
                                 *****************
                                 * O   R   C   A *
                                 *****************

                                            #,                                       
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                                           ########,                                 
                                     ,,################,,,,,                         
                               ,,#################################,,                 
                          ,,##########################################,,             
                       ,#########################################, ''#####,          
                    ,#############################################,,   '####,        
                  ,##################################################,,,,####,       
                ,###########''''           ''''###############################       
              ,#####''   ,,,,##########,,,,          '''####'''          '####       
            ,##' ,,,,###########################,,,                        '##       
           ' ,,###''''                  '''############,,,                           
         ,,##''                                '''############,,,,        ,,,,,,###''
      ,#''                                            '''#######################'''  
     '                                                          ''''####''''         
             ,#######,   #######,   ,#######,      ##                                
            ,#'     '#,  ##    ##  ,#'     '#,    #''#        ######   ,####,        
            ##       ##  ##   ,#'  ##            #'  '#       #        #'  '#        
            ##       ##  #######   ##           ,######,      #####,   #    #        
            '#,     ,#'  ##    ##  '#,     ,#' ,#      #,         ##   #,  ,#        
             '#######'   ##     ##  '#######'  #'      '#     #####' # '####'        



                  #######################################################
                  #                        -***-                        #
                  #          Department of theory and spectroscopy      #
                  #    Directorship and core code : Frank Neese         #
                  #        Max Planck Institute fuer Kohlenforschung    #
                  #                Kaiser Wilhelm Platz 1               #
                  #                 D-45470 Muelheim/Ruhr               #
                  #                      Germany                        #
                  #                                                     #
                  #                  All rights reserved                #
                  #                        -***-                        #
                  #######################################################


                         Program Version 5.0.3 -  RELEASE  -


 With contributions from (in alphabetic order):
   Daniel Aravena         : Magnetic Suceptibility
   Michael Atanasov       : Ab Initio Ligand Field Theory (pilot matlab implementation)
   Alexander A. Auer      : GIAO ZORA, VPT2 properties, NMR spectrum
   Ute Becker             : Parallelization
   Giovanni Bistoni       : ED, misc. LED, open-shell LED, HFLD
   Martin Brehm           : Molecular dynamics
   Dmytro Bykov           : SCF Hessian
   Vijay G. Chilkuri      : MRCI spin determinant printing, contributions to CSF-ICE
   Dipayan Datta          : RHF DLPNO-CCSD density
   Achintya Kumar Dutta   : EOM-CC, STEOM-CC
   Dmitry Ganyushin       : Spin-Orbit,Spin-Spin,Magnetic field MRCI
   Miquel Garcia          : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme
   Yang Guo               : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
   Andreas Hansen         : Spin unrestricted coupled pair/coupled cluster methods
   Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals
   Lee Huntington         : MR-EOM, pCC
   Robert Izsak           : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
   Marcus Kettner         : VPT2
   Christian Kollmar      : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K
   Simone Kossmann        : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
   Martin Krupicka        : Initial AUTO-CI
   Lucas Lang             : DCDCAS
   Marvin Lechner         : AUTO-CI (C++ implementation), FIC-MRCC
   Dagmar Lenk            : GEPOL surface, SMD
   Dimitrios Liakos       : Extrapolation schemes; Compound Job, initial MDCI parallelization
   Dimitrios Manganas     : Further ROCIS development; embedding schemes
   Dimitrios Pantazis     : SARC Basis sets
   Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
   Taras Petrenko         : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
   Peter Pinski           : DLPNO-MP2, DLPNO-MP2 Gradient
   Christoph Reimann      : Effective Core Potentials
   Marius Retegan         : Local ZFS, SOC
   Christoph Riplinger    : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
   Tobias Risthaus        : Range-separated hybrids, TD-DFT gradient, RPA, STAB
   Michael Roemelt        : Original ROCIS implementation
   Masaaki Saitow         : Open-shell DLPNO-CCSD energy and density
   Barbara Sandhoefer     : DKH picture change effects
   Avijit Sen             : IP-ROCIS
   Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
   Bernardo de Souza      : ESD, SOC TD-DFT
   Georgi Stoychev        : AutoAux, RI-MP2 NMR, DLPNO-MP2 response
   Willem Van den Heuvel  : Paramagnetic NMR
   Boris Wezisla          : Elementary symmetry handling
   Frank Wennmohs         : Technical directorship


 We gratefully acknowledge several colleagues who have allowed us to
 interface, adapt or use parts of their codes:
   Stefan Grimme, W. Hujo, H. Kruse, P. Pracht,  : VdW corrections, initial TS optimization,
                  C. Bannwarth, S. Ehlert          DFT functionals, gCP, sTDA/sTD-DF
   Ed Valeev, F. Pavosevic, A. Kumar             : LibInt (2-el integral package), F12 methods
   Garnet Chan, S. Sharma, J. Yang, R. Olivares  : DMRG
   Ulf Ekstrom                                   : XCFun DFT Library
   Mihaly Kallay                                 : mrcc  (arbitrary order and MRCC methods)
   Jiri Pittner, Ondrej Demel                    : Mk-CCSD
   Frank Weinhold                                : gennbo (NPA and NBO analysis)
   Christopher J. Cramer and Donald G. Truhlar   : smd solvation model
   Lars Goerigk                                  : TD-DFT with DH, B97 family of functionals
   V. Asgeirsson, H. Jonsson                     : NEB implementation
   FAccTs GmbH                                   : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT
                                                   MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM,
                                                   LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT,
                                                   nearIR, NL-DFT gradient (VV10), updates on ESD,
                                                   ML-optimized integration grids
   S Lehtola, MJT Oliveira, MAL Marques          : LibXC Library
   Liviu Ungur et al                             : ANISO software


 Your calculation uses the libint2 library for the computation of 2-el integrals
 For citations please refer to: http://libint.valeyev.net

 Your ORCA version has been built with support for libXC version: 5.1.0
 For citations please refer to: https://tddft.org/programs/libxc/

 This ORCA versions uses:
   CBLAS   interface :  Fast vector & matrix operations
   LAPACKE interface :  Fast linear algebra routines
   SCALAPACK package :  Parallel linear algebra routines
   Shared memory     :  Shared parallel matrices
   BLAS/LAPACK       :  OpenBLAS 0.3.15  USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED
        Core in use  :  SkylakeX
   Copyright (c) 2011-2014, The OpenBLAS Project


================================================================================

----- Orbital basis set information -----
Your calculation utilizes the basis: def2-TZVP
   F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).

----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
   F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).

----- AuxC basis set information -----
Your calculation utilizes the auxiliary basis: def2-TZVP/C
  H-La, Hf-Rn : A. Hellweg, C. Hattig, S. Hofener and W. Klopper, Theor. Chem. Acc. 117, 587 (2007).
        Ce-Lu : J. Chmela and M. E. Harding, Mol. Phys. (2018).

================================================================================
                                        WARNINGS
                       Please study these warnings very carefully!
================================================================================


WARNING: The frozen-core approximation for MP2-gradient calculations is turned on by default.

WARNING: Post HF methods need fully converged wavefunctions
  ===> : Setting SCFConvForced true
         You can overwrite this default with %scf ConvForced false 


INFO   : the flag for use of the SHARK integral package has been found!

================================================================================
                                       INPUT FILE
================================================================================
NAME = MyMol.inp
|  1> %maxcore 4500
|  2> ! NoMOPrint PrintBasis  # MINIPRINT SMALLPRINT LARGEPRINT
|  3> 
|  4> ! RI-MP2 RIJCOSX def2-TZVP def2-TZVP/C def2/J TightSCF EnGrad
|  5> 
|  6> %mp2 Density relaxed  end
|  7> 
|  8> %pal
|  9>   nprocs 16
| 10> end
| 11> 
| 12> * xyz 0   1
| 13>   C  19.02  22.87  16.77  #1
| 14>   C  18.81  24.35  16.61  #2
| 15>   C  19.4  25.05  17.87  #3
| 16>   C  20.15  24.01  18.65  #4
| 17>   C  19.98  22.66  17.92  #5
| 18>   H  19.41  22.41  15.89  #6
| 19>   H  18.04  22.48  17.08  #7
| 20>   H  17.73  24.61  16.6  #8
| 21>   H  19.35  24.64  15.72  #9
| 22>   H  18.56  25.45  18.36  #10
| 23>   H  20.06  25.83  17.64  #11
| 24>   H  19.81  23.98  19.67  #12
| 25>   H  21.21  24.29  18.59  #13
| 26>   H  19.56  21.92  18.64  #14
| 27>   H  20.99  22.25  17.65  #15
| 28>   C  16.07  21.72  19.2  #16
| 29>   C  16.47  23.06  19.85  #17
| 30>   C  17.45  22.77  21.05  #18
| 31>   C  17.77  21.27  20.97  #19
| 32>   C  16.69  20.62  19.99  #20
| 33>   H  16.36  21.62  18.14  #21
| 34>   H  14.98  21.55  19.16  #22
| 35>   H  15.63  23.75  20.14  #23
| 36>   H  17  23.67  19.11  #24
| 37>   H  16.95  22.96  21.95  #25
| 38>   H  18.31  23.43  20.95  #26
| 39>   H  17.68  20.85  21.98  #27
| 40>   H  18.78  21.06  20.66  #28
| 41>   H  15.93  20.13  20.67  #29
| 42>   H  17.13  19.87  19.27  #30
| 43>   C  22.61  21.11  20.58  #31
| 44>   C  23.14  22.36  21.33  #32
| 45>   C  22.23  22.54  22.61  #33
| 46>   C  21.35  21.27  22.69  #34
| 47>   C  21.91  20.25  21.69  #35
| 48>   H  23.49  20.55  20.1  #36
| 49>   H  21.92  21.34  19.77  #37
| 50>   H  22.96  23.16  20.67  #38
| 51>   H  24.27  22.33  21.54  #39
| 52>   H  21.6  23.45  22.42  #40
| 53>   H  22.79  22.79  23.54  #41
| 54>   H  20.33  21.52  22.52  #42
| 55>   H  21.29  20.87  23.69  #43
| 56>   H  21.09  19.62  21.26  #44
| 57>   H  22.6  19.55  22.03  #45
| 58>   C  25.69  21.43  18.34  #46
| 59>   C  26.93  20.76  17.73  #47
| 60>   C  28.01  21.81  17.9  #48
| 61>   C  27.6  22.84  19.05  #49
| 62>   C  26.09  22.78  19.1  #50
| 63>   H  25.25  20.77  19.09  #51
| 64>   H  24.82  21.58  17.62  #52
| 65>   H  26.75  20.43  16.74  #53
| 66>   H  27.24  19.91  18.25  #54
| 67>   H  28.35  22.38  17.02  #55
| 68>   H  28.91  21.28  18.15  #56
| 69>   H  27.98  23.85  18.74  #57
| 70>   H  27.86  22.49  20.05  #58
| 71>   H  25.62  23.57  18.49  #59
| 72>   H  25.68  22.72  20.15  #60
| 73>   C  17.31  22.6  27.27  #61
| 74>   C  17.69  21.15  27.08  #62
| 75>   C  18.36  21.17  25.69  #63
| 76>   C  18.79  22.55  25.26  #64
| 77>   C  18.13  23.42  26.33  #65
| 78>   H  17.62  22.87  28.3  #66
| 79>   H  16.26  22.74  27.12  #67
| 80>   H  16.88  20.47  27.11  #68
| 81>   H  18.4  20.81  27.78  #69
| 82>   H  17.61  20.83  24.97  #70
| 83>   H  19.24  20.51  25.57  #71
| 84>   H  18.32  22.74  24.27  #72
| 85>   H  19.88  22.74  25.29  #73
| 86>   H  17.54  24.21  25.83  #74
| 87>   H  18.99  23.92  26.73  #75
| 88>   C  26.93  16.78  22.01  #76
| 89>   C  26.91  17.15  20.58  #77
| 90>   C  25.47  17.32  20.12  #78
| 91>   C  24.56  16.72  21.24  #79
| 92>   C  25.5  16.34  22.38  #80
| 93>   H  27.23  17.76  22.46  #81
| 94>   H  27.68  16.09  22.31  #82
| 95>   H  27.37  16.37  19.97  #83
| 96>   H  27.5  18.03  20.35  #84
| 97>   H  25.39  16.74  19.13  #85
| 98>   H  25.39  18.42  19.95  #86
| 99>   H  24.09  15.74  20.91  #87
|100>   H  23.87  17.51  21.44  #88
|101>   H  25.41  15.3  22.64  #89
|102>   H  25.14  16.79  23.3  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     19.020000   22.870000   16.770000
  C     18.810000   24.350000   16.610000
  C     19.400000   25.050000   17.870000
  C     20.150000   24.010000   18.650000
  C     19.980000   22.660000   17.920000
  H     19.410000   22.410000   15.890000
  H     18.040000   22.480000   17.080000
  H     17.730000   24.610000   16.600000
  H     19.350000   24.640000   15.720000
  H     18.560000   25.450000   18.360000
  H     20.060000   25.830000   17.640000
  H     19.810000   23.980000   19.670000
  H     21.210000   24.290000   18.590000
  H     19.560000   21.920000   18.640000
  H     20.990000   22.250000   17.650000
  C     16.070000   21.720000   19.200000
  C     16.470000   23.060000   19.850000
  C     17.450000   22.770000   21.050000
  C     17.770000   21.270000   20.970000
  C     16.690000   20.620000   19.990000
  H     16.360000   21.620000   18.140000
  H     14.980000   21.550000   19.160000
  H     15.630000   23.750000   20.140000
  H     17.000000   23.670000   19.110000
  H     16.950000   22.960000   21.950000
  H     18.310000   23.430000   20.950000
  H     17.680000   20.850000   21.980000
  H     18.780000   21.060000   20.660000
  H     15.930000   20.130000   20.670000
  H     17.130000   19.870000   19.270000
  C     22.610000   21.110000   20.580000
  C     23.140000   22.360000   21.330000
  C     22.230000   22.540000   22.610000
  C     21.350000   21.270000   22.690000
  C     21.910000   20.250000   21.690000
  H     23.490000   20.550000   20.100000
  H     21.920000   21.340000   19.770000
  H     22.960000   23.160000   20.670000
  H     24.270000   22.330000   21.540000
  H     21.600000   23.450000   22.420000
  H     22.790000   22.790000   23.540000
  H     20.330000   21.520000   22.520000
  H     21.290000   20.870000   23.690000
  H     21.090000   19.620000   21.260000
  H     22.600000   19.550000   22.030000
  C     25.690000   21.430000   18.340000
  C     26.930000   20.760000   17.730000
  C     28.010000   21.810000   17.900000
  C     27.600000   22.840000   19.050000
  C     26.090000   22.780000   19.100000
  H     25.250000   20.770000   19.090000
  H     24.820000   21.580000   17.620000
  H     26.750000   20.430000   16.740000
  H     27.240000   19.910000   18.250000
  H     28.350000   22.380000   17.020000
  H     28.910000   21.280000   18.150000
  H     27.980000   23.850000   18.740000
  H     27.860000   22.490000   20.050000
  H     25.620000   23.570000   18.490000
  H     25.680000   22.720000   20.150000
  C     17.310000   22.600000   27.270000
  C     17.690000   21.150000   27.080000
  C     18.360000   21.170000   25.690000
  C     18.790000   22.550000   25.260000
  C     18.130000   23.420000   26.330000
  H     17.620000   22.870000   28.300000
  H     16.260000   22.740000   27.120000
  H     16.880000   20.470000   27.110000
  H     18.400000   20.810000   27.780000
  H     17.610000   20.830000   24.970000
  H     19.240000   20.510000   25.570000
  H     18.320000   22.740000   24.270000
  H     19.880000   22.740000   25.290000
  H     17.540000   24.210000   25.830000
  H     18.990000   23.920000   26.730000
  C     26.930000   16.780000   22.010000
  C     26.910000   17.150000   20.580000
  C     25.470000   17.320000   20.120000
  C     24.560000   16.720000   21.240000
  C     25.500000   16.340000   22.380000
  H     27.230000   17.760000   22.460000
  H     27.680000   16.090000   22.310000
  H     27.370000   16.370000   19.970000
  H     27.500000   18.030000   20.350000
  H     25.390000   16.740000   19.130000
  H     25.390000   18.420000   19.950000
  H     24.090000   15.740000   20.910000
  H     23.870000   17.510000   21.440000
  H     25.410000   15.300000   22.640000
  H     25.140000   16.790000   23.300000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   35.942591   43.218037   31.690707
   1 C     6.0000    0    12.011   35.545749   46.014831   31.388351
   2 C     6.0000    0    12.011   36.660687   47.337640   33.769406
   3 C     6.0000    0    12.011   38.077982   45.372324   35.243392
   4 C     6.0000    0    12.011   37.756728   42.821194   33.863892
   5 H     1.0000    0     1.008   36.679584   42.348763   30.027748
   6 H     1.0000    0     1.008   34.090659   42.481043   32.276522
   7 H     1.0000    0     1.008   33.504844   46.506160   31.369454
   8 H     1.0000    0     1.008   36.566201   46.562852   29.706495
   9 H     1.0000    0     1.008   35.073317   48.093530   34.695372
  10 H     1.0000    0     1.008   37.907906   48.811626   33.334769
  11 H     1.0000    0     1.008   37.435475   45.315633   37.170913
  12 H     1.0000    0     1.008   40.081091   45.901448   35.130009
  13 H     1.0000    0     1.008   36.963043   41.422797   35.224495
  14 H     1.0000    0     1.008   39.665352   42.046406   33.353666
  15 C     6.0000    0    12.011   30.367899   41.044852   36.282742
  16 C     6.0000    0    12.011   31.123789   43.577085   37.511064
  17 C     6.0000    0    12.011   32.975721   43.029064   39.778735
  18 C     6.0000    0    12.011   33.580433   40.194475   39.627557
  19 C     6.0000    0    12.011   31.539529   38.966153   37.775625
  20 H     1.0000    0     1.008   30.915920   40.855879   34.279632
  21 H     1.0000    0     1.008   28.308097   40.723598   36.207153
  22 H     1.0000    0     1.008   29.536419   44.880996   38.059084
  23 H     1.0000    0     1.008   32.125344   44.729818   36.112666
  24 H     1.0000    0     1.008   32.030858   43.388112   41.479489
  25 H     1.0000    0     1.008   34.600886   44.276283   39.589763
  26 H     1.0000    0     1.008   33.410358   39.400790   41.536180
  27 H     1.0000    0     1.008   35.489057   39.797632   39.041742
  28 H     1.0000    0     1.008   30.103337   38.040187   39.060639
  29 H     1.0000    0     1.008   32.371009   37.548858   36.415023
  30 C     6.0000    0    12.011   42.726708   39.892119   38.890564
  31 C     6.0000    0    12.011   43.728263   42.254276   40.307858
  32 C     6.0000    0    12.011   42.008612   42.594427   42.726708
  33 C     6.0000    0    12.011   40.345653   40.194475   42.877886
  34 C     6.0000    0    12.011   41.403900   38.266954   40.988160
  35 H     1.0000    0     1.008   44.389667   38.833872   37.983495
  36 H     1.0000    0     1.008   41.422797   40.326756   37.359886
  37 H     1.0000    0     1.008   43.388112   43.766057   39.060639
  38 H     1.0000    0     1.008   45.863653   42.197585   40.704701
  39 H     1.0000    0     1.008   40.818084   44.314078   42.367660
  40 H     1.0000    0     1.008   43.066859   43.066859   44.484153
  41 H     1.0000    0     1.008   38.418132   40.666906   42.556633
  42 H     1.0000    0     1.008   40.232269   39.438584   44.767612
  43 H     1.0000    0     1.008   39.854324   37.076427   40.175578
  44 H     1.0000    0     1.008   42.707811   36.944146   41.630667
  45 C     6.0000    0    12.011   48.547064   40.496831   34.657577
  46 C     6.0000    0    12.011   50.890325   39.230715   33.504844
  47 C     6.0000    0    12.011   52.931229   41.214927   33.826098
  48 C     6.0000    0    12.011   52.156441   43.161345   35.999283
  49 C     6.0000    0    12.011   49.302955   43.047961   36.093769
  50 H     1.0000    0     1.008   47.715585   39.249612   36.074872
  51 H     1.0000    0     1.008   46.903003   40.780290   33.296974
  52 H     1.0000    0     1.008   50.550174   38.607105   31.634015
  53 H     1.0000    0     1.008   51.476140   37.624447   34.487502
  54 H     1.0000    0     1.008   53.573736   42.292071   32.163139
  55 H     1.0000    0     1.008   54.631983   40.213372   34.298529
  56 H     1.0000    0     1.008   52.874537   45.069968   35.413468
  57 H     1.0000    0     1.008   52.647770   42.499941   37.889009
  58 H     1.0000    0     1.008   48.414784   44.540845   34.941036
  59 H     1.0000    0     1.008   48.528167   42.934578   38.077982
  60 C     6.0000    0    12.011   32.711159   42.707811   51.532832
  61 C     6.0000    0    12.011   33.429255   39.967708   51.173784
  62 C     6.0000    0    12.011   34.695372   40.005502   48.547064
  63 C     6.0000    0    12.011   35.507954   42.613324   47.734482
  64 C     6.0000    0    12.011   34.260735   44.257386   49.756489
  65 H     1.0000    0     1.008   33.296974   43.218037   53.479250
  66 H     1.0000    0     1.008   30.726947   42.972372   51.249373
  67 H     1.0000    0     1.008   31.898577   38.682694   51.230475
  68 H     1.0000    0     1.008   34.770961   39.325201   52.496592
  69 H     1.0000    0     1.008   33.278077   39.362995   47.186462
  70 H     1.0000    0     1.008   36.358331   38.758283   48.320297
  71 H     1.0000    0     1.008   34.619783   42.972372   45.863653
  72 H     1.0000    0     1.008   37.567756   42.972372   47.791174
  73 H     1.0000    0     1.008   33.145796   45.750270   48.811626
  74 H     1.0000    0     1.008   35.885899   45.202249   50.512380
  75 C     6.0000    0    12.011   50.890325   31.709605   41.592872
  76 C     6.0000    0    12.011   50.852530   32.408803   38.890564
  77 C     6.0000    0    12.011   48.131325   32.730057   38.021290
  78 C     6.0000    0    12.011   46.411674   31.596221   40.137783
  79 C     6.0000    0    12.011   48.188016   30.878125   42.292071
  80 H     1.0000    0     1.008   51.457243   33.561536   42.443249
  81 H     1.0000    0     1.008   52.307619   30.405693   42.159790
  82 H     1.0000    0     1.008   51.721804   30.934817   37.737831
  83 H     1.0000    0     1.008   51.967469   34.071762   38.455927
  84 H     1.0000    0     1.008   47.980147   31.634015   36.150461
  85 H     1.0000    0     1.008   47.980147   34.808755   37.700036
  86 H     1.0000    0     1.008   45.523503   29.744289   39.514173
  87 H     1.0000    0     1.008   45.107763   33.089105   40.515728
  88 H     1.0000    0     1.008   48.017941   28.912810   42.783400
  89 H     1.0000    0     1.008   47.507715   31.728502   44.030619

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.503362896975     0.00000000     0.00000000
 C      2   1   0     1.557465890477   107.66470828     0.00000000
 C      3   2   1     1.500833101980   107.35616354     9.17935496
 C      1   2   3     1.512679741386   107.83218786   347.62054548
 H      1   2   3     1.066817697641   112.81538652   226.46389172
 H      1   2   3     1.099363452185   104.75747847   102.00875548
 H      2   1   3     1.110900535602   111.54097861   244.48355668
 H      2   1   3     1.080647953776   106.38185320   118.91109382
 H      3   2   1     1.051522705413   104.20207355   246.92548931
 H      3   2   1     1.047329938463   113.31506253   128.80993859
 H      4   3   2     1.075592859775   110.74518592   233.63452917
 H      4   3   2     1.097998178505   106.10035651   112.66615952
 H      5   1   2     1.114629983447   110.12760779   129.14996755
 H      5   1   2     1.122987088082   116.01990006   247.66256993
 C      7   1   2     2.992139702621   151.25912777   268.75006026
 C     16   7   1     1.542108945568    84.67277444    44.88559504
 C     17  16   7     1.576229678695   108.80156895   257.33130937
 C     18  17  16     1.535838533180   105.63906692     7.66160577
 C     16   7   1     1.489462990477   106.81715514   297.59126848
 H     16   7   1     1.103494449465    33.83904881   197.55892636
 H     16   7   1     1.103902169578   131.57059627   162.35454909
 H     17  16   7     1.125077775089   116.60891372   128.98079478
 H     17  16   7     1.095718942065   108.93838684    15.33733968
 H     18  17  16     1.046947945220   108.91327149   250.99087673
 H     18  17  16     1.088668912021   108.03964910   131.22369497
 H     19  18  17     1.097542709875   107.98234562   225.95484055
 H     19  18  17     1.077172223927   113.62560918   109.30683721
 H     20  16   7     1.131415043209   111.03926524   191.89670572
 H     20  16   7     1.128937553632   108.33655056   313.96226679
 C     15   5   1     3.536792332043   109.29651740   194.73050000
 C     31  15   5     1.551096386431   107.29704048   282.91563590
 C     32  31  15     1.580790941270   106.65374416   108.16772538
 C     33  32  31     1.547158686108   106.01131396     8.85520031
 C     34  33  32     1.534275073121   107.72271180    11.39802437
 H     31  15   5     1.148216007553    99.31896693   169.03367322
 H     31  15   5     1.088622983406    12.88386760    46.01085412
 H     32  31  15     1.052615789355   104.52908752   352.98513120
 H     32  31  15     1.149739100840   113.77314071   235.88571039
 H     33  32  31     1.122987088082   106.15405393   250.98648311
 H     33  32  31     1.114001795331   114.34004558   136.97775187
 H     34  33  32     1.063860893162   110.13148581   246.88027855
 H     34  33  32     1.078702924813   112.57918020   135.63844171
 H     35  34  33     1.119910710727   110.91551140   212.58616467
 H     35  34  33     1.040048075812   118.45867299    93.21536976
 C     36  31  15     2.951609730300   132.46256598    60.54318551
 C     46  36  31     1.535773420788   135.11957236   175.93979295
 C     47  46  36     1.515849596761   103.21008235   222.21708320
 C     48  47  46     1.597341541437   110.15258702    20.99826997
 C     49  48  47     1.512018518405   104.74712571   335.03035171
 H     46  36  31     1.091650127101    27.08348590   153.21259013
 H     46  36  31     1.139210252763    81.19337011   292.75202985
 H     47  46  36     1.058961755683   111.71787864    96.62670977
 H     47  46  36     1.043551627856   113.40808002   337.91877653
 H     48  47  46     1.102225022398   119.23852538   254.36518132
 H     48  47  46     1.073964617667   106.33972871   141.89991181
 H     49  48  47     1.122764445465   107.12195561   215.33996791
 H     49  48  47     1.090917045426   113.07234398    84.37589343
 H     50  49  48     1.103222552344   112.25664008   265.08987984
 H     50  49  48     1.128804677524   113.30341342   134.99159542
 C     25  18  17     5.344305380496   144.22675726   173.20971873
 C     61  25  18     1.510959959761    87.50161876   308.93190779
 C     62  61  25     1.543178537953   102.12353335    28.41217389
 C     63  62  61     1.508045092164   113.10963093    18.44678559
 C     61  25  18     1.492782636555    51.18317041    64.59711811
 H     61  25  18     1.109008566243   157.96627393    78.69399351
 H     61  25  18     1.069859803900    77.61419003   197.02145702
 H     62  61  25     1.058017013096   114.87720906   267.57893440
 H     62  61  25     1.053422991965   113.30855031   144.38256953
 H     63  62  61     1.093846424321   106.92819066   260.92864892
 H     63  62  61     1.106526095490   115.80050675   142.10586861
 H     64  63  62     1.112249971904   106.83569559   234.85136139
 H     64  63  62     1.106842355532   115.47735771   106.55177118
 H     65  61  25     1.105531546361   112.59211797    65.92164819
 H     65  61  25     1.072194012294   117.50593490   188.50313829
 C     54  47  46     4.902101590135   152.06679532   354.84868595
 C     76  54  47     1.477227132164    25.63542811   121.57647289
 C     77  76  54     1.521216618368   109.48309795   261.92866157
 C     78  77  76     1.562849960809   106.95226940   347.16740415
 C     79  78  77     1.525647403563   105.80465557     5.30958374
 H     76  54  47     1.119330156835    74.47784680   295.84411817
 H     76  54  47     1.062355872578   125.92042819   197.82066533
 H     77  76  54     1.091833320613   110.86663027   142.82172513
 H     77  76  54     1.084158659976   113.65941637    26.83546027
 H     78  77  76     1.150173899895   105.65035098   227.10575772
 H     78  77  76     1.115930105338   102.94906861   110.42252811
 H     79  78  77     1.135869710838   111.34360776   251.88602186
 H     79  78  77     1.067801479677   103.08805873   127.85115236
 H     80  79  78     1.075778787670   111.70562711   236.58337229
 H     80  79  78     1.085587398600   109.00681789   127.40195698

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.840944155181     0.00000000     0.00000000
 C      2   1   0     2.943183995926   107.66470828     0.00000000
 C      3   2   1     2.836163535466   107.35616354     9.17935496
 C      1   2   3     2.858550439551   107.83218786   347.62054548
 H      1   2   3     2.015993283362   112.81538652   226.46389172
 H      1   2   3     2.077495846272   104.75747847   102.00875548
 H      2   1   3     2.099297774314   111.54097861   244.48355668
 H      2   1   3     2.042128679819   106.38185320   118.91109382
 H      3   2   1     1.987089936831   104.20207355   246.92548931
 H      3   2   1     1.979166755551   113.31506253   128.80993859
 H      4   3   2     2.032575936577   110.74518592   233.63452917
 H      4   3   2     2.074915852919   106.10035651   112.66615952
 H      5   1   2     2.106345409373   110.12760779   129.14996755
 H      5   1   2     2.122138048406   116.01990006   247.66256993
 C      7   1   2     5.654324592386   151.25912777   268.75006026
 C     16   7   1     2.914163575793    84.67277444    44.88559504
 C     17  16   7     2.978642416893   108.80156895   257.33130937
 C     18  17  16     2.902314213633   105.63906692     7.66160577
 C     16   7   1     2.814677138612   106.81715514   297.59126848
 H     16   7   1     2.085302299791    33.83904881   197.55892636
 H     16   7   1     2.086072779145   131.57059627   162.35454909
 H     17  16   7     2.126088874280   116.60891372   128.98079478
 H     17  16   7     2.070608720253   108.93838684    15.33733968
 H     18  17  16     1.978444892937   108.91327149   250.99087673
 H     18  17  16     2.057286094233   108.03964910   131.22369497
 H     19  18  17     2.074055141946   107.98234562   225.95484055
 H     19  18  17     2.035560502289   113.62560918   109.30683721
 H     20  16   7     2.138064575464   111.03926524   191.89670572
 H     20  16   7     2.133382798663   108.33655056   313.96226679
 C     15   5   1     6.683568900114   109.29651740   194.73050000
 C     31  15   5     2.931147377670   107.29704048   282.91563590
 C     32  31  15     2.987261953983   106.65374416   108.16772538
 C     33  32  31     2.923706202462   106.01131396     8.85520031
 C     34  33  32     2.899359702300   107.72271180    11.39802437
 H     31  15   5     2.169813796859    99.31896693   169.03367322
 H     31  15   5     2.057199301730    12.88386760    46.01085412
 H     32  31  15     1.989155566123   104.52908752   352.98513120
 H     32  31  15     2.172692026048   113.77314071   235.88571039
 H     33  32  31     2.122138048406   106.15405393   250.98648311
 H     33  32  31     2.105158305872   114.34004558   136.97775187
 H     34  33  32     2.010405732666   110.13148581   246.88027855
 H     34  33  32     2.038453107756   112.57918020   135.63844171
 H     35  34  33     2.116324537718   110.91551140   212.58616467
 H     35  34  33     1.965406029396   118.45867299    93.21536976
 C     36  31  15     5.577734044484   132.46256598    60.54318551
 C     46  36  31     2.902191169045   135.11957236   175.93979295
 C     47  46  36     2.864540598093   103.21008235   222.21708320
 C     48  47  46     3.018538055651   110.15258702    20.99826997
 C     49  48  47     2.857300909203   104.74712571   335.03035171
 H     46  36  31     2.062919774282    27.08348590   153.21259013
 H     46  36  31     2.152795386677    81.19337011   292.75202985
 H     47  46  36     2.001147704538   111.71787864    96.62670977
 H     47  46  36     1.972026783255   113.40808002   337.91877653
 H     48  47  46     2.082903430287   119.23852538   254.36518132
 H     48  47  46     2.029499004912   106.33972871   141.89991181
 H     49  48  47     2.121717314833   107.12195561   215.33996791
 H     49  48  47     2.061534450681   113.07234398    84.37589343
 H     50  49  48     2.084788488695   112.25664008   265.08987984
 H     50  49  48     2.133131699210   113.30341342   134.99159542
 C     25  18  17    10.099273545180   144.22675726   173.20971873
 C     61  25  18     2.855300523268    87.50161876   308.93190779
 C     62  61  25     2.916184812477   102.12353335    28.41217389
 C     63  62  61     2.849792221794   113.10963093    18.44678559
 C     61  25  18     2.820950360562    51.18317041    64.59711811
 H     61  25  18     2.095722470372   157.96627393    78.69399351
 H     61  25  18     2.021742031061    77.61419003   197.02145702
 H     62  61  25     1.999362399780   114.87720906   267.57893440
 H     62  61  25     1.990680957989   113.30855031   144.38256953
 H     63  62  61     2.067070174536   106.92819066   260.92864892
 H     63  62  61     2.091031280513   115.80050675   142.10586861
 H     64  63  62     2.101847839360   106.83569559   234.85136139
 H     64  63  62     2.091628925380   115.47735771   106.55177118
 H     65  61  25     2.089151855033   112.59211797    65.92164819
 H     65  61  25     2.026153045667   117.50593490   188.50313829
 C     54  47  46     9.263629486014   152.06679532   354.84868595
 C     76  54  47     2.791554717387    25.63542811   121.57647289
 C     77  76  54     2.874682799086   109.48309795   261.92866157
 C     78  77  76     2.953358414338   106.95226940   347.16740415
 C     79  78  77     2.883055769663   105.80465557     5.30958374
 H     76  54  47     2.115227449857    74.47784680   295.84411817
 H     76  54  47     2.007561655935   125.92042819   197.82066533
 H     77  76  54     2.063265959848   110.86663027   142.82172513
 H     77  76  54     2.048762953073   113.65941637    26.83546027
 H     78  77  76     2.173513677186   105.65035098   227.10575772
 H     78  77  76     2.108802283687   102.94906861   110.42252811
 H     79  78  77     2.146482677301   111.34360776   251.88602186
 H     79  78  77     2.017852361985   103.08805873   127.85115236
 H     80  79  78     2.032927289377   111.70562711   236.58337229
 H     80  79  78     2.051462877791   109.00681789   127.40195698

---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms

 Group   1 Type C   : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
 Group   2 Type H   : 5s1p contracted to 3s1p pattern {311/1}

Atom   0C    basis set group =>   1
Atom   1C    basis set group =>   1
Atom   2C    basis set group =>   1
Atom   3C    basis set group =>   1
Atom   4C    basis set group =>   1
Atom   5H    basis set group =>   2
Atom   6H    basis set group =>   2
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9H    basis set group =>   2
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12H    basis set group =>   2
Atom  13H    basis set group =>   2
Atom  14H    basis set group =>   2
Atom  15C    basis set group =>   1
Atom  16C    basis set group =>   1
Atom  17C    basis set group =>   1
Atom  18C    basis set group =>   1
Atom  19C    basis set group =>   1
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22H    basis set group =>   2
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25H    basis set group =>   2
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28H    basis set group =>   2
Atom  29H    basis set group =>   2
Atom  30C    basis set group =>   1
Atom  31C    basis set group =>   1
Atom  32C    basis set group =>   1
Atom  33C    basis set group =>   1
Atom  34C    basis set group =>   1
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37H    basis set group =>   2
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40H    basis set group =>   2
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43H    basis set group =>   2
Atom  44H    basis set group =>   2
Atom  45C    basis set group =>   1
Atom  46C    basis set group =>   1
Atom  47C    basis set group =>   1
Atom  48C    basis set group =>   1
Atom  49C    basis set group =>   1
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52H    basis set group =>   2
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55H    basis set group =>   2
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58H    basis set group =>   2
Atom  59H    basis set group =>   2
Atom  60C    basis set group =>   1
Atom  61C    basis set group =>   1
Atom  62C    basis set group =>   1
Atom  63C    basis set group =>   1
Atom  64C    basis set group =>   1
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67H    basis set group =>   2
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70H    basis set group =>   2
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73H    basis set group =>   2
Atom  74H    basis set group =>   2
Atom  75C    basis set group =>   1
Atom  76C    basis set group =>   1
Atom  77C    basis set group =>   1
Atom  78C    basis set group =>   1
Atom  79C    basis set group =>   1
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82H    basis set group =>   2
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85H    basis set group =>   2
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88H    basis set group =>   2
Atom  89H    basis set group =>   2

-------------------------
BASIS SET IN INPUT FORMAT
-------------------------

 # Basis set for element : H 
 NewGTO H 
 S 3 
   1      34.0613410000      0.0254393072
   2       5.1235746000      0.1900859489
   3       1.1646626000      0.8524411301
 S 1 
   1       0.3272304100      1.0000000000
 S 1 
   1       0.1030724100      1.0000000000
 P 1 
   1       0.8000000000      1.0000000000
  end;

 # Basis set for element : C 
 NewGTO C 
 S 6 
   1   13575.3496820000      0.0006064549
   2    2035.2333680000      0.0046979088
   3     463.2256235900      0.0243324776
   4     131.2001959800      0.0973999683
   5      42.8530158910      0.3019558425
   6      15.5841857660      0.6623360915
 S 2 
   1       6.2067138508      0.6559530854
   2       2.5764896527      0.3758563329
 S 1 
   1       0.5769633942      1.0000000000
 S 1 
   1       0.2297283136      1.0000000000
 S 1 
   1       0.0951644400      1.0000000000
 P 4 
   1      34.6972322440      0.0113272200
   2       7.9582622826      0.0761696592
   3       2.3780826883      0.3019225220
   4       0.8143320818      0.7278502735
 P 1 
   1       0.2888754725      1.0000000000
 P 1 
   1       0.1005682367      1.0000000000
 D 1 
   1       1.0970000000      1.0000000000
 D 1 
   1       0.3180000000      1.0000000000
 F 1 
   1       0.7610000000      1.0000000000
  end;

---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms

 Group   1 Type C   : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
 Group   2 Type H   : 5s2p1d contracted to 3s1p1d pattern {311/2/1}

Atom   0C    basis set group =>   1
Atom   1C    basis set group =>   1
Atom   2C    basis set group =>   1
Atom   3C    basis set group =>   1
Atom   4C    basis set group =>   1
Atom   5H    basis set group =>   2
Atom   6H    basis set group =>   2
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9H    basis set group =>   2
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12H    basis set group =>   2
Atom  13H    basis set group =>   2
Atom  14H    basis set group =>   2
Atom  15C    basis set group =>   1
Atom  16C    basis set group =>   1
Atom  17C    basis set group =>   1
Atom  18C    basis set group =>   1
Atom  19C    basis set group =>   1
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22H    basis set group =>   2
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25H    basis set group =>   2
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28H    basis set group =>   2
Atom  29H    basis set group =>   2
Atom  30C    basis set group =>   1
Atom  31C    basis set group =>   1
Atom  32C    basis set group =>   1
Atom  33C    basis set group =>   1
Atom  34C    basis set group =>   1
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37H    basis set group =>   2
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40H    basis set group =>   2
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43H    basis set group =>   2
Atom  44H    basis set group =>   2
Atom  45C    basis set group =>   1
Atom  46C    basis set group =>   1
Atom  47C    basis set group =>   1
Atom  48C    basis set group =>   1
Atom  49C    basis set group =>   1
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52H    basis set group =>   2
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55H    basis set group =>   2
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58H    basis set group =>   2
Atom  59H    basis set group =>   2
Atom  60C    basis set group =>   1
Atom  61C    basis set group =>   1
Atom  62C    basis set group =>   1
Atom  63C    basis set group =>   1
Atom  64C    basis set group =>   1
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67H    basis set group =>   2
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70H    basis set group =>   2
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73H    basis set group =>   2
Atom  74H    basis set group =>   2
Atom  75C    basis set group =>   1
Atom  76C    basis set group =>   1
Atom  77C    basis set group =>   1
Atom  78C    basis set group =>   1
Atom  79C    basis set group =>   1
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82H    basis set group =>   2
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85H    basis set group =>   2
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88H    basis set group =>   2
Atom  89H    basis set group =>   2

-------------------------------------
AUXILIARY/J BASIS SET IN INPUT FORMAT
-------------------------------------

 # Auxiliary/J basis set for element : H 
 NewAuxJGTO H 
 S 3 
   1      15.6752927000      0.1007184237
   2       3.6063578000      0.3404257499
   3       1.2080016000      0.6491996172
 S 1 
   1       0.4726794000      1.0000000000
 S 1 
   1       0.2018100000      1.0000000000
 P 2 
   1       2.0281365000      0.5596620919
   2       0.5358730000      0.5596620919
 D 1 
   1       2.2165124000      1.0000000000
  end;

 # Auxiliary/J basis set for element : C 
 NewAuxJGTO C 
 S 7 
   1    1861.0916331000      0.0134602335
   2     642.9939764000      0.0299160374
   3     235.1105725000      0.1008649584
   4      90.7028894000      0.2370970548
   5      36.7794552000      0.3924037254
   6      15.6046273000      0.3195862154
   7       6.8907294000      0.0530104441
 S 1 
   1       3.1478850000     -1.0000000000
 S 1 
   1       1.4777287000      1.0000000000
 S 1 
   1       0.7076466000      1.0000000000
 S 1 
   1       0.3430122000      1.0000000000
 S 1 
   1       0.1669453000      1.0000000000
 P 2 
   1      13.5472892000     -0.6769313712
   2       5.4669419000     -0.3779500978
 P 1 
   1       2.1751721000      1.0000000000
 P 1 
   1       0.8582194000      1.0000000000
 P 1 
   1       0.3376720000      1.0000000000
 D 2 
   1       5.9287253000     -0.3533329857
   2       1.9809209000     -0.7456525731
 D 1 
   1       0.8055417000     -1.0000000000
 D 1 
   1       0.3531244000     -1.0000000000
 F 2 
   1       1.6755626000      0.6311076882
   2       0.5997536000      0.4968166032
 G 1 
   1       1.0024600000     -1.0000000000
  end;

---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms

 Group   1 Type C   : 8s6p5d3f1g contracted to 8s6p4d3f1g pattern {11111111/111111/2111/111/1}
 Group   2 Type H   : 4s3p2d contracted to 4s2p1d pattern {1111/21/2}

Atom   0C    basis set group =>   1
Atom   1C    basis set group =>   1
Atom   2C    basis set group =>   1
Atom   3C    basis set group =>   1
Atom   4C    basis set group =>   1
Atom   5H    basis set group =>   2
Atom   6H    basis set group =>   2
Atom   7H    basis set group =>   2
Atom   8H    basis set group =>   2
Atom   9H    basis set group =>   2
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12H    basis set group =>   2
Atom  13H    basis set group =>   2
Atom  14H    basis set group =>   2
Atom  15C    basis set group =>   1
Atom  16C    basis set group =>   1
Atom  17C    basis set group =>   1
Atom  18C    basis set group =>   1
Atom  19C    basis set group =>   1
Atom  20H    basis set group =>   2
Atom  21H    basis set group =>   2
Atom  22H    basis set group =>   2
Atom  23H    basis set group =>   2
Atom  24H    basis set group =>   2
Atom  25H    basis set group =>   2
Atom  26H    basis set group =>   2
Atom  27H    basis set group =>   2
Atom  28H    basis set group =>   2
Atom  29H    basis set group =>   2
Atom  30C    basis set group =>   1
Atom  31C    basis set group =>   1
Atom  32C    basis set group =>   1
Atom  33C    basis set group =>   1
Atom  34C    basis set group =>   1
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37H    basis set group =>   2
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40H    basis set group =>   2
Atom  41H    basis set group =>   2
Atom  42H    basis set group =>   2
Atom  43H    basis set group =>   2
Atom  44H    basis set group =>   2
Atom  45C    basis set group =>   1
Atom  46C    basis set group =>   1
Atom  47C    basis set group =>   1
Atom  48C    basis set group =>   1
Atom  49C    basis set group =>   1
Atom  50H    basis set group =>   2
Atom  51H    basis set group =>   2
Atom  52H    basis set group =>   2
Atom  53H    basis set group =>   2
Atom  54H    basis set group =>   2
Atom  55H    basis set group =>   2
Atom  56H    basis set group =>   2
Atom  57H    basis set group =>   2
Atom  58H    basis set group =>   2
Atom  59H    basis set group =>   2
Atom  60C    basis set group =>   1
Atom  61C    basis set group =>   1
Atom  62C    basis set group =>   1
Atom  63C    basis set group =>   1
Atom  64C    basis set group =>   1
Atom  65H    basis set group =>   2
Atom  66H    basis set group =>   2
Atom  67H    basis set group =>   2
Atom  68H    basis set group =>   2
Atom  69H    basis set group =>   2
Atom  70H    basis set group =>   2
Atom  71H    basis set group =>   2
Atom  72H    basis set group =>   2
Atom  73H    basis set group =>   2
Atom  74H    basis set group =>   2
Atom  75C    basis set group =>   1
Atom  76C    basis set group =>   1
Atom  77C    basis set group =>   1
Atom  78C    basis set group =>   1
Atom  79C    basis set group =>   1
Atom  80H    basis set group =>   2
Atom  81H    basis set group =>   2
Atom  82H    basis set group =>   2
Atom  83H    basis set group =>   2
Atom  84H    basis set group =>   2
Atom  85H    basis set group =>   2
Atom  86H    basis set group =>   2
Atom  87H    basis set group =>   2
Atom  88H    basis set group =>   2
Atom  89H    basis set group =>   2

-------------------------------------
AUXILIARY/C BASIS SET IN INPUT FORMAT
-------------------------------------

 # Auxiliary/C basis set for element : H 
 NewAuxCGTO H 
 S 1 
   1       9.3352160900      1.0000000000
 S 1 
   1       1.8611070400      1.0000000000
 S 1 
   1       0.5951246600      1.0000000000
 S 1 
   1       0.2644809900      1.0000000000
 P 2 
   1       2.4524982100      0.0844547495
   2       1.3540383000      0.9235458776
 P 1 
   1       0.5952239400      1.0000000000
 D 2 
   1       1.5816376600      1.0050058114
   2       0.6274396000     -0.0072040465
  end;

 # Auxiliary/C basis set for element : C 
 NewAuxCGTO C 
 S 1 
   1     281.4769331600      1.0000000000
 S 1 
   1      59.8626069100      1.0000000000
 S 1 
   1      23.2828449200      1.0000000000
 S 1 
   1       9.4336543900      1.0000000000
 S 1 
   1       3.3115794700      1.0000000000
 S 1 
   1       1.0743857900      1.0000000000
 S 1 
   1       0.4059170000      1.0000000000
 S 1 
   1       0.2068278200      1.0000000000
 P 1 
   1      24.7943227600      1.0000000000
 P 1 
   1       6.3790867800      1.0000000000
 P 1 
   1       2.7361982700      1.0000000000
 P 1 
   1       1.1318078500      1.0000000000
 P 1 
   1       0.4917128000      1.0000000000
 P 1 
   1       0.2376059100      1.0000000000
 D 2 
   1       9.0676879600      0.2778444250
   2       3.4116768900      0.7926293847
 D 1 
   1       1.4150161500      1.0000000000
 D 1 
   1       0.5879348600      1.0000000000
 D 1 
   1       0.2575308700      1.0000000000
 F 1 
   1       2.3870173500      1.0000000000
 F 1 
   1       1.1606799200      1.0000000000
 F 1 
   1       0.5528981700      1.0000000000
 G 1 
   1       1.2288470700      1.0000000000
  end;



           ************************************************************
           *        Program running with 16 parallel MPI-processes    *
           *              working on a common directory               *
           ************************************************************
------------------------------------------------------------------------------
                           ORCA GTO INTEGRAL CALCULATION
                           -- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
                   ___                                                        
                  /   \      - P O W E R E D   B Y -                         
                 /     \                                                     
                 |  |  |   _    _      __       _____    __    __             
                 |  |  |  | |  | |    /  \     |  _  \  |  |  /  |          
                  \  \/   | |  | |   /    \    | | | |  |  | /  /          
                 / \  \   | |__| |  /  /\  \   | |_| |  |  |/  /          
                |  |  |   |  __  | /  /__\  \  |    /   |      \           
                |  |  |   | |  | | |   __   |  |    \   |  |\   \          
                \     /   | |  | | |  |  |  |  | |\  \  |  | \   \       
                 \___/    |_|  |_| |__|  |__|  |_| \__\ |__|  \__/        
                                                                              
                      - O R C A' S   B I G   F R I E N D -                    
                                      &                                       
                       - I N T E G R A L  F E E D E R -                       
                                                                              
 v1 FN, 2020, v2 2021                                                         
------------------------------------------------------------------------------


Reading SHARK input file MyMol.SHARKINP.tmp ... ok
----------------------
SHARK INTEGRAL PACKAGE
----------------------

Number of atoms                             ...     90
Number of basis functions                   ...   1290
Number of shells                            ...    570
Maximum angular momentum                    ...      3
Integral batch strategy                     ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy            ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel                                  ...      1
Contraction scheme used                     ... SEGMENTED contraction
Coulomb Range Separation                    ... NOT USED
Exchange Range Separation                   ... NOT USED
Finite Nucleus Model                        ... NOT USED
Auxiliary Coulomb fitting basis             ... AVAILABLE
   # of basis functions in Aux-J            ...   2130
   # of shells in Aux-J                     ...    750
   Maximum angular momentum in Aux-J        ...      4
Auxiliary J/K fitting basis                 ... NOT available
Auxiliary Correlation fitting basis         ... AVAILABLE
   # of basis functions in Aux-C            ...   3180
   # of shells in Aux-C                     ...   1080
   Maximum angular momentum in Aux-C        ...      4
Auxiliary 'external' fitting basis          ... NOT available
Integral threshold                          ...     2.500000e-11
Primitive cut-off                           ...     2.500000e-12
Primitive pair pre-selection threshold      ...     2.500000e-12

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     79636
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    144976
          la=0 lb=0:  27807 shell pairs
          la=1 lb=0:  25138 shell pairs
          la=1 lb=1:   5723 shell pairs
          la=2 lb=0:   9228 shell pairs
          la=2 lb=1:   4130 shell pairs
          la=2 lb=2:    775 shell pairs
          la=3 lb=0:   4181 shell pairs
          la=3 lb=1:   1853 shell pairs
          la=3 lb=2:    656 shell pairs
          la=3 lb=3:    145 shell pairs

Calculating one electron integrals          ... done (  0.2 sec)
Calculating RI/J V-Matrix + Cholesky decomp.... done (  0.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done (  0.8 sec)
Calculating Nuclear repulsion               ... done (  0.0 sec) ENN=   2923.427243992127 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 115.7 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            ....   2923.4272439921 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                        ... 6.617e-05
Time for diagonalization                   ...    0.253 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.233 sec
Total time needed                          ...    0.497 sec

Time for model grid setup =    0.908 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.2 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.8 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46800
Total number of batches                      ...      787
Average number of points per batch           ...       59
Average number of grid points per atom       ...      520
UseSFitting                                  ... on

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

Total number of grid points                  ...    95258
Total number of batches                      ...     1536
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1058
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                  ...   205293
Total number of batches                      ...     3256
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2281
UseSFitting                                  ... on

Time for X-Grid setup             =    4.392 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4067928756   0.000000000000 0.03600990  0.00043388  0.2180874 0.7000
  1  -1170.0546166165  -0.647823740852 0.02883519  0.00034701  0.1626131 0.7000
                               ***Turning on DIIS***
  2  -1170.4358649809  -0.381248364385 0.02109526  0.00023116  0.1207313 0.7000
  3  -1174.7925471060  -4.356682125125 0.05268610  0.00050512  0.0890545 0.0000
  4  -1170.9935529080   3.798994197966 0.00573485  0.00009480  0.0077467 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  -1171.24302870  -0.2494757883  0.001057  0.001057  0.002322  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.21563677   0.0273919264  0.000439  0.000541  0.002891  0.000035
  7  -1171.21576637  -0.0001296034  0.000157  0.000342  0.001071  0.000014
  8  -1171.21578616  -0.0000197854  0.000044  0.000046  0.000336  0.000004
  9  -1171.21578751  -0.0000013556  0.000010  0.000012  0.000049  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.594215969 Eh
New exchange energy                            =   -177.594341611 Eh
Exchange energy change after final integration =     -0.000125642 Eh
Total energy after final integration           =  -1171.215913135 Eh
Final COS-X integration done in                =    41.820 sec

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

Total Energy       :        -1171.21591314 Eh          -31870.40526 eV

Components:
Nuclear Repulsion  :         2923.42724399 Eh           79550.49958 eV
Electronic Energy  :        -4094.64315713 Eh         -111420.90483 eV
One Electron Energy:        -7399.62448425 Eh         -201354.01886 eV
Two Electron Energy:         3304.98132712 Eh           89933.11402 eV
Max COSX asymmetry :            0.00000715 Eh               0.00019 eV

Virial components:
Potential Energy   :        -2342.04227032 Eh          -63730.21016 eV
Kinetic Energy     :         1170.82635718 Eh           31859.80490 eV
Virial Ratio       :            2.00033272


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

  Last Energy change         ...    2.0583e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.2204e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0009e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.4353e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.9881e-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     -11.220397      -305.3225 
   1   2.0000     -11.218405      -305.2683 
   2   2.0000     -11.218108      -305.2602 
   3   2.0000     -11.217188      -305.2352 
   4   2.0000     -11.216552      -305.2179 
   5   2.0000     -11.214924      -305.1736 
   6   2.0000     -11.214628      -305.1655 
   7   2.0000     -11.214540      -305.1632 
   8   2.0000     -11.213114      -305.1244 
   9   2.0000     -11.213090      -305.1237 
  10   2.0000     -11.212833      -305.1167 
  11   2.0000     -11.211257      -305.0738 
  12   2.0000     -11.211153      -305.0710 
  13   2.0000     -11.209764      -305.0332 
  14   2.0000     -11.208863      -305.0087 
  15   2.0000     -11.207305      -304.9663 
  16   2.0000     -11.207049      -304.9593 
  17   2.0000     -11.206188      -304.9359 
  18   2.0000     -11.205494      -304.9170 
  19   2.0000     -11.205373      -304.9137 
  20   2.0000     -11.205309      -304.9120 
  21   2.0000     -11.204145      -304.8803 
  22   2.0000     -11.203894      -304.8734 
  23   2.0000     -11.203117      -304.8523 
  24   2.0000     -11.201483      -304.8078 
  25   2.0000     -11.200345      -304.7769 
  26   2.0000     -11.199662      -304.7583 
  27   2.0000     -11.199382      -304.7507 
  28   2.0000     -11.197900      -304.7103 
  29   2.0000     -11.193656      -304.5949 
  30   2.0000      -1.122022       -30.5318 
  31   2.0000      -1.117562       -30.4104 
  32   2.0000      -1.115267       -30.3479 
  33   2.0000      -1.104480       -30.0544 
  34   2.0000      -1.102263       -29.9941 
  35   2.0000      -1.097320       -29.8596 
  36   2.0000      -0.975082       -26.5333 
  37   2.0000      -0.972687       -26.4682 
  38   2.0000      -0.971512       -26.4362 
  39   2.0000      -0.971022       -26.4228 
  40   2.0000      -0.970944       -26.4207 
  41   2.0000      -0.959529       -26.1101 
  42   2.0000      -0.957882       -26.0653 
  43   2.0000      -0.955921       -26.0119 
  44   2.0000      -0.954890       -25.9839 
  45   2.0000      -0.947808       -25.7912 
  46   2.0000      -0.947054       -25.7707 
  47   2.0000      -0.941020       -25.6065 
  48   2.0000      -0.780821       -21.2472 
  49   2.0000      -0.779700       -21.2167 
  50   2.0000      -0.778596       -21.1867 
  51   2.0000      -0.778118       -21.1737 
  52   2.0000      -0.775699       -21.1078 
  53   2.0000      -0.769583       -20.9414 
  54   2.0000      -0.765926       -20.8419 
  55   2.0000      -0.762253       -20.7420 
  56   2.0000      -0.760691       -20.6994 
  57   2.0000      -0.755179       -20.5495 
  58   2.0000      -0.754252       -20.5242 
  59   2.0000      -0.753700       -20.5092 
  60   2.0000      -0.676431       -18.4066 
  61   2.0000      -0.663874       -18.0649 
  62   2.0000      -0.658018       -17.9056 
  63   2.0000      -0.653505       -17.7828 
  64   2.0000      -0.650900       -17.7119 
  65   2.0000      -0.643624       -17.5139 
  66   2.0000      -0.642002       -17.4698 
  67   2.0000      -0.640503       -17.4290 
  68   2.0000      -0.637491       -17.3470 
  69   2.0000      -0.634642       -17.2695 
  70   2.0000      -0.633016       -17.2252 
  71   2.0000      -0.628490       -17.1021 
  72   2.0000      -0.594789       -16.1850 
  73   2.0000      -0.587095       -15.9757 
  74   2.0000      -0.584556       -15.9066 
  75   2.0000      -0.580559       -15.7978 
  76   2.0000      -0.576371       -15.6839 
  77   2.0000      -0.572379       -15.5752 
  78   2.0000      -0.571445       -15.5498 
  79   2.0000      -0.565495       -15.3879 
  80   2.0000      -0.564172       -15.3519 
  81   2.0000      -0.559507       -15.2250 
  82   2.0000      -0.559267       -15.2184 
  83   2.0000      -0.553425       -15.0594 
  84   2.0000      -0.493393       -13.4259 
  85   2.0000      -0.491547       -13.3757 
  86   2.0000      -0.486871       -13.2484 
  87   2.0000      -0.484885       -13.1944 
  88   2.0000      -0.482185       -13.1209 
  89   2.0000      -0.482001       -13.1159 
  90   2.0000      -0.479904       -13.0589 
  91   2.0000      -0.479220       -13.0402 
  92   2.0000      -0.476079       -12.9548 
  93   2.0000      -0.474122       -12.9015 
  94   2.0000      -0.471798       -12.8383 
  95   2.0000      -0.470012       -12.7897 
  96   2.0000      -0.468393       -12.7456 
  97   2.0000      -0.466889       -12.7047 
  98   2.0000      -0.465832       -12.6759 
  99   2.0000      -0.464886       -12.6502 
 100   2.0000      -0.462923       -12.5968 
 101   2.0000      -0.461667       -12.5626 
 102   2.0000      -0.458638       -12.4802 
 103   2.0000      -0.457861       -12.4590 
 104   2.0000      -0.456493       -12.4218 
 105   2.0000      -0.456159       -12.4127 
 106   2.0000      -0.451314       -12.2809 
 107   2.0000      -0.450081       -12.2473 
 108   2.0000      -0.447312       -12.1720 
 109   2.0000      -0.445724       -12.1288 
 110   2.0000      -0.444687       -12.1005 
 111   2.0000      -0.443566       -12.0700 
 112   2.0000      -0.440461       -11.9856 
 113   2.0000      -0.439677       -11.9642 
 114   2.0000      -0.437010       -11.8916 
 115   2.0000      -0.434894       -11.8341 
 116   2.0000      -0.434207       -11.8154 
 117   2.0000      -0.431254       -11.7350 
 118   2.0000      -0.428685       -11.6651 
 119   2.0000      -0.424599       -11.5539 
 120   0.0000       0.110047         2.9945 
 121   0.0000       0.116647         3.1741 
 122   0.0000       0.123820         3.3693 
 123   0.0000       0.134593         3.6625 
 124   0.0000       0.138330         3.7641 
 125   0.0000       0.143669         3.9094 
 126   0.0000       0.147582         4.0159 
 127   0.0000       0.151361         4.1187 
 128   0.0000       0.158390         4.3100 
 129   0.0000       0.163705         4.4546 
 130   0.0000       0.164533         4.4772 
 131   0.0000       0.167401         4.5552 
 132   0.0000       0.167953         4.5702 
 133   0.0000       0.170225         4.6320 
 134   0.0000       0.175032         4.7629 
 135   0.0000       0.177745         4.8367 
 136   0.0000       0.180766         4.9189 
 137   0.0000       0.184513         5.0209 
 138   0.0000       0.185705         5.0533 
 139   0.0000       0.189198         5.1483 
 140   0.0000       0.191950         5.2232 
 141   0.0000       0.192941         5.2502 
 142   0.0000       0.196685         5.3521 
 143   0.0000       0.198352         5.3974 
 144   0.0000       0.199722         5.4347 
 145   0.0000       0.203329         5.5329 
 146   0.0000       0.203762         5.5446 
 147   0.0000       0.210166         5.7189 
 148   0.0000       0.211341         5.7509 
 149   0.0000       0.213127         5.7995 
 150   0.0000       0.215810         5.8725 
 151   0.0000       0.217344         5.9142 
 152   0.0000       0.218999         5.9593 
 153   0.0000       0.224882         6.1194 
 154   0.0000       0.227327         6.1859 
 155   0.0000       0.233504         6.3540 
 156   0.0000       0.237361         6.4589 
 157   0.0000       0.239774         6.5246 
 158   0.0000       0.243220         6.6183 
 159   0.0000       0.246942         6.7196 
 160   0.0000       0.253060         6.8861 
 161   0.0000       0.254310         6.9201 
 162   0.0000       0.258311         7.0290 
 163   0.0000       0.258678         7.0390 
 164   0.0000       0.261762         7.1229 
 165   0.0000       0.266318         7.2469 
 166   0.0000       0.267307         7.2738 
 167   0.0000       0.272013         7.4019 
 168   0.0000       0.273007         7.4289 
 169   0.0000       0.274063         7.4576 
 170   0.0000       0.276458         7.5228 
 171   0.0000       0.278383         7.5752 
 172   0.0000       0.281932         7.6718 
 173   0.0000       0.284953         7.7540 
 174   0.0000       0.285624         7.7722 
 175   0.0000       0.287224         7.8157 
 176   0.0000       0.289381         7.8744 
 177   0.0000       0.291728         7.9383 
 178   0.0000       0.292256         7.9527 
 179   0.0000       0.294768         8.0210 
 180   0.0000       0.296949         8.0804 
 181   0.0000       0.298660         8.1270 
 182   0.0000       0.300972         8.1899 
 183   0.0000       0.304415         8.2836 
 184   0.0000       0.306747         8.3470 
 185   0.0000       0.309067         8.4101 
 186   0.0000       0.313235         8.5236 
 187   0.0000       0.313726         8.5369 
 188   0.0000       0.319216         8.6863 
 189   0.0000       0.321830         8.7574 
 190   0.0000       0.324489         8.8298 
 191   0.0000       0.326469         8.8837 
 192   0.0000       0.328291         8.9332 
 193   0.0000       0.332836         9.0569 
 194   0.0000       0.334301         9.0968 
 195   0.0000       0.336361         9.1529 
 196   0.0000       0.340476         9.2648 
 197   0.0000       0.341708         9.2984 
 198   0.0000       0.348504         9.4833 
 199   0.0000       0.349274         9.5042 
 200   0.0000       0.350766         9.5448 
 201   0.0000       0.355045         9.6613 
 202   0.0000       0.358579         9.7574 
 203   0.0000       0.362114         9.8536 
 204   0.0000       0.363670         9.8960 
 205   0.0000       0.366905         9.9840 
 206   0.0000       0.368315        10.0223 
 207   0.0000       0.371875        10.1192 
 208   0.0000       0.373574        10.1655 
 209   0.0000       0.375149        10.2083 
 210   0.0000       0.381594        10.3837 
 211   0.0000       0.386105        10.5065 
 212   0.0000       0.387076        10.5329 
 213   0.0000       0.390216        10.6183 
 214   0.0000       0.397062        10.8046 
 215   0.0000       0.399276        10.8649 
 216   0.0000       0.401561        10.9270 
 217   0.0000       0.402035        10.9399 
 218   0.0000       0.405308        11.0290 
 219   0.0000       0.410761        11.1774 
 220   0.0000       0.415925        11.3179 
 221   0.0000       0.418112        11.3774 
 222   0.0000       0.420755        11.4493 
 223   0.0000       0.428857        11.6698 
 224   0.0000       0.431866        11.7517 
 225   0.0000       0.435818        11.8592 
 226   0.0000       0.441317        12.0088 
 227   0.0000       0.441555        12.0153 
 228   0.0000       0.444510        12.0957 
 229   0.0000       0.448404        12.2017 
 230   0.0000       0.451118        12.2756 
 231   0.0000       0.456507        12.4222 
 232   0.0000       0.461476        12.5574 
 233   0.0000       0.463088        12.6013 
 234   0.0000       0.464883        12.6501 
 235   0.0000       0.469821        12.7845 
 236   0.0000       0.471795        12.8382 
 237   0.0000       0.474342        12.9075 
 238   0.0000       0.480359        13.0712 
 239   0.0000       0.490745        13.3539 
 240   0.0000       0.494407        13.4535 
 241   0.0000       0.498006        13.5514 
 242   0.0000       0.500352        13.6153 
 243   0.0000       0.505256        13.7487 
 244   0.0000       0.509299        13.8587 
 245   0.0000       0.512892        13.9565 
 246   0.0000       0.517230        14.0745 
 247   0.0000       0.522956        14.2304 
 248   0.0000       0.524077        14.2609 
 249   0.0000       0.524778        14.2799 
 250   0.0000       0.528297        14.3757 
 251   0.0000       0.531785        14.4706 
 252   0.0000       0.533294        14.5117 
 253   0.0000       0.536343        14.5946 
 254   0.0000       0.538354        14.6494 
 255   0.0000       0.540274        14.7016 
 256   0.0000       0.543505        14.7895 
 257   0.0000       0.543746        14.7961 
 258   0.0000       0.546208        14.8631 
 259   0.0000       0.549974        14.9656 
 260   0.0000       0.551566        15.0089 
 261   0.0000       0.555770        15.1233 
 262   0.0000       0.556825        15.1520 
 263   0.0000       0.559774        15.2322 
 264   0.0000       0.560756        15.2589 
 265   0.0000       0.561188        15.2707 
 266   0.0000       0.566705        15.4208 
 267   0.0000       0.568129        15.4596 
 268   0.0000       0.568200        15.4615 
 269   0.0000       0.572771        15.5859 
 270   0.0000       0.574880        15.6433 
 271   0.0000       0.579262        15.7625 
 272   0.0000       0.580128        15.7861 
 273   0.0000       0.583126        15.8677 
 274   0.0000       0.584978        15.9181 
 275   0.0000       0.586740        15.9660 
 276   0.0000       0.589001        16.0275 
 277   0.0000       0.589317        16.0361 
 278   0.0000       0.592527        16.1235 
 279   0.0000       0.593707        16.1556 
 280   0.0000       0.596244        16.2246 
 281   0.0000       0.597442        16.2572 
 282   0.0000       0.598642        16.2899 
 283   0.0000       0.600740        16.3470 
 284   0.0000       0.602038        16.3823 
 285   0.0000       0.602468        16.3940 
 286   0.0000       0.607549        16.5322 
 287   0.0000       0.611013        16.6265 
 288   0.0000       0.612126        16.6568 
 289   0.0000       0.614326        16.7167 
 290   0.0000       0.617028        16.7902 
 291   0.0000       0.617531        16.8039 
 292   0.0000       0.619189        16.8490 
 293   0.0000       0.621004        16.8984 
 294   0.0000       0.622509        16.9393 
 295   0.0000       0.625363        17.0170 
 296   0.0000       0.627415        17.0728 
 297   0.0000       0.630211        17.1489 
 298   0.0000       0.631041        17.1715 
 299   0.0000       0.633506        17.2386 
 300   0.0000       0.635148        17.2833 
 301   0.0000       0.638551        17.3759 
 302   0.0000       0.640241        17.4218 
 303   0.0000       0.641601        17.4588 
 304   0.0000       0.645007        17.5515 
 305   0.0000       0.647963        17.6320 
 306   0.0000       0.648669        17.6512 
 307   0.0000       0.651787        17.7360 
 308   0.0000       0.655395        17.8342 
 309   0.0000       0.657210        17.8836 
 310   0.0000       0.659976        17.9589 
 311   0.0000       0.660367        17.9695 
 312   0.0000       0.665140        18.0994 
 313   0.0000       0.668295        18.1852 
 314   0.0000       0.674011        18.3408 
 315   0.0000       0.678122        18.4526 
 316   0.0000       0.678914        18.4742 
 317   0.0000       0.682149        18.5622 
 318   0.0000       0.686409        18.6781 
 319   0.0000       0.687650        18.7119 
 320   0.0000       0.688632        18.7386 
 321   0.0000       0.695556        18.9270 
 322   0.0000       0.697436        18.9782 
 323   0.0000       0.700549        19.0629 
 324   0.0000       0.703601        19.1460 
 325   0.0000       0.704331        19.1658 
 326   0.0000       0.708174        19.2704 
 327   0.0000       0.710424        19.3316 
 328   0.0000       0.714569        19.4444 
 329   0.0000       0.715905        19.4808 
 330   0.0000       0.718177        19.5426 
 331   0.0000       0.722823        19.6690 
 332   0.0000       0.724243        19.7077 
 333   0.0000       0.726379        19.7658 
 334   0.0000       0.728454        19.8222 
 335   0.0000       0.732896        19.9431 
 336   0.0000       0.736041        20.0287 
 337   0.0000       0.738521        20.0962 
 338   0.0000       0.739991        20.1362 
 339   0.0000       0.744333        20.2543 
 340   0.0000       0.745995        20.2996 
 341   0.0000       0.751960        20.4619 
 342   0.0000       0.754257        20.5244 
 343   0.0000       0.756000        20.5718 
 344   0.0000       0.759809        20.6754 
 345   0.0000       0.761829        20.7304 
 346   0.0000       0.765987        20.8436 
 347   0.0000       0.769553        20.9406 
 348   0.0000       0.776627        21.1331 
 349   0.0000       0.777679        21.1617 
 350   0.0000       0.780656        21.2427 
 351   0.0000       0.783662        21.3245 
 352   0.0000       0.790314        21.5055 
 353   0.0000       0.793515        21.5926 
 354   0.0000       0.798386        21.7252 
 355   0.0000       0.800625        21.7861 
 356   0.0000       0.802489        21.8368 
 357   0.0000       0.806056        21.9339 
 358   0.0000       0.812426        22.1072 
 359   0.0000       0.817638        22.2491 
 360   0.0000       0.826494        22.4900 
 361   0.0000       0.828430        22.5427 
 362   0.0000       0.829510        22.5721 
 363   0.0000       0.836276        22.7562 
 364   0.0000       0.842074        22.9140 
 365   0.0000       0.843650        22.9569 
 366   0.0000       0.851490        23.1702 
 367   0.0000       0.854096        23.2411 
 368   0.0000       0.858228        23.3536 
 369   0.0000       0.862780        23.4774 
 370   0.0000       0.865830        23.5604 
 371   0.0000       0.868437        23.6314 
 372   0.0000       0.874879        23.8067 
 373   0.0000       0.877427        23.8760 
 374   0.0000       0.881086        23.9756 
 375   0.0000       0.884214        24.0607 
 376   0.0000       0.889705        24.2101 
 377   0.0000       0.894925        24.3522 
 378   0.0000       0.896122        24.3847 
 379   0.0000       0.900584        24.5061 
 380   0.0000       0.906549        24.6684 
 381   0.0000       0.917060        24.9545 
 382   0.0000       0.924504        25.1570 
 383   0.0000       0.927235        25.2313 
 384   0.0000       0.930080        25.3088 
 385   0.0000       0.936998        25.4970 
 386   0.0000       0.941944        25.6316 
 387   0.0000       0.948330        25.8054 
 388   0.0000       0.951231        25.8843 
 389   0.0000       0.964963        26.2580 
 390   0.0000       0.970306        26.4034 
 391   0.0000       0.970336        26.4042 
 392   0.0000       0.972653        26.4672 
 393   0.0000       0.987777        26.8788 
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 866   0.0000       3.204016        87.1857 
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 940   0.0000       3.502603        95.3107 
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 964   0.0000       3.611601        98.2767 
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 1027   0.0000       3.852614       104.8350 
 1028   0.0000       3.858925       105.0067 
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 1047   0.0000       3.955829       107.6436 
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 1053   0.0000       4.002794       108.9216 
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 1057   0.0000       4.024001       109.4986 
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 1063   0.0000       4.064461       110.5996 
 1064   0.0000       4.068139       110.6997 
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 1066   0.0000       4.085494       111.1719 
 1067   0.0000       4.094168       111.4080 
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 1069   0.0000       4.105247       111.7094 
 1070   0.0000       4.108144       111.7883 
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 1074   0.0000       4.131559       112.4254 
 1075   0.0000       4.149438       112.9120 
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 1077   0.0000       4.164248       113.3150 
 1078   0.0000       4.169127       113.4477 
 1079   0.0000       4.179479       113.7294 
 1080   0.0000       4.182931       113.8234 
 1081   0.0000       4.184873       113.8762 
 1082   0.0000       4.194928       114.1498 
 1083   0.0000       4.198441       114.2454 
 1084   0.0000       4.200008       114.2880 
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 1086   0.0000       4.207331       114.4873 
 1087   0.0000       4.211564       114.6025 
 1088   0.0000       4.214374       114.6790 
 1089   0.0000       4.223774       114.9347 
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 1091   0.0000       4.226899       115.0198 
 1092   0.0000       4.227351       115.0321 
 1093   0.0000       4.234138       115.2167 
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 1097   0.0000       4.246445       115.5516 
 1098   0.0000       4.249597       115.6374 
 1099   0.0000       4.258194       115.8713 
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 1123   0.0000       4.369444       118.8986 
 1124   0.0000       4.375297       119.0579 
 1125   0.0000       4.379506       119.1724 
 1126   0.0000       4.380709       119.2051 
 1127   0.0000       4.381012       119.2134 
 1128   0.0000       4.384510       119.3086 
 1129   0.0000       4.393352       119.5492 
 1130   0.0000       4.396398       119.6321 
 1131   0.0000       4.402793       119.8061 
 1132   0.0000       4.406442       119.9054 
 1133   0.0000       4.417797       120.2144 
 1134   0.0000       4.430765       120.5672 
 1135   0.0000       4.446798       121.0035 
 1136   0.0000       4.451207       121.1235 
 1137   0.0000       4.457011       121.2814 
 1138   0.0000       4.457549       121.2961 
 1139   0.0000       4.467377       121.5635 
 1140   0.0000       4.482980       121.9881 
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 1146   0.0000       4.522774       123.0710 
 1147   0.0000       4.526727       123.1785 
 1148   0.0000       4.527556       123.2011 
 1149   0.0000       4.536951       123.4567 
 1150   0.0000       4.539374       123.5226 
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 1159   0.0000       4.591710       124.9468 
 1160   0.0000       4.601330       125.2085 
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 1165   0.0000       4.631508       126.0297 
 1166   0.0000       4.634880       126.1215 
 1167   0.0000       4.635693       126.1436 
 1168   0.0000       4.641659       126.3060 
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 1179   0.0000       4.734061       128.8203 
 1180   0.0000       4.738325       128.9364 
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 1184   0.0000       4.770333       129.8074 
 1185   0.0000       4.777520       130.0029 
 1186   0.0000       4.781327       130.1065 
 1187   0.0000       4.783587       130.1680 
 1188   0.0000       4.794228       130.4576 
 1189   0.0000       4.798887       130.5843 
 1190   0.0000       4.810528       130.9011 
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 1193   0.0000       4.823146       131.2445 
 1194   0.0000       4.825207       131.3005 
 1195   0.0000       4.837183       131.6264 
 1196   0.0000       4.846461       131.8789 
 1197   0.0000       4.847611       131.9102 
 1198   0.0000       4.852098       132.0323 
 1199   0.0000       4.863508       132.3428 
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 1203   0.0000       4.923123       133.9650 
 1204   0.0000       4.932256       134.2135 
 1205   0.0000       4.938199       134.3752 
 1206   0.0000       4.993228       135.8726 
 1207   0.0000       5.000707       136.0762 
 1208   0.0000       5.003248       136.1453 
 1209   0.0000       5.023314       136.6913 
 1210   0.0000       5.033091       136.9574 
 1211   0.0000       5.050407       137.4286 
 1212   0.0000       5.060310       137.6980 
 1213   0.0000       5.082226       138.2944 
 1214   0.0000       5.086570       138.4126 
 1215   0.0000       5.098589       138.7397 
 1216   0.0000       5.130326       139.6033 
 1217   0.0000       5.143609       139.9647 
 1218   0.0000       5.146865       140.0533 
 1219   0.0000       5.154545       140.2623 
 1220   0.0000       5.164364       140.5295 
 1221   0.0000       5.168905       140.6530 
 1222   0.0000       5.188405       141.1837 
 1223   0.0000       5.194455       141.3483 
 1224   0.0000       5.214367       141.8901 
 1225   0.0000       5.219483       142.0294 
 1226   0.0000       5.219929       142.0415 
 1227   0.0000       5.225745       142.1998 
 1228   0.0000       5.234507       142.4382 
 1229   0.0000       5.245183       142.7287 
 1230   0.0000       5.250182       142.8647 
 1231   0.0000       5.261736       143.1791 
 1232   0.0000       5.270436       143.4159 
 1233   0.0000       5.279000       143.6489 
 1234   0.0000       5.283864       143.7812 
 1235   0.0000       5.287295       143.8746 
 1236   0.0000       5.288119       143.8970 
 1237   0.0000       5.291462       143.9880 
 1238   0.0000       5.297762       144.1594 
 1239   0.0000       5.301912       144.2724 
 1240   0.0000       5.311845       144.5427 
 1241   0.0000       5.312487       144.5601 
 1242   0.0000       5.324279       144.8810 
 1243   0.0000       5.327617       144.9718 
 1244   0.0000       5.331900       145.0884 
 1245   0.0000       5.338176       145.2591 
 1246   0.0000       5.346359       145.4818 
 1247   0.0000       5.351589       145.6241 
 1248   0.0000       5.382138       146.4554 
 1249   0.0000       5.392090       146.7262 
 1250   0.0000       5.395223       146.8115 
 1251   0.0000       5.402123       146.9992 
 1252   0.0000       5.408673       147.1775 
 1253   0.0000       5.423166       147.5719 
 1254   0.0000       5.435665       147.9120 
 1255   0.0000       5.442571       148.0999 
 1256   0.0000       5.454866       148.4344 
 1257   0.0000       5.467129       148.7682 
 1258   0.0000       5.476492       149.0229 
 1259   0.0000       5.498355       149.6179 
 1260   0.0000      23.276623       633.3891 
 1261   0.0000      23.315278       634.4410 
 1262   0.0000      23.324244       634.6849 
 1263   0.0000      23.369525       635.9171 
 1264   0.0000      23.377381       636.1309 
 1265   0.0000      23.388478       636.4329 
 1266   0.0000      23.550237       640.8345 
 1267   0.0000      23.557452       641.0308 
 1268   0.0000      23.558533       641.0603 
 1269   0.0000      23.572376       641.4370 
 1270   0.0000      23.576704       641.5547 
 1271   0.0000      23.598706       642.1534 
 1272   0.0000      23.620433       642.7446 
 1273   0.0000      23.641458       643.3168 
 1274   0.0000      23.645277       643.4207 
 1275   0.0000      23.648477       643.5078 
 1276   0.0000      23.658886       643.7910 
 1277   0.0000      23.682837       644.4428 
 1278   0.0000      23.688271       644.5906 
 1279   0.0000      23.695571       644.7893 
 1280   0.0000      23.707814       645.1224 
 1281   0.0000      23.714263       645.2979 
 1282   0.0000      23.727896       645.6689 
 1283   0.0000      23.743013       646.0802 
 1284   0.0000      23.745355       646.1440 
 1285   0.0000      23.755531       646.4209 
 1286   0.0000      23.765582       646.6944 
 1287   0.0000      23.775469       646.9634 
 1288   0.0000      23.779075       647.0615 
 1289   0.0000      23.815737       648.0591 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.053204
   1 C :   -0.182120
   2 C :   -0.147473
   3 C :   -0.139060
   4 C :   -0.231002
   5 H :    0.086204
   6 H :    0.045828
   7 H :    0.081199
   8 H :    0.080605
   9 H :    0.078295
  10 H :    0.084849
  11 H :    0.065359
  12 H :    0.076976
  13 H :    0.060670
  14 H :    0.093249
  15 C :   -0.181999
  16 C :   -0.137645
  17 C :   -0.147227
  18 C :   -0.216460
  19 C :   -0.134650
  20 H :    0.083802
  21 H :    0.085746
  22 H :    0.096101
  23 H :    0.047091
  24 H :    0.083184
  25 H :    0.073917
  26 H :    0.087102
  27 H :    0.091076
  28 H :    0.082547
  29 H :    0.088142
  30 C :   -0.143750
  31 C :   -0.159525
  32 C :   -0.193380
  33 C :   -0.187588
  34 C :   -0.117428
  35 H :    0.057104
  36 H :    0.065730
  37 H :    0.085117
  38 H :    0.086024
  39 H :    0.082095
  40 H :    0.095279
  41 H :    0.087090
  42 H :    0.082203
  43 H :    0.085956
  44 H :    0.079664
  45 C :   -0.154474
  46 C :   -0.129628
  47 C :   -0.181613
  48 C :   -0.143759
  49 C :   -0.146295
  50 H :    0.024512
  51 H :    0.086919
  52 H :    0.086357
  53 H :    0.071684
  54 H :    0.088963
  55 H :    0.074931
  56 H :    0.088269
  57 H :    0.082995
  58 H :    0.077999
  59 H :    0.068401
  60 C :   -0.136428
  61 C :   -0.130710
  62 C :   -0.188465
  63 C :   -0.152238
  64 C :   -0.155986
  65 H :    0.071671
  66 H :    0.086730
  67 H :    0.082034
  68 H :    0.076054
  69 H :    0.069342
  70 H :    0.078359
  71 H :    0.054908
  72 H :    0.084404
  73 H :    0.077081
  74 H :    0.081542
  75 C :   -0.144267
  76 C :   -0.164214
  77 C :   -0.141101
  78 C :   -0.138626
  79 C :   -0.182845
  80 H :    0.069291
  81 H :    0.089949
  82 H :    0.068648
  83 H :    0.075956
  84 H :    0.083668
  85 H :    0.051497
  86 H :    0.084725
  87 H :    0.081156
  88 H :    0.087541
  89 H :    0.079371
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.252634
   1 C :   -0.235821
   2 C :   -0.240449
   3 C :   -0.244924
   4 C :   -0.247953
   5 H :    0.120637
   6 H :    0.129882
   7 H :    0.126179
   8 H :    0.120888
   9 H :    0.113922
  10 H :    0.114616
  11 H :    0.116125
  12 H :    0.127128
  13 H :    0.124915
  14 H :    0.122178
  15 C :   -0.265093
  16 C :   -0.229128
  17 C :   -0.233748
  18 C :   -0.238188
  19 C :   -0.239505
  20 H :    0.121154
  21 H :    0.125072
  22 H :    0.121636
  23 H :    0.120479
  24 H :    0.111497
  25 H :    0.118227
  26 H :    0.119998
  27 H :    0.111504
  28 H :    0.128350
  29 H :    0.127699
  30 C :   -0.236018
  31 C :   -0.239209
  32 C :   -0.230296
  33 C :   -0.244886
  34 C :   -0.234429
  35 H :    0.123775
  36 H :    0.118483
  37 H :    0.114319
  38 H :    0.121445
  39 H :    0.124057
  40 H :    0.118151
  41 H :    0.119066
  42 H :    0.118307
  43 H :    0.123309
  44 H :    0.107272
  45 C :   -0.235351
  46 C :   -0.244452
  47 C :   -0.236581
  48 C :   -0.238290
  49 C :   -0.247457
  50 H :    0.110193
  51 H :    0.121823
  52 H :    0.117999
  53 H :    0.115204
  54 H :    0.119049
  55 H :    0.116292
  56 H :    0.127804
  57 H :    0.126114
  58 H :    0.122196
  59 H :    0.123989
  60 C :   -0.246016
  61 C :   -0.230858
  62 C :   -0.251401
  63 C :   -0.249973
  64 C :   -0.253218
  65 H :    0.134154
  66 H :    0.122891
  67 H :    0.115698
  68 H :    0.115950
  69 H :    0.124232
  70 H :    0.121092
  71 H :    0.127319
  72 H :    0.123766
  73 H :    0.124471
  74 H :    0.124142
  75 C :   -0.246148
  76 C :   -0.274652
  77 C :   -0.238894
  78 C :   -0.232876
  79 C :   -0.240761
  80 H :    0.134353
  81 H :    0.116461
  82 H :    0.120976
  83 H :    0.117078
  84 H :    0.130726
  85 H :    0.124250
  86 H :    0.132734
  87 H :    0.118575
  88 H :    0.118003
  89 H :    0.121402

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.757322  s :     2.757322
      pz      :     1.008541  p :     3.028887
      px      :     1.004918
      py      :     1.015428
      dz2     :     0.081238  d :     0.420647
      dxz     :     0.064414
      dyz     :     0.100895
      dx2y2   :     0.085718
      dxy     :     0.088382
      f0      :     0.005640  f :     0.045779
      f+1     :     0.005864
      f-1     :     0.007044
      f+2     :     0.008127
      f-2     :     0.005574
      f+3     :     0.006455
      f-3     :     0.007075
  1 C s       :     2.771331  s :     2.771331
      pz      :     1.003798  p :     3.016666
      px      :     0.999931
      py      :     1.012937
      dz2     :     0.086252  d :     0.404744
      dxz     :     0.054808
      dyz     :     0.094733
      dx2y2   :     0.091992
      dxy     :     0.076958
      f0      :     0.005377  f :     0.043081
      f+1     :     0.006402
      f-1     :     0.006277
      f+2     :     0.006832
      f-2     :     0.005620
      f+3     :     0.008348
      f-3     :     0.004225
  2 C s       :     2.754267  s :     2.754267
      pz      :     1.008090  p :     3.034596
      px      :     1.018528
      py      :     1.007977
      dz2     :     0.082514  d :     0.407872
      dxz     :     0.084610
      dyz     :     0.081727
      dx2y2   :     0.056331
      dxy     :     0.102691
      f0      :     0.007777  f :     0.043714
      f+1     :     0.003526
      f-1     :     0.007507
      f+2     :     0.008423
      f-2     :     0.005191
      f+3     :     0.005479
      f-3     :     0.005811
  3 C s       :     2.763060  s :     2.763060
      pz      :     1.008526  p :     3.028124
      px      :     1.011051
      py      :     1.008547
      dz2     :     0.107068  d :     0.409696
      dxz     :     0.037890
      dyz     :     0.083092
      dx2y2   :     0.104873
      dxy     :     0.076773
      f0      :     0.003333  f :     0.044043
      f+1     :     0.005720
      f-1     :     0.007574
      f+2     :     0.007394
      f-2     :     0.007245
      f+3     :     0.006283
      f-3     :     0.006494
  4 C s       :     2.775829  s :     2.775829
      pz      :     1.013597  p :     3.020426
      px      :     1.011560
      py      :     0.995269
      dz2     :     0.075518  d :     0.409568
      dxz     :     0.067052
      dyz     :     0.109775
      dx2y2   :     0.077912
      dxy     :     0.079311
      f0      :     0.006891  f :     0.042129
      f+1     :     0.003965
      f-1     :     0.007306
      f+2     :     0.005382
      f-2     :     0.007538
      f+3     :     0.005170
      f-3     :     0.005878
  5 H s       :     0.817768  s :     0.817768
      pz      :     0.027934  p :     0.061595
      px      :     0.016473
      py      :     0.017188
  6 H s       :     0.812950  s :     0.812950
      pz      :     0.013684  p :     0.057168
      px      :     0.028659
      py      :     0.014824
  7 H s       :     0.818962  s :     0.818962
      pz      :     0.011253  p :     0.054859
      px      :     0.031460
      py      :     0.012146
  8 H s       :     0.818940  s :     0.818940
      pz      :     0.027173  p :     0.060172
      px      :     0.018168
      py      :     0.014831
  9 H s       :     0.821233  s :     0.821233
      pz      :     0.019241  p :     0.064845
      px      :     0.028249
      py      :     0.017355
 10 H s       :     0.820034  s :     0.820034
      pz      :     0.016079  p :     0.065350
      px      :     0.023465
      py      :     0.025806
 11 H s       :     0.822372  s :     0.822372
      pz      :     0.032656  p :     0.061502
      px      :     0.015793
      py      :     0.013053
 12 H s       :     0.816215  s :     0.816215
      pz      :     0.012033  p :     0.056658
      px      :     0.030953
      py      :     0.013671
 13 H s       :     0.819793  s :     0.819793
      pz      :     0.020514  p :     0.055292
      px      :     0.014563
      py      :     0.020216
 14 H s       :     0.824099  s :     0.824099
      pz      :     0.011768  p :     0.053723
      px      :     0.028337
      py      :     0.013618
 15 C s       :     2.767604  s :     2.767604
      pz      :     1.004927  p :     3.032790
      px      :     1.011071
      py      :     1.016792
      dz2     :     0.112478  d :     0.421201
      dxz     :     0.036575
      dyz     :     0.087767
      dx2y2   :     0.110209
      dxy     :     0.074171
      f0      :     0.003803  f :     0.043498
      f+1     :     0.004719
      f-1     :     0.007746
      f+2     :     0.006303
      f-2     :     0.007854
      f+3     :     0.007830
      f-3     :     0.005244
 16 C s       :     2.784756  s :     2.784756
      pz      :     1.009734  p :     3.022235
      px      :     1.013823
      py      :     0.998678
      dz2     :     0.068063  d :     0.384436
      dxz     :     0.070658
      dyz     :     0.094353
      dx2y2   :     0.052918
      dxy     :     0.098445
      f0      :     0.005830  f :     0.037699
      f+1     :     0.003619
      f-1     :     0.006840
      f+2     :     0.005013
      f-2     :     0.006115
      f+3     :     0.003878
      f-3     :     0.006404
 17 C s       :     2.771625  s :     2.771625
      pz      :     1.014907  p :     3.038416
      px      :     1.013813
      py      :     1.009696
      dz2     :     0.086612  d :     0.384183
      dxz     :     0.067928
      dyz     :     0.067175
      dx2y2   :     0.065515
      dxy     :     0.096954
      f0      :     0.004346  f :     0.039524
      f+1     :     0.006348
      f-1     :     0.005292
      f+2     :     0.008264
      f-2     :     0.003737
      f+3     :     0.004392
      f-3     :     0.007145
 18 C s       :     2.782821  s :     2.782821
      pz      :     1.012058  p :     3.037208
      px      :     1.016329
      py      :     1.008822
      dz2     :     0.077616  d :     0.380494
      dxz     :     0.044054
      dyz     :     0.087391
      dx2y2   :     0.097103
      dxy     :     0.074331
      f0      :     0.004383  f :     0.037665
      f+1     :     0.003653
      f-1     :     0.005825
      f+2     :     0.006325
      f-2     :     0.004599
      f+3     :     0.007716
      f-3     :     0.005164
 19 C s       :     2.788478  s :     2.788478
      pz      :     1.000735  p :     3.012441
      px      :     1.003403
      py      :     1.008303
      dz2     :     0.053331  d :     0.398204
      dxz     :     0.092463
      dyz     :     0.105428
      dx2y2   :     0.063842
      dxy     :     0.083140
      f0      :     0.005416  f :     0.040382
      f+1     :     0.005293
      f-1     :     0.006777
      f+2     :     0.005415
      f-2     :     0.005844
      f+3     :     0.005047
      f-3     :     0.006591
 20 H s       :     0.821985  s :     0.821985
      pz      :     0.031199  p :     0.056861
      px      :     0.014319
      py      :     0.011343
 21 H s       :     0.818634  s :     0.818634
      pz      :     0.012020  p :     0.056294
      px      :     0.032229
      py      :     0.012044
 22 H s       :     0.823934  s :     0.823934
      pz      :     0.012489  p :     0.054430
      px      :     0.023126
      py      :     0.018816
 23 H s       :     0.820661  s :     0.820661
      pz      :     0.022145  p :     0.058861
      px      :     0.018170
      py      :     0.018545
 24 H s       :     0.822374  s :     0.822374
      pz      :     0.030374  p :     0.066129
      px      :     0.020366
      py      :     0.015389
 25 H s       :     0.821683  s :     0.821683
      pz      :     0.013005  p :     0.060090
      px      :     0.026713
      py      :     0.020373
 26 H s       :     0.822034  s :     0.822034
      pz      :     0.030509  p :     0.057967
      px      :     0.012410
      py      :     0.015048
 27 H s       :     0.826269  s :     0.826269
      pz      :     0.015494  p :     0.062227
      px      :     0.033067
      py      :     0.013666
 28 H s       :     0.819197  s :     0.819197
      pz      :     0.018336  p :     0.052453
      px      :     0.020258
      py      :     0.013859
 29 H s       :     0.819358  s :     0.819358
      pz      :     0.019669  p :     0.052943
      px      :     0.013721
      py      :     0.019554
 30 C s       :     2.789340  s :     2.789340
      pz      :     1.004395  p :     3.021802
      px      :     1.010913
      py      :     1.006494
      dz2     :     0.056266  d :     0.386949
      dxz     :     0.103781
      dyz     :     0.089669
      dx2y2   :     0.059194
      dxy     :     0.078038
      f0      :     0.004699  f :     0.037928
      f+1     :     0.004590
      f-1     :     0.008153
      f+2     :     0.006241
      f-2     :     0.004762
      f+3     :     0.002691
      f-3     :     0.006792
 31 C s       :     2.787045  s :     2.787045
      pz      :     1.010366  p :     3.032439
      px      :     1.000159
      py      :     1.021914
      dz2     :     0.073769  d :     0.381965
      dxz     :     0.065019
      dyz     :     0.103434
      dx2y2   :     0.097505
      dxy     :     0.042238
      f0      :     0.005747  f :     0.037761
      f+1     :     0.005052
      f-1     :     0.005510
      f+2     :     0.005378
      f-2     :     0.007365
      f+3     :     0.005487
      f-3     :     0.003223
 32 C s       :     2.792325  s :     2.792325
      pz      :     1.004535  p :     3.023219
      px      :     1.015301
      py      :     1.003383
      dz2     :     0.081412  d :     0.377543
      dxz     :     0.083239
      dyz     :     0.058045
      dx2y2   :     0.062132
      dxy     :     0.092715
      f0      :     0.004726  f :     0.037210
      f+1     :     0.005396
      f-1     :     0.006164
      f+2     :     0.004301
      f-2     :     0.005465
      f+3     :     0.005939
      f-3     :     0.005218
 33 C s       :     2.764124  s :     2.764124
      pz      :     1.014523  p :     3.040350
      px      :     1.015971
      py      :     1.009856
      dz2     :     0.095747  d :     0.400411
      dxz     :     0.036776
      dyz     :     0.086508
      dx2y2   :     0.098423
      dxy     :     0.082957
      f0      :     0.004539  f :     0.040001
      f+1     :     0.004194
      f-1     :     0.006699
      f+2     :     0.004510
      f-2     :     0.007099
      f+3     :     0.005514
      f-3     :     0.007446
 34 C s       :     2.772205  s :     2.772205
      pz      :     1.010844  p :     3.030095
      px      :     1.016753
      py      :     1.002498
      dz2     :     0.075172  d :     0.393460
      dxz     :     0.073380
      dyz     :     0.093754
      dx2y2   :     0.035115
      dxy     :     0.116039
      f0      :     0.007573  f :     0.038669
      f+1     :     0.003142
      f-1     :     0.005826
      f+2     :     0.007017
      f-2     :     0.005676
      f+3     :     0.004210
      f-3     :     0.005225
 35 H s       :     0.824549  s :     0.824549
      pz      :     0.013234  p :     0.051676
      px      :     0.023483
      py      :     0.014959
 36 H s       :     0.820796  s :     0.820796
      pz      :     0.025107  p :     0.060721
      px      :     0.022292
      py      :     0.013322
 37 H s       :     0.819312  s :     0.819312
      pz      :     0.023816  p :     0.066369
      px      :     0.015171
      py      :     0.027382
 38 H s       :     0.827659  s :     0.827659
      pz      :     0.010031  p :     0.050895
      px      :     0.030979
      py      :     0.009885
 39 H s       :     0.821634  s :     0.821634
      pz      :     0.011998  p :     0.054309
      px      :     0.017843
      py      :     0.024468
 40 H s       :     0.825767  s :     0.825767
      pz      :     0.026721  p :     0.056082
      px      :     0.017063
      py      :     0.012298
 41 H s       :     0.816752  s :     0.816752
      pz      :     0.015520  p :     0.064183
      px      :     0.033895
      py      :     0.014768
 42 H s       :     0.820766  s :     0.820766
      pz      :     0.031254  p :     0.060927
      px      :     0.013931
      py      :     0.015742
 43 H s       :     0.822621  s :     0.822621
      pz      :     0.014458  p :     0.054070
      px      :     0.022601
      py      :     0.017011
 44 H s       :     0.824412  s :     0.824412
      pz      :     0.017392  p :     0.068315
      px      :     0.025888
      py      :     0.025035
 45 C s       :     2.792229  s :     2.792229
      pz      :     1.016180  p :     3.019502
      px      :     0.998735
      py      :     1.004587
      dz2     :     0.038487  d :     0.386246
      dxz     :     0.097904
      dyz     :     0.082382
      dx2y2   :     0.087472
      dxy     :     0.080001
      f0      :     0.003245  f :     0.037374
      f+1     :     0.004437
      f-1     :     0.006791
      f+2     :     0.004352
      f-2     :     0.004886
      f+3     :     0.007962
      f-3     :     0.005702
 46 C s       :     2.754475  s :     2.754475
      pz      :     1.023046  p :     3.042136
      px      :     1.010826
      py      :     1.008263
      dz2     :     0.068758  d :     0.404773
      dxz     :     0.064215
      dyz     :     0.075606
      dx2y2   :     0.094366
      dxy     :     0.101827
      f0      :     0.004605  f :     0.043068
      f+1     :     0.004922
      f-1     :     0.002752
      f+2     :     0.005451
      f-2     :     0.008226
      f+3     :     0.010275
      f-3     :     0.006836
 47 C s       :     2.778819  s :     2.778819
      pz      :     1.009128  p :     3.021244
      px      :     1.005679
      py      :     1.006437
      dz2     :     0.068791  d :     0.397987
      dxz     :     0.054417
      dyz     :     0.095998
      dx2y2   :     0.082469
      dxy     :     0.096312
      f0      :     0.004322  f :     0.038532
      f+1     :     0.004683
      f-1     :     0.005321
      f+2     :     0.003606
      f-2     :     0.006386
      f+3     :     0.005822
      f-3     :     0.008392
 48 C s       :     2.788912  s :     2.788912
      pz      :     1.003529  p :     3.027046
      px      :     1.027578
      py      :     0.995939
      dz2     :     0.089312  d :     0.382888
      dxz     :     0.075989
      dyz     :     0.051575
      dx2y2   :     0.081493
      dxy     :     0.084518
      f0      :     0.005181  f :     0.039444
      f+1     :     0.004449
      f-1     :     0.005216
      f+2     :     0.007690
      f-2     :     0.003800
      f+3     :     0.005410
      f-3     :     0.007698
 49 C s       :     2.792627  s :     2.792627
      pz      :     1.003025  p :     3.024966
      px      :     1.021770
      py      :     1.000171
      dz2     :     0.065804  d :     0.390318
      dxz     :     0.090282
      dyz     :     0.057656
      dx2y2   :     0.084943
      dxy     :     0.091633
      f0      :     0.004380  f :     0.039546
      f+1     :     0.003929
      f-1     :     0.003914
      f+2     :     0.007888
      f-2     :     0.004934
      f+3     :     0.006580
      f-3     :     0.007921
 50 H s       :     0.829286  s :     0.829286
      pz      :     0.023448  p :     0.060520
      px      :     0.016403
      py      :     0.020669
 51 H s       :     0.825817  s :     0.825817
      pz      :     0.019012  p :     0.052359
      px      :     0.022757
      py      :     0.010591
 52 H s       :     0.818390  s :     0.818390
      pz      :     0.033243  p :     0.063612
      px      :     0.014721
      py      :     0.015648
 53 H s       :     0.818640  s :     0.818640
      pz      :     0.021181  p :     0.066156
      px      :     0.016926
      py      :     0.028049
 54 H s       :     0.823097  s :     0.823097
      pz      :     0.025562  p :     0.057854
      px      :     0.014752
      py      :     0.017540
 55 H s       :     0.821670  s :     0.821670
      pz      :     0.015263  p :     0.062038
      px      :     0.027774
      py      :     0.019002
 56 H s       :     0.818081  s :     0.818081
      pz      :     0.012095  p :     0.054115
      px      :     0.013017
      py      :     0.029003
 57 H s       :     0.814305  s :     0.814305
      pz      :     0.030923  p :     0.059582
      px      :     0.014545
      py      :     0.014114
 58 H s       :     0.820470  s :     0.820470
      pz      :     0.018977  p :     0.057334
      px      :     0.015496
      py      :     0.022861
 59 H s       :     0.821224  s :     0.821224
      pz      :     0.030615  p :     0.054786
      px      :     0.013452
      py      :     0.010719
 60 C s       :     2.756419  s :     2.756419
      pz      :     0.999431  p :     3.020711
      px      :     1.010790
      py      :     1.010490
      dz2     :     0.101983  d :     0.423094
      dxz     :     0.037360
      dyz     :     0.091538
      dx2y2   :     0.114739
      dxy     :     0.077474
      f0      :     0.004656  f :     0.045793
      f+1     :     0.006235
      f-1     :     0.006159
      f+2     :     0.007707
      f-2     :     0.006967
      f+3     :     0.008470
      f-3     :     0.005598
 61 C s       :     2.757040  s :     2.757040
      pz      :     1.006404  p :     3.028538
      px      :     1.017863
      py      :     1.004271
      dz2     :     0.085932  d :     0.402324
      dxz     :     0.082076
      dyz     :     0.077813
      dx2y2   :     0.054705
      dxy     :     0.101797
      f0      :     0.006922  f :     0.042955
      f+1     :     0.005088
      f-1     :     0.008084
      f+2     :     0.007422
      f-2     :     0.004017
      f+3     :     0.004139
      f-3     :     0.007283
 62 C s       :     2.769029  s :     2.769029
      pz      :     1.002198  p :     3.014226
      px      :     1.005434
      py      :     1.006595
      dz2     :     0.086644  d :     0.424993
      dxz     :     0.087722
      dyz     :     0.093978
      dx2y2   :     0.055345
      dxy     :     0.101305
      f0      :     0.005994  f :     0.043152
      f+1     :     0.004490
      f-1     :     0.008805
      f+2     :     0.007547
      f-2     :     0.005367
      f+3     :     0.003353
      f-3     :     0.007597
 63 C s       :     2.772101  s :     2.772101
      pz      :     1.001320  p :     3.022266
      px      :     1.002136
      py      :     1.018810
      dz2     :     0.100962  d :     0.410626
      dxz     :     0.045910
      dyz     :     0.085743
      dx2y2   :     0.101906
      dxy     :     0.076106
      f0      :     0.003808  f :     0.044980
      f+1     :     0.006464
      f-1     :     0.007415
      f+2     :     0.007296
      f-2     :     0.007369
      f+3     :     0.007856
      f-3     :     0.004773
 64 C s       :     2.759424  s :     2.759424
      pz      :     1.014645  p :     3.019098
      px      :     1.010933
      py      :     0.993521
      dz2     :     0.083591  d :     0.429517
      dxz     :     0.087853
      dyz     :     0.093945
      dx2y2   :     0.061608
      dxy     :     0.102520
      f0      :     0.009749  f :     0.045179
      f+1     :     0.003907
      f-1     :     0.005624
      f+2     :     0.008373
      f-2     :     0.005948
      f+3     :     0.005265
      f-3     :     0.006313
 65 H s       :     0.811084  s :     0.811084
      pz      :     0.028744  p :     0.054763
      px      :     0.012977
      py      :     0.013041
 66 H s       :     0.816181  s :     0.816181
      pz      :     0.013697  p :     0.060928
      px      :     0.033749
      py      :     0.013482
 67 H s       :     0.820911  s :     0.820911
      pz      :     0.014198  p :     0.063391
      px      :     0.026812
      py      :     0.022382
 68 H s       :     0.819702  s :     0.819702
      pz      :     0.023464  p :     0.064348
      px      :     0.024866
      py      :     0.016018
 69 H s       :     0.818085  s :     0.818085
      pz      :     0.021380  p :     0.057683
      px      :     0.021809
      py      :     0.014494
 70 H s       :     0.822816  s :     0.822816
      pz      :     0.011656  p :     0.056092
      px      :     0.025213
      py      :     0.019223
 71 H s       :     0.817575  s :     0.817575
      pz      :     0.027530  p :     0.055105
      px      :     0.015099
      py      :     0.012476
 72 H s       :     0.820632  s :     0.820632
      pz      :     0.010947  p :     0.055603
      px      :     0.032625
      py      :     0.012031
 73 H s       :     0.819931  s :     0.819931
      pz      :     0.016461  p :     0.055598
      px      :     0.017149
      py      :     0.021988
 74 H s       :     0.813800  s :     0.813800
      pz      :     0.016287  p :     0.062057
      px      :     0.027443
      py      :     0.018327
 75 C s       :     2.759865  s :     2.759865
      pz      :     1.026416  p :     3.022886
      px      :     0.991538
      py      :     1.004932
      dz2     :     0.089156  d :     0.419029
      dxz     :     0.095234
      dyz     :     0.089752
      dx2y2   :     0.057605
      dxy     :     0.087282
      f0      :     0.007661  f :     0.044368
      f+1     :     0.010567
      f-1     :     0.006297
      f+2     :     0.006308
      f-2     :     0.004446
      f+3     :     0.004963
      f-3     :     0.004125
 76 C s       :     2.756954  s :     2.756954
      pz      :     1.016151  p :     3.021284
      px      :     0.997343
      py      :     1.007790
      dz2     :     0.096883  d :     0.449459
      dxz     :     0.107935
      dyz     :     0.095335
      dx2y2   :     0.049044
      dxy     :     0.100263
      f0      :     0.007532  f :     0.046955
      f+1     :     0.011167
      f-1     :     0.006611
      f+2     :     0.005635
      f-2     :     0.006431
      f+3     :     0.005976
      f-3     :     0.003603
 77 C s       :     2.789180  s :     2.789180
      pz      :     0.994153  p :     3.014253
      px      :     1.012963
      py      :     1.007137
      dz2     :     0.088577  d :     0.394656
      dxz     :     0.083713
      dyz     :     0.056705
      dx2y2   :     0.101598
      dxy     :     0.064062
      f0      :     0.004413  f :     0.040805
      f+1     :     0.007192
      f-1     :     0.005593
      f+2     :     0.006741
      f-2     :     0.004646
      f+3     :     0.003608
      f-3     :     0.008611
 78 C s       :     2.779792  s :     2.779792
      pz      :     1.010287  p :     3.026194
      px      :     1.008965
      py      :     1.006942
      dz2     :     0.093091  d :     0.386325
      dxz     :     0.088073
      dyz     :     0.067192
      dx2y2   :     0.039025
      dxy     :     0.098944
      f0      :     0.008091  f :     0.040566
      f+1     :     0.006358
      f-1     :     0.004197
      f+2     :     0.008470
      f-2     :     0.005197
      f+3     :     0.005582
      f-3     :     0.002671
 79 C s       :     2.766399  s :     2.766399
      pz      :     1.002156  p :     3.028194
      px      :     1.001707
      py      :     1.024331
      dz2     :     0.088970  d :     0.405038
      dxz     :     0.100345
      dyz     :     0.057557
      dx2y2   :     0.097593
      dxy     :     0.060573
      f0      :     0.005419  f :     0.041129
      f+1     :     0.007809
      f-1     :     0.005071
      f+2     :     0.004912
      f-2     :     0.007357
      f+3     :     0.003919
      f-3     :     0.006642
 80 H s       :     0.811682  s :     0.811682
      pz      :     0.015211  p :     0.053965
      px      :     0.011789
      py      :     0.026965
 81 H s       :     0.820600  s :     0.820600
      pz      :     0.015287  p :     0.062938
      px      :     0.024279
      py      :     0.023372
 82 H s       :     0.821584  s :     0.821584
      pz      :     0.018400  p :     0.057440
      px      :     0.015789
      py      :     0.023251
 83 H s       :     0.824512  s :     0.824512
      pz      :     0.013037  p :     0.058410
      px      :     0.018669
      py      :     0.026705
 84 H s       :     0.819295  s :     0.819295
      pz      :     0.024996  p :     0.049979
      px      :     0.010051
      py      :     0.014932
 85 H s       :     0.819928  s :     0.819928
      pz      :     0.011215  p :     0.055823
      px      :     0.011961
      py      :     0.032646
 86 H s       :     0.815479  s :     0.815479
      pz      :     0.012206  p :     0.051786
      px      :     0.013281
      py      :     0.026300
 87 H s       :     0.817968  s :     0.817968
      pz      :     0.014493  p :     0.063457
      px      :     0.022374
      py      :     0.026590
 88 H s       :     0.820602  s :     0.820602
      pz      :     0.015227  p :     0.061395
      px      :     0.012618
      py      :     0.033549
 89 H s       :     0.818793  s :     0.818793
      pz      :     0.027364  p :     0.059806
      px      :     0.014722
      py      :     0.017720


                      *****************************
                      * 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      6.0532     6.0000    -0.0532     3.8847     3.8847    -0.0000
  1 C      6.1821     6.0000    -0.1821     3.9204     3.9204    -0.0000
  2 C      6.1475     6.0000    -0.1475     3.8929     3.8929     0.0000
  3 C      6.1391     6.0000    -0.1391     3.8747     3.8747     0.0000
  4 C      6.2310     6.0000    -0.2310     3.8907     3.8907    -0.0000
  5 H      0.9138     1.0000     0.0862     0.9796     0.9796    -0.0000
  6 H      0.9542     1.0000     0.0458     0.9874     0.9874    -0.0000
  7 H      0.9188     1.0000     0.0812     0.9766     0.9766    -0.0000
  8 H      0.9194     1.0000     0.0806     0.9756     0.9756     0.0000
  9 H      0.9217     1.0000     0.0783     0.9753     0.9753     0.0000
 10 H      0.9152     1.0000     0.0848     0.9764     0.9764     0.0000
 11 H      0.9346     1.0000     0.0654     0.9806     0.9806    -0.0000
 12 H      0.9230     1.0000     0.0770     0.9783     0.9783     0.0000
 13 H      0.9393     1.0000     0.0607     0.9819     0.9819    -0.0000
 14 H      0.9068     1.0000     0.0932     0.9710     0.9710    -0.0000
 15 C      6.1820     6.0000    -0.1820     3.9104     3.9104     0.0000
 16 C      6.1376     6.0000    -0.1376     3.8803     3.8803    -0.0000
 17 C      6.1472     6.0000    -0.1472     3.8936     3.8936    -0.0000
 18 C      6.2165     6.0000    -0.2165     3.8844     3.8844    -0.0000
 19 C      6.1346     6.0000    -0.1346     3.8780     3.8780     0.0000
 20 H      0.9162     1.0000     0.0838     0.9735     0.9735    -0.0000
 21 H      0.9143     1.0000     0.0857     0.9747     0.9747     0.0000
 22 H      0.9039     1.0000     0.0961     0.9729     0.9729    -0.0000
 23 H      0.9529     1.0000     0.0471     0.9950     0.9950     0.0000
 24 H      0.9168     1.0000     0.0832     0.9760     0.9760    -0.0000
 25 H      0.9261     1.0000     0.0739     0.9810     0.9810    -0.0000
 26 H      0.9129     1.0000     0.0871     0.9771     0.9771    -0.0000
 27 H      0.9089     1.0000     0.0911     0.9763     0.9763    -0.0000
 28 H      0.9175     1.0000     0.0825     0.9742     0.9742     0.0000
 29 H      0.9119     1.0000     0.0881     0.9771     0.9771     0.0000
 30 C      6.1438     6.0000    -0.1438     3.8878     3.8878    -0.0000
 31 C      6.1595     6.0000    -0.1595     3.8818     3.8818    -0.0000
 32 C      6.1934     6.0000    -0.1934     3.9212     3.9212    -0.0000
 33 C      6.1876     6.0000    -0.1876     3.9227     3.9227    -0.0000
 34 C      6.1174     6.0000    -0.1174     3.8623     3.8623    -0.0000
 35 H      0.9429     1.0000     0.0571     0.9902     0.9902    -0.0000
 36 H      0.9343     1.0000     0.0657     1.0005     1.0005    -0.0000
 37 H      0.9149     1.0000     0.0851     0.9777     0.9777    -0.0000
 38 H      0.9140     1.0000     0.0860     0.9652     0.9652     0.0000
 39 H      0.9179     1.0000     0.0821     0.9733     0.9733    -0.0000
 40 H      0.9047     1.0000     0.0953     0.9720     0.9720    -0.0000
 41 H      0.9129     1.0000     0.0871     0.9791     0.9791    -0.0000
 42 H      0.9178     1.0000     0.0822     0.9773     0.9773    -0.0000
 43 H      0.9140     1.0000     0.0860     0.9735     0.9735    -0.0000
 44 H      0.9203     1.0000     0.0797     0.9807     0.9807     0.0000
 45 C      6.1545     6.0000    -0.1545     3.8743     3.8743    -0.0000
 46 C      6.1296     6.0000    -0.1296     3.9038     3.9038    -0.0000
 47 C      6.1816     6.0000    -0.1816     3.8996     3.8996    -0.0000
 48 C      6.1438     6.0000    -0.1438     3.9104     3.9104    -0.0000
 49 C      6.1463     6.0000    -0.1463     3.8534     3.8534    -0.0000
 50 H      0.9755     1.0000     0.0245     0.9899     0.9899    -0.0000
 51 H      0.9131     1.0000     0.0869     0.9750     0.9750    -0.0000
 52 H      0.9136     1.0000     0.0864     0.9850     0.9850    -0.0000
 53 H      0.9283     1.0000     0.0717     0.9821     0.9821    -0.0000
 54 H      0.9110     1.0000     0.0890     0.9731     0.9731    -0.0000
 55 H      0.9251     1.0000     0.0749     0.9750     0.9750    -0.0000
 56 H      0.9117     1.0000     0.0883     0.9799     0.9799     0.0000
 57 H      0.9170     1.0000     0.0830     0.9753     0.9753    -0.0000
 58 H      0.9220     1.0000     0.0780     0.9783     0.9783    -0.0000
 59 H      0.9316     1.0000     0.0684     0.9810     0.9810    -0.0000
 60 C      6.1364     6.0000    -0.1364     3.9307     3.9307     0.0000
 61 C      6.1307     6.0000    -0.1307     3.9010     3.9010     0.0000
 62 C      6.1885     6.0000    -0.1885     3.8859     3.8859     0.0000
 63 C      6.1522     6.0000    -0.1522     3.8631     3.8631    -0.0000
 64 C      6.1560     6.0000    -0.1560     3.8953     3.8953     0.0000
 65 H      0.9283     1.0000     0.0717     0.9799     0.9799     0.0000
 66 H      0.9133     1.0000     0.0867     0.9761     0.9761     0.0000
 67 H      0.9180     1.0000     0.0820     0.9828     0.9828     0.0000
 68 H      0.9239     1.0000     0.0761     0.9784     0.9784     0.0000
 69 H      0.9307     1.0000     0.0693     0.9757     0.9757     0.0000
 70 H      0.9216     1.0000     0.0784     0.9772     0.9772     0.0000
 71 H      0.9451     1.0000     0.0549     0.9892     0.9892    -0.0000
 72 H      0.9156     1.0000     0.0844     0.9777     0.9777    -0.0000
 73 H      0.9229     1.0000     0.0771     0.9745     0.9745    -0.0000
 74 H      0.9185     1.0000     0.0815     0.9753     0.9753    -0.0000
 75 C      6.1443     6.0000    -0.1443     3.9019     3.9019    -0.0000
 76 C      6.1642     6.0000    -0.1642     3.8631     3.8631    -0.0000
 77 C      6.1411     6.0000    -0.1411     3.8886     3.8886     0.0000
 78 C      6.1386     6.0000    -0.1386     3.9107     3.9107     0.0000
 79 C      6.1828     6.0000    -0.1828     3.9113     3.9113     0.0000
 80 H      0.9307     1.0000     0.0693     0.9753     0.9753    -0.0000
 81 H      0.9101     1.0000     0.0899     0.9799     0.9799    -0.0000
 82 H      0.9314     1.0000     0.0686     0.9722     0.9722    -0.0000
 83 H      0.9240     1.0000     0.0760     0.9720     0.9720     0.0000
 84 H      0.9163     1.0000     0.0837     0.9749     0.9749     0.0000
 85 H      0.9485     1.0000     0.0515     0.9923     0.9923     0.0000
 86 H      0.9153     1.0000     0.0847     0.9778     0.9778     0.0000
 87 H      0.9188     1.0000     0.0812     0.9788     0.9788     0.0000
 88 H      0.9125     1.0000     0.0875     0.9749     0.9749     0.0000
 89 H      0.9206     1.0000     0.0794     0.9751     0.9751     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9851 B(  0-C ,  4-C ) :   0.9582 B(  0-C ,  5-H ) :   0.9854 
B(  0-C ,  6-H ) :   0.9960 B(  1-C ,  2-C ) :   0.9695 B(  1-C ,  7-H ) :   0.9953 
B(  1-C ,  8-H ) :   0.9896 B(  2-C ,  3-C ) :   0.9678 B(  2-C ,  9-H ) :   0.9975 
B(  2-C , 10-H ) :   0.9921 B(  3-C ,  4-C ) :   0.9567 B(  3-C , 11-H ) :   0.9928 
B(  3-C , 12-H ) :   0.9913 B(  4-C , 13-H ) :   0.9989 B(  4-C , 14-H ) :   0.9887 
B( 15-C , 16-C ) :   0.9618 B( 15-C , 19-C ) :   0.9791 B( 15-C , 20-H ) :   0.9985 
B( 15-C , 21-H ) :   0.9887 B( 16-C , 17-C ) :   0.9611 B( 16-C , 22-H ) :   0.9877 
B( 16-C , 23-H ) :   1.0084 B( 17-C , 18-C ) :   0.9663 B( 17-C , 24-H ) :   0.9918 
B( 17-C , 25-H ) :   0.9943 B( 18-C , 19-C ) :   0.9612 B( 18-C , 26-H ) :   0.9980 
B( 18-C , 27-H ) :   0.9892 B( 19-C , 28-H ) :   0.9937 B( 19-C , 29-H ) :   0.9873 
B( 30-C , 31-C ) :   0.9663 B( 30-C , 34-C ) :   0.9697 B( 30-C , 35-H ) :   0.9959 
B( 30-C , 36-H ) :   0.9979 B( 31-C , 32-C ) :   0.9732 B( 31-C , 37-H ) :   0.9969 
B( 31-C , 38-H ) :   0.9794 B( 32-C , 33-C ) :   0.9779 B( 32-C , 39-H ) :   0.9991 
B( 32-C , 40-H ) :   0.9863 B( 33-C , 34-C ) :   0.9602 B( 33-C , 41-H ) :   1.0045 
B( 33-C , 42-H ) :   0.9966 B( 34-C , 43-H ) :   0.9918 B( 34-C , 44-H ) :   0.9946 
B( 45-C , 46-C ) :   0.9677 B( 45-C , 49-C ) :   0.9583 B( 45-C , 50-H ) :   1.0053 
B( 45-C , 51-H ) :   0.9832 B( 46-C , 47-C ) :   0.9708 B( 46-C , 52-H ) :   0.9896 
B( 46-C , 53-H ) :   1.0026 B( 47-C , 48-C ) :   0.9822 B( 47-C , 54-H ) :   0.9873 
B( 47-C , 55-H ) :   0.9976 B( 48-C , 49-C ) :   0.9687 B( 48-C , 56-H ) :   0.9852 
B( 48-C , 57-H ) :   0.9926 B( 49-C , 58-H ) :   0.9884 B( 49-C , 59-H ) :   0.9887 
B( 60-C , 61-C ) :   0.9847 B( 60-C , 64-C ) :   0.9870 B( 60-C , 65-H ) :   0.9885 
B( 60-C , 66-H ) :   0.9870 B( 61-C , 62-C ) :   0.9614 B( 61-C , 67-H ) :   0.9946 
B( 61-C , 68-H ) :   0.9941 B( 62-C , 63-C ) :   0.9685 B( 62-C , 69-H ) :   0.9994 
B( 62-C , 70-H ) :   0.9901 B( 63-C , 64-C ) :   0.9475 B( 63-C , 71-H ) :   0.9927 
B( 63-C , 72-H ) :   0.9875 B( 64-C , 73-H ) :   0.9964 B( 64-C , 74-H ) :   1.0023 
B( 75-C , 76-C ) :   0.9620 B( 75-C , 79-C ) :   0.9762 B( 75-C , 80-H ) :   0.9965 
B( 75-C , 81-H ) :   0.9901 B( 76-C , 77-C ) :   0.9534 B( 76-C , 82-H ) :   0.9944 
B( 76-C , 83-H ) :   1.0005 B( 77-C , 78-C ) :   0.9801 B( 77-C , 84-H ) :   0.9846 
B( 77-C , 85-H ) :   0.9988 B( 78-C , 79-C ) :   0.9712 B( 78-C , 86-H ) :   0.9909 
B( 78-C , 87-H ) :   0.9940 B( 79-C , 88-H ) :   0.9922 B( 79-C , 89-H ) :   0.9911 


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

Total SCF time: 0 days 0 hours 3 min 52 sec 

Total time                  ....     232.890 sec
Sum of individual times     ....     228.983 sec  ( 98.3%)

Fock matrix formation       ....     215.069 sec  ( 92.3%)
  Split-RI-J                ....      19.786 sec  (  9.2% of F)
  Chain of spheres X        ....     194.369 sec  ( 90.4% of F)
Diagonalization             ....       2.193 sec  (  0.9%)
Density matrix formation    ....       0.301 sec  (  0.1%)
Population analysis         ....       0.533 sec  (  0.2%)
Initial guess               ....       1.913 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.725 sec  (  0.7%)
SOSCF solution              ....       1.950 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 287.3 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.126 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.833 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 (    1.635 sec)
  Aux angular momentum 1               ... done (    2.575 sec)
  Aux angular momentum 2               ... done (    2.698 sec)
  Aux angular momentum 3               ... done (    1.771 sec)
  Aux angular momentum 4               ... done (    0.725 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.871 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.770 sec

IA-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.219 sec

  Phase 2 completed in     7.644 sec
RI-Integral transformation completed in    17.524 sec
Opening buffers                              ... done
Frozen core precalculation                   ... done

Starting loop over batches of integrals:

Operator 0  - window                       ... ( 30-119)x(120-1289)
Operator 0  - Memory available             ...  4500 MB
Operator 0  - Memory needed per MO         ...  56.8 MB
Operator 0  - Number of orbitals per batch ... 6
Operator 0  - Number of batches            ... 1

OPERATOR  0   PASS   0:  MOs    30 ...   35 +   36 ...   41 +   42 ...   47 +   48 ...   53
                            +   54 ...   59 +   60 ...   65 +   66 ...   71 +   72 ...   77
                            +   78 ...   83 +   84 ...   89 +   90 ...   95 +   96 ...  101
                            +  102 ...  107 +  108 ...  113 +  114 ...  119
  Reading integrals       ... ok
  Internal MO  32
  Internal MO  35
Closing buffer GIPV ( 0.18 GB; CompressionRatio= 1.00)
Time spent in pair loops =  1251.958 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.067753983 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                  ...    24098
Total number of batches                      ...      422
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4109.7 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6459e-01 (   8.9 sec)
     CP-SCF ITERATION   1:   3.4957e-02 (   9.1 sec)
     CP-SCF ITERATION   2:   7.9452e-03 (   9.1 sec)
     CP-SCF ITERATION   3:   1.5404e-03 (   9.3 sec)
     CP-SCF ITERATION   4:   4.3667e-04 (   9.2 sec)
     CP-SCF ITERATION   5:   8.6005e-05 (   9.2 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                  ...   404086
Total number of batches                      ...     6361
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4490
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 :   -0.061933
   1 C :   -0.190063
   2 C :   -0.156022
   3 C :   -0.146672
   4 C :   -0.238710
   5 H :    0.090412
   6 H :    0.049635
   7 H :    0.085232
   8 H :    0.084577
   9 H :    0.082253
  10 H :    0.089023
  11 H :    0.069386
  12 H :    0.081216
  13 H :    0.064590
  14 H :    0.097297
  15 C :   -0.189820
  16 C :   -0.145615
  17 C :   -0.154712
  18 C :   -0.224078
  19 C :   -0.143061
  20 H :    0.087714
  21 H :    0.089840
  22 H :    0.100076
  23 H :    0.050806
  24 H :    0.087339
  25 H :    0.077831
  26 H :    0.091366
  27 H :    0.094753
  28 H :    0.086395
  29 H :    0.092039
  30 C :   -0.150211
  31 C :   -0.167928
  32 C :   -0.201305
  33 C :   -0.194819
  34 C :   -0.126421
  35 H :    0.060841
  36 H :    0.069536
  37 H :    0.089297
  38 H :    0.090136
  39 H :    0.085866
  40 H :    0.099037
  41 H :    0.090697
  42 H :    0.086202
  43 H :    0.090014
  44 H :    0.083822
  45 C :   -0.161974
  46 C :   -0.136736
  47 C :   -0.189617
  48 C :   -0.151231
  49 C :   -0.153658
  50 H :    0.027474
  51 H :    0.090840
  52 H :    0.090133
  53 H :    0.075375
  54 H :    0.092657
  55 H :    0.078833
  56 H :    0.092169
  57 H :    0.086793
  58 H :    0.081920
  59 H :    0.072015
  60 C :   -0.144196
  61 C :   -0.138274
  62 C :   -0.195788
  63 C :   -0.160427
  64 C :   -0.164119
  65 H :    0.075663
  66 H :    0.090614
  67 H :    0.085890
  68 H :    0.079860
  69 H :    0.073224
  70 H :    0.082171
  71 H :    0.059084
  72 H :    0.088391
  73 H :    0.080959
  74 H :    0.085349
  75 C :   -0.151599
  76 C :   -0.171947
  77 C :   -0.148804
  78 C :   -0.145790
  79 C :   -0.190717
  80 H :    0.073089
  81 H :    0.093822
  82 H :    0.072504
  83 H :    0.079869
  84 H :    0.087545
  85 H :    0.055073
  86 H :    0.088586
  87 H :    0.084675
  88 H :    0.091236
  89 H :    0.083208
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.255348
   1 C :   -0.239554
   2 C :   -0.243502
   3 C :   -0.248213
   4 C :   -0.251737
   5 H :    0.122378
   6 H :    0.131327
   7 H :    0.127852
   8 H :    0.122562
   9 H :    0.115487
  10 H :    0.116297
  11 H :    0.117767
  12 H :    0.128752
  13 H :    0.126571
  14 H :    0.123932
  15 C :   -0.267927
  16 C :   -0.232939
  17 C :   -0.236982
  18 C :   -0.241927
  19 C :   -0.243273
  20 H :    0.122781
  21 H :    0.126782
  22 H :    0.123505
  23 H :    0.122190
  24 H :    0.113236
  25 H :    0.119959
  26 H :    0.121761
  27 H :    0.113257
  28 H :    0.130074
  29 H :    0.129515
  30 C :   -0.239773
  31 C :   -0.242797
  32 C :   -0.234290
  33 C :   -0.247810
  34 C :   -0.237843
  35 H :    0.125502
  36 H :    0.120309
  37 H :    0.116055
  38 H :    0.123312
  39 H :    0.125782
  40 H :    0.120040
  41 H :    0.120708
  42 H :    0.120034
  43 H :    0.125072
  44 H :    0.109018
  45 C :   -0.239462
  46 C :   -0.246982
  47 C :   -0.240291
  48 C :   -0.241743
  49 C :   -0.250911
  50 H :    0.111751
  51 H :    0.123682
  52 H :    0.119754
  53 H :    0.116766
  54 H :    0.120803
  55 H :    0.117969
  56 H :    0.129663
  57 H :    0.127826
  58 H :    0.123968
  59 H :    0.125737
  60 C :   -0.249056
  61 C :   -0.234044
  62 C :   -0.254852
  63 C :   -0.253503
  64 C :   -0.256354
  65 H :    0.135731
  66 H :    0.124560
  67 H :    0.117434
  68 H :    0.117567
  69 H :    0.125805
  70 H :    0.122782
  71 H :    0.128953
  72 H :    0.125517
  73 H :    0.126113
  74 H :    0.125684
  75 C :   -0.249273
  76 C :   -0.277336
  77 C :   -0.242910
  78 C :   -0.236274
  79 C :   -0.244073
  80 H :    0.135798
  81 H :    0.118233
  82 H :    0.122495
  83 H :    0.118698
  84 H :    0.132507
  85 H :    0.125857
  86 H :    0.134471
  87 H :    0.120284
  88 H :    0.119694
  89 H :    0.123062

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.755584  s :     2.755584
      pz      :     0.999892  p :     3.002186
      px      :     0.996542
      py      :     1.005753
      dz2     :     0.086339  d :     0.445848
      dxz     :     0.070372
      dyz     :     0.105086
      dx2y2   :     0.091183
      dxy     :     0.092867
      f0      :     0.006413  f :     0.051729
      f+1     :     0.006833
      f-1     :     0.007891
      f+2     :     0.008982
      f-2     :     0.006355
      f+3     :     0.007256
      f-3     :     0.007999
  1 C s       :     2.769615  s :     2.769615
      pz      :     0.995354  p :     2.991006
      px      :     0.992606
      py      :     1.003046
      dz2     :     0.091414  d :     0.430043
      dxz     :     0.060557
      dyz     :     0.099244
      dx2y2   :     0.097181
      dxy     :     0.081647
      f0      :     0.006126  f :     0.048890
      f+1     :     0.007297
      f-1     :     0.007221
      f+2     :     0.007583
      f-2     :     0.006346
      f+3     :     0.009131
      f-3     :     0.005186
  2 C s       :     2.752519  s :     2.752519
      pz      :     0.998615  p :     3.008132
      px      :     1.010359
      py      :     0.999158
      dz2     :     0.087157  d :     0.433269
      dxz     :     0.089667
      dyz     :     0.087094
      dx2y2   :     0.061497
      dxy     :     0.107854
      f0      :     0.008531  f :     0.049582
      f+1     :     0.004360
      f-1     :     0.008339
      f+2     :     0.009132
      f-2     :     0.006322
      f+3     :     0.006306
      f-3     :     0.006592
  3 C s       :     2.761336  s :     2.761336
      pz      :     1.000006  p :     3.001608
      px      :     1.003211
      py      :     0.998392
      dz2     :     0.111566  d :     0.435346
      dxz     :     0.043861
      dyz     :     0.088564
      dx2y2   :     0.109526
      dxy     :     0.081829
      f0      :     0.004283  f :     0.049923
      f+1     :     0.006501
      f-1     :     0.008354
      f+2     :     0.008246
      f-2     :     0.008049
      f+3     :     0.007138
      f-3     :     0.007351
  4 C s       :     2.774109  s :     2.774109
      pz      :     1.004443  p :     2.994397
      px      :     1.003551
      py      :     0.986403
      dz2     :     0.080366  d :     0.435244
      dxz     :     0.072863
      dyz     :     0.114450
      dx2y2   :     0.083367
      dxy     :     0.084199
      f0      :     0.007621  f :     0.047987
      f+1     :     0.004899
      f-1     :     0.008058
      f+2     :     0.006452
      f-2     :     0.008366
      f+3     :     0.005903
      f-3     :     0.006687
  5 H s       :     0.810487  s :     0.810487
      pz      :     0.030310  p :     0.067134
      px      :     0.017981
      py      :     0.018844
  6 H s       :     0.805677  s :     0.805677
      pz      :     0.015217  p :     0.062996
      px      :     0.031311
      py      :     0.016468
  7 H s       :     0.811659  s :     0.811659
      pz      :     0.012630  p :     0.060489
      px      :     0.034235
      py      :     0.013624
  8 H s       :     0.811631  s :     0.811631
      pz      :     0.029620  p :     0.065807
      px      :     0.019870
      py      :     0.016317
  9 H s       :     0.813929  s :     0.813929
      pz      :     0.020972  p :     0.070584
      px      :     0.030609
      py      :     0.019003
 10 H s       :     0.812737  s :     0.812737
      pz      :     0.017503  p :     0.070966
      px      :     0.025380
      py      :     0.028083
 11 H s       :     0.814955  s :     0.814955
      pz      :     0.035484  p :     0.067278
      px      :     0.017326
      py      :     0.014468
 12 H s       :     0.808843  s :     0.808843
      pz      :     0.013421  p :     0.062405
      px      :     0.033807
      py      :     0.015178
 13 H s       :     0.812251  s :     0.812251
      pz      :     0.022612  p :     0.061178
      px      :     0.016182
      py      :     0.022384
 14 H s       :     0.816677  s :     0.816677
      pz      :     0.013239  p :     0.059391
      px      :     0.030926
      py      :     0.015226
 15 C s       :     2.765850  s :     2.765850
      pz      :     0.996625  p :     3.006217
      px      :     1.003294
      py      :     1.006298
      dz2     :     0.116849  d :     0.446421
      dxz     :     0.042460
      dyz     :     0.093038
      dx2y2   :     0.114786
      dxy     :     0.079287
      f0      :     0.004776  f :     0.049440
      f+1     :     0.005476
      f-1     :     0.008551
      f+2     :     0.007166
      f-2     :     0.008645
      f+3     :     0.008747
      f-3     :     0.006079
 16 C s       :     2.783047  s :     2.783047
      pz      :     1.000620  p :     2.995987
      px      :     1.005532
      py      :     0.989836
      dz2     :     0.073060  d :     0.410454
      dxz     :     0.076315
      dyz     :     0.099278
      dx2y2   :     0.058555
      dxy     :     0.103246
      f0      :     0.006547  f :     0.043451
      f+1     :     0.004499
      f-1     :     0.007578
      f+2     :     0.005912
      f-2     :     0.007064
      f+3     :     0.004685
      f-3     :     0.007166
 17 C s       :     2.769932  s :     2.769932
      pz      :     1.006268  p :     3.011585
      px      :     1.005354
      py      :     0.999963
      dz2     :     0.091748  d :     0.410172
      dxz     :     0.073787
      dyz     :     0.071946
      dx2y2   :     0.071159
      dxy     :     0.101532
      f0      :     0.005104  f :     0.045293
      f+1     :     0.007346
      f-1     :     0.006096
      f+2     :     0.008980
      f-2     :     0.004482
      f+3     :     0.005226
      f-3     :     0.008060
 18 C s       :     2.781133  s :     2.781133
      pz      :     1.003959  p :     3.010742
      px      :     1.007797
      py      :     0.998986
      dz2     :     0.082909  d :     0.406641
      dxz     :     0.050199
      dyz     :     0.091991
      dx2y2   :     0.102250
      dxy     :     0.079293
      f0      :     0.005200  f :     0.043411
      f+1     :     0.004406
      f-1     :     0.006711
      f+2     :     0.007109
      f-2     :     0.005349
      f+3     :     0.008536
      f-3     :     0.006099
 19 C s       :     2.786758  s :     2.786758
      pz      :     0.992299  p :     2.986867
      px      :     0.994942
      py      :     0.999626
      dz2     :     0.058358  d :     0.423495
      dxz     :     0.097549
      dyz     :     0.110471
      dx2y2   :     0.068822
      dxy     :     0.088293
      f0      :     0.006143  f :     0.046154
      f+1     :     0.006039
      f-1     :     0.007531
      f+2     :     0.006305
      f-2     :     0.007071
      f+3     :     0.005790
      f-3     :     0.007273
 20 H s       :     0.814619  s :     0.814619
      pz      :     0.034039  p :     0.062600
      px      :     0.015790
      py      :     0.012771
 21 H s       :     0.811296  s :     0.811296
      pz      :     0.013376  p :     0.061922
      px      :     0.035081
      py      :     0.013465
 22 H s       :     0.816543  s :     0.816543
      pz      :     0.013906  p :     0.059952
      px      :     0.025273
      py      :     0.020773
 23 H s       :     0.813033  s :     0.813033
      pz      :     0.024309  p :     0.064777
      px      :     0.019939
      py      :     0.020528
 24 H s       :     0.814953  s :     0.814953
      pz      :     0.032938  p :     0.071811
      px      :     0.022048
      py      :     0.016825
 25 H s       :     0.814250  s :     0.814250
      pz      :     0.014410  p :     0.065791
      px      :     0.029040
      py      :     0.022341
 26 H s       :     0.814560  s :     0.814560
      pz      :     0.033209  p :     0.063680
      px      :     0.013792
      py      :     0.016679
 27 H s       :     0.818786  s :     0.818786
      pz      :     0.016998  p :     0.067957
      px      :     0.035833
      py      :     0.015126
 28 H s       :     0.811851  s :     0.811851
      pz      :     0.020232  p :     0.058075
      px      :     0.022297
      py      :     0.015547
 29 H s       :     0.812024  s :     0.812024
      pz      :     0.021579  p :     0.058461
      px      :     0.015271
      py      :     0.021611
 30 C s       :     2.787660  s :     2.787660
      pz      :     0.995610  p :     2.995448
      px      :     1.002807
      py      :     0.997032
      dz2     :     0.061532  d :     0.412974
      dxz     :     0.108795
      dyz     :     0.095042
      dx2y2   :     0.064436
      dxy     :     0.083170
      f0      :     0.005444  f :     0.043691
      f+1     :     0.005412
      f-1     :     0.008890
      f+2     :     0.007117
      f-2     :     0.005876
      f+3     :     0.003468
      f-3     :     0.007483
 31 C s       :     2.785362  s :     2.785362
      pz      :     1.001005  p :     3.005960
      px      :     0.992201
      py      :     1.012753
      dz2     :     0.078594  d :     0.407980
      dxz     :     0.070761
      dyz     :     0.108219
      dx2y2   :     0.102459
      dxy     :     0.047947
      f0      :     0.006496  f :     0.043495
      f+1     :     0.005963
      f-1     :     0.006273
      f+2     :     0.006392
      f-2     :     0.008118
      f+3     :     0.006309
      f-3     :     0.003944
 32 C s       :     2.790629  s :     2.790629
      pz      :     0.996076  p :     2.997315
      px      :     1.006519
      py      :     0.994721
      dz2     :     0.086676  d :     0.403446
      dxz     :     0.088534
      dyz     :     0.063153
      dx2y2   :     0.067170
      dxy     :     0.097913
      f0      :     0.005471  f :     0.042899
      f+1     :     0.006458
      f-1     :     0.006903
      f+2     :     0.005005
      f-2     :     0.006245
      f+3     :     0.006877
      f-3     :     0.005940
 33 C s       :     2.762407  s :     2.762407
      pz      :     1.006104  p :     3.013401
      px      :     1.007299
      py      :     0.999998
      dz2     :     0.100771  d :     0.426121
      dxz     :     0.042541
      dyz     :     0.091602
      dx2y2   :     0.102884
      dxy     :     0.088323
      f0      :     0.005366  f :     0.045881
      f+1     :     0.004948
      f-1     :     0.007676
      f+2     :     0.005244
      f-2     :     0.007883
      f+3     :     0.006527
      f-3     :     0.008238
 34 C s       :     2.770483  s :     2.770483
      pz      :     1.001343  p :     3.003711
      px      :     1.008688
      py      :     0.993680
      dz2     :     0.079760  d :     0.419166
      dxz     :     0.078575
      dyz     :     0.099199
      dx2y2   :     0.040730
      dxy     :     0.120902
      f0      :     0.008270  f :     0.044484
      f+1     :     0.003903
      f-1     :     0.006717
      f+2     :     0.007751
      f-2     :     0.006862
      f+3     :     0.004993
      f-3     :     0.005989
 35 H s       :     0.817053  s :     0.817053
      pz      :     0.014937  p :     0.057445
      px      :     0.025767
      py      :     0.016742
 36 H s       :     0.813297  s :     0.813297
      pz      :     0.027368  p :     0.066394
      px      :     0.024254
      py      :     0.014772
 37 H s       :     0.811845  s :     0.811845
      pz      :     0.025823  p :     0.072100
      px      :     0.016584
      py      :     0.029693
 38 H s       :     0.820140  s :     0.820140
      pz      :     0.011475  p :     0.056548
      px      :     0.033826
      py      :     0.011246
 39 H s       :     0.814212  s :     0.814212
      pz      :     0.013407  p :     0.060006
      px      :     0.019692
      py      :     0.026907
 40 H s       :     0.818377  s :     0.818377
      pz      :     0.029109  p :     0.061583
      px      :     0.018751
      py      :     0.013724
 41 H s       :     0.809402  s :     0.809402
      pz      :     0.016925  p :     0.069890
      px      :     0.036723
      py      :     0.016241
 42 H s       :     0.813361  s :     0.813361
      pz      :     0.033971  p :     0.066604
      px      :     0.015293
      py      :     0.017340
 43 H s       :     0.815201  s :     0.815201
      pz      :     0.016049  p :     0.059727
      px      :     0.024754
      py      :     0.018924
 44 H s       :     0.817019  s :     0.817019
      pz      :     0.018918  p :     0.073963
      px      :     0.027884
      py      :     0.027161
 45 C s       :     2.790467  s :     2.790467
      pz      :     1.008115  p :     2.993650
      px      :     0.990223
      py      :     0.995313
      dz2     :     0.044065  d :     0.412238
      dxz     :     0.102944
      dyz     :     0.087718
      dx2y2   :     0.092348
      dxy     :     0.085164
      f0      :     0.003992  f :     0.043106
      f+1     :     0.005180
      f-1     :     0.007455
      f+2     :     0.005377
      f-2     :     0.005873
      f+3     :     0.008690
      f-3     :     0.006540
 46 C s       :     2.752734  s :     2.752734
      pz      :     1.015163  p :     3.015162
      px      :     1.000657
      py      :     0.999342
      dz2     :     0.074164  d :     0.430132
      dxz     :     0.069380
      dyz     :     0.080807
      dx2y2   :     0.098633
      dxy     :     0.107147
      f0      :     0.005480  f :     0.048955
      f+1     :     0.005693
      f-1     :     0.003605
      f+2     :     0.006161
      f-2     :     0.009079
      f+3     :     0.011119
      f-3     :     0.007818
 47 C s       :     2.777021  s :     2.777021
      pz      :     1.000891  p :     2.995551
      px      :     0.997219
      py      :     0.997441
      dz2     :     0.073993  d :     0.423401
      dxz     :     0.059750
      dyz     :     0.100956
      dx2y2   :     0.086951
      dxy     :     0.101753
      f0      :     0.005042  f :     0.044318
      f+1     :     0.005425
      f-1     :     0.006295
      f+2     :     0.004352
      f-2     :     0.007288
      f+3     :     0.006649
      f-3     :     0.009268
 48 C s       :     2.787224  s :     2.787224
      pz      :     0.995315  p :     3.000924
      px      :     1.017616
      py      :     0.987993
      dz2     :     0.094345  d :     0.408420
      dxz     :     0.080536
      dyz     :     0.057605
      dx2y2   :     0.087021
      dxy     :     0.088913
      f0      :     0.005996  f :     0.045176
      f+1     :     0.005286
      f-1     :     0.006113
      f+2     :     0.008468
      f-2     :     0.004517
      f+3     :     0.006391
      f-3     :     0.008405
 49 C s       :     2.790897  s :     2.790897
      pz      :     0.995400  p :     2.998788
      px      :     1.011923
      py      :     0.991465
      dz2     :     0.071209  d :     0.415929
      dxz     :     0.094713
      dyz     :     0.063515
      dx2y2   :     0.090542
      dxy     :     0.095951
      f0      :     0.005223  f :     0.045297
      f+1     :     0.004861
      f-1     :     0.004616
      f+2     :     0.008689
      f-2     :     0.005682
      f+3     :     0.007558
      f-3     :     0.008669
 50 H s       :     0.821696  s :     0.821696
      pz      :     0.025631  p :     0.066553
      px      :     0.018182
      py      :     0.022740
 51 H s       :     0.818361  s :     0.818361
      pz      :     0.020938  p :     0.057957
      px      :     0.025053
      py      :     0.011965
 52 H s       :     0.811143  s :     0.811143
      pz      :     0.035840  p :     0.069103
      px      :     0.016109
      py      :     0.017154
 53 H s       :     0.811412  s :     0.811412
      pz      :     0.022871  p :     0.071822
      px      :     0.018447
      py      :     0.030504
 54 H s       :     0.815770  s :     0.815770
      pz      :     0.027887  p :     0.063427
      px      :     0.016250
      py      :     0.019290
 55 H s       :     0.814253  s :     0.814253
      pz      :     0.016682  p :     0.067778
      px      :     0.030347
      py      :     0.020748
 56 H s       :     0.810809  s :     0.810809
      pz      :     0.013503  p :     0.059528
      px      :     0.014533
      py      :     0.031492
 57 H s       :     0.807023  s :     0.807023
      pz      :     0.033554  p :     0.065151
      px      :     0.015990
      py      :     0.015608
 58 H s       :     0.813044  s :     0.813044
      pz      :     0.020763  p :     0.062988
      px      :     0.017176
      py      :     0.025049
 59 H s       :     0.813836  s :     0.813836
      pz      :     0.033254  p :     0.060428
      px      :     0.015079
      py      :     0.012095
 60 C s       :     2.754649  s :     2.754649
      pz      :     0.991363  p :     2.994709
      px      :     1.002828
      py      :     1.000518
      dz2     :     0.106731  d :     0.447961
      dxz     :     0.043391
      dyz     :     0.096114
      dx2y2   :     0.119318
      dxy     :     0.082406
      f0      :     0.005506  f :     0.051737
      f+1     :     0.007054
      f-1     :     0.007053
      f+2     :     0.008441
      f-2     :     0.007760
      f+3     :     0.009405
      f-3     :     0.006517
 61 C s       :     2.755291  s :     2.755291
      pz      :     0.997341  p :     3.002374
      px      :     1.010014
      py      :     0.995018
      dz2     :     0.091162  d :     0.427558
      dxz     :     0.087262
      dyz     :     0.082336
      dx2y2   :     0.060365
      dxy     :     0.106433
      f0      :     0.007742  f :     0.048821
      f+1     :     0.006097
      f-1     :     0.008871
      f+2     :     0.008130
      f-2     :     0.004796
      f+3     :     0.005011
      f-3     :     0.008174
 62 C s       :     2.767208  s :     2.767208
      pz      :     0.993168  p :     2.988567
      px      :     0.997796
      py      :     0.997603
      dz2     :     0.091746  d :     0.450019
      dxz     :     0.093005
      dyz     :     0.098283
      dx2y2   :     0.061009
      dxy     :     0.105977
      f0      :     0.006877  f :     0.049057
      f+1     :     0.005533
      f-1     :     0.009526
      f+2     :     0.008318
      f-2     :     0.006176
      f+3     :     0.004202
      f-3     :     0.008425
 63 C s       :     2.770401  s :     2.770401
      pz      :     0.992977  p :     2.996215
      px      :     0.994607
      py      :     1.008631
      dz2     :     0.105575  d :     0.436045
      dxz     :     0.051875
      dyz     :     0.090906
      dx2y2   :     0.106576
      dxy     :     0.081112
      f0      :     0.004639  f :     0.050843
      f+1     :     0.007339
      f-1     :     0.008252
      f+2     :     0.008074
      f-2     :     0.008176
      f+3     :     0.008737
      f-3     :     0.005626
 64 C s       :     2.757608  s :     2.757608
      pz      :     1.005305  p :     2.993153
      px      :     1.002727
      py      :     0.985120
      dz2     :     0.087964  d :     0.454462
      dxz     :     0.093019
      dyz     :     0.099264
      dx2y2   :     0.066647
      dxy     :     0.107568
      f0      :     0.010442  f :     0.051132
      f+1     :     0.004744
      f-1     :     0.006488
      f+2     :     0.009110
      f-2     :     0.007239
      f+3     :     0.006026
      f-3     :     0.007083
 65 H s       :     0.803904  s :     0.803904
      pz      :     0.031440  p :     0.060365
      px      :     0.014410
      py      :     0.014514
 66 H s       :     0.808985  s :     0.808985
      pz      :     0.015052  p :     0.066455
      px      :     0.036537
      py      :     0.014867
 67 H s       :     0.813664  s :     0.813664
      pz      :     0.015541  p :     0.068902
      px      :     0.028978
      py      :     0.024384
 68 H s       :     0.812454  s :     0.812454
      pz      :     0.025540  p :     0.069978
      px      :     0.026872
      py      :     0.017567
 69 H s       :     0.810680  s :     0.810680
      pz      :     0.023518  p :     0.063515
      px      :     0.023929
      py      :     0.016069
 70 H s       :     0.815444  s :     0.815444
      pz      :     0.013063  p :     0.061774
      px      :     0.027516
      py      :     0.021196
 71 H s       :     0.810239  s :     0.810239
      pz      :     0.030182  p :     0.060808
      px      :     0.016711
      py      :     0.013916
 72 H s       :     0.813277  s :     0.813277
      pz      :     0.012326  p :     0.061206
      px      :     0.035426
      py      :     0.013454
 73 H s       :     0.812621  s :     0.812621
      pz      :     0.018129  p :     0.061267
      px      :     0.018925
      py      :     0.024213
 74 H s       :     0.806562  s :     0.806562
      pz      :     0.017879  p :     0.067754
      px      :     0.029793
      py      :     0.020082
 75 C s       :     2.758085  s :     2.758085
      pz      :     1.016597  p :     2.996801
      px      :     0.982613
      py      :     0.997590
      dz2     :     0.094642  d :     0.444080
      dxz     :     0.099427
      dyz     :     0.094429
      dx2y2   :     0.063304
      dxy     :     0.092277
      f0      :     0.008741  f :     0.050307
      f+1     :     0.011314
      f-1     :     0.007165
      f+2     :     0.007027
      f-2     :     0.005210
      f+3     :     0.005821
      f-3     :     0.005030
 76 C s       :     2.755099  s :     2.755099
      pz      :     1.006613  p :     2.995316
      px      :     0.988081
      py      :     1.000623
      dz2     :     0.102131  d :     0.473937
      dxz     :     0.112025
      dyz     :     0.099959
      dx2y2   :     0.055049
      dxy     :     0.104772
      f0      :     0.008639  f :     0.052984
      f+1     :     0.011935
      f-1     :     0.007506
      f+2     :     0.006436
      f-2     :     0.007192
      f+3     :     0.006913
      f-3     :     0.004363
 77 C s       :     2.787470  s :     2.787470
      pz      :     0.985997  p :     2.988648
      px      :     1.002932
      py      :     0.999719
      dz2     :     0.093397  d :     0.420227
      dxz     :     0.088874
      dyz     :     0.062402
      dx2y2   :     0.106558
      dxy     :     0.068995
      f0      :     0.005184  f :     0.046566
      f+1     :     0.008013
      f-1     :     0.006447
      f+2     :     0.007627
      f-2     :     0.005418
      f+3     :     0.004466
      f-3     :     0.009410
 78 C s       :     2.778099  s :     2.778099
      pz      :     1.000510  p :     2.999984
      px      :     1.000125
      py      :     0.999350
      dz2     :     0.097406  d :     0.411872
      dxz     :     0.093572
      dyz     :     0.072286
      dx2y2   :     0.044735
      dxy     :     0.103872
      f0      :     0.008771  f :     0.046318
      f+1     :     0.007354
      f-1     :     0.004975
      f+2     :     0.009207
      f-2     :     0.006202
      f+3     :     0.006389
      f-3     :     0.003421
 79 C s       :     2.764629  s :     2.764629
      pz      :     0.993608  p :     3.002103
      px      :     0.991745
      py      :     1.016749
      dz2     :     0.093850  d :     0.430355
      dxz     :     0.105274
      dyz     :     0.063053
      dx2y2   :     0.102476
      dxy     :     0.065702
      f0      :     0.006193  f :     0.046987
      f+1     :     0.008790
      f-1     :     0.005826
      f+2     :     0.005827
      f-2     :     0.008103
      f+3     :     0.004731
      f-3     :     0.007518
 80 H s       :     0.804510  s :     0.804510
      pz      :     0.016878  p :     0.059692
      px      :     0.013318
      py      :     0.029496
 81 H s       :     0.813349  s :     0.813349
      pz      :     0.016759  p :     0.068418
      px      :     0.026399
      py      :     0.025260
 82 H s       :     0.814238  s :     0.814238
      pz      :     0.020337  p :     0.063267
      px      :     0.017517
      py      :     0.025414
 83 H s       :     0.817157  s :     0.817157
      pz      :     0.014524  p :     0.064145
      px      :     0.020564
      py      :     0.029058
 84 H s       :     0.811958  s :     0.811958
      pz      :     0.027504  p :     0.055535
      px      :     0.011424
      py      :     0.016607
 85 H s       :     0.812631  s :     0.812631
      pz      :     0.012642  p :     0.061511
      px      :     0.013358
      py      :     0.035512
 86 H s       :     0.808242  s :     0.808242
      pz      :     0.013682  p :     0.057286
      px      :     0.014922
      py      :     0.028683
 87 H s       :     0.810716  s :     0.810716
      pz      :     0.015894  p :     0.069000
      px      :     0.024402
      py      :     0.028704
 88 H s       :     0.813322  s :     0.813322
      pz      :     0.016673  p :     0.066984
      px      :     0.014008
      py      :     0.036303
 89 H s       :     0.811488  s :     0.811488
      pz      :     0.029899  p :     0.065451
      px      :     0.016283
      py      :     0.019269


                      *****************************
                      * 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      6.0619     6.0000    -0.0619     3.9880     3.6770     0.3110
  1 C      6.1901     6.0000    -0.1901     4.0287     3.7084     0.3202
  2 C      6.1560     6.0000    -0.1560     4.0015     3.6875     0.3140
  3 C      6.1467     6.0000    -0.1467     3.9825     3.6643     0.3182
  4 C      6.2387     6.0000    -0.2387     4.0051     3.6754     0.3297
  5 H      0.9096     1.0000     0.0904     0.9885     0.9393     0.0492
  6 H      0.9504     1.0000     0.0496     0.9981     0.9431     0.0550
  7 H      0.9148     1.0000     0.0852     0.9857     0.9332     0.0525
  8 H      0.9154     1.0000     0.0846     0.9851     0.9340     0.0511
  9 H      0.9177     1.0000     0.0823     0.9849     0.9351     0.0498
 10 H      0.9110     1.0000     0.0890     0.9854     0.9369     0.0485
 11 H      0.9306     1.0000     0.0694     0.9904     0.9381     0.0523
 12 H      0.9188     1.0000     0.0812     0.9877     0.9354     0.0523
 13 H      0.9354     1.0000     0.0646     0.9922     0.9361     0.0561
 14 H      0.9027     1.0000     0.0973     0.9799     0.9269     0.0531
 15 C      6.1898     6.0000    -0.1898     4.0201     3.7000     0.3201
 16 C      6.1456     6.0000    -0.1456     3.9909     3.6632     0.3278
 17 C      6.1547     6.0000    -0.1547     4.0019     3.6813     0.3206
 18 C      6.2241     6.0000    -0.2241     3.9999     3.6697     0.3302
 19 C      6.1431     6.0000    -0.1431     3.9872     3.6624     0.3248
 20 H      0.9123     1.0000     0.0877     0.9828     0.9299     0.0529
 21 H      0.9102     1.0000     0.0898     0.9838     0.9315     0.0523
 22 H      0.8999     1.0000     0.1001     0.9817     0.9287     0.0530
 23 H      0.9492     1.0000     0.0508     1.0060     0.9500     0.0561
 24 H      0.9127     1.0000     0.0873     0.9852     0.9362     0.0490
 25 H      0.9222     1.0000     0.0778     0.9905     0.9378     0.0527
 26 H      0.9086     1.0000     0.0914     0.9861     0.9341     0.0520
 27 H      0.9052     1.0000     0.0948     0.9860     0.9342     0.0518
 28 H      0.9136     1.0000     0.0864     0.9836     0.9293     0.0543
 29 H      0.9080     1.0000     0.0920     0.9861     0.9325     0.0536
 30 C      6.1502     6.0000    -0.1502     3.9953     3.6668     0.3285
 31 C      6.1679     6.0000    -0.1679     3.9952     3.6650     0.3303
 32 C      6.2013     6.0000    -0.2013     4.0330     3.7036     0.3294
 33 C      6.1948     6.0000    -0.1948     4.0326     3.7130     0.3196
 34 C      6.1264     6.0000    -0.1264     3.9743     3.6517     0.3226
 35 H      0.9392     1.0000     0.0608     1.0011     0.9429     0.0582
 36 H      0.9305     1.0000     0.0695     1.0100     0.9570     0.0530
 37 H      0.9107     1.0000     0.0893     0.9866     0.9365     0.0501
 38 H      0.9099     1.0000     0.0901     0.9748     0.9197     0.0551
 39 H      0.9141     1.0000     0.0859     0.9828     0.9281     0.0547
 40 H      0.9010     1.0000     0.0990     0.9811     0.9286     0.0526
 41 H      0.9093     1.0000     0.0907     0.9887     0.9375     0.0511
 42 H      0.9138     1.0000     0.0862     0.9867     0.9350     0.0516
 43 H      0.9100     1.0000     0.0900     0.9827     0.9292     0.0536
 44 H      0.9162     1.0000     0.0838     0.9900     0.9411     0.0490
 45 C      6.1620     6.0000    -0.1620     3.9841     3.6517     0.3324
 46 C      6.1367     6.0000    -0.1367     4.0083     3.6996     0.3087
 47 C      6.1896     6.0000    -0.1896     4.0111     3.6862     0.3250
 48 C      6.1512     6.0000    -0.1512     4.0176     3.6959     0.3217
 49 C      6.1537     6.0000    -0.1537     3.9623     3.6356     0.3267
 50 H      0.9725     1.0000     0.0275     1.0032     0.9440     0.0592
 51 H      0.9092     1.0000     0.0908     0.9842     0.9293     0.0549
 52 H      0.9099     1.0000     0.0901     0.9941     0.9447     0.0494
 53 H      0.9246     1.0000     0.0754     0.9919     0.9420     0.0499
 54 H      0.9073     1.0000     0.0927     0.9826     0.9301     0.0525
 55 H      0.9212     1.0000     0.0788     0.9847     0.9326     0.0522
 56 H      0.9078     1.0000     0.0922     0.9889     0.9363     0.0526
 57 H      0.9132     1.0000     0.0868     0.9848     0.9329     0.0519
 58 H      0.9181     1.0000     0.0819     0.9879     0.9350     0.0530
 59 H      0.9280     1.0000     0.0720     0.9914     0.9359     0.0556
 60 C      6.1442     6.0000    -0.1442     4.0349     3.7248     0.3101
 61 C      6.1383     6.0000    -0.1383     4.0057     3.6964     0.3092
 62 C      6.1958     6.0000    -0.1958     3.9960     3.6740     0.3219
 63 C      6.1604     6.0000    -0.1604     3.9732     3.6504     0.3227
 64 C      6.1641     6.0000    -0.1641     4.0032     3.6870     0.3162
 65 H      0.9243     1.0000     0.0757     0.9894     0.9362     0.0532
 66 H      0.9094     1.0000     0.0906     0.9853     0.9358     0.0494
 67 H      0.9141     1.0000     0.0859     0.9920     0.9429     0.0491
 68 H      0.9201     1.0000     0.0799     0.9881     0.9385     0.0495
 69 H      0.9268     1.0000     0.0732     0.9859     0.9322     0.0537
 70 H      0.9178     1.0000     0.0822     0.9871     0.9334     0.0537
 71 H      0.9409     1.0000     0.0591     0.9991     0.9450     0.0541
 72 H      0.9116     1.0000     0.0884     0.9867     0.9349     0.0518
 73 H      0.9190     1.0000     0.0810     0.9841     0.9309     0.0532
 74 H      0.9147     1.0000     0.0853     0.9848     0.9334     0.0513
 75 C      6.1516     6.0000    -0.1516     4.0077     3.6954     0.3123
 76 C      6.1719     6.0000    -0.1719     3.9714     3.6566     0.3148
 77 C      6.1488     6.0000    -0.1488     3.9962     3.6690     0.3273
 78 C      6.1458     6.0000    -0.1458     4.0156     3.6972     0.3183
 79 C      6.1907     6.0000    -0.1907     4.0207     3.7025     0.3183
 80 H      0.9269     1.0000     0.0731     0.9853     0.9305     0.0548
 81 H      0.9062     1.0000     0.0938     0.9889     0.9397     0.0491
 82 H      0.9275     1.0000     0.0725     0.9824     0.9293     0.0531
 83 H      0.9201     1.0000     0.0799     0.9817     0.9297     0.0519
 84 H      0.9125     1.0000     0.0875     0.9842     0.9287     0.0555
 85 H      0.9449     1.0000     0.0551     1.0033     0.9472     0.0561
 86 H      0.9114     1.0000     0.0886     0.9870     0.9332     0.0538
 87 H      0.9153     1.0000     0.0847     0.9887     0.9374     0.0512
 88 H      0.9088     1.0000     0.0912     0.9843     0.9335     0.0508
 89 H      0.9168     1.0000     0.0832     0.9845     0.9324     0.0521

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9234 B(  0-C ,  4-C ) :   0.8976 B(  0-C ,  5-H ) :   0.9466 
B(  0-C ,  6-H ) :   0.9529 B(  1-C ,  2-C ) :   0.9051 B(  1-C ,  7-H ) :   0.9531 
B(  1-C ,  8-H ) :   0.9496 B(  2-C ,  3-C ) :   0.9072 B(  2-C ,  9-H ) :   0.9584 
B(  2-C , 10-H ) :   0.9539 B(  3-C ,  4-C ) :   0.8934 B(  3-C , 11-H ) :   0.9515 
B(  3-C , 12-H ) :   0.9495 B(  4-C , 13-H ) :   0.9542 B(  4-C , 14-H ) :   0.9458 
B( 15-C , 16-C ) :   0.8998 B( 15-C , 19-C ) :   0.9189 B( 15-C , 20-H ) :   0.9560 
B( 15-C , 21-H ) :   0.9470 B( 16-C , 17-C ) :   0.8959 B( 16-C , 22-H ) :   0.9449 
B( 16-C , 23-H ) :   0.9644 B( 17-C , 18-C ) :   0.9038 B( 17-C , 24-H ) :   0.9531 
B( 17-C , 25-H ) :   0.9522 B( 18-C , 19-C ) :   0.8954 B( 18-C , 26-H ) :   0.9560 
B( 18-C , 27-H ) :   0.9483 B( 19-C , 28-H ) :   0.9503 B( 19-C , 29-H ) :   0.9441 
B( 30-C , 31-C ) :   0.9024 B( 30-C , 34-C ) :   0.9046 B( 30-C , 35-H ) :   0.9498 
B( 30-C , 36-H ) :   0.9556 B( 31-C , 32-C ) :   0.9081 B( 31-C , 37-H ) :   0.9566 
B( 31-C , 38-H ) :   0.9352 B( 32-C , 33-C ) :   0.9149 B( 32-C , 39-H ) :   0.9550 
B( 32-C , 40-H ) :   0.9443 B( 33-C , 34-C ) :   0.8991 B( 33-C , 41-H ) :   0.9637 
B( 33-C , 42-H ) :   0.9555 B( 34-C , 43-H ) :   0.9487 B( 34-C , 44-H ) :   0.9560 
B( 45-C , 46-C ) :   0.9055 B( 45-C , 49-C ) :   0.8906 B( 45-C , 50-H ) :   0.9600 
B( 45-C , 51-H ) :   0.9388 B( 46-C , 47-C ) :   0.9099 B( 46-C , 52-H ) :   0.9510 
B( 46-C , 53-H ) :   0.9635 B( 47-C , 48-C ) :   0.9160 B( 47-C , 54-H ) :   0.9458 
B( 47-C , 55-H ) :   0.9562 B( 48-C , 49-C ) :   0.9074 B( 48-C , 56-H ) :   0.9434 
B( 48-C , 57-H ) :   0.9514 B( 49-C , 58-H ) :   0.9464 B( 49-C , 59-H ) :   0.9448 
B( 60-C , 61-C ) :   0.9236 B( 60-C , 64-C ) :   0.9274 B( 60-C , 65-H ) :   0.9462 
B( 60-C , 66-H ) :   0.9481 B( 61-C , 62-C ) :   0.8989 B( 61-C , 67-H ) :   0.9561 
B( 61-C , 68-H ) :   0.9554 B( 62-C , 63-C ) :   0.9068 B( 62-C , 69-H ) :   0.9569 
B( 62-C , 70-H ) :   0.9477 B( 63-C , 64-C ) :   0.8846 B( 63-C , 71-H ) :   0.9498 
B( 63-C , 72-H ) :   0.9460 B( 64-C , 73-H ) :   0.9541 B( 64-C , 74-H ) :   0.9614 
B( 75-C , 76-C ) :   0.9033 B( 75-C , 79-C ) :   0.9145 B( 75-C , 80-H ) :   0.9529 
B( 75-C , 81-H ) :   0.9515 B( 76-C , 77-C ) :   0.8911 B( 76-C , 82-H ) :   0.9528 
B( 76-C , 83-H ) :   0.9593 B( 77-C , 78-C ) :   0.9152 B( 77-C , 84-H ) :   0.9397 
B( 77-C , 85-H ) :   0.9549 B( 78-C , 79-C ) :   0.9094 B( 78-C , 86-H ) :   0.9477 
B( 78-C , 87-H ) :   0.9538 B( 79-C , 88-H ) :   0.9522 B( 79-C , 89-H ) :   0.9497 



                *******************************************
                * 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 :   -0.134465
   1 C :   -0.231033
   2 C :   -0.214071
   3 C :   -0.201385
   4 C :   -0.278053
   5 H :    0.113622
   6 H :    0.080464
   7 H :    0.110500
   8 H :    0.107177
   9 H :    0.110358
  10 H :    0.114177
  11 H :    0.098136
  12 H :    0.106049
  13 H :    0.095897
  14 H :    0.121462
  15 C :   -0.239165
  16 C :   -0.197556
  17 C :   -0.205141
  18 C :   -0.280162
  19 C :   -0.186219
  20 H :    0.112676
  21 H :    0.113453
  22 H :    0.121888
  23 H :    0.081496
  24 H :    0.110439
  25 H :    0.104309
  26 H :    0.118763
  27 H :    0.121032
  28 H :    0.109224
  29 H :    0.114730
  30 C :   -0.202951
  31 C :   -0.213471
  32 C :   -0.240800
  33 C :   -0.243244
  34 C :   -0.186101
  35 H :    0.087306
  36 H :    0.101305
  37 H :    0.116381
  38 H :    0.107169
  39 H :    0.109781
  40 H :    0.119658
  41 H :    0.118892
  42 H :    0.110059
  43 H :    0.115009
  44 H :    0.106610
  45 C :   -0.214267
  46 C :   -0.194029
  47 C :   -0.238449
  48 C :   -0.196168
  49 C :   -0.198979
  50 H :    0.056920
  51 H :    0.115963
  52 H :    0.114091
  53 H :    0.104600
  54 H :    0.115735
  55 H :    0.106443
  56 H :    0.114277
  57 H :    0.107977
  58 H :    0.103635
  59 H :    0.096847
  60 C :   -0.196682
  61 C :   -0.197534
  62 C :   -0.236738
  63 C :   -0.220302
  64 C :   -0.211602
  65 H :    0.102091
  66 H :    0.112590
  67 H :    0.111338
  68 H :    0.105647
  69 H :    0.099305
  70 H :    0.108866
  71 H :    0.092508
  72 H :    0.112554
  73 H :    0.106879
  74 H :    0.110075
  75 C :   -0.197476
  76 C :   -0.226367
  77 C :   -0.203278
  78 C :   -0.198894
  79 C :   -0.240387
  80 H :    0.098382
  81 H :    0.117097
  82 H :    0.099809
  83 H :    0.107009
  84 H :    0.112441
  85 H :    0.086352
  86 H :    0.109581
  87 H :    0.113306
  88 H :    0.115833
  89 H :    0.108791
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.274887
   1 C :   -0.258731
   2 C :   -0.262626
   3 C :   -0.267811
   4 C :   -0.271967
   5 H :    0.131754
   6 H :    0.140992
   7 H :    0.138288
   8 H :    0.132174
   9 H :    0.124373
  10 H :    0.125359
  11 H :    0.126662
  12 H :    0.139156
  13 H :    0.137440
  14 H :    0.134502
  15 C :   -0.288061
  16 C :   -0.252606
  17 C :   -0.256345
  18 C :   -0.261764
  19 C :   -0.263341
  20 H :    0.132156
  21 H :    0.137543
  22 H :    0.134465
  23 H :    0.132426
  24 H :    0.121540
  25 H :    0.129289
  26 H :    0.131930
  27 H :    0.122083
  28 H :    0.140774
  29 H :    0.140412
  30 C :   -0.259734
  31 C :   -0.262333
  32 C :   -0.254116
  33 C :   -0.267260
  34 C :   -0.257228
  35 H :    0.136481
  36 H :    0.128922
  37 H :    0.124683
  38 H :    0.133722
  39 H :    0.136704
  40 H :    0.130113
  41 H :    0.129056
  42 H :    0.130000
  43 H :    0.136635
  44 H :    0.116816
  45 C :   -0.259379
  46 C :   -0.266260
  47 C :   -0.259686
  48 C :   -0.260798
  49 C :   -0.270588
  50 H :    0.120801
  51 H :    0.135046
  52 H :    0.129248
  53 H :    0.125107
  54 H :    0.130804
  55 H :    0.128105
  56 H :    0.140173
  57 H :    0.137042
  58 H :    0.133735
  59 H :    0.135239
  60 C :   -0.268688
  61 C :   -0.253370
  62 C :   -0.274914
  63 C :   -0.273531
  64 C :   -0.276222
  65 H :    0.146955
  66 H :    0.133401
  67 H :    0.126546
  68 H :    0.126353
  69 H :    0.135916
  70 H :    0.133627
  71 H :    0.139088
  72 H :    0.135106
  73 H :    0.137153
  74 H :    0.135013
  75 C :   -0.269210
  76 C :   -0.297742
  77 C :   -0.262954
  78 C :   -0.256284
  79 C :   -0.263907
  80 H :    0.146978
  81 H :    0.127148
  82 H :    0.132876
  83 H :    0.128503
  84 H :    0.144218
  85 H :    0.135241
  86 H :    0.145402
  87 H :    0.128698
  88 H :    0.128970
  89 H :    0.133400

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.761306  s :     2.761306
      pz      :     1.008550  p :     3.026199
      px      :     1.006919
      py      :     1.010729
      dz2     :     0.085166  d :     0.435888
      dxz     :     0.066191
      dyz     :     0.104087
      dx2y2   :     0.088016
      dxy     :     0.092428
      f0      :     0.006520  f :     0.051495
      f+1     :     0.006701
      f-1     :     0.007768
      f+2     :     0.008954
      f-2     :     0.006328
      f+3     :     0.007359
      f-3     :     0.007864
  1 C s       :     2.775404  s :     2.775404
      pz      :     1.003353  p :     3.014033
      px      :     1.005592
      py      :     1.005089
      dz2     :     0.089102  d :     0.420629
      dxz     :     0.058178
      dyz     :     0.098814
      dx2y2   :     0.092637
      dxy     :     0.081898
      f0      :     0.006253  f :     0.048664
      f+1     :     0.007103
      f-1     :     0.007142
      f+2     :     0.007692
      f-2     :     0.006283
      f+3     :     0.009078
      f-3     :     0.005114
  2 C s       :     2.758002  s :     2.758002
      pz      :     1.004897  p :     3.031519
      px      :     1.020185
      py      :     1.006438
      dz2     :     0.086745  d :     0.423792
      dxz     :     0.086746
      dyz     :     0.085053
      dx2y2   :     0.061609
      dxy     :     0.103639
      f0      :     0.008475  f :     0.049313
      f+1     :     0.004374
      f-1     :     0.008347
      f+2     :     0.009188
      f-2     :     0.006170
      f+3     :     0.006207
      f-3     :     0.006552
  3 C s       :     2.767234  s :     2.767234
      pz      :     1.008767  p :     3.025241
      px      :     1.015788
      py      :     1.000685
      dz2     :     0.108426  d :     0.425658
      dxz     :     0.042543
      dyz     :     0.087441
      dx2y2   :     0.106159
      dxy     :     0.081090
      f0      :     0.004123  f :     0.049679
      f+1     :     0.006299
      f-1     :     0.008531
      f+2     :     0.008258
      f-2     :     0.008083
      f+3     :     0.007101
      f-3     :     0.007283
  4 C s       :     2.780459  s :     2.780459
      pz      :     1.010315  p :     3.018110
      px      :     1.014498
      py      :     0.993297
      dz2     :     0.081017  d :     0.425673
      dxz     :     0.069684
      dyz     :     0.111089
      dx2y2   :     0.080642
      dxy     :     0.083241
      f0      :     0.007615  f :     0.047725
      f+1     :     0.004829
      f-1     :     0.008091
      f+2     :     0.006318
      f-2     :     0.008336
      f+3     :     0.005890
      f-3     :     0.006646
  5 H s       :     0.799702  s :     0.799702
      pz      :     0.030558  p :     0.068544
      px      :     0.018510
      py      :     0.019476
  6 H s       :     0.794696  s :     0.794696
      pz      :     0.015811  p :     0.064311
      px      :     0.031384
      py      :     0.017115
  7 H s       :     0.799994  s :     0.799994
      pz      :     0.013251  p :     0.061717
      px      :     0.034221
      py      :     0.014245
  8 H s       :     0.800730  s :     0.800730
      pz      :     0.029901  p :     0.067096
      px      :     0.020304
      py      :     0.016891
  9 H s       :     0.803558  s :     0.803558
      pz      :     0.021557  p :     0.072069
      px      :     0.030835
      py      :     0.019677
 10 H s       :     0.802155  s :     0.802155
      pz      :     0.018203  p :     0.072486
      px      :     0.025759
      py      :     0.028524
 11 H s       :     0.804671  s :     0.804671
      pz      :     0.035569  p :     0.068667
      px      :     0.017927
      py      :     0.015172
 12 H s       :     0.797053  s :     0.797053
      pz      :     0.014081  p :     0.063791
      px      :     0.033931
      py      :     0.015779
 13 H s       :     0.800040  s :     0.800040
      pz      :     0.022980  p :     0.062519
      px      :     0.016708
      py      :     0.022831
 14 H s       :     0.804867  s :     0.804867
      pz      :     0.013847  p :     0.060631
      px      :     0.031020
      py      :     0.015764
 15 C s       :     2.771512  s :     2.771512
      pz      :     1.006552  p :     3.031223
      px      :     1.016205
      py      :     1.008466
      dz2     :     0.113523  d :     0.436162
      dxz     :     0.041106
      dyz     :     0.091196
      dx2y2   :     0.110779
      dxy     :     0.079559
      f0      :     0.004610  f :     0.049164
      f+1     :     0.005324
      f-1     :     0.008683
      f+2     :     0.007119
      f-2     :     0.008666
      f+3     :     0.008585
      f-3     :     0.006178
 16 C s       :     2.789435  s :     2.789435
      pz      :     1.006710  p :     3.019183
      px      :     1.016099
      py      :     0.996373
      dz2     :     0.073065  d :     0.400807
      dxz     :     0.072595
      dyz     :     0.096730
      dx2y2   :     0.058241
      dxy     :     0.100177
      f0      :     0.006500  f :     0.043182
      f+1     :     0.004453
      f-1     :     0.007616
      f+2     :     0.005890
      f-2     :     0.006929
      f+3     :     0.004687
      f-3     :     0.007109
 17 C s       :     2.776031  s :     2.776031
      pz      :     1.015371  p :     3.035540
      px      :     1.015772
      py      :     1.004398
      dz2     :     0.089103  d :     0.399762
      dxz     :     0.069539
      dyz     :     0.072784
      dx2y2   :     0.069637
      dxy     :     0.098698
      f0      :     0.005173  f :     0.045011
      f+1     :     0.007136
      f-1     :     0.006026
      f+2     :     0.009011
      f-2     :     0.004480
      f+3     :     0.005250
      f-3     :     0.007935
 18 C s       :     2.787562  s :     2.787562
      pz      :     1.015006  p :     3.034594
      px      :     1.017176
      py      :     1.002412
      dz2     :     0.079823  d :     0.396496
      dxz     :     0.047773
      dyz     :     0.090756
      dx2y2   :     0.098856
      dxy     :     0.079288
      f0      :     0.005133  f :     0.043112
      f+1     :     0.004405
      f-1     :     0.006549
      f+2     :     0.007137
      f-2     :     0.005281
      f+3     :     0.008565
      f-3     :     0.006042
 19 C s       :     2.792896  s :     2.792896
      pz      :     0.999630  p :     3.011115
      px      :     1.003995
      py      :     1.007490
      dz2     :     0.060136  d :     0.413423
      dxz     :     0.092655
      dyz     :     0.106033
      dx2y2   :     0.068617
      dxy     :     0.085981
      f0      :     0.006076  f :     0.045907
      f+1     :     0.006064
      f-1     :     0.007553
      f+2     :     0.006285
      f-2     :     0.006826
      f+3     :     0.005811
      f-3     :     0.007292
 20 H s       :     0.803954  s :     0.803954
      pz      :     0.034032  p :     0.063890
      px      :     0.016395
      py      :     0.013463
 21 H s       :     0.799171  s :     0.799171
      pz      :     0.013990  p :     0.063286
      px      :     0.035170
      py      :     0.014126
 22 H s       :     0.804411  s :     0.804411
      pz      :     0.014431  p :     0.061124
      px      :     0.025595
      py      :     0.021098
 23 H s       :     0.801557  s :     0.801557
      pz      :     0.024641  p :     0.066017
      px      :     0.020406
      py      :     0.020970
 24 H s       :     0.805280  s :     0.805280
      pz      :     0.033112  p :     0.073180
      px      :     0.022556
      py      :     0.017512
 25 H s       :     0.803611  s :     0.803611
      pz      :     0.015057  p :     0.067100
      px      :     0.029292
      py      :     0.022751
 26 H s       :     0.803076  s :     0.803076
      pz      :     0.033303  p :     0.064994
      px      :     0.014444
      py      :     0.017248
 27 H s       :     0.808713  s :     0.808713
      pz      :     0.017635  p :     0.069204
      px      :     0.035821
      py      :     0.015748
 28 H s       :     0.800057  s :     0.800057
      pz      :     0.020512  p :     0.059169
      px      :     0.022563
      py      :     0.016095
 29 H s       :     0.800008  s :     0.800008
      pz      :     0.021773  p :     0.059580
      px      :     0.015749
      py      :     0.022058
 30 C s       :     2.794325  s :     2.794325
      pz      :     1.002522  p :     3.019270
      px      :     1.014357
      py      :     1.002391
      dz2     :     0.062076  d :     0.402734
      dxz     :     0.104029
      dyz     :     0.091771
      dx2y2   :     0.064712
      dxy     :     0.080147
      f0      :     0.005473  f :     0.043404
      f+1     :     0.005333
      f-1     :     0.008947
      f+2     :     0.007064
      f-2     :     0.005695
      f+3     :     0.003461
      f-3     :     0.007432
 31 C s       :     2.791915  s :     2.791915
      pz      :     1.006194  p :     3.029531
      px      :     1.003224
      py      :     1.020113
      dz2     :     0.078363  d :     0.397712
      dxz     :     0.068485
      dyz     :     0.104105
      dx2y2   :     0.099057
      dxy     :     0.047701
      f0      :     0.006491  f :     0.043175
      f+1     :     0.005871
      f-1     :     0.006293
      f+2     :     0.006248
      f-2     :     0.008084
      f+3     :     0.006197
      f-3     :     0.003992
 32 C s       :     2.796807  s :     2.796807
      pz      :     1.004307  p :     3.021525
      px      :     1.015049
      py      :     1.002168
      dz2     :     0.084297  d :     0.393140
      dxz     :     0.084285
      dyz     :     0.063713
      dx2y2   :     0.067414
      dxy     :     0.093432
      f0      :     0.005588  f :     0.042644
      f+1     :     0.006234
      f-1     :     0.006843
      f+2     :     0.004963
      f-2     :     0.006301
      f+3     :     0.006726
      f-3     :     0.005989
 33 C s       :     2.768328  s :     2.768328
      pz      :     1.016267  p :     3.037498
      px      :     1.016631
      py      :     1.004601
      dz2     :     0.097515  d :     0.415862
      dxz     :     0.042095
      dyz     :     0.089179
      dx2y2   :     0.101716
      dxy     :     0.085357
      f0      :     0.005320  f :     0.045572
      f+1     :     0.004884
      f-1     :     0.007525
      f+2     :     0.005257
      f-2     :     0.007913
      f+3     :     0.006364
      f-3     :     0.008309
 34 C s       :     2.776620  s :     2.776620
      pz      :     1.007028  p :     3.027135
      px      :     1.019918
      py      :     1.000190
      dz2     :     0.080480  d :     0.409276
      dxz     :     0.076016
      dyz     :     0.095517
      dx2y2   :     0.041552
      dxy     :     0.115711
      f0      :     0.008253  f :     0.044197
      f+1     :     0.003880
      f-1     :     0.006713
      f+2     :     0.007850
      f-2     :     0.006618
      f+3     :     0.004968
      f-3     :     0.005915
 35 H s       :     0.804793  s :     0.804793
      pz      :     0.015505  p :     0.058726
      px      :     0.025985
      py      :     0.017237
 36 H s       :     0.803541  s :     0.803541
      pz      :     0.027519  p :     0.067536
      px      :     0.024585
      py      :     0.015432
 37 H s       :     0.801912  s :     0.801912
      pz      :     0.026160  p :     0.073406
      px      :     0.017249
      py      :     0.029997
 38 H s       :     0.808597  s :     0.808597
      pz      :     0.012078  p :     0.057681
      px      :     0.033772
      py      :     0.011831
 39 H s       :     0.802127  s :     0.802127
      pz      :     0.013948  p :     0.061169
      px      :     0.020111
      py      :     0.027110
 40 H s       :     0.807211  s :     0.807211
      pz      :     0.029237  p :     0.062676
      px      :     0.019189
      py      :     0.014249
 41 H s       :     0.799766  s :     0.799766
      pz      :     0.017585  p :     0.071179
      px      :     0.036660
      py      :     0.016934
 42 H s       :     0.801937  s :     0.801937
      pz      :     0.034158  p :     0.068063
      px      :     0.015924
      py      :     0.017981
 43 H s       :     0.802241  s :     0.802241
      pz      :     0.016588  p :     0.061124
      px      :     0.025106
      py      :     0.019429
 44 H s       :     0.807939  s :     0.807939
      pz      :     0.019612  p :     0.075245
      px      :     0.028218
      py      :     0.027415
 45 C s       :     2.797110  s :     2.797110
      pz      :     1.019540  p :     3.016665
      px      :     0.997146
      py      :     0.999979
      dz2     :     0.044737  d :     0.402800
      dxz     :     0.098966
      dyz     :     0.083959
      dx2y2   :     0.091227
      dxy     :     0.083911
      f0      :     0.003967  f :     0.042804
      f+1     :     0.005181
      f-1     :     0.007428
      f+2     :     0.005232
      f-2     :     0.005744
      f+3     :     0.008737
      f-3     :     0.006515
 46 C s       :     2.758081  s :     2.758081
      pz      :     1.027358  p :     3.039845
      px      :     1.005410
      py      :     1.007076
      dz2     :     0.070663  d :     0.419629
      dxz     :     0.069524
      dyz     :     0.077821
      dx2y2   :     0.098443
      dxy     :     0.103179
      f0      :     0.005326  f :     0.048704
      f+1     :     0.005731
      f-1     :     0.003548
      f+2     :     0.006067
      f-2     :     0.009110
      f+3     :     0.011137
      f-3     :     0.007786
 47 C s       :     2.782830  s :     2.782830
      pz      :     1.011571  p :     3.018729
      px      :     1.004844
      py      :     1.002314
      dz2     :     0.072246  d :     0.414127
      dxz     :     0.059569
      dyz     :     0.096994
      dx2y2   :     0.087517
      dxy     :     0.097800
      f0      :     0.005056  f :     0.044000
      f+1     :     0.005434
      f-1     :     0.006114
      f+2     :     0.004330
      f-2     :     0.007271
      f+3     :     0.006648
      f-3     :     0.009146
 48 C s       :     2.793271  s :     2.793271
      pz      :     1.004235  p :     3.024820
      px      :     1.022367
      py      :     0.998218
      dz2     :     0.091260  d :     0.397770
      dxz     :     0.081014
      dyz     :     0.053857
      dx2y2   :     0.083245
      dxy     :     0.088394
      f0      :     0.005953  f :     0.044937
      f+1     :     0.005171
      f-1     :     0.006048
      f+2     :     0.008548
      f-2     :     0.004492
      f+3     :     0.006265
      f-3     :     0.008460
 49 C s       :     2.797314  s :     2.797314
      pz      :     1.007347  p :     3.023165
      px      :     1.015011
      py      :     1.000807
      dz2     :     0.067969  d :     0.405098
      dxz     :     0.093896
      dyz     :     0.060010
      dx2y2   :     0.087592
      dxy     :     0.095630
      f0      :     0.005085  f :     0.045011
      f+1     :     0.004715
      f-1     :     0.004682
      f+2     :     0.008657
      f-2     :     0.005589
      f+3     :     0.007455
      f-3     :     0.008828
 50 H s       :     0.811283  s :     0.811283
      pz      :     0.025936  p :     0.067916
      px      :     0.018792
      py      :     0.023188
 51 H s       :     0.805844  s :     0.805844
      pz      :     0.021331  p :     0.059110
      px      :     0.025251
      py      :     0.012528
 52 H s       :     0.800195  s :     0.800195
      pz      :     0.035954  p :     0.070556
      px      :     0.016822
      py      :     0.017781
 53 H s       :     0.801655  s :     0.801655
      pz      :     0.023406  p :     0.073238
      px      :     0.019137
      py      :     0.030695
 54 H s       :     0.804596  s :     0.804596
      pz      :     0.028169  p :     0.064599
      px      :     0.016690
      py      :     0.019741
 55 H s       :     0.802685  s :     0.802685
      pz      :     0.017312  p :     0.069210
      px      :     0.030674
      py      :     0.021224
 56 H s       :     0.799271  s :     0.799271
      pz      :     0.013930  p :     0.060556
      px      :     0.015133
      py      :     0.031492
 57 H s       :     0.796747  s :     0.796747
      pz      :     0.033499  p :     0.066211
      px      :     0.016557
      py      :     0.016156
 58 H s       :     0.802137  s :     0.802137
      pz      :     0.021053  p :     0.064128
      px      :     0.017714
      py      :     0.025360
 59 H s       :     0.803294  s :     0.803294
      pz      :     0.033137  p :     0.061467
      px      :     0.015639
      py      :     0.012692
 60 C s       :     2.759894  s :     2.759894
      pz      :     1.002451  p :     3.018813
      px      :     1.013130
      py      :     1.003232
      dz2     :     0.103254  d :     0.438450
      dxz     :     0.041365
      dyz     :     0.095704
      dx2y2   :     0.115963
      dxy     :     0.082164
      f0      :     0.005457  f :     0.051531
      f+1     :     0.006931
      f-1     :     0.006999
      f+2     :     0.008565
      f-2     :     0.007703
      f+3     :     0.009353
      f-3     :     0.006524
 61 C s       :     2.760763  s :     2.760763
      pz      :     1.005331  p :     3.026124
      px      :     1.021458
      py      :     0.999336
      dz2     :     0.088464  d :     0.417860
      dxz     :     0.083642
      dyz     :     0.083581
      dx2y2   :     0.059010
      dxy     :     0.103164
      f0      :     0.007803  f :     0.048622
      f+1     :     0.005907
      f-1     :     0.008913
      f+2     :     0.008150
      f-2     :     0.004791
      f+3     :     0.005010
      f-3     :     0.008047
 62 C s       :     2.772878  s :     2.772878
      pz      :     0.998351  p :     3.012415
      px      :     1.009772
      py      :     1.004292
      dz2     :     0.089968  d :     0.440910
      dxz     :     0.089852
      dyz     :     0.098620
      dx2y2   :     0.060310
      dxy     :     0.102161
      f0      :     0.006871  f :     0.048711
      f+1     :     0.005375
      f-1     :     0.009550
      f+2     :     0.008330
      f-2     :     0.006106
      f+3     :     0.004214
      f-3     :     0.008265
 63 C s       :     2.776488  s :     2.776488
      pz      :     1.002102  p :     3.020369
      px      :     1.006668
      py      :     1.011598
      dz2     :     0.102770  d :     0.426052
      dxz     :     0.049644
      dyz     :     0.089778
      dx2y2   :     0.103179
      dxy     :     0.080682
      f0      :     0.004668  f :     0.050622
      f+1     :     0.007125
      f-1     :     0.008253
      f+2     :     0.008135
      f-2     :     0.008171
      f+3     :     0.008605
      f-3     :     0.005664
 64 C s       :     2.763007  s :     2.763007
      pz      :     1.011173  p :     3.017024
      px      :     1.012172
      py      :     0.993679
      dz2     :     0.089009  d :     0.445357
      dxz     :     0.089138
      dyz     :     0.096540
      dx2y2   :     0.067283
      dxy     :     0.103387
      f0      :     0.010350  f :     0.050834
      f+1     :     0.004776
      f-1     :     0.006564
      f+2     :     0.009173
      f-2     :     0.006946
      f+3     :     0.006011
      f-3     :     0.007013
 65 H s       :     0.791346  s :     0.791346
      pz      :     0.031663  p :     0.061699
      px      :     0.014912
      py      :     0.015123
 66 H s       :     0.798881  s :     0.798881
      pz      :     0.015743  p :     0.067718
      px      :     0.036480
      py      :     0.015495
 67 H s       :     0.803145  s :     0.803145
      pz      :     0.016270  p :     0.070309
      px      :     0.029231
      py      :     0.024807
 68 H s       :     0.802271  s :     0.802271
      pz      :     0.025978  p :     0.071376
      px      :     0.027205
      py      :     0.018193
 69 H s       :     0.799189  s :     0.799189
      pz      :     0.023891  p :     0.064895
      px      :     0.024294
      py      :     0.016710
 70 H s       :     0.803228  s :     0.803228
      pz      :     0.013707  p :     0.063145
      px      :     0.027709
      py      :     0.021730
 71 H s       :     0.798887  s :     0.798887
      pz      :     0.030408  p :     0.062025
      px      :     0.017069
      py      :     0.014547
 72 H s       :     0.802530  s :     0.802530
      pz      :     0.012967  p :     0.062364
      px      :     0.035327
      py      :     0.014070
 73 H s       :     0.800175  s :     0.800175
      pz      :     0.018580  p :     0.062673
      px      :     0.019432
      py      :     0.024660
 74 H s       :     0.795956  s :     0.795956
      pz      :     0.018515  p :     0.069031
      px      :     0.029900
      py      :     0.020616
 75 C s       :     2.763450  s :     2.763450
      pz      :     1.021519  p :     3.021030
      px      :     0.988336
      py      :     1.011175
      dz2     :     0.091500  d :     0.434620
      dxz     :     0.099901
      dyz     :     0.093004
      dx2y2   :     0.061099
      dxy     :     0.089116
      f0      :     0.008643  f :     0.050110
      f+1     :     0.011419
      f-1     :     0.007196
      f+2     :     0.006986
      f-2     :     0.005154
      f+3     :     0.005737
      f-3     :     0.004975
 76 C s       :     2.760492  s :     2.760492
      pz      :     1.011266  p :     3.020122
      px      :     0.993187
      py      :     1.015669
      dz2     :     0.099475  d :     0.464453
      dxz     :     0.112221
      dyz     :     0.098174
      dx2y2   :     0.052705
      dxy     :     0.101878
      f0      :     0.008560  f :     0.052675
      f+1     :     0.012069
      f-1     :     0.007413
      f+2     :     0.006459
      f-2     :     0.007055
      f+3     :     0.006690
      f-3     :     0.004428
 77 C s       :     2.793759  s :     2.793759
      pz      :     0.995190  p :     3.012414
      px      :     1.004655
      py      :     1.012569
      dz2     :     0.091211  d :     0.410434
      dxz     :     0.087949
      dyz     :     0.059539
      dx2y2   :     0.101852
      dxy     :     0.069882
      f0      :     0.005196  f :     0.046347
      f+1     :     0.008067
      f-1     :     0.006225
      f+2     :     0.007601
      f-2     :     0.005474
      f+3     :     0.004439
      f-3     :     0.009345
 78 C s       :     2.783957  s :     2.783957
      pz      :     1.005755  p :     3.024913
      px      :     1.008354
      py      :     1.010804
      dz2     :     0.096476  d :     0.401321
      dxz     :     0.090479
      dyz     :     0.070709
      dx2y2   :     0.044202
      dxy     :     0.099455
      f0      :     0.008785  f :     0.046092
      f+1     :     0.007304
      f-1     :     0.004974
      f+2     :     0.009260
      f-2     :     0.006136
      f+3     :     0.006210
      f-3     :     0.003424
 79 C s       :     2.770130  s :     2.770130
      pz      :     1.002138  p :     3.026302
      px      :     0.993860
      py      :     1.030305
      dz2     :     0.091796  d :     0.420731
      dxz     :     0.103236
      dyz     :     0.061072
      dx2y2   :     0.098758
      dxy     :     0.065869
      f0      :     0.006252  f :     0.046744
      f+1     :     0.008703
      f-1     :     0.005676
      f+2     :     0.005825
      f-2     :     0.008122
      f+3     :     0.004769
      f-3     :     0.007397
 80 H s       :     0.792010  s :     0.792010
      pz      :     0.017466  p :     0.061013
      px      :     0.013901
      py      :     0.029646
 81 H s       :     0.803101  s :     0.803101
      pz      :     0.017447  p :     0.069751
      px      :     0.026691
      py      :     0.025614
 82 H s       :     0.802349  s :     0.802349
      pz      :     0.020843  p :     0.064774
      px      :     0.018112
      py      :     0.025819
 83 H s       :     0.805897  s :     0.805897
      pz      :     0.015232  p :     0.065600
      px      :     0.021108
      py      :     0.029260
 84 H s       :     0.799147  s :     0.799147
      pz      :     0.027736  p :     0.056635
      px      :     0.011998
      py      :     0.016901
 85 H s       :     0.802227  s :     0.802227
      pz      :     0.013295  p :     0.062533
      px      :     0.013929
      py      :     0.035309
 86 H s       :     0.796244  s :     0.796244
      pz      :     0.014216  p :     0.058354
      px      :     0.015511
      py      :     0.028627
 87 H s       :     0.801214  s :     0.801214
      pz      :     0.016525  p :     0.070088
      px      :     0.024857
      py      :     0.028706
 88 H s       :     0.802794  s :     0.802794
      pz      :     0.017216  p :     0.068236
      px      :     0.014668
      py      :     0.036352
 89 H s       :     0.799777  s :     0.799777
      pz      :     0.030158  p :     0.066824
      px      :     0.016878
      py      :     0.019788


                      *****************************
                      * 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      6.1345     6.0000    -0.1345     3.9734     3.6662     0.3072
  1 C      6.2310     6.0000    -0.2310     3.9920     3.6759     0.3161
  2 C      6.2141     6.0000    -0.2141     3.9763     3.6661     0.3102
  3 C      6.2014     6.0000    -0.2014     3.9608     3.6469     0.3138
  4 C      6.2781     6.0000    -0.2781     3.9760     3.6510     0.3250
  5 H      0.8864     1.0000     0.1136     0.9825     0.9344     0.0482
  6 H      0.9195     1.0000     0.0805     0.9966     0.9429     0.0537
  7 H      0.8895     1.0000     0.1105     0.9796     0.9282     0.0514
  8 H      0.8928     1.0000     0.1072     0.9798     0.9297     0.0501
  9 H      0.8896     1.0000     0.1104     0.9792     0.9306     0.0486
 10 H      0.8858     1.0000     0.1142     0.9791     0.9317     0.0474
 11 H      0.9019     1.0000     0.0981     0.9889     0.9380     0.0510
 12 H      0.8940     1.0000     0.1060     0.9807     0.9295     0.0512
 13 H      0.9041     1.0000     0.0959     0.9870     0.9324     0.0546
 14 H      0.8785     1.0000     0.1215     0.9733     0.9214     0.0519
 15 C      6.2392     6.0000    -0.2392     4.0074     3.6917     0.3156
 16 C      6.1976     6.0000    -0.1976     3.9714     3.6478     0.3236
 17 C      6.2051     6.0000    -0.2051     3.9810     3.6647     0.3163
 18 C      6.2802     6.0000    -0.2802     3.9904     3.6645     0.3259
 19 C      6.1862     6.0000    -0.1862     3.9653     3.6449     0.3204
 20 H      0.8873     1.0000     0.1127     0.9792     0.9275     0.0517
 21 H      0.8865     1.0000     0.1135     0.9745     0.9232     0.0513
 22 H      0.8781     1.0000     0.1219     0.9738     0.9218     0.0520
 23 H      0.9185     1.0000     0.0815     0.9988     0.9441     0.0547
 24 H      0.8896     1.0000     0.1104     0.9771     0.9292     0.0480
 25 H      0.8957     1.0000     0.1043     0.9884     0.9370     0.0514
 26 H      0.8812     1.0000     0.1188     0.9771     0.9264     0.0507
 27 H      0.8790     1.0000     0.1210     0.9824     0.9319     0.0506
 28 H      0.8908     1.0000     0.1092     0.9763     0.9230     0.0533
 29 H      0.8853     1.0000     0.1147     0.9797     0.9271     0.0526
 30 C      6.2030     6.0000    -0.2030     3.9744     3.6506     0.3239
 31 C      6.2135     6.0000    -0.2135     3.9884     3.6627     0.3257
 32 C      6.2408     6.0000    -0.2408     4.0191     3.6942     0.3250
 33 C      6.2432     6.0000    -0.2432     4.0207     3.7054     0.3154
 34 C      6.1861     6.0000    -0.1861     3.9744     3.6560     0.3183
 35 H      0.9127     1.0000     0.0873     0.9934     0.9368     0.0567
 36 H      0.8987     1.0000     0.1013     1.0026     0.9510     0.0517
 37 H      0.8836     1.0000     0.1164     0.9768     0.9280     0.0488
 38 H      0.8928     1.0000     0.1072     0.9727     0.9186     0.0541
 39 H      0.8902     1.0000     0.1098     0.9748     0.9212     0.0536
 40 H      0.8803     1.0000     0.1197     0.9732     0.9216     0.0516
 41 H      0.8811     1.0000     0.1189     0.9789     0.9292     0.0498
 42 H      0.8899     1.0000     0.1101     0.9783     0.9278     0.0505
 43 H      0.8850     1.0000     0.1150     0.9738     0.9214     0.0524
 44 H      0.8934     1.0000     0.1066     0.9830     0.9351     0.0479
 45 C      6.2143     6.0000    -0.2143     3.9616     3.6336     0.3280
 46 C      6.1940     6.0000    -0.1940     3.9992     3.6945     0.3047
 47 C      6.2384     6.0000    -0.2384     3.9898     3.6688     0.3210
 48 C      6.1962     6.0000    -0.1962     3.9996     3.6822     0.3174
 49 C      6.1990     6.0000    -0.1990     3.9482     3.6260     0.3222
 50 H      0.9431     1.0000     0.0569     1.0017     0.9440     0.0576
 51 H      0.8840     1.0000     0.1160     0.9755     0.9218     0.0537
 52 H      0.8859     1.0000     0.1141     0.9840     0.9357     0.0484
 53 H      0.8954     1.0000     0.1046     0.9840     0.9353     0.0487
 54 H      0.8843     1.0000     0.1157     0.9751     0.9236     0.0515
 55 H      0.8936     1.0000     0.1064     0.9750     0.9240     0.0510
 56 H      0.8857     1.0000     0.1143     0.9817     0.9300     0.0516
 57 H      0.8920     1.0000     0.1080     0.9797     0.9287     0.0510
 58 H      0.8964     1.0000     0.1036     0.9800     0.9280     0.0520
 59 H      0.9032     1.0000     0.0968     0.9893     0.9350     0.0543
 60 C      6.1967     6.0000    -0.1967     4.0176     3.7114     0.3061
 61 C      6.1975     6.0000    -0.1975     3.9938     3.6882     0.3056
 62 C      6.2367     6.0000    -0.2367     3.9685     3.6511     0.3175
 63 C      6.2203     6.0000    -0.2203     3.9610     3.6423     0.3187
 64 C      6.2116     6.0000    -0.2116     3.9761     3.6641     0.3121
 65 H      0.8979     1.0000     0.1021     0.9807     0.9285     0.0521
 66 H      0.8874     1.0000     0.1126     0.9796     0.9311     0.0485
 67 H      0.8887     1.0000     0.1113     0.9832     0.9352     0.0480
 68 H      0.8944     1.0000     0.1056     0.9798     0.9313     0.0485
 69 H      0.9007     1.0000     0.0993     0.9785     0.9259     0.0526
 70 H      0.8911     1.0000     0.1089     0.9801     0.9275     0.0525
 71 H      0.9075     1.0000     0.0925     0.9888     0.9361     0.0527
 72 H      0.8874     1.0000     0.1126     0.9796     0.9289     0.0507
 73 H      0.8931     1.0000     0.1069     0.9766     0.9246     0.0520
 74 H      0.8899     1.0000     0.1101     0.9781     0.9278     0.0503
 75 C      6.1975     6.0000    -0.1975     3.9876     3.6795     0.3081
 76 C      6.2264     6.0000    -0.2264     3.9543     3.6436     0.3107
 77 C      6.2033     6.0000    -0.2033     3.9785     3.6555     0.3230
 78 C      6.1989     6.0000    -0.1989     4.0022     3.6881     0.3141
 79 C      6.2404     6.0000    -0.2404     4.0095     3.6953     0.3142
 80 H      0.9016     1.0000     0.0984     0.9769     0.9231     0.0538
 81 H      0.8829     1.0000     0.1171     0.9812     0.9331     0.0481
 82 H      0.9002     1.0000     0.0998     0.9736     0.9216     0.0520
 83 H      0.8930     1.0000     0.1070     0.9751     0.9244     0.0507
 84 H      0.8876     1.0000     0.1124     0.9764     0.9220     0.0544
 85 H      0.9136     1.0000     0.0864     0.9967     0.9420     0.0547
 86 H      0.8904     1.0000     0.1096     0.9794     0.9265     0.0529
 87 H      0.8867     1.0000     0.1133     0.9850     0.9349     0.0500
 88 H      0.8842     1.0000     0.1158     0.9757     0.9259     0.0497
 89 H      0.8912     1.0000     0.1088     0.9749     0.9238     0.0511

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9284 B(  0-C ,  4-C ) :   0.9061 B(  0-C ,  5-H ) :   0.9344 
B(  0-C ,  6-H ) :   0.9413 B(  1-C ,  2-C ) :   0.9053 B(  1-C ,  7-H ) :   0.9412 
B(  1-C ,  8-H ) :   0.9364 B(  2-C ,  3-C ) :   0.9128 B(  2-C ,  9-H ) :   0.9481 
B(  2-C , 10-H ) :   0.9427 B(  3-C ,  4-C ) :   0.8968 B(  3-C , 11-H ) :   0.9408 
B(  3-C , 12-H ) :   0.9354 B(  4-C , 13-H ) :   0.9394 B(  4-C , 14-H ) :   0.9310 
B( 15-C , 16-C ) :   0.9120 B( 15-C , 19-C ) :   0.9289 B( 15-C , 20-H ) :   0.9418 
B( 15-C , 21-H ) :   0.9299 B( 16-C , 17-C ) :   0.9016 B( 16-C , 22-H ) :   0.9285 
B( 16-C , 23-H ) :   0.9492 B( 17-C , 18-C ) :   0.9099 B( 17-C , 24-H ) :   0.9404 
B( 17-C , 25-H ) :   0.9400 B( 18-C , 19-C ) :   0.9034 B( 18-C , 26-H ) :   0.9425 
B( 18-C , 27-H ) :   0.9371 B( 19-C , 28-H ) :   0.9339 B( 19-C , 29-H ) :   0.9303 
B( 30-C , 31-C ) :   0.9128 B( 30-C , 34-C ) :   0.9131 B( 30-C , 35-H ) :   0.9264 
B( 30-C , 36-H ) :   0.9430 B( 31-C , 32-C ) :   0.9219 B( 31-C , 37-H ) :   0.9458 
B( 31-C , 38-H ) :   0.9183 B( 32-C , 33-C ) :   0.9246 B( 32-C , 39-H ) :   0.9382 
B( 32-C , 40-H ) :   0.9298 B( 33-C , 34-C ) :   0.9151 B( 33-C , 41-H ) :   0.9474 
B( 33-C , 42-H ) :   0.9389 B( 34-C , 43-H ) :   0.9326 B( 34-C , 44-H ) :   0.9438 
B( 45-C , 46-C ) :   0.9141 B( 45-C , 49-C ) :   0.8973 B( 45-C , 50-H ) :   0.9451 
B( 45-C , 51-H ) :   0.9262 B( 46-C , 47-C ) :   0.9188 B( 46-C , 52-H ) :   0.9358 
B( 46-C , 53-H ) :   0.9540 B( 47-C , 48-C ) :   0.9215 B( 47-C , 54-H ) :   0.9309 
B( 47-C , 55-H ) :   0.9425 B( 48-C , 49-C ) :   0.9183 B( 48-C , 56-H ) :   0.9311 
B( 48-C , 57-H ) :   0.9394 B( 49-C , 58-H ) :   0.9314 B( 49-C , 59-H ) :   0.9326 
B( 60-C , 61-C ) :   0.9294 B( 60-C , 64-C ) :   0.9393 B( 60-C , 65-H ) :   0.9320 
B( 60-C , 66-H ) :   0.9367 B( 61-C , 62-C ) :   0.9081 B( 61-C , 67-H ) :   0.9436 
B( 61-C , 68-H ) :   0.9441 B( 62-C , 63-C ) :   0.9144 B( 62-C , 69-H ) :   0.9424 
B( 62-C , 70-H ) :   0.9346 B( 63-C , 64-C ) :   0.8886 B( 63-C , 71-H ) :   0.9385 
B( 63-C , 72-H ) :   0.9351 B( 64-C , 73-H ) :   0.9385 B( 64-C , 74-H ) :   0.9480 
B( 75-C , 76-C ) :   0.9129 B( 75-C , 79-C ) :   0.9240 B( 75-C , 80-H ) :   0.9370 
B( 75-C , 81-H ) :   0.9393 B( 76-C , 77-C ) :   0.9001 B( 76-C , 82-H ) :   0.9379 
B( 76-C , 83-H ) :   0.9473 B( 77-C , 78-C ) :   0.9221 B( 77-C , 84-H ) :   0.9259 
B( 77-C , 85-H ) :   0.9429 B( 78-C , 79-C ) :   0.9213 B( 78-C , 86-H ) :   0.9302 
B( 78-C , 87-H ) :   0.9451 B( 79-C , 88-H ) :   0.9392 B( 79-C , 89-H ) :   0.9350 



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

Total time                : 1767.846 sec
Integral trafo            :   17.531 sec (  1.0%)
FC preparation            :   38.777 sec (  2.2%)
I/O of integrals          :    0.558 sec (  0.0%)
K(i,j) Operators          :   99.491 sec (  5.6%)
T(i,j) pair energies      :    8.148 sec (  0.5%)
V-calculation             :    0.126 sec (  0.0%)
V**(-1/2)                 :    0.833 sec (  0.0%)
Gamma(ia|P)               :   91.765 sec (  5.2%)
Gamma-Trafo               :    6.757 sec (  0.4%)
D(virtual)                :    2.743 sec (  0.2%)
D(internal)               :  255.373 sec ( 14.4%)
W(virtual)                :    5.478 sec (  0.3%)
W(internal)               :  565.307 sec ( 32.0%)
L(virtual)                :   87.960 sec (  5.0%)
L(internal)               :    3.374 sec (  0.2%)
G(D)                      :   22.063 sec (  1.2%)
G(Z)                      :   22.683 sec (  1.3%)
Z-Vector Solution         :   56.308 sec (  3.2%)
3-Index Derivative        :  115.485 sec (  6.5%)
2-Index Derivative        :    1.199 sec (  0.1%)
Separable Gradient (RIJ)  :   23.315 sec (  1.3%)
Separable Gradient (COSX) :  171.109 sec (  9.7%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.283667118 Eh
---------------------------------------

The final MP2 gradient
  0:   0.01777218   0.00618842  -0.02199044
  1:  -0.00098029  -0.01990053  -0.00494777
  2:   0.01412032   0.02422339   0.02266779
  3:  -0.01840977   0.00633396   0.00825290
  4:  -0.01607038   0.01999208  -0.03014873
  5:   0.00436225   0.00952620   0.01526109
  6:  -0.00751301   0.01054885   0.00952826
  7:  -0.01408584   0.00253411   0.01429572
  8:   0.00542356  -0.01251652   0.00801437
  9:   0.01678300  -0.01278086  -0.02288524
 10:  -0.01410632  -0.02710578   0.01180678
 11:  -0.00375270   0.00262474  -0.01009442
 12:   0.00263250   0.00326951  -0.01140088
 13:  -0.00577245  -0.00581138   0.00947161
 14:   0.01821296  -0.00730908   0.00243237
 15:   0.02471628  -0.01028609   0.01419511
 16:  -0.00122110  -0.02149091   0.00197088
 17:   0.00687293   0.00805813   0.04430533
 18:   0.01477166   0.00838334   0.00345082
 19:  -0.01901454   0.02755608  -0.03013498
 20:  -0.00365147  -0.00923277  -0.00762468
 21:  -0.00463386  -0.00774531  -0.00305714
 22:  -0.00911833   0.01972801   0.00094284
 23:  -0.00266314   0.00246540   0.00080719
 24:   0.01284127  -0.00959798  -0.02844075
 25:  -0.00198432   0.00306345  -0.00562893
 26:  -0.00020848   0.00349953   0.00474468
 27:  -0.00848715  -0.00074041   0.00722134
 28:  -0.01488951  -0.00463284   0.01885214
 29:   0.00687120  -0.00838136  -0.02313209
 30:  -0.02733348   0.02707262  -0.00997075
 31:  -0.01260282   0.01766394  -0.01838863
 32:  -0.00256393  -0.01779065   0.01072829
 33:  -0.02038889   0.00270260  -0.01006919
 34:   0.03660287  -0.02131841   0.04249606
 35:   0.02695398  -0.01204809  -0.01269815
 36:   0.00193036  -0.00637255  -0.00171096
 37:  -0.00343681  -0.02813377   0.01337158
 38:   0.03514280   0.00364195   0.00156834
 39:  -0.00652002   0.01571457  -0.00502610
 40:   0.00335125   0.00984917   0.01260876
 41:   0.01768022  -0.00409532   0.01558730
 42:  -0.00777169   0.00518549  -0.01101104
 43:  -0.00947440  -0.01049396  -0.00401608
 44:  -0.02687545   0.01914531  -0.02659657
 45:   0.03224350   0.00064909  -0.01022153
 46:   0.01542004  -0.04700526  -0.00389399
 47:  -0.02337085  -0.02083848  -0.00739959
 48:  -0.00213363   0.01112818   0.02488254
 49:   0.03037945   0.01933679   0.02108360
 50:  -0.00071126   0.00338994  -0.00005253
 51:  -0.02507673  -0.00089961  -0.01178870
 52:   0.00113315   0.00062863   0.02423304
 53:  -0.00373616   0.02851671  -0.02318368
 54:   0.01609880   0.00270433   0.00141208
 55:  -0.01501109   0.00219780  -0.00966136
 56:   0.00262051   0.01761198  -0.01858553
 57:  -0.02119952  -0.00567547   0.00409375
 58:  -0.00194831  -0.00159114  -0.01428850
 59:  -0.00794291  -0.01032170   0.02565568
 60:  -0.01462217  -0.00033611  -0.03797587
 61:  -0.02306287  -0.01341764   0.03375509
 62:  -0.00879015   0.03996078   0.02049537
 63:   0.01762487  -0.00548553   0.00283189
 64:  -0.00352723  -0.03706433   0.03405059
 65:   0.01645655  -0.00257676   0.00628777
 66:   0.01301079  -0.00495392  -0.00145927
 67:   0.01907311   0.01245280   0.00048307
 68:  -0.01740987   0.00426273  -0.02282876
 69:  -0.00211999   0.00400493   0.00139582
 70:   0.01201991   0.00491394  -0.00640580
 71:  -0.01816054  -0.00239462  -0.00775708
 72:   0.01150670   0.00735854   0.00968363
 73:  -0.00202480   0.00360553  -0.00806471
 74:  -0.00042232  -0.01039267  -0.02330283
 75:   0.01002010  -0.03974970  -0.02918676
 76:  -0.01769472   0.02294945   0.04122892
 77:  -0.00621636   0.00936335   0.02794103
 78:  -0.01625019   0.02365625   0.03268905
 79:   0.00180785  -0.01474606  -0.01883130
 80:   0.01153225   0.01695770  -0.01296060
 81:  -0.01269610   0.01527298  -0.00147801
 82:  -0.00147509   0.00433282   0.00036331
 83:  -0.00248317  -0.00529121  -0.00248572
 84:   0.00699063  -0.02433924  -0.02515003
 85:   0.01810614   0.01674415   0.00021899
 86:  -0.00002399  -0.03139312  -0.00109369
 87:   0.01879309   0.00054147  -0.01311560
 88:  -0.00605425   0.01444198   0.00760192
 89:  -0.00401363  -0.00963008  -0.00544127

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.263395
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1571.6 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.283667118443
-------------------------   --------------------


                            ***************************************
                            *     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  = (40.756535, 40.360322 39.546823)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.09029      -0.08036       0.52043
Nuclear contribution   :      0.03213       0.03213      -0.46594
                        -----------------------------------------
Total Dipole Moment    :     -0.05816      -0.04823       0.05450
                        -----------------------------------------
Magnitude (a.u.)       :      0.09316
Magnitude (Debye)      :      0.23678



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003489     0.001982     0.001528 
Rotational constants in MHz :   104.595744    59.409108    45.820850 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.054516    -0.061892    -0.043306 
x,y,z [Debye]:    -0.138568    -0.157318    -0.110074 

 

                         *** 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  = (40.756535, 40.360322 39.546823)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.09117      -0.08052       0.51889
Nuclear contribution   :      0.03213       0.03213      -0.46594
                        -----------------------------------------
Total Dipole Moment    :     -0.05903      -0.04839       0.05296
                        -----------------------------------------
Magnitude (a.u.)       :      0.09290
Magnitude (Debye)      :      0.23614



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003489     0.001982     0.001528 
Rotational constants in MHz :   104.595744    59.409108    45.820850 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.054794    -0.060493    -0.044373 
x,y,z [Debye]:    -0.139274    -0.153761    -0.112787 

 

                           *** 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  = (40.756535, 40.360322 39.546823)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.10198      -0.07770       0.48217
Nuclear contribution   :      0.03213       0.03213      -0.46594
                        -----------------------------------------
Total Dipole Moment    :     -0.06985      -0.04557       0.01623
                        -----------------------------------------
Magnitude (a.u.)       :      0.08496
Magnitude (Debye)      :      0.21596



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.003489     0.001982     0.001528 
Rotational constants in MHz :   104.595744    59.409108    45.820850 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.054317    -0.025502    -0.060152 
x,y,z [Debye]:    -0.138062    -0.064820    -0.152894 

 

Timings for individual modules:

Sum of individual times         ...     2012.873 sec (=  33.548 min)
GTO integral calculation        ...        5.492 sec (=   0.092 min)   0.3 %
SCF iterations                  ...      235.668 sec (=   3.928 min)  11.7 %
MP2 module                      ...     1771.714 sec (=  29.529 min)  88.0 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 39 seconds 103 msec
