
                                 *****************
                                 * 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  17.22  20.51  20.74  #1
| 14>   C  17.75  19.24  21.44  #2
| 15>   C  17.37  17.94  20.62  #3
| 16>   C  16.58  18.5  19.36  #4
| 17>   C  16.36  20.02  19.58  #5
| 18>   H  18.16  21.1  20.41  #6
| 19>   H  16.65  21.16  21.43  #7
| 20>   H  17.13  18.99  22.32  #8
| 21>   H  18.76  19.27  21.76  #9
| 22>   H  16.71  17.32  21.14  #10
| 23>   H  18.2  17.35  20.2  #11
| 24>   H  15.54  18.1  19.35  #12
| 25>   H  16.99  18.33  18.4  #13
| 26>   H  15.27  20.16  19.83  #14
| 27>   H  16.52  20.63  18.65  #15
| 28>   C  18.86  21.84  14.58  #16
| 29>   C  19.42  21.46  15.97  #17
| 30>   C  18.86  20.08  16.31  #18
| 31>   C  18.22  19.54  15.09  #19
| 32>   C  18.38  20.52  13.95  #20
| 33>   H  19.69  22.36  14.12  #21
| 34>   H  18.02  22.53  14.69  #22
| 35>   H  19.06  22.08  16.75  #23
| 36>   H  20.51  21.51  15.97  #24
| 37>   H  18.05  20.2  16.98  #25
| 38>   H  19.64  19.42  16.83  #26
| 39>   H  17.1  19.37  15.28  #27
| 40>   H  18.68  18.59  14.83  #28
| 41>   H  17.37  20.71  13.43  #29
| 42>   H  19.13  20.18  13.21  #30
| 43>   C  21.47  21.91  19.25  #31
| 44>   C  21.21  20.57  20.03  #32
| 45>   C  21.25  20.94  21.57  #33
| 46>   C  21.19  22.49  21.66  #34
| 47>   C  21.3  23.06  20.28  #35
| 48>   H  20.72  22.11  18.45  #36
| 49>   H  22.42  22.01  18.79  #37
| 50>   H  22.1  19.97  19.89  #38
| 51>   H  20.36  20.02  19.69  #39
| 52>   H  22.15  20.57  22.06  #40
| 53>   H  20.38  20.56  22.06  #41
| 54>   H  22.11  22.73  22.12  #42
| 55>   H  20.42  22.95  22.26  #43
| 56>   H  22.16  23.78  20.25  #44
| 57>   H  20.34  23.58  20.23  #45
| 58>   C  21.93  27.15  19.76  #46
| 59>   C  21.91  26.82  21.25  #47
| 60>   C  20.36  26.79  21.61  #48
| 61>   C  19.53  26.98  20.38  #49
| 62>   C  20.48  27.08  19.25  #50
| 63>   H  22.56  26.49  19.13  #51
| 64>   H  22.31  28.13  19.58  #52
| 65>   H  22.43  27.46  21.94  #53
| 66>   H  22.25  25.82  21.38  #54
| 67>   H  20.1  27.55  22.43  #55
| 68>   H  20.21  25.85  22.14  #56
| 69>   H  18.98  27.93  20.54  #57
| 70>   H  18.76  26.23  20.25  #58
| 71>   H  20.29  28.03  18.75  #59
| 72>   H  20.36  26.31  18.51  #60
| 73>   C  25.11  24.7  21.99  #61
| 74>   C  26.3  24.33  21.08  #62
| 75>   C  27.55  24.78  21.77  #63
| 76>   C  27.13  25.13  23.19  #64
| 77>   C  25.63  25.08  23.32  #65
| 78>   H  24.3  24  22.08  #66
| 79>   H  24.61  25.54  21.52  #67
| 80>   H  26.21  24.82  20.17  #68
| 81>   H  26.32  23.28  20.79  #69
| 82>   H  28.06  25.55  21.27  #70
| 83>   H  28.19  23.93  21.81  #71
| 84>   H  27.45  26.12  23.44  #72
| 85>   H  27.49  24.31  23.87  #73
| 86>   H  25.16  25.92  23.79  #74
| 87>   H  25.39  24.23  24.04  #75
| 88>   C  24.96  20.57  21.66  #76
| 89>   C  24.99  20.59  20.13  #77
| 90>   C  26.47  20.77  19.6  #78
| 91>   C  27.35  20.51  20.83  #79
| 92>   C  26.47  20.75  22.1  #80
| 93>   H  24.47  19.62  21.94  #81
| 94>   H  24.41  21.45  22.04  #82
| 95>   H  24.39  21.42  19.71  #83
| 96>   H  24.55  19.72  19.68  #84
| 97>   H  26.64  21.85  19.37  #85
| 98>   H  26.62  20.12  18.75  #86
| 99>   H  28.21  21.21  20.75  #87
|100>   H  27.74  19.53  20.85  #88
|101>   H  26.71  21.77  22.54  #89
|102>   H  26.54  19.93  22.78  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     17.220000   20.510000   20.740000
  C     17.750000   19.240000   21.440000
  C     17.370000   17.940000   20.620000
  C     16.580000   18.500000   19.360000
  C     16.360000   20.020000   19.580000
  H     18.160000   21.100000   20.410000
  H     16.650000   21.160000   21.430000
  H     17.130000   18.990000   22.320000
  H     18.760000   19.270000   21.760000
  H     16.710000   17.320000   21.140000
  H     18.200000   17.350000   20.200000
  H     15.540000   18.100000   19.350000
  H     16.990000   18.330000   18.400000
  H     15.270000   20.160000   19.830000
  H     16.520000   20.630000   18.650000
  C     18.860000   21.840000   14.580000
  C     19.420000   21.460000   15.970000
  C     18.860000   20.080000   16.310000
  C     18.220000   19.540000   15.090000
  C     18.380000   20.520000   13.950000
  H     19.690000   22.360000   14.120000
  H     18.020000   22.530000   14.690000
  H     19.060000   22.080000   16.750000
  H     20.510000   21.510000   15.970000
  H     18.050000   20.200000   16.980000
  H     19.640000   19.420000   16.830000
  H     17.100000   19.370000   15.280000
  H     18.680000   18.590000   14.830000
  H     17.370000   20.710000   13.430000
  H     19.130000   20.180000   13.210000
  C     21.470000   21.910000   19.250000
  C     21.210000   20.570000   20.030000
  C     21.250000   20.940000   21.570000
  C     21.190000   22.490000   21.660000
  C     21.300000   23.060000   20.280000
  H     20.720000   22.110000   18.450000
  H     22.420000   22.010000   18.790000
  H     22.100000   19.970000   19.890000
  H     20.360000   20.020000   19.690000
  H     22.150000   20.570000   22.060000
  H     20.380000   20.560000   22.060000
  H     22.110000   22.730000   22.120000
  H     20.420000   22.950000   22.260000
  H     22.160000   23.780000   20.250000
  H     20.340000   23.580000   20.230000
  C     21.930000   27.150000   19.760000
  C     21.910000   26.820000   21.250000
  C     20.360000   26.790000   21.610000
  C     19.530000   26.980000   20.380000
  C     20.480000   27.080000   19.250000
  H     22.560000   26.490000   19.130000
  H     22.310000   28.130000   19.580000
  H     22.430000   27.460000   21.940000
  H     22.250000   25.820000   21.380000
  H     20.100000   27.550000   22.430000
  H     20.210000   25.850000   22.140000
  H     18.980000   27.930000   20.540000
  H     18.760000   26.230000   20.250000
  H     20.290000   28.030000   18.750000
  H     20.360000   26.310000   18.510000
  C     25.110000   24.700000   21.990000
  C     26.300000   24.330000   21.080000
  C     27.550000   24.780000   21.770000
  C     27.130000   25.130000   23.190000
  C     25.630000   25.080000   23.320000
  H     24.300000   24.000000   22.080000
  H     24.610000   25.540000   21.520000
  H     26.210000   24.820000   20.170000
  H     26.320000   23.280000   20.790000
  H     28.060000   25.550000   21.270000
  H     28.190000   23.930000   21.810000
  H     27.450000   26.120000   23.440000
  H     27.490000   24.310000   23.870000
  H     25.160000   25.920000   23.790000
  H     25.390000   24.230000   24.040000
  C     24.960000   20.570000   21.660000
  C     24.990000   20.590000   20.130000
  C     26.470000   20.770000   19.600000
  C     27.350000   20.510000   20.830000
  C     26.470000   20.750000   22.100000
  H     24.470000   19.620000   21.940000
  H     24.410000   21.450000   22.040000
  H     24.390000   21.420000   19.710000
  H     24.550000   19.720000   19.680000
  H     26.640000   21.850000   19.370000
  H     26.620000   20.120000   18.750000
  H     28.210000   21.210000   20.750000
  H     27.740000   19.530000   20.850000
  H     26.710000   21.770000   22.540000
  H     26.540000   19.930000   22.780000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   32.541084   38.758283   39.192920
   1 C     6.0000    0    12.011   33.542639   36.358331   40.515728
   2 C     6.0000    0    12.011   32.824543   33.901687   38.966153
   3 C     6.0000    0    12.011   31.331659   34.959933   36.585098
   4 C     6.0000    0    12.011   30.915920   37.832317   37.000838
   5 H     1.0000    0     1.008   34.317427   39.873221   38.569310
   6 H     1.0000    0     1.008   31.463940   39.986605   40.496831
   7 H     1.0000    0     1.008   32.371009   35.885899   42.178687
   8 H     1.0000    0     1.008   35.451262   36.415023   41.120441
   9 H     1.0000    0     1.008   31.577324   32.730057   39.948810
  10 H     1.0000    0     1.008   34.393016   32.786748   38.172468
  11 H     1.0000    0     1.008   29.366344   34.204043   36.566201
  12 H     1.0000    0     1.008   32.106447   34.638680   34.770961
  13 H     1.0000    0     1.008   28.856118   38.096879   37.473269
  14 H     1.0000    0     1.008   31.218276   38.985050   35.243392
  15 C     6.0000    0    12.011   35.640235   41.271619   27.552207
  16 C     6.0000    0    12.011   36.698482   40.553523   30.178926
  17 C     6.0000    0    12.011   35.640235   37.945701   30.821433
  18 C     6.0000    0    12.011   34.430810   36.925249   28.515967
  19 C     6.0000    0    12.011   34.733166   38.777180   26.361680
  20 H     1.0000    0     1.008   37.208708   42.254276   26.682933
  21 H     1.0000    0     1.008   34.052865   42.575530   27.760077
  22 H     1.0000    0     1.008   36.018180   41.725153   31.652913
  23 H     1.0000    0     1.008   38.758283   40.648009   30.178926
  24 H     1.0000    0     1.008   34.109557   38.172468   32.087550
  25 H     1.0000    0     1.008   37.114221   36.698482   31.804091
  26 H     1.0000    0     1.008   32.314317   36.603995   28.875015
  27 H     1.0000    0     1.008   35.300084   35.130009   28.024639
  28 H     1.0000    0     1.008   32.824543   39.136228   25.379022
  29 H     1.0000    0     1.008   36.150461   38.134673   24.963282
  30 C     6.0000    0    12.011   40.572420   41.403900   36.377228
  31 C     6.0000    0    12.011   40.081091   38.871667   37.851214
  32 C     6.0000    0    12.011   40.156680   39.570865   40.761393
  33 C     6.0000    0    12.011   40.043297   42.499941   40.931468
  34 C     6.0000    0    12.011   40.251167   43.577085   38.323646
  35 H     1.0000    0     1.008   39.155125   41.781845   34.865447
  36 H     1.0000    0     1.008   42.367660   41.592872   35.507954
  37 H     1.0000    0     1.008   41.762948   37.737831   37.586653
  38 H     1.0000    0     1.008   38.474824   37.832317   37.208708
  39 H     1.0000    0     1.008   41.857434   38.871667   41.687359
  40 H     1.0000    0     1.008   38.512619   38.852769   41.687359
  41 H     1.0000    0     1.008   41.781845   42.953475   41.800742
  42 H     1.0000    0     1.008   38.588208   43.369215   42.065304
  43 H     1.0000    0     1.008   41.876331   44.937687   38.266954
  44 H     1.0000    0     1.008   38.437030   44.559742   38.229160
  45 C     6.0000    0    12.011   41.441694   51.306065   37.340988
  46 C     6.0000    0    12.011   41.403900   50.682455   40.156680
  47 C     6.0000    0    12.011   38.474824   50.625763   40.836982
  48 C     6.0000    0    12.011   36.906351   50.984811   38.512619
  49 C     6.0000    0    12.011   38.701591   51.173784   36.377228
  50 H     1.0000    0     1.008   42.632222   50.058845   36.150461
  51 H     1.0000    0     1.008   42.159790   53.157996   37.000838
  52 H     1.0000    0     1.008   42.386557   51.891880   41.460591
  53 H     1.0000    0     1.008   42.046406   48.792729   40.402345
  54 H     1.0000    0     1.008   37.983495   52.061955   42.386557
  55 H     1.0000    0     1.008   38.191365   48.849421   41.838537
  56 H     1.0000    0     1.008   35.867002   52.780051   38.814975
  57 H     1.0000    0     1.008   35.451262   49.567516   38.266954
  58 H     1.0000    0     1.008   38.342543   52.969024   35.432365
  59 H     1.0000    0     1.008   38.474824   49.718695   34.978831
  60 C     6.0000    0    12.011   47.451023   46.676236   41.555078
  61 C     6.0000    0    12.011   49.699797   45.977037   39.835427
  62 C     6.0000    0    12.011   52.061955   46.827414   41.139338
  63 C     6.0000    0    12.011   51.268270   47.488818   43.822749
  64 C     6.0000    0    12.011   48.433681   47.394331   44.068413
  65 H     1.0000    0     1.008   45.920345   45.353427   41.725153
  66 H     1.0000    0     1.008   46.506160   48.263605   40.666906
  67 H     1.0000    0     1.008   49.529722   46.903003   38.115776
  68 H     1.0000    0     1.008   49.737592   43.992824   39.287406
  69 H     1.0000    0     1.008   53.025715   48.282503   40.194475
  70 H     1.0000    0     1.008   53.271380   45.221146   41.214927
  71 H     1.0000    0     1.008   51.872982   49.359647   44.295181
  72 H     1.0000    0     1.008   51.948571   45.939242   45.107763
  73 H     1.0000    0     1.008   47.545510   48.981701   44.956585
  74 H     1.0000    0     1.008   47.980147   45.788064   45.429016
  75 C     6.0000    0    12.011   47.167564   38.871667   40.931468
  76 C     6.0000    0    12.011   47.224256   38.909461   38.040187
  77 C     6.0000    0    12.011   50.021051   39.249612   37.038632
  78 C     6.0000    0    12.011   51.684010   38.758283   39.362995
  79 C     6.0000    0    12.011   50.021051   39.211817   41.762948
  80 H     1.0000    0     1.008   46.241598   37.076427   41.460591
  81 H     1.0000    0     1.008   46.128215   40.534626   41.649564
  82 H     1.0000    0     1.008   46.090420   40.477934   37.246502
  83 H     1.0000    0     1.008   46.392777   37.265399   37.189810
  84 H     1.0000    0     1.008   50.342304   41.290516   36.603995
  85 H     1.0000    0     1.008   50.304510   38.021290   35.432365
  86 H     1.0000    0     1.008   53.309174   40.081091   39.211817
  87 H     1.0000    0     1.008   52.421003   36.906351   39.400790
  88 H     1.0000    0     1.008   50.474585   41.139338   42.594427
  89 H     1.0000    0     1.008   50.153332   37.662242   43.047961

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.543955957921     0.00000000     0.00000000
 C      2   1   0     1.583287718641   110.98895502     0.00000000
 C      3   2   1     1.589119252920   103.92295174     0.47242223
 C      1   2   3     1.524893438900   105.91262958     6.89431170
 H      1   2   3     1.157842821803   105.64536912   245.76554566
 H      1   2   3     1.106119342567   112.17549508   129.22133289
 H      2   1   3     1.105124427384   110.76386698   255.47191989
 H      2   1   3     1.059905656179   116.14923575   132.49650804
 H      3   2   1     1.044222198577   112.41404780   245.30326180
 H      3   2   1     1.101544370418   117.15542746   115.90113239
 H      4   3   2     1.114315933656   110.15699763   241.09157614
 H      4   3   2     1.057638879769   118.05609208   117.52617703
 H      5   1   2     1.127031499116   109.68113044   105.45289888
 H      5   1   2     1.123654751247   112.01546996   221.26697030
 C     15   5   1     4.848154287974   154.03080326    82.81122560
 C     16  15   5     1.545994825347    50.11102998   317.94021954
 C     17  16  15     1.527612516314   106.82025163    56.65949090
 C     18  17  16     1.479729705048   107.74117482    10.50021753
 C     19  18  17     1.511820095117   109.83850739     1.46132069
 H     16  15   5     1.082081327812   147.89005466   279.78611995
 H     16  15   5     1.092611550369    72.66418746   181.09974728
 H     17  16  15     1.059433811052   113.26741038   302.88229832
 H     17  16  15     1.091146186356   110.52295305   181.25886409
 H     18  17  16     1.058017013096   108.61066771   259.08191185
 H     18  17  16     1.146472851837   111.81405567   140.75268154
 H     19  18  17     1.148651383145   109.83759954   241.71444554
 H     19  18  17     1.087060255920   109.45667153   122.28014867
 H     20  19  18     1.151781229227   110.76681921   229.52092110
 H     20  19  18     1.107113363662   112.12558011   106.14714302
 C     24  17  16     3.440930106817   106.50076368   157.55832299
 C     31  24  17     1.572132309954   109.13007421    70.83786837
 C     32  31  24     1.584329511181   106.20229380   196.62903994
 C     33  32  31     1.553769609691   106.75612852    13.09537016
 C     34  33  32     1.497130588827   108.87929344   352.60418604
 H     31  24  17     1.114674840480    31.68013762   326.97841130
 H     31  24  17     1.060235822824    81.22101737   185.78488049
 H     32  31  24     1.082450922675   105.80158988    87.00044144
 H     32  31  24     1.067988763986   114.36963492   326.85880005
 H     33  32  31     1.089495295997   112.25384534   252.29302332
 H     33  32  31     1.068363234111   110.01020294   129.16929873
 H     34  33  32     1.056219674121   102.60716640   242.22466043
 H     34  33  32     1.079120011862   119.01241842   125.15544716
 H     35  34  33     1.122007130102   108.98245011   235.73578579
 H     35  34  33     1.092931836850    99.13589048   119.11325533
 C     44  35  34     3.413194984175   125.85774080   245.91606414
 C     46  44  35     1.526237203059    69.34434901    92.39843380
 C     47  46  44     1.591540134587   103.74866104   263.78622034
 C     48  47  46     1.495961229444   110.60787825     4.38273799
 C     49  48  47     1.479662123594   106.27679286     1.99998777
 H     46  44  35     1.108783116755    57.01412632   235.23558359
 H     46  44  35     1.066395798941   155.17210441   189.41691456
 H     47  46  44     1.075220907535   119.43632478   141.33960271
 H     47  46  44     1.064189832690   108.55699147    15.55084592
 H     48  47  46     1.147867588183   111.69723312   238.66487441
 H     48  47  46     1.089495295997   105.09286656   129.88455099
 H     49  48  47     1.109324118551   105.38238371   243.26631723
 H     49  48  47     1.082728036028   113.91100464   128.77179932
 H     50  49  48     1.090229333673   107.29194487   236.85391144
 H     50  49  48     1.074662737793   113.93819795   118.85429773
 C     54  47  46     3.131469303698   130.66817982    93.83883257
 C     61  54  47     1.543081332918   132.47061714   274.13645781
 C     62  61  54     1.497030393813   107.45989387   140.41553414
 C     63  62  61     1.521610988394   105.59289963    11.91672644
 C     61  54  47     1.477734752924   113.87447415    65.91740570
 H     61  54  47     1.074337004855    63.94487738   168.55187666
 H     61  54  47     1.084665847162    38.51910373   332.25326260
 H     62  61  54     1.037448793917   109.70209210    21.37875305
 H     62  61  54     1.089495295997   113.71688007   266.77202187
 H     63  62  61     1.050238068249   113.98057730   245.78386024
 H     63  62  61     1.064753492598   106.21486129   126.82565044
 H     64  63  62     1.070046727952   110.38336060   233.11859909
 H     64  63  62     1.124455423750   107.95342111   105.44316932
 H     65  61  54     1.071167587262   116.24195023   340.82760739
 H     65  61  54     1.139517441727   107.62277482    94.93550780
 C     40  33  32     2.838326972003   138.97680323    49.10414599
 C     76  40  33     1.530424777635    99.22406248   329.60019207
 C     77  76  40     1.582308440223   110.77397223   173.17552728
 C     78  77  76     1.534568343216   104.39612783    13.53898048
 C     79  78  77     1.563617600310   107.59424030   338.01599552
 H     76  40  33     1.104988687725    61.65832807   226.48304756
 H     76  40  33     1.105124427384    57.23646917    77.59028141
 H     77  76  40     1.106932698948   112.24049934    53.47054593
 H     77  76  40     1.073778375644   113.59968075   297.01067548
 H     78  77  76     1.117228714275   108.73833498   263.02752081
 H     78  77  76     1.080509139249   108.96018572   138.87264739
 H     79  78  77     1.111755368775   106.21479911   216.27208953
 H     79  78  77     1.054940756630   112.61811468    98.88793261
 H     80  79  78     1.136485811614   109.47316747   258.53794259
 H     80  79  78     1.067567328088   111.25714921   129.80335333

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.917653923307     0.00000000     0.00000000
 C      2   1   0     2.991980179433   110.98895502     0.00000000
 C      3   2   1     3.003000182160   103.92295174     0.47242223
 C      1   2   3     2.881630982934   105.91262958     6.89431170
 H      1   2   3     2.188005839334   105.64536912   245.76554566
 H      1   2   3     2.090262628884   112.17549508   129.22133289
 H      2   1   3     2.088382511662   110.76386698   255.47191989
 H      2   1   3     2.002931417972   116.14923575   132.49650804
 H      3   2   1     1.973293978271   112.41404780   245.30326180
 H      3   2   1     2.081617184453   117.15542746   115.90113239
 H      4   3   2     2.105751941275   110.15699763   241.09157614
 H      4   3   2     1.998647831352   118.05609208   117.52617703
 H      5   1   2     2.129780877632   109.68113044   105.45289888
 H      5   1   2     2.123399748936   112.01546996   221.26697030
 C     15   5   1     9.161683859267   154.03080326    82.81122560
 C     16  15   5     2.921506824365    50.11102998   317.94021954
 C     17  16  15     2.886769294584   106.82025163    56.65949090
 C     18  17  16     2.796283894768   107.74117482    10.50021753
 C     19  18  17     2.856925943530   109.83850739     1.46132069
 H     16  15   5     2.044837364195   147.89005466   279.78611995
 H     16  15   5     2.064736600957    72.66418746   181.09974728
 H     17  16  15     2.002039759905   113.26741038   302.88229832
 H     17  16  15     2.061967464286   110.52295305   181.25886409
 H     18  17  16     1.999362399780   108.61066771   259.08191185
 H     18  17  16     2.166519709948   111.81405567   140.75268154
 H     19  18  17     2.170636537493   109.83759954   241.71444554
 H     19  18  17     2.054246174758   109.45667153   122.28014867
 H     20  19  18     2.176551089430   110.76681921   229.52092110
 H     20  19  18     2.092141056526   112.12558011   106.14714302
 C     24  17  16     6.502415547849   106.50076368   157.55832299
 C     31  24  17     2.970899512101   109.13007421    70.83786837
 C     32  31  24     2.993948882022   106.20229380   196.62903994
 C     33  32  31     2.936199037526   106.75612852    13.09537016
 C     34  33  32     2.829166799598   108.87929344   352.60418604
 H     31  24  17     2.106430176880    31.68013762   326.97841130
 H     31  24  17     2.003555342511    81.22101737   185.78488049
 H     32  31  24     2.045535797266   105.80158988    87.00044144
 H     32  31  24     2.018206278038   114.36963492   326.85880005
 H     33  32  31     2.058847733630   112.25384534   252.29302332
 H     33  32  31     2.018913924020   110.01020294   129.16929873
 H     34  33  32     1.995965921348   102.60716640   242.22466043
 H     34  33  32     2.039241288052   119.01241842   125.15544716
 H     35  34  33     2.120286196200   108.98245011   235.73578579
 H     35  34  33     2.065341854690    99.13589048   119.11325533
 C     44  35  34     6.450003761765   125.85774080   245.91606414
 C     46  44  35     2.884170329183    69.34434901    92.39843380
 C     47  46  44     3.007574985513   103.74866104   263.78622034
 C     48  47  46     2.826957030614   110.60787825     4.38273799
 C     49  48  47     2.796156184330   106.27679286     1.99998777
 H     46  44  35     2.095296432582    57.01412632   235.23558359
 H     46  44  35     2.015196010364   155.17210441   189.41691456
 H     47  46  44     2.031873048707   119.43632478   141.33960271
 H     47  46  44     2.011027338287   108.55699147    15.55084592
 H     48  47  46     2.169155379670   111.69723312   238.66487441
 H     48  47  46     2.058847733630   105.09286656   129.88455099
 H     49  48  47     2.096318777816   105.38238371   243.26631723
 H     49  48  47     2.046059465610   113.91100464   128.77179932
 H     50  49  48     2.060234863808   107.29194487   236.85391144
 H     50  49  48     2.030818260758   113.93819795   118.85429773
 C     54  47  46     5.917619380769   130.66817982    93.83883257
 C     61  54  47     2.916001121581   132.47061714   274.13645781
 C     62  61  54     2.828977458463   107.45989387   140.41553414
 C     63  62  61     2.875428050429   105.59289963    11.91672644
 C     61  54  47     2.792513981605   113.87447415    65.91740570
 H     61  54  47     2.030202714712    63.94487738   168.55187666
 H     61  54  47     2.049721397954    38.51910373   332.25326260
 H     62  61  54     1.960494098470   109.70209210    21.37875305
 H     62  61  54     2.058847733630   113.71688007   266.77202187
 H     63  62  61     1.984662324410   113.98057730   245.78386024
 H     63  62  61     2.012092501147   106.21486129   126.82565044
 H     64  63  62     2.022095266327   110.38336060   233.11859909
 H     64  63  62     2.124912800689   107.95342111   105.44316932
 H     65  61  54     2.024213383458   116.24195023   340.82760739
 H     65  61  54     2.153375889691   107.62277482    94.93550780
 C     40  33  32     5.363660655608   138.97680323    49.10414599
 C     76  40  33     2.892083698298    99.22406248   329.60019207
 C     77  76  40     2.990129611413   110.77397223   173.17552728
 C     78  77  76     2.899913902463   104.39612783    13.53898048
 C     79  78  77     2.954809042766   107.59424030   338.01599552
 H     76  40  33     2.088126000881    61.65832807   226.48304756
 H     76  40  33     2.088382511662    57.23646917    77.59028141
 H     77  76  40     2.091799649694   112.24049934    53.47054593
 H     77  76  40     2.029147058493   113.59968075   297.01067548
 H     78  77  76     2.111256298932   108.73833498   263.02752081
 H     78  77  76     2.041866358379   108.96018572   138.87264739
 H     79  78  77     2.100913174901   106.21479911   216.27208953
 H     79  78  77     1.993549117543   112.61811468    98.88793261
 H     80  79  78     2.147646939038   109.47316747   258.53794259
 H     80  79  78     2.017409879608   111.25714921   129.80335333

---------------------
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             ...     84443
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    153400
          la=0 lb=0:  29415 shell pairs
          la=1 lb=0:  26580 shell pairs
          la=1 lb=1:   6087 shell pairs
          la=2 lb=0:   9842 shell pairs
          la=2 lb=1:   4411 shell pairs
          la=2 lb=2:    825 shell pairs
          la=3 lb=0:   4438 shell pairs
          la=3 lb=1:   1988 shell pairs
          la=3 lb=2:    700 shell pairs
          la=3 lb=3:    157 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=   3002.162195634447 Eh

SHARK setup successfully completed in   3.0 seconds

Maximum memory used throughout the entire GTOINT-calculation: 120.6 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            ....   3002.1621956344 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                        ... 6.172e-05
Time for diagonalization                   ...    0.292 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.230 sec
Total time needed                          ...    0.534 sec

Time for model grid setup =    1.048 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 (   3.1 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46655
Total number of batches                      ...      787
Average number of points per batch           ...       59
Average number of grid points per atom       ...      518
UseSFitting                                  ... on

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

Total number of grid points                  ...    94909
Total number of batches                      ...     1523
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1055
UseSFitting                                  ... on

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

Total number of grid points                  ...   204362
Total number of batches                      ...     3234
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2271
UseSFitting                                  ... on

Time for X-Grid setup             =    4.895 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3985516080   0.000000000000 0.03521318  0.00043346  0.2285459 0.7000
  1  -1170.0426356185  -0.644084010569 0.02873231  0.00034694  0.1624702 0.7000
                               ***Turning on DIIS***
  2  -1170.4226973000  -0.380061681512 0.02116358  0.00023130  0.1207065 0.7000
  3  -1174.8147813858  -4.392084085800 0.05306259  0.00050591  0.0891149 0.0000
  4  -1170.9738132649   3.840968120930 0.00598431  0.00009370  0.0089268 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  -1171.22753087  -0.2537176060  0.001122  0.001122  0.002339  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.20044336   0.0270875152  0.000354  0.000442  0.003463  0.000038
  7  -1171.20057459  -0.0001312391  0.000172  0.000342  0.000954  0.000014
  8  -1171.20059509  -0.0000205000  0.000052  0.000051  0.000383  0.000004
  9  -1171.20059632  -0.0000012233  0.000010  0.000011  0.000044  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.658450687 Eh
New exchange energy                            =   -177.658433640 Eh
Exchange energy change after final integration =      0.000017048 Eh
Total energy after final integration           =  -1171.200579257 Eh
Final COS-X integration done in                =    44.563 sec

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

Total Energy       :        -1171.20057926 Eh          -31869.98800 eV

Components:
Nuclear Repulsion  :         3002.16219563 Eh           81692.98653 eV
Electronic Energy  :        -4173.36277489 Eh         -113562.97453 eV
One Electron Energy:        -7557.07502212 Eh         -205638.46581 eV
Two Electron Energy:         3383.71224723 Eh           92075.49127 eV
Max COSX asymmetry :            0.00000488 Eh               0.00013 eV

Virial components:
Potential Energy   :        -2342.28319826 Eh          -63736.76614 eV
Kinetic Energy     :         1171.08261901 Eh           31866.77814 eV
Virial Ratio       :            2.00010073


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

  Last Energy change         ...    1.3752e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    1.9984e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.7864e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    2.2123e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    4.4277e-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     -11.222451      -305.3784 
   1   2.0000     -11.220062      -305.3134 
   2   2.0000     -11.218421      -305.2687 
   3   2.0000     -11.217637      -305.2474 
   4   2.0000     -11.217111      -305.2331 
   5   2.0000     -11.214299      -305.1566 
   6   2.0000     -11.214066      -305.1502 
   7   2.0000     -11.211261      -305.0739 
   8   2.0000     -11.210936      -305.0651 
   9   2.0000     -11.210333      -305.0487 
  10   2.0000     -11.209721      -305.0320 
  11   2.0000     -11.209459      -305.0249 
  12   2.0000     -11.209247      -305.0191 
  13   2.0000     -11.208412      -304.9964 
  14   2.0000     -11.207967      -304.9843 
  15   2.0000     -11.207720      -304.9776 
  16   2.0000     -11.207584      -304.9739 
  17   2.0000     -11.205473      -304.9164 
  18   2.0000     -11.204496      -304.8898 
  19   2.0000     -11.204384      -304.8868 
  20   2.0000     -11.204381      -304.8867 
  21   2.0000     -11.202905      -304.8466 
  22   2.0000     -11.201897      -304.8191 
  23   2.0000     -11.201878      -304.8186 
  24   2.0000     -11.200839      -304.7903 
  25   2.0000     -11.198762      -304.7338 
  26   2.0000     -11.198598      -304.7293 
  27   2.0000     -11.197540      -304.7006 
  28   2.0000     -11.196100      -304.6614 
  29   2.0000     -11.193785      -304.5984 
  30   2.0000      -1.124926       -30.6108 
  31   2.0000      -1.118256       -30.4293 
  32   2.0000      -1.112536       -30.2736 
  33   2.0000      -1.102268       -29.9943 
  34   2.0000      -1.100209       -29.9382 
  35   2.0000      -1.097819       -29.8732 
  36   2.0000      -0.979624       -26.6569 
  37   2.0000      -0.969020       -26.3684 
  38   2.0000      -0.965664       -26.2771 
  39   2.0000      -0.965003       -26.2591 
  40   2.0000      -0.962922       -26.2024 
  41   2.0000      -0.962127       -26.1808 
  42   2.0000      -0.960277       -26.1305 
  43   2.0000      -0.956473       -26.0270 
  44   2.0000      -0.956287       -26.0219 
  45   2.0000      -0.954918       -25.9846 
  46   2.0000      -0.952433       -25.9170 
  47   2.0000      -0.950827       -25.8733 
  48   2.0000      -0.783668       -21.3247 
  49   2.0000      -0.782626       -21.2963 
  50   2.0000      -0.777003       -21.1433 
  51   2.0000      -0.774914       -21.0865 
  52   2.0000      -0.771413       -20.9912 
  53   2.0000      -0.770858       -20.9761 
  54   2.0000      -0.765153       -20.8209 
  55   2.0000      -0.764131       -20.7931 
  56   2.0000      -0.760634       -20.6979 
  57   2.0000      -0.759167       -20.6580 
  58   2.0000      -0.755037       -20.5456 
  59   2.0000      -0.754834       -20.5401 
  60   2.0000      -0.672757       -18.3067 
  61   2.0000      -0.663532       -18.0556 
  62   2.0000      -0.660731       -17.9794 
  63   2.0000      -0.659179       -17.9372 
  64   2.0000      -0.654401       -17.8071 
  65   2.0000      -0.648963       -17.6592 
  66   2.0000      -0.645490       -17.5647 
  67   2.0000      -0.642686       -17.4884 
  68   2.0000      -0.637904       -17.3582 
  69   2.0000      -0.631181       -17.1753 
  70   2.0000      -0.628020       -17.0893 
  71   2.0000      -0.622836       -16.9482 
  72   2.0000      -0.587462       -15.9857 
  73   2.0000      -0.583455       -15.8766 
  74   2.0000      -0.578728       -15.7480 
  75   2.0000      -0.576703       -15.6929 
  76   2.0000      -0.575469       -15.6593 
  77   2.0000      -0.574580       -15.6351 
  78   2.0000      -0.572700       -15.5839 
  79   2.0000      -0.571072       -15.5397 
  80   2.0000      -0.570141       -15.5143 
  81   2.0000      -0.568093       -15.4586 
  82   2.0000      -0.565736       -15.3944 
  83   2.0000      -0.562452       -15.3051 
  84   2.0000      -0.491853       -13.3840 
  85   2.0000      -0.489490       -13.3197 
  86   2.0000      -0.487156       -13.2562 
  87   2.0000      -0.485256       -13.2045 
  88   2.0000      -0.484905       -13.1949 
  89   2.0000      -0.483216       -13.1490 
  90   2.0000      -0.480770       -13.0824 
  91   2.0000      -0.479723       -13.0539 
  92   2.0000      -0.477450       -12.9921 
  93   2.0000      -0.476091       -12.9551 
  94   2.0000      -0.474927       -12.9234 
  95   2.0000      -0.469239       -12.7686 
  96   2.0000      -0.468202       -12.7404 
  97   2.0000      -0.467789       -12.7292 
  98   2.0000      -0.465923       -12.6784 
  99   2.0000      -0.461912       -12.5693 
 100   2.0000      -0.461732       -12.5644 
 101   2.0000      -0.459549       -12.5050 
 102   2.0000      -0.459442       -12.5021 
 103   2.0000      -0.456860       -12.4318 
 104   2.0000      -0.456277       -12.4159 
 105   2.0000      -0.453014       -12.3271 
 106   2.0000      -0.451258       -12.2793 
 107   2.0000      -0.448651       -12.2084 
 108   2.0000      -0.447921       -12.1885 
 109   2.0000      -0.446479       -12.1493 
 110   2.0000      -0.445586       -12.1250 
 111   2.0000      -0.444550       -12.0968 
 112   2.0000      -0.441364       -12.0101 
 113   2.0000      -0.438298       -11.9267 
 114   2.0000      -0.435589       -11.8530 
 115   2.0000      -0.434913       -11.8346 
 116   2.0000      -0.429606       -11.6902 
 117   2.0000      -0.427526       -11.6336 
 118   2.0000      -0.426184       -11.5970 
 119   2.0000      -0.423402       -11.5214 
 120   0.0000       0.109761         2.9868 
 121   0.0000       0.120182         3.2703 
 122   0.0000       0.129253         3.5172 
 123   0.0000       0.135011         3.6738 
 124   0.0000       0.138929         3.7805 
 125   0.0000       0.141729         3.8566 
 126   0.0000       0.148260         4.0343 
 127   0.0000       0.151742         4.1291 
 128   0.0000       0.155955         4.2437 
 129   0.0000       0.160509         4.3677 
 130   0.0000       0.161741         4.4012 
 131   0.0000       0.164534         4.4772 
 132   0.0000       0.170011         4.6262 
 133   0.0000       0.172619         4.6972 
 134   0.0000       0.175244         4.7686 
 135   0.0000       0.180637         4.9154 
 136   0.0000       0.183259         4.9867 
 137   0.0000       0.184522         5.0211 
 138   0.0000       0.186108         5.0643 
 139   0.0000       0.187926         5.1137 
 140   0.0000       0.191803         5.2192 
 141   0.0000       0.193500         5.2654 
 142   0.0000       0.197659         5.3786 
 143   0.0000       0.199192         5.4203 
 144   0.0000       0.201361         5.4793 
 145   0.0000       0.203253         5.5308 
 146   0.0000       0.206149         5.6096 
 147   0.0000       0.208576         5.6756 
 148   0.0000       0.209198         5.6926 
 149   0.0000       0.212969         5.7952 
 150   0.0000       0.216355         5.8873 
 151   0.0000       0.218859         5.9554 
 152   0.0000       0.220748         6.0069 
 153   0.0000       0.228936         6.2297 
 154   0.0000       0.231189         6.2910 
 155   0.0000       0.235527         6.4090 
 156   0.0000       0.240522         6.5449 
 157   0.0000       0.243805         6.6343 
 158   0.0000       0.248396         6.7592 
 159   0.0000       0.251944         6.8557 
 160   0.0000       0.252711         6.8766 
 161   0.0000       0.255761         6.9596 
 162   0.0000       0.259742         7.0679 
 163   0.0000       0.261128         7.1056 
 164   0.0000       0.263594         7.1727 
 165   0.0000       0.266598         7.2545 
 166   0.0000       0.269028         7.3206 
 167   0.0000       0.270550         7.3620 
 168   0.0000       0.272769         7.4224 
 169   0.0000       0.273579         7.4445 
 170   0.0000       0.277227         7.5437 
 171   0.0000       0.279310         7.6004 
 172   0.0000       0.280526         7.6335 
 173   0.0000       0.283048         7.7021 
 174   0.0000       0.283734         7.7208 
 175   0.0000       0.289669         7.8823 
 176   0.0000       0.290363         7.9012 
 177   0.0000       0.294581         8.0160 
 178   0.0000       0.295688         8.0461 
 179   0.0000       0.296593         8.0707 
 180   0.0000       0.300526         8.1777 
 181   0.0000       0.302413         8.2291 
 182   0.0000       0.304472         8.2851 
 183   0.0000       0.305896         8.3239 
 184   0.0000       0.310156         8.4398 
 185   0.0000       0.313606         8.5337 
 186   0.0000       0.317042         8.6271 
 187   0.0000       0.317214         8.6318 
 188   0.0000       0.320437         8.7195 
 189   0.0000       0.325268         8.8510 
 190   0.0000       0.328418         8.9367 
 191   0.0000       0.330609         8.9963 
 192   0.0000       0.331324         9.0158 
 193   0.0000       0.334248         9.0953 
 194   0.0000       0.338717         9.2170 
 195   0.0000       0.340963         9.2781 
 196   0.0000       0.341963         9.3053 
 197   0.0000       0.345565         9.4033 
 198   0.0000       0.347889         9.4665 
 199   0.0000       0.350318         9.5326 
 200   0.0000       0.357169         9.7191 
 201   0.0000       0.358773         9.7627 
 202   0.0000       0.362813         9.8726 
 203   0.0000       0.365234         9.9385 
 204   0.0000       0.368424        10.0253 
 205   0.0000       0.370505        10.0820 
 206   0.0000       0.373757        10.1705 
 207   0.0000       0.376332        10.2405 
 208   0.0000       0.378699        10.3049 
 209   0.0000       0.384490        10.4625 
 210   0.0000       0.386949        10.5294 
 211   0.0000       0.390530        10.6269 
 212   0.0000       0.392284        10.6746 
 213   0.0000       0.395656        10.7663 
 214   0.0000       0.398850        10.8533 
 215   0.0000       0.400079        10.8867 
 216   0.0000       0.405801        11.0424 
 217   0.0000       0.410836        11.1794 
 218   0.0000       0.413443        11.2504 
 219   0.0000       0.420215        11.4346 
 220   0.0000       0.420324        11.4376 
 221   0.0000       0.422322        11.4920 
 222   0.0000       0.427854        11.6425 
 223   0.0000       0.431185        11.7332 
 224   0.0000       0.432719        11.7749 
 225   0.0000       0.434970        11.8361 
 226   0.0000       0.440016        11.9735 
 227   0.0000       0.442303        12.0357 
 228   0.0000       0.447604        12.1799 
 229   0.0000       0.451074        12.2743 
 230   0.0000       0.452447        12.3117 
 231   0.0000       0.458660        12.4808 
 232   0.0000       0.463666        12.6170 
 233   0.0000       0.466996        12.7076 
 234   0.0000       0.469916        12.7871 
 235   0.0000       0.472017        12.8442 
 236   0.0000       0.476839        12.9755 
 237   0.0000       0.478975        13.0336 
 238   0.0000       0.485503        13.2112 
 239   0.0000       0.491608        13.3773 
 240   0.0000       0.495330        13.4786 
 241   0.0000       0.498474        13.5642 
 242   0.0000       0.499880        13.6024 
 243   0.0000       0.506315        13.7775 
 244   0.0000       0.512460        13.9448 
 245   0.0000       0.516540        14.0558 
 246   0.0000       0.518921        14.1206 
 247   0.0000       0.521258        14.1842 
 248   0.0000       0.523302        14.2398 
 249   0.0000       0.526378        14.3235 
 250   0.0000       0.527423        14.3519 
 251   0.0000       0.530356        14.4317 
 252   0.0000       0.532688        14.4952 
 253   0.0000       0.534568        14.5463 
 254   0.0000       0.538992        14.6667 
 255   0.0000       0.541560        14.7366 
 256   0.0000       0.544985        14.8298 
 257   0.0000       0.546051        14.8588 
 258   0.0000       0.547649        14.9023 
 259   0.0000       0.548987        14.9387 
 260   0.0000       0.556337        15.1387 
 261   0.0000       0.557018        15.1572 
 262   0.0000       0.558963        15.2101 
 263   0.0000       0.564720        15.3668 
 264   0.0000       0.566300        15.4098 
 265   0.0000       0.568310        15.4645 
 266   0.0000       0.572127        15.5684 
 267   0.0000       0.573564        15.6075 
 268   0.0000       0.576219        15.6797 
 269   0.0000       0.577591        15.7171 
 270   0.0000       0.577860        15.7244 
 271   0.0000       0.583401        15.8752 
 272   0.0000       0.585518        15.9327 
 273   0.0000       0.585755        15.9392 
 274   0.0000       0.586891        15.9701 
 275   0.0000       0.591351        16.0915 
 276   0.0000       0.592816        16.1314 
 277   0.0000       0.596533        16.2325 
 278   0.0000       0.597641        16.2626 
 279   0.0000       0.599478        16.3126 
 280   0.0000       0.602279        16.3888 
 281   0.0000       0.603419        16.4199 
 282   0.0000       0.606061        16.4918 
 283   0.0000       0.607144        16.5212 
 284   0.0000       0.610110        16.6019 
 285   0.0000       0.611687        16.6448 
 286   0.0000       0.613231        16.6869 
 287   0.0000       0.614765        16.7286 
 288   0.0000       0.615517        16.7491 
 289   0.0000       0.617699        16.8084 
 290   0.0000       0.619629        16.8610 
 291   0.0000       0.620523        16.8853 
 292   0.0000       0.625020        17.0077 
 293   0.0000       0.625597        17.0234 
 294   0.0000       0.626770        17.0553 
 295   0.0000       0.629859        17.1393 
 296   0.0000       0.630939        17.1687 
 297   0.0000       0.633699        17.2438 
 298   0.0000       0.635439        17.2912 
 299   0.0000       0.638604        17.3773 
 300   0.0000       0.640257        17.4223 
 301   0.0000       0.642229        17.4759 
 302   0.0000       0.645576        17.5670 
 303   0.0000       0.650049        17.6887 
 304   0.0000       0.652017        17.7423 
 305   0.0000       0.655988        17.8503 
 306   0.0000       0.658093        17.9076 
 307   0.0000       0.660991        17.9865 
 308   0.0000       0.663481        18.0542 
 309   0.0000       0.666049        18.1241 
 310   0.0000       0.669492        18.2178 
 311   0.0000       0.671863        18.2823 
 312   0.0000       0.674882        18.3645 
 313   0.0000       0.677745        18.4424 
 314   0.0000       0.680989        18.5307 
 315   0.0000       0.682250        18.5650 
 316   0.0000       0.687344        18.7036 
 317   0.0000       0.688746        18.7417 
 318   0.0000       0.690458        18.7883 
 319   0.0000       0.692392        18.8409 
 320   0.0000       0.694260        18.8918 
 321   0.0000       0.696855        18.9624 
 322   0.0000       0.701574        19.0908 
 323   0.0000       0.704316        19.1654 
 324   0.0000       0.706226        19.2174 
 325   0.0000       0.706889        19.2354 
 326   0.0000       0.708148        19.2697 
 327   0.0000       0.710573        19.3357 
 328   0.0000       0.715137        19.4599 
 329   0.0000       0.717628        19.5276 
 330   0.0000       0.721250        19.6262 
 331   0.0000       0.725498        19.7418 
 332   0.0000       0.726470        19.7683 
 333   0.0000       0.727449        19.7949 
 334   0.0000       0.733839        19.9688 
 335   0.0000       0.735128        20.0039 
 336   0.0000       0.738397        20.0928 
 337   0.0000       0.740148        20.1405 
 338   0.0000       0.744137        20.2490 
 339   0.0000       0.746935        20.3251 
 340   0.0000       0.750359        20.4183 
 341   0.0000       0.752092        20.4655 
 342   0.0000       0.754074        20.5194 
 343   0.0000       0.757526        20.6133 
 344   0.0000       0.760381        20.6910 
 345   0.0000       0.764511        20.8034 
 346   0.0000       0.772554        21.0223 
 347   0.0000       0.773625        21.0514 
 348   0.0000       0.779384        21.2081 
 349   0.0000       0.781087        21.2545 
 350   0.0000       0.783516        21.3205 
 351   0.0000       0.786863        21.4116 
 352   0.0000       0.790336        21.5061 
 353   0.0000       0.791886        21.5483 
 354   0.0000       0.799569        21.7574 
 355   0.0000       0.800486        21.7823 
 356   0.0000       0.807143        21.9635 
 357   0.0000       0.810105        22.0441 
 358   0.0000       0.815562        22.1926 
 359   0.0000       0.818632        22.2761 
 360   0.0000       0.828900        22.5555 
 361   0.0000       0.832853        22.6631 
 362   0.0000       0.839277        22.8379 
 363   0.0000       0.845870        23.0173 
 364   0.0000       0.846631        23.0380 
 365   0.0000       0.850565        23.1451 
 366   0.0000       0.854408        23.2496 
 367   0.0000       0.857478        23.3332 
 368   0.0000       0.867332        23.6013 
 369   0.0000       0.870247        23.6806 
 370   0.0000       0.871613        23.7178 
 371   0.0000       0.875077        23.8121 
 372   0.0000       0.881413        23.9845 
 373   0.0000       0.886830        24.1319 
 374   0.0000       0.888073        24.1657 
 375   0.0000       0.893007        24.3000 
 376   0.0000       0.903160        24.5762 
 377   0.0000       0.904154        24.6033 
 378   0.0000       0.907682        24.6993 
 379   0.0000       0.912291        24.8247 
 380   0.0000       0.916858        24.9490 
 381   0.0000       0.919064        25.0090 
 382   0.0000       0.925044        25.1717 
 383   0.0000       0.928625        25.2692 
 384   0.0000       0.931849        25.3569 
 385   0.0000       0.943705        25.6795 
 386   0.0000       0.953516        25.9465 
 387   0.0000       0.957452        26.0536 
 388   0.0000       0.964143        26.2357 
 389   0.0000       0.966972        26.3127 
 390   0.0000       0.977414        26.5968 
 391   0.0000       0.983523        26.7630 
 392   0.0000       0.985939        26.8288 
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 1064   0.0000       4.084261       111.1384 
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 1066   0.0000       4.093325       111.3850 
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 1077   0.0000       4.154886       113.0602 
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 1091   0.0000       4.220595       114.8482 
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 1118   0.0000       4.350024       118.3702 
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 1123   0.0000       4.372174       118.9729 
 1124   0.0000       4.377653       119.1220 
 1125   0.0000       4.387917       119.4013 
 1126   0.0000       4.392371       119.5225 
 1127   0.0000       4.395463       119.6066 
 1128   0.0000       4.401364       119.7672 
 1129   0.0000       4.406827       119.9159 
 1130   0.0000       4.417543       120.2075 
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 1133   0.0000       4.435367       120.6925 
 1134   0.0000       4.441051       120.8471 
 1135   0.0000       4.449306       121.0718 
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 1149   0.0000       4.549984       123.8114 
 1150   0.0000       4.553925       123.9186 
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 1168   0.0000       4.663523       126.9009 
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 1186   0.0000       4.787031       130.2617 
 1187   0.0000       4.789152       130.3195 
 1188   0.0000       4.794878       130.4753 
 1189   0.0000       4.803261       130.7034 
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 1194   0.0000       4.845429       131.8508 
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 1196   0.0000       4.852944       132.0553 
 1197   0.0000       4.864238       132.3626 
 1198   0.0000       4.872871       132.5976 
 1199   0.0000       4.880109       132.7945 
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 1203   0.0000       4.933412       134.2450 
 1204   0.0000       4.938558       134.3850 
 1205   0.0000       4.968486       135.1994 
 1206   0.0000       4.996921       135.9731 
 1207   0.0000       5.013879       136.4346 
 1208   0.0000       5.041984       137.1993 
 1209   0.0000       5.043623       137.2440 
 1210   0.0000       5.059250       137.6692 
 1211   0.0000       5.062827       137.7665 
 1212   0.0000       5.068911       137.9321 
 1213   0.0000       5.078169       138.1840 
 1214   0.0000       5.101127       138.8087 
 1215   0.0000       5.104723       138.9066 
 1216   0.0000       5.116656       139.2313 
 1217   0.0000       5.123690       139.4227 
 1218   0.0000       5.127032       139.5136 
 1219   0.0000       5.136642       139.7751 
 1220   0.0000       5.156328       140.3108 
 1221   0.0000       5.162070       140.4671 
 1222   0.0000       5.178150       140.9046 
 1223   0.0000       5.185130       141.0946 
 1224   0.0000       5.210576       141.7870 
 1225   0.0000       5.222658       142.1157 
 1226   0.0000       5.227549       142.2488 
 1227   0.0000       5.233317       142.4058 
 1228   0.0000       5.243119       142.6725 
 1229   0.0000       5.246933       142.7763 
 1230   0.0000       5.254378       142.9789 
 1231   0.0000       5.262418       143.1977 
 1232   0.0000       5.269739       143.3969 
 1233   0.0000       5.275172       143.5447 
 1234   0.0000       5.279131       143.6525 
 1235   0.0000       5.282161       143.7349 
 1236   0.0000       5.289984       143.9478 
 1237   0.0000       5.293595       144.0460 
 1238   0.0000       5.300636       144.2376 
 1239   0.0000       5.306599       144.3999 
 1240   0.0000       5.326530       144.9422 
 1241   0.0000       5.331987       145.0907 
 1242   0.0000       5.337213       145.2329 
 1243   0.0000       5.360134       145.8567 
 1244   0.0000       5.361877       145.9041 
 1245   0.0000       5.369533       146.1124 
 1246   0.0000       5.381804       146.4463 
 1247   0.0000       5.389832       146.6648 
 1248   0.0000       5.393493       146.7644 
 1249   0.0000       5.396314       146.8412 
 1250   0.0000       5.403031       147.0240 
 1251   0.0000       5.412891       147.2923 
 1252   0.0000       5.420710       147.5050 
 1253   0.0000       5.429548       147.7455 
 1254   0.0000       5.448624       148.2646 
 1255   0.0000       5.448965       148.2739 
 1256   0.0000       5.460581       148.5900 
 1257   0.0000       5.468995       148.8189 
 1258   0.0000       5.475002       148.9824 
 1259   0.0000       5.516520       150.1121 
 1260   0.0000      23.269596       633.1979 
 1261   0.0000      23.294106       633.8648 
 1262   0.0000      23.318656       634.5329 
 1263   0.0000      23.368033       635.8765 
 1264   0.0000      23.387939       636.4182 
 1265   0.0000      23.469878       638.6479 
 1266   0.0000      23.545217       640.6979 
 1267   0.0000      23.562870       641.1783 
 1268   0.0000      23.584323       641.7621 
 1269   0.0000      23.586886       641.8318 
 1270   0.0000      23.601983       642.2426 
 1271   0.0000      23.630392       643.0157 
 1272   0.0000      23.633647       643.1042 
 1273   0.0000      23.643339       643.3680 
 1274   0.0000      23.651195       643.5817 
 1275   0.0000      23.660481       643.8344 
 1276   0.0000      23.666306       643.9929 
 1277   0.0000      23.674501       644.2159 
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 1279   0.0000      23.692631       644.7093 
 1280   0.0000      23.699600       644.8989 
 1281   0.0000      23.703321       645.0001 
 1282   0.0000      23.711664       645.2272 
 1283   0.0000      23.712988       645.2632 
 1284   0.0000      23.749376       646.2534 
 1285   0.0000      23.756920       646.4587 
 1286   0.0000      23.771508       646.8556 
 1287   0.0000      23.786700       647.2690 
 1288   0.0000      23.826874       648.3622 
 1289   0.0000      23.864773       649.3935 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.138523
   1 C :   -0.177193
   2 C :   -0.169612
   3 C :   -0.176343
   4 C :   -0.186020
   5 H :    0.067913
   6 H :    0.091503
   7 H :    0.079485
   8 H :    0.093826
   9 H :    0.091669
  10 H :    0.086839
  11 H :    0.075763
  12 H :    0.095150
  13 H :    0.084242
  14 H :    0.084863
  15 C :   -0.137241
  16 C :   -0.205361
  17 C :   -0.105964
  18 C :   -0.172821
  19 C :   -0.151822
  20 H :    0.082345
  21 H :    0.079575
  22 H :    0.081257
  23 H :    0.084864
  24 H :    0.025445
  25 H :    0.092599
  26 H :    0.082594
  27 H :    0.076387
  28 H :    0.082049
  29 H :    0.085136
  30 C :   -0.139490
  31 C :   -0.162818
  32 C :   -0.150890
  33 C :   -0.164170
  34 C :   -0.200159
  35 H :    0.064078
  36 H :    0.097150
  37 H :    0.075050
  38 H :    0.118017
  39 H :    0.096600
  40 H :    0.068844
  41 H :    0.054314
  42 H :    0.096392
  43 H :    0.074191
  44 H :    0.074887
  45 C :   -0.189089
  46 C :   -0.131757
  47 C :   -0.190681
  48 C :   -0.155049
  49 C :   -0.133345
  50 H :    0.081193
  51 H :    0.081892
  52 H :    0.093938
  53 H :    0.064220
  54 H :    0.081686
  55 H :    0.074238
  56 H :    0.077322
  57 H :    0.085901
  58 H :    0.072877
  59 H :    0.085641
  60 C :   -0.144097
  61 C :   -0.073191
  62 C :   -0.151332
  63 C :   -0.152124
  64 C :   -0.173990
  65 H :    0.055579
  66 H :    0.070744
  67 H :    0.075497
  68 H :   -0.002015
  69 H :    0.089982
  70 H :    0.071856
  71 H :    0.079944
  72 H :    0.081324
  73 H :    0.093896
  74 H :    0.065975
  75 C :   -0.207999
  76 C :   -0.216237
  77 C :   -0.122295
  78 C :   -0.188685
  79 C :   -0.118173
  80 H :    0.101946
  81 H :    0.076500
  82 H :    0.066313
  83 H :    0.086800
  84 H :    0.084900
  85 H :    0.099934
  86 H :    0.080823
  87 H :    0.089388
  88 H :    0.090041
  89 H :    0.085109
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.249504
   1 C :   -0.237904
   2 C :   -0.219967
   3 C :   -0.233602
   4 C :   -0.255433
   5 H :    0.130252
   6 H :    0.123730
   7 H :    0.131125
   8 H :    0.108602
   9 H :    0.108422
  10 H :    0.119180
  11 H :    0.123671
  12 H :    0.107709
  13 H :    0.125688
  14 H :    0.118997
  15 C :   -0.236217
  16 C :   -0.243868
  17 C :   -0.260158
  18 C :   -0.261974
  19 C :   -0.242443
  20 H :    0.121263
  21 H :    0.121201
  22 H :    0.116114
  23 H :    0.119022
  24 H :    0.122562
  25 H :    0.129206
  26 H :    0.132394
  27 H :    0.125489
  28 H :    0.130730
  29 H :    0.124721
  30 C :   -0.229556
  31 C :   -0.221465
  32 C :   -0.221245
  33 C :   -0.257708
  34 C :   -0.255908
  35 H :    0.127695
  36 H :    0.109606
  37 H :    0.121129
  38 H :    0.110165
  39 H :    0.119116
  40 H :    0.112009
  41 H :    0.117324
  42 H :    0.115872
  43 H :    0.125581
  44 H :    0.127923
  45 C :   -0.239713
  46 C :   -0.228829
  47 C :   -0.238086
  48 C :   -0.264626
  49 C :   -0.245785
  50 H :    0.122574
  51 H :    0.116689
  52 H :    0.114582
  53 H :    0.114509
  54 H :    0.121975
  55 H :    0.116590
  56 H :    0.131516
  57 H :    0.122592
  58 H :    0.128093
  59 H :    0.119681
  60 C :   -0.248937
  61 C :   -0.233991
  62 C :   -0.238095
  63 C :   -0.236334
  64 C :   -0.257487
  65 H :    0.116292
  66 H :    0.128271
  67 H :    0.114840
  68 H :    0.122419
  69 H :    0.114885
  70 H :    0.123521
  71 H :    0.121342
  72 H :    0.134909
  73 H :    0.117091
  74 H :    0.129912
  75 C :   -0.244265
  76 C :   -0.251989
  77 C :   -0.236123
  78 C :   -0.247787
  79 C :   -0.226928
  80 H :    0.123498
  81 H :    0.123670
  82 H :    0.122686
  83 H :    0.112677
  84 H :    0.124295
  85 H :    0.115883
  86 H :    0.123835
  87 H :    0.112224
  88 H :    0.127388
  89 H :    0.120993

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.786017  s :     2.786017
      pz      :     1.016537  p :     3.023763
      px      :     1.006943
      py      :     1.000284
      dz2     :     0.070151  d :     0.399530
      dxz     :     0.075278
      dyz     :     0.100040
      dx2y2   :     0.052297
      dxy     :     0.101764
      f0      :     0.006794  f :     0.040193
      f+1     :     0.003521
      f-1     :     0.007097
      f+2     :     0.006110
      f-2     :     0.005983
      f+3     :     0.004498
      f-3     :     0.006190
  1 C s       :     2.781102  s :     2.781102
      pz      :     1.011662  p :     3.036079
      px      :     1.026859
      py      :     0.997558
      dz2     :     0.064130  d :     0.382818
      dxz     :     0.067396
      dyz     :     0.087514
      dx2y2   :     0.099407
      dxy     :     0.064371
      f0      :     0.003332  f :     0.037906
      f+1     :     0.004528
      f-1     :     0.007079
      f+2     :     0.004802
      f-2     :     0.006890
      f+3     :     0.007022
      f-3     :     0.004253
  2 C s       :     2.789736  s :     2.789736
      pz      :     1.002417  p :     3.030560
      px      :     1.025512
      py      :     1.002632
      dz2     :     0.067075  d :     0.363423
      dxz     :     0.072209
      dyz     :     0.092941
      dx2y2   :     0.038528
      dxy     :     0.092670
      f0      :     0.007238  f :     0.036248
      f+1     :     0.002701
      f-1     :     0.006375
      f+2     :     0.005881
      f-2     :     0.005914
      f+3     :     0.003324
      f-3     :     0.004815
  3 C s       :     2.786375  s :     2.786375
      pz      :     1.011836  p :     3.031705
      px      :     1.015278
      py      :     1.004591
      dz2     :     0.095592  d :     0.377838
      dxz     :     0.054945
      dyz     :     0.071788
      dx2y2   :     0.077608
      dxy     :     0.077905
      f0      :     0.005127  f :     0.037684
      f+1     :     0.005619
      f-1     :     0.005400
      f+2     :     0.006475
      f-2     :     0.003372
      f+3     :     0.005171
      f-3     :     0.006520
  4 C s       :     2.785677  s :     2.785677
      pz      :     1.007958  p :     3.022026
      px      :     1.008365
      py      :     1.005703
      dz2     :     0.081492  d :     0.407385
      dxz     :     0.047051
      dyz     :     0.108774
      dx2y2   :     0.104206
      dxy     :     0.065862
      f0      :     0.004664  f :     0.040344
      f+1     :     0.004979
      f-1     :     0.007334
      f+2     :     0.006401
      f-2     :     0.004801
      f+3     :     0.007981
      f-3     :     0.004183
  5 H s       :     0.820985  s :     0.820985
      pz      :     0.010886  p :     0.048763
      px      :     0.023662
      py      :     0.014215
  6 H s       :     0.819825  s :     0.819825
      pz      :     0.020361  p :     0.056446
      px      :     0.017529
      py      :     0.018555
  7 H s       :     0.810957  s :     0.810957
      pz      :     0.024908  p :     0.057917
      px      :     0.018741
      py      :     0.014269
  8 H s       :     0.825566  s :     0.825566
      pz      :     0.017019  p :     0.065832
      px      :     0.035770
      py      :     0.013043
  9 H s       :     0.824015  s :     0.824015
      pz      :     0.020088  p :     0.067562
      px      :     0.025152
      py      :     0.022322
 10 H s       :     0.822678  s :     0.822678
      pz      :     0.016373  p :     0.058142
      px      :     0.024208
      py      :     0.017560
 11 H s       :     0.820959  s :     0.820959
      pz      :     0.011221  p :     0.055369
      px      :     0.030015
      py      :     0.014133
 12 H s       :     0.826621  s :     0.826621
      pz      :     0.033152  p :     0.065671
      px      :     0.017707
      py      :     0.014811
 13 H s       :     0.821406  s :     0.821406
      pz      :     0.011863  p :     0.052906
      px      :     0.030059
      py      :     0.010984
 14 H s       :     0.826922  s :     0.826922
      pz      :     0.025440  p :     0.054081
      px      :     0.011512
      py      :     0.017128
 15 C s       :     2.774654  s :     2.774654
      pz      :     1.008691  p :     3.026713
      px      :     1.014939
      py      :     1.003082
      dz2     :     0.086027  d :     0.394160
      dxz     :     0.071022
      dyz     :     0.085649
      dx2y2   :     0.042360
      dxy     :     0.109103
      f0      :     0.006983  f :     0.040690
      f+1     :     0.004177
      f-1     :     0.008903
      f+2     :     0.006619
      f-2     :     0.004478
      f+3     :     0.003298
      f-3     :     0.006231
 16 C s       :     2.767428  s :     2.767428
      pz      :     1.005501  p :     3.029687
      px      :     1.012949
      py      :     1.011236
      dz2     :     0.090853  d :     0.404731
      dxz     :     0.052534
      dyz     :     0.112004
      dx2y2   :     0.096398
      dxy     :     0.052941
      f0      :     0.006220  f :     0.042022
      f+1     :     0.006761
      f-1     :     0.007382
      f+2     :     0.003650
      f-2     :     0.007943
      f+3     :     0.006221
      f-3     :     0.003844
 17 C s       :     2.760710  s :     2.760710
      pz      :     1.012677  p :     3.025531
      px      :     1.008223
      py      :     1.004631
      dz2     :     0.068604  d :     0.427709
      dxz     :     0.111099
      dyz     :     0.094393
      dx2y2   :     0.072091
      dxy     :     0.081522
      f0      :     0.009324  f :     0.046209
      f+1     :     0.004781
      f-1     :     0.006334
      f+2     :     0.009723
      f-2     :     0.004813
      f+3     :     0.003606
      f-3     :     0.007628
 18 C s       :     2.764007  s :     2.764007
      pz      :     1.020965  p :     3.013827
      px      :     0.991928
      py      :     1.000934
      dz2     :     0.119231  d :     0.437394
      dxz     :     0.077049
      dyz     :     0.099552
      dx2y2   :     0.087887
      dxy     :     0.053676
      f0      :     0.009656  f :     0.046745
      f+1     :     0.007136
      f-1     :     0.007816
      f+2     :     0.006519
      f-2     :     0.008448
      f+3     :     0.005333
      f-3     :     0.001836
 19 C s       :     2.781787  s :     2.781787
      pz      :     1.002179  p :     3.012904
      px      :     1.000205
      py      :     1.010520
      dz2     :     0.060619  d :     0.405777
      dxz     :     0.103086
      dyz     :     0.096982
      dx2y2   :     0.082187
      dxy     :     0.062903
      f0      :     0.007329  f :     0.041975
      f+1     :     0.002798
      f-1     :     0.009373
      f+2     :     0.005338
      f-2     :     0.006447
      f+3     :     0.005114
      f-3     :     0.005575
 20 H s       :     0.818150  s :     0.818150
      pz      :     0.017053  p :     0.060588
      px      :     0.026441
      py      :     0.017094
 21 H s       :     0.820509  s :     0.820509
      pz      :     0.012997  p :     0.058290
      px      :     0.024904
      py      :     0.020389
 22 H s       :     0.819696  s :     0.819696
      pz      :     0.025716  p :     0.064190
      px      :     0.016880
      py      :     0.021594
 23 H s       :     0.822729  s :     0.822729
      pz      :     0.012141  p :     0.058249
      px      :     0.033799
      py      :     0.012309
 24 H s       :     0.813293  s :     0.813293
      pz      :     0.022140  p :     0.064145
      px      :     0.027101
      py      :     0.014904
 25 H s       :     0.821111  s :     0.821111
      pz      :     0.013594  p :     0.049684
      px      :     0.019659
      py      :     0.016431
 26 H s       :     0.819211  s :     0.819211
      pz      :     0.009694  p :     0.048395
      px      :     0.028777
      py      :     0.009924
 27 H s       :     0.816199  s :     0.816199
      pz      :     0.013770  p :     0.058311
      px      :     0.016450
      py      :     0.028091
 28 H s       :     0.820371  s :     0.820371
      pz      :     0.013005  p :     0.048900
      px      :     0.025856
      py      :     0.010039
 29 H s       :     0.819291  s :     0.819291
      pz      :     0.020695  p :     0.055988
      px      :     0.021898
      py      :     0.013395
 30 C s       :     2.779861  s :     2.779861
      pz      :     1.003340  p :     3.034228
      px      :     1.033486
      py      :     0.997403
      dz2     :     0.058483  d :     0.377412
      dxz     :     0.087634
      dyz     :     0.092414
      dx2y2   :     0.084723
      dxy     :     0.054158
      f0      :     0.005593  f :     0.038054
      f+1     :     0.002141
      f-1     :     0.009827
      f+2     :     0.005397
      f-2     :     0.005478
      f+3     :     0.006671
      f-3     :     0.002947
 31 C s       :     2.781088  s :     2.781088
      pz      :     0.997459  p :     3.040078
      px      :     1.037060
      py      :     1.005559
      dz2     :     0.097253  d :     0.363624
      dxz     :     0.055519
      dyz     :     0.087453
      dx2y2   :     0.034620
      dxy     :     0.088779
      f0      :     0.005105  f :     0.036674
      f+1     :     0.006197
      f-1     :     0.008594
      f+2     :     0.005093
      f-2     :     0.004210
      f+3     :     0.001811
      f-3     :     0.005665
 32 C s       :     2.778242  s :     2.778242
      pz      :     0.993055  p :     3.028831
      px      :     1.030399
      py      :     1.005377
      dz2     :     0.073100  d :     0.375913
      dxz     :     0.078887
      dyz     :     0.089957
      dx2y2   :     0.061654
      dxy     :     0.072315
      f0      :     0.008346  f :     0.038259
      f+1     :     0.003414
      f-1     :     0.006650
      f+2     :     0.005485
      f-2     :     0.004542
      f+3     :     0.005390
      f-3     :     0.004433
 33 C s       :     2.759056  s :     2.759056
      pz      :     1.015015  p :     3.036097
      px      :     1.022332
      py      :     0.998750
      dz2     :     0.073364  d :     0.418010
      dxz     :     0.100791
      dyz     :     0.102430
      dx2y2   :     0.071096
      dxy     :     0.070329
      f0      :     0.010318  f :     0.044544
      f+1     :     0.003954
      f-1     :     0.007054
      f+2     :     0.006207
      f-2     :     0.006548
      f+3     :     0.006469
      f-3     :     0.003994
 34 C s       :     2.771685  s :     2.771685
      pz      :     1.020745  p :     3.025331
      px      :     1.004518
      py      :     1.000068
      dz2     :     0.120784  d :     0.415132
      dxz     :     0.064000
      dyz     :     0.095197
      dx2y2   :     0.032418
      dxy     :     0.102733
      f0      :     0.006956  f :     0.043760
      f+1     :     0.010402
      f-1     :     0.008496
      f+2     :     0.006906
      f-2     :     0.004336
      f+3     :     0.001438
      f-3     :     0.005226
 35 H s       :     0.816065  s :     0.816065
      pz      :     0.022203  p :     0.056240
      px      :     0.021898
      py      :     0.012139
 36 H s       :     0.825311  s :     0.825311
      pz      :     0.018608  p :     0.065083
      px      :     0.032706
      py      :     0.013768
 37 H s       :     0.817547  s :     0.817547
      pz      :     0.014050  p :     0.061324
      px      :     0.028366
      py      :     0.018909
 38 H s       :     0.826016  s :     0.826016
      pz      :     0.015432  p :     0.063819
      px      :     0.028609
      py      :     0.019778
 39 H s       :     0.820763  s :     0.820763
      pz      :     0.016699  p :     0.060120
      px      :     0.028664
      py      :     0.014757
 40 H s       :     0.824297  s :     0.824297
      pz      :     0.017919  p :     0.063694
      px      :     0.028936
      py      :     0.016840
 41 H s       :     0.817877  s :     0.817877
      pz      :     0.018384  p :     0.064800
      px      :     0.029985
      py      :     0.016431
 42 H s       :     0.823741  s :     0.823741
      pz      :     0.019451  p :     0.060386
      px      :     0.024473
      py      :     0.016462
 43 H s       :     0.820716  s :     0.820716
      pz      :     0.011001  p :     0.053703
      px      :     0.023305
      py      :     0.019397
 44 H s       :     0.812879  s :     0.812879
      pz      :     0.014014  p :     0.059198
      px      :     0.028612
      py      :     0.016572
 45 C s       :     2.767510  s :     2.767510
      pz      :     1.004841  p :     3.025464
      px      :     0.996036
      py      :     1.024588
      dz2     :     0.091126  d :     0.405006
      dxz     :     0.109704
      dyz     :     0.069036
      dx2y2   :     0.056961
      dxy     :     0.078181
      f0      :     0.006612  f :     0.041732
      f+1     :     0.009806
      f-1     :     0.005688
      f+2     :     0.004343
      f-2     :     0.006415
      f+3     :     0.004586
      f-3     :     0.004283
 46 C s       :     2.773434  s :     2.773434
      pz      :     1.011721  p :     3.038261
      px      :     0.993777
      py      :     1.032764
      dz2     :     0.088917  d :     0.378025
      dxz     :     0.093565
      dyz     :     0.068432
      dx2y2   :     0.060733
      dxy     :     0.066378
      f0      :     0.006882  f :     0.039109
      f+1     :     0.009221
      f-1     :     0.005828
      f+2     :     0.003696
      f-2     :     0.004562
      f+3     :     0.004534
      f-3     :     0.004387
 47 C s       :     2.781354  s :     2.781354
      pz      :     0.998662  p :     3.009935
      px      :     0.990414
      py      :     1.020858
      dz2     :     0.074807  d :     0.406361
      dxz     :     0.090421
      dyz     :     0.104293
      dx2y2   :     0.079802
      dxy     :     0.057038
      f0      :     0.008777  f :     0.040436
      f+1     :     0.006843
      f-1     :     0.003182
      f+2     :     0.006134
      f-2     :     0.005593
      f+3     :     0.003074
      f-3     :     0.006832
 48 C s       :     2.752908  s :     2.752908
      pz      :     1.024643  p :     3.028705
      px      :     0.998068
      py      :     1.005994
      dz2     :     0.118265  d :     0.435471
      dxz     :     0.104543
      dyz     :     0.067061
      dx2y2   :     0.034312
      dxy     :     0.111290
      f0      :     0.008142  f :     0.047541
      f+1     :     0.008403
      f-1     :     0.008341
      f+2     :     0.009579
      f-2     :     0.006384
      f+3     :     0.004716
      f-3     :     0.001976
 49 C s       :     2.756576  s :     2.756576
      pz      :     1.004226  p :     3.020174
      px      :     1.002998
      py      :     1.012950
      dz2     :     0.070206  d :     0.423919
      dxz     :     0.096117
      dyz     :     0.104281
      dx2y2   :     0.089972
      dxy     :     0.063342
      f0      :     0.008756  f :     0.045115
      f+1     :     0.009217
      f-1     :     0.002582
      f+2     :     0.006811
      f-2     :     0.005670
      f+3     :     0.003614
      f-3     :     0.008465
 50 H s       :     0.821860  s :     0.821860
      pz      :     0.017856  p :     0.055565
      px      :     0.018002
      py      :     0.019707
 51 H s       :     0.820825  s :     0.820825
      pz      :     0.014166  p :     0.062486
      px      :     0.016281
      py      :     0.032039
 52 H s       :     0.823642  s :     0.823642
      pz      :     0.021930  p :     0.061776
      px      :     0.018350
      py      :     0.021496
 53 H s       :     0.821378  s :     0.821378
      pz      :     0.014062  p :     0.064113
      px      :     0.016182
      py      :     0.033869
 54 H s       :     0.827970  s :     0.827970
      pz      :     0.019836  p :     0.050056
      px      :     0.010609
      py      :     0.019610
 55 H s       :     0.823731  s :     0.823731
      pz      :     0.017376  p :     0.059679
      px      :     0.013158
      py      :     0.029146
 56 H s       :     0.814240  s :     0.814240
      pz      :     0.011916  p :     0.054244
      px      :     0.015504
      py      :     0.026824
 57 H s       :     0.818436  s :     0.818436
      pz      :     0.012494  p :     0.058972
      px      :     0.022697
      py      :     0.023780
 58 H s       :     0.814216  s :     0.814216
      pz      :     0.016231  p :     0.057691
      px      :     0.013282
      py      :     0.028178
 59 H s       :     0.819824  s :     0.819824
      pz      :     0.023037  p :     0.060496
      px      :     0.012806
      py      :     0.024652
 60 C s       :     2.752315  s :     2.752315
      pz      :     1.016781  p :     3.025628
      px      :     0.988925
      py      :     1.019923
      dz2     :     0.103407  d :     0.426203
      dxz     :     0.102360
      dyz     :     0.080732
      dx2y2   :     0.038438
      dxy     :     0.101266
      f0      :     0.009047  f :     0.044791
      f+1     :     0.009202
      f-1     :     0.005522
      f+2     :     0.008323
      f-2     :     0.005289
      f+3     :     0.004284
      f-3     :     0.003125
 61 C s       :     2.749438  s :     2.749438
      pz      :     1.004332  p :     3.024577
      px      :     1.004220
      py      :     1.016025
      dz2     :     0.091943  d :     0.415749
      dxz     :     0.090727
      dyz     :     0.063213
      dx2y2   :     0.102093
      dxy     :     0.067773
      f0      :     0.004299  f :     0.044226
      f+1     :     0.009666
      f-1     :     0.005489
      f+2     :     0.005252
      f-2     :     0.007060
      f+3     :     0.004385
      f-3     :     0.008078
 62 C s       :     2.747435  s :     2.747435
      pz      :     1.008183  p :     3.029109
      px      :     1.004419
      py      :     1.016508
      dz2     :     0.100212  d :     0.415614
      dxz     :     0.093313
      dyz     :     0.075106
      dx2y2   :     0.040721
      dxy     :     0.106261
      f0      :     0.007310  f :     0.045937
      f+1     :     0.011196
      f-1     :     0.005388
      f+2     :     0.006868
      f-2     :     0.004978
      f+3     :     0.007212
      f-3     :     0.002986
 63 C s       :     2.763033  s :     2.763033
      pz      :     0.997882  p :     3.012428
      px      :     1.009395
      py      :     1.005151
      dz2     :     0.080672  d :     0.415838
      dxz     :     0.105661
      dyz     :     0.078358
      dx2y2   :     0.075955
      dxy     :     0.075192
      f0      :     0.008549  f :     0.045036
      f+1     :     0.007444
      f-1     :     0.004965
      f+2     :     0.006909
      f-2     :     0.005410
      f+3     :     0.004757
      f-3     :     0.007002
 64 C s       :     2.756191  s :     2.756191
      pz      :     1.002147  p :     3.014961
      px      :     1.008480
      py      :     1.004334
      dz2     :     0.075281  d :     0.438876
      dxz     :     0.100463
      dyz     :     0.109860
      dx2y2   :     0.069775
      dxy     :     0.083497
      f0      :     0.010143  f :     0.047459
      f+1     :     0.007203
      f-1     :     0.004875
      f+2     :     0.008333
      f-2     :     0.005791
      f+3     :     0.004586
      f-3     :     0.006528
 65 H s       :     0.822479  s :     0.822479
      pz      :     0.013235  p :     0.061230
      px      :     0.025016
      py      :     0.022979
 66 H s       :     0.812007  s :     0.812007
      pz      :     0.016490  p :     0.059722
      px      :     0.017205
      py      :     0.026027
 67 H s       :     0.817758  s :     0.817758
      pz      :     0.030286  p :     0.067403
      px      :     0.015738
      py      :     0.021379
 68 H s       :     0.817726  s :     0.817726
      pz      :     0.014731  p :     0.059854
      px      :     0.011926
      py      :     0.033198
 69 H s       :     0.820647  s :     0.820647
      pz      :     0.018962  p :     0.064468
      px      :     0.019274
      py      :     0.026232
 70 H s       :     0.814566  s :     0.814566
      pz      :     0.014108  p :     0.061913
      px      :     0.020438
      py      :     0.027367
 71 H s       :     0.817140  s :     0.817140
      pz      :     0.014274  p :     0.061518
      px      :     0.015578
      py      :     0.031666
 72 H s       :     0.812417  s :     0.812417
      pz      :     0.018149  p :     0.052675
      px      :     0.012929
      py      :     0.021596
 73 H s       :     0.821352  s :     0.821352
      pz      :     0.017192  p :     0.061557
      px      :     0.017027
      py      :     0.027338
 74 H s       :     0.820533  s :     0.820533
      pz      :     0.017055  p :     0.049555
      px      :     0.010750
      py      :     0.021750
 75 C s       :     2.786124  s :     2.786124
      pz      :     1.018845  p :     3.035758
      px      :     0.999813
      py      :     1.017101
      dz2     :     0.093236  d :     0.382984
      dxz     :     0.089045
      dyz     :     0.068666
      dx2y2   :     0.048530
      dxy     :     0.083508
      f0      :     0.007012  f :     0.039399
      f+1     :     0.009701
      f-1     :     0.006639
      f+2     :     0.003934
      f-2     :     0.003889
      f+3     :     0.005176
      f-3     :     0.003049
 76 C s       :     2.779835  s :     2.779835
      pz      :     1.010771  p :     3.035143
      px      :     0.994919
      py      :     1.029453
      dz2     :     0.088724  d :     0.397889
      dxz     :     0.105858
      dyz     :     0.081203
      dx2y2   :     0.045105
      dxy     :     0.076999
      f0      :     0.006365  f :     0.039122
      f+1     :     0.009538
      f-1     :     0.005419
      f+2     :     0.004566
      f-2     :     0.005763
      f+3     :     0.004871
      f-3     :     0.002601
 77 C s       :     2.785817  s :     2.785817
      pz      :     1.014069  p :     3.028915
      px      :     0.996680
      py      :     1.018166
      dz2     :     0.078948  d :     0.382516
      dxz     :     0.085052
      dyz     :     0.071232
      dx2y2   :     0.092336
      dxy     :     0.054948
      f0      :     0.006601  f :     0.038875
      f+1     :     0.007878
      f-1     :     0.004151
      f+2     :     0.005554
      f-2     :     0.004657
      f+3     :     0.003007
      f-3     :     0.007027
 78 C s       :     2.775927  s :     2.775927
      pz      :     1.006811  p :     3.033854
      px      :     0.997379
      py      :     1.029664
      dz2     :     0.115782  d :     0.398131
      dxz     :     0.092576
      dyz     :     0.055636
      dx2y2   :     0.050115
      dxy     :     0.084022
      f0      :     0.006399  f :     0.039876
      f+1     :     0.007002
      f-1     :     0.007647
      f+2     :     0.007525
      f-2     :     0.005251
      f+3     :     0.003414
      f-3     :     0.002637
 79 C s       :     2.791264  s :     2.791264
      pz      :     1.013498  p :     3.029885
      px      :     0.994500
      py      :     1.021887
      dz2     :     0.060944  d :     0.368711
      dxz     :     0.085552
      dyz     :     0.084073
      dx2y2   :     0.086822
      dxy     :     0.051320
      f0      :     0.007249  f :     0.037069
      f+1     :     0.007650
      f-1     :     0.002249
      f+2     :     0.006130
      f-2     :     0.003893
      f+3     :     0.003247
      f-3     :     0.006651
 80 H s       :     0.819264  s :     0.819264
      pz      :     0.013149  p :     0.057238
      px      :     0.015710
      py      :     0.028379
 81 H s       :     0.818971  s :     0.818971
      pz      :     0.014029  p :     0.057359
      px      :     0.016940
      py      :     0.026390
 82 H s       :     0.820209  s :     0.820209
      pz      :     0.014569  p :     0.057106
      px      :     0.018187
      py      :     0.024350
 83 H s       :     0.824992  s :     0.824992
      pz      :     0.016760  p :     0.062331
      px      :     0.017568
      py      :     0.028003
 84 H s       :     0.820063  s :     0.820063
      pz      :     0.011772  p :     0.055643
      px      :     0.011873
      py      :     0.031997
 85 H s       :     0.823070  s :     0.823070
      pz      :     0.026389  p :     0.061048
      px      :     0.013474
      py      :     0.021184
 86 H s       :     0.821120  s :     0.821120
      pz      :     0.011440  p :     0.055046
      px      :     0.023557
      py      :     0.020049
 87 H s       :     0.822800  s :     0.822800
      pz      :     0.014331  p :     0.064976
      px      :     0.017316
      py      :     0.033329
 88 H s       :     0.819732  s :     0.819732
      pz      :     0.013447  p :     0.052880
      px      :     0.010857
      py      :     0.028577
 89 H s       :     0.814351  s :     0.814351
      pz      :     0.021865  p :     0.064656
      px      :     0.015766
      py      :     0.027026


                      *****************************
                      * 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      6.1385     6.0000    -0.1385     3.8762     3.8762    -0.0000
  1 C      6.1772     6.0000    -0.1772     3.8746     3.8746    -0.0000
  2 C      6.1696     6.0000    -0.1696     3.8926     3.8926    -0.0000
  3 C      6.1763     6.0000    -0.1763     3.8707     3.8707    -0.0000
  4 C      6.1860     6.0000    -0.1860     3.8876     3.8876    -0.0000
  5 H      0.9321     1.0000     0.0679     0.9810     0.9810    -0.0000
  6 H      0.9085     1.0000     0.0915     0.9760     0.9760    -0.0000
  7 H      0.9205     1.0000     0.0795     0.9739     0.9739    -0.0000
  8 H      0.9062     1.0000     0.0938     0.9813     0.9813    -0.0000
  9 H      0.9083     1.0000     0.0917     0.9774     0.9774    -0.0000
 10 H      0.9132     1.0000     0.0868     0.9774     0.9774    -0.0000
 11 H      0.9242     1.0000     0.0758     0.9744     0.9744    -0.0000
 12 H      0.9048     1.0000     0.0952     0.9755     0.9755     0.0000
 13 H      0.9158     1.0000     0.0842     0.9692     0.9692     0.0000
 14 H      0.9151     1.0000     0.0849     0.9699     0.9699     0.0000
 15 C      6.1372     6.0000    -0.1372     3.8889     3.8889    -0.0000
 16 C      6.2054     6.0000    -0.2054     3.8899     3.8899    -0.0000
 17 C      6.1060     6.0000    -0.1060     3.8201     3.8201    -0.0000
 18 C      6.1728     6.0000    -0.1728     3.9173     3.9173     0.0000
 19 C      6.1518     6.0000    -0.1518     3.9144     3.9144    -0.0000
 20 H      0.9177     1.0000     0.0823     0.9817     0.9817    -0.0000
 21 H      0.9204     1.0000     0.0796     0.9763     0.9763     0.0000
 22 H      0.9187     1.0000     0.0813     0.9680     0.9680    -0.0000
 23 H      0.9151     1.0000     0.0849     0.9770     0.9770    -0.0000
 24 H      0.9746     1.0000     0.0254     1.0136     1.0136    -0.0000
 25 H      0.9074     1.0000     0.0926     0.9709     0.9709    -0.0000
 26 H      0.9174     1.0000     0.0826     0.9679     0.9679     0.0000
 27 H      0.9236     1.0000     0.0764     0.9798     0.9798    -0.0000
 28 H      0.9180     1.0000     0.0820     0.9774     0.9774    -0.0000
 29 H      0.9149     1.0000     0.0851     0.9750     0.9750    -0.0000
 30 C      6.1395     6.0000    -0.1395     3.8879     3.8879     0.0000
 31 C      6.1628     6.0000    -0.1628     3.8887     3.8887    -0.0000
 32 C      6.1509     6.0000    -0.1509     3.9084     3.9084     0.0000
 33 C      6.1642     6.0000    -0.1642     3.8815     3.8815     0.0000
 34 C      6.2002     6.0000    -0.2002     3.8778     3.8778    -0.0000
 35 H      0.9359     1.0000     0.0641     1.0023     1.0023     0.0000
 36 H      0.9029     1.0000     0.0971     0.9732     0.9732     0.0000
 37 H      0.9249     1.0000     0.0751     0.9805     0.9805    -0.0000
 38 H      0.8820     1.0000     0.1180     0.9605     0.9605     0.0000
 39 H      0.9034     1.0000     0.0966     0.9721     0.9721    -0.0000
 40 H      0.9312     1.0000     0.0688     0.9913     0.9913     0.0000
 41 H      0.9457     1.0000     0.0543     0.9772     0.9772     0.0000
 42 H      0.9036     1.0000     0.0964     0.9748     0.9748     0.0000
 43 H      0.9258     1.0000     0.0742     0.9737     0.9737     0.0000
 44 H      0.9251     1.0000     0.0749     0.9749     0.9749     0.0000
 45 C      6.1891     6.0000    -0.1891     3.9141     3.9141    -0.0000
 46 C      6.1318     6.0000    -0.1318     3.8556     3.8556    -0.0000
 47 C      6.1907     6.0000    -0.1907     3.8902     3.8902    -0.0000
 48 C      6.1550     6.0000    -0.1550     3.9136     3.9136     0.0000
 49 C      6.1333     6.0000    -0.1333     3.8977     3.8977     0.0000
 50 H      0.9188     1.0000     0.0812     0.9751     0.9751     0.0000
 51 H      0.9181     1.0000     0.0819     0.9737     0.9737    -0.0000
 52 H      0.9061     1.0000     0.0939     0.9746     0.9746    -0.0000
 53 H      0.9358     1.0000     0.0642     0.9862     0.9862    -0.0000
 54 H      0.9183     1.0000     0.0817     0.9701     0.9701    -0.0000
 55 H      0.9258     1.0000     0.0742     0.9763     0.9763    -0.0000
 56 H      0.9227     1.0000     0.0773     0.9720     0.9720    -0.0000
 57 H      0.9141     1.0000     0.0859     0.9754     0.9754     0.0000
 58 H      0.9271     1.0000     0.0729     0.9729     0.9729     0.0000
 59 H      0.9144     1.0000     0.0856     0.9749     0.9749     0.0000
 60 C      6.1441     6.0000    -0.1441     3.8767     3.8767     0.0000
 61 C      6.0732     6.0000    -0.0732     3.8721     3.8721     0.0000
 62 C      6.1513     6.0000    -0.1513     3.9307     3.9307     0.0000
 63 C      6.1521     6.0000    -0.1521     3.9146     3.9146    -0.0000
 64 C      6.1740     6.0000    -0.1740     3.9082     3.9082    -0.0000
 65 H      0.9444     1.0000     0.0556     0.9801     0.9801     0.0000
 66 H      0.9293     1.0000     0.0707     0.9839     0.9839     0.0000
 67 H      0.9245     1.0000     0.0755     0.9834     0.9834     0.0000
 68 H      1.0020     1.0000    -0.0020     1.0180     1.0180     0.0000
 69 H      0.9100     1.0000     0.0900     0.9741     0.9741     0.0000
 70 H      0.9281     1.0000     0.0719     0.9787     0.9787     0.0000
 71 H      0.9201     1.0000     0.0799     0.9805     0.9805     0.0000
 72 H      0.9187     1.0000     0.0813     0.9700     0.9700    -0.0000
 73 H      0.9061     1.0000     0.0939     0.9730     0.9730    -0.0000
 74 H      0.9340     1.0000     0.0660     0.9690     0.9690    -0.0000
 75 C      6.2080     6.0000    -0.2080     3.8924     3.8924    -0.0000
 76 C      6.2162     6.0000    -0.2162     3.8551     3.8551    -0.0000
 77 C      6.1223     6.0000    -0.1223     3.8615     3.8615    -0.0000
 78 C      6.1887     6.0000    -0.1887     3.9066     3.9066    -0.0000
 79 C      6.1182     6.0000    -0.1182     3.8746     3.8746    -0.0000
 80 H      0.8981     1.0000     0.1019     0.9701     0.9701    -0.0000
 81 H      0.9235     1.0000     0.0765     0.9749     0.9749    -0.0000
 82 H      0.9337     1.0000     0.0663     0.9740     0.9740     0.0000
 83 H      0.9132     1.0000     0.0868     0.9751     0.9751    -0.0000
 84 H      0.9151     1.0000     0.0849     0.9685     0.9685    -0.0000
 85 H      0.9001     1.0000     0.0999     0.9738     0.9738    -0.0000
 86 H      0.9192     1.0000     0.0808     0.9802     0.9802     0.0000
 87 H      0.9106     1.0000     0.0894     0.9740     0.9740     0.0000
 88 H      0.9100     1.0000     0.0900     0.9757     0.9757    -0.0000
 89 H      0.9149     1.0000     0.0851     0.9819     0.9819    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9577 B(  0-C ,  4-C ) :   0.9761 B(  0-C ,  5-H ) :   0.9860 
B(  0-C ,  6-H ) :   0.9870 B(  1-C ,  2-C ) :   0.9606 B(  1-C ,  7-H ) :   0.9976 
B(  1-C ,  8-H ) :   0.9913 B(  2-C ,  3-C ) :   0.9681 B(  2-C ,  9-H ) :   0.9998 
B(  2-C , 10-H ) :   0.9855 B(  3-C ,  4-C ) :   0.9569 B(  3-C , 11-H ) :   0.9989 
B(  3-C , 12-H ) :   0.9863 B(  4-C , 13-H ) :   0.9948 B(  4-C , 14-H ) :   0.9862 
B( 15-C , 16-C ) :   0.9591 B( 15-C , 19-C ) :   0.9833 B( 15-C , 20-H ) :   0.9920 
B( 15-C , 21-H ) :   0.9908 B( 16-C , 17-C ) :   0.9530 B( 16-C , 22-H ) :   0.9954 
B( 16-C , 23-H ) :   0.9949 B( 17-C , 18-C ) :   0.9560 B( 17-C , 24-H ) :   1.0023 
B( 17-C , 25-H ) :   0.9779 B( 18-C , 19-C ) :   0.9847 B( 18-C , 26-H ) :   0.9961 
B( 18-C , 27-H ) :   0.9899 B( 19-C , 28-H ) :   0.9915 B( 19-C , 29-H ) :   0.9879 
B( 30-C , 31-C ) :   0.9618 B( 30-C , 34-C ) :   0.9658 B( 30-C , 35-H ) :   0.9988 
B( 30-C , 36-H ) :   0.9949 B( 31-C , 32-C ) :   0.9735 B( 31-C , 37-H ) :   0.9917 
B( 31-C , 38-H ) :   0.9770 B( 32-C , 33-C ) :   0.9661 B( 32-C , 39-H ) :   0.9886 
B( 32-C , 40-H ) :   0.9998 B( 33-C , 34-C ) :   0.9610 B( 33-C , 41-H ) :   1.0094 
B( 33-C , 42-H ) :   0.9870 B( 34-C , 43-H ) :   0.9877 B( 34-C , 44-H ) :   0.9941 
B( 45-C , 46-C ) :   0.9688 B( 45-C , 49-C ) :   0.9743 B( 45-C , 50-H ) :   0.9906 
B( 45-C , 51-H ) :   0.9947 B( 46-C , 47-C ) :   0.9531 B( 46-C , 52-H ) :   0.9864 
B( 46-C , 53-H ) :   0.9945 B( 47-C , 48-C ) :   0.9750 B( 47-C , 54-H ) :   0.9945 
B( 47-C , 55-H ) :   0.9990 B( 48-C , 49-C ) :   0.9841 B( 48-C , 56-H ) :   0.9937 
B( 48-C , 57-H ) :   0.9865 B( 49-C , 58-H ) :   0.9964 B( 49-C , 59-H ) :   0.9866 
B( 60-C , 61-C ) :   0.9519 B( 60-C , 64-C ) :   0.9631 B( 60-C , 65-H ) :   0.9949 
B( 60-C , 66-H ) :   0.9997 B( 61-C , 62-C ) :   0.9699 B( 61-C , 67-H ) :   0.9966 
B( 61-C , 68-H ) :   1.0021 B( 62-C , 63-C ) :   0.9897 B( 62-C , 69-H ) :   0.9871 
B( 62-C , 70-H ) :   1.0009 B( 63-C , 64-C ) :   0.9784 B( 63-C , 71-H ) :   0.9887 
B( 63-C , 72-H ) :   0.9931 B( 64-C , 73-H ) :   0.9884 B( 64-C , 74-H ) :   1.0012 
B( 75-C , 76-C ) :   0.9666 B( 75-C , 79-C ) :   0.9655 B( 75-C , 80-H ) :   0.9896 
B( 75-C , 81-H ) :   0.9883 B( 76-C , 77-C ) :   0.9602 B( 76-C , 82-H ) :   0.9885 
B( 76-C , 83-H ) :   0.9919 B( 77-C , 78-C ) :   0.9669 B( 77-C , 84-H ) :   0.9962 
B( 77-C , 85-H ) :   0.9808 B( 78-C , 79-C ) :   0.9780 B( 78-C , 86-H ) :   0.9994 
B( 78-C , 87-H ) :   0.9907 B( 79-C , 88-H ) :   0.9824 B( 79-C , 89-H ) :   0.9926 


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

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

Total time                  ....     244.998 sec
Sum of individual times     ....     240.962 sec  ( 98.4%)

Fock matrix formation       ....     226.119 sec  ( 92.3%)
  Split-RI-J                ....      21.136 sec  (  9.3% of F)
  Chain of spheres X        ....     204.032 sec  ( 90.2% of F)
Diagonalization             ....       2.082 sec  (  0.8%)
Density matrix formation    ....       0.366 sec  (  0.1%)
Population analysis         ....       0.557 sec  (  0.2%)
Initial guess               ....       2.007 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.743 sec  (  0.7%)
SOSCF solution              ....       2.146 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 295.6 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.129 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.898 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 (    1.993 sec)
  Aux angular momentum 1               ... done (    2.783 sec)
  Aux angular momentum 2               ... done (    2.938 sec)
  Aux angular momentum 3               ... done (    1.932 sec)
  Aux angular momentum 4               ... done (    0.819 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    11.244 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.786 sec

IA-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     5.800 sec

  Phase 2 completed in     7.498 sec
RI-Integral transformation completed in    18.750 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 =  1233.409 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.072596756 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                  ...    24043
Total number of batches                      ...      415
Average number of points per batch           ...       57
Average number of grid points per atom       ...      267

Memory available               ... 4104.3 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6381e-01 (   9.2 sec)
     CP-SCF ITERATION   1:   3.4841e-02 (   9.3 sec)
     CP-SCF ITERATION   2:   7.8390e-03 (   9.4 sec)
     CP-SCF ITERATION   3:   1.6013e-03 (   9.5 sec)
     CP-SCF ITERATION   4:   4.8057e-04 (   9.5 sec)
     CP-SCF ITERATION   5:   1.0458e-04 (   9.4 sec)
     CP-SCF ITERATION   6:   3.6004e-05 (   9.6 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

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

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

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

Starting the three-index derivative integrals:

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

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

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

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


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

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

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

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

Total number of grid points                  ...   402021
Total number of batches                      ...     6325
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4467
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 :   -0.146358
   1 C :   -0.184197
   2 C :   -0.177521
   3 C :   -0.183789
   4 C :   -0.194200
   5 H :    0.071731
   6 H :    0.095491
   7 H :    0.083312
   8 H :    0.097392
   9 H :    0.095629
  10 H :    0.090454
  11 H :    0.079689
  12 H :    0.098817
  13 H :    0.088360
  14 H :    0.088821
  15 C :   -0.145002
  16 C :   -0.213691
  17 C :   -0.112632
  18 C :   -0.180913
  19 C :   -0.159721
  20 H :    0.086154
  21 H :    0.083432
  22 H :    0.085344
  23 H :    0.088828
  24 H :    0.028962
  25 H :    0.096438
  26 H :    0.086481
  27 H :    0.080351
  28 H :    0.085898
  29 H :    0.088950
  30 C :   -0.148190
  31 C :   -0.170547
  32 C :   -0.159442
  33 C :   -0.172235
  34 C :   -0.207638
  35 H :    0.068074
  36 H :    0.101117
  37 H :    0.078973
  38 H :    0.122293
  39 H :    0.100650
  40 H :    0.072910
  41 H :    0.058210
  42 H :    0.100388
  43 H :    0.078603
  44 H :    0.079069
  45 C :   -0.196770
  46 C :   -0.138930
  47 C :   -0.198974
  48 C :   -0.162760
  49 C :   -0.141130
  50 H :    0.085004
  51 H :    0.085750
  52 H :    0.098012
  53 H :    0.067315
  54 H :    0.085619
  55 H :    0.078044
  56 H :    0.081236
  57 H :    0.089724
  58 H :    0.076960
  59 H :    0.089371
  60 C :   -0.152224
  61 C :   -0.080551
  62 C :   -0.159304
  63 C :   -0.160090
  64 C :   -0.181963
  65 H :    0.059598
  66 H :    0.075090
  67 H :    0.079717
  68 H :    0.001293
  69 H :    0.093966
  70 H :    0.075812
  71 H :    0.083902
  72 H :    0.085348
  73 H :    0.097721
  74 H :    0.069900
  75 C :   -0.214910
  76 C :   -0.224256
  77 C :   -0.131397
  78 C :   -0.196013
  79 C :   -0.127080
  80 H :    0.106033
  81 H :    0.080257
  82 H :    0.070503
  83 H :    0.090888
  84 H :    0.088927
  85 H :    0.104205
  86 H :    0.084699
  87 H :    0.093331
  88 H :    0.094108
  89 H :    0.089276
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.252877
   1 C :   -0.241302
   2 C :   -0.223666
   3 C :   -0.237226
   4 C :   -0.258933
   5 H :    0.132023
   6 H :    0.125581
   7 H :    0.132685
   8 H :    0.110441
   9 H :    0.110249
  10 H :    0.121010
  11 H :    0.125363
  12 H :    0.109542
  13 H :    0.127386
  14 H :    0.120795
  15 C :   -0.239679
  16 C :   -0.247369
  17 C :   -0.263248
  18 C :   -0.265005
  19 C :   -0.246132
  20 H :    0.123003
  21 H :    0.122916
  22 H :    0.117759
  23 H :    0.120747
  24 H :    0.123988
  25 H :    0.130965
  26 H :    0.133996
  27 H :    0.127130
  28 H :    0.132475
  29 H :    0.126459
  30 C :   -0.233152
  31 C :   -0.225127
  32 C :   -0.224962
  33 C :   -0.260594
  34 C :   -0.259154
  35 H :    0.129443
  36 H :    0.111374
  37 H :    0.122799
  38 H :    0.112079
  39 H :    0.120894
  40 H :    0.113742
  41 H :    0.118672
  42 H :    0.117645
  43 H :    0.127319
  44 H :    0.129556
  45 C :   -0.243165
  46 C :   -0.232343
  47 C :   -0.242112
  48 C :   -0.267343
  49 C :   -0.248919
  50 H :    0.124273
  51 H :    0.118350
  52 H :    0.116442
  53 H :    0.116050
  54 H :    0.123718
  55 H :    0.118253
  56 H :    0.133023
  57 H :    0.124259
  58 H :    0.129619
  59 H :    0.121327
  60 C :   -0.252105
  61 C :   -0.237113
  62 C :   -0.241032
  63 C :   -0.239800
  64 C :   -0.260570
  65 H :    0.117848
  66 H :    0.129832
  67 H :    0.116470
  68 H :    0.123994
  69 H :    0.116585
  70 H :    0.125004
  71 H :    0.123020
  72 H :    0.136450
  73 H :    0.118820
  74 H :    0.131366
  75 C :   -0.247878
  76 C :   -0.255446
  77 C :   -0.239793
  78 C :   -0.250977
  79 C :   -0.230755
  80 H :    0.125354
  81 H :    0.125405
  82 H :    0.124414
  83 H :    0.114465
  84 H :    0.125938
  85 H :    0.117802
  86 H :    0.125574
  87 H :    0.114004
  88 H :    0.129300
  89 H :    0.122780

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.784312  s :     2.784312
      pz      :     1.007348  p :     2.997582
      px      :     0.998770
      py      :     0.991465
      dz2     :     0.075004  d :     0.424971
      dxz     :     0.080732
      dyz     :     0.104897
      dx2y2   :     0.057820
      dxy     :     0.106518
      f0      :     0.007521  f :     0.046012
      f+1     :     0.004410
      f-1     :     0.007849
      f+2     :     0.006926
      f-2     :     0.007070
      f+3     :     0.005269
      f-3     :     0.006968
  1 C s       :     2.779351  s :     2.779351
      pz      :     1.003162  p :     3.009480
      px      :     1.018945
      py      :     0.987374
      dz2     :     0.069147  d :     0.408796
      dxz     :     0.073024
      dyz     :     0.092823
      dx2y2   :     0.104248
      dxy     :     0.069553
      f0      :     0.004107  f :     0.043674
      f+1     :     0.005240
      f-1     :     0.007814
      f+2     :     0.005849
      f-2     :     0.007693
      f+3     :     0.007931
      f-3     :     0.005042
  2 C s       :     2.788027  s :     2.788027
      pz      :     0.993324  p :     3.004518
      px      :     1.017520
      py      :     0.993674
      dz2     :     0.071870  d :     0.389265
      dxz     :     0.077551
      dyz     :     0.098084
      dx2y2   :     0.044219
      dxy     :     0.097541
      f0      :     0.007962  f :     0.041856
      f+1     :     0.003495
      f-1     :     0.007118
      f+2     :     0.006677
      f-2     :     0.006957
      f+3     :     0.004055
      f-3     :     0.005591
  3 C s       :     2.784631  s :     2.784631
      pz      :     1.003074  p :     3.005500
      px      :     1.007493
      py      :     0.994933
      dz2     :     0.100682  d :     0.403707
      dxz     :     0.060727
      dyz     :     0.076669
      dx2y2   :     0.083044
      dxy     :     0.082585
      f0      :     0.005928  f :     0.043387
      f+1     :     0.006589
      f-1     :     0.006266
      f+2     :     0.007176
      f-2     :     0.004100
      f+3     :     0.005925
      f-3     :     0.007404
  4 C s       :     2.783925  s :     2.783925
      pz      :     0.999489  p :     2.996127
      px      :     1.000630
      py      :     0.996008
      dz2     :     0.086583  d :     0.432706
      dxz     :     0.053058
      dyz     :     0.113048
      dx2y2   :     0.109252
      dxy     :     0.070765
      f0      :     0.005423  f :     0.046175
      f+1     :     0.005821
      f-1     :     0.008277
      f+2     :     0.007265
      f-2     :     0.005552
      f+3     :     0.008759
      f-3     :     0.005078
  5 H s       :     0.813521  s :     0.813521
      pz      :     0.012387  p :     0.054456
      px      :     0.026025
      py      :     0.016044
  6 H s       :     0.812462  s :     0.812462
      pz      :     0.022275  p :     0.061956
      px      :     0.019222
      py      :     0.020459
  7 H s       :     0.803609  s :     0.803609
      pz      :     0.027368  p :     0.063706
      px      :     0.020586
      py      :     0.015752
  8 H s       :     0.818153  s :     0.818153
      pz      :     0.018516  p :     0.071406
      px      :     0.038445
      py      :     0.014446
  9 H s       :     0.816623  s :     0.816623
      pz      :     0.021821  p :     0.073128
      px      :     0.027045
      py      :     0.024262
 10 H s       :     0.815343  s :     0.815343
      pz      :     0.017899  p :     0.063647
      px      :     0.026371
      py      :     0.019377
 11 H s       :     0.813543  s :     0.813543
      pz      :     0.012601  p :     0.061093
      px      :     0.032746
      py      :     0.015746
 12 H s       :     0.819223  s :     0.819223
      pz      :     0.035781  p :     0.071234
      px      :     0.019235
      py      :     0.016219
 13 H s       :     0.813977  s :     0.813977
      pz      :     0.013308  p :     0.058637
      px      :     0.032918
      py      :     0.012411
 14 H s       :     0.819460  s :     0.819460
      pz      :     0.027884  p :     0.059745
      px      :     0.012893
      py      :     0.018968
 15 C s       :     2.772924  s :     2.772924
      pz      :     0.999150  p :     3.000607
      px      :     1.007293
      py      :     0.994165
      dz2     :     0.091005  d :     0.419657
      dxz     :     0.076149
      dyz     :     0.090526
      dx2y2   :     0.048083
      dxy     :     0.113894
      f0      :     0.007841  f :     0.046490
      f+1     :     0.005051
      f-1     :     0.009653
      f+2     :     0.007334
      f-2     :     0.005384
      f+3     :     0.004128
      f-3     :     0.007099
 16 C s       :     2.765684  s :     2.765684
      pz      :     0.996354  p :     3.003525
      px      :     1.005291
      py      :     1.001880
      dz2     :     0.096095  d :     0.430290
      dxz     :     0.058176
      dyz     :     0.116242
      dx2y2   :     0.101280
      dxy     :     0.058498
      f0      :     0.007063  f :     0.047869
      f+1     :     0.007664
      f-1     :     0.008291
      f+2     :     0.004441
      f-2     :     0.008650
      f+3     :     0.007146
      f-3     :     0.004614
 17 C s       :     2.758921  s :     2.758921
      pz      :     1.003623  p :     2.999238
      px      :     1.000237
      py      :     0.995379
      dz2     :     0.073917  d :     0.452922
      dxz     :     0.116038
      dyz     :     0.099087
      dx2y2   :     0.077328
      dxy     :     0.086552
      f0      :     0.010074  f :     0.052167
      f+1     :     0.005703
      f-1     :     0.007186
      f+2     :     0.010520
      f-2     :     0.005814
      f+3     :     0.004506
      f-3     :     0.008363
 18 C s       :     2.762207  s :     2.762207
      pz      :     1.010747  p :     2.988048
      px      :     0.984709
      py      :     0.992592
      dz2     :     0.123231  d :     0.462034
      dxz     :     0.082037
      dyz     :     0.104734
      dx2y2   :     0.092849
      dxy     :     0.059182
      f0      :     0.010414  f :     0.052716
      f+1     :     0.008018
      f-1     :     0.008892
      f+2     :     0.007436
      f-2     :     0.009240
      f+3     :     0.006149
      f-3     :     0.002567
 19 C s       :     2.780047  s :     2.780047
      pz      :     0.993606  p :     2.987460
      px      :     0.993143
      py      :     1.000711
      dz2     :     0.065722  d :     0.430826
      dxz     :     0.107687
      dyz     :     0.102281
      dx2y2   :     0.087164
      dxy     :     0.067973
      f0      :     0.008046  f :     0.047799
      f+1     :     0.003535
      f-1     :     0.010250
      f+2     :     0.006448
      f-2     :     0.007320
      f+3     :     0.005899
      f-3     :     0.006301
 20 H s       :     0.810867  s :     0.810867
      pz      :     0.018681  p :     0.066130
      px      :     0.028608
      py      :     0.018840
 21 H s       :     0.813171  s :     0.813171
      pz      :     0.014372  p :     0.063913
      px      :     0.027130
      py      :     0.022411
 22 H s       :     0.812295  s :     0.812295
      pz      :     0.028006  p :     0.069946
      px      :     0.018398
      py      :     0.023542
 23 H s       :     0.815362  s :     0.815362
      pz      :     0.013529  p :     0.063891
      px      :     0.036681
      py      :     0.013681
 24 H s       :     0.805960  s :     0.805960
      pz      :     0.024288  p :     0.070051
      px      :     0.029417
      py      :     0.016346
 25 H s       :     0.813820  s :     0.813820
      pz      :     0.015296  p :     0.055215
      px      :     0.021633
      py      :     0.018287
 26 H s       :     0.811953  s :     0.811953
      pz      :     0.011138  p :     0.054051
      px      :     0.031563
      py      :     0.011350
 27 H s       :     0.808922  s :     0.808922
      pz      :     0.015237  p :     0.063948
      px      :     0.018029
      py      :     0.030682
 28 H s       :     0.813099  s :     0.813099
      pz      :     0.014706  p :     0.054425
      px      :     0.028281
      py      :     0.011438
 29 H s       :     0.811995  s :     0.811995
      pz      :     0.022766  p :     0.061546
      px      :     0.023884
      py      :     0.014895
 30 C s       :     2.778208  s :     2.778208
      pz      :     0.994473  p :     3.007475
      px      :     1.025797
      py      :     0.987205
      dz2     :     0.063596  d :     0.403673
      dxz     :     0.092809
      dyz     :     0.098011
      dx2y2   :     0.089974
      dxy     :     0.059282
      f0      :     0.006316  f :     0.043796
      f+1     :     0.002877
      f-1     :     0.010588
      f+2     :     0.006631
      f-2     :     0.006269
      f+3     :     0.007385
      f-3     :     0.003729
 31 C s       :     2.779451  s :     2.779451
      pz      :     0.987447  p :     3.013130
      px      :     1.029233
      py      :     0.996451
      dz2     :     0.102345  d :     0.390197
      dxz     :     0.060694
      dyz     :     0.092443
      dx2y2   :     0.040756
      dxy     :     0.093959
      f0      :     0.006146  f :     0.042348
      f+1     :     0.006895
      f-1     :     0.009416
      f+2     :     0.005828
      f-2     :     0.004964
      f+3     :     0.002549
      f-3     :     0.006550
 32 C s       :     2.776613  s :     2.776613
      pz      :     0.983796  p :     3.002316
      px      :     1.022755
      py      :     0.995766
      dz2     :     0.078923  d :     0.402073
      dxz     :     0.083948
      dyz     :     0.094249
      dx2y2   :     0.067698
      dxy     :     0.077256
      f0      :     0.009310  f :     0.043960
      f+1     :     0.004151
      f-1     :     0.007519
      f+2     :     0.006251
      f-2     :     0.005227
      f+3     :     0.006103
      f-3     :     0.005399
 33 C s       :     2.757293  s :     2.757293
      pz      :     1.005495  p :     3.009215
      px      :     1.014880
      py      :     0.988840
      dz2     :     0.079047  d :     0.443637
      dxz     :     0.105374
      dyz     :     0.106883
      dx2y2   :     0.077007
      dxy     :     0.075326
      f0      :     0.011176  f :     0.050449
      f+1     :     0.004724
      f-1     :     0.008090
      f+2     :     0.007051
      f-2     :     0.007275
      f+3     :     0.007189
      f-3     :     0.004944
 34 C s       :     2.769967  s :     2.769967
      pz      :     1.010380  p :     2.998747
      px      :     0.997312
      py      :     0.991054
      dz2     :     0.125200  d :     0.440797
      dxz     :     0.068852
      dyz     :     0.100616
      dx2y2   :     0.038630
      dxy     :     0.107498
      f0      :     0.007864  f :     0.049643
      f+1     :     0.011093
      f-1     :     0.009611
      f+2     :     0.007667
      f-2     :     0.005105
      f+3     :     0.002191
      f-3     :     0.006112
 35 H s       :     0.808624  s :     0.808624
      pz      :     0.024435  p :     0.061933
      px      :     0.023903
      py      :     0.013596
 36 H s       :     0.817869  s :     0.817869
      pz      :     0.020295  p :     0.070756
      px      :     0.035285
      py      :     0.015176
 37 H s       :     0.810080  s :     0.810080
      pz      :     0.015486  p :     0.067121
      px      :     0.030783
      py      :     0.020852
 38 H s       :     0.818565  s :     0.818565
      pz      :     0.016961  p :     0.069357
      px      :     0.030845
      py      :     0.021551
 39 H s       :     0.813349  s :     0.813349
      pz      :     0.018410  p :     0.065757
      px      :     0.031005
      py      :     0.016342
 40 H s       :     0.816777  s :     0.816777
      pz      :     0.019674  p :     0.069480
      px      :     0.031338
      py      :     0.018469
 41 H s       :     0.810489  s :     0.810489
      pz      :     0.020179  p :     0.070838
      px      :     0.032678
      py      :     0.017981
 42 H s       :     0.816398  s :     0.816398
      pz      :     0.021307  p :     0.065957
      px      :     0.026516
      py      :     0.018134
 43 H s       :     0.813198  s :     0.813198
      pz      :     0.012431  p :     0.059483
      px      :     0.025538
      py      :     0.021514
 44 H s       :     0.805443  s :     0.805443
      pz      :     0.015409  p :     0.065001
      px      :     0.031190
      py      :     0.018401
 45 C s       :     2.765775  s :     2.765775
      pz      :     0.995255  p :     2.999499
      px      :     0.986975
      py      :     1.017269
      dz2     :     0.096510  d :     0.430326
      dxz     :     0.113794
      dyz     :     0.074097
      dx2y2   :     0.062884
      dxy     :     0.083041
      f0      :     0.007704  f :     0.047564
      f+1     :     0.010569
      f-1     :     0.006529
      f+2     :     0.005132
      f-2     :     0.007124
      f+3     :     0.005487
      f-3     :     0.005020
 46 C s       :     2.771756  s :     2.771756
      pz      :     1.002153  p :     3.011682
      px      :     0.984569
      py      :     1.024960
      dz2     :     0.094497  d :     0.404049
      dxz     :     0.097869
      dyz     :     0.073546
      dx2y2   :     0.066724
      dxy     :     0.071412
      f0      :     0.007918  f :     0.044856
      f+1     :     0.009990
      f-1     :     0.006717
      f+2     :     0.004434
      f-2     :     0.005258
      f+3     :     0.005430
      f-3     :     0.005110
 47 C s       :     2.779573  s :     2.779573
      pz      :     0.990212  p :     2.984591
      px      :     0.980631
      py      :     1.013749
      dz2     :     0.079893  d :     0.431715
      dxz     :     0.095516
      dyz     :     0.109002
      dx2y2   :     0.085260
      dxy     :     0.062043
      f0      :     0.009483  f :     0.046234
      f+1     :     0.007859
      f-1     :     0.003986
      f+2     :     0.007172
      f-2     :     0.006322
      f+3     :     0.003916
      f-3     :     0.007494
 48 C s       :     2.751128  s :     2.751128
      pz      :     1.014153  p :     3.002367
      px      :     0.989319
      py      :     0.998894
      dz2     :     0.122367  d :     0.460289
      dxz     :     0.110066
      dyz     :     0.071766
      dx2y2   :     0.040217
      dxy     :     0.115874
      f0      :     0.008945  f :     0.053559
      f+1     :     0.009679
      f-1     :     0.009019
      f+2     :     0.010383
      f-2     :     0.007237
      f+3     :     0.005541
      f-3     :     0.002756
 49 C s       :     2.754778  s :     2.754778
      pz      :     0.995546  p :     2.994210
      px      :     0.992903
      py      :     1.005761
      dz2     :     0.075176  d :     0.448877
      dxz     :     0.101315
      dyz     :     0.109009
      dx2y2   :     0.095243
      dxy     :     0.068134
      f0      :     0.009464  f :     0.051054
      f+1     :     0.010153
      f-1     :     0.003358
      f+2     :     0.008011
      f-2     :     0.006437
      f+3     :     0.004479
      f-3     :     0.009154
 50 H s       :     0.814553  s :     0.814553
      pz      :     0.019736  p :     0.061174
      px      :     0.019904
      py      :     0.021534
 51 H s       :     0.813483  s :     0.813483
      pz      :     0.015599  p :     0.068167
      px      :     0.017880
      py      :     0.034688
 52 H s       :     0.816288  s :     0.816288
      pz      :     0.023902  p :     0.067270
      px      :     0.020080
      py      :     0.023288
 53 H s       :     0.814024  s :     0.814024
      pz      :     0.015507  p :     0.069926
      px      :     0.017796
      py      :     0.036623
 54 H s       :     0.820555  s :     0.820555
      pz      :     0.022065  p :     0.055727
      px      :     0.012077
      py      :     0.021585
 55 H s       :     0.816291  s :     0.816291
      pz      :     0.019194  p :     0.065456
      px      :     0.014587
      py      :     0.031675
 56 H s       :     0.807041  s :     0.807041
      pz      :     0.013344  p :     0.059936
      px      :     0.017325
      py      :     0.029267
 57 H s       :     0.811227  s :     0.811227
      pz      :     0.013885  p :     0.064514
      px      :     0.024860
      py      :     0.025770
 58 H s       :     0.806948  s :     0.806948
      pz      :     0.018007  p :     0.063433
      px      :     0.014736
      py      :     0.030690
 59 H s       :     0.812582  s :     0.812582
      pz      :     0.025167  p :     0.066091
      px      :     0.014206
      py      :     0.026718
 60 C s       :     2.750553  s :     2.750553
      pz      :     1.006865  p :     2.999091
      px      :     0.980187
      py      :     1.012039
      dz2     :     0.108024  d :     0.451680
      dxz     :     0.107425
      dyz     :     0.085623
      dx2y2   :     0.044393
      dxy     :     0.106215
      f0      :     0.009923  f :     0.050781
      f+1     :     0.010203
      f-1     :     0.006335
      f+2     :     0.009081
      f-2     :     0.006236
      f+3     :     0.005061
      f-3     :     0.003942
 61 C s       :     2.747693  s :     2.747693
      pz      :     0.995835  p :     2.997911
      px      :     0.994066
      py      :     1.008010
      dz2     :     0.096610  d :     0.441358
      dxz     :     0.096082
      dyz     :     0.068900
      dx2y2   :     0.106895
      dxy     :     0.072870
      f0      :     0.005146  f :     0.050151
      f+1     :     0.010436
      f-1     :     0.006266
      f+2     :     0.006337
      f-2     :     0.007855
      f+3     :     0.005176
      f-3     :     0.008935
 62 C s       :     2.745687  s :     2.745687
      pz      :     0.998408  p :     3.002627
      px      :     0.995383
      py      :     1.008836
      dz2     :     0.105015  d :     0.440861
      dxz     :     0.098259
      dyz     :     0.079998
      dx2y2   :     0.046478
      dxy     :     0.111110
      f0      :     0.008277  f :     0.051857
      f+1     :     0.012019
      f-1     :     0.006216
      f+2     :     0.007606
      f-2     :     0.005897
      f+3     :     0.008048
      f-3     :     0.003794
 63 C s       :     2.761301  s :     2.761301
      pz      :     0.988960  p :     2.986757
      px      :     0.999867
      py      :     0.997930
      dz2     :     0.086154  d :     0.440832
      dxz     :     0.109584
      dyz     :     0.083436
      dx2y2   :     0.081728
      dxy     :     0.079929
      f0      :     0.009438  f :     0.050909
      f+1     :     0.008363
      f-1     :     0.005821
      f+2     :     0.007696
      f-2     :     0.006086
      f+3     :     0.005745
      f-3     :     0.007760
 64 C s       :     2.754389  s :     2.754389
      pz      :     0.993184  p :     2.989052
      px      :     0.998610
      py      :     0.997259
      dz2     :     0.080774  d :     0.463680
      dxz     :     0.104858
      dyz     :     0.114508
      dx2y2   :     0.075458
      dxy     :     0.088082
      f0      :     0.010980  f :     0.053449
      f+1     :     0.008186
      f-1     :     0.005735
      f+2     :     0.009159
      f-2     :     0.006587
      f+3     :     0.005561
      f-3     :     0.007241
 65 H s       :     0.815138  s :     0.815138
      pz      :     0.014648  p :     0.067014
      px      :     0.027375
      py      :     0.024990
 66 H s       :     0.804599  s :     0.804599
      pz      :     0.018218  p :     0.065569
      px      :     0.019018
      py      :     0.028334
 67 H s       :     0.810401  s :     0.810401
      pz      :     0.032955  p :     0.073130
      px      :     0.017142
      py      :     0.023033
 68 H s       :     0.810229  s :     0.810229
      pz      :     0.016322  p :     0.065777
      px      :     0.013394
      py      :     0.036061
 69 H s       :     0.813420  s :     0.813420
      pz      :     0.020665  p :     0.069995
      px      :     0.021007
      py      :     0.028324
 70 H s       :     0.807332  s :     0.807332
      pz      :     0.015508  p :     0.067664
      px      :     0.022451
      py      :     0.029705
 71 H s       :     0.809883  s :     0.809883
      pz      :     0.015728  p :     0.067097
      px      :     0.017085
      py      :     0.034284
 72 H s       :     0.805214  s :     0.805214
      pz      :     0.020117  p :     0.058336
      px      :     0.014502
      py      :     0.023717
 73 H s       :     0.814093  s :     0.814093
      pz      :     0.018861  p :     0.067087
      px      :     0.018693
      py      :     0.029533
 74 H s       :     0.813207  s :     0.813207
      pz      :     0.019167  p :     0.055428
      px      :     0.012275
      py      :     0.023986
 75 C s       :     2.784477  s :     2.784477
      pz      :     1.008906  p :     3.009055
      px      :     0.990405
      py      :     1.009743
      dz2     :     0.098874  d :     0.409196
      dxz     :     0.093475
      dyz     :     0.073554
      dx2y2   :     0.054754
      dxy     :     0.088539
      f0      :     0.008155  f :     0.045150
      f+1     :     0.010442
      f-1     :     0.007377
      f+2     :     0.004639
      f-2     :     0.004576
      f+3     :     0.006167
      f-3     :     0.003794
 76 C s       :     2.778070  s :     2.778070
      pz      :     1.000848  p :     3.008534
      px      :     0.985697
      py      :     1.021989
      dz2     :     0.094354  d :     0.423899
      dxz     :     0.110025
      dyz     :     0.086016
      dx2y2   :     0.051309
      dxy     :     0.082196
      f0      :     0.007595  f :     0.044943
      f+1     :     0.010275
      f-1     :     0.006156
      f+2     :     0.005328
      f-2     :     0.006506
      f+3     :     0.005754
      f-3     :     0.003328
 77 C s       :     2.784148  s :     2.784148
      pz      :     1.005187  p :     3.002682
      px      :     0.986712
      py      :     1.010783
      dz2     :     0.084020  d :     0.408350
      dxz     :     0.090420
      dyz     :     0.076460
      dx2y2   :     0.097453
      dxy     :     0.059997
      f0      :     0.007319  f :     0.044613
      f+1     :     0.008783
      f-1     :     0.004997
      f+2     :     0.006549
      f-2     :     0.005372
      f+3     :     0.003838
      f-3     :     0.007754
 78 C s       :     2.774189  s :     2.774189
      pz      :     0.996491  p :     3.007506
      px      :     0.988755
      py      :     1.022260
      dz2     :     0.120007  d :     0.423601
      dxz     :     0.098114
      dyz     :     0.060625
      dx2y2   :     0.055745
      dxy     :     0.089109
      f0      :     0.007167  f :     0.045681
      f+1     :     0.008218
      f-1     :     0.008361
      f+2     :     0.008267
      f-2     :     0.006034
      f+3     :     0.004205
      f-3     :     0.003428
 79 C s       :     2.789623  s :     2.789623
      pz      :     1.004539  p :     3.003463
      px      :     0.984569
      py      :     1.014354
      dz2     :     0.066270  d :     0.394923
      dxz     :     0.090655
      dyz     :     0.089251
      dx2y2   :     0.092214
      dxy     :     0.056533
      f0      :     0.007959  f :     0.042746
      f+1     :     0.008521
      f-1     :     0.003002
      f+2     :     0.007183
      f-2     :     0.004608
      f+3     :     0.004093
      f-3     :     0.007380
 80 H s       :     0.811851  s :     0.811851
      pz      :     0.014619  p :     0.062796
      px      :     0.017406
      py      :     0.030770
 81 H s       :     0.811492  s :     0.811492
      pz      :     0.015627  p :     0.063103
      px      :     0.018789
      py      :     0.028687
 82 H s       :     0.812590  s :     0.812590
      pz      :     0.016257  p :     0.062996
      px      :     0.020153
      py      :     0.026585
 83 H s       :     0.817456  s :     0.817456
      pz      :     0.018451  p :     0.068080
      px      :     0.019268
      py      :     0.030361
 84 H s       :     0.812624  s :     0.812624
      pz      :     0.013290  p :     0.061438
      px      :     0.013323
      py      :     0.034825
 85 H s       :     0.815693  s :     0.815693
      pz      :     0.028679  p :     0.066505
      px      :     0.014843
      py      :     0.022983
 86 H s       :     0.813721  s :     0.813721
      pz      :     0.012838  p :     0.060706
      px      :     0.025902
      py      :     0.021966
 87 H s       :     0.815407  s :     0.815407
      pz      :     0.015698  p :     0.070589
      px      :     0.018901
      py      :     0.035990
 88 H s       :     0.812263  s :     0.812263
      pz      :     0.015071  p :     0.058437
      px      :     0.012298
      py      :     0.031068
 89 H s       :     0.806979  s :     0.806979
      pz      :     0.023903  p :     0.070241
      px      :     0.017107
      py      :     0.029230


                      *****************************
                      * 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      6.1464     6.0000    -0.1464     3.9853     3.6610     0.3243
  1 C      6.1842     6.0000    -0.1842     3.9855     3.6602     0.3252
  2 C      6.1775     6.0000    -0.1775     4.0031     3.6781     0.3250
  3 C      6.1838     6.0000    -0.1838     3.9818     3.6557     0.3261
  4 C      6.1942     6.0000    -0.1942     4.0003     3.6725     0.3278
  5 H      0.9283     1.0000     0.0717     0.9911     0.9337     0.0574
  6 H      0.9045     1.0000     0.0955     0.9848     0.9329     0.0519
  7 H      0.9167     1.0000     0.0833     0.9839     0.9296     0.0544
  8 H      0.9026     1.0000     0.0974     0.9907     0.9405     0.0502
  9 H      0.9044     1.0000     0.0956     0.9862     0.9381     0.0481
 10 H      0.9095     1.0000     0.0905     0.9868     0.9345     0.0523
 11 H      0.9203     1.0000     0.0797     0.9841     0.9300     0.0541
 12 H      0.9012     1.0000     0.0988     0.9847     0.9349     0.0497
 13 H      0.9116     1.0000     0.0884     0.9787     0.9247     0.0540
 14 H      0.9112     1.0000     0.0888     0.9792     0.9250     0.0542
 15 C      6.1450     6.0000    -0.1450     3.9962     3.6784     0.3178
 16 C      6.2137     6.0000    -0.2137     4.0028     3.6802     0.3226
 17 C      6.1126     6.0000    -0.1126     3.9249     3.6102     0.3147
 18 C      6.1809     6.0000    -0.1809     4.0251     3.7080     0.3171
 19 C      6.1597     6.0000    -0.1597     4.0214     3.7008     0.3205
 20 H      0.9138     1.0000     0.0862     0.9910     0.9397     0.0513
 21 H      0.9166     1.0000     0.0834     0.9857     0.9340     0.0518
 22 H      0.9147     1.0000     0.0853     0.9773     0.9266     0.0507
 23 H      0.9112     1.0000     0.0888     0.9862     0.9351     0.0511
 24 H      0.9710     1.0000     0.0290     1.0251     0.9706     0.0546
 25 H      0.9036     1.0000     0.0964     0.9801     0.9257     0.0543
 26 H      0.9135     1.0000     0.0865     0.9773     0.9223     0.0551
 27 H      0.9196     1.0000     0.0804     0.9892     0.9374     0.0519
 28 H      0.9141     1.0000     0.0859     0.9866     0.9316     0.0550
 29 H      0.9110     1.0000     0.0890     0.9843     0.9320     0.0523
 30 C      6.1482     6.0000    -0.1482     3.9997     3.6730     0.3267
 31 C      6.1705     6.0000    -0.1705     4.0012     3.6733     0.3278
 32 C      6.1594     6.0000    -0.1594     4.0193     3.6929     0.3264
 33 C      6.1722     6.0000    -0.1722     3.9922     3.6709     0.3213
 34 C      6.2076     6.0000    -0.2076     3.9909     3.6634     0.3275
 35 H      0.9319     1.0000     0.0681     1.0121     0.9576     0.0545
 36 H      0.8989     1.0000     0.1011     0.9818     0.9321     0.0497
 37 H      0.9210     1.0000     0.0790     0.9904     0.9374     0.0530
 38 H      0.8777     1.0000     0.1223     0.9686     0.9203     0.0483
 39 H      0.8993     1.0000     0.1007     0.9808     0.9300     0.0508
 40 H      0.9271     1.0000     0.0729     1.0012     0.9495     0.0517
 41 H      0.9418     1.0000     0.0582     0.9881     0.9346     0.0535
 42 H      0.8996     1.0000     0.1004     0.9835     0.9335     0.0500
 43 H      0.9214     1.0000     0.0786     0.9832     0.9288     0.0543
 44 H      0.9209     1.0000     0.0791     0.9846     0.9312     0.0534
 45 C      6.1968     6.0000    -0.1968     4.0233     3.7046     0.3187
 46 C      6.1389     6.0000    -0.1389     3.9635     3.6440     0.3194
 47 C      6.1990     6.0000    -0.1990     4.0027     3.6739     0.3288
 48 C      6.1628     6.0000    -0.1628     4.0195     3.7086     0.3109
 49 C      6.1411     6.0000    -0.1411     4.0034     3.6914     0.3120
 50 H      0.9150     1.0000     0.0850     0.9846     0.9315     0.0531
 51 H      0.9143     1.0000     0.0857     0.9832     0.9327     0.0505
 52 H      0.9020     1.0000     0.0980     0.9834     0.9339     0.0495
 53 H      0.9327     1.0000     0.0673     0.9975     0.9440     0.0535
 54 H      0.9144     1.0000     0.0856     0.9797     0.9241     0.0555
 55 H      0.9220     1.0000     0.0780     0.9862     0.9327     0.0535
 56 H      0.9188     1.0000     0.0812     0.9816     0.9286     0.0530
 57 H      0.9103     1.0000     0.0897     0.9845     0.9337     0.0508
 58 H      0.9230     1.0000     0.0770     0.9825     0.9301     0.0524
 59 H      0.9106     1.0000     0.0894     0.9843     0.9337     0.0506
 60 C      6.1522     6.0000    -0.1522     3.9864     3.6683     0.3180
 61 C      6.0806     6.0000    -0.0806     3.9748     3.6631     0.3116
 62 C      6.1593     6.0000    -0.1593     4.0361     3.7262     0.3099
 63 C      6.1601     6.0000    -0.1601     4.0209     3.7057     0.3152
 64 C      6.1820     6.0000    -0.1820     4.0157     3.6996     0.3161
 65 H      0.9404     1.0000     0.0596     0.9907     0.9373     0.0534
 66 H      0.9249     1.0000     0.0751     0.9935     0.9414     0.0521
 67 H      0.9203     1.0000     0.0797     0.9924     0.9434     0.0490
 68 H      0.9987     1.0000     0.0013     1.0317     0.9736     0.0581
 69 H      0.9060     1.0000     0.0940     0.9830     0.9349     0.0481
 70 H      0.9242     1.0000     0.0758     0.9881     0.9371     0.0510
 71 H      0.9161     1.0000     0.0839     0.9899     0.9396     0.0503
 72 H      0.9147     1.0000     0.0853     0.9793     0.9256     0.0537
 73 H      0.9023     1.0000     0.0977     0.9819     0.9321     0.0499
 74 H      0.9301     1.0000     0.0699     0.9790     0.9228     0.0562
 75 C      6.2149     6.0000    -0.2149     4.0048     3.6748     0.3300
 76 C      6.2243     6.0000    -0.2243     3.9725     3.6400     0.3325
 77 C      6.1314     6.0000    -0.1314     3.9729     3.6474     0.3255
 78 C      6.1960     6.0000    -0.1960     4.0165     3.6952     0.3214
 79 C      6.1271     6.0000    -0.1271     3.9862     3.6568     0.3295
 80 H      0.8940     1.0000     0.1060     0.9786     0.9274     0.0512
 81 H      0.9197     1.0000     0.0803     0.9849     0.9304     0.0545
 82 H      0.9295     1.0000     0.0705     0.9840     0.9289     0.0551
 83 H      0.9091     1.0000     0.0909     0.9843     0.9332     0.0511
 84 H      0.9111     1.0000     0.0889     0.9779     0.9245     0.0534
 85 H      0.8958     1.0000     0.1042     0.9823     0.9330     0.0492
 86 H      0.9153     1.0000     0.0847     0.9897     0.9362     0.0534
 87 H      0.9067     1.0000     0.0933     0.9833     0.9339     0.0493
 88 H      0.9059     1.0000     0.0941     0.9847     0.9308     0.0539
 89 H      0.9107     1.0000     0.0893     0.9910     0.9404     0.0505

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8953 B(  0-C ,  4-C ) :   0.9146 B(  0-C ,  5-H ) :   0.9404 
B(  0-C ,  6-H ) :   0.9455 B(  1-C ,  2-C ) :   0.8951 B(  1-C ,  7-H ) :   0.9541 
B(  1-C ,  8-H ) :   0.9518 B(  2-C ,  3-C ) :   0.9022 B(  2-C ,  9-H ) :   0.9616 
B(  2-C , 10-H ) :   0.9441 B(  3-C ,  4-C ) :   0.8934 B(  3-C , 11-H ) :   0.9555 
B(  3-C , 12-H ) :   0.9472 B(  4-C , 13-H ) :   0.9515 B(  4-C , 14-H ) :   0.9428 
B( 15-C , 16-C ) :   0.8961 B( 15-C , 19-C ) :   0.9206 B( 15-C , 20-H ) :   0.9514 
B( 15-C , 21-H ) :   0.9498 B( 16-C , 17-C ) :   0.8907 B( 16-C , 22-H ) :   0.9549 
B( 16-C , 23-H ) :   0.9543 B( 17-C , 18-C ) :   0.8967 B( 17-C , 24-H ) :   0.9604 
B( 17-C , 25-H ) :   0.9340 B( 18-C , 19-C ) :   0.9236 B( 18-C , 26-H ) :   0.9516 
B( 18-C , 27-H ) :   0.9491 B( 19-C , 28-H ) :   0.9471 B( 19-C , 29-H ) :   0.9464 
B( 30-C , 31-C ) :   0.8975 B( 30-C , 34-C ) :   0.9020 B( 30-C , 35-H ) :   0.9554 
B( 30-C , 36-H ) :   0.9549 B( 31-C , 32-C ) :   0.9075 B( 31-C , 37-H ) :   0.9496 
B( 31-C , 38-H ) :   0.9384 B( 32-C , 33-C ) :   0.9019 B( 32-C , 39-H ) :   0.9477 
B( 32-C , 40-H ) :   0.9593 B( 33-C , 34-C ) :   0.8993 B( 33-C , 41-H ) :   0.9674 
B( 33-C , 42-H ) :   0.9472 B( 34-C , 43-H ) :   0.9442 B( 34-C , 44-H ) :   0.9515 
B( 45-C , 46-C ) :   0.9073 B( 45-C , 49-C ) :   0.9117 B( 45-C , 50-H ) :   0.9484 
B( 45-C , 51-H ) :   0.9549 B( 46-C , 47-C ) :   0.8869 B( 46-C , 52-H ) :   0.9471 
B( 46-C , 53-H ) :   0.9532 B( 47-C , 48-C ) :   0.9149 B( 47-C , 54-H ) :   0.9498 
B( 47-C , 55-H ) :   0.9565 B( 48-C , 49-C ) :   0.9250 B( 48-C , 56-H ) :   0.9514 
B( 48-C , 57-H ) :   0.9464 B( 49-C , 58-H ) :   0.9546 B( 49-C , 59-H ) :   0.9469 
B( 60-C , 61-C ) :   0.8892 B( 60-C , 64-C ) :   0.9040 B( 60-C , 65-H ) :   0.9531 
B( 60-C , 66-H ) :   0.9580 B( 61-C , 62-C ) :   0.9094 B( 61-C , 67-H ) :   0.9574 
B( 61-C , 68-H ) :   0.9588 B( 62-C , 63-C ) :   0.9277 B( 62-C , 69-H ) :   0.9494 
B( 62-C , 70-H ) :   0.9602 B( 63-C , 64-C ) :   0.9168 B( 63-C , 71-H ) :   0.9494 
B( 63-C , 72-H ) :   0.9499 B( 64-C , 73-H ) :   0.9490 B( 64-C , 74-H ) :   0.9559 
B( 75-C , 76-C ) :   0.9040 B( 75-C , 79-C ) :   0.8991 B( 75-C , 80-H ) :   0.9482 
B( 75-C , 81-H ) :   0.9449 B( 76-C , 77-C ) :   0.8946 B( 76-C , 82-H ) :   0.9444 
B( 76-C , 83-H ) :   0.9513 B( 77-C , 78-C ) :   0.9043 B( 77-C , 84-H ) :   0.9529 
B( 77-C , 85-H ) :   0.9417 B( 78-C , 79-C ) :   0.9139 B( 78-C , 86-H ) :   0.9567 
B( 78-C , 87-H ) :   0.9521 B( 79-C , 88-H ) :   0.9390 B( 79-C , 89-H ) :   0.9523 



                *******************************************
                * 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 :   -0.200812
   1 C :   -0.227939
   2 C :   -0.229530
   3 C :   -0.231987
   4 C :   -0.235375
   5 H :    0.101118
   6 H :    0.117792
   7 H :    0.107424
   8 H :    0.120281
   9 H :    0.119292
  10 H :    0.113660
  11 H :    0.105038
  12 H :    0.123593
  13 H :    0.110007
  14 H :    0.113100
  15 C :   -0.202936
  16 C :   -0.257942
  17 C :   -0.173607
  18 C :   -0.225426
  19 C :   -0.206769
  20 H :    0.111586
  21 H :    0.108553
  22 H :    0.111410
  23 H :    0.114539
  24 H :    0.061690
  25 H :    0.119621
  26 H :    0.110162
  27 H :    0.105755
  28 H :    0.109681
  29 H :    0.111039
  30 C :   -0.206416
  31 C :   -0.223159
  32 C :   -0.209512
  33 C :   -0.227092
  34 C :   -0.242161
  35 H :    0.096875
  36 H :    0.123910
  37 H :    0.105686
  38 H :    0.140658
  39 H :    0.124342
  40 H :    0.096447
  41 H :    0.091416
  42 H :    0.123335
  43 H :    0.103354
  44 H :    0.104904
  45 C :   -0.238670
  46 C :   -0.200490
  47 C :   -0.244189
  48 C :   -0.213243
  49 C :   -0.198150
  50 H :    0.110740
  51 H :    0.110625
  52 H :    0.119544
  53 H :    0.096466
  54 H :    0.109656
  55 H :    0.106496
  56 H :    0.106498
  57 H :    0.114143
  58 H :    0.104207
  59 H :    0.114789
  60 C :   -0.214255
  61 C :   -0.154324
  62 C :   -0.215870
  63 C :   -0.203237
  64 C :   -0.230640
  65 H :    0.091298
  66 H :    0.106996
  67 H :    0.107652
  68 H :    0.040235
  69 H :    0.117901
  70 H :    0.105343
  71 H :    0.106441
  72 H :    0.109102
  73 H :    0.122345
  74 H :    0.099128
  75 C :   -0.252191
  76 C :   -0.269242
  77 C :   -0.190727
  78 C :   -0.238571
  79 C :   -0.191110
  80 H :    0.127353
  81 H :    0.105315
  82 H :    0.102132
  83 H :    0.117047
  84 H :    0.117262
  85 H :    0.120869
  86 H :    0.112340
  87 H :    0.115623
  88 H :    0.119847
  89 H :    0.111910
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.273641
   1 C :   -0.261071
   2 C :   -0.242606
   3 C :   -0.256717
   4 C :   -0.279514
   5 H :    0.144159
   6 H :    0.135352
   7 H :    0.143441
   8 H :    0.118316
   9 H :    0.118056
  10 H :    0.131418
  11 H :    0.136420
  12 H :    0.117841
  13 H :    0.138084
  14 H :    0.131337
  15 C :   -0.259255
  16 C :   -0.267019
  17 C :   -0.283495
  18 C :   -0.285989
  19 C :   -0.266593
  20 H :    0.132761
  21 H :    0.132662
  22 H :    0.126807
  23 H :    0.130399
  24 H :    0.132511
  25 H :    0.142953
  26 H :    0.145572
  27 H :    0.137032
  28 H :    0.144146
  29 H :    0.136270
  30 C :   -0.252817
  31 C :   -0.244276
  32 C :   -0.244101
  33 C :   -0.279949
  34 C :   -0.278086
  35 H :    0.140130
  36 H :    0.119472
  37 H :    0.132681
  38 H :    0.120721
  39 H :    0.129745
  40 H :    0.123016
  41 H :    0.127908
  42 H :    0.127115
  43 H :    0.138052
  44 H :    0.139825
  45 C :   -0.263040
  46 C :   -0.251955
  47 C :   -0.262342
  48 C :   -0.287628
  49 C :   -0.268919
  50 H :    0.135010
  51 H :    0.127535
  52 H :    0.125399
  53 H :    0.124257
  54 H :    0.135653
  55 H :    0.128042
  56 H :    0.143553
  57 H :    0.133970
  58 H :    0.140031
  59 H :    0.130584
  60 C :   -0.272059
  61 C :   -0.256437
  62 C :   -0.259912
  63 C :   -0.259129
  64 C :   -0.280793
  65 H :    0.126885
  66 H :    0.140169
  67 H :    0.125536
  68 H :    0.133718
  69 H :    0.125452
  70 H :    0.134641
  71 H :    0.132403
  72 H :    0.147126
  73 H :    0.128135
  74 H :    0.143757
  75 C :   -0.267461
  76 C :   -0.275104
  77 C :   -0.258981
  78 C :   -0.270468
  79 C :   -0.250125
  80 H :    0.135103
  81 H :    0.135235
  82 H :    0.135285
  83 H :    0.123846
  84 H :    0.135847
  85 H :    0.127040
  86 H :    0.136610
  87 H :    0.122845
  88 H :    0.139623
  89 H :    0.131991

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.790558  s :     2.790558
      pz      :     1.014031  p :     3.023022
      px      :     1.009732
      py      :     0.999260
      dz2     :     0.075721  d :     0.414283
      dxz     :     0.076808
      dyz     :     0.101668
      dx2y2   :     0.057165
      dxy     :     0.102921
      f0      :     0.007528  f :     0.045778
      f+1     :     0.004363
      f-1     :     0.007913
      f+2     :     0.006904
      f-2     :     0.006884
      f+3     :     0.005254
      f-3     :     0.006932
  1 C s       :     2.785488  s :     2.785488
      pz      :     1.014883  p :     3.033495
      px      :     1.029890
      py      :     0.988723
      dz2     :     0.068427  d :     0.398724
      dxz     :     0.069513
      dyz     :     0.090470
      dx2y2   :     0.099987
      dxy     :     0.070327
      f0      :     0.004064  f :     0.043364
      f+1     :     0.005068
      f-1     :     0.007927
      f+2     :     0.005682
      f-2     :     0.007715
      f+3     :     0.007778
      f-3     :     0.005130
  2 C s       :     2.793981  s :     2.793981
      pz      :     0.999815  p :     3.028416
      px      :     1.029354
      py      :     0.999247
      dz2     :     0.071629  d :     0.378644
      dxz     :     0.074013
      dyz     :     0.095351
      dx2y2   :     0.043692
      dxy     :     0.093959
      f0      :     0.007902  f :     0.041566
      f+1     :     0.003469
      f-1     :     0.007148
      f+2     :     0.006730
      f-2     :     0.006762
      f+3     :     0.004043
      f-3     :     0.005512
  3 C s       :     2.790564  s :     2.790564
      pz      :     1.008920  p :     3.029499
      px      :     1.019947
      py      :     1.000632
      dz2     :     0.097460  d :     0.393561
      dxz     :     0.058311
      dyz     :     0.076900
      dx2y2   :     0.079446
      dxy     :     0.081444
      f0      :     0.005987  f :     0.043092
      f+1     :     0.006379
      f-1     :     0.006190
      f+2     :     0.007251
      f-2     :     0.004098
      f+3     :     0.005982
      f-3     :     0.007205
  4 C s       :     2.790052  s :     2.790052
      pz      :     1.008952  p :     3.020836
      px      :     1.013562
      py      :     0.998322
      dz2     :     0.085302  d :     0.422742
      dxz     :     0.050665
      dyz     :     0.110487
      dx2y2   :     0.105144
      dxy     :     0.071145
      f0      :     0.005527  f :     0.045883
      f+1     :     0.005742
      f-1     :     0.008099
      f+2     :     0.007250
      f-2     :     0.005488
      f+3     :     0.008716
      f-3     :     0.005061
  5 H s       :     0.800320  s :     0.800320
      pz      :     0.012918  p :     0.055520
      px      :     0.026125
      py      :     0.016477
  6 H s       :     0.801558  s :     0.801558
      pz      :     0.022606  p :     0.063090
      px      :     0.019586
      py      :     0.020898
  7 H s       :     0.791602  s :     0.791602
      pz      :     0.027704  p :     0.064958
      px      :     0.021015
      py      :     0.016238
  8 H s       :     0.809044  s :     0.809044
      pz      :     0.019145  p :     0.072640
      px      :     0.038338
      py      :     0.015158
  9 H s       :     0.807636  s :     0.807636
      pz      :     0.022329  p :     0.074307
      px      :     0.027268
      py      :     0.024710
 10 H s       :     0.803839  s :     0.803839
      pz      :     0.018253  p :     0.064743
      px      :     0.026641
      py      :     0.019849
 11 H s       :     0.801199  s :     0.801199
      pz      :     0.013211  p :     0.062381
      px      :     0.032802
      py      :     0.016368
 12 H s       :     0.809711  s :     0.809711
      pz      :     0.035718  p :     0.072448
      px      :     0.019832
      py      :     0.016898
 13 H s       :     0.802063  s :     0.802063
      pz      :     0.013907  p :     0.059853
      px      :     0.032935
      py      :     0.013011
 14 H s       :     0.807670  s :     0.807670
      pz      :     0.028097  p :     0.060994
      px      :     0.013502
      py      :     0.019394
 15 C s       :     2.778665  s :     2.778665
      pz      :     1.004730  p :     3.024387
      px      :     1.018968
      py      :     1.000689
      dz2     :     0.089484  d :     0.409952
      dxz     :     0.073910
      dyz     :     0.089219
      dx2y2   :     0.047393
      dxy     :     0.109945
      f0      :     0.007813  f :     0.046251
      f+1     :     0.005014
      f-1     :     0.009728
      f+2     :     0.007278
      f-2     :     0.005312
      f+3     :     0.004106
      f-3     :     0.007000
 16 C s       :     2.771560  s :     2.771560
      pz      :     1.001012  p :     3.026811
      px      :     1.017663
      py      :     1.008136
      dz2     :     0.094262  d :     0.421052
      dxz     :     0.057215
      dyz     :     0.113836
      dx2y2   :     0.097790
      dxy     :     0.057950
      f0      :     0.007129  f :     0.047595
      f+1     :     0.007580
      f-1     :     0.008217
      f+2     :     0.004462
      f-2     :     0.008525
      f+3     :     0.007000
      f-3     :     0.004682
 17 C s       :     2.764810  s :     2.764810
      pz      :     1.010726  p :     3.023210
      px      :     1.011365
      py      :     1.001118
      dz2     :     0.073667  d :     0.443538
      dxz     :     0.111337
      dyz     :     0.098011
      dx2y2   :     0.077010
      dxy     :     0.083512
      f0      :     0.010113  f :     0.051936
      f+1     :     0.005632
      f-1     :     0.007178
      f+2     :     0.010459
      f-2     :     0.005728
      f+3     :     0.004482
      f-3     :     0.008345
 18 C s       :     2.767780  s :     2.767780
      pz      :     1.012715  p :     3.013355
      px      :     0.998882
      py      :     1.001757
      dz2     :     0.121449  d :     0.452386
      dxz     :     0.081475
      dyz     :     0.102584
      dx2y2   :     0.089295
      dxy     :     0.057584
      f0      :     0.010491  f :     0.052468
      f+1     :     0.007896
      f-1     :     0.008797
      f+2     :     0.007472
      f-2     :     0.009293
      f+3     :     0.005965
      f-3     :     0.002554
 19 C s       :     2.785956  s :     2.785956
      pz      :     1.001064  p :     3.012146
      px      :     1.007451
      py      :     1.003631
      dz2     :     0.066000  d :     0.420897
      dxz     :     0.103601
      dyz     :     0.099592
      dx2y2   :     0.083922
      dxy     :     0.067782
      f0      :     0.008040  f :     0.047595
      f+1     :     0.003506
      f-1     :     0.010315
      f+2     :     0.006283
      f-2     :     0.007305
      f+3     :     0.005849
      f-3     :     0.006297
 20 H s       :     0.799886  s :     0.799886
      pz      :     0.019234  p :     0.067354
      px      :     0.028692
      py      :     0.019428
 21 H s       :     0.802174  s :     0.802174
      pz      :     0.014999  p :     0.065164
      px      :     0.027354
      py      :     0.022811
 22 H s       :     0.801778  s :     0.801778
      pz      :     0.028351  p :     0.071414
      px      :     0.018983
      py      :     0.024080
 23 H s       :     0.804394  s :     0.804394
      pz      :     0.014159  p :     0.065208
      px      :     0.036700
      py      :     0.014348
 24 H s       :     0.796029  s :     0.796029
      pz      :     0.024834  p :     0.071460
      px      :     0.029538
      py      :     0.017088
 25 H s       :     0.800574  s :     0.800574
      pz      :     0.015805  p :     0.056473
      px      :     0.021918
      py      :     0.018750
 26 H s       :     0.799163  s :     0.799163
      pz      :     0.011743  p :     0.055265
      px      :     0.031571
      py      :     0.011952
 27 H s       :     0.797675  s :     0.797675
      pz      :     0.015881  p :     0.065293
      px      :     0.018490
      py      :     0.030922
 28 H s       :     0.800331  s :     0.800331
      pz      :     0.015274  p :     0.055524
      px      :     0.028271
      py      :     0.011979
 29 H s       :     0.801071  s :     0.801071
      pz      :     0.023116  p :     0.062658
      px      :     0.024112
      py      :     0.015431
 30 C s       :     2.784669  s :     2.784669
      pz      :     1.002725  p :     3.031201
      px      :     1.039607
      py      :     0.988869
      dz2     :     0.063793  d :     0.393436
      dxz     :     0.088457
      dyz     :     0.094786
      dx2y2   :     0.085901
      dxy     :     0.060498
      f0      :     0.006248  f :     0.043511
      f+1     :     0.002806
      f-1     :     0.010693
      f+2     :     0.006369
      f-2     :     0.006361
      f+3     :     0.007297
      f-3     :     0.003737
 31 C s       :     2.785939  s :     2.785939
      pz      :     0.989945  p :     3.036377
      px      :     1.042727
      py      :     1.003705
      dz2     :     0.098784  d :     0.379900
      dxz     :     0.061402
      dyz     :     0.090664
      dx2y2   :     0.039126
      dxy     :     0.089925
      f0      :     0.006036  f :     0.042060
      f+1     :     0.006882
      f-1     :     0.009518
      f+2     :     0.005784
      f-2     :     0.004941
      f+3     :     0.002590
      f-3     :     0.006310
 32 C s       :     2.783110  s :     2.783110
      pz      :     0.989252  p :     3.025372
      px      :     1.036434
      py      :     0.999686
      dz2     :     0.075811  d :     0.391965
      dxz     :     0.081672
      dyz     :     0.094175
      dx2y2   :     0.063839
      dxy     :     0.076469
      f0      :     0.009230  f :     0.043654
      f+1     :     0.004228
      f-1     :     0.007508
      f+2     :     0.006198
      f-2     :     0.005094
      f+3     :     0.006152
      f-3     :     0.005244
 33 C s       :     2.763191  s :     2.763191
      pz      :     1.010629  p :     3.032447
      px      :     1.030125
      py      :     0.991694
      dz2     :     0.077141  d :     0.434186
      dxz     :     0.102502
      dyz     :     0.106374
      dx2y2   :     0.072816
      dxy     :     0.075354
      f0      :     0.011151  f :     0.050124
      f+1     :     0.004808
      f-1     :     0.007999
      f+2     :     0.007015
      f-2     :     0.007135
      f+3     :     0.007195
      f-3     :     0.004820
 34 C s       :     2.776096  s :     2.776096
      pz      :     1.011276  p :     3.021786
      px      :     1.012500
      py      :     0.998010
      dz2     :     0.121749  d :     0.430886
      dxz     :     0.070606
      dyz     :     0.098755
      dx2y2   :     0.037156
      dxy     :     0.102620
      f0      :     0.007911  f :     0.049318
      f+1     :     0.010979
      f-1     :     0.009531
      f+2     :     0.007685
      f-2     :     0.005184
      f+3     :     0.002203
      f-3     :     0.005825
 35 H s       :     0.796639  s :     0.796639
      pz      :     0.024862  p :     0.063231
      px      :     0.024228
      py      :     0.014141
 36 H s       :     0.808452  s :     0.808452
      pz      :     0.020843  p :     0.072076
      px      :     0.035398
      py      :     0.015835
 37 H s       :     0.798891  s :     0.798891
      pz      :     0.016058  p :     0.068428
      px      :     0.030939
      py      :     0.021431
 38 H s       :     0.808723  s :     0.808723
      pz      :     0.017535  p :     0.070555
      px      :     0.031044
      py      :     0.021976
 39 H s       :     0.803270  s :     0.803270
      pz      :     0.018910  p :     0.066985
      px      :     0.031132
      py      :     0.016943
 40 H s       :     0.806126  s :     0.806126
      pz      :     0.020251  p :     0.070858
      px      :     0.031540
      py      :     0.019067
 41 H s       :     0.799629  s :     0.799629
      pz      :     0.020908  p :     0.072463
      px      :     0.032906
      py      :     0.018649
 42 H s       :     0.805540  s :     0.805540
      pz      :     0.021783  p :     0.067345
      px      :     0.026893
      py      :     0.018669
 43 H s       :     0.801153  s :     0.801153
      pz      :     0.013084  p :     0.060795
      px      :     0.025688
      py      :     0.022023
 44 H s       :     0.793891  s :     0.793891
      pz      :     0.015956  p :     0.066283
      px      :     0.031276
      py      :     0.019051
 45 C s       :     2.771353  s :     2.771353
      pz      :     0.998792  p :     3.023933
      px      :     0.992975
      py      :     1.032167
      dz2     :     0.093423  d :     0.420450
      dxz     :     0.112632
      dyz     :     0.073479
      dx2y2   :     0.059620
      dxy     :     0.081297
      f0      :     0.007587  f :     0.047304
      f+1     :     0.010683
      f-1     :     0.006530
      f+2     :     0.005101
      f-2     :     0.007002
      f+3     :     0.005336
      f-3     :     0.005065
 46 C s       :     2.777907  s :     2.777907
      pz      :     1.006445  p :     3.035674
      px      :     0.991198
      py      :     1.038030
      dz2     :     0.090825  d :     0.393771
      dxz     :     0.097282
      dyz     :     0.072599
      dx2y2   :     0.062655
      dxy     :     0.070411
      f0      :     0.007854  f :     0.044604
      f+1     :     0.010051
      f-1     :     0.006698
      f+2     :     0.004415
      f-2     :     0.005153
      f+3     :     0.005275
      f-3     :     0.005158
 47 C s       :     2.785580  s :     2.785580
      pz      :     0.997058  p :     3.008417
      px      :     0.980855
      py      :     1.030504
      dz2     :     0.079456  d :     0.422394
      dxz     :     0.094018
      dyz     :     0.104760
      dx2y2   :     0.081046
      dxy     :     0.063114
      f0      :     0.009468  f :     0.045951
      f+1     :     0.007796
      f-1     :     0.003976
      f+2     :     0.007025
      f-2     :     0.006339
      f+3     :     0.003885
      f-3     :     0.007461
 48 C s       :     2.756312  s :     2.756312
      pz      :     1.016773  p :     3.027548
      px      :     0.996420
      py      :     1.014354
      dz2     :     0.120138  d :     0.450411
      dxz     :     0.106509
      dyz     :     0.073252
      dx2y2   :     0.038916
      dxy     :     0.111596
      f0      :     0.009107  f :     0.053358
      f+1     :     0.009473
      f-1     :     0.008924
      f+2     :     0.010407
      f-2     :     0.007391
      f+3     :     0.005297
      f-3     :     0.002759
 49 C s       :     2.760219  s :     2.760219
      pz      :     1.003120  p :     3.018256
      px      :     0.994369
      py      :     1.020768
      dz2     :     0.075509  d :     0.439644
      dxz     :     0.098964
      dyz     :     0.104923
      dx2y2   :     0.090589
      dxy     :     0.069659
      f0      :     0.009429  f :     0.050800
      f+1     :     0.010179
      f-1     :     0.003335
      f+2     :     0.007751
      f-2     :     0.006527
      f+3     :     0.004450
      f-3     :     0.009130
 50 H s       :     0.802534  s :     0.802534
      pz      :     0.020127  p :     0.062456
      px      :     0.020391
      py      :     0.021939
 51 H s       :     0.802948  s :     0.802948
      pz      :     0.016224  p :     0.069517
      px      :     0.018496
      py      :     0.034796
 52 H s       :     0.806074  s :     0.806074
      pz      :     0.024205  p :     0.068527
      px      :     0.020635
      py      :     0.023688
 53 H s       :     0.804524  s :     0.804524
      pz      :     0.016195  p :     0.071218
      px      :     0.018462
      py      :     0.036562
 54 H s       :     0.807389  s :     0.807389
      pz      :     0.022382  p :     0.056958
      px      :     0.012623
      py      :     0.021952
 55 H s       :     0.805245  s :     0.805245
      pz      :     0.019694  p :     0.066713
      px      :     0.015172
      py      :     0.031847
 56 H s       :     0.795182  s :     0.795182
      pz      :     0.014003  p :     0.061265
      px      :     0.017830
      py      :     0.029432
 57 H s       :     0.800175  s :     0.800175
      pz      :     0.014588  p :     0.065855
      px      :     0.025174
      py      :     0.026093
 58 H s       :     0.795076  s :     0.795076
      pz      :     0.018669  p :     0.064894
      px      :     0.015401
      py      :     0.030823
 59 H s       :     0.801986  s :     0.801986
      pz      :     0.025516  p :     0.067430
      px      :     0.014864
      py      :     0.027050
 60 C s       :     2.756410  s :     2.756410
      pz      :     1.009990  p :     3.022541
      px      :     0.986363
      py      :     1.026188
      dz2     :     0.106375  d :     0.442590
      dxz     :     0.105783
      dyz     :     0.084757
      dx2y2   :     0.043820
      dxy     :     0.101855
      f0      :     0.009903  f :     0.050517
      f+1     :     0.010198
      f-1     :     0.006293
      f+2     :     0.009124
      f-2     :     0.006175
      f+3     :     0.004933
      f-3     :     0.003891
 61 C s       :     2.753484  s :     2.753484
      pz      :     1.004052  p :     3.020823
      px      :     0.995973
      py      :     1.020799
      dz2     :     0.095100  d :     0.432251
      dxz     :     0.094013
      dyz     :     0.066313
      dx2y2   :     0.103126
      dxy     :     0.073699
      f0      :     0.005069  f :     0.049880
      f+1     :     0.010567
      f-1     :     0.006042
      f+2     :     0.006207
      f-2     :     0.007970
      f+3     :     0.005245
      f-3     :     0.008779
 62 C s       :     2.750908  s :     2.750908
      pz      :     1.002785  p :     3.025978
      px      :     1.001801
      py      :     1.021392
      dz2     :     0.102638  d :     0.431387
      dxz     :     0.097033
      dyz     :     0.079063
      dx2y2   :     0.045742
      dxy     :     0.106912
      f0      :     0.008209  f :     0.051638
      f+1     :     0.012119
      f-1     :     0.006189
      f+2     :     0.007605
      f-2     :     0.005839
      f+3     :     0.007866
      f-3     :     0.003811
 63 C s       :     2.766773  s :     2.766773
      pz      :     0.994847  p :     3.010342
      px      :     1.004509
      py      :     1.010986
      dz2     :     0.083655  d :     0.431336
      dxz     :     0.109363
      dyz     :     0.081306
      dx2y2   :     0.077253
      dxy     :     0.079758
      f0      :     0.009439  f :     0.050678
      f+1     :     0.008327
      f-1     :     0.005804
      f+2     :     0.007710
      f-2     :     0.005964
      f+3     :     0.005568
      f-3     :     0.007867
 64 C s       :     2.759685  s :     2.759685
      pz      :     0.999589  p :     3.013856
      px      :     1.001002
      py      :     1.013265
      dz2     :     0.078993  d :     0.454030
      dxz     :     0.104723
      dyz     :     0.110651
      dx2y2   :     0.072032
      dxy     :     0.087630
      f0      :     0.011079  f :     0.053222
      f+1     :     0.008094
      f-1     :     0.005687
      f+2     :     0.009171
      f-2     :     0.006463
      f+3     :     0.005433
      f-3     :     0.007294
 65 H s       :     0.804617  s :     0.804617
      pz      :     0.015387  p :     0.068498
      px      :     0.027644
      py      :     0.025467
 66 H s       :     0.792741  s :     0.792741
      pz      :     0.018822  p :     0.067091
      px      :     0.019534
      py      :     0.028734
 67 H s       :     0.799729  s :     0.799729
      pz      :     0.033262  p :     0.074735
      px      :     0.017875
      py      :     0.023598
 68 H s       :     0.799140  s :     0.799140
      pz      :     0.016924  p :     0.067142
      px      :     0.014119
      py      :     0.036099
 69 H s       :     0.803130  s :     0.803130
      pz      :     0.021208  p :     0.071418
      px      :     0.021527
      py      :     0.028682
 70 H s       :     0.796207  s :     0.796207
      pz      :     0.016240  p :     0.069152
      px      :     0.023023
      py      :     0.029889
 71 H s       :     0.799185  s :     0.799185
      pz      :     0.016404  p :     0.068413
      px      :     0.017718
      py      :     0.034291
 72 H s       :     0.793329  s :     0.793329
      pz      :     0.020575  p :     0.059545
      px      :     0.015153
      py      :     0.023816
 73 H s       :     0.803450  s :     0.803450
      pz      :     0.019369  p :     0.068415
      px      :     0.019244
      py      :     0.029803
 74 H s       :     0.799376  s :     0.799376
      pz      :     0.019641  p :     0.056867
      px      :     0.012908
      py      :     0.024318
 75 C s       :     2.790961  s :     2.790961
      pz      :     1.014092  p :     3.032845
      px      :     0.994986
      py      :     1.023768
      dz2     :     0.094401  d :     0.398781
      dxz     :     0.093480
      dyz     :     0.073524
      dx2y2   :     0.051844
      dxy     :     0.085532
      f0      :     0.007976  f :     0.044874
      f+1     :     0.010595
      f-1     :     0.007460
      f+2     :     0.004597
      f-2     :     0.004470
      f+3     :     0.005937
      f-3     :     0.003839
 76 C s       :     2.784375  s :     2.784375
      pz      :     1.002970  p :     3.032111
      px      :     0.991389
      py      :     1.037752
      dz2     :     0.091256  d :     0.414030
      dxz     :     0.109412
      dyz     :     0.085195
      dx2y2   :     0.048823
      dxy     :     0.079344
      f0      :     0.007402  f :     0.044588
      f+1     :     0.010364
      f-1     :     0.006240
      f+2     :     0.005264
      f-2     :     0.006374
      f+3     :     0.005560
      f-3     :     0.003384
 77 C s       :     2.790625  s :     2.790625
      pz      :     1.011839  p :     3.025716
      px      :     0.988922
      py      :     1.024956
      dz2     :     0.082300  d :     0.398264
      dxz     :     0.088316
      dyz     :     0.073795
      dx2y2   :     0.092832
      dxy     :     0.061021
      f0      :     0.007309  f :     0.044377
      f+1     :     0.008791
      f-1     :     0.004903
      f+2     :     0.006466
      f-2     :     0.005427
      f+3     :     0.003792
      f-3     :     0.007689
 78 C s       :     2.780045  s :     2.780045
      pz      :     0.998205  p :     3.031724
      px      :     0.996948
      py      :     1.036570
      dz2     :     0.116926  d :     0.413322
      dxz     :     0.095558
      dyz     :     0.062102
      dx2y2   :     0.053543
      dxy     :     0.085193
      f0      :     0.007274  f :     0.045377
      f+1     :     0.008039
      f-1     :     0.008262
      f+2     :     0.008287
      f-2     :     0.006163
      f+3     :     0.004025
      f-3     :     0.003328
 79 C s       :     2.796355  s :     2.796355
      pz      :     1.012016  p :     3.026556
      px      :     0.987149
      py      :     1.027391
      dz2     :     0.065452  d :     0.384749
      dxz     :     0.089007
      dyz     :     0.085410
      dx2y2   :     0.087320
      dxy     :     0.057560
      f0      :     0.007966  f :     0.042466
      f+1     :     0.008482
      f-1     :     0.002996
      f+2     :     0.006999
      f-2     :     0.004645
      f+3     :     0.004028
      f-3     :     0.007351
 80 H s       :     0.800971  s :     0.800971
      pz      :     0.015209  p :     0.063925
      px      :     0.017913
      py      :     0.030804
 81 H s       :     0.800517  s :     0.800517
      pz      :     0.016253  p :     0.064248
      px      :     0.019320
      py      :     0.028675
 82 H s       :     0.800310  s :     0.800310
      pz      :     0.016842  p :     0.064405
      px      :     0.020696
      py      :     0.026867
 83 H s       :     0.806684  s :     0.806684
      pz      :     0.018983  p :     0.069470
      px      :     0.019833
      py      :     0.030654
 84 H s       :     0.801495  s :     0.801495
      pz      :     0.013951  p :     0.062659
      px      :     0.013903
      py      :     0.034805
 85 H s       :     0.805234  s :     0.805234
      pz      :     0.028990  p :     0.067727
      px      :     0.015437
      py      :     0.023299
 86 H s       :     0.801366  s :     0.801366
      pz      :     0.013456  p :     0.062024
      px      :     0.026288
      py      :     0.022280
 87 H s       :     0.805235  s :     0.805235
      pz      :     0.016346  p :     0.071920
      px      :     0.019475
      py      :     0.036100
 88 H s       :     0.801018  s :     0.801018
      pz      :     0.015622  p :     0.059359
      px      :     0.012824
      py      :     0.030913
 89 H s       :     0.796676  s :     0.796676
      pz      :     0.024471  p :     0.071333
      px      :     0.017569
      py      :     0.029293


                      *****************************
                      * MAYER POPULATION ANALYSIS *
                      *****************************

  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 C      6.2008     6.0000    -0.2008     3.9786     3.6588     0.3198
  1 C      6.2279     6.0000    -0.2279     3.9728     3.6521     0.3208
  2 C      6.2295     6.0000    -0.2295     3.9844     3.6633     0.3211
  3 C      6.2320     6.0000    -0.2320     3.9619     3.6400     0.3220
  4 C      6.2354     6.0000    -0.2354     3.9815     3.6584     0.3231
  5 H      0.8989     1.0000     0.1011     0.9828     0.9267     0.0561
  6 H      0.8822     1.0000     0.1178     0.9760     0.9252     0.0509
  7 H      0.8926     1.0000     0.1074     0.9748     0.9215     0.0533
  8 H      0.8797     1.0000     0.1203     0.9857     0.9366     0.0491
  9 H      0.8807     1.0000     0.1193     0.9776     0.9304     0.0472
 10 H      0.8863     1.0000     0.1137     0.9802     0.9289     0.0513
 11 H      0.8950     1.0000     0.1050     0.9752     0.9222     0.0531
 12 H      0.8764     1.0000     0.1236     0.9791     0.9305     0.0486
 13 H      0.8900     1.0000     0.1100     0.9707     0.9177     0.0530
 14 H      0.8869     1.0000     0.1131     0.9743     0.9213     0.0530
 15 C      6.2029     6.0000    -0.2029     3.9829     3.6689     0.3140
 16 C      6.2579     6.0000    -0.2579     3.9819     3.6637     0.3182
 17 C      6.1736     6.0000    -0.1736     3.9204     3.6100     0.3104
 18 C      6.2254     6.0000    -0.2254     4.0056     3.6931     0.3125
 19 C      6.2068     6.0000    -0.2068     4.0010     3.6848     0.3162
 20 H      0.8884     1.0000     0.1116     0.9825     0.9323     0.0502
 21 H      0.8914     1.0000     0.1086     0.9783     0.9276     0.0508
 22 H      0.8886     1.0000     0.1114     0.9710     0.9215     0.0495
 23 H      0.8855     1.0000     0.1145     0.9779     0.9278     0.0500
 24 H      0.9383     1.0000     0.0617     1.0155     0.9623     0.0532
 25 H      0.8804     1.0000     0.1196     0.9738     0.9205     0.0532
 26 H      0.8898     1.0000     0.1102     0.9717     0.9177     0.0540
 27 H      0.8942     1.0000     0.1058     0.9812     0.9305     0.0507
 28 H      0.8903     1.0000     0.1097     0.9788     0.9248     0.0540
 29 H      0.8890     1.0000     0.1110     0.9781     0.9268     0.0513
 30 C      6.2064     6.0000    -0.2064     3.9855     3.6631     0.3224
 31 C      6.2232     6.0000    -0.2232     3.9870     3.6634     0.3237
 32 C      6.2095     6.0000    -0.2095     3.9911     3.6690     0.3222
 33 C      6.2271     6.0000    -0.2271     3.9619     3.6449     0.3171
 34 C      6.2422     6.0000    -0.2422     3.9608     3.6383     0.3225
 35 H      0.9031     1.0000     0.0969     1.0015     0.9483     0.0531
 36 H      0.8761     1.0000     0.1239     0.9788     0.9303     0.0485
 37 H      0.8943     1.0000     0.1057     0.9832     0.9315     0.0517
 38 H      0.8593     1.0000     0.1407     0.9663     0.9191     0.0472
 39 H      0.8757     1.0000     0.1243     0.9784     0.9288     0.0496
 40 H      0.9036     1.0000     0.0964     0.9932     0.9428     0.0504
 41 H      0.9086     1.0000     0.0914     0.9822     0.9302     0.0519
 42 H      0.8767     1.0000     0.1233     0.9781     0.9293     0.0489
 43 H      0.8966     1.0000     0.1034     0.9793     0.9264     0.0530
 44 H      0.8951     1.0000     0.1049     0.9782     0.9261     0.0521
 45 C      6.2387     6.0000    -0.2387     3.9988     3.6843     0.3145
 46 C      6.2005     6.0000    -0.2005     3.9619     3.6464     0.3155
 47 C      6.2442     6.0000    -0.2442     3.9785     3.6539     0.3245
 48 C      6.2132     6.0000    -0.2132     4.0036     3.6970     0.3067
 49 C      6.1981     6.0000    -0.1981     3.9837     3.6754     0.3082
 50 H      0.8893     1.0000     0.1107     0.9776     0.9256     0.0520
 51 H      0.8894     1.0000     0.1106     0.9756     0.9261     0.0495
 52 H      0.8805     1.0000     0.1195     0.9771     0.9285     0.0485
 53 H      0.9035     1.0000     0.0965     0.9888     0.9367     0.0521
 54 H      0.8903     1.0000     0.1097     0.9719     0.9175     0.0545
 55 H      0.8935     1.0000     0.1065     0.9787     0.9266     0.0521
 56 H      0.8935     1.0000     0.1065     0.9734     0.9214     0.0519
 57 H      0.8859     1.0000     0.1141     0.9781     0.9284     0.0498
 58 H      0.8958     1.0000     0.1042     0.9739     0.9227     0.0513
 59 H      0.8852     1.0000     0.1148     0.9783     0.9288     0.0495
 60 C      6.2143     6.0000    -0.2143     3.9645     3.6505     0.3140
 61 C      6.1543     6.0000    -0.1543     3.9558     3.6478     0.3080
 62 C      6.2159     6.0000    -0.2159     4.0108     3.7046     0.3061
 63 C      6.2032     6.0000    -0.2032     3.9899     3.6788     0.3111
 64 C      6.2306     6.0000    -0.2306     3.9928     3.6811     0.3117
 65 H      0.9087     1.0000     0.0913     0.9865     0.9346     0.0519
 66 H      0.8930     1.0000     0.1070     0.9812     0.9306     0.0507
 67 H      0.8923     1.0000     0.1077     0.9828     0.9351     0.0478
 68 H      0.9598     1.0000     0.0402     1.0266     0.9700     0.0565
 69 H      0.8821     1.0000     0.1179     0.9777     0.9306     0.0471
 70 H      0.8947     1.0000     0.1053     0.9798     0.9299     0.0499
 71 H      0.8936     1.0000     0.1064     0.9845     0.9353     0.0493
 72 H      0.8909     1.0000     0.1091     0.9747     0.9221     0.0526
 73 H      0.8777     1.0000     0.1223     0.9756     0.9269     0.0487
 74 H      0.9009     1.0000     0.0991     0.9709     0.9158     0.0551
 75 C      6.2522     6.0000    -0.2522     3.9847     3.6596     0.3251
 76 C      6.2692     6.0000    -0.2692     3.9503     3.6226     0.3277
 77 C      6.1907     6.0000    -0.1907     3.9616     3.6401     0.3215
 78 C      6.2386     6.0000    -0.2386     3.9901     3.6731     0.3170
 79 C      6.1911     6.0000    -0.1911     3.9799     3.6545     0.3254
 80 H      0.8726     1.0000     0.1274     0.9717     0.9215     0.0502
 81 H      0.8947     1.0000     0.1053     0.9800     0.9268     0.0532
 82 H      0.8979     1.0000     0.1021     0.9768     0.9233     0.0536
 83 H      0.8830     1.0000     0.1170     0.9764     0.9265     0.0499
 84 H      0.8827     1.0000     0.1173     0.9724     0.9202     0.0522
 85 H      0.8791     1.0000     0.1209     0.9780     0.9297     0.0483
 86 H      0.8877     1.0000     0.1123     0.9802     0.9280     0.0522
 87 H      0.8844     1.0000     0.1156     0.9775     0.9292     0.0483
 88 H      0.8802     1.0000     0.1198     0.9792     0.9264     0.0527
 89 H      0.8881     1.0000     0.1119     0.9828     0.9333     0.0495

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9095 B(  0-C ,  4-C ) :   0.9259 B(  0-C ,  5-H ) :   0.9246 
B(  0-C ,  6-H ) :   0.9318 B(  1-C ,  2-C ) :   0.9018 B(  1-C ,  7-H ) :   0.9392 
B(  1-C ,  8-H ) :   0.9398 B(  2-C ,  3-C ) :   0.9043 B(  2-C ,  9-H ) :   0.9515 
B(  2-C , 10-H ) :   0.9319 B(  3-C ,  4-C ) :   0.9021 B(  3-C , 11-H ) :   0.9410 
B(  3-C , 12-H ) :   0.9381 B(  4-C , 13-H ) :   0.9369 B(  4-C , 14-H ) :   0.9273 
B( 15-C , 16-C ) :   0.9037 B( 15-C , 19-C ) :   0.9273 B( 15-C , 20-H ) :   0.9379 
B( 15-C , 21-H ) :   0.9391 B( 16-C , 17-C ) :   0.8976 B( 16-C , 22-H ) :   0.9424 
B( 16-C , 23-H ) :   0.9422 B( 17-C , 18-C ) :   0.9099 B( 17-C , 24-H ) :   0.9514 
B( 17-C , 25-H ) :   0.9192 B( 18-C , 19-C ) :   0.9346 B( 18-C , 26-H ) :   0.9368 
B( 18-C , 27-H ) :   0.9353 B( 19-C , 28-H ) :   0.9326 B( 19-C , 29-H ) :   0.9321 
B( 30-C , 31-C ) :   0.9057 B( 30-C , 34-C ) :   0.9105 B( 30-C , 35-H ) :   0.9362 
B( 30-C , 36-H ) :   0.9452 B( 31-C , 32-C ) :   0.9134 B( 31-C , 37-H ) :   0.9358 
B( 31-C , 38-H ) :   0.9285 B( 32-C , 33-C ) :   0.9030 B( 32-C , 39-H ) :   0.9353 
B( 32-C , 40-H ) :   0.9428 B( 33-C , 34-C ) :   0.9013 B( 33-C , 41-H ) :   0.9540 
B( 33-C , 42-H ) :   0.9340 B( 34-C , 43-H ) :   0.9303 B( 34-C , 44-H ) :   0.9380 
B( 45-C , 46-C ) :   0.9160 B( 45-C , 49-C ) :   0.9180 B( 45-C , 50-H ) :   0.9354 
B( 45-C , 51-H ) :   0.9432 B( 46-C , 47-C ) :   0.8945 B( 46-C , 52-H ) :   0.9359 
B( 46-C , 53-H ) :   0.9439 B( 47-C , 48-C ) :   0.9247 B( 47-C , 54-H ) :   0.9331 
B( 47-C , 55-H ) :   0.9431 B( 48-C , 49-C ) :   0.9328 B( 48-C , 56-H ) :   0.9375 
B( 48-C , 57-H ) :   0.9340 B( 49-C , 58-H ) :   0.9412 B( 49-C , 59-H ) :   0.9358 
B( 60-C , 61-C ) :   0.8937 B( 60-C , 64-C ) :   0.9142 B( 60-C , 65-H ) :   0.9405 
B( 60-C , 66-H ) :   0.9411 B( 61-C , 62-C ) :   0.9135 B( 61-C , 67-H ) :   0.9448 
B( 61-C , 68-H ) :   0.9461 B( 62-C , 63-C ) :   0.9308 B( 62-C , 69-H ) :   0.9384 
B( 62-C , 70-H ) :   0.9483 B( 63-C , 64-C ) :   0.9216 B( 63-C , 71-H ) :   0.9379 
B( 63-C , 72-H ) :   0.9376 B( 64-C , 73-H ) :   0.9360 B( 64-C , 74-H ) :   0.9408 
B( 75-C , 76-C ) :   0.9080 B( 75-C , 79-C ) :   0.9067 B( 75-C , 80-H ) :   0.9348 
B( 75-C , 81-H ) :   0.9324 B( 76-C , 77-C ) :   0.8997 B( 76-C , 82-H ) :   0.9307 
B( 76-C , 83-H ) :   0.9390 B( 77-C , 78-C ) :   0.9099 B( 77-C , 84-H ) :   0.9404 
B( 77-C , 85-H ) :   0.9287 B( 78-C , 79-C ) :   0.9234 B( 78-C , 86-H ) :   0.9416 
B( 78-C , 87-H ) :   0.9391 B( 79-C , 88-H ) :   0.9274 B( 79-C , 89-H ) :   0.9384 



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

Total time                : 1786.903 sec
Integral trafo            :   18.760 sec (  1.0%)
FC preparation            :   43.188 sec (  2.4%)
I/O of integrals          :    0.610 sec (  0.0%)
K(i,j) Operators          :  102.665 sec (  5.7%)
T(i,j) pair energies      :    9.222 sec (  0.5%)
V-calculation             :    0.129 sec (  0.0%)
V**(-1/2)                 :    0.898 sec (  0.1%)
Gamma(ia|P)               :   94.050 sec (  5.3%)
Gamma-Trafo               :    6.781 sec (  0.4%)
D(virtual)                :    2.794 sec (  0.2%)
D(internal)               :  241.949 sec ( 13.5%)
W(virtual)                :    5.584 sec (  0.3%)
W(internal)               :  519.228 sec ( 29.1%)
L(virtual)                :   91.472 sec (  5.1%)
L(internal)               :    3.459 sec (  0.2%)
G(D)                      :   22.863 sec (  1.3%)
G(Z)                      :   23.802 sec (  1.3%)
Z-Vector Solution         :   67.533 sec (  3.8%)
3-Index Derivative        :  123.641 sec (  6.9%)
2-Index Derivative        :    1.206 sec (  0.1%)
Separable Gradient (RIJ)  :   24.545 sec (  1.4%)
Separable Gradient (COSX) :  180.298 sec ( 10.1%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.273176012 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.03890134  -0.00822463   0.00123705
  1:   0.04647188   0.03513335  -0.01117684
  2:  -0.02099994  -0.04339139   0.06154020
  3:   0.03207973  -0.01039862  -0.03286293
  4:   0.02277444  -0.01430087   0.01296038
  5:   0.03132304   0.01356882  -0.00423421
  6:  -0.00725403   0.00573365   0.00564441
  7:  -0.00917011  -0.01766463  -0.00494867
  8:  -0.01926676  -0.00183753  -0.00219138
  9:   0.01463307   0.02039657  -0.02084199
 10:   0.00014130  -0.00409904  -0.01197338
 11:  -0.01608902   0.00515173   0.00322185
 12:  -0.01707380   0.00955673   0.01640616
 13:  -0.01986846  -0.00135402   0.00244423
 14:   0.00107103   0.01164612  -0.01451509
 15:  -0.00037297  -0.00149631  -0.02248590
 16:  -0.00036431   0.01006809   0.00635571
 17:  -0.03542966   0.00639548  -0.02583767
 18:   0.03482926   0.03417382   0.01739544
 19:   0.01375609  -0.02235037   0.02954159
 20:   0.00397898  -0.00177555   0.01790379
 21:  -0.00199148  -0.00112933   0.00083546
 22:   0.00127492  -0.02432629  -0.01205184
 23:   0.00052210   0.00379805  -0.00049401
 24:   0.00948663  -0.00489496  -0.02610731
 25:   0.02198612  -0.01394311   0.01758237
 26:  -0.03149406   0.00068625   0.00587237
 27:   0.00624070   0.00618660   0.00398161
 28:  -0.03280257   0.00896049  -0.00864185
 29:   0.01037423  -0.00036316  -0.00425484
 30:   0.04765925  -0.01257274  -0.01077458
 31:  -0.04081562  -0.02846602  -0.01493826
 32:   0.02123079  -0.01310055   0.02288185
 33:  -0.02988014   0.02519698  -0.00797619
 34:   0.00222325  -0.01529787   0.00616332
 35:  -0.00955930   0.01056324  -0.00750882
 36:  -0.02060807   0.00770886   0.00682121
 37:  -0.00043468   0.01130701   0.00748080
 38:   0.01477970   0.00399648   0.00079802
 39:   0.00272260   0.00239753   0.00247120
 40:   0.00876877   0.01302552  -0.00949077
 41:  -0.01986937  -0.01089047  -0.02248477
 42:   0.01032680   0.00573101  -0.00235087
 43:   0.01871950   0.00741798   0.00559311
 44:  -0.00447506  -0.00826203   0.02337006
 45:  -0.00510196   0.00996351   0.00819762
 46:   0.04121035   0.00431948   0.00716761
 47:  -0.02107801  -0.00773488  -0.05832987
 48:   0.02366821  -0.01749569  -0.02074151
 49:  -0.01322207  -0.02217001   0.02797229
 50:   0.00278014  -0.00197458  -0.01265119
 51:  -0.00644131  -0.01769037   0.00022246
 52:  -0.00924282  -0.00908546   0.00156260
 53:  -0.01027920   0.01537604  -0.00566781
 54:  -0.00956556   0.01468332   0.02432054
 55:   0.00679774   0.00571217   0.00395206
 56:  -0.00333844   0.00825534   0.00858644
 57:   0.00076652   0.00723640   0.00065736
 58:   0.00137663   0.00192639   0.00879733
 59:   0.00179014   0.01007107   0.00533685
 60:   0.01699759  -0.01344905   0.03300218
 61:   0.02156937   0.02195859  -0.01016077
 62:   0.01147519   0.02247038  -0.01989382
 63:  -0.01391570   0.01478525  -0.02088409
 64:   0.00789902   0.04565927  -0.03791522
 65:   0.00287874   0.01782099   0.00410408
 66:   0.00061040  -0.00953383   0.00196447
 67:   0.00756127  -0.02104115   0.03693769
 68:   0.00006029   0.00303762  -0.00875056
 69:  -0.01100299  -0.02328919   0.01262881
 70:  -0.01944631   0.01002314  -0.00025091
 71:  -0.01552079  -0.00721646  -0.01235615
 72:  -0.00706041  -0.02672414   0.00649879
 73:   0.00232080  -0.01644067   0.00121179
 74:  -0.00349909  -0.01816833   0.01401957
 75:  -0.01115646  -0.02252388   0.01376340
 76:  -0.00457562  -0.02731259   0.02634141
 77:   0.02371493  -0.01954330  -0.02860453
 78:   0.00187032  -0.02625415  -0.00198397
 79:   0.01059423  -0.00885449   0.01681081
 80:  -0.00996543  -0.01058089  -0.01114574
 81:   0.00289554   0.01276229   0.00084680
 82:  -0.00311084   0.00443853  -0.00608291
 83:   0.00291218   0.01453040   0.00049539
 84:   0.00605993   0.01872593   0.00942193
 85:  -0.00830981  -0.00089678   0.00533139
 86:   0.00654867   0.00978436  -0.00964290
 87:  -0.00901201   0.02552875   0.00090944
 88:   0.01177707   0.02774716   0.00427700
 89:  -0.02160037   0.00250383  -0.02076272

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.279160
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.7 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.273176012152
-------------------------   --------------------


                            ***************************************
                            *     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  = (41.040185, 42.246910 37.692942)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.98558      -0.45305      -0.44837
Nuclear contribution   :     -0.93991       0.36954       0.41774
                        -----------------------------------------
Total Dipole Moment    :      0.04567      -0.08351      -0.03064
                        -----------------------------------------
Magnitude (a.u.)       :      0.09999
Magnitude (Debye)      :      0.25417



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004163     0.001991     0.001772 
Rotational constants in MHz :   124.797311    59.685512    53.129021 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.009694     0.094074    -0.032480 
x,y,z [Debye]:    -0.024639     0.239118    -0.082557 

 

                         *** 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  = (41.040185, 42.246910 37.692942)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.98388      -0.45217      -0.44915
Nuclear contribution   :     -0.93991       0.36954       0.41774
                        -----------------------------------------
Total Dipole Moment    :      0.04398      -0.08263      -0.03141
                        -----------------------------------------
Magnitude (a.u.)       :      0.09873
Magnitude (Debye)      :      0.25096



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004163     0.001991     0.001772 
Rotational constants in MHz :   124.797311    59.685512    53.129021 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.011039     0.092520    -0.032660 
x,y,z [Debye]:    -0.028060     0.235166    -0.083015 

 

                           *** 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  = (41.040185, 42.246910 37.692942)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.95051      -0.42654      -0.44676
Nuclear contribution   :     -0.93991       0.36954       0.41774
                        -----------------------------------------
Total Dipole Moment    :      0.01061      -0.05700      -0.02902
                        -----------------------------------------
Magnitude (a.u.)       :      0.06484
Magnitude (Debye)      :      0.16481



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004163     0.001991     0.001772 
Rotational constants in MHz :   124.797311    59.685512    53.129021 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.026720     0.055032    -0.021486 
x,y,z [Debye]:    -0.067917     0.139879    -0.054612 

 

Timings for individual modules:

Sum of individual times         ...     2043.842 sec (=  34.064 min)
GTO integral calculation        ...        5.703 sec (=   0.095 min)   0.3 %
SCF iterations                  ...      247.704 sec (=   4.128 min)  12.1 %
MP2 module                      ...     1790.436 sec (=  29.841 min)  87.6 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 10 seconds 268 msec
