.44  18.38  10.97  #89
|102>   H  18.87  20.07  11.04  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     15.730000   19.950000   15.710000
  C     15.850000   18.490000   16.080000
  C     17.090000   18.360000   16.980000
  C     17.900000   19.640000   16.780000
  C     17.130000   20.530000   15.780000
  H     15.140000   20.550000   16.400000
  H     15.150000   20.100000   14.780000
  H     16.000000   17.950000   15.110000
  H     14.900000   18.150000   16.480000
  H     17.560000   17.400000   16.690000
  H     16.910000   18.230000   18.010000
  H     18.960000   19.470000   16.560000
  H     17.880000   20.130000   17.710000
  H     17.460000   20.600000   14.780000
  H     17.080000   21.540000   16.110000
  C     17.600000   14.220000   13.770000
  C     17.340000   14.280000   15.260000
  C     15.820000   14.150000   15.490000
  C     15.150000   13.950000   14.000000
  C     16.270000   14.490000   13.030000
  H     18.010000   13.280000   13.410000
  H     18.370000   14.890000   13.450000
  H     17.460000   15.320000   15.650000
  H     17.970000   13.680000   15.950000
  H     15.370000   15.010000   15.930000
  H     15.700000   13.380000   16.170000
  H     14.370000   14.680000   13.920000
  H     14.730000   12.940000   13.760000
  H     16.140000   15.540000   12.700000
  H     16.190000   13.880000   12.160000
  C     21.550000   13.710000   17.640000
  C     20.140000   13.120000   17.700000
  C     19.230000   14.030000   18.560000
  C     20.120000   15.100000   19.190000
  C     21.400000   15.090000   18.330000
  H     21.800000   13.780000   16.560000
  H     22.310000   13.020000   18.150000
  H     20.220000   12.130000   18.160000
  H     19.840000   13.070000   16.670000
  H     18.760000   13.540000   19.420000
  H     18.510000   14.400000   17.910000
  H     20.330000   14.830000   20.270000
  H     19.690000   16.090000   19.180000
  H     22.320000   15.230000   18.890000
  H     21.320000   15.880000   17.510000
  C     12.420000   19.140000   14.140000
  C     11.010000   19.490000   13.690000
  C     10.340000   18.120000   13.350000
  C     11.440000   17.010000   13.400000
  C     12.750000   17.720000   13.760000
  H     12.610000   19.400000   15.140000
  H     13.080000   19.790000   13.540000
  H     10.930000   20.010000   12.710000
  H     10.410000   20.080000   14.370000
  H      9.760000   18.160000   12.380000
  H      9.440000   17.840000   14.010000
  H     11.510000   16.510000   12.440000
  H     11.170000   16.310000   14.210000
  H     13.310000   17.600000   12.800000
  H     13.270000   17.140000   14.520000
  C     12.640000   16.320000   17.220000
  C     11.410000   17.250000   17.150000
  C     10.430000   16.730000   18.230000
  C     10.620000   15.200000   18.220000
  C     12.140000   15.010000   17.930000
  H     13.430000   16.810000   17.840000
  H     13.030000   16.060000   16.250000
  H     10.890000   17.360000   16.200000
  H     11.760000   18.320000   17.500000
  H      9.440000   16.980000   17.890000
  H     10.510000   17.160000   19.220000
  H     10.040000   14.680000   17.430000
  H     10.300000   14.760000   19.200000
  H     12.200000   14.220000   17.190000
  H     12.720000   14.850000   18.820000
  C     17.840000   18.930000    9.510000
  C     16.300000   18.650000    9.710000
  C     16.170000   18.550000   11.290000
  C     17.570000   18.630000   11.900000
  C     18.620000   19.020000   10.840000
  H     17.910000   19.880000    9.060000
  H     18.300000   18.210000    8.880000
  H     15.990000   17.760000    9.230000
  H     15.670000   19.480000    9.340000
  H     15.610000   17.700000   11.530000
  H     15.540000   19.330000   11.630000
  H     17.880000   17.740000   12.390000
  H     17.380000   19.400000   12.650000
  H     19.440000   18.380000   10.970000
  H     18.870000   20.070000   11.040000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   29.725392   37.700036   29.687598
   1 C     6.0000    0    12.011   29.952159   34.941036   30.386796
   2 C     6.0000    0    12.011   32.295420   34.695372   32.087550
   3 C     6.0000    0    12.011   33.826098   37.114221   31.709605
   4 C     6.0000    0    12.011   32.371009   38.796078   29.819878
   5 H     1.0000    0     1.008   28.610454   38.833872   30.991509
   6 H     1.0000    0     1.008   28.629351   37.983495   27.930152
   7 H     1.0000    0     1.008   30.235618   33.920584   28.553762
   8 H     1.0000    0     1.008   28.156919   34.298529   31.142687
   9 H     1.0000    0     1.008   33.183591   32.881235   31.539529
  10 H     1.0000    0     1.008   31.955269   34.449707   34.033968
  11 H     1.0000    0     1.008   35.829207   36.792968   31.293865
  12 H     1.0000    0     1.008   33.788303   38.040187   33.467050
  13 H     1.0000    0     1.008   32.994618   38.928358   27.930152
  14 H     1.0000    0     1.008   32.276522   40.704701   30.443488
  15 C     6.0000    0    12.011   33.259180   26.871906   26.021529
  16 C     6.0000    0    12.011   32.767851   26.985289   28.837221
  17 C     6.0000    0    12.011   29.895467   26.739625   29.271858
  18 C     6.0000    0    12.011   28.629351   26.361680   26.456166
  19 C     6.0000    0    12.011   30.745844   27.382132   24.623132
  20 H     1.0000    0     1.008   34.033968   25.095563   25.341227
  21 H     1.0000    0     1.008   34.714269   28.138022   25.416817
  22 H     1.0000    0     1.008   32.994618   28.950604   29.574214
  23 H     1.0000    0     1.008   33.958379   25.851454   30.141132
  24 H     1.0000    0     1.008   29.045091   28.364789   30.103337
  25 H     1.0000    0     1.008   29.668700   25.284536   30.556872
  26 H     1.0000    0     1.008   27.155365   27.741180   26.304988
  27 H     1.0000    0     1.008   27.835666   24.453056   26.002632
  28 H     1.0000    0     1.008   30.500180   29.366344   23.999522
  29 H     1.0000    0     1.008   30.594666   26.229399   22.979070
  30 C     6.0000    0    12.011   40.723598   25.908145   33.334769
  31 C     6.0000    0    12.011   38.059084   24.793207   33.448153
  32 C     6.0000    0    12.011   36.339434   26.512858   35.073317
  33 C     6.0000    0    12.011   38.021290   28.534865   36.263845
  34 C     6.0000    0    12.011   40.440139   28.515967   34.638680
  35 H     1.0000    0     1.008   41.196030   26.040426   31.293865
  36 H     1.0000    0     1.008   42.159790   24.604234   34.298529
  37 H     1.0000    0     1.008   38.210262   22.922378   34.317427
  38 H     1.0000    0     1.008   37.492166   24.698721   31.501735
  39 H     1.0000    0     1.008   35.451262   25.586892   36.698482
  40 H     1.0000    0     1.008   34.978831   27.212056   33.844995
  41 H     1.0000    0     1.008   38.418132   28.024639   38.304749
  42 H     1.0000    0     1.008   37.208708   30.405693   36.244947
  43 H     1.0000    0     1.008   42.178687   28.780529   35.696927
  44 H     1.0000    0     1.008   40.288961   30.008851   33.089105
  45 C     6.0000    0    12.011   23.470399   36.169358   26.720728
  46 C     6.0000    0    12.011   20.805885   36.830762   25.870351
  47 C     6.0000    0    12.011   19.539768   34.241838   25.227844
  48 C     6.0000    0    12.011   21.618467   32.144242   25.322330
  49 C     6.0000    0    12.011   24.094008   33.485947   26.002632
  50 H     1.0000    0     1.008   23.829447   36.660687   28.610454
  51 H     1.0000    0     1.008   24.717618   37.397680   25.586892
  52 H     1.0000    0     1.008   20.654707   37.813420   24.018419
  53 H     1.0000    0     1.008   19.672049   37.945701   27.155365
  54 H     1.0000    0     1.008   18.443727   34.317427   23.394810
  55 H     1.0000    0     1.008   17.839015   33.712714   26.475063
  56 H     1.0000    0     1.008   21.750748   31.199378   23.508193
  57 H     1.0000    0     1.008   21.108241   30.821433   26.853008
  58 H     1.0000    0     1.008   25.152255   33.259180   24.188495
  59 H     1.0000    0     1.008   25.076666   32.389906   27.438823
  60 C     6.0000    0    12.011   23.886138   30.840331   32.541084
  61 C     6.0000    0    12.011   21.561775   32.597776   32.408803
  62 C     6.0000    0    12.011   19.709844   31.615118   34.449707
  63 C     6.0000    0    12.011   20.068892   28.723837   34.430810
  64 C     6.0000    0    12.011   22.941275   28.364789   33.882790
  65 H     1.0000    0     1.008   25.379022   31.766296   33.712714
  66 H     1.0000    0     1.008   24.623132   30.349002   30.708050
  67 H     1.0000    0     1.008   20.579118   32.805646   30.613563
  68 H     1.0000    0     1.008   22.223179   34.619783   33.070207
  69 H     1.0000    0     1.008   17.839015   32.087550   33.807201
  70 H     1.0000    0     1.008   19.861022   32.427700   36.320536
  71 H     1.0000    0     1.008   18.972850   27.741180   32.937927
  72 H     1.0000    0     1.008   19.464179   27.892358   36.282742
  73 H     1.0000    0     1.008   23.054659   26.871906   32.484392
  74 H     1.0000    0     1.008   24.037316   28.062433   35.564646
  75 C     6.0000    0    12.011   33.712714   35.772516   17.971296
  76 C     6.0000    0    12.011   30.802536   35.243392   18.349241
  77 C     6.0000    0    12.011   30.556872   35.054420   21.335008
  78 C     6.0000    0    12.011   33.202488   35.205598   22.487741
  79 C     6.0000    0    12.011   35.186701   35.942591   20.484631
  80 H     1.0000    0     1.008   33.844995   37.567756   17.120919
  81 H     1.0000    0     1.008   34.581988   34.411913   16.780768
  82 H     1.0000    0     1.008   30.216721   33.561536   17.442172
  83 H     1.0000    0     1.008   29.612009   36.811865   17.650042
  84 H     1.0000    0     1.008   29.498625   33.448153   21.788542
  85 H     1.0000    0     1.008   29.366344   36.528406   21.977515
  86 H     1.0000    0     1.008   33.788303   33.523742   23.413707
  87 H     1.0000    0     1.008   32.843440   36.660687   23.905036
  88 H     1.0000    0     1.008   36.736276   34.733166   20.730296
  89 H     1.0000    0     1.008   35.659132   37.926804   20.862577

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.510926867853     0.00000000     0.00000000
 C      2   1   0     1.537693077308   106.80206983     0.00000000
 C      3   2   1     1.527907065237   106.26410175   343.33929498
 C      1   2   3     1.517003625572   106.54989755    26.50068438
 H      1   2   3     1.088209538646   114.87045209   270.58467997
 H      1   2   3     1.106254943492   112.24259572   157.20559754
 H      2   1   3     1.120267825120   105.33008426   241.92669037
 H      2   1   3     1.085403150908   108.86997424   127.95300896
 H      3   2   1     1.107519751517   105.20296879   217.65672519
 H      3   2   1     1.053660286810   116.41181943   104.62305789
 H      4   3   2     1.095855829934   114.14894543   230.17119358
 H      4   3   2     1.051380045464   105.34110197   114.83863368
 H      5   1   2     1.055367234663   105.67657359   102.15491841
 H      5   1   2     1.063719887940   109.50930070   213.87938834
 C      8   2   1     4.274166585429   137.92254542   158.18166411
 C     16   8   2     1.513704066190    65.95262891    14.69548113
 C     17  16   8     1.542789681065   108.21797166    75.67510111
 C     18  17  16     1.645904006921   106.04175239     1.88999040
 C     16   8   2     1.545768417325    71.06865575   135.99205549
 H     16   8   2     1.086876257906   178.87832073   202.77184947
 H     16   8   2     1.069672847183    79.43465398   253.27450424
 H     17  16   8     1.117183959785   111.22768629   329.58316391
 H     17  16   8     1.110405331399   119.52436924   209.74440363
 H     18  17  16     1.065692263273   114.17820692   243.77822187
 H     18  17  16     1.034263022640   105.96560561   127.15766240
 H     19  18  17     1.071307612220   106.33077494   231.74256651
 H     19  18  17     1.119866063420   117.14691449   109.64203421
 H     20  16   8     1.108286966449   114.13908552    41.68242117
 H     20  16   8     1.065551500398   110.82250675   162.40981225
 C     24  17  16     3.958964511081   140.73408157    77.80287671
 C     31  24  17     1.529640480636    34.94246775   161.84116516
 C     32  31  24     1.547837200742   109.69181750   271.46518801
 C     33  32  31     1.527710705598   107.36125449   352.79397474
 C     34  33  32     1.542108945568   104.42039958    18.62404250
 H     31  24  17     1.110765501805    77.81595346   304.13271840
 H     31  24  17     1.146211149832   141.71700417   199.23875527
 H     32  31  24     1.094577544078   107.33592574   152.03420715
 H     32  31  24     1.073964617667   103.75841761    32.84213175
 H     33  32  31     1.095718942065   115.17314487   237.69856658
 H     33  32  31     1.038171469460   105.62840500   115.22958860
 H     34  33  32     1.132872455310   109.52388364   258.40161264
 H     34  33  32     1.079397980358   113.98433417   137.89656220
 H     35  34  33     1.086093918591   114.50152610   218.14218916
 H     35  34  33     1.141446450781   109.75301716    93.99478221
 C      7   1   2     2.963798238747   128.35614250    54.46454897
 C     46   7   1     1.520887898565   147.49112040   125.16096728
 C     47  46   7     1.562497999999   105.07855390   167.47954917
 C     48  47  46     1.563521665984   108.29052924   351.50372904
 C     46   7   1     1.506552355546    99.09097727   279.56372928
 H     46   7   1     1.050571273165    63.10902676    33.85452531
 H     46   7   1     1.103675676999    51.37657720   175.43056810
 H     47  46   7     1.112294924919   115.78232190    57.26012210
 H     47  46   7     1.081896483033   116.97985150   292.60841289
 H     48  47  46     1.130884609498   112.05835556   224.36953732
 H     48  47  46     1.150651989091   115.08365438   116.42216929
 H     49  48  47     1.084665847162   110.14274617   238.85609408
 H     49  48  47     1.104083330188   107.54887288   116.68096936
 H     50  46   7     1.117855088999   115.31067026   290.23728711
 H     50  46   7     1.088301428833   115.52095890    56.92011726
 C     60  50  46     2.891245406395   134.36119147    60.55249045
 C     61  60  50     1.543599689039    87.73090293   351.11465242
 C     62  61  60     1.548289378637   105.68708680   158.53637373
 C     63  62  61     1.541784680168   104.52257816   325.01553091
 C     64  63  62     1.559038165024   104.02191555    35.28241797
 H     61  60  50     1.117407714310   103.87068399   242.17688125
 H     61  60  50     1.077311468425    31.65034292   135.59288039
 H     62  61  60     1.088577052854   118.75705876    34.66384572
 H     62  61  60     1.178940202046   107.26484129   271.98830965
 H     63  62  61     1.076197007987   106.49122616   208.59489361
 H     63  62  61     1.082312339392   117.24714278    91.01738870
 H     64  63  62     1.109459327781   113.91048281   277.14144130
 H     64  63  62     1.120892501536   110.40730604   156.96748504
 H     65  64  63     1.084112540284   105.64854182   224.26494519
 H     65  64  63     1.074290463515   112.98068103    97.35599129
 C     29  20  16     4.955623068798   143.08488614    69.21765590
 C     76  29  20     1.577973383806    57.46869925   131.96003142
 C     77  76  29     1.588489848882   102.53918721    43.73360206
 C     78  77  76     1.529215485143   108.57516834   354.70924545
 C     79  78  77     1.542141368358   111.24672927     9.73219442
 H     76  29  20     1.053517916317   156.14957847   183.32504821
 H     76  29  20     1.061555462517    93.82461407    17.97926204
 H     77  76  29     1.057638879769   112.20043332   283.39665314
 H     77  76  29     1.105757658802   112.36047566   161.17646271
 H     78  77  76     1.045801128322   108.85968468   227.36143819
 H     78  77  76     1.058725649071   108.76839153   117.08766624
 H     79  78  77     1.062214667570   114.03920591   245.57734219
 H     79  78  77     1.091558518816    98.72122319   130.21569963
 H     80  79  78     1.048284312579   107.03525402   225.23859528
 H     80  79  78     1.097724920005   105.76733222   105.03938101

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.855237988626     0.00000000     0.00000000
 C      2   1   0     2.905818794138   106.80206983     0.00000000
 C      3   2   1     2.887325911381   106.26410175   343.33929498
 C      1   2   3     2.866721396498   106.54989755    26.50068438
 H      1   2   3     2.056418004362   114.87045209   270.58467997
 H      1   2   3     2.090518877496   112.24259572   157.20559754
 H      2   1   3     2.116999386121   105.33008426   241.92669037
 H      2   1   3     2.051114700110   108.86997424   127.95300896
 H      3   2   1     2.092909018275   105.20296879   217.65672519
 H      3   2   1     1.991129380259   116.41181943   104.62305789
 H      4   3   2     2.070867400836   114.14894543   230.17119358
 H      4   3   2     1.986820348597   105.34110197   114.83863368
 H      5   1   2     1.994355044227   105.67657359   102.15491841
 H      5   1   2     2.010139271413   109.50930070   213.87938834
 C      8   2   1     8.077004297219   137.92254542   158.18166411
 C     16   8   2     2.860486132902    65.95262891    14.69548113
 C     17  16   8     2.915449979452   108.21797166    75.67510111
 C     18  17  16     3.110307815805   106.04175239     1.88999040
 C     16   8   2     2.921078975209    71.06865575   135.99205549
 H     16   8   2     2.053898468904   178.87832073   202.77184947
 H     16   8   2     2.021388734067    79.43465398   253.27450424
 H     17  16   8     2.111171725203   111.22768629   329.58316391
 H     17  16   8     2.098361973991   119.52436924   209.74440363
 H     18  17  16     2.013866520625   114.17820692   243.77822187
 H     18  17  16     1.954473863231   105.96560561   127.15766240
 H     19  18  17     2.024477992280   106.33077494   231.74256651
 H     19  18  17     2.116240166536   117.14691449   109.64203421
 H     20  16   8     2.094358844382   114.13908552    41.68242117
 H     20  16   8     2.013600517341   110.82250675   162.40981225
 C     24  17  16     7.481358699857   140.73408157    77.80287671
 C     31  24  17     2.890601591762    34.94246775   161.84116516
 C     32  31  24     2.924988409297   109.69181750   271.46518801
 C     33  32  31     2.886954845441   107.36125449   352.79397474
 C     34  33  32     2.914163575793   104.42039958    18.62404250
 H     31  24  17     2.099042597419    77.81595346   304.13271840
 H     31  24  17     2.166025164830   141.71700417   199.23875527
 H     32  31  24     2.068451790648   107.33592574   152.03420715
 H     32  31  24     2.029499004912   103.75841761    32.84213175
 H     33  32  31     2.070608720253   115.17314487   237.69856658
 H     33  32  31     1.961859757329   105.62840500   115.22958860
 H     34  33  32     2.140818685199   109.52388364   258.40161264
 H     34  33  32     2.039766572384   113.98433417   137.89656220
 H     35  34  33     2.052420061854   114.50152610   218.14218916
 H     35  34  33     2.157021188512   109.75301716    93.99478221
 C      7   1   2     5.600766987430   128.35614250    54.46454897
 C     46   7   1     2.874061608682   147.49112040   125.16096728
 C     47  46   7     2.952693304797   105.07855390   167.47954917
 C     48  47  46     2.954627753161   108.29052924   351.50372904
 C     46   7   1     2.846971358395    99.09097727   279.56372928
 H     46   7   1     1.985291990447    63.10902676    33.85452531
 H     46   7   1     2.085644770199    51.37657720   175.43056810
 H     47  46   7     2.101932788247   115.78232190    57.26012210
 H     47  46   7     2.044488058186   116.97985150   292.60841289
 H     48  47  46     2.137062201018   112.05835556   224.36953732
 H     48  47  46     2.174417134834   115.08365438   116.42216929
 H     49  48  47     2.049721397954   110.14274617   238.85609408
 H     49  48  47     2.086415123084   107.54887288   116.68096936
 H     50  46   7     2.112439975617   115.31067026   290.23728711
 H     50  46   7     2.056591651650   115.52095890    56.92011726
 C     60  50  46     5.463662004044   134.36119147    60.55249045
 C     61  60  50     2.916980672689    87.73090293   351.11465242
 C     62  61  60     2.925842901683   105.68708680   158.53637373
 C     63  62  61     2.913550802992   104.52257816   325.01553091
 C     64  63  62     2.946155164226   104.02191555    35.28241797
 H     61  60  50     2.111594559977   103.87068399   242.17688125
 H     61  60  50     2.035823636256    31.65034292   135.59288039
 H     62  61  60     2.057112505565   118.75705876    34.66384572
 H     62  61  60     2.227874110137   107.26484129   271.98830965
 H     63  62  61     2.033717611241   106.49122616   208.59489361
 H     63  62  61     2.045273912814   117.24714278    91.01738870
 H     64  63  62     2.096574286230   113.91048281   277.14144130
 H     64  63  62     2.118179853469   110.40730604   156.96748504
 H     65  64  63     2.048675799486   105.64854182   224.26494519
 H     65  64  63     2.030114764327   112.98068103    97.35599129
 C     29  20  16     9.364770422970   143.08488614    69.21765590
 C     76  29  20     2.981937542010    57.46869925   131.96003142
 C     77  76  29     3.001810780900   102.53918721    43.73360206
 C     78  77  76     2.889798466671   108.57516834   354.70924545
 C     79  78  77     2.914224845987   111.24672927     9.73219442
 H     76  29  20     1.990860339018   156.14957847   183.32504821
 H     76  29  20     2.006049100126    93.82461407    17.97926204
 H     77  76  29     1.998647831352   112.20043332   283.39665314
 H     77  76  29     2.089579145622   112.36047566   161.17646271
 H     78  77  76     1.976277723075   108.85968468   227.36143819
 H     78  77  76     2.000701527701   108.76839153   117.08766624
 H     79  78  77     2.007294817141   114.03920591   245.57734219
 H     79  78  77     2.062746659711    98.72122319   130.21569963
 H     80  79  78     1.980970261261   107.03525402   225.23859528
 H     80  79  78     2.074399469190   105.76733222   105.03938101

---------------------
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 (  0.8 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     88026
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    159271
          la=0 lb=0:  30806 shell pairs
          la=1 lb=0:  27751 shell pairs
          la=1 lb=1:   6318 shell pairs
          la=2 lb=0:  10225 shell pairs
          la=2 lb=1:   4572 shell pairs
          la=2 lb=2:    854 shell pairs
          la=3 lb=0:   4624 shell pairs
          la=3 lb=1:   2024 shell pairs
          la=3 lb=2:    702 shell pairs
          la=3 lb=3:    150 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.5 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   3038.427152436901 Eh

SHARK setup successfully completed in   3.2 seconds

Maximum memory used throughout the entire GTOINT-calculation: 123.9 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            ....   3038.4271524369 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 6.058e-05
Time for diagonalization                   ...    0.274 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.238 sec
Total time needed                          ...    0.523 sec

Time for model grid setup =    0.900 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.0 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46672
Total number of batches                      ...      782
Average number of points per batch           ...       59
Average number of grid points per atom       ...      519
UseSFitting                                  ... on

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

Total number of grid points                  ...    94904
Total number of batches                      ...     1526
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                  ...   204355
Total number of batches                      ...     3234
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2271
UseSFitting                                  ... on

Time for X-Grid setup             =    4.590 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4419272069   0.000000000000 0.03843225  0.00042644  0.2189461 0.7000
  1  -1170.0756490070  -0.633721800122 0.03075950  0.00034198  0.1630567 0.7000
                               ***Turning on DIIS***
  2  -1170.4504652466  -0.374816239612 0.02268414  0.00022942  0.1210697 0.7000
  3  -1174.8170744212  -4.366609174528 0.05743778  0.00050399  0.0892341 0.0000
  4  -1171.0039616481   3.813112773045 0.00467035  0.00008962  0.0080134 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  -1171.24523649  -0.2412748406  0.000907  0.000907  0.002380  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.21890608   0.0263304061  0.000407  0.000509  0.004674  0.000039
  7  -1171.21903577  -0.0001296897  0.000136  0.000283  0.001008  0.000015
  8  -1171.21905582  -0.0000200471  0.000049  0.000049  0.000541  0.000004
  9  -1171.21905707  -0.0000012511  0.000013  0.000014  0.000043  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.571346559 Eh
New exchange energy                            =   -177.571452945 Eh
Exchange energy change after final integration =     -0.000106387 Eh
Total energy after final integration           =  -1171.219163419 Eh
Final COS-X integration done in                =    44.852 sec

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

Total Energy       :        -1171.21916342 Eh          -31870.49370 eV

Components:
Nuclear Repulsion  :         3038.42715244 Eh           82679.80618 eV
Electronic Energy  :        -4209.64631586 Eh         -114550.29988 eV
One Electron Energy:        -7629.68278311 Eh         -207614.22343 eV
Two Electron Energy:         3420.03646725 Eh           93063.92355 eV
Max COSX asymmetry :            0.00000517 Eh               0.00014 eV

Virial components:
Potential Energy   :        -2341.89430210 Eh          -63726.18374 eV
Kinetic Energy     :         1170.67513868 Eh           31855.69004 eV
Virial Ratio       :            2.00046471


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

  Last Energy change         ...    3.8845e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.8874e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.6375e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.0697e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.0487e-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     -11.221051      -305.3403 
   1   2.0000     -11.220059      -305.3133 
   2   2.0000     -11.219781      -305.3058 
   3   2.0000     -11.216570      -305.2184 
   4   2.0000     -11.214558      -305.1636 
   5   2.0000     -11.214285      -305.1562 
   6   2.0000     -11.214028      -305.1492 
   7   2.0000     -11.213465      -305.1339 
   8   2.0000     -11.213277      -305.1288 
   9   2.0000     -11.212585      -305.1099 
  10   2.0000     -11.211635      -305.0841 
  11   2.0000     -11.211157      -305.0711 
  12   2.0000     -11.210304      -305.0479 
  13   2.0000     -11.209336      -305.0215 
  14   2.0000     -11.208431      -304.9969 
  15   2.0000     -11.208224      -304.9913 
  16   2.0000     -11.207552      -304.9730 
  17   2.0000     -11.207211      -304.9637 
  18   2.0000     -11.207184      -304.9630 
  19   2.0000     -11.206235      -304.9372 
  20   2.0000     -11.206009      -304.9310 
  21   2.0000     -11.205580      -304.9193 
  22   2.0000     -11.204679      -304.8948 
  23   2.0000     -11.203253      -304.8560 
  24   2.0000     -11.202298      -304.8300 
  25   2.0000     -11.202023      -304.8226 
  26   2.0000     -11.200995      -304.7946 
  27   2.0000     -11.200637      -304.7848 
  28   2.0000     -11.198637      -304.7304 
  29   2.0000     -11.198193      -304.7183 
  30   2.0000      -1.115093       -30.3432 
  31   2.0000      -1.108802       -30.1720 
  32   2.0000      -1.107980       -30.1497 
  33   2.0000      -1.103589       -30.0302 
  34   2.0000      -1.100770       -29.9535 
  35   2.0000      -1.097705       -29.8701 
  36   2.0000      -0.967829       -26.3360 
  37   2.0000      -0.965178       -26.2638 
  38   2.0000      -0.964549       -26.2467 
  39   2.0000      -0.963684       -26.2232 
  40   2.0000      -0.963363       -26.2144 
  41   2.0000      -0.960069       -26.1248 
  42   2.0000      -0.958928       -26.0938 
  43   2.0000      -0.956946       -26.0398 
  44   2.0000      -0.953746       -25.9528 
  45   2.0000      -0.952445       -25.9174 
  46   2.0000      -0.950466       -25.8635 
  47   2.0000      -0.948576       -25.8121 
  48   2.0000      -0.782897       -21.3037 
  49   2.0000      -0.781792       -21.2736 
  50   2.0000      -0.778196       -21.1758 
  51   2.0000      -0.776604       -21.1325 
  52   2.0000      -0.773327       -21.0433 
  53   2.0000      -0.772075       -21.0092 
  54   2.0000      -0.769688       -20.9443 
  55   2.0000      -0.769047       -20.9268 
  56   2.0000      -0.767410       -20.8823 
  57   2.0000      -0.763589       -20.7783 
  58   2.0000      -0.758786       -20.6476 
  59   2.0000      -0.753905       -20.5148 
  60   2.0000      -0.662394       -18.0247 
  61   2.0000      -0.661895       -18.0111 
  62   2.0000      -0.661249       -17.9935 
  63   2.0000      -0.652891       -17.7661 
  64   2.0000      -0.649091       -17.6627 
  65   2.0000      -0.646888       -17.6027 
  66   2.0000      -0.645219       -17.5573 
  67   2.0000      -0.638316       -17.3695 
  68   2.0000      -0.636661       -17.3244 
  69   2.0000      -0.630172       -17.1479 
  70   2.0000      -0.629810       -17.1380 
  71   2.0000      -0.627206       -17.0671 
  72   2.0000      -0.581489       -15.8231 
  73   2.0000      -0.580990       -15.8095 
  74   2.0000      -0.580287       -15.7904 
  75   2.0000      -0.578400       -15.7391 
  76   2.0000      -0.577440       -15.7130 
  77   2.0000      -0.576021       -15.6743 
  78   2.0000      -0.572878       -15.5888 
  79   2.0000      -0.569713       -15.5027 
  80   2.0000      -0.565332       -15.3835 
  81   2.0000      -0.561847       -15.2886 
  82   2.0000      -0.559988       -15.2380 
  83   2.0000      -0.556383       -15.1400 
  84   2.0000      -0.497546       -13.5389 
  85   2.0000      -0.488347       -13.2886 
  86   2.0000      -0.485131       -13.2011 
  87   2.0000      -0.483261       -13.1502 
  88   2.0000      -0.482226       -13.1220 
  89   2.0000      -0.480391       -13.0721 
  90   2.0000      -0.478662       -13.0251 
  91   2.0000      -0.477134       -12.9835 
  92   2.0000      -0.475182       -12.9304 
  93   2.0000      -0.474633       -12.9154 
  94   2.0000      -0.471719       -12.8361 
  95   2.0000      -0.470736       -12.8094 
  96   2.0000      -0.469964       -12.7884 
  97   2.0000      -0.466747       -12.7008 
  98   2.0000      -0.465467       -12.6660 
  99   2.0000      -0.464221       -12.6321 
 100   2.0000      -0.461562       -12.5597 
 101   2.0000      -0.461114       -12.5476 
 102   2.0000      -0.460665       -12.5353 
 103   2.0000      -0.459493       -12.5035 
 104   2.0000      -0.459284       -12.4978 
 105   2.0000      -0.456587       -12.4244 
 106   2.0000      -0.453326       -12.3356 
 107   2.0000      -0.453031       -12.3276 
 108   2.0000      -0.450043       -12.2463 
 109   2.0000      -0.446158       -12.1406 
 110   2.0000      -0.444890       -12.1061 
 111   2.0000      -0.443288       -12.0625 
 112   2.0000      -0.442423       -12.0389 
 113   2.0000      -0.439795       -11.9674 
 114   2.0000      -0.438987       -11.9454 
 115   2.0000      -0.437171       -11.8960 
 116   2.0000      -0.432630       -11.7725 
 117   2.0000      -0.429198       -11.6791 
 118   2.0000      -0.425572       -11.5804 
 119   2.0000      -0.419280       -11.4092 
 120   0.0000       0.108880         2.9628 
 121   0.0000       0.118614         3.2277 
 122   0.0000       0.122715         3.3392 
 123   0.0000       0.133325         3.6280 
 124   0.0000       0.136536         3.7153 
 125   0.0000       0.143171         3.8959 
 126   0.0000       0.147009         4.0003 
 127   0.0000       0.150520         4.0959 
 128   0.0000       0.155011         4.2181 
 129   0.0000       0.157465         4.2848 
 130   0.0000       0.161191         4.3862 
 131   0.0000       0.163865         4.4590 
 132   0.0000       0.169222         4.6048 
 133   0.0000       0.171747         4.6735 
 134   0.0000       0.176123         4.7926 
 135   0.0000       0.178230         4.8499 
 136   0.0000       0.179831         4.8935 
 137   0.0000       0.184719         5.0265 
 138   0.0000       0.187592         5.1046 
 139   0.0000       0.189189         5.1481 
 140   0.0000       0.190625         5.1872 
 141   0.0000       0.193762         5.2725 
 142   0.0000       0.196910         5.3582 
 143   0.0000       0.199360         5.4249 
 144   0.0000       0.199966         5.4413 
 145   0.0000       0.205338         5.5875 
 146   0.0000       0.207293         5.6407 
 147   0.0000       0.209103         5.6900 
 148   0.0000       0.211646         5.7592 
 149   0.0000       0.212614         5.7855 
 150   0.0000       0.215124         5.8538 
 151   0.0000       0.218076         5.9342 
 152   0.0000       0.224297         6.1034 
 153   0.0000       0.230029         6.2594 
 154   0.0000       0.231446         6.2980 
 155   0.0000       0.234341         6.3767 
 156   0.0000       0.238565         6.4917 
 157   0.0000       0.240938         6.5562 
 158   0.0000       0.241440         6.5699 
 159   0.0000       0.245337         6.6760 
 160   0.0000       0.249699         6.7947 
 161   0.0000       0.252107         6.8602 
 162   0.0000       0.256530         6.9805 
 163   0.0000       0.259486         7.0610 
 164   0.0000       0.261899         7.1266 
 165   0.0000       0.263853         7.1798 
 166   0.0000       0.268871         7.3164 
 167   0.0000       0.273088         7.4311 
 168   0.0000       0.274342         7.4652 
 169   0.0000       0.276339         7.5196 
 170   0.0000       0.277370         7.5476 
 171   0.0000       0.279290         7.5999 
 172   0.0000       0.280235         7.6256 
 173   0.0000       0.284418         7.7394 
 174   0.0000       0.284805         7.7499 
 175   0.0000       0.287791         7.8312 
 176   0.0000       0.290588         7.9073 
 177   0.0000       0.291721         7.9381 
 178   0.0000       0.295004         8.0275 
 179   0.0000       0.298342         8.1183 
 180   0.0000       0.298885         8.1331 
 181   0.0000       0.300912         8.1882 
 182   0.0000       0.302989         8.2448 
 183   0.0000       0.306365         8.3366 
 184   0.0000       0.308106         8.3840 
 185   0.0000       0.310408         8.4466 
 186   0.0000       0.314634         8.5616 
 187   0.0000       0.318667         8.6714 
 188   0.0000       0.319714         8.6999 
 189   0.0000       0.320879         8.7316 
 190   0.0000       0.323759         8.8099 
 191   0.0000       0.324672         8.8348 
 192   0.0000       0.331578         9.0227 
 193   0.0000       0.332525         9.0485 
 194   0.0000       0.333767         9.0823 
 195   0.0000       0.337042         9.1714 
 196   0.0000       0.338409         9.2086 
 197   0.0000       0.342066         9.3081 
 198   0.0000       0.346577         9.4309 
 199   0.0000       0.348962         9.4957 
 200   0.0000       0.350834         9.5467 
 201   0.0000       0.351772         9.5722 
 202   0.0000       0.352687         9.5971 
 203   0.0000       0.359941         9.7945 
 204   0.0000       0.362250         9.8573 
 205   0.0000       0.363392         9.8884 
 206   0.0000       0.369563        10.0563 
 207   0.0000       0.371447        10.1076 
 208   0.0000       0.375879        10.2282 
 209   0.0000       0.377745        10.2790 
 210   0.0000       0.384092        10.4517 
 211   0.0000       0.385274        10.4838 
 212   0.0000       0.392388        10.6774 
 213   0.0000       0.394157        10.7256 
 214   0.0000       0.398361        10.8400 
 215   0.0000       0.402117        10.9422 
 216   0.0000       0.405848        11.0437 
 217   0.0000       0.408272        11.1096 
 218   0.0000       0.410263        11.1638 
 219   0.0000       0.414661        11.2835 
 220   0.0000       0.416383        11.3304 
 221   0.0000       0.422115        11.4863 
 222   0.0000       0.425934        11.5902 
 223   0.0000       0.428460        11.6590 
 224   0.0000       0.432733        11.7753 
 225   0.0000       0.435266        11.8442 
 226   0.0000       0.437917        11.9163 
 227   0.0000       0.444191        12.0870 
 228   0.0000       0.447781        12.1847 
 229   0.0000       0.449709        12.2372 
 230   0.0000       0.454470        12.3668 
 231   0.0000       0.454887        12.3781 
 232   0.0000       0.460807        12.5392 
 233   0.0000       0.464999        12.6533 
 234   0.0000       0.465462        12.6659 
 235   0.0000       0.473171        12.8756 
 236   0.0000       0.476551        12.9676 
 237   0.0000       0.478527        13.0214 
 238   0.0000       0.486130        13.2283 
 239   0.0000       0.490706        13.3528 
 240   0.0000       0.496276        13.5043 
 241   0.0000       0.499872        13.6022 
 242   0.0000       0.501660        13.6509 
 243   0.0000       0.508163        13.8278 
 244   0.0000       0.515058        14.0154 
 245   0.0000       0.515821        14.0362 
 246   0.0000       0.520395        14.1607 
 247   0.0000       0.522183        14.2093 
 248   0.0000       0.525756        14.3066 
 249   0.0000       0.527624        14.3574 
 250   0.0000       0.529125        14.3982 
 251   0.0000       0.531937        14.4748 
 252   0.0000       0.533922        14.5288 
 253   0.0000       0.538276        14.6472 
 254   0.0000       0.539165        14.6714 
 255   0.0000       0.540833        14.7168 
 256   0.0000       0.545407        14.8413 
 257   0.0000       0.546477        14.8704 
 258   0.0000       0.548386        14.9223 
 259   0.0000       0.551826        15.0159 
 260   0.0000       0.553983        15.0746 
 261   0.0000       0.555940        15.1279 
 262   0.0000       0.558998        15.2111 
 263   0.0000       0.562991        15.3198 
 264   0.0000       0.566698        15.4206 
 265   0.0000       0.570154        15.5147 
 266   0.0000       0.572026        15.5656 
 267   0.0000       0.573373        15.6023 
 268   0.0000       0.574793        15.6409 
 269   0.0000       0.576084        15.6760 
 270   0.0000       0.578085        15.7305 
 271   0.0000       0.578881        15.7521 
 272   0.0000       0.582785        15.8584 
 273   0.0000       0.585352        15.9282 
 274   0.0000       0.586032        15.9468 
 275   0.0000       0.589433        16.0393 
 276   0.0000       0.592313        16.1177 
 277   0.0000       0.594444        16.1757 
 278   0.0000       0.596213        16.2238 
 279   0.0000       0.597988        16.2721 
 280   0.0000       0.599933        16.3250 
 281   0.0000       0.601075        16.3561 
 282   0.0000       0.604618        16.4525 
 283   0.0000       0.605722        16.4825 
 284   0.0000       0.607036        16.5183 
 285   0.0000       0.609161        16.5761 
 286   0.0000       0.610192        16.6042 
 287   0.0000       0.611320        16.6349 
 288   0.0000       0.615444        16.7471 
 289   0.0000       0.615747        16.7553 
 290   0.0000       0.618286        16.8244 
 291   0.0000       0.621515        16.9123 
 292   0.0000       0.623333        16.9618 
 293   0.0000       0.624835        17.0026 
 294   0.0000       0.625754        17.0276 
 295   0.0000       0.629872        17.1397 
 296   0.0000       0.632484        17.2108 
 297   0.0000       0.634223        17.2581 
 298   0.0000       0.635183        17.2842 
 299   0.0000       0.635702        17.2983 
 300   0.0000       0.639523        17.4023 
 301   0.0000       0.643089        17.4993 
 302   0.0000       0.644615        17.5409 
 303   0.0000       0.647660        17.6237 
 304   0.0000       0.648030        17.6338 
 305   0.0000       0.651594        17.7308 
 306   0.0000       0.654344        17.8056 
 307   0.0000       0.656350        17.8602 
 308   0.0000       0.658480        17.9181 
 309   0.0000       0.660322        17.9683 
 310   0.0000       0.663453        18.0535 
 311   0.0000       0.668183        18.1822 
 312   0.0000       0.670498        18.2452 
 313   0.0000       0.673775        18.3344 
 314   0.0000       0.676658        18.4128 
 315   0.0000       0.678342        18.4586 
 316   0.0000       0.680469        18.5165 
 317   0.0000       0.683247        18.5921 
 318   0.0000       0.684008        18.6128 
 319   0.0000       0.686339        18.6762 
 320   0.0000       0.689981        18.7753 
 321   0.0000       0.691272        18.8105 
 322   0.0000       0.694785        18.9061 
 323   0.0000       0.697387        18.9769 
 324   0.0000       0.698814        19.0157 
 325   0.0000       0.699693        19.0396 
 326   0.0000       0.702952        19.1283 
 327   0.0000       0.706536        19.2258 
 328   0.0000       0.708938        19.2912 
 329   0.0000       0.710147        19.3241 
 330   0.0000       0.715473        19.4690 
 331   0.0000       0.718206        19.5434 
 332   0.0000       0.722130        19.6502 
 333   0.0000       0.722935        19.6721 
 334   0.0000       0.724757        19.7216 
 335   0.0000       0.726720        19.7751 
 336   0.0000       0.727356        19.7924 
 337   0.0000       0.734692        19.9920 
 338   0.0000       0.737276        20.0623 
 339   0.0000       0.740045        20.1377 
 340   0.0000       0.742952        20.2167 
 341   0.0000       0.750312        20.4170 
 342   0.0000       0.755078        20.5467 
 343   0.0000       0.757387        20.6096 
 344   0.0000       0.761954        20.7338 
 345   0.0000       0.770291        20.9607 
 346   0.0000       0.772507        21.0210 
 347   0.0000       0.773237        21.0409 
 348   0.0000       0.780418        21.2363 
 349   0.0000       0.783063        21.3082 
 350   0.0000       0.787715        21.4348 
 351   0.0000       0.789892        21.4941 
 352   0.0000       0.793973        21.6051 
 353   0.0000       0.797832        21.7101 
 354   0.0000       0.802616        21.8403 
 355   0.0000       0.808412        21.9980 
 356   0.0000       0.812959        22.1217 
 357   0.0000       0.815236        22.1837 
 358   0.0000       0.821907        22.3652 
 359   0.0000       0.832197        22.6452 
 360   0.0000       0.835629        22.7386 
 361   0.0000       0.840999        22.8847 
 362   0.0000       0.843486        22.9524 
 363   0.0000       0.846696        23.0398 
 364   0.0000       0.850536        23.1443 
 365   0.0000       0.853346        23.2207 
 366   0.0000       0.856157        23.2972 
 367   0.0000       0.860233        23.4081 
 368   0.0000       0.865192        23.5431 
 369   0.0000       0.870824        23.6963 
 370   0.0000       0.874675        23.8011 
 371   0.0000       0.879315        23.9274 
 372   0.0000       0.881718        23.9928 
 373   0.0000       0.887214        24.1423 
 374   0.0000       0.889346        24.2003 
 375   0.0000       0.892271        24.2799 
 376   0.0000       0.896508        24.3952 
 377   0.0000       0.899806        24.4850 
 378   0.0000       0.906471        24.6663 
 379   0.0000       0.912607        24.8333 
 380   0.0000       0.917697        24.9718 
 381   0.0000       0.922569        25.1044 
 382   0.0000       0.930963        25.3328 
 383   0.0000       0.932970        25.3874 
 384   0.0000       0.940363        25.5886 
 385   0.0000       0.943501        25.6740 
 386   0.0000       0.951049        25.8793 
 387   0.0000       0.957698        26.0603 
 388   0.0000       0.966985        26.3130 
 389   0.0000       0.973701        26.4957 
 390   0.0000       0.975578        26.5468 
 391   0.0000       0.981900        26.7188 
 392   0.0000       0.986724        26.8501 
 393   0.0000       0.990153        26.9434 
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 1055   0.0000       3.999172       108.8230 
 1056   0.0000       4.006821       109.0311 
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 1064   0.0000       4.066700       110.6605 
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 1066   0.0000       4.085100       111.1612 
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 1069   0.0000       4.103018       111.6488 
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 1076   0.0000       4.164527       113.3226 
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 1080   0.0000       4.178838       113.7120 
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 1082   0.0000       4.186638       113.9242 
 1083   0.0000       4.192200       114.0756 
 1084   0.0000       4.193391       114.1080 
 1085   0.0000       4.196866       114.2025 
 1086   0.0000       4.201320       114.3237 
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 1088   0.0000       4.205391       114.4345 
 1089   0.0000       4.211927       114.6123 
 1090   0.0000       4.216719       114.7427 
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 1124   0.0000       4.370658       118.9317 
 1125   0.0000       4.372623       118.9851 
 1126   0.0000       4.378089       119.1339 
 1127   0.0000       4.381365       119.2230 
 1128   0.0000       4.386108       119.3521 
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 1133   0.0000       4.424297       120.3912 
 1134   0.0000       4.436498       120.7232 
 1135   0.0000       4.440323       120.8273 
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 1137   0.0000       4.450983       121.1174 
 1138   0.0000       4.456180       121.2588 
 1139   0.0000       4.467977       121.5798 
 1140   0.0000       4.473770       121.7375 
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 1147   0.0000       4.519680       122.9867 
 1148   0.0000       4.527273       123.1934 
 1149   0.0000       4.532692       123.3408 
 1150   0.0000       4.533694       123.3681 
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 1157   0.0000       4.572695       124.4294 
 1158   0.0000       4.575918       124.5171 
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 1187   0.0000       4.785099       130.2092 
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 1197   0.0000       4.861463       132.2871 
 1198   0.0000       4.862392       132.3124 
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 1205   0.0000       4.939013       134.3974 
 1206   0.0000       4.965368       135.1145 
 1207   0.0000       4.989475       135.7705 
 1208   0.0000       4.999504       136.0434 
 1209   0.0000       5.015575       136.4807 
 1210   0.0000       5.027157       136.7959 
 1211   0.0000       5.061111       137.7198 
 1212   0.0000       5.064229       137.8047 
 1213   0.0000       5.071625       138.0059 
 1214   0.0000       5.081236       138.2675 
 1215   0.0000       5.091391       138.5438 
 1216   0.0000       5.097108       138.6994 
 1217   0.0000       5.103757       138.8803 
 1218   0.0000       5.116851       139.2366 
 1219   0.0000       5.135589       139.7465 
 1220   0.0000       5.157407       140.3402 
 1221   0.0000       5.163449       140.5046 
 1222   0.0000       5.175447       140.8311 
 1223   0.0000       5.187862       141.1689 
 1224   0.0000       5.193948       141.3345 
 1225   0.0000       5.207483       141.7028 
 1226   0.0000       5.215916       141.9323 
 1227   0.0000       5.216379       141.9449 
 1228   0.0000       5.233046       142.3984 
 1229   0.0000       5.237276       142.5135 
 1230   0.0000       5.252589       142.9302 
 1231   0.0000       5.255092       142.9983 
 1232   0.0000       5.258668       143.0956 
 1233   0.0000       5.263306       143.2218 
 1234   0.0000       5.268889       143.3737 
 1235   0.0000       5.281238       143.7098 
 1236   0.0000       5.286428       143.8510 
 1237   0.0000       5.288631       143.9110 
 1238   0.0000       5.290310       143.9567 
 1239   0.0000       5.294971       144.0835 
 1240   0.0000       5.304044       144.3304 
 1241   0.0000       5.306389       144.3942 
 1242   0.0000       5.311822       144.5420 
 1243   0.0000       5.315463       144.6411 
 1244   0.0000       5.320801       144.7863 
 1245   0.0000       5.332395       145.1018 
 1246   0.0000       5.342857       145.3865 
 1247   0.0000       5.358659       145.8165 
 1248   0.0000       5.380427       146.4089 
 1249   0.0000       5.390860       146.6928 
 1250   0.0000       5.398066       146.8888 
 1251   0.0000       5.407453       147.1443 
 1252   0.0000       5.416907       147.4015 
 1253   0.0000       5.423136       147.5710 
 1254   0.0000       5.425708       147.6410 
 1255   0.0000       5.439602       148.0191 
 1256   0.0000       5.442075       148.0864 
 1257   0.0000       5.451933       148.3547 
 1258   0.0000       5.461280       148.6090 
 1259   0.0000       5.491480       149.4308 
 1260   0.0000      23.293572       633.8503 
 1261   0.0000      23.342160       635.1725 
 1262   0.0000      23.344445       635.2346 
 1263   0.0000      23.361591       635.7012 
 1264   0.0000      23.391427       636.5131 
 1265   0.0000      23.426494       637.4673 
 1266   0.0000      23.525919       640.1728 
 1267   0.0000      23.543818       640.6599 
 1268   0.0000      23.563056       641.1834 
 1269   0.0000      23.573300       641.4621 
 1270   0.0000      23.579085       641.6195 
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 1276   0.0000      23.672912       644.1727 
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 1280   0.0000      23.705487       645.0591 
 1281   0.0000      23.709031       645.1555 
 1282   0.0000      23.715650       645.3357 
 1283   0.0000      23.719892       645.4511 
 1284   0.0000      23.728382       645.6821 
 1285   0.0000      23.752957       646.3508 
 1286   0.0000      23.765446       646.6907 
 1287   0.0000      23.773576       646.9119 
 1288   0.0000      23.790339       647.3680 
 1289   0.0000      23.802394       647.6961 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.219107
   1 C :   -0.121243
   2 C :   -0.149612
   3 C :   -0.143800
   4 C :   -0.132952
   5 H :    0.070337
   6 H :    0.085407
   7 H :    0.072844
   8 H :    0.061451
   9 H :    0.061444
  10 H :    0.083373
  11 H :    0.095354
  12 H :    0.076742
  13 H :    0.080796
  14 H :    0.080616
  15 C :   -0.157830
  16 C :   -0.112598
  17 C :   -0.214837
  18 C :   -0.163644
  19 C :   -0.138385
  20 H :    0.086849
  21 H :    0.079796
  22 H :    0.031564
  23 H :    0.080177
  24 H :    0.087195
  25 H :    0.090317
  26 H :    0.068571
  27 H :    0.107672
  28 H :    0.072232
  29 H :    0.078242
  30 C :   -0.197272
  31 C :   -0.137773
  32 C :   -0.143653
  33 C :   -0.159617
  34 C :   -0.162691
  35 H :    0.080628
  36 H :    0.084183
  37 H :    0.079469
  38 H :    0.075384
  39 H :    0.080849
  40 H :    0.073136
  41 H :    0.084577
  42 H :    0.083873
  43 H :    0.080160
  44 H :    0.081932
  45 C :   -0.128927
  46 C :   -0.161645
  47 C :   -0.217382
  48 C :   -0.158484
  49 C :   -0.176787
  50 H :    0.111378
  51 H :    0.074200
  52 H :    0.083974
  53 H :    0.091891
  54 H :    0.092090
  55 H :    0.082691
  56 H :    0.091652
  57 H :    0.081640
  58 H :    0.071057
  59 H :    0.066087
  60 C :   -0.204474
  61 C :   -0.157129
  62 C :   -0.137008
  63 C :   -0.194364
  64 C :   -0.129181
  65 H :    0.088789
  66 H :    0.068738
  67 H :    0.078072
  68 H :    0.072991
  69 H :    0.072839
  70 H :    0.095217
  71 H :    0.087492
  72 H :    0.085315
  73 H :    0.077535
  74 H :    0.091098
  75 C :   -0.143535
  76 C :   -0.167989
  77 C :   -0.186545
  78 C :   -0.118465
  79 C :   -0.153238
  80 H :    0.074689
  81 H :    0.084267
  82 H :    0.083538
  83 H :    0.083944
  84 H :    0.075556
  85 H :    0.076752
  86 H :    0.077206
  87 H :    0.047394
  88 H :    0.087723
  89 H :    0.079183
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.260228
   1 C :   -0.246065
   2 C :   -0.236971
   3 C :   -0.224052
   4 C :   -0.235569
   5 H :    0.120400
   6 H :    0.121943
   7 H :    0.130719
   8 H :    0.121161
   9 H :    0.121353
  10 H :    0.113814
  11 H :    0.121764
  12 H :    0.121482
  13 H :    0.112596
  14 H :    0.117019
  15 C :   -0.249852
  16 C :   -0.255940
  17 C :   -0.219412
  18 C :   -0.212458
  19 C :   -0.233181
  20 H :    0.122803
  21 H :    0.115676
  22 H :    0.130966
  23 H :    0.123338
  24 H :    0.111821
  25 H :    0.105515
  26 H :    0.112996
  27 H :    0.117679
  28 H :    0.119854
  29 H :    0.116893
  30 C :   -0.248109
  31 C :   -0.244394
  32 C :   -0.238560
  33 C :   -0.241886
  34 C :   -0.245189
  35 H :    0.122552
  36 H :    0.122810
  37 H :    0.123137
  38 H :    0.117181
  39 H :    0.125493
  40 H :    0.110957
  41 H :    0.126243
  42 H :    0.118667
  43 H :    0.119069
  44 H :    0.129511
  45 C :   -0.250911
  46 C :   -0.236955
  47 C :   -0.249305
  48 C :   -0.242826
  49 C :   -0.251049
  50 H :    0.116863
  51 H :    0.131330
  52 H :    0.128691
  53 H :    0.118429
  54 H :    0.117467
  55 H :    0.118108
  56 H :    0.117651
  57 H :    0.120002
  58 H :    0.132181
  59 H :    0.118986
  60 C :   -0.245486
  61 C :   -0.243309
  62 C :   -0.244851
  63 C :   -0.241093
  64 C :   -0.228783
  65 H :    0.125560
  66 H :    0.112129
  67 H :    0.123030
  68 H :    0.131225
  69 H :    0.119192
  70 H :    0.117923
  71 H :    0.122371
  72 H :    0.121779
  73 H :    0.122175
  74 H :    0.116408
  75 C :   -0.230138
  76 C :   -0.212950
  77 C :   -0.238776
  78 C :   -0.244855
  79 C :   -0.226974
  80 H :    0.117015
  81 H :    0.114011
  82 H :    0.107888
  83 H :    0.118000
  84 H :    0.104178
  85 H :    0.112309
  86 H :    0.113566
  87 H :    0.127265
  88 H :    0.112841
  89 H :    0.126142

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.761467  s :     2.761467
      pz      :     1.012176  p :     3.022493
      px      :     1.001449
      py      :     1.008867
      dz2     :     0.044716  d :     0.432509
      dxz     :     0.104274
      dyz     :     0.077497
      dx2y2   :     0.097535
      dxy     :     0.108486
      f0      :     0.003974  f :     0.043760
      f+1     :     0.003779
      f-1     :     0.004033
      f+2     :     0.006255
      f-2     :     0.007107
      f+3     :     0.011927
      f-3     :     0.006685
  1 C s       :     2.767293  s :     2.767293
      pz      :     1.004664  p :     3.022805
      px      :     1.002370
      py      :     1.015770
      dz2     :     0.071509  d :     0.413882
      dxz     :     0.063682
      dyz     :     0.097359
      dx2y2   :     0.093116
      dxy     :     0.088216
      f0      :     0.004321  f :     0.042085
      f+1     :     0.004576
      f-1     :     0.006803
      f+2     :     0.005996
      f-2     :     0.004489
      f+3     :     0.008169
      f-3     :     0.007732
  2 C s       :     2.763686  s :     2.763686
      pz      :     1.018928  p :     3.028476
      px      :     1.011476
      py      :     0.998073
      dz2     :     0.104141  d :     0.403417
      dxz     :     0.061544
      dyz     :     0.053270
      dx2y2   :     0.086669
      dxy     :     0.097793
      f0      :     0.005821  f :     0.041392
      f+1     :     0.005249
      f-1     :     0.002928
      f+2     :     0.005984
      f-2     :     0.007871
      f+3     :     0.006961
      f-3     :     0.006579
  3 C s       :     2.763328  s :     2.763328
      pz      :     1.015984  p :     3.023422
      px      :     1.000625
      py      :     1.006813
      dz2     :     0.081908  d :     0.396221
      dxz     :     0.041244
      dyz     :     0.094141
      dx2y2   :     0.105819
      dxy     :     0.073108
      f0      :     0.004283  f :     0.041081
      f+1     :     0.004062
      f-1     :     0.007534
      f+2     :     0.004705
      f-2     :     0.006657
      f+3     :     0.006178
      f-3     :     0.007663
  4 C s       :     2.756150  s :     2.756150
      pz      :     1.017231  p :     3.029890
      px      :     1.013317
      py      :     0.999342
      dz2     :     0.095438  d :     0.407406
      dxz     :     0.086948
      dyz     :     0.045965
      dx2y2   :     0.108450
      dxy     :     0.070604
      f0      :     0.006164  f :     0.042124
      f+1     :     0.005910
      f-1     :     0.003656
      f+2     :     0.006822
      f-2     :     0.004673
      f+3     :     0.007098
      f-3     :     0.007802
  5 H s       :     0.820434  s :     0.820434
      pz      :     0.021967  p :     0.059166
      px      :     0.018614
      py      :     0.018585
  6 H s       :     0.821161  s :     0.821161
      pz      :     0.027662  p :     0.056895
      px      :     0.017542
      py      :     0.011691
  7 H s       :     0.815623  s :     0.815623
      pz      :     0.026984  p :     0.053659
      px      :     0.010990
      py      :     0.015684
  8 H s       :     0.818635  s :     0.818635
      pz      :     0.015266  p :     0.060204
      px      :     0.029958
      py      :     0.014980
  9 H s       :     0.822412  s :     0.822412
      pz      :     0.013873  p :     0.056235
      px      :     0.015240
      py      :     0.027122
 10 H s       :     0.821061  s :     0.821061
      pz      :     0.034795  p :     0.065125
      px      :     0.015245
      py      :     0.015085
 11 H s       :     0.820388  s :     0.820388
      pz      :     0.013211  p :     0.057848
      px      :     0.032353
      py      :     0.012284
 12 H s       :     0.813396  s :     0.813396
      pz      :     0.030738  p :     0.065122
      px      :     0.015161
      py      :     0.019223
 13 H s       :     0.822179  s :     0.822179
      pz      :     0.033681  p :     0.065225
      px      :     0.016754
      py      :     0.014790
 14 H s       :     0.820558  s :     0.820558
      pz      :     0.016110  p :     0.062423
      px      :     0.014295
      py      :     0.032018
 15 C s       :     2.764138  s :     2.764138
      pz      :     1.006959  p :     3.030229
      px      :     0.995641
      py      :     1.027629
      dz2     :     0.104156  d :     0.414675
      dxz     :     0.103632
      dyz     :     0.073283
      dx2y2   :     0.049888
      dxy     :     0.083717
      f0      :     0.005982  f :     0.040810
      f+1     :     0.010489
      f-1     :     0.006266
      f+2     :     0.005403
      f-2     :     0.005405
      f+3     :     0.004121
      f-3     :     0.003144
 16 C s       :     2.774212  s :     2.774212
      pz      :     1.009676  p :     3.033859
      px      :     1.008169
      py      :     1.016013
      dz2     :     0.083865  d :     0.406369
      dxz     :     0.108038
      dyz     :     0.081279
      dx2y2   :     0.072331
      dxy     :     0.060856
      f0      :     0.008386  f :     0.041499
      f+1     :     0.008232
      f-1     :     0.005259
      f+2     :     0.004846
      f-2     :     0.004671
      f+3     :     0.003501
      f-3     :     0.006605
 17 C s       :     2.779870  s :     2.779870
      pz      :     0.985164  p :     3.035062
      px      :     1.002221
      py      :     1.047677
      dz2     :     0.062616  d :     0.368155
      dxz     :     0.086732
      dyz     :     0.078159
      dx2y2   :     0.067230
      dxy     :     0.073419
      f0      :     0.007246  f :     0.036324
      f+1     :     0.006279
      f-1     :     0.002916
      f+2     :     0.006171
      f-2     :     0.003153
      f+3     :     0.004815
      f-3     :     0.005744
 18 C s       :     2.805243  s :     2.805243
      pz      :     0.983871  p :     3.029191
      px      :     1.011389
      py      :     1.033932
      dz2     :     0.095873  d :     0.344806
      dxz     :     0.074515
      dyz     :     0.049932
      dx2y2   :     0.045201
      dxy     :     0.079285
      f0      :     0.004155  f :     0.033218
      f+1     :     0.007114
      f-1     :     0.005466
      f+2     :     0.005224
      f-2     :     0.004584
      f+3     :     0.004093
      f-3     :     0.002582
 19 C s       :     2.780685  s :     2.780685
      pz      :     1.005704  p :     3.029544
      px      :     1.000189
      py      :     1.023651
      dz2     :     0.074511  d :     0.384632
      dxz     :     0.083728
      dyz     :     0.068924
      dx2y2   :     0.095796
      dxy     :     0.061673
      f0      :     0.004198  f :     0.038320
      f+1     :     0.008425
      f-1     :     0.004181
      f+2     :     0.005492
      f-2     :     0.005901
      f+3     :     0.003734
      f-3     :     0.006389
 20 H s       :     0.817737  s :     0.817737
      pz      :     0.014239  p :     0.059459
      px      :     0.016016
      py      :     0.029204
 21 H s       :     0.822211  s :     0.822211
      pz      :     0.014747  p :     0.062113
      px      :     0.024141
      py      :     0.023225
 22 H s       :     0.812975  s :     0.812975
      pz      :     0.013099  p :     0.056059
      px      :     0.013427
      py      :     0.029533
 23 H s       :     0.818562  s :     0.818562
      pz      :     0.020040  p :     0.058100
      px      :     0.018836
      py      :     0.019224
 24 H s       :     0.824177  s :     0.824177
      pz      :     0.017854  p :     0.064002
      px      :     0.017201
      py      :     0.028947
 25 H s       :     0.824503  s :     0.824503
      pz      :     0.024714  p :     0.069982
      px      :     0.016764
      py      :     0.028504
 26 H s       :     0.823112  s :     0.823112
      pz      :     0.014576  p :     0.063892
      px      :     0.024649
      py      :     0.024667
 27 H s       :     0.826065  s :     0.826065
      pz      :     0.011566  p :     0.056256
      px      :     0.014588
      py      :     0.030102
 28 H s       :     0.823188  s :     0.823188
      pz      :     0.013732  p :     0.056958
      px      :     0.011172
      py      :     0.032054
 29 H s       :     0.819486  s :     0.819486
      pz      :     0.027389  p :     0.063621
      px      :     0.014651
      py      :     0.021581
 30 C s       :     2.789642  s :     2.789642
      pz      :     1.004562  p :     3.018202
      px      :     1.005429
      py      :     1.008211
      dz2     :     0.079247  d :     0.399073
      dxz     :     0.071110
      dyz     :     0.060950
      dx2y2   :     0.082894
      dxy     :     0.104872
      f0      :     0.005758  f :     0.041192
      f+1     :     0.002577
      f-1     :     0.004195
      f+2     :     0.005586
      f-2     :     0.007183
      f+3     :     0.009679
      f-3     :     0.006214
 31 C s       :     2.771734  s :     2.771734
      pz      :     1.008253  p :     3.029251
      px      :     1.015015
      py      :     1.005984
      dz2     :     0.083471  d :     0.401390
      dxz     :     0.083583
      dyz     :     0.050353
      dx2y2   :     0.105156
      dxy     :     0.078827
      f0      :     0.005595  f :     0.042018
      f+1     :     0.006003
      f-1     :     0.002992
      f+2     :     0.007154
      f-2     :     0.005332
      f+3     :     0.007369
      f-3     :     0.007574
 32 C s       :     2.763947  s :     2.763947
      pz      :     1.010935  p :     3.036357
      px      :     1.010694
      py      :     1.014728
      dz2     :     0.051133  d :     0.396720
      dxz     :     0.105915
      dyz     :     0.084608
      dx2y2   :     0.066868
      dxy     :     0.088196
      f0      :     0.003732  f :     0.041535
      f+1     :     0.006228
      f-1     :     0.007749
      f+2     :     0.004616
      f-2     :     0.005754
      f+3     :     0.005438
      f-3     :     0.008018
 33 C s       :     2.778496  s :     2.778496
      pz      :     1.001050  p :     3.021610
      px      :     1.009534
      py      :     1.011026
      dz2     :     0.106639  d :     0.400795
      dxz     :     0.075239
      dyz     :     0.043310
      dx2y2   :     0.087130
      dxy     :     0.088478
      f0      :     0.003203  f :     0.040984
      f+1     :     0.006531
      f-1     :     0.004892
      f+2     :     0.006876
      f-2     :     0.007196
      f+3     :     0.007170
      f-3     :     0.005117
 34 C s       :     2.786375  s :     2.786375
      pz      :     1.011153  p :     3.019475
      px      :     1.005838
      py      :     1.002483
      dz2     :     0.050106  d :     0.399966
      dxz     :     0.082468
      dyz     :     0.100690
      dx2y2   :     0.098784
      dxy     :     0.067919
      f0      :     0.004384  f :     0.039373
      f+1     :     0.004904
      f-1     :     0.006241
      f+2     :     0.005587
      f-2     :     0.004513
      f+3     :     0.007162
      f-3     :     0.006582
 35 H s       :     0.821741  s :     0.821741
      pz      :     0.032134  p :     0.055708
      px      :     0.012288
      py      :     0.011285
 36 H s       :     0.826818  s :     0.826818
      pz      :     0.014040  p :     0.050371
      px      :     0.018736
      py      :     0.017595
 37 H s       :     0.818919  s :     0.818919
      pz      :     0.015816  p :     0.057944
      px      :     0.012871
      py      :     0.029257
 38 H s       :     0.820624  s :     0.820624
      pz      :     0.033388  p :     0.062196
      px      :     0.015505
      py      :     0.013303
 39 H s       :     0.817016  s :     0.817016
      pz      :     0.025517  p :     0.057491
      px      :     0.015638
      py      :     0.016337
 40 H s       :     0.820373  s :     0.820373
      pz      :     0.024650  p :     0.068670
      px      :     0.025551
      py      :     0.018469
 41 H s       :     0.822068  s :     0.822068
      pz      :     0.029184  p :     0.051688
      px      :     0.010908
      py      :     0.011596
 42 H s       :     0.820685  s :     0.820685
      pz      :     0.012566  p :     0.060647
      px      :     0.016407
      py      :     0.031674
 43 H s       :     0.821064  s :     0.821064
      pz      :     0.018068  p :     0.059867
      px      :     0.028495
      py      :     0.013304
 44 H s       :     0.819526  s :     0.819526
      pz      :     0.021140  p :     0.050963
      px      :     0.009835
      py      :     0.019988
 45 C s       :     2.754780  s :     2.754780
      pz      :     1.023454  p :     3.036213
      px      :     1.006340
      py      :     1.006420
      dz2     :     0.076929  d :     0.416360
      dxz     :     0.062899
      dyz     :     0.069910
      dx2y2   :     0.089914
      dxy     :     0.116709
      f0      :     0.004646  f :     0.043558
      f+1     :     0.003479
      f-1     :     0.003759
      f+2     :     0.006470
      f-2     :     0.008529
      f+3     :     0.008372
      f-3     :     0.008303
 46 C s       :     2.775984  s :     2.775984
      pz      :     1.019347  p :     3.026501
      px      :     1.007708
      py      :     0.999445
      dz2     :     0.052168  d :     0.394210
      dxz     :     0.070420
      dyz     :     0.091016
      dx2y2   :     0.080851
      dxy     :     0.099755
      f0      :     0.003821  f :     0.040261
      f+1     :     0.004986
      f-1     :     0.004915
      f+2     :     0.003860
      f-2     :     0.005378
      f+3     :     0.007342
      f-3     :     0.009959
 47 C s       :     2.799127  s :     2.799127
      pz      :     1.029814  p :     3.020583
      px      :     0.985228
      py      :     1.005541
      dz2     :     0.044046  d :     0.392346
      dxz     :     0.097407
      dyz     :     0.057843
      dx2y2   :     0.097476
      dxy     :     0.095574
      f0      :     0.003632  f :     0.037248
      f+1     :     0.003289
      f-1     :     0.003220
      f+2     :     0.005661
      f-2     :     0.005560
      f+3     :     0.006830
      f-3     :     0.009056
 48 C s       :     2.778906  s :     2.778906
      pz      :     1.019384  p :     3.028291
      px      :     1.005768
      py      :     1.003139
      dz2     :     0.050172  d :     0.395090
      dxz     :     0.063721
      dyz     :     0.096688
      dx2y2   :     0.086339
      dxy     :     0.098169
      f0      :     0.004341  f :     0.040539
      f+1     :     0.004282
      f-1     :     0.004501
      f+2     :     0.004625
      f-2     :     0.005521
      f+3     :     0.010101
      f-3     :     0.007168
 49 C s       :     2.765515  s :     2.765515
      pz      :     1.008654  p :     3.030430
      px      :     1.008806
      py      :     1.012970
      dz2     :     0.048787  d :     0.411740
      dxz     :     0.093942
      dyz     :     0.077634
      dx2y2   :     0.087885
      dxy     :     0.103492
      f0      :     0.003832  f :     0.043365
      f+1     :     0.005352
      f-1     :     0.005585
      f+2     :     0.004143
      f-2     :     0.005720
      f+3     :     0.011119
      f-3     :     0.007614
 50 H s       :     0.817580  s :     0.817580
      pz      :     0.035000  p :     0.065557
      px      :     0.015114
      py      :     0.015443
 51 H s       :     0.812899  s :     0.812899
      pz      :     0.018563  p :     0.055771
      px      :     0.018844
      py      :     0.018364
 52 H s       :     0.815428  s :     0.815428
      pz      :     0.028658  p :     0.055880
      px      :     0.011111
      py      :     0.016111
 53 H s       :     0.820856  s :     0.820856
      pz      :     0.021965  p :     0.060714
      px      :     0.019614
      py      :     0.019135
 54 H s       :     0.828380  s :     0.828380
      pz      :     0.027398  p :     0.054153
      px      :     0.016566
      py      :     0.010189
 55 H s       :     0.830602  s :     0.830602
      pz      :     0.018106  p :     0.051289
      px      :     0.022390
      py      :     0.010793
 56 H s       :     0.822775  s :     0.822775
      pz      :     0.030207  p :     0.059575
      px      :     0.012590
      py      :     0.016777
 57 H s       :     0.823074  s :     0.823074
      pz      :     0.023738  p :     0.056923
      px      :     0.013480
      py      :     0.019705
 58 H s       :     0.813117  s :     0.813117
      pz      :     0.027039  p :     0.054702
      px      :     0.016832
      py      :     0.010831
 59 H s       :     0.820820  s :     0.820820
      pz      :     0.024027  p :     0.060194
      px      :     0.017468
      py      :     0.018699
 60 C s       :     2.783943  s :     2.783943
      pz      :     1.019333  p :     3.037564
      px      :     1.008143
      py      :     1.010088
      dz2     :     0.058652  d :     0.384950
      dxz     :     0.080356
      dyz     :     0.065813
      dx2y2   :     0.082572
      dxy     :     0.097558
      f0      :     0.003847  f :     0.039028
      f+1     :     0.003205
      f-1     :     0.005963
      f+2     :     0.003804
      f-2     :     0.006771
      f+3     :     0.007232
      f-3     :     0.008205
 61 C s       :     2.789137  s :     2.789137
      pz      :     1.018330  p :     3.018214
      px      :     1.010589
      py      :     0.989295
      dz2     :     0.082757  d :     0.396451
      dxz     :     0.096850
      dyz     :     0.040194
      dx2y2   :     0.096497
      dxy     :     0.080153
      f0      :     0.004583  f :     0.039507
      f+1     :     0.006280
      f-1     :     0.003196
      f+2     :     0.005309
      f-2     :     0.007148
      f+3     :     0.008285
      f-3     :     0.004705
 62 C s       :     2.773263  s :     2.773263
      pz      :     1.015696  p :     3.029047
      px      :     1.006571
      py      :     1.006780
      dz2     :     0.094657  d :     0.402558
      dxz     :     0.045897
      dyz     :     0.087671
      dx2y2   :     0.098779
      dxy     :     0.075554
      f0      :     0.005231  f :     0.039983
      f+1     :     0.004082
      f-1     :     0.005531
      f+2     :     0.007763
      f-2     :     0.003948
      f+3     :     0.008100
      f-3     :     0.005329
 63 C s       :     2.787708  s :     2.787708
      pz      :     1.012571  p :     3.021554
      px      :     1.002988
      py      :     1.005995
      dz2     :     0.046714  d :     0.392798
      dxz     :     0.075647
      dyz     :     0.083297
      dx2y2   :     0.094634
      dxy     :     0.092505
      f0      :     0.004102  f :     0.039033
      f+1     :     0.003556
      f-1     :     0.003668
      f+2     :     0.005641
      f-2     :     0.004631
      f+3     :     0.008638
      f-3     :     0.008797
 64 C s       :     2.783059  s :     2.783059
      pz      :     1.018121  p :     3.029086
      px      :     1.006136
      py      :     1.004829
      dz2     :     0.045121  d :     0.378137
      dxz     :     0.085056
      dyz     :     0.080106
      dx2y2   :     0.093589
      dxy     :     0.074264
      f0      :     0.002895  f :     0.038502
      f+1     :     0.006270
      f-1     :     0.005225
      f+2     :     0.006135
      f-2     :     0.002881
      f+3     :     0.006591
      f-3     :     0.008506
 65 H s       :     0.819684  s :     0.819684
      pz      :     0.018055  p :     0.054756
      px      :     0.021375
      py      :     0.015326
 66 H s       :     0.825612  s :     0.825612
      pz      :     0.031961  p :     0.062259
      px      :     0.015480
      py      :     0.014818
 67 H s       :     0.816068  s :     0.816068
      pz      :     0.030370  p :     0.060902
      px      :     0.017825
      py      :     0.012707
 68 H s       :     0.823105  s :     0.823105
      pz      :     0.010667  p :     0.045671
      px      :     0.010559
      py      :     0.024445
 69 H s       :     0.819784  s :     0.819784
      pz      :     0.015741  p :     0.061025
      px      :     0.030842
      py      :     0.014442
 70 H s       :     0.821689  s :     0.821689
      pz      :     0.031267  p :     0.060388
      px      :     0.013403
      py      :     0.015719
 71 H s       :     0.821567  s :     0.821567
      pz      :     0.023004  p :     0.056063
      px      :     0.017135
      py      :     0.015923
 72 H s       :     0.823884  s :     0.823884
      pz      :     0.027990  p :     0.054337
      px      :     0.012338
      py      :     0.014009
 73 H s       :     0.817552  s :     0.817552
      pz      :     0.023104  p :     0.060273
      px      :     0.013013
      py      :     0.024157
 74 H s       :     0.821718  s :     0.821718
      pz      :     0.028542  p :     0.061874
      px      :     0.019688
      py      :     0.013644
 75 C s       :     2.771634  s :     2.771634
      pz      :     1.004776  p :     3.032909
      px      :     0.995139
      py      :     1.032994
      dz2     :     0.066106  d :     0.386619
      dxz     :     0.101077
      dyz     :     0.081961
      dx2y2   :     0.079263
      dxy     :     0.058212
      f0      :     0.008652  f :     0.038977
      f+1     :     0.006376
      f-1     :     0.002636
      f+2     :     0.005693
      f-2     :     0.005668
      f+3     :     0.004049
      f-3     :     0.005902
 76 C s       :     2.790404  s :     2.790404
      pz      :     0.999295  p :     3.028580
      px      :     0.995908
      py      :     1.033377
      dz2     :     0.077988  d :     0.357955
      dxz     :     0.075326
      dyz     :     0.073562
      dx2y2   :     0.052914
      dxy     :     0.078165
      f0      :     0.007325  f :     0.036010
      f+1     :     0.007494
      f-1     :     0.004236
      f+2     :     0.004242
      f-2     :     0.004110
      f+3     :     0.004838
      f-3     :     0.003765
 77 C s       :     2.767258  s :     2.767258
      pz      :     0.989769  p :     3.037830
      px      :     1.007145
      py      :     1.040916
      dz2     :     0.099484  d :     0.394024
      dxz     :     0.093948
      dyz     :     0.057733
      dx2y2   :     0.038658
      dxy     :     0.104202
      f0      :     0.005732  f :     0.039664
      f+1     :     0.009598
      f-1     :     0.005701
      f+2     :     0.004177
      f-2     :     0.005881
      f+3     :     0.005470
      f-3     :     0.003105
 78 C s       :     2.766314  s :     2.766314
      pz      :     1.003370  p :     3.030514
      px      :     1.004649
      py      :     1.022495
      dz2     :     0.065914  d :     0.406113
      dxz     :     0.094608
      dyz     :     0.091013
      dx2y2   :     0.085907
      dxy     :     0.068672
      f0      :     0.006743  f :     0.041915
      f+1     :     0.009412
      f-1     :     0.002454
      f+2     :     0.006423
      f-2     :     0.004648
      f+3     :     0.005793
      f-3     :     0.006441
 79 C s       :     2.771959  s :     2.771959
      pz      :     1.002735  p :     3.029835
      px      :     1.009674
      py      :     1.017426
      dz2     :     0.101445  d :     0.384050
      dxz     :     0.090087
      dyz     :     0.061986
      dx2y2   :     0.055392
      dxy     :     0.075141
      f0      :     0.005724  f :     0.041130
      f+1     :     0.008007
      f-1     :     0.007152
      f+2     :     0.007788
      f-2     :     0.006132
      f+3     :     0.002352
      f-3     :     0.003974
 80 H s       :     0.817784  s :     0.817784
      pz      :     0.018542  p :     0.065201
      px      :     0.014916
      py      :     0.031744
 81 H s       :     0.822199  s :     0.822199
      pz      :     0.021870  p :     0.063789
      px      :     0.017825
      py      :     0.024095
 82 H s       :     0.826777  s :     0.826777
      pz      :     0.018873  p :     0.065335
      px      :     0.015738
      py      :     0.030724
 83 H s       :     0.825053  s :     0.825053
      pz      :     0.014183  p :     0.056947
      px      :     0.018274
      py      :     0.024490
 84 H s       :     0.828389  s :     0.828389
      pz      :     0.016568  p :     0.067433
      px      :     0.020862
      py      :     0.030003
 85 H s       :     0.823400  s :     0.823400
      pz      :     0.016403  p :     0.064292
      px      :     0.021167
      py      :     0.026722
 86 H s       :     0.822970  s :     0.822970
      pz      :     0.018860  p :     0.063463
      px      :     0.015258
      py      :     0.029345
 87 H s       :     0.813467  s :     0.813467
      pz      :     0.021995  p :     0.059268
      px      :     0.014487
      py      :     0.022786
 88 H s       :     0.821235  s :     0.821235
      pz      :     0.015012  p :     0.065924
      px      :     0.027627
      py      :     0.023284
 89 H s       :     0.816503  s :     0.816503
      pz      :     0.013221  p :     0.057355
      px      :     0.012619
      py      :     0.031515


                      *****************************
                      * 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      6.2191     6.0000    -0.2191     3.9137     3.9137    -0.0000
  1 C      6.1212     6.0000    -0.1212     3.8774     3.8774     0.0000
  2 C      6.1496     6.0000    -0.1496     3.9312     3.9312    -0.0000
  3 C      6.1438     6.0000    -0.1438     3.9308     3.9308    -0.0000
  4 C      6.1330     6.0000    -0.1330     3.9165     3.9165    -0.0000
  5 H      0.9297     1.0000     0.0703     0.9720     0.9720     0.0000
  6 H      0.9146     1.0000     0.0854     0.9762     0.9762    -0.0000
  7 H      0.9272     1.0000     0.0728     0.9773     0.9773     0.0000
  8 H      0.9385     1.0000     0.0615     0.9877     0.9877     0.0000
  9 H      0.9386     1.0000     0.0614     0.9829     0.9829    -0.0000
 10 H      0.9166     1.0000     0.0834     0.9764     0.9764    -0.0000
 11 H      0.9046     1.0000     0.0954     0.9751     0.9751    -0.0000
 12 H      0.9233     1.0000     0.0767     0.9799     0.9799    -0.0000
 13 H      0.9192     1.0000     0.0808     0.9763     0.9763     0.0000
 14 H      0.9194     1.0000     0.0806     0.9787     0.9787     0.0000
 15 C      6.1578     6.0000    -0.1578     3.9134     3.9134    -0.0000
 16 C      6.1126     6.0000    -0.1126     3.8706     3.8706    -0.0000
 17 C      6.2148     6.0000    -0.2148     3.9109     3.9109     0.0000
 18 C      6.1636     6.0000    -0.1636     3.8923     3.8923     0.0000
 19 C      6.1384     6.0000    -0.1384     3.9108     3.9108     0.0000
 20 H      0.9132     1.0000     0.0868     0.9744     0.9744    -0.0000
 21 H      0.9202     1.0000     0.0798     0.9756     0.9756     0.0000
 22 H      0.9684     1.0000     0.0316     0.9879     0.9879    -0.0000
 23 H      0.9198     1.0000     0.0802     0.9819     0.9819    -0.0000
 24 H      0.9128     1.0000     0.0872     0.9730     0.9730     0.0000
 25 H      0.9097     1.0000     0.0903     0.9809     0.9809     0.0000
 26 H      0.9314     1.0000     0.0686     0.9837     0.9837     0.0000
 27 H      0.8923     1.0000     0.1077     0.9694     0.9694     0.0000
 28 H      0.9278     1.0000     0.0722     0.9817     0.9817     0.0000
 29 H      0.9218     1.0000     0.0782     0.9817     0.9817     0.0000
 30 C      6.1973     6.0000    -0.1973     3.8826     3.8826    -0.0000
 31 C      6.1378     6.0000    -0.1378     3.8540     3.8540    -0.0000
 32 C      6.1437     6.0000    -0.1437     3.8961     3.8961     0.0000
 33 C      6.1596     6.0000    -0.1596     3.8933     3.8933    -0.0000
 34 C      6.1627     6.0000    -0.1627     3.8963     3.8963    -0.0000
 35 H      0.9194     1.0000     0.0806     0.9767     0.9767    -0.0000
 36 H      0.9158     1.0000     0.0842     0.9719     0.9719    -0.0000
 37 H      0.9205     1.0000     0.0795     0.9764     0.9764    -0.0000
 38 H      0.9246     1.0000     0.0754     0.9821     0.9821    -0.0000
 39 H      0.9192     1.0000     0.0808     0.9778     0.9778     0.0000
 40 H      0.9269     1.0000     0.0731     0.9903     0.9903     0.0000
 41 H      0.9154     1.0000     0.0846     0.9723     0.9723    -0.0000
 42 H      0.9161     1.0000     0.0839     0.9808     0.9808    -0.0000
 43 H      0.9198     1.0000     0.0802     0.9800     0.9800    -0.0000
 44 H      0.9181     1.0000     0.0819     0.9749     0.9749    -0.0000
 45 C      6.1289     6.0000    -0.1289     3.9025     3.9025    -0.0000
 46 C      6.1616     6.0000    -0.1616     3.9249     3.9249     0.0000
 47 C      6.2174     6.0000    -0.2174     3.8607     3.8607     0.0000
 48 C      6.1585     6.0000    -0.1585     3.8904     3.8904     0.0000
 49 C      6.1768     6.0000    -0.1768     3.8991     3.8991     0.0000
 50 H      0.8886     1.0000     0.1114     0.9666     0.9666    -0.0000
 51 H      0.9258     1.0000     0.0742     0.9695     0.9695    -0.0000
 52 H      0.9160     1.0000     0.0840     0.9728     0.9728     0.0000
 53 H      0.9081     1.0000     0.0919     0.9798     0.9798     0.0000
 54 H      0.9079     1.0000     0.0921     0.9675     0.9675     0.0000
 55 H      0.9173     1.0000     0.0827     0.9684     0.9684    -0.0000
 56 H      0.9083     1.0000     0.0917     0.9729     0.9729    -0.0000
 57 H      0.9184     1.0000     0.0816     0.9691     0.9691     0.0000
 58 H      0.9289     1.0000     0.0711     0.9810     0.9810     0.0000
 59 H      0.9339     1.0000     0.0661     0.9896     0.9896    -0.0000
 60 C      6.2045     6.0000    -0.2045     3.8706     3.8706     0.0000
 61 C      6.1571     6.0000    -0.1571     3.8853     3.8853     0.0000
 62 C      6.1370     6.0000    -0.1370     3.8965     3.8965    -0.0000
 63 C      6.1944     6.0000    -0.1944     3.9249     3.9249    -0.0000
 64 C      6.1292     6.0000    -0.1292     3.8942     3.8942     0.0000
 65 H      0.9112     1.0000     0.0888     0.9729     0.9729     0.0000
 66 H      0.9313     1.0000     0.0687     0.9855     0.9855     0.0000
 67 H      0.9219     1.0000     0.0781     0.9952     0.9952     0.0000
 68 H      0.9270     1.0000     0.0730     0.9735     0.9735     0.0000
 69 H      0.9272     1.0000     0.0728     0.9809     0.9809     0.0000
 70 H      0.9048     1.0000     0.0952     0.9721     0.9721     0.0000
 71 H      0.9125     1.0000     0.0875     0.9726     0.9726     0.0000
 72 H      0.9147     1.0000     0.0853     0.9799     0.9799    -0.0000
 73 H      0.9225     1.0000     0.0775     0.9799     0.9799     0.0000
 74 H      0.9089     1.0000     0.0911     0.9766     0.9766     0.0000
 75 C      6.1435     6.0000    -0.1435     3.8909     3.8909     0.0000
 76 C      6.1680     6.0000    -0.1680     3.8939     3.8939     0.0000
 77 C      6.1865     6.0000    -0.1865     3.8679     3.8679     0.0000
 78 C      6.1185     6.0000    -0.1185     3.8592     3.8592    -0.0000
 79 C      6.1532     6.0000    -0.1532     3.9330     3.9330    -0.0000
 80 H      0.9253     1.0000     0.0747     0.9793     0.9793     0.0000
 81 H      0.9157     1.0000     0.0843     0.9776     0.9776    -0.0000
 82 H      0.9165     1.0000     0.0835     0.9807     0.9807     0.0000
 83 H      0.9161     1.0000     0.0839     0.9757     0.9757     0.0000
 84 H      0.9244     1.0000     0.0756     0.9725     0.9725     0.0000
 85 H      0.9232     1.0000     0.0768     0.9765     0.9765     0.0000
 86 H      0.9228     1.0000     0.0772     0.9810     0.9810    -0.0000
 87 H      0.9526     1.0000     0.0474     0.9912     0.9912    -0.0000
 88 H      0.9123     1.0000     0.0877     0.9831     0.9831    -0.0000
 89 H      0.9208     1.0000     0.0792     0.9738     0.9738    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9800 B(  0-C ,  4-C ) :   0.9653 B(  0-C ,  5-H ) :   1.0003 
B(  0-C ,  6-H ) :   0.9929 B(  1-C ,  2-C ) :   0.9699 B(  1-C ,  7-H ) :   0.9821 
B(  1-C ,  8-H ) :   0.9934 B(  2-C ,  3-C ) :   0.9814 B(  2-C ,  9-H ) :   0.9993 
B(  2-C , 10-H ) :   0.9970 B(  3-C ,  4-C ) :   0.9823 B(  3-C , 11-H ) :   0.9858 
B(  3-C , 12-H ) :   1.0022 B(  4-C , 13-H ) :   0.9916 B(  4-C , 14-H ) :   1.0039 
B( 15-C , 16-C ) :   0.9586 B( 15-C , 19-C ) :   0.9837 B( 15-C , 20-H ) :   0.9941 
B( 15-C , 21-H ) :   0.9917 B( 16-C , 17-C ) :   0.9619 B( 16-C , 22-H ) :   1.0113 
B( 16-C , 23-H ) :   0.9859 B( 17-C , 18-C ) :   0.9632 B( 17-C , 24-H ) :   1.0002 
B( 17-C , 25-H ) :   0.9949 B( 18-C , 19-C ) :   0.9783 B( 18-C , 26-H ) :   1.0008 
B( 18-C , 27-H ) :   0.9774 B( 19-C , 28-H ) :   0.9867 B( 19-C , 29-H ) :   0.9950 
B( 30-C , 31-C ) :   0.9502 B( 30-C , 34-C ) :   0.9737 B( 30-C , 35-H ) :   0.9950 
B( 30-C , 36-H ) :   0.9886 B( 31-C , 32-C ) :   0.9663 B( 31-C , 37-H ) :   0.9870 
B( 31-C , 38-H ) :   0.9988 B( 32-C , 33-C ) :   0.9697 B( 32-C , 39-H ) :   0.9888 
B( 32-C , 40-H ) :   0.9975 B( 33-C , 34-C ) :   0.9727 B( 33-C , 41-H ) :   0.9900 
B( 33-C , 42-H ) :   0.9891 B( 34-C , 43-H ) :   0.9897 B( 34-C , 44-H ) :   0.9882 
B( 45-C , 46-C ) :   0.9883 B( 45-C , 49-C ) :   0.9710 B( 45-C , 50-H ) :   0.9789 
B( 45-C , 51-H ) :   0.9918 B( 46-C , 47-C ) :   0.9687 B( 46-C , 52-H ) :   0.9976 
B( 46-C , 53-H ) :   0.9889 B( 47-C , 48-C ) :   0.9630 B( 47-C , 54-H ) :   0.9944 
B( 47-C , 55-H ) :   0.9925 B( 48-C , 49-C ) :   0.9737 B( 48-C , 56-H ) :   0.9895 
B( 48-C , 57-H ) :   0.9962 B( 49-C , 58-H ) :   0.9941 B( 49-C , 59-H ) :   0.9920 
B( 60-C , 61-C ) :   0.9632 B( 60-C , 64-C ) :   0.9636 B( 60-C , 65-H ) :   0.9844 
B( 60-C , 66-H ) :   0.9958 B( 61-C , 62-C ) :   0.9770 B( 61-C , 67-H ) :   0.9970 
B( 61-C , 68-H ) :   0.9847 B( 62-C , 63-C ) :   0.9790 B( 62-C , 69-H ) :   0.9949 
B( 62-C , 70-H ) :   0.9864 B( 63-C , 64-C ) :   0.9856 B( 63-C , 71-H ) :   0.9904 
B( 63-C , 72-H ) :   0.9897 B( 64-C , 73-H ) :   0.9954 B( 64-C , 74-H ) :   0.9891 
B( 75-C , 76-C ) :   0.9733 B( 75-C , 79-C ) :   0.9773 B( 75-C , 80-H ) :   0.9967 
B( 75-C , 81-H ) :   0.9906 B( 76-C , 77-C ) :   0.9620 B( 76-C , 82-H ) :   0.9917 
B( 76-C , 83-H ) :   0.9914 B( 77-C , 78-C ) :   0.9476 B( 77-C , 84-H ) :   0.9889 
B( 77-C , 85-H ) :   1.0040 B( 78-C , 79-C ) :   0.9725 B( 78-C , 86-H ) :   0.9907 
B( 78-C , 87-H ) :   0.9995 B( 79-C , 88-H ) :   0.9908 B( 79-C , 89-H ) :   0.9951 


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

Total SCF time: 0 days 0 hours 4 min 6 sec 

Total time                  ....     246.798 sec
Sum of individual times     ....     242.635 sec  ( 98.3%)

Fock matrix formation       ....     228.572 sec  ( 92.6%)
  Split-RI-J                ....      21.287 sec  (  9.3% of F)
  Chain of spheres X        ....     206.385 sec  ( 90.3% of F)
Diagonalization             ....       2.065 sec  (  0.8%)
Density matrix formation    ....       0.370 sec  (  0.1%)
Population analysis         ....       0.533 sec  (  0.2%)
Initial guess               ....       2.063 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.624 sec  (  0.7%)
SOSCF solution              ....       1.917 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 306.2 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.127 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.874 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 (    1.797 sec)
  Aux angular momentum 1               ... done (    2.807 sec)
  Aux angular momentum 2               ... done (    2.944 sec)
  Aux angular momentum 3               ... done (    2.082 sec)
  Aux angular momentum 4               ... done (    1.039 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.874 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     0.809 sec

IA-Transformation
Memory available                       ... 4223 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.504 sec

  Phase 2 completed in     7.966 sec
RI-Integral transformation completed in    18.849 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 =  1250.728 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.067770211 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                  ...    24051
Total number of batches                      ...      417
Average number of points per batch           ...       57
Average number of grid points per atom       ...      267

Memory available               ... 4101.0 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6340e-01 (   9.6 sec)
     CP-SCF ITERATION   1:   3.4615e-02 (   9.7 sec)
     CP-SCF ITERATION   2:   7.8126e-03 (   9.8 sec)
     CP-SCF ITERATION   3:   1.5984e-03 (   9.9 sec)
     CP-SCF ITERATION   4:   4.9049e-04 (   9.9 sec)
     CP-SCF ITERATION   5:   8.9723e-05 (   9.8 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

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

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

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

Starting the three-index derivative integrals:

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

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

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

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


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

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

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

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

Total number of grid points                  ...   401958
Total number of batches                      ...     6325
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4466
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 :   -0.226873
   1 C :   -0.129394
   2 C :   -0.157193
   3 C :   -0.151144
   4 C :   -0.141397
   5 H :    0.074376
   6 H :    0.089187
   7 H :    0.076895
   8 H :    0.065953
   9 H :    0.065277
  10 H :    0.087227
  11 H :    0.099125
  12 H :    0.080556
  13 H :    0.084513
  14 H :    0.084866
  15 C :   -0.166445
  16 C :   -0.120044
  17 C :   -0.221844
  18 C :   -0.171420
  19 C :   -0.145384
  20 H :    0.090746
  21 H :    0.083718
  22 H :    0.035316
  23 H :    0.083722
  24 H :    0.091013
  25 H :    0.094056
  26 H :    0.072432
  27 H :    0.111422
  28 H :    0.075723
  29 H :    0.082197
  30 C :   -0.205074
  31 C :   -0.145776
  32 C :   -0.151114
  33 C :   -0.167545
  34 C :   -0.170052
  35 H :    0.084501
  36 H :    0.087923
  37 H :    0.083416
  38 H :    0.079370
  39 H :    0.084844
  40 H :    0.076918
  41 H :    0.088374
  42 H :    0.087841
  43 H :    0.084041
  44 H :    0.085739
  45 C :   -0.137895
  46 C :   -0.168832
  47 C :   -0.225897
  48 C :   -0.167045
  49 C :   -0.183383
  50 H :    0.115242
  51 H :    0.078616
  52 H :    0.087724
  53 H :    0.095679
  54 H :    0.096056
  55 H :    0.086438
  56 H :    0.095747
  57 H :    0.085829
  58 H :    0.075430
  59 H :    0.069215
  60 C :   -0.211843
  61 C :   -0.165417
  62 C :   -0.144781
  63 C :   -0.202026
  64 C :   -0.137354
  65 H :    0.093006
  66 H :    0.072075
  67 H :    0.082188
  68 H :    0.077211
  69 H :    0.076788
  70 H :    0.099066
  71 H :    0.091341
  72 H :    0.089174
  73 H :    0.081567
  74 H :    0.094957
  75 C :   -0.150715
  76 C :   -0.175846
  77 C :   -0.193266
  78 C :   -0.126383
  79 C :   -0.161194
  80 H :    0.078487
  81 H :    0.087984
  82 H :    0.087289
  83 H :    0.087726
  84 H :    0.078665
  85 H :    0.080692
  86 H :    0.081097
  87 H :    0.051378
  88 H :    0.091491
  89 H :    0.083129
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.263545
   1 C :   -0.249441
   2 C :   -0.240273
   3 C :   -0.227433
   4 C :   -0.238729
   5 H :    0.121973
   6 H :    0.123632
   7 H :    0.132328
   8 H :    0.122903
   9 H :    0.122926
  10 H :    0.115519
  11 H :    0.123563
  12 H :    0.123065
  13 H :    0.114179
  14 H :    0.118696
  15 C :   -0.252772
  16 C :   -0.259184
  17 C :   -0.222871
  18 C :   -0.216738
  19 C :   -0.236653
  20 H :    0.124469
  21 H :    0.117365
  22 H :    0.132397
  23 H :    0.125125
  24 H :    0.113553
  25 H :    0.107338
  26 H :    0.114764
  27 H :    0.119708
  28 H :    0.121623
  29 H :    0.118666
  30 C :   -0.251937
  31 C :   -0.247710
  32 C :   -0.241673
  33 C :   -0.245369
  34 C :   -0.248733
  35 H :    0.124311
  36 H :    0.124607
  37 H :    0.124846
  38 H :    0.118819
  39 H :    0.127180
  40 H :    0.112579
  41 H :    0.127966
  42 H :    0.120464
  43 H :    0.120857
  44 H :    0.131262
  45 C :   -0.253787
  46 C :   -0.240365
  47 C :   -0.253681
  48 C :   -0.246274
  49 C :   -0.254341
  50 H :    0.118580
  51 H :    0.132870
  52 H :    0.130316
  53 H :    0.120273
  54 H :    0.119290
  55 H :    0.119909
  56 H :    0.119462
  57 H :    0.121700
  58 H :    0.133770
  59 H :    0.120584
  60 C :   -0.249104
  61 C :   -0.247053
  62 C :   -0.247986
  63 C :   -0.244853
  64 C :   -0.232260
  65 H :    0.127367
  66 H :    0.113825
  67 H :    0.124943
  68 H :    0.133055
  69 H :    0.120896
  70 H :    0.119740
  71 H :    0.124163
  72 H :    0.123635
  73 H :    0.123900
  74 H :    0.118248
  75 C :   -0.233320
  76 C :   -0.217018
  77 C :   -0.242019
  78 C :   -0.247994
  79 C :   -0.230308
  80 H :    0.118667
  81 H :    0.115777
  82 H :    0.109738
  83 H :    0.119812
  84 H :    0.105798
  85 H :    0.113945
  86 H :    0.115256
  87 H :    0.128799
  88 H :    0.114638
  89 H :    0.127785

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.759700  s :     2.759700
      pz      :     1.004855  p :     2.996376
      px      :     0.992444
      py      :     0.999077
      dz2     :     0.050665  d :     0.457717
      dxz     :     0.108836
      dyz     :     0.082484
      dx2y2   :     0.102865
      dxy     :     0.112868
      f0      :     0.004732  f :     0.049751
      f+1     :     0.004716
      f-1     :     0.004822
      f+2     :     0.007087
      f-2     :     0.007866
      f+3     :     0.012716
      f-3     :     0.007812
  1 C s       :     2.765585  s :     2.765585
      pz      :     0.996477  p :     2.996423
      px      :     0.993632
      py      :     1.006314
      dz2     :     0.076670  d :     0.439418
      dxz     :     0.069480
      dyz     :     0.101901
      dx2y2   :     0.098737
      dxy     :     0.092630
      f0      :     0.005136  f :     0.048016
      f+1     :     0.005355
      f-1     :     0.007625
      f+2     :     0.007084
      f-2     :     0.005229
      f+3     :     0.008948
      f-3     :     0.008639
  2 C s       :     2.761954  s :     2.761954
      pz      :     1.010827  p :     3.002112
      px      :     1.001918
      py      :     0.989368
      dz2     :     0.108990  d :     0.428958
      dxz     :     0.067143
      dyz     :     0.058554
      dx2y2   :     0.091596
      dxy     :     0.102675
      f0      :     0.006758  f :     0.047249
      f+1     :     0.006085
      f-1     :     0.003728
      f+2     :     0.006777
      f-2     :     0.008560
      f+3     :     0.007988
      f-3     :     0.007353
  3 C s       :     2.761598  s :     2.761598
      pz      :     1.007646  p :     2.997329
      px      :     0.992462
      py      :     0.997221
      dz2     :     0.086974  d :     0.421609
      dxz     :     0.046978
      dyz     :     0.098869
      dx2y2   :     0.110143
      dxy     :     0.078644
      f0      :     0.005066  f :     0.046898
      f+1     :     0.004824
      f-1     :     0.008448
      f+2     :     0.005450
      f-2     :     0.007501
      f+3     :     0.007189
      f-3     :     0.008418
  4 C s       :     2.754424  s :     2.754424
      pz      :     1.009004  p :     3.003530
      px      :     1.003372
      py      :     0.991154
      dz2     :     0.100462  d :     0.432764
      dxz     :     0.091622
      dyz     :     0.051838
      dx2y2   :     0.112961
      dxy     :     0.075881
      f0      :     0.007041  f :     0.048011
      f+1     :     0.006807
      f-1     :     0.004452
      f+2     :     0.007568
      f-2     :     0.005521
      f+3     :     0.007868
      f-3     :     0.008754
  5 H s       :     0.812999  s :     0.812999
      pz      :     0.023968  p :     0.065027
      px      :     0.020554
      py      :     0.020505
  6 H s       :     0.813799  s :     0.813799
      pz      :     0.030056  p :     0.062569
      px      :     0.019386
      py      :     0.013127
  7 H s       :     0.808213  s :     0.808213
      pz      :     0.029530  p :     0.059460
      px      :     0.012432
      py      :     0.017498
  8 H s       :     0.811210  s :     0.811210
      pz      :     0.016826  p :     0.065887
      px      :     0.032515
      py      :     0.016546
  9 H s       :     0.815096  s :     0.815096
      pz      :     0.015321  p :     0.061978
      px      :     0.016917
      py      :     0.029740
 10 H s       :     0.813721  s :     0.813721
      pz      :     0.037635  p :     0.070759
      px      :     0.016650
      py      :     0.016475
 11 H s       :     0.813139  s :     0.813139
      pz      :     0.014568  p :     0.063298
      px      :     0.035079
      py      :     0.013651
 12 H s       :     0.806118  s :     0.806118
      pz      :     0.033351  p :     0.070817
      px      :     0.016520
      py      :     0.020947
 13 H s       :     0.814928  s :     0.814928
      pz      :     0.036453  p :     0.070894
      px      :     0.018281
      py      :     0.016160
 14 H s       :     0.813227  s :     0.813227
      pz      :     0.017577  p :     0.068077
      px      :     0.015666
      py      :     0.034833
 15 C s       :     2.762366  s :     2.762366
      pz      :     0.996924  p :     3.003763
      px      :     0.986701
      py      :     1.020138
      dz2     :     0.109159  d :     0.439906
      dxz     :     0.108197
      dyz     :     0.078090
      dx2y2   :     0.055662
      dxy     :     0.088798
      f0      :     0.007175  f :     0.046737
      f+1     :     0.011312
      f-1     :     0.006997
      f+2     :     0.006196
      f-2     :     0.006184
      f+3     :     0.004939
      f-3     :     0.003934
 16 C s       :     2.772475  s :     2.772475
      pz      :     1.000086  p :     3.007004
      px      :     0.998417
      py      :     1.008500
      dz2     :     0.089775  d :     0.432306
      dxz     :     0.112143
      dyz     :     0.086184
      dx2y2   :     0.078268
      dxy     :     0.065935
      f0      :     0.009466  f :     0.047399
      f+1     :     0.009159
      f-1     :     0.006040
      f+2     :     0.005650
      f-2     :     0.005373
      f+3     :     0.004356
      f-3     :     0.007355
 17 C s       :     2.778160  s :     2.778160
      pz      :     0.976262  p :     3.008575
      px      :     0.992413
      py      :     1.039900
      dz2     :     0.068350  d :     0.394175
      dxz     :     0.091365
      dyz     :     0.083445
      dx2y2   :     0.072929
      dxy     :     0.078086
      f0      :     0.008015  f :     0.041960
      f+1     :     0.007188
      f-1     :     0.003681
      f+2     :     0.007028
      f-2     :     0.003891
      f+3     :     0.005716
      f-3     :     0.006441
 18 C s       :     2.803586  s :     2.803586
      pz      :     0.974216  p :     3.003120
      px      :     1.002509
      py      :     1.026395
      dz2     :     0.100435  d :     0.371298
      dxz     :     0.080088
      dyz     :     0.055236
      dx2y2   :     0.050775
      dxy     :     0.084763
      f0      :     0.004982  f :     0.038734
      f+1     :     0.008023
      f-1     :     0.006171
      f+2     :     0.005919
      f-2     :     0.005380
      f+3     :     0.004889
      f-3     :     0.003370
 19 C s       :     2.778982  s :     2.778982
      pz      :     0.996999  p :     3.003181
      px      :     0.990157
      py      :     1.016025
      dz2     :     0.079339  d :     0.410423
      dxz     :     0.089257
      dyz     :     0.074511
      dx2y2   :     0.100577
      dxy     :     0.066739
      f0      :     0.004963  f :     0.044067
      f+1     :     0.009158
      f-1     :     0.004967
      f+2     :     0.006562
      f-2     :     0.006708
      f+3     :     0.004514
      f-3     :     0.007196
 20 H s       :     0.810434  s :     0.810434
      pz      :     0.015805  p :     0.065097
      px      :     0.017627
      py      :     0.031665
 21 H s       :     0.814853  s :     0.814853
      pz      :     0.016299  p :     0.067782
      px      :     0.026374
      py      :     0.025110
 22 H s       :     0.805581  s :     0.805581
      pz      :     0.014789  p :     0.062023
      px      :     0.014880
      py      :     0.032353
 23 H s       :     0.811180  s :     0.811180
      pz      :     0.022031  p :     0.063695
      px      :     0.020726
      py      :     0.020938
 24 H s       :     0.816737  s :     0.816737
      pz      :     0.019532  p :     0.069710
      px      :     0.018907
      py      :     0.031271
 25 H s       :     0.817073  s :     0.817073
      pz      :     0.026800  p :     0.075589
      px      :     0.018138
      py      :     0.030651
 26 H s       :     0.815585  s :     0.815585
      pz      :     0.015967  p :     0.069651
      px      :     0.026953
      py      :     0.026731
 27 H s       :     0.818687  s :     0.818687
      pz      :     0.012959  p :     0.061604
      px      :     0.016112
      py      :     0.032532
 28 H s       :     0.815867  s :     0.815867
      pz      :     0.015230  p :     0.062510
      px      :     0.012573
      py      :     0.034707
 29 H s       :     0.812061  s :     0.812061
      pz      :     0.029864  p :     0.069273
      px      :     0.016024
      py      :     0.023386
 30 C s       :     2.787920  s :     2.787920
      pz      :     0.997236  p :     2.992650
      px      :     0.996547
      py      :     0.998868
      dz2     :     0.084543  d :     0.424409
      dxz     :     0.075935
      dyz     :     0.066430
      dx2y2   :     0.088192
      dxy     :     0.109309
      f0      :     0.006677  f :     0.046957
      f+1     :     0.003402
      f-1     :     0.004933
      f+2     :     0.006377
      f-2     :     0.007890
      f+3     :     0.010440
      f-3     :     0.007239
 31 C s       :     2.769992  s :     2.769992
      pz      :     1.000290  p :     3.002949
      px      :     1.004924
      py      :     0.997735
      dz2     :     0.088677  d :     0.426931
      dxz     :     0.088290
      dyz     :     0.056178
      dx2y2   :     0.109675
      dxy     :     0.084111
      f0      :     0.006505  f :     0.047839
      f+1     :     0.006876
      f-1     :     0.003720
      f+2     :     0.007898
      f-2     :     0.006167
      f+3     :     0.008151
      f-3     :     0.008523
 32 C s       :     2.762221  s :     2.762221
      pz      :     1.002587  p :     3.009747
      px      :     1.001738
      py      :     1.005423
      dz2     :     0.056428  d :     0.422332
      dxz     :     0.111015
      dyz     :     0.089770
      dx2y2   :     0.071582
      dxy     :     0.093537
      f0      :     0.004510  f :     0.047372
      f+1     :     0.007028
      f-1     :     0.008478
      f+2     :     0.005404
      f-2     :     0.006999
      f+3     :     0.006227
      f-3     :     0.008726
 33 C s       :     2.776770  s :     2.776770
      pz      :     0.993186  p :     2.995761
      px      :     0.999868
      py      :     1.002707
      dz2     :     0.111054  d :     0.426038
      dxz     :     0.080689
      dyz     :     0.048979
      dx2y2   :     0.091919
      dxy     :     0.093397
      f0      :     0.004143  f :     0.046800
      f+1     :     0.007336
      f-1     :     0.005652
      f+2     :     0.007675
      f-2     :     0.007993
      f+3     :     0.008103
      f-3     :     0.005898
 34 C s       :     2.784608  s :     2.784608
      pz      :     1.002834  p :     2.993740
      px      :     0.997151
      py      :     0.993755
      dz2     :     0.055266  d :     0.425209
      dxz     :     0.087848
      dyz     :     0.105483
      dx2y2   :     0.104040
      dxy     :     0.072571
      f0      :     0.005142  f :     0.045176
      f+1     :     0.005626
      f-1     :     0.006979
      f+2     :     0.006912
      f-2     :     0.005260
      f+3     :     0.007920
      f-3     :     0.007338
 35 H s       :     0.814361  s :     0.814361
      pz      :     0.034920  p :     0.061328
      px      :     0.013754
      py      :     0.012655
 36 H s       :     0.819482  s :     0.819482
      pz      :     0.015641  p :     0.055912
      px      :     0.020782
      py      :     0.019489
 37 H s       :     0.811577  s :     0.811577
      pz      :     0.017404  p :     0.063577
      px      :     0.014244
      py      :     0.031929
 38 H s       :     0.813231  s :     0.813231
      pz      :     0.036188  p :     0.067950
      px      :     0.017072
      py      :     0.014691
 39 H s       :     0.809738  s :     0.809738
      pz      :     0.027769  p :     0.063081
      px      :     0.017319
      py      :     0.017994
 40 H s       :     0.813047  s :     0.813047
      pz      :     0.026616  p :     0.074373
      px      :     0.027720
      py      :     0.020037
 41 H s       :     0.814762  s :     0.814762
      pz      :     0.031933  p :     0.057271
      px      :     0.012324
      py      :     0.013014
 42 H s       :     0.813348  s :     0.813348
      pz      :     0.013905  p :     0.066187
      px      :     0.018000
      py      :     0.034283
 43 H s       :     0.813689  s :     0.813689
      pz      :     0.019797  p :     0.065454
      px      :     0.030972
      py      :     0.014685
 44 H s       :     0.812173  s :     0.812173
      pz      :     0.023255  p :     0.056565
      px      :     0.011204
      py      :     0.022106
 45 C s       :     2.753033  s :     2.753033
      pz      :     1.015482  p :     3.009264
      px      :     0.996958
      py      :     0.996824
      dz2     :     0.082321  d :     0.441961
      dxz     :     0.068366
      dyz     :     0.075215
      dx2y2   :     0.095289
      dxy     :     0.120770
      f0      :     0.005569  f :     0.049529
      f+1     :     0.004276
      f-1     :     0.004603
      f+2     :     0.007283
      f-2     :     0.009256
      f+3     :     0.009297
      f-3     :     0.009245
 46 C s       :     2.774277  s :     2.774277
      pz      :     1.011843  p :     3.000258
      px      :     0.997965
      py      :     0.990449
      dz2     :     0.057860  d :     0.419764
      dxz     :     0.075509
      dyz     :     0.095865
      dx2y2   :     0.086083
      dxy     :     0.104447
      f0      :     0.004614  f :     0.046067
      f+1     :     0.005725
      f-1     :     0.005767
      f+2     :     0.004692
      f-2     :     0.006242
      f+3     :     0.008299
      f-3     :     0.010728
 47 C s       :     2.797375  s :     2.797375
      pz      :     1.022748  p :     2.995160
      px      :     0.977013
      py      :     0.995399
      dz2     :     0.050110  d :     0.418167
      dxz     :     0.102307
      dyz     :     0.062893
      dx2y2   :     0.101833
      dxy     :     0.101024
      f0      :     0.004360  f :     0.042979
      f+1     :     0.004183
      f-1     :     0.003956
      f+2     :     0.006382
      f-2     :     0.006342
      f+3     :     0.007860
      f-3     :     0.009896
 48 C s       :     2.777211  s :     2.777211
      pz      :     1.011971  p :     3.001951
      px      :     0.995615
      py      :     0.994365
      dz2     :     0.056178  d :     0.420779
      dxz     :     0.068681
      dyz     :     0.101545
      dx2y2   :     0.090779
      dxy     :     0.103597
      f0      :     0.005097  f :     0.046332
      f+1     :     0.005051
      f-1     :     0.005479
      f+2     :     0.005321
      f-2     :     0.006355
      f+3     :     0.010884
      f-3     :     0.008145
 49 C s       :     2.763821  s :     2.763821
      pz      :     1.000982  p :     3.003677
      px      :     0.999622
      py      :     1.003073
      dz2     :     0.054760  d :     0.437554
      dxz     :     0.098830
      dyz     :     0.082695
      dx2y2   :     0.093051
      dxy     :     0.108219
      f0      :     0.004614  f :     0.049288
      f+1     :     0.006220
      f-1     :     0.006382
      f+2     :     0.004986
      f-2     :     0.006594
      f+3     :     0.011886
      f-3     :     0.008606
 50 H s       :     0.810286  s :     0.810286
      pz      :     0.037657  p :     0.071134
      px      :     0.016554
      py      :     0.016924
 51 H s       :     0.805527  s :     0.805527
      pz      :     0.020349  p :     0.061603
      px      :     0.020884
      py      :     0.020369
 52 H s       :     0.808154  s :     0.808154
      pz      :     0.031159  p :     0.061530
      px      :     0.012502
      py      :     0.017869
 53 H s       :     0.813536  s :     0.813536
      pz      :     0.023815  p :     0.066192
      px      :     0.021419
      py      :     0.020957
 54 H s       :     0.820890  s :     0.820890
      pz      :     0.029856  p :     0.059820
      px      :     0.018397
      py      :     0.011568
 55 H s       :     0.823085  s :     0.823085
      pz      :     0.019938  p :     0.057006
      px      :     0.024794
      py      :     0.012274
 56 H s       :     0.815373  s :     0.815373
      pz      :     0.032692  p :     0.065166
      px      :     0.013967
      py      :     0.018506
 57 H s       :     0.815598  s :     0.815598
      pz      :     0.025933  p :     0.062702
      px      :     0.014980
      py      :     0.021789
 58 H s       :     0.805761  s :     0.805761
      pz      :     0.029525  p :     0.060469
      px      :     0.018670
      py      :     0.012274
 59 H s       :     0.813440  s :     0.813440
      pz      :     0.026132  p :     0.065976
      px      :     0.019264
      py      :     0.020580
 60 C s       :     2.782254  s :     2.782254
      pz      :     1.011290  p :     3.010945
      px      :     0.999225
      py      :     1.000429
      dz2     :     0.064294  d :     0.411104
      dxz     :     0.085450
      dyz     :     0.071233
      dx2y2   :     0.087273
      dxy     :     0.102855
      f0      :     0.004662  f :     0.044801
      f+1     :     0.004061
      f-1     :     0.006708
      f+2     :     0.004558
      f-2     :     0.007652
      f+3     :     0.008048
      f-3     :     0.009110
 61 C s       :     2.787390  s :     2.787390
      pz      :     1.009685  p :     2.992017
      px      :     1.000968
      py      :     0.981364
      dz2     :     0.087806  d :     0.422343
      dxz     :     0.101880
      dyz     :     0.046075
      dx2y2   :     0.100836
      dxy     :     0.085746
      f0      :     0.005362  f :     0.045303
      f+1     :     0.007321
      f-1     :     0.003934
      f+2     :     0.006059
      f-2     :     0.007955
      f+3     :     0.009031
      f-3     :     0.005641
 62 C s       :     2.771503  s :     2.771503
      pz      :     1.007406  p :     3.002697
      px      :     0.998288
      py      :     0.997003
      dz2     :     0.099535  d :     0.427947
      dxz     :     0.051990
      dyz     :     0.092260
      dx2y2   :     0.103910
      dxy     :     0.080252
      f0      :     0.006057  f :     0.045840
      f+1     :     0.004896
      f-1     :     0.006491
      f+2     :     0.008571
      f-2     :     0.004716
      f+3     :     0.008841
      f-3     :     0.006268
 63 C s       :     2.785976  s :     2.785976
      pz      :     1.005544  p :     2.995843
      px      :     0.993715
      py      :     0.996585
      dz2     :     0.052667  d :     0.418240
      dxz     :     0.080608
      dyz     :     0.088035
      dx2y2   :     0.100237
      dxy     :     0.096693
      f0      :     0.004831  f :     0.044794
      f+1     :     0.004394
      f-1     :     0.004579
      f+2     :     0.006417
      f-2     :     0.005344
      f+3     :     0.009529
      f-3     :     0.009700
 64 C s       :     2.781330  s :     2.781330
      pz      :     1.010281  p :     3.002807
      px      :     0.996545
      py      :     0.995981
      dz2     :     0.050773  d :     0.403907
      dxz     :     0.089850
      dyz     :     0.085503
      dx2y2   :     0.098815
      dxy     :     0.078966
      f0      :     0.003652  f :     0.044215
      f+1     :     0.007097
      f-1     :     0.005978
      f+2     :     0.007132
      f-2     :     0.003660
      f+3     :     0.007480
      f-3     :     0.009217
 65 H s       :     0.812198  s :     0.812198
      pz      :     0.019853  p :     0.060435
      px      :     0.023575
      py      :     0.017007
 66 H s       :     0.818096  s :     0.818096
      pz      :     0.034621  p :     0.068079
      px      :     0.017141
      py      :     0.016317
 67 H s       :     0.808492  s :     0.808492
      pz      :     0.032904  p :     0.066565
      px      :     0.019546
      py      :     0.014115
 68 H s       :     0.815543  s :     0.815543
      pz      :     0.012171  p :     0.051402
      px      :     0.012088
      py      :     0.027142
 69 H s       :     0.812382  s :     0.812382
      pz      :     0.017227  p :     0.066722
      px      :     0.033575
      py      :     0.015920
 70 H s       :     0.814369  s :     0.814369
      pz      :     0.033850  p :     0.065892
      px      :     0.014723
      py      :     0.017320
 71 H s       :     0.814192  s :     0.814192
      pz      :     0.025078  p :     0.061645
      px      :     0.018934
      py      :     0.017634
 72 H s       :     0.816495  s :     0.816495
      pz      :     0.030425  p :     0.059870
      px      :     0.013829
      py      :     0.015616
 73 H s       :     0.810187  s :     0.810187
      pz      :     0.025133  p :     0.065913
      px      :     0.014394
      py      :     0.026386
 74 H s       :     0.814362  s :     0.814362
      pz      :     0.030880  p :     0.067389
      px      :     0.021486
      py      :     0.015023
 75 C s       :     2.769855  s :     2.769855
      pz      :     0.995886  p :     3.006688
      px      :     0.985381
      py      :     1.025421
      dz2     :     0.071415  d :     0.412061
      dxz     :     0.105646
      dyz     :     0.086940
      dx2y2   :     0.084743
      dxy     :     0.063317
      f0      :     0.009374  f :     0.044715
      f+1     :     0.007400
      f-1     :     0.003354
      f+2     :     0.006599
      f-2     :     0.006410
      f+3     :     0.004899
      f-3     :     0.006678
 76 C s       :     2.788714  s :     2.788714
      pz      :     0.989841  p :     3.002732
      px      :     0.986755
      py      :     1.026136
      dz2     :     0.083811  d :     0.383971
      dxz     :     0.079871
      dyz     :     0.078479
      dx2y2   :     0.058732
      dxy     :     0.083078
      f0      :     0.008365  f :     0.041601
      f+1     :     0.008247
      f-1     :     0.004965
      f+2     :     0.004940
      f-2     :     0.004790
      f+3     :     0.005751
      f-3     :     0.004543
 77 C s       :     2.765486  s :     2.765486
      pz      :     0.980221  p :     3.011359
      px      :     0.997835
      py      :     1.033303
      dz2     :     0.104692  d :     0.419732
      dxz     :     0.098514
      dyz     :     0.062840
      dx2y2   :     0.044745
      dxy     :     0.108940
      f0      :     0.006859  f :     0.045442
      f+1     :     0.010349
      f-1     :     0.006408
      f+2     :     0.004933
      f-2     :     0.006589
      f+3     :     0.006425
      f-3     :     0.003879
 78 C s       :     2.764551  s :     2.764551
      pz      :     0.994537  p :     3.004041
      px      :     0.994589
      py      :     1.014915
      dz2     :     0.070835  d :     0.431637
      dxz     :     0.100010
      dyz     :     0.096078
      dx2y2   :     0.091141
      dxy     :     0.073574
      f0      :     0.007461  f :     0.047766
      f+1     :     0.010217
      f-1     :     0.003195
      f+2     :     0.007565
      f-2     :     0.005538
      f+3     :     0.006627
      f-3     :     0.007163
 79 C s       :     2.770241  s :     2.770241
      pz      :     0.992634  p :     3.003597
      px      :     1.000840
      py      :     1.010123
      dz2     :     0.105867  d :     0.409594
      dxz     :     0.095665
      dyz     :     0.066874
      dx2y2   :     0.060933
      dxy     :     0.080254
      f0      :     0.006528  f :     0.046875
      f+1     :     0.009092
      f-1     :     0.007828
      f+2     :     0.008586
      f-2     :     0.006916
      f+3     :     0.003112
      f-3     :     0.004815
 80 H s       :     0.810454  s :     0.810454
      pz      :     0.020229  p :     0.070879
      px      :     0.016305
      py      :     0.034345
 81 H s       :     0.814870  s :     0.814870
      pz      :     0.023794  p :     0.069353
      px      :     0.019484
      py      :     0.026076
 82 H s       :     0.819394  s :     0.819394
      pz      :     0.020552  p :     0.070868
      px      :     0.017235
      py      :     0.033081
 83 H s       :     0.817695  s :     0.817695
      pz      :     0.015725  p :     0.062493
      px      :     0.020148
      py      :     0.026620
 84 H s       :     0.821033  s :     0.821033
      pz      :     0.018054  p :     0.073169
      px      :     0.022756
      py      :     0.032359
 85 H s       :     0.815995  s :     0.815995
      pz      :     0.017990  p :     0.070059
      px      :     0.023181
      py      :     0.028888
 86 H s       :     0.815607  s :     0.815607
      pz      :     0.020592  p :     0.069137
      px      :     0.016778
      py      :     0.031766
 87 H s       :     0.806135  s :     0.806135
      pz      :     0.024225  p :     0.065066
      px      :     0.015930
      py      :     0.024911
 88 H s       :     0.813980  s :     0.813980
      pz      :     0.016377  p :     0.071382
      px      :     0.029908
      py      :     0.025097
 89 H s       :     0.809257  s :     0.809257
      pz      :     0.014647  p :     0.062959
      px      :     0.014081
      py      :     0.034231


                      *****************************
                      * 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      6.2269     6.0000    -0.2269     4.0264     3.7028     0.3235
  1 C      6.1294     6.0000    -0.1294     3.9874     3.6648     0.3226
  2 C      6.1572     6.0000    -0.1572     4.0371     3.7200     0.3171
  3 C      6.1511     6.0000    -0.1511     4.0354     3.7224     0.3130
  4 C      6.1414     6.0000    -0.1414     4.0243     3.7102     0.3142
  5 H      0.9256     1.0000     0.0744     0.9820     0.9289     0.0531
  6 H      0.9108     1.0000     0.0892     0.9858     0.9323     0.0535
  7 H      0.9231     1.0000     0.0769     0.9869     0.9322     0.0548
  8 H      0.9340     1.0000     0.0660     0.9975     0.9454     0.0521
  9 H      0.9347     1.0000     0.0653     0.9931     0.9385     0.0546
 10 H      0.9128     1.0000     0.0872     0.9856     0.9358     0.0498
 11 H      0.9009     1.0000     0.0991     0.9840     0.9331     0.0509
 12 H      0.9194     1.0000     0.0806     0.9895     0.9394     0.0501
 13 H      0.9155     1.0000     0.0845     0.9859     0.9355     0.0504
 14 H      0.9151     1.0000     0.0849     0.9877     0.9381     0.0495
 15 C      6.1664     6.0000    -0.1664     4.0242     3.7056     0.3186
 16 C      6.1200     6.0000    -0.1200     3.9780     3.6537     0.3243
 17 C      6.2218     6.0000    -0.2218     4.0220     3.6947     0.3272
 18 C      6.1714     6.0000    -0.1714     4.0042     3.6698     0.3344
 19 C      6.1454     6.0000    -0.1454     4.0171     3.6953     0.3218
 20 H      0.9093     1.0000     0.0907     0.9838     0.9322     0.0515
 21 H      0.9163     1.0000     0.0837     0.9851     0.9338     0.0513
 22 H      0.9647     1.0000     0.0353     0.9995     0.9407     0.0587
 23 H      0.9163     1.0000     0.0837     0.9921     0.9380     0.0542
 24 H      0.9090     1.0000     0.0910     0.9824     0.9316     0.0508
 25 H      0.9059     1.0000     0.0941     0.9902     0.9413     0.0489
 26 H      0.9276     1.0000     0.0724     0.9934     0.9407     0.0527
 27 H      0.8886     1.0000     0.1114     0.9781     0.9264     0.0517
 28 H      0.9243     1.0000     0.0757     0.9921     0.9381     0.0540
 29 H      0.9178     1.0000     0.0822     0.9912     0.9401     0.0510
 30 C      6.2051     6.0000    -0.2051     3.9938     3.6666     0.3271
 31 C      6.1458     6.0000    -0.1458     3.9635     3.6436     0.3199
 32 C      6.1511     6.0000    -0.1511     4.0031     3.6874     0.3157
 33 C      6.1675     6.0000    -0.1675     4.0023     3.6821     0.3202
 34 C      6.1701     6.0000    -0.1701     4.0051     3.6820     0.3230
 35 H      0.9155     1.0000     0.0845     0.9860     0.9329     0.0531
 36 H      0.9121     1.0000     0.0879     0.9814     0.9268     0.0546
 37 H      0.9166     1.0000     0.0834     0.9859     0.9337     0.0522
 38 H      0.9206     1.0000     0.0794     0.9916     0.9401     0.0515
 39 H      0.9152     1.0000     0.0848     0.9872     0.9354     0.0518
 40 H      0.9231     1.0000     0.0769     0.9998     0.9502     0.0496
 41 H      0.9116     1.0000     0.0884     0.9818     0.9281     0.0537
 42 H      0.9122     1.0000     0.0878     0.9898     0.9391     0.0507
 43 H      0.9160     1.0000     0.0840     0.9895     0.9376     0.0519
 44 H      0.9143     1.0000     0.0857     0.9845     0.9295     0.0550
 45 C      6.1379     6.0000    -0.1379     4.0133     3.6957     0.3176
 46 C      6.1688     6.0000    -0.1688     4.0318     3.7124     0.3194
 47 C      6.2259     6.0000    -0.2259     3.9784     3.6392     0.3391
 48 C      6.1670     6.0000    -0.1670     4.0016     3.6769     0.3248
 49 C      6.1834     6.0000    -0.1834     4.0080     3.6855     0.3225
 50 H      0.8848     1.0000     0.1152     0.9751     0.9269     0.0482
 51 H      0.9214     1.0000     0.0786     0.9791     0.9255     0.0537
 52 H      0.9123     1.0000     0.0877     0.9823     0.9288     0.0535
 53 H      0.9043     1.0000     0.0957     0.9887     0.9381     0.0506
 54 H      0.9039     1.0000     0.0961     0.9766     0.9222     0.0545
 55 H      0.9136     1.0000     0.0864     0.9782     0.9212     0.0570
 56 H      0.9043     1.0000     0.0957     0.9818     0.9314     0.0504
 57 H      0.9142     1.0000     0.0858     0.9785     0.9257     0.0528
 58 H      0.9246     1.0000     0.0754     0.9906     0.9365     0.0541
 59 H      0.9308     1.0000     0.0692     1.0008     0.9455     0.0552
 60 C      6.2118     6.0000    -0.2118     3.9850     3.6547     0.3303
 61 C      6.1654     6.0000    -0.1654     3.9983     3.6653     0.3329
 62 C      6.1448     6.0000    -0.1448     4.0047     3.6861     0.3186
 63 C      6.2020     6.0000    -0.2020     4.0351     3.7096     0.3256
 64 C      6.1374     6.0000    -0.1374     4.0024     3.6811     0.3213
 65 H      0.9070     1.0000     0.0930     0.9818     0.9290     0.0528
 66 H      0.9279     1.0000     0.0721     0.9968     0.9426     0.0541
 67 H      0.9178     1.0000     0.0822     1.0042     0.9522     0.0520
 68 H      0.9228     1.0000     0.0772     0.9832     0.9245     0.0587
 69 H      0.9232     1.0000     0.0768     0.9906     0.9386     0.0520
 70 H      0.9009     1.0000     0.0991     0.9811     0.9309     0.0502
 71 H      0.9087     1.0000     0.0913     0.9818     0.9293     0.0525
 72 H      0.9108     1.0000     0.0892     0.9892     0.9359     0.0533
 73 H      0.9184     1.0000     0.0816     0.9892     0.9376     0.0516
 74 H      0.9050     1.0000     0.0950     0.9858     0.9358     0.0500
 75 C      6.1507     6.0000    -0.1507     3.9976     3.6822     0.3154
 76 C      6.1758     6.0000    -0.1758     4.0040     3.6793     0.3247
 77 C      6.1933     6.0000    -0.1933     3.9779     3.6579     0.3200
 78 C      6.1264     6.0000    -0.1264     3.9673     3.6484     0.3188
 79 C      6.1612     6.0000    -0.1612     4.0392     3.7233     0.3159
 80 H      0.9215     1.0000     0.0785     0.9891     0.9386     0.0505
 81 H      0.9120     1.0000     0.0880     0.9872     0.9371     0.0501
 82 H      0.9127     1.0000     0.0873     0.9900     0.9405     0.0495
 83 H      0.9123     1.0000     0.0877     0.9851     0.9329     0.0522
 84 H      0.9213     1.0000     0.0787     0.9837     0.9316     0.0522
 85 H      0.9193     1.0000     0.0807     0.9861     0.9355     0.0506
 86 H      0.9189     1.0000     0.0811     0.9905     0.9399     0.0506
 87 H      0.9486     1.0000     0.0514     1.0017     0.9470     0.0548
 88 H      0.9085     1.0000     0.0915     0.9921     0.9438     0.0483
 89 H      0.9169     1.0000     0.0831     0.9831     0.9314     0.0517

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9183 B(  0-C ,  4-C ) :   0.9038 B(  0-C ,  5-H ) :   0.9581 
B(  0-C ,  6-H ) :   0.9503 B(  1-C ,  2-C ) :   0.9074 B(  1-C ,  7-H ) :   0.9381 
B(  1-C ,  8-H ) :   0.9522 B(  2-C ,  3-C ) :   0.9191 B(  2-C ,  9-H ) :   0.9559 
B(  2-C , 10-H ) :   0.9575 B(  3-C ,  4-C ) :   0.9200 B(  3-C , 11-H ) :   0.9453 
B(  3-C , 12-H ) :   0.9626 B(  4-C , 13-H ) :   0.9521 B(  4-C , 14-H ) :   0.9644 
B( 15-C , 16-C ) :   0.8987 B( 15-C , 19-C ) :   0.9206 B( 15-C , 20-H ) :   0.9533 
B( 15-C , 21-H ) :   0.9514 B( 16-C , 17-C ) :   0.8977 B( 16-C , 22-H ) :   0.9644 
B( 16-C , 23-H ) :   0.9434 B( 17-C , 18-C ) :   0.8939 B( 17-C , 24-H ) :   0.9595 
B( 17-C , 25-H ) :   0.9564 B( 18-C , 19-C ) :   0.9121 B( 18-C , 26-H ) :   0.9586 
B( 18-C , 27-H ) :   0.9361 B( 19-C , 28-H ) :   0.9445 B( 19-C , 29-H ) :   0.9546 
B( 30-C , 31-C ) :   0.8875 B( 30-C , 34-C ) :   0.9101 B( 30-C , 35-H ) :   0.9524 
B( 30-C , 36-H ) :   0.9451 B( 31-C , 32-C ) :   0.9036 B( 31-C , 37-H ) :   0.9457 
B( 31-C , 38-H ) :   0.9580 B( 32-C , 33-C ) :   0.9077 B( 32-C , 39-H ) :   0.9477 
B( 32-C , 40-H ) :   0.9586 B( 33-C , 34-C ) :   0.9104 B( 33-C , 41-H ) :   0.9473 
B( 33-C , 42-H ) :   0.9490 B( 34-C , 43-H ) :   0.9488 B( 34-C , 44-H ) :   0.9443 
B( 45-C , 46-C ) :   0.9270 B( 45-C , 49-C ) :   0.9109 B( 45-C , 50-H ) :   0.9404 
B( 45-C , 51-H ) :   0.9487 B( 46-C , 47-C ) :   0.9039 B( 46-C , 52-H ) :   0.9548 
B( 46-C , 53-H ) :   0.9488 B( 47-C , 48-C ) :   0.8989 B( 47-C , 54-H ) :   0.9502 
B( 47-C , 55-H ) :   0.9465 B( 48-C , 49-C ) :   0.9099 B( 48-C , 56-H ) :   0.9492 
B( 48-C , 57-H ) :   0.9537 B( 49-C , 58-H ) :   0.9507 B( 49-C , 59-H ) :   0.9492 
B( 60-C , 61-C ) :   0.9000 B( 60-C , 64-C ) :   0.8986 B( 60-C , 65-H ) :   0.9416 
B( 60-C , 66-H ) :   0.9539 B( 61-C , 62-C ) :   0.9131 B( 61-C , 67-H ) :   0.9552 
B( 61-C , 68-H ) :   0.9372 B( 62-C , 63-C ) :   0.9163 B( 62-C , 69-H ) :   0.9539 
B( 62-C , 70-H ) :   0.9468 B( 63-C , 64-C ) :   0.9209 B( 63-C , 71-H ) :   0.9484 
B( 63-C , 72-H ) :   0.9474 B( 64-C , 73-H ) :   0.9543 B( 64-C , 74-H ) :   0.9497 
B( 75-C , 76-C ) :   0.9087 B( 75-C , 79-C ) :   0.9146 B( 75-C , 80-H ) :   0.9570 
B( 75-C , 81-H ) :   0.9515 B( 76-C , 77-C ) :   0.8962 B( 76-C , 82-H ) :   0.9529 
B( 76-C , 83-H ) :   0.9498 B( 77-C , 78-C ) :   0.8859 B( 77-C , 84-H ) :   0.9491 
B( 77-C , 85-H ) :   0.9639 B( 78-C , 79-C ) :   0.9091 B( 78-C , 86-H ) :   0.9507 
B( 78-C , 87-H ) :   0.9564 B( 79-C , 88-H ) :   0.9530 B( 79-C , 89-H ) :   0.9537 



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

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

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.268972
   1 C :   -0.191326
   2 C :   -0.212761
   3 C :   -0.200476
   4 C :   -0.199781
   5 H :    0.101781
   6 H :    0.116328
   7 H :    0.104454
   8 H :    0.100531
   9 H :    0.097621
  10 H :    0.111357
  11 H :    0.119643
  12 H :    0.106576
  13 H :    0.108909
  14 H :    0.109625
  15 C :   -0.215908
  16 C :   -0.184450
  17 C :   -0.264867
  18 C :   -0.223394
  19 C :   -0.204763
  20 H :    0.114090
  21 H :    0.109585
  22 H :    0.071450
  23 H :    0.108454
  24 H :    0.120303
  25 H :    0.117983
  26 H :    0.105152
  27 H :    0.129336
  28 H :    0.104336
  29 H :    0.109033
  30 C :   -0.243021
  31 C :   -0.200700
  32 C :   -0.207018
  33 C :   -0.214942
  34 C :   -0.216170
  35 H :    0.108902
  36 H :    0.109847
  37 H :    0.108280
  38 H :    0.103557
  39 H :    0.109139
  40 H :    0.105830
  41 H :    0.110415
  42 H :    0.113040
  43 H :    0.108419
  44 H :    0.108398
  45 C :   -0.204546
  46 C :   -0.210602
  47 C :   -0.269001
  48 C :   -0.216896
  49 C :   -0.228547
  50 H :    0.137520
  51 H :    0.104376
  52 H :    0.111946
  53 H :    0.118594
  54 H :    0.118380
  55 H :    0.112267
  56 H :    0.116957
  57 H :    0.111811
  58 H :    0.102052
  59 H :    0.096846
  60 C :   -0.257081
  61 C :   -0.213891
  62 C :   -0.201246
  63 C :   -0.238379
  64 C :   -0.187392
  65 H :    0.116412
  66 H :    0.095071
  67 H :    0.108724
  68 H :    0.101389
  69 H :    0.104439
  70 H :    0.120355
  71 H :    0.113030
  72 H :    0.112249
  73 H :    0.106186
  74 H :    0.115223
  75 C :   -0.205530
  76 C :   -0.223690
  77 C :   -0.243617
  78 C :   -0.191998
  79 C :   -0.209045
  80 H :    0.106071
  81 H :    0.112686
  82 H :    0.111865
  83 H :    0.111919
  84 H :    0.106623
  85 H :    0.108344
  86 H :    0.108780
  87 H :    0.085614
  88 H :    0.114548
  89 H :    0.107356
Sum of atomic charges:    0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.283123
   1 C :   -0.269146
   2 C :   -0.259992
   3 C :   -0.246425
   4 C :   -0.257719
   5 H :    0.132049
   6 H :    0.133828
   7 H :    0.142938
   8 H :    0.132340
   9 H :    0.133241
  10 H :    0.124284
  11 H :    0.133780
  12 H :    0.132010
  13 H :    0.122594
  14 H :    0.128310
  15 C :   -0.272335
  16 C :   -0.278843
  17 C :   -0.241687
  18 C :   -0.234919
  19 C :   -0.256020
  20 H :    0.134403
  21 H :    0.127183
  22 H :    0.143173
  23 H :    0.134680
  24 H :    0.122148
  25 H :    0.115970
  26 H :    0.124343
  27 H :    0.129539
  28 H :    0.131053
  29 H :    0.128484
  30 C :   -0.271967
  31 C :   -0.267725
  32 C :   -0.261525
  33 C :   -0.265292
  34 C :   -0.269012
  35 H :    0.134648
  36 H :    0.135693
  37 H :    0.135098
  38 H :    0.127490
  39 H :    0.137525
  40 H :    0.120325
  41 H :    0.138733
  42 H :    0.130023
  43 H :    0.130494
  44 H :    0.142512
  45 C :   -0.273885
  46 C :   -0.260527
  47 C :   -0.274124
  48 C :   -0.266212
  49 C :   -0.274639
  50 H :    0.126434
  51 H :    0.143535
  52 H :    0.140531
  53 H :    0.129675
  54 H :    0.130204
  55 H :    0.131975
  56 H :    0.128686
  57 H :    0.131726
  58 H :    0.143928
  59 H :    0.129460
  60 C :   -0.269342
  61 C :   -0.267138
  62 C :   -0.267642
  63 C :   -0.264288
  64 C :   -0.251261
  65 H :    0.137547
  66 H :    0.122347
  67 H :    0.133574
  68 H :    0.146801
  69 H :    0.131171
  70 H :    0.128628
  71 H :    0.134032
  72 H :    0.134834
  73 H :    0.133730
  74 H :    0.127121
  75 C :   -0.251856
  76 C :   -0.235367
  77 C :   -0.261223
  78 C :   -0.267175
  79 C :   -0.248768
  80 H :    0.127931
  81 H :    0.125353
  82 H :    0.118652
  83 H :    0.130183
  84 H :    0.114502
  85 H :    0.122875
  86 H :    0.124483
  87 H :    0.139260
  88 H :    0.123184
  89 H :    0.137923

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.765462  s :     2.765462
      pz      :     1.020347  p :     3.019827
      px      :     0.997753
      py      :     1.001727
      dz2     :     0.047801  d :     0.448376
      dxz     :     0.105444
      dyz     :     0.081980
      dx2y2   :     0.100743
      dxy     :     0.112408
      f0      :     0.004654  f :     0.049459
      f+1     :     0.004534
      f-1     :     0.004857
      f+2     :     0.007054
      f-2     :     0.007744
      f+3     :     0.012894
      f-3     :     0.007720
  1 C s       :     2.771855  s :     2.771855
      pz      :     1.007340  p :     3.020090
      px      :     1.000241
      py      :     1.012509
      dz2     :     0.075262  d :     0.429457
      dxz     :     0.065658
      dyz     :     0.100565
      dx2y2   :     0.095221
      dxy     :     0.092751
      f0      :     0.005073  f :     0.047743
      f+1     :     0.005366
      f-1     :     0.007531
      f+2     :     0.006991
      f-2     :     0.005228
      f+3     :     0.008986
      f-3     :     0.008568
  2 C s       :     2.767682  s :     2.767682
      pz      :     1.021430  p :     3.026346
      px      :     1.008535
      py      :     0.996381
      dz2     :     0.104923  d :     0.418962
      dxz     :     0.064914
      dyz     :     0.058783
      dx2y2   :     0.090441
      dxy     :     0.099901
      f0      :     0.006549  f :     0.047001
      f+1     :     0.006096
      f-1     :     0.003714
      f+2     :     0.006720
      f-2     :     0.008609
      f+3     :     0.007821
      f-3     :     0.007491
  3 C s       :     2.767152  s :     2.767152
      pz      :     1.017553  p :     3.020770
      px      :     1.001597
      py      :     1.001620
      dz2     :     0.084424  d :     0.411833
      dxz     :     0.046262
      dyz     :     0.095915
      dx2y2   :     0.107994
      dxy     :     0.077237
      f0      :     0.005040  f :     0.046670
      f+1     :     0.004854
      f-1     :     0.008236
      f+2     :     0.005446
      f-2     :     0.007516
      f+3     :     0.007054
      f-3     :     0.008523
  4 C s       :     2.759882  s :     2.759882
      pz      :     1.018736  p :     3.026848
      px      :     1.007805
      py      :     1.000306
      dz2     :     0.097496  d :     0.423232
      dxz     :     0.090879
      dyz     :     0.049917
      dx2y2   :     0.109729
      dxy     :     0.075211
      f0      :     0.006932  f :     0.047757
      f+1     :     0.006661
      f-1     :     0.004505
      f+2     :     0.007550
      f-2     :     0.005576
      f+3     :     0.007893
      f-3     :     0.008639
  5 H s       :     0.801455  s :     0.801455
      pz      :     0.024485  p :     0.066496
      px      :     0.021053
      py      :     0.020958
  6 H s       :     0.802262  s :     0.802262
      pz      :     0.030302  p :     0.063911
      px      :     0.019827
      py      :     0.013782
  7 H s       :     0.796325  s :     0.796325
      pz      :     0.029654  p :     0.060736
      px      :     0.013056
      py      :     0.018025
  8 H s       :     0.800412  s :     0.800412
      pz      :     0.017422  p :     0.067248
      px      :     0.032586
      py      :     0.017239
  9 H s       :     0.803443  s :     0.803443
      pz      :     0.015870  p :     0.063316
      px      :     0.017524
      py      :     0.029922
 10 H s       :     0.803587  s :     0.803587
      pz      :     0.037650  p :     0.072128
      px      :     0.017370
      py      :     0.017108
 11 H s       :     0.801665  s :     0.801665
      pz      :     0.015162  p :     0.064554
      px      :     0.035128
      py      :     0.014265
 12 H s       :     0.795821  s :     0.795821
      pz      :     0.033480  p :     0.072169
      px      :     0.017210
      py      :     0.021480
 13 H s       :     0.805160  s :     0.805160
      pz      :     0.036479  p :     0.072246
      px      :     0.018935
      py      :     0.016832
 14 H s       :     0.802109  s :     0.802109
      pz      :     0.018184  p :     0.069581
      px      :     0.016399
      py      :     0.034997
 15 C s       :     2.768122  s :     2.768122
      pz      :     0.999394  p :     3.027718
      px      :     0.993027
      py      :     1.035296
      dz2     :     0.105830  d :     0.430066
      dxz     :     0.107097
      dyz     :     0.078681
      dx2y2   :     0.053276
      dxy     :     0.085182
      f0      :     0.006975  f :     0.046430
      f+1     :     0.011407
      f-1     :     0.007066
      f+2     :     0.006141
      f-2     :     0.006147
      f+3     :     0.004787
      f-3     :     0.003907
 16 C s       :     2.778858  s :     2.778858
      pz      :     1.003566  p :     3.030577
      px      :     1.002369
      py      :     1.024642
      dz2     :     0.086798  d :     0.422275
      dxz     :     0.111454
      dyz     :     0.084807
      dx2y2   :     0.073446
      dxy     :     0.065771
      f0      :     0.009372  f :     0.047134
      f+1     :     0.009158
      f-1     :     0.006151
      f+2     :     0.005605
      f-2     :     0.005245
      f+3     :     0.004288
      f-3     :     0.007315
 17 C s       :     2.784344  s :     2.784344
      pz      :     0.982718  p :     3.032283
      px      :     0.995491
      py      :     1.054073
      dz2     :     0.066405  d :     0.383456
      dxz     :     0.090373
      dyz     :     0.079729
      dx2y2   :     0.069043
      dxy     :     0.077905
      f0      :     0.008027  f :     0.041604
      f+1     :     0.007119
      f-1     :     0.003664
      f+2     :     0.006903
      f-2     :     0.003841
      f+3     :     0.005580
      f-3     :     0.006469
 18 C s       :     2.810139  s :     2.810139
      pz      :     0.976124  p :     3.025315
      px      :     1.009614
      py      :     1.039577
      dz2     :     0.097355  d :     0.361011
      dxz     :     0.078142
      dyz     :     0.055825
      dx2y2   :     0.049478
      dxy     :     0.080211
      f0      :     0.004956  f :     0.038455
      f+1     :     0.007990
      f-1     :     0.006141
      f+2     :     0.005948
      f-2     :     0.005403
      f+3     :     0.004756
      f-3     :     0.003262
 19 C s       :     2.785066  s :     2.785066
      pz      :     1.004848  p :     3.027039
      px      :     0.992953
      py      :     1.029238
      dz2     :     0.077970  d :     0.400150
      dxz     :     0.087025
      dyz     :     0.070853
      dx2y2   :     0.096956
      dxy     :     0.067346
      f0      :     0.004893  f :     0.043765
      f+1     :     0.009272
      f-1     :     0.004785
      f+2     :     0.006428
      f-2     :     0.006787
      f+3     :     0.004494
      f-3     :     0.007108
 20 H s       :     0.799185  s :     0.799185
      pz      :     0.016342  p :     0.066413
      px      :     0.018101
      py      :     0.031970
 21 H s       :     0.803566  s :     0.803566
      pz      :     0.016959  p :     0.069251
      px      :     0.026765
      py      :     0.025526
 22 H s       :     0.793486  s :     0.793486
      pz      :     0.015366  p :     0.063341
      px      :     0.015435
      py      :     0.032540
 23 H s       :     0.800507  s :     0.800507
      pz      :     0.022277  p :     0.064813
      px      :     0.021144
      py      :     0.021392
 24 H s       :     0.806896  s :     0.806896
      pz      :     0.020025  p :     0.070956
      px      :     0.019488
      py      :     0.031443
 25 H s       :     0.807055  s :     0.807055
      pz      :     0.027252  p :     0.076974
      px      :     0.018743
      py      :     0.030979
 26 H s       :     0.804862  s :     0.804862
      pz      :     0.016517  p :     0.070796
      px      :     0.027395
      py      :     0.026884
 27 H s       :     0.807924  s :     0.807924
      pz      :     0.013472  p :     0.062538
      px      :     0.016523
      py      :     0.032542
 28 H s       :     0.805377  s :     0.805377
      pz      :     0.015707  p :     0.063570
      px      :     0.013208
      py      :     0.034655
 29 H s       :     0.800895  s :     0.800895
      pz      :     0.030226  p :     0.070621
      px      :     0.016675
      py      :     0.023720
 30 C s       :     2.793932  s :     2.793932
      pz      :     1.010258  p :     3.016949
      px      :     1.002727
      py      :     1.003963
      dz2     :     0.080609  d :     0.414361
      dxz     :     0.074870
      dyz     :     0.064925
      dx2y2   :     0.086619
      dxy     :     0.107338
      f0      :     0.006477  f :     0.046726
      f+1     :     0.003324
      f-1     :     0.005012
      f+2     :     0.006368
      f-2     :     0.007828
      f+3     :     0.010583
      f-3     :     0.007134
 31 C s       :     2.775872  s :     2.775872
      pz      :     1.010493  p :     3.026983
      px      :     1.008214
      py      :     1.008275
      dz2     :     0.085445  d :     0.417304
      dxz     :     0.087383
      dyz     :     0.053814
      dx2y2   :     0.107193
      dxy     :     0.083469
      f0      :     0.006369  f :     0.047565
      f+1     :     0.006738
      f-1     :     0.003751
      f+2     :     0.007863
      f-2     :     0.006188
      f+3     :     0.008241
      f-3     :     0.008415
 32 C s       :     2.768067  s :     2.768067
      pz      :     1.011477  p :     3.033922
      px      :     1.009418
      py      :     1.013026
      dz2     :     0.057248  d :     0.412408
      dxz     :     0.106316
      dyz     :     0.085631
      dx2y2   :     0.072545
      dxy     :     0.090668
      f0      :     0.004463  f :     0.047129
      f+1     :     0.006989
      f-1     :     0.008462
      f+2     :     0.005462
      f-2     :     0.006724
      f+3     :     0.006241
      f-3     :     0.008789
 33 C s       :     2.782675  s :     2.782675
      pz      :     1.004655  p :     3.020099
      px      :     1.004558
      py      :     1.010885
      dz2     :     0.107993  d :     0.415934
      dxz     :     0.078008
      dyz     :     0.047951
      dx2y2   :     0.090702
      dxy     :     0.091280
      f0      :     0.003998  f :     0.046585
      f+1     :     0.007418
      f-1     :     0.005588
      f+2     :     0.007626
      f-2     :     0.008008
      f+3     :     0.007959
      f-3     :     0.005987
 34 C s       :     2.790571  s :     2.790571
      pz      :     1.012500  p :     3.018232
      px      :     1.003153
      py      :     1.002579
      dz2     :     0.056381  d :     0.415324
      dxz     :     0.083357
      dyz     :     0.101498
      dx2y2   :     0.100687
      dxy     :     0.073401
      f0      :     0.005086  f :     0.044884
      f+1     :     0.005643
      f-1     :     0.006990
      f+2     :     0.006588
      f-2     :     0.005307
      f+3     :     0.007901
      f-3     :     0.007369
 35 H s       :     0.802867  s :     0.802867
      pz      :     0.034809  p :     0.062485
      px      :     0.014378
      py      :     0.013299
 36 H s       :     0.807323  s :     0.807323
      pz      :     0.016063  p :     0.056984
      px      :     0.021137
      py      :     0.019784
 37 H s       :     0.800011  s :     0.800011
      pz      :     0.017876  p :     0.064890
      px      :     0.014845
      py      :     0.032169
 38 H s       :     0.803235  s :     0.803235
      pz      :     0.036071  p :     0.069275
      px      :     0.017771
      py      :     0.015433
 39 H s       :     0.798062  s :     0.798062
      pz      :     0.027893  p :     0.064413
      px      :     0.017956
      py      :     0.018564
 40 H s       :     0.803907  s :     0.803907
      pz      :     0.026961  p :     0.075768
      px      :     0.028129
      py      :     0.020677
 41 H s       :     0.802849  s :     0.802849
      pz      :     0.031973  p :     0.058418
      px      :     0.012908
      py      :     0.013537
 42 H s       :     0.802530  s :     0.802530
      pz      :     0.014583  p :     0.067447
      px      :     0.018552
      py      :     0.034312
 43 H s       :     0.802820  s :     0.802820
      pz      :     0.020237  p :     0.066686
      px      :     0.031101
      py      :     0.015348
 44 H s       :     0.799809  s :     0.799809
      pz      :     0.023478  p :     0.057679
      px      :     0.011759
      py      :     0.022442
 45 C s       :     2.758886  s :     2.758886
      pz      :     1.027314  p :     3.033339
      px      :     1.003740
      py      :     1.002285
      dz2     :     0.078550  d :     0.432421
      dxz     :     0.067069
      dyz     :     0.074191
      dx2y2   :     0.093741
      dxy     :     0.118869
      f0      :     0.005373  f :     0.049238
      f+1     :     0.004287
      f-1     :     0.004569
      f+2     :     0.007412
      f-2     :     0.009095
      f+3     :     0.009286
      f-3     :     0.009218
 46 C s       :     2.780114  s :     2.780114
      pz      :     1.025311  p :     3.024900
      px      :     1.000883
      py      :     0.998706
      dz2     :     0.055492  d :     0.409700
      dxz     :     0.074170
      dyz     :     0.092886
      dx2y2   :     0.084784
      dxy     :     0.102368
      f0      :     0.004601  f :     0.045813
      f+1     :     0.005684
      f-1     :     0.005594
      f+2     :     0.004706
      f-2     :     0.006167
      f+3     :     0.008215
      f-3     :     0.010844
 47 C s       :     2.803549  s :     2.803549
      pz      :     1.040734  p :     3.019534
      px      :     0.984174
      py      :     0.994625
      dz2     :     0.047208  d :     0.408354
      dxz     :     0.097491
      dyz     :     0.063767
      dx2y2   :     0.101505
      dxy     :     0.098382
      f0      :     0.004302  f :     0.042687
      f+1     :     0.003992
      f-1     :     0.004010
      f+2     :     0.006249
      f-2     :     0.006371
      f+3     :     0.007794
      f-3     :     0.009969
 48 C s       :     2.783402  s :     2.783402
      pz      :     1.025286  p :     3.026132
      px      :     0.997819
      py      :     1.003027
      dz2     :     0.052743  d :     0.410637
      dxz     :     0.069387
      dyz     :     0.097501
      dx2y2   :     0.090852
      dxy     :     0.100154
      f0      :     0.005088  f :     0.046041
      f+1     :     0.005073
      f-1     :     0.005218
      f+2     :     0.005206
      f-2     :     0.006395
      f+3     :     0.010970
      f-3     :     0.008091
 49 C s       :     2.770091  s :     2.770091
      pz      :     1.014156  p :     3.027777
      px      :     1.007546
      py      :     1.006075
      dz2     :     0.052399  d :     0.427755
      dxz     :     0.095165
      dyz     :     0.081470
      dx2y2   :     0.092140
      dxy     :     0.106581
      f0      :     0.004618  f :     0.049016
      f+1     :     0.006027
      f-1     :     0.006314
      f+2     :     0.004969
      f-2     :     0.006513
      f+3     :     0.012027
      f-3     :     0.008548
 50 H s       :     0.801166  s :     0.801166
      pz      :     0.037648  p :     0.072401
      px      :     0.017214
      py      :     0.017539
 51 H s       :     0.793355  s :     0.793355
      pz      :     0.020754  p :     0.063110
      px      :     0.021439
      py      :     0.020916
 52 H s       :     0.796806  s :     0.796806
      pz      :     0.031173  p :     0.062662
      px      :     0.013127
      py      :     0.018363
 53 H s       :     0.802927  s :     0.802927
      pz      :     0.024172  p :     0.067398
      px      :     0.021778
      py      :     0.021447
 54 H s       :     0.808852  s :     0.808852
      pz      :     0.030042  p :     0.060944
      px      :     0.018717
      py      :     0.012185
 55 H s       :     0.809847  s :     0.809847
      pz      :     0.020375  p :     0.058179
      px      :     0.024970
      py      :     0.012834
 56 H s       :     0.804880  s :     0.804880
      pz      :     0.032672  p :     0.066434
      px      :     0.014634
      py      :     0.019129
 57 H s       :     0.804294  s :     0.804294
      pz      :     0.026121  p :     0.063980
      px      :     0.015570
      py      :     0.022289
 58 H s       :     0.794365  s :     0.794365
      pz      :     0.029593  p :     0.061707
      px      :     0.019201
      py      :     0.012913
 59 H s       :     0.803237  s :     0.803237
      pz      :     0.026470  p :     0.067303
      px      :     0.019862
      py      :     0.020971
 60 C s       :     2.788907  s :     2.788907
      pz      :     1.022589  p :     3.035231
      px      :     1.007422
      py      :     1.005220
      dz2     :     0.061765  d :     0.400691
      dxz     :     0.082604
      dyz     :     0.069354
      dx2y2   :     0.087255
      dxy     :     0.099712
      f0      :     0.004567  f :     0.044512
      f+1     :     0.003956
      f-1     :     0.006687
      f+2     :     0.004501
      f-2     :     0.007593
      f+3     :     0.008182
      f-3     :     0.009027
 61 C s       :     2.793905  s :     2.793905
      pz      :     1.018210  p :     3.016044
      px      :     1.004330
      py      :     0.993504
      dz2     :     0.085218  d :     0.412180
      dxz     :     0.098729
      dyz     :     0.045471
      dx2y2   :     0.099226
      dxy     :     0.083536
      f0      :     0.005331  f :     0.045009
      f+1     :     0.007119
      f-1     :     0.003965
      f+2     :     0.005995
      f-2     :     0.008008
      f+3     :     0.008999
      f-3     :     0.005592
 62 C s       :     2.777485  s :     2.777485
      pz      :     1.016558  p :     3.026396
      px      :     1.008417
      py      :     1.001421
      dz2     :     0.096704  d :     0.418225
      dxz     :     0.049115
      dyz     :     0.092104
      dx2y2   :     0.099609
      dxy     :     0.080693
      f0      :     0.006002  f :     0.045536
      f+1     :     0.004912
      f-1     :     0.006321
      f+2     :     0.008576
      f-2     :     0.004720
      f+3     :     0.008837
      f-3     :     0.006168
 63 C s       :     2.791977  s :     2.791977
      pz      :     1.020513  p :     3.019617
      px      :     0.998644
      py      :     1.000460
      dz2     :     0.048985  d :     0.408146
      dxz     :     0.078994
      dyz     :     0.086274
      dx2y2   :     0.096713
      dxy     :     0.097179
      f0      :     0.004800  f :     0.044548
      f+1     :     0.004303
      f-1     :     0.004419
      f+2     :     0.006474
      f-2     :     0.005226
      f+3     :     0.009600
      f-3     :     0.009727
 64 C s       :     2.787434  s :     2.787434
      pz      :     1.021342  p :     3.026280
      px      :     1.000940
      py      :     1.003998
      dz2     :     0.049417  d :     0.393611
      dxz     :     0.088165
      dyz     :     0.081417
      dx2y2   :     0.095320
      dxy     :     0.079292
      f0      :     0.003632  f :     0.043937
      f+1     :     0.006974
      f-1     :     0.005971
      f+2     :     0.006988
      f-2     :     0.003638
      f+3     :     0.007409
      f-3     :     0.009324
 65 H s       :     0.800807  s :     0.800807
      pz      :     0.020213  p :     0.061646
      px      :     0.023947
      py      :     0.017486
 66 H s       :     0.808267  s :     0.808267
      pz      :     0.034621  p :     0.069386
      px      :     0.017833
      py      :     0.016932
 67 H s       :     0.798890  s :     0.798890
      pz      :     0.032849  p :     0.067537
      px      :     0.019898
      py      :     0.014790
 68 H s       :     0.800521  s :     0.800521
      pz      :     0.012593  p :     0.052677
      px      :     0.012597
      py      :     0.027487
 69 H s       :     0.800623  s :     0.800623
      pz      :     0.017757  p :     0.068206
      px      :     0.033832
      py      :     0.016617
 70 H s       :     0.804268  s :     0.804268
      pz      :     0.033892  p :     0.067104
      px      :     0.015363
      py      :     0.017849
 71 H s       :     0.803236  s :     0.803236
      pz      :     0.025341  p :     0.062733
      px      :     0.019344
      py      :     0.018048
 72 H s       :     0.804071  s :     0.804071
      pz      :     0.030513  p :     0.061095
      px      :     0.014416
      py      :     0.016165
 73 H s       :     0.799128  s :     0.799128
      pz      :     0.025316  p :     0.067142
      px      :     0.015026
      py      :     0.026800
 74 H s       :     0.804289  s :     0.804289
      pz      :     0.030967  p :     0.068590
      px      :     0.021919
      py      :     0.015704
 75 C s       :     2.775374  s :     2.775374
      pz      :     1.003602  p :     3.030150
      px      :     0.987688
      py      :     1.038861
      dz2     :     0.070567  d :     0.401952
      dxz     :     0.103557
      dyz     :     0.084066
      dx2y2   :     0.080317
      dxy     :     0.063444
      f0      :     0.009358  f :     0.044380
      f+1     :     0.007288
      f-1     :     0.003405
      f+2     :     0.006474
      f-2     :     0.006361
      f+3     :     0.004852
      f-3     :     0.006642
 76 C s       :     2.794698  s :     2.794698
      pz      :     0.992754  p :     3.025513
      px      :     0.992161
      py      :     1.040598
      dz2     :     0.080145  d :     0.373776
      dxz     :     0.080213
      dyz     :     0.077175
      dx2y2   :     0.055230
      dxy     :     0.081012
      f0      :     0.008315  f :     0.041380
      f+1     :     0.008287
      f-1     :     0.005037
      f+2     :     0.004908
      f-2     :     0.004678
      f+3     :     0.005599
      f-3     :     0.004555
 77 C s       :     2.771346  s :     2.771346
      pz      :     0.984862  p :     3.034932
      px      :     1.002179
      py      :     1.047891
      dz2     :     0.100662  d :     0.409838
      dxz     :     0.098000
      dyz     :     0.063100
      dx2y2   :     0.042479
      dxy     :     0.105597
      f0      :     0.006683  f :     0.045108
      f+1     :     0.010474
      f-1     :     0.006431
      f+2     :     0.004921
      f-2     :     0.006489
      f+3     :     0.006192
      f-3     :     0.003917
 78 C s       :     2.770365  s :     2.770365
      pz      :     1.002373  p :     3.027424
      px      :     0.995895
      py      :     1.029156
      dz2     :     0.070952  d :     0.421934
      dxz     :     0.097964
      dyz     :     0.091638
      dx2y2   :     0.087157
      dxy     :     0.074224
      f0      :     0.007386  f :     0.047452
      f+1     :     0.010305
      f-1     :     0.003133
      f+2     :     0.007343
      f-2     :     0.005556
      f+3     :     0.006573
      f-3     :     0.007156
 79 C s       :     2.775852  s :     2.775852
      pz      :     0.994894  p :     3.026836
      px      :     1.008052
      py      :     1.023890
      dz2     :     0.103803  d :     0.399413
      dxz     :     0.092226
      dyz     :     0.067797
      dx2y2   :     0.058314
      dxy     :     0.077273
      f0      :     0.006645  f :     0.046667
      f+1     :     0.008994
      f-1     :     0.007737
      f+2     :     0.008603
      f-2     :     0.006987
      f+3     :     0.003034
      f-3     :     0.004667
 80 H s       :     0.799834  s :     0.799834
      pz      :     0.020865  p :     0.072235
      px      :     0.016934
      py      :     0.034436
 81 H s       :     0.803975  s :     0.803975
      pz      :     0.024246  p :     0.070672
      px      :     0.019960
      py      :     0.026466
 82 H s       :     0.809299  s :     0.809299
      pz      :     0.021028  p :     0.072049
      px      :     0.017834
      py      :     0.033187
 83 H s       :     0.806185  s :     0.806185
      pz      :     0.016244  p :     0.063632
      px      :     0.020560
      py      :     0.026829
 84 H s       :     0.810854  s :     0.810854
      pz      :     0.018713  p :     0.074644
      px      :     0.023269
      py      :     0.032661
 85 H s       :     0.805660  s :     0.805660
      pz      :     0.018637  p :     0.071465
      px      :     0.023595
      py      :     0.029233
 86 H s       :     0.805009  s :     0.805009
      pz      :     0.021147  p :     0.070507
      px      :     0.017353
      py      :     0.032007
 87 H s       :     0.794310  s :     0.794310
      pz      :     0.024750  p :     0.066430
      px      :     0.016468
      py      :     0.025212
 88 H s       :     0.804210  s :     0.804210
      pz      :     0.016975  p :     0.072606
      px      :     0.030205
      py      :     0.025426
 89 H s       :     0.797918  s :     0.797918
      pz      :     0.015200  p :     0.064159
      px      :     0.014727
      py      :     0.034233


                      *****************************
                      * 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      6.2690     6.0000    -0.2690     4.0032     3.6843     0.3189
  1 C      6.1913     6.0000    -0.1913     3.9797     3.6614     0.3183
  2 C      6.2128     6.0000    -0.2128     4.0274     3.7143     0.3131
  3 C      6.2005     6.0000    -0.2005     4.0198     3.7107     0.3091
  4 C      6.1998     6.0000    -0.1998     4.0098     3.6992     0.3105
  5 H      0.8982     1.0000     0.1018     0.9724     0.9205     0.0520
  6 H      0.8837     1.0000     0.1163     0.9771     0.9249     0.0522
  7 H      0.8955     1.0000     0.1045     0.9770     0.9237     0.0534
  8 H      0.8995     1.0000     0.1005     0.9870     0.9364     0.0506
  9 H      0.9024     1.0000     0.0976     0.9844     0.9311     0.0532
 10 H      0.8886     1.0000     0.1114     0.9767     0.9279     0.0487
 11 H      0.8804     1.0000     0.1196     0.9769     0.9269     0.0500
 12 H      0.8934     1.0000     0.1066     0.9786     0.9295     0.0491
 13 H      0.8911     1.0000     0.1089     0.9817     0.9323     0.0494
 14 H      0.8904     1.0000     0.1096     0.9776     0.9291     0.0485
 15 C      6.2159     6.0000    -0.2159     4.0078     3.6934     0.3144
 16 C      6.1845     6.0000    -0.1845     3.9763     3.6563     0.3200
 17 C      6.2649     6.0000    -0.2649     3.9988     3.6758     0.3230
 18 C      6.2234     6.0000    -0.2234     3.9860     3.6555     0.3305
 19 C      6.2048     6.0000    -0.2048     4.0027     3.6849     0.3178
 20 H      0.8859     1.0000     0.1141     0.9744     0.9239     0.0505
 21 H      0.8904     1.0000     0.1096     0.9761     0.9259     0.0502
 22 H      0.9285     1.0000     0.0715     0.9906     0.9334     0.0572
 23 H      0.8915     1.0000     0.1085     0.9843     0.9314     0.0529
 24 H      0.8797     1.0000     0.1203     0.9738     0.9243     0.0494
 25 H      0.8820     1.0000     0.1180     0.9813     0.9335     0.0478
 26 H      0.8948     1.0000     0.1052     0.9829     0.9315     0.0513
 27 H      0.8707     1.0000     0.1293     0.9728     0.9219     0.0508
 28 H      0.8957     1.0000     0.1043     0.9871     0.9343     0.0528
 29 H      0.8910     1.0000     0.1090     0.9797     0.9298     0.0499
 30 C      6.2430     6.0000    -0.2430     3.9727     3.6501     0.3226
 31 C      6.2007     6.0000    -0.2007     3.9517     3.6360     0.3157
 32 C      6.2070     6.0000    -0.2070     3.9864     3.6748     0.3117
 33 C      6.2149     6.0000    -0.2149     3.9884     3.6725     0.3159
 34 C      6.2162     6.0000    -0.2162     3.9890     3.6703     0.3187
 35 H      0.8911     1.0000     0.1089     0.9785     0.9265     0.0521
 36 H      0.8902     1.0000     0.1098     0.9745     0.9208     0.0537
 37 H      0.8917     1.0000     0.1083     0.9780     0.9269     0.0511
 38 H      0.8964     1.0000     0.1036     0.9861     0.9357     0.0503
 39 H      0.8909     1.0000     0.1091     0.9789     0.9282     0.0507
 40 H      0.8942     1.0000     0.1058     0.9937     0.9453     0.0483
 41 H      0.8896     1.0000     0.1104     0.9743     0.9216     0.0527
 42 H      0.8870     1.0000     0.1130     0.9810     0.9314     0.0496
 43 H      0.8916     1.0000     0.1084     0.9805     0.9297     0.0508
 44 H      0.8916     1.0000     0.1084     0.9774     0.9234     0.0540
 45 C      6.2045     6.0000    -0.2045     4.0167     3.7034     0.3133
 46 C      6.2106     6.0000    -0.2106     4.0125     3.6973     0.3152
 47 C      6.2690     6.0000    -0.2690     3.9635     3.6291     0.3344
 48 C      6.2169     6.0000    -0.2169     3.9820     3.6615     0.3205
 49 C      6.2285     6.0000    -0.2285     3.9878     3.6700     0.3178
 50 H      0.8625     1.0000     0.1375     0.9710     0.9239     0.0471
 51 H      0.8956     1.0000     0.1044     0.9719     0.9195     0.0524
 52 H      0.8881     1.0000     0.1119     0.9734     0.9210     0.0525
 53 H      0.8814     1.0000     0.1186     0.9806     0.9310     0.0496
 54 H      0.8816     1.0000     0.1184     0.9687     0.9153     0.0534
 55 H      0.8877     1.0000     0.1123     0.9702     0.9144     0.0558
 56 H      0.8830     1.0000     0.1170     0.9768     0.9274     0.0494
 57 H      0.8882     1.0000     0.1118     0.9726     0.9210     0.0516
 58 H      0.8979     1.0000     0.1021     0.9821     0.9292     0.0529
 59 H      0.9032     1.0000     0.0968     0.9957     0.9420     0.0538
 60 C      6.2571     6.0000    -0.2571     3.9849     3.6595     0.3254
 61 C      6.2139     6.0000    -0.2139     3.9869     3.6591     0.3278
 62 C      6.2012     6.0000    -0.2012     3.9913     3.6767     0.3146
 63 C      6.2384     6.0000    -0.2384     4.0127     3.6916     0.3211
 64 C      6.1874     6.0000    -0.1874     3.9917     3.6744     0.3173
 65 H      0.8836     1.0000     0.1164     0.9731     0.9214     0.0517
 66 H      0.9049     1.0000     0.0951     0.9942     0.9414     0.0528
 67 H      0.8913     1.0000     0.1087     0.9983     0.9474     0.0508
 68 H      0.8986     1.0000     0.1014     0.9754     0.9179     0.0575
 69 H      0.8956     1.0000     0.1044     0.9804     0.9296     0.0508
 70 H      0.8796     1.0000     0.1204     0.9741     0.9248     0.0493
 71 H      0.8870     1.0000     0.1130     0.9752     0.9237     0.0515
 72 H      0.8878     1.0000     0.1122     0.9799     0.9276     0.0523
 73 H      0.8938     1.0000     0.1062     0.9813     0.9308     0.0505
 74 H      0.8848     1.0000     0.1152     0.9794     0.9303     0.0491
 75 C      6.2055     6.0000    -0.2055     3.9798     3.6681     0.3117
 76 C      6.2237     6.0000    -0.2237     3.9800     3.6591     0.3209
 77 C      6.2436     6.0000    -0.2436     3.9560     3.6403     0.3158
 78 C      6.1920     6.0000    -0.1920     3.9509     3.6360     0.3150
 79 C      6.2090     6.0000    -0.2090     4.0114     3.6994     0.3120
 80 H      0.8939     1.0000     0.1061     0.9797     0.9303     0.0494
 81 H      0.8873     1.0000     0.1127     0.9800     0.9310     0.0490
 82 H      0.8881     1.0000     0.1119     0.9824     0.9339     0.0485
 83 H      0.8881     1.0000     0.1119     0.9771     0.9259     0.0512
 84 H      0.8934     1.0000     0.1066     0.9786     0.9277     0.0509
 85 H      0.8917     1.0000     0.1083     0.9780     0.9286     0.0495
 86 H      0.8912     1.0000     0.1088     0.9850     0.9356     0.0494
 87 H      0.9144     1.0000     0.0856     0.9932     0.9399     0.0533
 88 H      0.8855     1.0000     0.1145     0.9860     0.9387     0.0473
 89 H      0.8926     1.0000     0.1074     0.9757     0.9249     0.0508

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9258 B(  0-C ,  4-C ) :   0.9134 B(  0-C ,  5-H ) :   0.9443 
B(  0-C ,  6-H ) :   0.9330 B(  1-C ,  2-C ) :   0.9224 B(  1-C ,  7-H ) :   0.9245 
B(  1-C ,  8-H ) :   0.9365 B(  2-C ,  3-C ) :   0.9288 B(  2-C ,  9-H ) :   0.9374 
B(  2-C , 10-H ) :   0.9443 B(  3-C ,  4-C ) :   0.9293 B(  3-C , 11-H ) :   0.9317 
B(  3-C , 12-H ) :   0.9485 B(  4-C , 13-H ) :   0.9390 B(  4-C , 14-H ) :   0.9487 
B( 15-C , 16-C ) :   0.9166 B( 15-C , 19-C ) :   0.9293 B( 15-C , 20-H ) :   0.9361 
B( 15-C , 21-H ) :   0.9364 B( 16-C , 17-C ) :   0.9046 B( 16-C , 22-H ) :   0.9489 
B( 16-C , 23-H ) :   0.9281 B( 17-C , 18-C ) :   0.8980 B( 17-C , 24-H ) :   0.9476 
B( 17-C , 25-H ) :   0.9447 B( 18-C , 19-C ) :   0.9186 B( 18-C , 26-H ) :   0.9471 
B( 18-C , 27-H ) :   0.9244 B( 19-C , 28-H ) :   0.9330 B( 19-C , 29-H ) :   0.9396 
B( 30-C , 31-C ) :   0.8945 B( 30-C , 34-C ) :   0.9197 B( 30-C , 35-H ) :   0.9403 
B( 30-C , 36-H ) :   0.9294 B( 31-C , 32-C ) :   0.9124 B( 31-C , 37-H ) :   0.9336 
B( 31-C , 38-H ) :   0.9476 B( 32-C , 33-C ) :   0.9143 B( 32-C , 39-H ) :   0.9331 
B( 32-C , 40-H ) :   0.9486 B( 33-C , 34-C ) :   0.9234 B( 33-C , 41-H ) :   0.9323 
B( 33-C , 42-H ) :   0.9366 B( 34-C , 43-H ) :   0.9359 B( 34-C , 44-H ) :   0.9291 
B( 45-C , 46-C ) :   0.9387 B( 45-C , 49-C ) :   0.9247 B( 45-C , 50-H ) :   0.9311 
B( 45-C , 51-H ) :   0.9334 B( 46-C , 47-C ) :   0.9112 B( 46-C , 52-H ) :   0.9397 
B( 46-C , 53-H ) :   0.9340 B( 47-C , 48-C ) :   0.9088 B( 47-C , 54-H ) :   0.9349 
B( 47-C , 55-H ) :   0.9297 B( 48-C , 49-C ) :   0.9121 B( 48-C , 56-H ) :   0.9373 
B( 48-C , 57-H ) :   0.9402 B( 49-C , 58-H ) :   0.9353 B( 49-C , 59-H ) :   0.9361 
B( 60-C , 61-C ) :   0.9137 B( 60-C , 64-C ) :   0.9095 B( 60-C , 65-H ) :   0.9281 
B( 60-C , 66-H ) :   0.9417 B( 61-C , 62-C ) :   0.9239 B( 61-C , 67-H ) :   0.9414 
B( 61-C , 68-H ) :   0.9186 B( 62-C , 63-C ) :   0.9250 B( 62-C , 69-H ) :   0.9390 
B( 62-C , 70-H ) :   0.9330 B( 63-C , 64-C ) :   0.9314 B( 63-C , 71-H ) :   0.9335 
B( 63-C , 72-H ) :   0.9314 B( 64-C , 73-H ) :   0.9407 B( 64-C , 74-H ) :   0.9371 
B( 75-C , 76-C ) :   0.9149 B( 75-C , 79-C ) :   0.9204 B( 75-C , 80-H ) :   0.9465 
B( 75-C , 81-H ) :   0.9406 B( 76-C , 77-C ) :   0.8955 B( 76-C , 82-H ) :   0.9420 
B( 76-C , 83-H ) :   0.9377 B( 77-C , 78-C ) :   0.8943 B( 77-C , 84-H ) :   0.9375 
B( 77-C , 85-H ) :   0.9534 B( 78-C , 79-C ) :   0.9126 B( 78-C , 86-H ) :   0.9416 
B( 78-C , 87-H ) :   0.9428 B( 79-C , 88-H ) :   0.9434 B( 79-C , 89-H ) :   0.9402 



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

Total time                : 1814.710 sec
Integral trafo            :   18.857 sec (  1.0%)
FC preparation            :   40.292 sec (  2.2%)
I/O of integrals          :    0.577 sec (  0.0%)
K(i,j) Operators          :   99.679 sec (  5.5%)
T(i,j) pair energies      :    8.415 sec (  0.5%)
V-calculation             :    0.127 sec (  0.0%)
V**(-1/2)                 :    0.874 sec (  0.0%)
Gamma(ia|P)               :   91.914 sec (  5.1%)
Gamma-Trafo               :    6.716 sec (  0.4%)
D(virtual)                :    2.745 sec (  0.2%)
D(internal)               :  279.108 sec ( 15.4%)
W(virtual)                :    5.491 sec (  0.3%)
W(internal)               :  558.663 sec ( 30.8%)
L(virtual)                :   95.831 sec (  5.3%)
L(internal)               :    3.329 sec (  0.2%)
G(D)                      :   23.345 sec (  1.3%)
G(Z)                      :   24.380 sec (  1.3%)
Z-Vector Solution         :   60.473 sec (  3.3%)
3-Index Derivative        :  125.718 sec (  6.9%)
2-Index Derivative        :    1.202 sec (  0.1%)
Separable Gradient (RIJ)  :   25.001 sec (  1.4%)
Separable Gradient (COSX) :  193.953 sec ( 10.7%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.286933629 Eh
---------------------------------------

The final MP2 gradient
  0:   0.02105137  -0.01832103  -0.00440411
  1:   0.00606471   0.00214606   0.01750164
  2:  -0.00115454   0.02465676   0.03246782
  3:  -0.00533313   0.00522873   0.02308482
  4:   0.00618894   0.01138540   0.00020941
  5:   0.00689056   0.00805086  -0.01321934
  6:  -0.01499103   0.00209977   0.00018574
  7:  -0.00137901  -0.00167278  -0.01588802
  8:  -0.00030040   0.00794524  -0.00592265
  9:  -0.00788811  -0.01261056  -0.00038876
 10:   0.01558315   0.00089412  -0.02584697
 11:   0.00449424  -0.00057249   0.00571829
 12:  -0.00259560  -0.01717484  -0.02530180
 13:  -0.02539520   0.00711171   0.02179970
 14:  -0.00186087  -0.01832721  -0.00890501
 15:   0.00062331   0.00489321   0.01542909
 16:   0.00702691  -0.03988741  -0.02395417
 17:   0.00212558   0.01231220   0.06091367
 18:  -0.02479335  -0.01666203  -0.02654518
 19:   0.00531934   0.01400086  -0.02084773
 20:   0.00484895   0.01221978  -0.00760924
 21:  -0.00956063  -0.01760189   0.00119451
 22:  -0.01607205   0.00825538   0.01205729
 23:   0.01029351   0.00166326   0.01675709
 24:   0.00218503  -0.01725562  -0.00506683
 25:   0.01903425   0.03868969  -0.02198205
 26:   0.01964853  -0.00194578  -0.00217456
 27:  -0.01480657  -0.01511064  -0.00520698
 28:   0.00143995   0.00851203  -0.01193806
 29:  -0.00529338   0.00594133   0.02041773
 30:  -0.00715701   0.00752901  -0.00672716
 31:  -0.00716508   0.01347532  -0.02145307
 32:  -0.02545151   0.01687127  -0.02267293
 33:  -0.02255546   0.00987500  -0.00872426
 34:  -0.01295132  -0.01103465   0.02399495
 35:  -0.00803281  -0.00347492  -0.01552052
 36:   0.01887632  -0.02224445   0.01258819
 37:   0.00733634   0.00214739   0.00881045
 38:   0.01624317   0.00883535   0.00483090
 39:   0.00547508   0.00843513   0.01217445
 40:   0.03124222  -0.02118135   0.01640187
 41:   0.00120533  -0.00592095   0.02335198
 42:   0.00582935  -0.00605567  -0.00222206
 43:  -0.00030674  -0.01365431  -0.00367279
 44:  -0.00343171   0.01605121  -0.02258028
 45:  -0.01573322  -0.02821504   0.04203657
 46:   0.02508067   0.02162662   0.02957204
 47:   0.04594019   0.01418563  -0.00353760
 48:   0.02611201  -0.00903467  -0.01762642
 49:  -0.00022583   0.02674591   0.02689726
 50:  -0.00197952  -0.00026978  -0.03000085
 51:  -0.00167364   0.00051394  -0.00874522
 52:  -0.01476901  -0.00271261  -0.01362230
 53:  -0.00119646  -0.00085111  -0.00893520
 54:  -0.02222445  -0.00038112  -0.01048342
 55:  -0.02997358  -0.00918263   0.00444855
 56:   0.00038998   0.00699195  -0.00116383
 57:  -0.00113904   0.00135543   0.01178075
 58:  -0.00524783  -0.01482536  -0.01827068
 59:  -0.00456954  -0.00547994  -0.00093896
 60:   0.00979961   0.00119363  -0.01986896
 61:  -0.01902568  -0.04726766  -0.04232407
 62:   0.00865973   0.01319818   0.02518313
 63:  -0.00522477   0.00104672  -0.01674765
 64:   0.01625133  -0.01451291   0.01925239
 65:   0.00913949   0.00851266   0.01236302
 66:  -0.00668775  -0.00250045   0.00656624
 67:  -0.00534229   0.00478990   0.00320681
 68:   0.01499663   0.03423818   0.02077756
 69:   0.01406024  -0.00284807  -0.00077271
 70:  -0.01158708  -0.00145905  -0.00422701
 71:  -0.00315319  -0.01104800  -0.00657934
 72:  -0.00645475  -0.00378742   0.01571061
 73:  -0.01097902   0.01113330  -0.00712578
 74:  -0.00444544   0.00982371  -0.00634066
 75:   0.01236949   0.00251791  -0.00847166
 76:  -0.02541224  -0.02478101  -0.03746027
 77:  -0.01172573  -0.00171972   0.04484998
 78:   0.01975954  -0.01919984  -0.00746570
 79:   0.05757019  -0.02629653  -0.01168341
 80:  -0.00601889  -0.02115854   0.01919606
 81:  -0.00530853   0.01345810   0.01609182
 82:   0.00521438   0.02008842   0.00972832
 83:  -0.00871182   0.00696862  -0.00070539
 84:   0.01033154   0.03460854  -0.01029483
 85:   0.00812208  -0.02344076  -0.00771139
 86:  -0.00004367   0.01858925  -0.01113515
 87:  -0.01957910   0.00068902  -0.00753945
 88:  -0.02677426   0.01356359   0.00663627
 89:  -0.00909569   0.00680754   0.00452552

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.268008
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1573.3 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.286933629402
-------------------------   --------------------


                            ***************************************
                            *     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  = (29.601583, 31.806996 28.636133)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.87018      -0.68594       0.40083
Nuclear contribution   :     -0.95597       0.73907      -0.36150
                        -----------------------------------------
Total Dipole Moment    :     -0.08580       0.05313       0.03933
                        -----------------------------------------
Magnitude (a.u.)       :      0.10831
Magnitude (Debye)      :      0.27530



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003475     0.002613     0.001942 
Rotational constants in MHz :   104.165493    78.335007    58.213030 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.082925    -0.047281     0.051172 
x,y,z [Debye]:    -0.210779    -0.120179     0.130070 

 

                         *** 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  = (29.601583, 31.806996 28.636133)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.86921      -0.68513       0.40081
Nuclear contribution   :     -0.95597       0.73907      -0.36150
                        -----------------------------------------
Total Dipole Moment    :     -0.08676       0.05394       0.03931
                        -----------------------------------------
Magnitude (a.u.)       :      0.10947
Magnitude (Debye)      :      0.27824



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003475     0.002613     0.001942 
Rotational constants in MHz :   104.165493    78.335007    58.213030 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.084072    -0.047351     0.051700 
x,y,z [Debye]:    -0.213694    -0.120356     0.131410 

 

                           *** 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  = (29.601583, 31.806996 28.636133)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.85221      -0.66692       0.38844
Nuclear contribution   :     -0.95597       0.73907      -0.36150
                        -----------------------------------------
Total Dipole Moment    :     -0.10376       0.07215       0.02694
                        -----------------------------------------
Magnitude (a.u.)       :      0.12922
Magnitude (Debye)      :      0.32844



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003475     0.002613     0.001942 
Rotational constants in MHz :   104.165493    78.335007    58.213030 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.109202    -0.037324     0.058130 
x,y,z [Debye]:    -0.277568    -0.094870     0.147754 

 

Timings for individual modules:

Sum of individual times         ...     2076.534 sec (=  34.609 min)
GTO integral calculation        ...        7.683 sec (=   0.128 min)   0.4 %
SCF iterations                  ...      250.573 sec (=   4.176 min)  12.1 %
MP2 module                      ...     1818.278 sec (=  30.305 min)  87.6 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 43 seconds 370 msec
