
                                 *****************
                                 * 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  17.47  22.08  18.01  #1
| 14>   C  16.73  22.92  16.85  #2
| 15>   C  15.59  22.04  16.29  #3
| 16>   C  15.57  20.69  17.18  #4
| 17>   C  16.82  20.72  18.11  #5
| 18>   H  17.36  22.55  18.96  #6
| 19>   H  18.53  22.14  17.9  #7
| 20>   H  17.48  23.2  16.15  #8
| 21>   H  16.28  23.81  17.26  #9
| 22>   H  15.64  21.86  15.22  #10
| 23>   H  14.63  22.58  16.34  #11
| 24>   H  15.58  19.77  16.54  #12
| 25>   H  14.68  20.7  17.79  #13
| 26>   H  17.56  19.93  17.74  #14
| 27>   H  16.61  20.38  19.12  #15
| 28>   C  19.78  19.22  13.56  #16
| 29>   C  19.79  20.64  12.9  #17
| 30>   C  19.37  21.7  13.95  #18
| 31>   C  19.14  20.96  15.29  #19
| 32>   C  19.54  19.46  15.04  #20
| 33>   H  20.76  18.78  13.37  #21
| 34>   H  18.95  18.62  13.28  #22
| 35>   H  19.04  20.63  12.11  #23
| 36>   H  20.77  20.82  12.46  #24
| 37>   H  18.42  22.14  13.66  #25
| 38>   H  20  22.55  14  #26
| 39>   H  18.15  21.14  15.71  #27
| 40>   H  19.92  21.24  16.04  #28
| 41>   H  18.74  18.78  15.41  #29
| 42>   H  20.44  19.17  15.6  #30
| 43>   C  17.42  26.13  13.51  #31
| 44>   C  17.26  27.37  14.4  #32
| 45>   C  16.34  27.11  15.63  #33
| 46>   C  15.5  26.03  15.09  #34
| 47>   C  16.34  25.15  14.08  #35
| 48>   H  18.41  25.63  13.55  #36
| 49>   H  17.04  26.2  12.5  #37
| 50>   H  16.73  28.14  13.9  #38
| 51>   H  18.17  27.74  14.77  #39
| 52>   H  15.75  28.07  15.82  #40
| 53>   H  16.91  26.71  16.45  #41
| 54>   H  14.67  26.56  14.66  #42
| 55>   H  15.13  25.35  15.87  #43
| 56>   H  15.7  24.79  13.22  #44
| 57>   H  16.85  24.32  14.53  #45
| 58>   C  20.19  24.49  9.94  #46
| 59>   C  20.25  23.06  9.47  #47
| 60>   C  18.91  22.58  9.34  #48
| 61>   C  17.95  23.77  9.35  #49
| 62>   C  18.72  24.87  10.13  #50
| 63>   H  20.68  25.1  9.14  #51
| 64>   H  20.72  24.76  10.83  #52
| 65>   H  20.81  22.45  10.2  #53
| 66>   H  20.87  22.95  8.55  #54
| 67>   H  18.63  21.89  10.18  #55
| 68>   H  18.7  22.05  8.37  #56
| 69>   H  17.04  23.46  9.78  #57
| 70>   H  17.72  23.97  8.33  #58
| 71>   H  18.37  24.91  11.13  #59
| 72>   H  18.5  25.84  9.72  #60
| 73>   C  19.81  24.72  16.75  #61
| 74>   C  20.73  25.64  16.01  #62
| 75>   C  20.68  26.95  16.72  #63
| 76>   C  19.54  26.93  17.76  #64
| 77>   C  19.08  25.5  17.91  #65
| 78>   H  20.33  23.82  17.1  #66
| 79>   H  19.11  24.26  16.06  #67
| 80>   H  20.65  25.75  14.95  #68
| 81>   H  21.72  25.14  16.12  #69
| 82>   H  20.58  27.79  16.07  #70
| 83>   H  21.61  27  17.23  #71
| 84>   H  18.67  27.61  17.56  #72
| 85>   H  19.8  27.35  18.71  #73
| 86>   H  18  25.5  17.68  #74
| 87>   H  19.27  25.17  18.93  #75
| 88>   C  20.03  16.84  10.41  #76
| 89>   C  21.01  17.85  9.98  #77
| 90>   C  20.17  19.18  9.63  #78
| 91>   C  18.68  18.75  9.69  #79
| 92>   C  18.59  17.33  10.16  #80
| 93>   H  20.24  16.85  11.48  #81
| 94>   H  20.15  15.91  10.01  #82
| 95>   H  21.61  17.63  9.07  #83
| 96>   H  21.6  18.07  10.84  #84
| 97>   H  20.51  19.61  8.64  #85
| 98>   H  20.47  19.91  10.35  #86
| 99>   H  18.24  18.96  8.72  #87
|100>   H  17.98  19.43  10.25  #88
|101>   H  17.98  16.82  9.37  #89
|102>   H  17.97  17.15  11.11  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     17.470000   22.080000   18.010000
  C     16.730000   22.920000   16.850000
  C     15.590000   22.040000   16.290000
  C     15.570000   20.690000   17.180000
  C     16.820000   20.720000   18.110000
  H     17.360000   22.550000   18.960000
  H     18.530000   22.140000   17.900000
  H     17.480000   23.200000   16.150000
  H     16.280000   23.810000   17.260000
  H     15.640000   21.860000   15.220000
  H     14.630000   22.580000   16.340000
  H     15.580000   19.770000   16.540000
  H     14.680000   20.700000   17.790000
  H     17.560000   19.930000   17.740000
  H     16.610000   20.380000   19.120000
  C     19.780000   19.220000   13.560000
  C     19.790000   20.640000   12.900000
  C     19.370000   21.700000   13.950000
  C     19.140000   20.960000   15.290000
  C     19.540000   19.460000   15.040000
  H     20.760000   18.780000   13.370000
  H     18.950000   18.620000   13.280000
  H     19.040000   20.630000   12.110000
  H     20.770000   20.820000   12.460000
  H     18.420000   22.140000   13.660000
  H     20.000000   22.550000   14.000000
  H     18.150000   21.140000   15.710000
  H     19.920000   21.240000   16.040000
  H     18.740000   18.780000   15.410000
  H     20.440000   19.170000   15.600000
  C     17.420000   26.130000   13.510000
  C     17.260000   27.370000   14.400000
  C     16.340000   27.110000   15.630000
  C     15.500000   26.030000   15.090000
  C     16.340000   25.150000   14.080000
  H     18.410000   25.630000   13.550000
  H     17.040000   26.200000   12.500000
  H     16.730000   28.140000   13.900000
  H     18.170000   27.740000   14.770000
  H     15.750000   28.070000   15.820000
  H     16.910000   26.710000   16.450000
  H     14.670000   26.560000   14.660000
  H     15.130000   25.350000   15.870000
  H     15.700000   24.790000   13.220000
  H     16.850000   24.320000   14.530000
  C     20.190000   24.490000    9.940000
  C     20.250000   23.060000    9.470000
  C     18.910000   22.580000    9.340000
  C     17.950000   23.770000    9.350000
  C     18.720000   24.870000   10.130000
  H     20.680000   25.100000    9.140000
  H     20.720000   24.760000   10.830000
  H     20.810000   22.450000   10.200000
  H     20.870000   22.950000    8.550000
  H     18.630000   21.890000   10.180000
  H     18.700000   22.050000    8.370000
  H     17.040000   23.460000    9.780000
  H     17.720000   23.970000    8.330000
  H     18.370000   24.910000   11.130000
  H     18.500000   25.840000    9.720000
  C     19.810000   24.720000   16.750000
  C     20.730000   25.640000   16.010000
  C     20.680000   26.950000   16.720000
  C     19.540000   26.930000   17.760000
  C     19.080000   25.500000   17.910000
  H     20.330000   23.820000   17.100000
  H     19.110000   24.260000   16.060000
  H     20.650000   25.750000   14.950000
  H     21.720000   25.140000   16.120000
  H     20.580000   27.790000   16.070000
  H     21.610000   27.000000   17.230000
  H     18.670000   27.610000   17.560000
  H     19.800000   27.350000   18.710000
  H     18.000000   25.500000   17.680000
  H     19.270000   25.170000   18.930000
  C     20.030000   16.840000   10.410000
  C     21.010000   17.850000    9.980000
  C     20.170000   19.180000    9.630000
  C     18.680000   18.750000    9.690000
  C     18.590000   17.330000   10.160000
  H     20.240000   16.850000   11.480000
  H     20.150000   15.910000   10.010000
  H     21.610000   17.630000    9.070000
  H     21.600000   18.070000   10.840000
  H     20.510000   19.610000    8.640000
  H     20.470000   19.910000   10.350000
  H     18.240000   18.960000    8.720000
  H     17.980000   19.430000   10.250000
  H     17.980000   16.820000    9.370000
  H     17.970000   17.150000   11.110000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   33.013516   41.725153   34.033968
   1 C     6.0000    0    12.011   31.615118   43.312523   31.841885
   2 C     6.0000    0    12.011   29.460830   41.649564   30.783639
   3 C     6.0000    0    12.011   29.423036   39.098434   32.465495
   4 C     6.0000    0    12.011   31.785194   39.155125   34.222940
   5 H     1.0000    0     1.008   32.805646   42.613324   35.829207
   6 H     1.0000    0     1.008   35.016625   41.838537   33.826098
   7 H     1.0000    0     1.008   33.032413   43.841646   30.519077
   8 H     1.0000    0     1.008   30.764741   44.994379   32.616673
   9 H     1.0000    0     1.008   29.555317   41.309413   28.761632
  10 H     1.0000    0     1.008   27.646693   42.670016   30.878125
  11 H     1.0000    0     1.008   29.441933   37.359886   31.256070
  12 H     1.0000    0     1.008   27.741180   39.117331   33.618228
  13 H     1.0000    0     1.008   33.183591   37.662242   33.523742
  14 H     1.0000    0     1.008   31.388351   38.512619   36.131564
  15 C     6.0000    0    12.011   37.378783   36.320536   25.624686
  16 C     6.0000    0    12.011   37.397680   39.003947   24.377467
  17 C     6.0000    0    12.011   36.603995   41.007057   26.361680
  18 C     6.0000    0    12.011   36.169358   39.608660   28.893913
  19 C     6.0000    0    12.011   36.925249   36.774071   28.421481
  20 H     1.0000    0     1.008   39.230715   35.489057   25.265638
  21 H     1.0000    0     1.008   35.810310   35.186701   25.095563
  22 H     1.0000    0     1.008   35.980386   38.985050   22.884583
  23 H     1.0000    0     1.008   39.249612   39.344098   23.545988
  24 H     1.0000    0     1.008   34.808755   41.838537   25.813659
  25 H     1.0000    0     1.008   37.794523   42.613324   26.456166
  26 H     1.0000    0     1.008   34.298529   39.948810   29.687598
  27 H     1.0000    0     1.008   37.643345   40.137783   30.311207
  28 H     1.0000    0     1.008   35.413468   35.489057   29.120680
  29 H     1.0000    0     1.008   38.626002   36.226050   29.479728
  30 C     6.0000    0    12.011   32.919029   49.378544   25.530200
  31 C     6.0000    0    12.011   32.616673   51.721804   27.212056
  32 C     6.0000    0    12.011   30.878125   51.230475   29.536419
  33 C     6.0000    0    12.011   29.290755   49.189571   28.515967
  34 C     6.0000    0    12.011   30.878125   47.526612   26.607344
  35 H     1.0000    0     1.008   34.789858   48.433681   25.605789
  36 H     1.0000    0     1.008   32.200933   49.510825   23.621577
  37 H     1.0000    0     1.008   31.615118   53.176893   26.267193
  38 H     1.0000    0     1.008   34.336324   52.421003   27.911255
  39 H     1.0000    0     1.008   29.763187   53.044613   29.895467
  40 H     1.0000    0     1.008   31.955269   50.474585   31.085995
  41 H     1.0000    0     1.008   27.722282   50.191126   27.703385
  42 H     1.0000    0     1.008   28.591556   47.904557   29.989954
  43 H     1.0000    0     1.008   29.668700   46.846311   24.982179
  44 H     1.0000    0     1.008   31.841885   45.958140   27.457721
  45 C     6.0000    0    12.011   38.153571   46.279393   18.783878
  46 C     6.0000    0    12.011   38.266954   43.577085   17.895706
  47 C     6.0000    0    12.011   35.734721   42.670016   17.650042
  48 C     6.0000    0    12.011   33.920584   44.918790   17.668939
  49 C     6.0000    0    12.011   35.375673   46.997489   19.142926
  50 H     1.0000    0     1.008   39.079536   47.432126   17.272097
  51 H     1.0000    0     1.008   39.155125   46.789619   20.465734
  52 H     1.0000    0     1.008   39.325201   42.424352   19.275207
  53 H     1.0000    0     1.008   39.438584   43.369215   16.157158
  54 H     1.0000    0     1.008   35.205598   41.366105   19.237412
  55 H     1.0000    0     1.008   35.337879   41.668461   15.817008
  56 H     1.0000    0     1.008   32.200933   44.332975   18.481522
  57 H     1.0000    0     1.008   33.485947   45.296735   15.741419
  58 H     1.0000    0     1.008   34.714269   47.073078   21.032652
  59 H     1.0000    0     1.008   34.959933   48.830523   18.368138
  60 C     6.0000    0    12.011   37.435475   46.714030   31.652913
  61 C     6.0000    0    12.011   39.174023   48.452578   30.254515
  62 C     6.0000    0    12.011   39.079536   50.928119   31.596221
  63 C     6.0000    0    12.011   36.925249   50.890325   33.561536
  64 C     6.0000    0    12.011   36.055975   48.188016   33.844995
  65 H     1.0000    0     1.008   38.418132   45.013277   32.314317
  66 H     1.0000    0     1.008   36.112666   45.844756   30.349002
  67 H     1.0000    0     1.008   39.022845   48.660448   28.251406
  68 H     1.0000    0     1.008   41.044852   47.507715   30.462385
  69 H     1.0000    0     1.008   38.890564   52.515489   30.367899
  70 H     1.0000    0     1.008   40.836982   51.022606   32.559981
  71 H     1.0000    0     1.008   35.281187   52.175339   33.183591
  72 H     1.0000    0     1.008   37.416577   51.684010   35.356776
  73 H     1.0000    0     1.008   34.015070   48.188016   33.410358
  74 H     1.0000    0     1.008   36.415023   47.564407   35.772516
  75 C     6.0000    0    12.011   37.851214   31.822988   19.672049
  76 C     6.0000    0    12.011   39.703146   33.731611   18.859467
  77 C     6.0000    0    12.011   38.115776   36.244947   18.198063
  78 C     6.0000    0    12.011   35.300084   35.432365   18.311446
  79 C     6.0000    0    12.011   35.130009   32.748954   19.199618
  80 H     1.0000    0     1.008   38.248057   31.841885   21.694056
  81 H     1.0000    0     1.008   38.077982   30.065543   18.916159
  82 H     1.0000    0     1.008   40.836982   33.315872   17.139816
  83 H     1.0000    0     1.008   40.818084   34.147351   20.484631
  84 H     1.0000    0     1.008   38.758283   37.057529   16.327234
  85 H     1.0000    0     1.008   38.682694   37.624447   19.558665
  86 H     1.0000    0     1.008   34.468605   35.829207   16.478412
  87 H     1.0000    0     1.008   33.977276   36.717379   19.369693
  88 H     1.0000    0     1.008   33.977276   31.785194   17.706734
  89 H     1.0000    0     1.008   33.958379   32.408803   20.994857

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.612079402511     0.00000000     0.00000000
 C      2   1   0     1.545186072937   107.61949646     0.00000000
 C      3   2   1     1.617096162880   106.56522100     3.67486347
 C      1   2   3     1.510662106495   108.61579051     1.76559726
 H      1   2   3     1.065598423422   111.36432352   244.08853420
 H      1   2   3     1.067379969833   110.63506533   134.09564253
 H      2   1   3     1.063437821408   106.68480756   235.38458288
 H      2   1   3     1.078285676433   110.36777092   116.97724940
 H      3   2   1     1.086185987757   114.67252919   236.73851344
 H      3   2   1     1.102587864979   110.30446595   125.35283180
 H      4   3   2     1.120758671615   111.77080245   230.83869117
 H      4   3   2     1.079027339783   108.27639353   109.84409364
 H      5   1   2     1.143940557896   108.78214534   110.98198734
 H      5   1   2     1.086185987757   115.24847165   224.88661818
 C     14   5   1     4.785906392733   133.23657227   299.95515857
 C     16  14   5     1.565918260957   103.68312008    23.76589181
 C     17  16  14     1.550000000000   109.44473849    11.58068028
 C     18  17  16     1.547934107125   107.44285011     1.90208345
 C     16  14   5     1.518420231688    18.54676174   121.99328092
 H     16  14   5     1.090917045426   128.95061272   148.94265868
 H     16  14   5     1.061743848581    87.22286627   269.75941069
 H     17  16  14     1.089357608869   107.03369255   254.63875822
 H     17  16  14     1.089219904335   109.01781472   136.70408591
 H     18  17  16     1.086370102681   109.45710205   245.88135119
 H     18  17  16     1.059197809665   114.81006415   131.92793942
 H     19  18  17     1.090366910723   112.91954429   235.07006286
 H     19  18  17     1.117720895394   110.94207557   111.71339575
 H     20  16  14     1.113238518917   109.93730327    45.46087148
 H     20  16  14     1.098954048175   108.99756207   159.98685537
 C      8   2   1     3.944375742751   128.71327135   201.35970707
 C     31   8   2     1.534698667491   102.33522426    60.43390093
 C     32  31   8     1.557851084026   112.61854706   323.57549651
 C     33  32  31     1.470918080656    99.78400991   333.20170446
 C     31   8   2     1.565790535161    45.72668397   324.39847848
 H     31   8   2     1.109819805194    68.13908802   173.59199602
 H     31   8   2     1.081387996974   132.73066595   274.03983928
 H     32  31   8     1.060094335425   111.43679722   210.34339835
 H     32  31   8     1.049714246831   113.50454616    85.35984514
 H     33  32  31     1.142716062721   107.21637552   215.79256369
 H     33  32  31     1.075778787670   110.54695811    86.77604988
 H     34  33  32     1.074569681314   103.05363251   268.83592578
 H     34  33  32     1.098954048175   112.70745112   151.23570844
 H     35  31   8     1.130840395458   108.22593396   222.74219786
 H     35  31   8     1.073079680173   107.99584379   341.76613664
 C     36  31   8     4.183312084939   118.11430566   131.66221589
 C     46  36  31     1.506452787179   123.01523694   254.69762110
 C     47  46  36     1.429300528231   108.04848687    60.07573065
 C     48  47  46     1.528986592485   109.06682312    15.23474953
 C     46  36  31     1.530163389969    54.29598135   344.25655101
 H     46  36  31     1.119017426138   130.89721288    73.50778515
 H     46  36  31     1.070467187727    54.86292909   150.73032195
 H     47  46  36     1.103902169578   109.78120840   299.50639028
 H     47  46  36     1.114854250564   111.91751158   186.91250970
 H     48  47  46     1.122541758689   111.85228011   255.24444427
 H     48  47  46     1.125122215584   114.30501226   132.12096521
 H     49  48  47     1.053138167573   108.42741967   211.00599077
 H     49  48  47     1.064565639122   105.99792225    98.64571039
 H     50  46  36     1.060235822824   116.33508733   345.87929736
 H     50  46  36     1.075825264622   111.90344464   106.49043964
 C      8   2   1     2.845926914030   125.39825914   302.15207840
 C     61   8   2     1.496796579365   136.65790442   206.77933913
 C     62  61   8     1.490872227926   106.50028229   120.67007496
 C     63  62  61     1.543243337909   109.53129024   350.07845906
 C     64  63  62     1.509635717648   107.71764451    12.48309555
 H     61   8   2     1.096767979110    90.98394373    82.83280712
 H     61   8   2     1.085218871933    27.31023517   191.34257564
 H     62  61   8     1.068690787833   120.50561973   351.33905586
 H     62  61   8     1.114540263965   102.79309418   238.73288148
 H     63  62  61     1.066817697641   113.88135651   225.67527829
 H     63  62  61     1.061838029080   103.92995784   106.31612558
 H     64  63  62     1.122185367932   116.40659454   247.36380824
 H     64  63  62     1.070747402518   114.42194841   136.34031543
 H     65  64  63     1.104219181141   106.10089967   237.05383808
 H     65  64  63     1.088760763437   109.08797964   116.86874482
 C     22  16  14     3.545659318096   105.01346426   194.19312118
 C     76  22  16     1.471529816212    95.44065683   332.90383531
 C     77  76  22     1.611521020651   106.42657596   296.36926906
 C     78  77  76     1.551966494484   105.27023004   351.57226227
 C     79  78  77     1.498465882161   109.41139988     4.97027477
 H     76  22  16     1.090458619114    42.25166382    69.94069154
 H     76  22  16     1.019460641712   144.23469829   124.13556266
 H     77  76  22     1.111980215651   117.56061884   178.48881346
 H     77  76  22     1.065879918190   105.93426593    50.09127662
 H     78  77  76     1.131635983875   110.30365152   226.57235787
 H     78  77  76     1.068316432524   105.73562332   114.46783088
 H     79  78  77     1.085633455638   107.51607452   238.13355936
 H     79  78  77     1.125166654323   116.68493362   133.80942695
 H     80  79  78     1.120847893338   104.05202286   233.77970857
 H     80  79  78     1.148607853012   116.12590833   121.88413895

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     3.046388576881     0.00000000     0.00000000
 C      2   1   0     2.919978503801   107.61949646     0.00000000
 C      3   2   1     3.055868880057   106.56522100     3.67486347
 C      1   2   3     2.854737662168   108.61579051     1.76559726
 H      1   2   3     2.013689189006   111.36432352   244.08853420
 H      1   2   3     2.017055823817   110.63506533   134.09564253
 H      2   1   3     2.009606242914   106.68480756   235.38458288
 H      2   1   3     2.037664622588   110.36777092   116.97724940
 H      3   2   1     2.052594047364   114.67252919   236.73851344
 H      3   2   1     2.083589103396   110.30446595   125.35283180
 H      4   3   2     2.117926951570   111.77080245   230.83869117
 H      4   3   2     2.039066163204   108.27639353   109.84409364
 H      5   1   2     2.161734367909   108.78214534   110.98198734
 H      5   1   2     2.052594047364   115.24847165   224.88661818
 C     14   5   1     9.044052384848   133.23657227   299.95515857
 C     16  14   5     2.959156661316   103.68312008    23.76589181
 C     17  16  14     2.929075507578   109.44473849    11.58068028
 C     18  17  16     2.925171535822   107.44285011     1.90208345
 C     16  14   5     2.869398394096    18.54676174   121.99328092
 H     16  14   5     2.061534450681   128.95061272   148.94265868
 H     16  14   5     2.006405098194    87.22286627   269.75941069
 H     17  16  14     2.058587542665   107.03369255   254.63875822
 H     17  16  14     2.058327318809   109.01781472   136.70408591
 H     18  17  16     2.052941974148   109.45710205   245.88135119
 H     18  17  16     2.001593781917   114.81006415   131.92793942
 H     19  18  17     2.060494846757   112.91954429   235.07006286
 H     19  18  17     2.112186386456   110.94207557   111.71339575
 H     20  16  14     2.103715922485   109.93730327    45.46087148
 H     20  16  14     2.076722184815   108.99756207   159.98685537
 C      8   2   1     7.453789923081   128.71327135   201.35970707
 C     31   8   2     2.900160179653   102.33522426    60.43390093
 C     32  31   8     2.943911906241   112.61854706   323.57549651
 C     33  32  31     2.779632337872    99.78400991   333.20170446
 C     31   8   2     2.958915294540    45.72668397   324.39847848
 H     31   8   2     2.097255489818    68.13908802   173.59199602
 H     31   8   2     2.043527158791   132.73066595   274.03983928
 H     32  31   8     2.003287970074   111.43679722   210.34339835
 H     32  31   8     1.983672445386   113.50454616    85.35984514
 H     33  32  31     2.159420407375   107.21637552   215.79256369
 H     33  32  31     2.032927289377   110.54695811    86.77604988
 H     34  33  32     2.030642409499   103.05363251   268.83592578
 H     34  33  32     2.076722184815   112.70745112   151.23570844
 H     35  31   8     2.136978648591   108.22593396   222.74219786
 H     35  31   8     2.027826715403   107.99584379   341.76613664
 C     36  31   8     7.905314173259   118.11430566   131.66221589
 C     46  36  31     2.846783201451   123.01523694   254.69762110
 C     47  46  36     2.700986561425   108.04848687    60.07573065
 C     48  47  46     2.889365922235   109.06682312    15.23474953
 C     46  36  31     2.891589747193    54.29598135   344.25655101
 H     46  36  31     2.114636474486   130.89721288    73.50778515
 H     46  36  31     2.022889820153    54.86292909   150.73032195
 H     47  46  36     2.086072779145   109.78120840   299.50639028
 H     47  46  36     2.106769212803   111.91751158   186.91250970
 H     48  47  46     2.121296497812   111.85228011   255.24444427
 H     48  47  46     2.126172854644   114.30501226   132.12096521
 H     49  48  47     1.990142717894   108.42741967   211.00599077
 H     49  48  47     2.011737509524   105.99792225    98.64571039
 H     50  46  36     2.003555342511   116.33508733   345.87929736
 H     50  46  36     2.033015118090   111.90344464   106.49043964
 C      8   2   1     5.378022464672   125.39825914   302.15207840
 C     61   8   2     2.828535613191   136.65790442   206.77933913
 C     62  61   8     2.817340211449   106.50028229   120.67007496
 C     63  62  61     2.916307266646   109.53129024   350.07845906
 C     64  63  62     2.852798068341   107.71764451    12.48309555
 H     61   8   2     2.072591112971    90.98394373    82.83280712
 H     61   8   2     2.050766463317    27.31023517   191.34257564
 H     62  61   8     2.019532910850   120.50561973   351.33905586
 H     62  61   8     2.106175864123   102.79309418   238.73288148
 H     63  62  61     2.015993283362   113.88135651   225.67527829
 H     63  62  61     2.006583073543   103.92995784   106.31612558
 H     64  63  62     2.120623016885   116.40659454   247.36380824
 H     64  63  62     2.023419349367   114.42194841   136.34031543
 H     65  64  63     2.086671844180   106.10089967   237.05383808
 H     65  64  63     2.057459668255   109.08797964   116.86874482
 C     22  16  14     6.700325075387   105.01346426   194.19312118
 C     76  22  16     2.780788350540    95.44065683   332.90383531
 C     77  76  22     3.045333388088   106.42657596   296.36926906
 C     78  77  76     2.932791643596   105.27023004   351.57226227
 C     79  78  77     2.831690138309   109.41139988     4.97027477
 H     76  22  16     2.060668150499    42.25166382    69.94069154
 H     76  22  16     1.926501417147   144.23469829   124.13556266
 H     77  76  22     2.101338073920   117.56061884   178.48881346
 H     77  76  22     2.014221137025   105.93426593    50.09127662
 H     78  77  76     2.138482092814   110.30365152   226.57235787
 H     78  77  76     2.018825481837   105.73562332   114.46783088
 H     79  78  77     2.051549912978   107.51607452   238.13355936
 H     79  78  77     2.126256831691   116.68493362   133.80942695
 H     80  79  78     2.118095556191   104.05202286   233.77970857
 H     80  79  78     2.170554277463   116.12590833   121.88413895

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.8 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     92106
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    167355
          la=0 lb=0:  31909 shell pairs
          la=1 lb=0:  28929 shell pairs
          la=1 lb=1:   6605 shell pairs
          la=2 lb=0:  10809 shell pairs
          la=2 lb=1:   4844 shell pairs
          la=2 lb=2:    921 shell pairs
          la=3 lb=0:   4911 shell pairs
          la=3 lb=1:   2214 shell pairs
          la=3 lb=2:    788 shell pairs
          la=3 lb=3:    176 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=   3137.411239499802 Eh

SHARK setup successfully completed in   3.1 seconds

Maximum memory used throughout the entire GTOINT-calculation: 128.5 MB


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

------------
SCF SETTINGS
------------
Hamiltonian:
 Ab initio Hamiltonian  Method          .... Hartree-Fock(GTOs)
 RI-approximation to the Coulomb term is turned on
   Number of AuxJ basis functions       .... 2130
   RIJ-COSX (HFX calculated with COS-X)).... on


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   3137.4112394998 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 4.730e-05
Time for diagonalization                   ...    0.251 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.239 sec
Total time needed                          ...    0.501 sec

Time for model grid setup =    0.862 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 (   1.4 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.0 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46488
Total number of batches                      ...      781
Average number of points per batch           ...       59
Average number of grid points per atom       ...      517
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                  ...    94392
Total number of batches                      ...     1519
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1049
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                  ...   203128
Total number of batches                      ...     3219
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2257
UseSFitting                                  ... on

Time for X-Grid setup             =    4.324 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3859422907   0.000000000000 0.03396242  0.00044418  0.2276194 0.7000
  1  -1170.0269918463  -0.641049555551 0.02589766  0.00035639  0.1625463 0.7000
                               ***Turning on DIIS***
  2  -1170.4048196542  -0.377827807873 0.01909483  0.00023936  0.1206470 0.7000
  3  -1174.8164645872  -4.411644933039 0.04823658  0.00053178  0.0890891 0.0000
  4  -1170.9558116391   3.860652948080 0.00619088  0.00009528  0.0077688 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  -1171.20545546  -0.2496438207  0.000900  0.000900  0.002548  0.000043
               *** Restarting incremental Fock matrix formation ***
  6  -1171.17852531   0.0269301504  0.000321  0.000408  0.003137  0.000044
  7  -1171.17865350  -0.0001281882  0.000109  0.000221  0.000967  0.000015
  8  -1171.17867289  -0.0000193947  0.000036  0.000036  0.000356  0.000005
  9  -1171.17867418  -0.0000012919  0.000010  0.000010  0.000044  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.691524619 Eh
New exchange energy                            =   -177.691589163 Eh
Exchange energy change after final integration =     -0.000064545 Eh
Total energy after final integration           =  -1171.178738712 Eh
Final COS-X integration done in                =    50.854 sec

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

Total Energy       :        -1171.17873871 Eh          -31869.39369 eV

Components:
Nuclear Repulsion  :         3137.41123950 Eh           85373.30012 eV
Electronic Energy  :        -4308.58997821 Eh         -117242.69381 eV
One Electron Energy:        -7827.59502542 Eh         -212999.68934 eV
Two Electron Energy:         3519.00504721 Eh           95756.99553 eV
Max COSX asymmetry :            0.00000578 Eh               0.00016 eV

Virial components:
Potential Energy   :        -2342.37972497 Eh          -63739.39276 eV
Kinetic Energy     :         1171.20098626 Eh           31869.99908 eV
Virial Ratio       :            1.99998100


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

  Last Energy change         ...    1.7119e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.7756e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.8834e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.1364e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.2070e-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     -11.220420      -305.3231 
   1   2.0000     -11.216909      -305.2276 
   2   2.0000     -11.215399      -305.1865 
   3   2.0000     -11.213941      -305.1468 
   4   2.0000     -11.213371      -305.1313 
   5   2.0000     -11.213130      -305.1248 
   6   2.0000     -11.212104      -305.0969 
   7   2.0000     -11.210679      -305.0581 
   8   2.0000     -11.210441      -305.0516 
   9   2.0000     -11.210420      -305.0510 
  10   2.0000     -11.210310      -305.0480 
  11   2.0000     -11.209265      -305.0196 
  12   2.0000     -11.208965      -305.0114 
  13   2.0000     -11.208459      -304.9977 
  14   2.0000     -11.208136      -304.9889 
  15   2.0000     -11.207385      -304.9684 
  16   2.0000     -11.205630      -304.9207 
  17   2.0000     -11.205308      -304.9119 
  18   2.0000     -11.204622      -304.8933 
  19   2.0000     -11.204322      -304.8851 
  20   2.0000     -11.204170      -304.8810 
  21   2.0000     -11.202922      -304.8470 
  22   2.0000     -11.202836      -304.8447 
  23   2.0000     -11.201223      -304.8008 
  24   2.0000     -11.200693      -304.7863 
  25   2.0000     -11.200662      -304.7855 
  26   2.0000     -11.200000      -304.7675 
  27   2.0000     -11.199442      -304.7523 
  28   2.0000     -11.195255      -304.6384 
  29   2.0000     -11.194304      -304.6125 
  30   2.0000      -1.123258       -30.5654 
  31   2.0000      -1.117757       -30.4157 
  32   2.0000      -1.113872       -30.3100 
  33   2.0000      -1.108472       -30.1630 
  34   2.0000      -1.101817       -29.9820 
  35   2.0000      -1.091318       -29.6963 
  36   2.0000      -0.977375       -26.5957 
  37   2.0000      -0.972597       -26.4657 
  38   2.0000      -0.971247       -26.4290 
  39   2.0000      -0.967723       -26.3331 
  40   2.0000      -0.967008       -26.3136 
  41   2.0000      -0.963554       -26.2196 
  42   2.0000      -0.960904       -26.1475 
  43   2.0000      -0.958551       -26.0835 
  44   2.0000      -0.952834       -25.9279 
  45   2.0000      -0.948047       -25.7977 
  46   2.0000      -0.946558       -25.7571 
  47   2.0000      -0.945611       -25.7314 
  48   2.0000      -0.784931       -21.3591 
  49   2.0000      -0.781954       -21.2780 
  50   2.0000      -0.778793       -21.1920 
  51   2.0000      -0.774764       -21.0824 
  52   2.0000      -0.773113       -21.0375 
  53   2.0000      -0.769890       -20.9498 
  54   2.0000      -0.769212       -20.9313 
  55   2.0000      -0.766409       -20.8550 
  56   2.0000      -0.764298       -20.7976 
  57   2.0000      -0.763024       -20.7629 
  58   2.0000      -0.761939       -20.7334 
  59   2.0000      -0.752327       -20.4719 
  60   2.0000      -0.671450       -18.2711 
  61   2.0000      -0.661651       -18.0045 
  62   2.0000      -0.658128       -17.9086 
  63   2.0000      -0.655349       -17.8330 
  64   2.0000      -0.653941       -17.7946 
  65   2.0000      -0.652346       -17.7512 
  66   2.0000      -0.648647       -17.6506 
  67   2.0000      -0.647539       -17.6204 
  68   2.0000      -0.639240       -17.3946 
  69   2.0000      -0.634629       -17.2691 
  70   2.0000      -0.629219       -17.1219 
  71   2.0000      -0.623834       -16.9754 
  72   2.0000      -0.597445       -16.2573 
  73   2.0000      -0.582054       -15.8385 
  74   2.0000      -0.576463       -15.6864 
  75   2.0000      -0.573157       -15.5964 
  76   2.0000      -0.569856       -15.5066 
  77   2.0000      -0.569199       -15.4887 
  78   2.0000      -0.568203       -15.4616 
  79   2.0000      -0.566058       -15.4032 
  80   2.0000      -0.563409       -15.3311 
  81   2.0000      -0.558520       -15.1981 
  82   2.0000      -0.557692       -15.1756 
  83   2.0000      -0.556441       -15.1415 
  84   2.0000      -0.494995       -13.4695 
  85   2.0000      -0.494086       -13.4448 
  86   2.0000      -0.491955       -13.3868 
  87   2.0000      -0.491627       -13.3778 
  88   2.0000      -0.488893       -13.3034 
  89   2.0000      -0.488687       -13.2978 
  90   2.0000      -0.481654       -13.1065 
  91   2.0000      -0.481398       -13.0995 
  92   2.0000      -0.477680       -12.9983 
  93   2.0000      -0.476231       -12.9589 
  94   2.0000      -0.475357       -12.9351 
  95   2.0000      -0.474053       -12.8996 
  96   2.0000      -0.472810       -12.8658 
  97   2.0000      -0.471456       -12.8290 
  98   2.0000      -0.468539       -12.7496 
  99   2.0000      -0.468162       -12.7393 
 100   2.0000      -0.467086       -12.7101 
 101   2.0000      -0.464629       -12.6432 
 102   2.0000      -0.461437       -12.5563 
 103   2.0000      -0.458125       -12.4662 
 104   2.0000      -0.453920       -12.3518 
 105   2.0000      -0.452441       -12.3115 
 106   2.0000      -0.450679       -12.2636 
 107   2.0000      -0.447654       -12.1813 
 108   2.0000      -0.445828       -12.1316 
 109   2.0000      -0.443383       -12.0651 
 110   2.0000      -0.441428       -12.0119 
 111   2.0000      -0.436579       -11.8799 
 112   2.0000      -0.435033       -11.8379 
 113   2.0000      -0.433558       -11.7977 
 114   2.0000      -0.432007       -11.7555 
 115   2.0000      -0.428282       -11.6541 
 116   2.0000      -0.427517       -11.6333 
 117   2.0000      -0.423113       -11.5135 
 118   2.0000      -0.422886       -11.5073 
 119   2.0000      -0.414825       -11.2880 
 120   0.0000       0.106182         2.8893 
 121   0.0000       0.125177         3.4063 
 122   0.0000       0.129186         3.5153 
 123   0.0000       0.132150         3.5960 
 124   0.0000       0.140222         3.8156 
 125   0.0000       0.144076         3.9205 
 126   0.0000       0.146928         3.9981 
 127   0.0000       0.150137         4.0854 
 128   0.0000       0.155722         4.2374 
 129   0.0000       0.162283         4.4160 
 130   0.0000       0.165005         4.4900 
 131   0.0000       0.170081         4.6281 
 132   0.0000       0.171289         4.6610 
 133   0.0000       0.172709         4.6997 
 134   0.0000       0.175168         4.7666 
 135   0.0000       0.183603         4.9961 
 136   0.0000       0.185711         5.0535 
 137   0.0000       0.186795         5.0830 
 138   0.0000       0.188683         5.1343 
 139   0.0000       0.189132         5.1466 
 140   0.0000       0.194318         5.2877 
 141   0.0000       0.195353         5.3158 
 142   0.0000       0.199664         5.4331 
 143   0.0000       0.201099         5.4722 
 144   0.0000       0.203938         5.5494 
 145   0.0000       0.207030         5.6336 
 146   0.0000       0.209735         5.7072 
 147   0.0000       0.210972         5.7408 
 148   0.0000       0.217905         5.9295 
 149   0.0000       0.223346         6.0776 
 150   0.0000       0.225382         6.1330 
 151   0.0000       0.232107         6.3159 
 152   0.0000       0.233211         6.3460 
 153   0.0000       0.238162         6.4807 
 154   0.0000       0.244364         6.6495 
 155   0.0000       0.245078         6.6689 
 156   0.0000       0.246371         6.7041 
 157   0.0000       0.250198         6.8082 
 158   0.0000       0.252270         6.8646 
 159   0.0000       0.257100         6.9961 
 160   0.0000       0.260293         7.0829 
 161   0.0000       0.262346         7.1388 
 162   0.0000       0.263773         7.1776 
 163   0.0000       0.266223         7.2443 
 164   0.0000       0.269421         7.3313 
 165   0.0000       0.271371         7.3844 
 166   0.0000       0.271786         7.3957 
 167   0.0000       0.274441         7.4679 
 168   0.0000       0.276599         7.5266 
 169   0.0000       0.279988         7.6189 
 170   0.0000       0.282410         7.6848 
 171   0.0000       0.284828         7.7506 
 172   0.0000       0.288140         7.8407 
 173   0.0000       0.289053         7.8655 
 174   0.0000       0.290824         7.9137 
 175   0.0000       0.294687         8.0188 
 176   0.0000       0.296222         8.0606 
 177   0.0000       0.299218         8.1421 
 178   0.0000       0.304019         8.2728 
 179   0.0000       0.307109         8.3569 
 180   0.0000       0.311779         8.4839 
 181   0.0000       0.312329         8.4989 
 182   0.0000       0.315824         8.5940 
 183   0.0000       0.316446         8.6109 
 184   0.0000       0.317538         8.6407 
 185   0.0000       0.320307         8.7160 
 186   0.0000       0.324031         8.8173 
 187   0.0000       0.325844         8.8667 
 188   0.0000       0.330167         8.9843 
 189   0.0000       0.333111         9.0644 
 190   0.0000       0.337038         9.1713 
 191   0.0000       0.340909         9.2766 
 192   0.0000       0.342117         9.3095 
 193   0.0000       0.345113         9.3910 
 194   0.0000       0.348845         9.4926 
 195   0.0000       0.349276         9.5043 
 196   0.0000       0.350888         9.5481 
 197   0.0000       0.353076         9.6077 
 198   0.0000       0.355324         9.6689 
 199   0.0000       0.357369         9.7245 
 200   0.0000       0.361407         9.8344 
 201   0.0000       0.366525         9.9736 
 202   0.0000       0.368747        10.0341 
 203   0.0000       0.373763        10.1706 
 204   0.0000       0.375930        10.2296 
 205   0.0000       0.378228        10.2921 
 206   0.0000       0.379191        10.3183 
 207   0.0000       0.385694        10.4953 
 208   0.0000       0.390857        10.6358 
 209   0.0000       0.395280        10.7561 
 210   0.0000       0.395842        10.7714 
 211   0.0000       0.398396        10.8409 
 212   0.0000       0.400697        10.9035 
 213   0.0000       0.407633        11.0923 
 214   0.0000       0.411696        11.2028 
 215   0.0000       0.417309        11.3556 
 216   0.0000       0.418866        11.3979 
 217   0.0000       0.421793        11.4776 
 218   0.0000       0.426512        11.6060 
 219   0.0000       0.430207        11.7065 
 220   0.0000       0.433282        11.7902 
 221   0.0000       0.438525        11.9329 
 222   0.0000       0.442478        12.0404 
 223   0.0000       0.443843        12.0776 
 224   0.0000       0.450302        12.2533 
 225   0.0000       0.451728        12.2921 
 226   0.0000       0.460236        12.5237 
 227   0.0000       0.462842        12.5946 
 228   0.0000       0.467392        12.7184 
 229   0.0000       0.471382        12.8270 
 230   0.0000       0.476586        12.9686 
 231   0.0000       0.477612        12.9965 
 232   0.0000       0.481947        13.1145 
 233   0.0000       0.487137        13.2557 
 234   0.0000       0.488369        13.2892 
 235   0.0000       0.490824        13.3560 
 236   0.0000       0.493557        13.4304 
 237   0.0000       0.498557        13.5664 
 238   0.0000       0.502534        13.6746 
 239   0.0000       0.504419        13.7259 
 240   0.0000       0.507203        13.8017 
 241   0.0000       0.508163        13.8278 
 242   0.0000       0.511288        13.9128 
 243   0.0000       0.513109        13.9624 
 244   0.0000       0.517005        14.0684 
 245   0.0000       0.522015        14.2048 
 246   0.0000       0.531084        14.4515 
 247   0.0000       0.532938        14.5020 
 248   0.0000       0.535160        14.5624 
 249   0.0000       0.537845        14.6355 
 250   0.0000       0.541044        14.7226 
 251   0.0000       0.543202        14.7813 
 252   0.0000       0.545316        14.8388 
 253   0.0000       0.549533        14.9535 
 254   0.0000       0.554130        15.0786 
 255   0.0000       0.555569        15.1178 
 256   0.0000       0.556775        15.1506 
 257   0.0000       0.561803        15.2874 
 258   0.0000       0.563108        15.3230 
 259   0.0000       0.567328        15.4378 
 260   0.0000       0.568396        15.4668 
 261   0.0000       0.573314        15.6007 
 262   0.0000       0.573650        15.6098 
 263   0.0000       0.576089        15.6762 
 264   0.0000       0.578156        15.7324 
 265   0.0000       0.579515        15.7694 
 266   0.0000       0.581975        15.8364 
 267   0.0000       0.582978        15.8636 
 268   0.0000       0.588153        16.0045 
 269   0.0000       0.590216        16.0606 
 270   0.0000       0.591475        16.0949 
 271   0.0000       0.594441        16.1756 
 272   0.0000       0.595806        16.2127 
 273   0.0000       0.598926        16.2976 
 274   0.0000       0.600875        16.3507 
 275   0.0000       0.602786        16.4026 
 276   0.0000       0.603035        16.4094 
 277   0.0000       0.605430        16.4746 
 278   0.0000       0.606459        16.5026 
 279   0.0000       0.608488        16.5578 
 280   0.0000       0.611084        16.6284 
 281   0.0000       0.611812        16.6483 
 282   0.0000       0.613759        16.7012 
 283   0.0000       0.616936        16.7877 
 284   0.0000       0.618625        16.8336 
 285   0.0000       0.619909        16.8686 
 286   0.0000       0.623941        16.9783 
 287   0.0000       0.626189        17.0395 
 288   0.0000       0.627674        17.0799 
 289   0.0000       0.630032        17.1440 
 290   0.0000       0.632476        17.2105 
 291   0.0000       0.634904        17.2766 
 292   0.0000       0.637425        17.3452 
 293   0.0000       0.638850        17.3840 
 294   0.0000       0.639553        17.4031 
 295   0.0000       0.643245        17.5036 
 296   0.0000       0.645652        17.5691 
 297   0.0000       0.648082        17.6352 
 298   0.0000       0.649701        17.6793 
 299   0.0000       0.655580        17.8392 
 300   0.0000       0.656230        17.8569 
 301   0.0000       0.659120        17.9356 
 302   0.0000       0.660340        17.9688 
 303   0.0000       0.665382        18.1060 
 304   0.0000       0.667062        18.1517 
 305   0.0000       0.668878        18.2011 
 306   0.0000       0.671332        18.2679 
 307   0.0000       0.673464        18.3259 
 308   0.0000       0.677305        18.4304 
 309   0.0000       0.680259        18.5108 
 310   0.0000       0.682262        18.5653 
 311   0.0000       0.683434        18.5972 
 312   0.0000       0.687372        18.7043 
 313   0.0000       0.689881        18.7726 
 314   0.0000       0.691562        18.8184 
 315   0.0000       0.694466        18.8974 
 316   0.0000       0.697332        18.9754 
 317   0.0000       0.699122        19.0241 
 318   0.0000       0.702459        19.1149 
 319   0.0000       0.704136        19.1605 
 320   0.0000       0.704705        19.1760 
 321   0.0000       0.708197        19.2710 
 322   0.0000       0.711686        19.3660 
 323   0.0000       0.714897        19.4533 
 324   0.0000       0.716136        19.4871 
 325   0.0000       0.719035        19.5659 
 326   0.0000       0.719752        19.5854 
 327   0.0000       0.724677        19.7195 
 328   0.0000       0.725780        19.7495 
 329   0.0000       0.728290        19.8178 
 330   0.0000       0.730593        19.8805 
 331   0.0000       0.734486        19.9864 
 332   0.0000       0.736422        20.0391 
 333   0.0000       0.742571        20.2064 
 334   0.0000       0.744201        20.2507 
 335   0.0000       0.744753        20.2658 
 336   0.0000       0.750098        20.4112 
 337   0.0000       0.752657        20.4808 
 338   0.0000       0.754115        20.5205 
 339   0.0000       0.756980        20.5985 
 340   0.0000       0.763208        20.7679 
 341   0.0000       0.768392        20.9090 
 342   0.0000       0.770751        20.9732 
 343   0.0000       0.773024        21.0350 
 344   0.0000       0.777796        21.1649 
 345   0.0000       0.779998        21.2248 
 346   0.0000       0.783660        21.3245 
 347   0.0000       0.786167        21.3927 
 348   0.0000       0.791375        21.5344 
 349   0.0000       0.794356        21.6155 
 350   0.0000       0.798132        21.7183 
 351   0.0000       0.803540        21.8654 
 352   0.0000       0.807721        21.9792 
 353   0.0000       0.809508        22.0278 
 354   0.0000       0.817786        22.2531 
 355   0.0000       0.818959        22.2850 
 356   0.0000       0.824906        22.4468 
 357   0.0000       0.827179        22.5087 
 358   0.0000       0.831566        22.6281 
 359   0.0000       0.839139        22.8341 
 360   0.0000       0.844600        22.9827 
 361   0.0000       0.848831        23.0979 
 362   0.0000       0.851086        23.1592 
 363   0.0000       0.856127        23.2964 
 364   0.0000       0.863219        23.4894 
 365   0.0000       0.864925        23.5358 
 366   0.0000       0.867256        23.5992 
 367   0.0000       0.870406        23.6849 
 368   0.0000       0.874320        23.7915 
 369   0.0000       0.883636        24.0450 
 370   0.0000       0.889915        24.2158 
 371   0.0000       0.891022        24.2459 
 372   0.0000       0.897778        24.4298 
 373   0.0000       0.905414        24.6376 
 374   0.0000       0.905721        24.6459 
 375   0.0000       0.914600        24.8875 
 376   0.0000       0.915600        24.9148 
 377   0.0000       0.926103        25.2006 
 378   0.0000       0.928616        25.2689 
 379   0.0000       0.933682        25.4068 
 380   0.0000       0.939527        25.5658 
 381   0.0000       0.941300        25.6141 
 382   0.0000       0.948226        25.8025 
 383   0.0000       0.954766        25.9805 
 384   0.0000       0.961801        26.1719 
 385   0.0000       0.963741        26.2247 
 386   0.0000       0.972262        26.4566 
 387   0.0000       0.982575        26.7372 
 388   0.0000       0.988244        26.8915 
 389   0.0000       0.991859        26.9898 
 390   0.0000       1.005599        27.3637 
 391   0.0000       1.009969        27.4827 
 392   0.0000       1.013399        27.5760 
 393   0.0000       1.018577        27.7169 
 394   0.0000       1.024627        27.8815 
 395   0.0000       1.032841        28.1050 
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 1066   0.0000       4.086004       111.1858 
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 1069   0.0000       4.106513       111.7439 
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 1079   0.0000       4.177874       113.6857 
 1080   0.0000       4.185309       113.8881 
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 1083   0.0000       4.201355       114.3247 
 1084   0.0000       4.205286       114.4317 
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 1086   0.0000       4.210072       114.5619 
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 1127   0.0000       4.403447       119.8239 
 1128   0.0000       4.411323       120.0382 
 1129   0.0000       4.416826       120.1879 
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 1133   0.0000       4.445233       120.9609 
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 1135   0.0000       4.458103       121.3111 
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 1150   0.0000       4.559097       124.0593 
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 1157   0.0000       4.609461       125.4298 
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 1160   0.0000       4.622532       125.7855 
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 1187   0.0000       4.793377       130.4344 
 1188   0.0000       4.812155       130.9454 
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 1197   0.0000       4.884664       132.9185 
 1198   0.0000       4.891516       133.1049 
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 1205   0.0000       4.955815       134.8546 
 1206   0.0000       4.974599       135.3657 
 1207   0.0000       5.020055       136.6026 
 1208   0.0000       5.046589       137.3247 
 1209   0.0000       5.056312       137.5892 
 1210   0.0000       5.067796       137.9017 
 1211   0.0000       5.071305       137.9972 
 1212   0.0000       5.074520       138.0847 
 1213   0.0000       5.089349       138.4882 
 1214   0.0000       5.101549       138.8202 
 1215   0.0000       5.115224       139.1923 
 1216   0.0000       5.125664       139.4764 
 1217   0.0000       5.139573       139.8549 
 1218   0.0000       5.143427       139.9598 
 1219   0.0000       5.165628       140.5639 
 1220   0.0000       5.173849       140.7876 
 1221   0.0000       5.178723       140.9202 
 1222   0.0000       5.182216       141.0153 
 1223   0.0000       5.189120       141.2031 
 1224   0.0000       5.209221       141.7501 
 1225   0.0000       5.216627       141.9517 
 1226   0.0000       5.230924       142.3407 
 1227   0.0000       5.231597       142.3590 
 1228   0.0000       5.241330       142.6238 
 1229   0.0000       5.251453       142.8993 
 1230   0.0000       5.261123       143.1624 
 1231   0.0000       5.271571       143.4467 
 1232   0.0000       5.282537       143.7451 
 1233   0.0000       5.287265       143.8738 
 1234   0.0000       5.293713       144.0492 
 1235   0.0000       5.296464       144.1241 
 1236   0.0000       5.299054       144.1946 
 1237   0.0000       5.307034       144.4117 
 1238   0.0000       5.310793       144.5140 
 1239   0.0000       5.316121       144.6590 
 1240   0.0000       5.332171       145.0958 
 1241   0.0000       5.336745       145.2202 
 1242   0.0000       5.352808       145.6573 
 1243   0.0000       5.364200       145.9673 
 1244   0.0000       5.374225       146.2401 
 1245   0.0000       5.377806       146.3375 
 1246   0.0000       5.384050       146.5074 
 1247   0.0000       5.405336       147.0867 
 1248   0.0000       5.406608       147.1213 
 1249   0.0000       5.429715       147.7501 
 1250   0.0000       5.430803       147.7797 
 1251   0.0000       5.435354       147.9035 
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 1253   0.0000       5.453718       148.4032 
 1254   0.0000       5.461491       148.6147 
 1255   0.0000       5.463204       148.6613 
 1256   0.0000       5.467860       148.7880 
 1257   0.0000       5.477505       149.0505 
 1258   0.0000       5.484007       149.2274 
 1259   0.0000       5.504405       149.7825 
 1260   0.0000      23.303265       634.1141 
 1261   0.0000      23.374366       636.0488 
 1262   0.0000      23.391838       636.5243 
 1263   0.0000      23.397420       636.6762 
 1264   0.0000      23.442301       637.8974 
 1265   0.0000      23.470713       638.6706 
 1266   0.0000      23.563661       641.1998 
 1267   0.0000      23.594228       642.0316 
 1268   0.0000      23.603497       642.2838 
 1269   0.0000      23.613470       642.5552 
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 1271   0.0000      23.636443       643.1803 
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 1275   0.0000      23.679982       644.3651 
 1276   0.0000      23.690368       644.6477 
 1277   0.0000      23.698550       644.8703 
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 1280   0.0000      23.737001       645.9166 
 1281   0.0000      23.746821       646.1838 
 1282   0.0000      23.755643       646.4239 
 1283   0.0000      23.775534       646.9652 
 1284   0.0000      23.778312       647.0408 
 1285   0.0000      23.788491       647.3177 
 1286   0.0000      23.807180       647.8263 
 1287   0.0000      23.824972       648.3104 
 1288   0.0000      23.837054       648.6392 
 1289   0.0000      23.855377       649.1378 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.189921
   1 C :   -0.159933
   2 C :   -0.195182
   3 C :   -0.166424
   4 C :   -0.133123
   5 H :    0.084160
   6 H :    0.094627
   7 H :    0.037692
   8 H :    0.091464
   9 H :    0.094631
  10 H :    0.095051
  11 H :    0.089195
  12 H :    0.089813
  13 H :    0.076458
  14 H :    0.100012
  15 C :   -0.148913
  16 C :   -0.156290
  17 C :   -0.177715
  18 C :   -0.088992
  19 C :   -0.181952
  20 H :    0.074641
  21 H :    0.079463
  22 H :    0.064988
  23 H :    0.088360
  24 H :    0.074549
  25 H :    0.096079
  26 H :    0.026910
  27 H :    0.065028
  28 H :    0.082070
  29 H :    0.086905
  30 C :   -0.192311
  31 C :   -0.147719
  32 C :   -0.104478
  33 C :   -0.159560
  34 C :   -0.177594
  35 H :    0.086534
  36 H :    0.091759
  37 H :    0.082700
  38 H :    0.083629
  39 H :    0.089642
  40 H :    0.038005
  41 H :    0.085783
  42 H :    0.075645
  43 H :    0.086452
  44 H :    0.068469
  45 C :   -0.162341
  46 C :   -0.179252
  47 C :   -0.147032
  48 C :   -0.142722
  49 C :   -0.104494
  50 H :    0.081380
  51 H :    0.086898
  52 H :    0.071902
  53 H :    0.085901
  54 H :    0.056259
  55 H :    0.071585
  56 H :    0.076255
  57 H :    0.080089
  58 H :    0.040051
  59 H :    0.080381
  60 C :   -0.182213
  61 C :   -0.172386
  62 C :   -0.121920
  63 C :   -0.186266
  64 C :   -0.135158
  65 H :    0.086598
  66 H :    0.047708
  67 H :    0.090955
  68 H :    0.075551
  69 H :    0.084439
  70 H :    0.084284
  71 H :    0.085503
  72 H :    0.085082
  73 H :    0.065000
  74 H :    0.095624
  75 C :   -0.119184
  76 C :   -0.116231
  77 C :   -0.199341
  78 C :   -0.198725
  79 C :   -0.184195
  80 H :    0.074302
  81 H :    0.088885
  82 H :    0.086585
  83 H :    0.068383
  84 H :    0.089649
  85 H :    0.068289
  86 H :    0.086640
  87 H :    0.082781
  88 H :    0.091632
  89 H :    0.082259
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.240876
   1 C :   -0.239356
   2 C :   -0.237837
   3 C :   -0.219836
   4 C :   -0.255362
   5 H :    0.115939
   6 H :    0.113850
   7 H :    0.104039
   8 H :    0.116376
   9 H :    0.113457
  10 H :    0.118863
  11 H :    0.122185
  12 H :    0.115893
  13 H :    0.127905
  14 H :    0.117108
  15 C :   -0.240468
  16 C :   -0.234025
  17 C :   -0.241292
  18 C :   -0.228782
  19 C :   -0.245219
  20 H :    0.121939
  21 H :    0.121577
  22 H :    0.121771
  23 H :    0.117125
  24 H :    0.121765
  25 H :    0.112040
  26 H :    0.128609
  27 H :    0.129325
  28 H :    0.119843
  29 H :    0.119413
  30 C :   -0.242601
  31 C :   -0.234017
  32 C :   -0.249094
  33 C :   -0.260096
  34 C :   -0.222499
  35 H :    0.119466
  36 H :    0.125594
  37 H :    0.123422
  38 H :    0.113769
  39 H :    0.133517
  40 H :    0.118771
  41 H :    0.125759
  42 H :    0.121097
  43 H :    0.122192
  44 H :    0.111039
  45 C :   -0.233493
  46 C :   -0.274126
  47 C :   -0.267290
  48 C :   -0.226228
  49 C :   -0.228040
  50 H :    0.129817
  51 H :    0.117340
  52 H :    0.129434
  53 H :    0.130048
  54 H :    0.130099
  55 H :    0.131404
  56 H :    0.112005
  57 H :    0.116175
  58 H :    0.116657
  59 H :    0.119548
  60 C :   -0.241883
  61 C :   -0.258749
  62 C :   -0.235960
  63 C :   -0.248357
  64 C :   -0.229929
  65 H :    0.120971
  66 H :    0.117722
  67 H :    0.116046
  68 H :    0.131976
  69 H :    0.118698
  70 H :    0.127075
  71 H :    0.122700
  72 H :    0.115709
  73 H :    0.123179
  74 H :    0.120658
  75 C :   -0.251634
  76 C :   -0.237108
  77 C :   -0.219191
  78 C :   -0.267339
  79 C :   -0.244339
  80 H :    0.135861
  81 H :    0.110336
  82 H :    0.121962
  83 H :    0.117813
  84 H :    0.120252
  85 H :    0.109896
  86 H :    0.121795
  87 H :    0.122149
  88 H :    0.127781
  89 H :    0.126274

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.771087  s :     2.771087
      pz      :     1.011435  p :     3.044661
      px      :     1.016358
      py      :     1.016868
      dz2     :     0.085243  d :     0.386615
      dxz     :     0.032928
      dyz     :     0.097821
      dx2y2   :     0.102712
      dxy     :     0.067911
      f0      :     0.004261  f :     0.038512
      f+1     :     0.004559
      f-1     :     0.007113
      f+2     :     0.003975
      f-2     :     0.006047
      f+3     :     0.006851
      f-3     :     0.005705
  1 C s       :     2.780464  s :     2.780464
      pz      :     1.016397  p :     3.051810
      px      :     1.017616
      py      :     1.017797
      dz2     :     0.055432  d :     0.370283
      dxz     :     0.093220
      dyz     :     0.069072
      dx2y2   :     0.069099
      dxy     :     0.083461
      f0      :     0.005490  f :     0.036798
      f+1     :     0.004898
      f-1     :     0.004491
      f+2     :     0.005088
      f-2     :     0.005073
      f+3     :     0.007309
      f-3     :     0.004449
  2 C s       :     2.790626  s :     2.790626
      pz      :     1.016727  p :     3.042371
      px      :     1.022530
      py      :     1.003113
      dz2     :     0.102091  d :     0.369050
      dxz     :     0.035157
      dyz     :     0.064908
      dx2y2   :     0.078006
      dxy     :     0.088887
      f0      :     0.004349  f :     0.035791
      f+1     :     0.003539
      f-1     :     0.004705
      f+2     :     0.006015
      f-2     :     0.006006
      f+3     :     0.004346
      f-3     :     0.006831
  3 C s       :     2.798226  s :     2.798226
      pz      :     1.010544  p :     3.025722
      px      :     1.021872
      py      :     0.993306
      dz2     :     0.046585  d :     0.361036
      dxz     :     0.086922
      dyz     :     0.088807
      dx2y2   :     0.093171
      dxy     :     0.045551
      f0      :     0.005630  f :     0.034852
      f+1     :     0.004993
      f-1     :     0.003893
      f+2     :     0.005477
      f-2     :     0.004454
      f+3     :     0.004905
      f-3     :     0.005500
  4 C s       :     2.778171  s :     2.778171
      pz      :     1.014183  p :     3.030391
      px      :     1.006434
      py      :     1.009773
      dz2     :     0.084265  d :     0.406078
      dxz     :     0.062656
      dyz     :     0.074935
      dx2y2   :     0.077012
      dxy     :     0.107210
      f0      :     0.004518  f :     0.040722
      f+1     :     0.005253
      f-1     :     0.003900
      f+2     :     0.005866
      f-2     :     0.007325
      f+3     :     0.005797
      f-3     :     0.008063
  5 H s       :     0.820369  s :     0.820369
      pz      :     0.030243  p :     0.063693
      px      :     0.015529
      py      :     0.017920
  6 H s       :     0.821682  s :     0.821682
      pz      :     0.015158  p :     0.064468
      px      :     0.036071
      py      :     0.013239
  7 H s       :     0.829374  s :     0.829374
      pz      :     0.023998  p :     0.066587
      px      :     0.026651
      py      :     0.015938
  8 H s       :     0.821900  s :     0.821900
      pz      :     0.016816  p :     0.061724
      px      :     0.017246
      py      :     0.027662
  9 H s       :     0.825257  s :     0.825257
      pz      :     0.034479  p :     0.061287
      px      :     0.013544
      py      :     0.013263
 10 H s       :     0.823062  s :     0.823062
      pz      :     0.012770  p :     0.058075
      px      :     0.028097
      py      :     0.017208
 11 H s       :     0.822982  s :     0.822982
      pz      :     0.018085  p :     0.054833
      px      :     0.010746
      py      :     0.026002
 12 H s       :     0.822422  s :     0.822422
      pz      :     0.020456  p :     0.061685
      px      :     0.028182
      py      :     0.013047
 13 H s       :     0.821478  s :     0.821478
      pz      :     0.012745  p :     0.050617
      px      :     0.018675
      py      :     0.019196
 14 H s       :     0.822901  s :     0.822901
      pz      :     0.031893  p :     0.059991
      px      :     0.013439
      py      :     0.014659
 15 C s       :     2.771738  s :     2.771738
      pz      :     1.021226  p :     3.035283
      px      :     1.014369
      py      :     0.999688
      dz2     :     0.099767  d :     0.391778
      dxz     :     0.065844
      dyz     :     0.091834
      dx2y2   :     0.045464
      dxy     :     0.088868
      f0      :     0.006194  f :     0.041669
      f+1     :     0.008038
      f-1     :     0.009937
      f+2     :     0.004880
      f-2     :     0.004418
      f+3     :     0.002865
      f-3     :     0.005336
 16 C s       :     2.779787  s :     2.779787
      pz      :     1.007929  p :     3.030797
      px      :     1.022278
      py      :     1.000590
      dz2     :     0.062762  d :     0.384674
      dxz     :     0.086899
      dyz     :     0.088215
      dx2y2   :     0.088919
      dxy     :     0.057880
      f0      :     0.005434  f :     0.038766
      f+1     :     0.003029
      f-1     :     0.008970
      f+2     :     0.006108
      f-2     :     0.004373
      f+3     :     0.007075
      f-3     :     0.003778
 17 C s       :     2.770052  s :     2.770052
      pz      :     1.008573  p :     3.039786
      px      :     1.028845
      py      :     1.002368
      dz2     :     0.101966  d :     0.391688
      dxz     :     0.062042
      dyz     :     0.091767
      dx2y2   :     0.043408
      dxy     :     0.092505
      f0      :     0.006883  f :     0.039766
      f+1     :     0.005674
      f-1     :     0.007652
      f+2     :     0.007932
      f-2     :     0.004702
      f+3     :     0.003349
      f-3     :     0.003574
 18 C s       :     2.784467  s :     2.784467
      pz      :     1.004647  p :     3.029135
      px      :     1.019154
      py      :     1.005334
      dz2     :     0.068810  d :     0.376871
      dxz     :     0.087618
      dyz     :     0.084259
      dx2y2   :     0.078977
      dxy     :     0.057207
      f0      :     0.007533  f :     0.038310
      f+1     :     0.003934
      f-1     :     0.006401
      f+2     :     0.005115
      f-2     :     0.005695
      f+3     :     0.006079
      f-3     :     0.003553
 19 C s       :     2.781209  s :     2.781209
      pz      :     1.012631  p :     3.017106
      px      :     1.015859
      py      :     0.988617
      dz2     :     0.082248  d :     0.406206
      dxz     :     0.089400
      dyz     :     0.099797
      dx2y2   :     0.053867
      dxy     :     0.080894
      f0      :     0.007937  f :     0.040697
      f+1     :     0.004755
      f-1     :     0.008991
      f+2     :     0.005618
      f-2     :     0.004918
      f+3     :     0.003603
      f-3     :     0.004876
 20 H s       :     0.819667  s :     0.819667
      pz      :     0.013050  p :     0.058394
      px      :     0.029866
      py      :     0.015478
 21 H s       :     0.814270  s :     0.814270
      pz      :     0.016466  p :     0.064153
      px      :     0.027550
      py      :     0.020137
 22 H s       :     0.818127  s :     0.818127
      pz      :     0.023881  p :     0.060101
      px      :     0.023286
      py      :     0.012935
 23 H s       :     0.823559  s :     0.823559
      pz      :     0.016208  p :     0.059315
      px      :     0.030403
      py      :     0.012704
 24 H s       :     0.818772  s :     0.818772
      pz      :     0.014274  p :     0.059463
      px      :     0.029275
      py      :     0.015914
 25 H s       :     0.823135  s :     0.823135
      pz      :     0.013738  p :     0.064825
      px      :     0.022999
      py      :     0.028088
 26 H s       :     0.809746  s :     0.809746
      pz      :     0.015857  p :     0.061645
      px      :     0.032979
      py      :     0.012808
 27 H s       :     0.815183  s :     0.815183
      pz      :     0.019947  p :     0.055492
      px      :     0.022046
      py      :     0.013499
 28 H s       :     0.825037  s :     0.825037
      pz      :     0.013442  p :     0.055120
      px      :     0.022564
      py      :     0.019114
 29 H s       :     0.823102  s :     0.823102
      pz      :     0.017531  p :     0.057485
      px      :     0.026753
      py      :     0.013201
 30 C s       :     2.779839  s :     2.779839
      pz      :     1.020371  p :     3.041109
      px      :     1.004265
      py      :     1.016473
      dz2     :     0.100063  d :     0.381357
      dxz     :     0.041249
      dyz     :     0.068509
      dx2y2   :     0.077606
      dxy     :     0.093930
      f0      :     0.003363  f :     0.040296
      f+1     :     0.005765
      f-1     :     0.005812
      f+2     :     0.005780
      f-2     :     0.007643
      f+3     :     0.004862
      f-3     :     0.007071
 31 C s       :     2.761077  s :     2.761077
      pz      :     1.007264  p :     3.025830
      px      :     1.010942
      py      :     1.007624
      dz2     :     0.081269  d :     0.406281
      dxz     :     0.080204
      dyz     :     0.096519
      dx2y2   :     0.062832
      dxy     :     0.085457
      f0      :     0.008588  f :     0.040828
      f+1     :     0.003873
      f-1     :     0.005813
      f+2     :     0.005188
      f-2     :     0.007814
      f+3     :     0.004742
      f-3     :     0.004811
 32 C s       :     2.769640  s :     2.769640
      pz      :     1.002800  p :     3.017015
      px      :     1.009172
      py      :     1.005043
      dz2     :     0.075499  d :     0.416901
      dxz     :     0.104406
      dyz     :     0.074088
      dx2y2   :     0.071912
      dxy     :     0.090996
      f0      :     0.005427  f :     0.045537
      f+1     :     0.006960
      f-1     :     0.006915
      f+2     :     0.006618
      f-2     :     0.007503
      f+3     :     0.007074
      f-3     :     0.005040
 33 C s       :     2.763192  s :     2.763192
      pz      :     1.004401  p :     3.022478
      px      :     1.009663
      py      :     1.008414
      dz2     :     0.053065  d :     0.430981
      dxz     :     0.086851
      dyz     :     0.110778
      dx2y2   :     0.070197
      dxy     :     0.110090
      f0      :     0.004447  f :     0.043447
      f+1     :     0.005476
      f-1     :     0.006711
      f+2     :     0.005411
      f-2     :     0.006730
      f+3     :     0.005604
      f-3     :     0.009069
 34 C s       :     2.790380  s :     2.790380
      pz      :     1.003084  p :     3.018658
      px      :     1.005925
      py      :     1.009650
      dz2     :     0.052444  d :     0.375931
      dxz     :     0.089162
      dyz     :     0.081969
      dx2y2   :     0.060209
      dxy     :     0.092148
      f0      :     0.003848  f :     0.037529
      f+1     :     0.006255
      f-1     :     0.005374
      f+2     :     0.004475
      f-2     :     0.005384
      f+3     :     0.007445
      f-3     :     0.004748
 35 H s       :     0.824221  s :     0.824221
      pz      :     0.011114  p :     0.056313
      px      :     0.028866
      py      :     0.016333
 36 H s       :     0.811935  s :     0.811935
      pz      :     0.031754  p :     0.062471
      px      :     0.017122
      py      :     0.013594
 37 H s       :     0.812636  s :     0.812636
      pz      :     0.018793  p :     0.063942
      px      :     0.020220
      py      :     0.024929
 38 H s       :     0.820594  s :     0.820594
      pz      :     0.017984  p :     0.065637
      px      :     0.030519
      py      :     0.017135
 39 H s       :     0.816456  s :     0.816456
      pz      :     0.009551  p :     0.050028
      px      :     0.015856
      py      :     0.024621
 40 H s       :     0.819208  s :     0.819208
      pz      :     0.025150  p :     0.062020
      px      :     0.020184
      py      :     0.016686
 41 H s       :     0.813063  s :     0.813063
      pz      :     0.016398  p :     0.061178
      px      :     0.025705
      py      :     0.019076
 42 H s       :     0.821854  s :     0.821854
      pz      :     0.022976  p :     0.057049
      px      :     0.014081
      py      :     0.019992
 43 H s       :     0.824867  s :     0.824867
      pz      :     0.023172  p :     0.052941
      px      :     0.017430
      py      :     0.012339
 44 H s       :     0.824534  s :     0.824534
      pz      :     0.017815  p :     0.064427
      px      :     0.019234
      py      :     0.027378
 45 C s       :     2.761858  s :     2.761858
      pz      :     1.013745  p :     3.013933
      px      :     0.996132
      py      :     1.004056
      dz2     :     0.046314  d :     0.414555
      dxz     :     0.091031
      dyz     :     0.083598
      dx2y2   :     0.092515
      dxy     :     0.101097
      f0      :     0.003431  f :     0.043147
      f+1     :     0.004847
      f-1     :     0.005734
      f+2     :     0.005367
      f-2     :     0.005906
      f+3     :     0.010687
      f-3     :     0.007173
 46 C s       :     2.745507  s :     2.745507
      pz      :     0.996618  p :     3.019659
      px      :     1.018962
      py      :     1.004080
      dz2     :     0.045767  d :     0.458619
      dxz     :     0.114734
      dyz     :     0.077806
      dx2y2   :     0.107760
      dxy     :     0.112551
      f0      :     0.004158  f :     0.050341
      f+1     :     0.005356
      f-1     :     0.005380
      f+2     :     0.005839
      f-2     :     0.007380
      f+3     :     0.013400
      f-3     :     0.008828
 47 C s       :     2.754185  s :     2.754185
      pz      :     0.985564  p :     3.007465
      px      :     1.032510
      py      :     0.989391
      dz2     :     0.048746  d :     0.456202
      dxz     :     0.079755
      dyz     :     0.106663
      dx2y2   :     0.104817
      dxy     :     0.116221
      f0      :     0.005831  f :     0.049437
      f+1     :     0.003963
      f-1     :     0.004514
      f+2     :     0.006021
      f-2     :     0.006715
      f+3     :     0.011917
      f-3     :     0.010476
 48 C s       :     2.761763  s :     2.761763
      pz      :     1.019810  p :     3.021776
      px      :     0.998957
      py      :     1.003010
      dz2     :     0.086546  d :     0.401322
      dxz     :     0.057928
      dyz     :     0.071225
      dx2y2   :     0.095788
      dxy     :     0.089836
      f0      :     0.005603  f :     0.041366
      f+1     :     0.002990
      f-1     :     0.004930
      f+2     :     0.004544
      f-2     :     0.006888
      f+3     :     0.006213
      f-3     :     0.010198
 49 C s       :     2.762992  s :     2.762992
      pz      :     1.025083  p :     3.031411
      px      :     1.004708
      py      :     1.001620
      dz2     :     0.083602  d :     0.393042
      dxz     :     0.080017
      dyz     :     0.042423
      dx2y2   :     0.105483
      dxy     :     0.081518
      f0      :     0.004470  f :     0.040595
      f+1     :     0.005102
      f-1     :     0.002657
      f+2     :     0.007892
      f-2     :     0.005207
      f+3     :     0.006395
      f-3     :     0.008872
 50 H s       :     0.816611  s :     0.816611
      pz      :     0.022189  p :     0.053573
      px      :     0.014567
      py      :     0.016817
 51 H s       :     0.820760  s :     0.820760
      pz      :     0.028946  p :     0.061901
      px      :     0.018604
      py      :     0.014350
 52 H s       :     0.815416  s :     0.815416
      pz      :     0.021424  p :     0.055151
      px      :     0.015939
      py      :     0.017788
 53 H s       :     0.816685  s :     0.816685
      pz      :     0.025632  p :     0.053267
      px      :     0.016732
      py      :     0.010903
 54 H s       :     0.817033  s :     0.817033
      pz      :     0.022828  p :     0.052868
      px      :     0.011429
      py      :     0.018610
 55 H s       :     0.816753  s :     0.816753
      pz      :     0.025917  p :     0.051843
      px      :     0.010963
      py      :     0.014963
 56 H s       :     0.823253  s :     0.823253
      pz      :     0.018292  p :     0.064742
      px      :     0.029507
      py      :     0.016944
 57 H s       :     0.820721  s :     0.820721
      pz      :     0.033343  p :     0.063104
      px      :     0.015234
      py      :     0.014528
 58 H s       :     0.818318  s :     0.818318
      pz      :     0.034060  p :     0.065025
      px      :     0.016113
      py      :     0.014852
 59 H s       :     0.819358  s :     0.819358
      pz      :     0.017234  p :     0.061094
      px      :     0.014002
      py      :     0.029858
 60 C s       :     2.765851  s :     2.765851
      pz      :     1.009724  p :     3.025917
      px      :     1.020868
      py      :     0.995325
      dz2     :     0.067947  d :     0.408560
      dxz     :     0.089089
      dyz     :     0.088939
      dx2y2   :     0.070149
      dxy     :     0.092436
      f0      :     0.006314  f :     0.041555
      f+1     :     0.004899
      f-1     :     0.006253
      f+2     :     0.006516
      f-2     :     0.005415
      f+3     :     0.007632
      f-3     :     0.004525
 61 C s       :     2.751188  s :     2.751188
      pz      :     1.008862  p :     3.025737
      px      :     1.002973
      py      :     1.013902
      dz2     :     0.123813  d :     0.434566
      dxz     :     0.035739
      dyz     :     0.082207
      dx2y2   :     0.089975
      dxy     :     0.102832
      f0      :     0.004529  f :     0.047258
      f+1     :     0.003824
      f-1     :     0.007963
      f+2     :     0.007976
      f-2     :     0.008880
      f+3     :     0.005502
      f-3     :     0.008585
 62 C s       :     2.752708  s :     2.752708
      pz      :     1.010066  p :     3.025059
      px      :     1.005988
      py      :     1.009005
      dz2     :     0.059772  d :     0.414118
      dxz     :     0.085380
      dyz     :     0.105742
      dx2y2   :     0.104109
      dxy     :     0.059115
      f0      :     0.006622  f :     0.044075
      f+1     :     0.004411
      f-1     :     0.007191
      f+2     :     0.006635
      f-2     :     0.005777
      f+3     :     0.007779
      f-3     :     0.005661
 63 C s       :     2.764927  s :     2.764927
      pz      :     1.013666  p :     3.026374
      px      :     1.009277
      py      :     1.003431
      dz2     :     0.085558  d :     0.414628
      dxz     :     0.055797
      dyz     :     0.086853
      dx2y2   :     0.076304
      dxy     :     0.110117
      f0      :     0.004399  f :     0.042427
      f+1     :     0.005553
      f-1     :     0.006789
      f+2     :     0.005936
      f-2     :     0.004961
      f+3     :     0.005245
      f-3     :     0.009545
 64 C s       :     2.773607  s :     2.773607
      pz      :     1.002066  p :     3.027661
      px      :     1.006599
      py      :     1.018997
      dz2     :     0.094381  d :     0.387619
      dxz     :     0.034363
      dyz     :     0.092318
      dx2y2   :     0.100402
      dxy     :     0.066155
      f0      :     0.005557  f :     0.041043
      f+1     :     0.004345
      f-1     :     0.005520
      f+2     :     0.006491
      f-2     :     0.006038
      f+3     :     0.008080
      f-3     :     0.005013
 65 H s       :     0.820919  s :     0.820919
      pz      :     0.014369  p :     0.058109
      px      :     0.017556
      py      :     0.026184
 66 H s       :     0.820942  s :     0.820942
      pz      :     0.021431  p :     0.061335
      px      :     0.022623
      py      :     0.017281
 67 H s       :     0.821732  s :     0.821732
      pz      :     0.034479  p :     0.062223
      px      :     0.014382
      py      :     0.013362
 68 H s       :     0.814077  s :     0.814077
      pz      :     0.011786  p :     0.053947
      px      :     0.026757
      py      :     0.015404
 69 H s       :     0.819706  s :     0.819706
      pz      :     0.021309  p :     0.061596
      px      :     0.013894
      py      :     0.026393
 70 H s       :     0.809894  s :     0.809894
      pz      :     0.018928  p :     0.063030
      px      :     0.029485
      py      :     0.014617
 71 H s       :     0.822481  s :     0.822481
      pz      :     0.012662  p :     0.054819
      px      :     0.024059
      py      :     0.018098
 72 H s       :     0.821507  s :     0.821507
      pz      :     0.030235  p :     0.062784
      px      :     0.015642
      py      :     0.016907
 73 H s       :     0.819089  s :     0.819089
      pz      :     0.012705  p :     0.057733
      px      :     0.032499
      py      :     0.012529
 74 H s       :     0.820018  s :     0.820018
      pz      :     0.031959  p :     0.059323
      px      :     0.013074
      py      :     0.014290
 75 C s       :     2.746424  s :     2.746424
      pz      :     1.009425  p :     3.032743
      px      :     1.003041
      py      :     1.020277
      dz2     :     0.093092  d :     0.426327
      dxz     :     0.069346
      dyz     :     0.042801
      dx2y2   :     0.128766
      dxy     :     0.092322
      f0      :     0.006915  f :     0.046140
      f+1     :     0.004776
      f-1     :     0.002179
      f+2     :     0.007034
      f-2     :     0.006508
      f+3     :     0.008501
      f-3     :     0.010227
 76 C s       :     2.772301  s :     2.772301
      pz      :     1.010048  p :     3.018535
      px      :     1.008083
      py      :     1.000404
      dz2     :     0.052109  d :     0.403530
      dxz     :     0.111383
      dyz     :     0.065206
      dx2y2   :     0.086984
      dxy     :     0.087848
      f0      :     0.003189  f :     0.042741
      f+1     :     0.006368
      f-1     :     0.006738
      f+2     :     0.003843
      f-2     :     0.005372
      f+3     :     0.007703
      f-3     :     0.009529
 77 C s       :     2.791235  s :     2.791235
      pz      :     1.028653  p :     3.026328
      px      :     0.997796
      py      :     0.999879
      dz2     :     0.045298  d :     0.365784
      dxz     :     0.067578
      dyz     :     0.079773
      dx2y2   :     0.082224
      dxy     :     0.090911
      f0      :     0.003554  f :     0.035844
      f+1     :     0.003563
      f-1     :     0.003329
      f+2     :     0.005068
      f-2     :     0.005427
      f+3     :     0.006692
      f-3     :     0.008211
 78 C s       :     2.768445  s :     2.768445
      pz      :     1.032109  p :     3.038538
      px      :     0.989602
      py      :     1.016827
      dz2     :     0.060550  d :     0.418460
      dxz     :     0.079337
      dyz     :     0.071223
      dx2y2   :     0.093892
      dxy     :     0.113459
      f0      :     0.004310  f :     0.041896
      f+1     :     0.004160
      f-1     :     0.004039
      f+2     :     0.005280
      f-2     :     0.006504
      f+3     :     0.010523
      f-3     :     0.007080
 79 C s       :     2.777141  s :     2.777141
      pz      :     1.006323  p :     3.014977
      px      :     0.990336
      py      :     1.018318
      dz2     :     0.047313  d :     0.410272
      dxz     :     0.102587
      dyz     :     0.073965
      dx2y2   :     0.090758
      dxy     :     0.095649
      f0      :     0.003137  f :     0.041949
      f+1     :     0.005012
      f-1     :     0.005624
      f+2     :     0.005623
      f-2     :     0.005279
      f+3     :     0.010677
      f-3     :     0.006597
 80 H s       :     0.805959  s :     0.805959
      pz      :     0.031816  p :     0.058180
      px      :     0.013382
      py      :     0.012982
 81 H s       :     0.819539  s :     0.819539
      pz      :     0.020107  p :     0.070124
      px      :     0.016519
      py      :     0.033498
 82 H s       :     0.822669  s :     0.822669
      pz      :     0.026141  p :     0.055370
      px      :     0.016957
      py      :     0.012272
 83 H s       :     0.819770  s :     0.819770
      pz      :     0.027828  p :     0.062417
      px      :     0.019302
      py      :     0.015286
 84 H s       :     0.826454  s :     0.826454
      pz      :     0.027581  p :     0.053294
      px      :     0.011761
      py      :     0.013952
 85 H s       :     0.824828  s :     0.824828
      pz      :     0.025463  p :     0.065276
      px      :     0.015168
      py      :     0.024645
 86 H s       :     0.817422  s :     0.817422
      pz      :     0.030820  p :     0.060783
      px      :     0.016321
      py      :     0.013643
 87 H s       :     0.823225  s :     0.823225
      pz      :     0.018096  p :     0.054626
      px      :     0.018466
      py      :     0.018064
 88 H s       :     0.817687  s :     0.817687
      pz      :     0.022493  p :     0.054533
      px      :     0.016791
      py      :     0.015249
 89 H s       :     0.823906  s :     0.823906
      pz      :     0.024724  p :     0.049819
      px      :     0.015357
      py      :     0.009739


                      *****************************
                      * 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      6.1899     6.0000    -0.1899     3.8933     3.8933     0.0000
  1 C      6.1599     6.0000    -0.1599     3.8438     3.8438    -0.0000
  2 C      6.1952     6.0000    -0.1952     3.8678     3.8678     0.0000
  3 C      6.1664     6.0000    -0.1664     3.9118     3.9118    -0.0000
  4 C      6.1331     6.0000    -0.1331     3.8618     3.8618     0.0000
  5 H      0.9158     1.0000     0.0842     0.9718     0.9718    -0.0000
  6 H      0.9054     1.0000     0.0946     0.9747     0.9747    -0.0000
  7 H      0.9623     1.0000     0.0377     0.9792     0.9792    -0.0000
  8 H      0.9085     1.0000     0.0915     0.9664     0.9664    -0.0000
  9 H      0.9054     1.0000     0.0946     0.9744     0.9744    -0.0000
 10 H      0.9049     1.0000     0.0951     0.9705     0.9705     0.0000
 11 H      0.9108     1.0000     0.0892     0.9765     0.9765    -0.0000
 12 H      0.9102     1.0000     0.0898     0.9757     0.9757    -0.0000
 13 H      0.9235     1.0000     0.0765     0.9754     0.9754     0.0000
 14 H      0.9000     1.0000     0.1000     0.9698     0.9698    -0.0000
 15 C      6.1489     6.0000    -0.1489     3.9414     3.9414    -0.0000
 16 C      6.1563     6.0000    -0.1563     3.9131     3.9131     0.0000
 17 C      6.1777     6.0000    -0.1777     3.9055     3.9055     0.0000
 18 C      6.0890     6.0000    -0.0890     3.8512     3.8512     0.0000
 19 C      6.1820     6.0000    -0.1820     3.9353     3.9353    -0.0000
 20 H      0.9254     1.0000     0.0746     0.9810     0.9810    -0.0000
 21 H      0.9205     1.0000     0.0795     0.9806     0.9806    -0.0000
 22 H      0.9350     1.0000     0.0650     0.9866     0.9866    -0.0000
 23 H      0.9116     1.0000     0.0884     0.9742     0.9742     0.0000
 24 H      0.9255     1.0000     0.0745     0.9760     0.9760     0.0000
 25 H      0.9039     1.0000     0.0961     0.9759     0.9759     0.0000
 26 H      0.9731     1.0000     0.0269     1.0336     1.0336    -0.0000
 27 H      0.9350     1.0000     0.0650     0.9809     0.9809    -0.0000
 28 H      0.9179     1.0000     0.0821     0.9739     0.9739     0.0000
 29 H      0.9131     1.0000     0.0869     0.9704     0.9704     0.0000
 30 C      6.1923     6.0000    -0.1923     3.8682     3.8682    -0.0000
 31 C      6.1477     6.0000    -0.1477     3.9281     3.9281     0.0000
 32 C      6.1045     6.0000    -0.1045     3.8815     3.8815    -0.0000
 33 C      6.1596     6.0000    -0.1596     3.9427     3.9427    -0.0000
 34 C      6.1776     6.0000    -0.1776     3.8776     3.8776    -0.0000
 35 H      0.9135     1.0000     0.0865     0.9744     0.9744     0.0000
 36 H      0.9082     1.0000     0.0918     0.9774     0.9774    -0.0000
 37 H      0.9173     1.0000     0.0827     0.9819     0.9819     0.0000
 38 H      0.9164     1.0000     0.0836     0.9806     0.9806     0.0000
 39 H      0.9104     1.0000     0.0896     0.9809     0.9809     0.0000
 40 H      0.9620     1.0000     0.0380     0.9841     0.9841    -0.0000
 41 H      0.9142     1.0000     0.0858     0.9755     0.9755     0.0000
 42 H      0.9244     1.0000     0.0756     0.9760     0.9760     0.0000
 43 H      0.9135     1.0000     0.0865     0.9741     0.9741    -0.0000
 44 H      0.9315     1.0000     0.0685     0.9789     0.9789    -0.0000
 45 C      6.1623     6.0000    -0.1623     3.9242     3.9242    -0.0000
 46 C      6.1793     6.0000    -0.1793     3.9268     3.9268    -0.0000
 47 C      6.1470     6.0000    -0.1470     3.8691     3.8691    -0.0000
 48 C      6.1427     6.0000    -0.1427     3.8890     3.8890    -0.0000
 49 C      6.1045     6.0000    -0.1045     3.8772     3.8772    -0.0000
 50 H      0.9186     1.0000     0.0814     0.9729     0.9729    -0.0000
 51 H      0.9131     1.0000     0.0869     0.9725     0.9725    -0.0000
 52 H      0.9281     1.0000     0.0719     0.9766     0.9766    -0.0000
 53 H      0.9141     1.0000     0.0859     0.9710     0.9710    -0.0000
 54 H      0.9437     1.0000     0.0563     0.9777     0.9777    -0.0000
 55 H      0.9284     1.0000     0.0716     0.9774     0.9774    -0.0000
 56 H      0.9237     1.0000     0.0763     0.9795     0.9795    -0.0000
 57 H      0.9199     1.0000     0.0801     0.9765     0.9765    -0.0000
 58 H      0.9599     1.0000     0.0401     1.0133     1.0133     0.0000
 59 H      0.9196     1.0000     0.0804     0.9803     0.9803    -0.0000
 60 C      6.1822     6.0000    -0.1822     3.8631     3.8631    -0.0000
 61 C      6.1724     6.0000    -0.1724     3.8922     3.8922    -0.0000
 62 C      6.1219     6.0000    -0.1219     3.9029     3.9029    -0.0000
 63 C      6.1863     6.0000    -0.1863     3.8907     3.8907    -0.0000
 64 C      6.1352     6.0000    -0.1352     3.8822     3.8822    -0.0000
 65 H      0.9134     1.0000     0.0866     0.9742     0.9742    -0.0000
 66 H      0.9523     1.0000     0.0477     0.9776     0.9776    -0.0000
 67 H      0.9090     1.0000     0.0910     0.9725     0.9725    -0.0000
 68 H      0.9244     1.0000     0.0756     0.9709     0.9709    -0.0000
 69 H      0.9156     1.0000     0.0844     0.9823     0.9823     0.0000
 70 H      0.9157     1.0000     0.0843     0.9768     0.9768    -0.0000
 71 H      0.9145     1.0000     0.0855     0.9681     0.9681    -0.0000
 72 H      0.9149     1.0000     0.0851     0.9767     0.9767     0.0000
 73 H      0.9350     1.0000     0.0650     0.9759     0.9759    -0.0000
 74 H      0.9044     1.0000     0.0956     0.9767     0.9767    -0.0000
 75 C      6.1192     6.0000    -0.1192     3.9010     3.9010    -0.0000
 76 C      6.1162     6.0000    -0.1162     3.8784     3.8784    -0.0000
 77 C      6.1993     6.0000    -0.1993     3.8734     3.8734     0.0000
 78 C      6.1987     6.0000    -0.1987     3.8440     3.8440     0.0000
 79 C      6.1842     6.0000    -0.1842     3.8970     3.8970    -0.0000
 80 H      0.9257     1.0000     0.0743     0.9742     0.9742     0.0000
 81 H      0.9111     1.0000     0.0889     0.9769     0.9769    -0.0000
 82 H      0.9134     1.0000     0.0866     0.9720     0.9720     0.0000
 83 H      0.9316     1.0000     0.0684     0.9781     0.9781    -0.0000
 84 H      0.9104     1.0000     0.0896     0.9737     0.9737     0.0000
 85 H      0.9317     1.0000     0.0683     0.9845     0.9845    -0.0000
 86 H      0.9134     1.0000     0.0866     0.9712     0.9712     0.0000
 87 H      0.9172     1.0000     0.0828     0.9686     0.9686     0.0000
 88 H      0.9084     1.0000     0.0916     0.9699     0.9699     0.0000
 89 H      0.9177     1.0000     0.0823     0.9711     0.9711     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9594 B(  0-C ,  4-C ) :   0.9598 B(  0-C ,  5-H ) :   0.9964 
B(  0-C ,  6-H ) :   0.9964 B(  1-C ,  2-C ) :   0.9557 B(  1-C ,  7-H ) :   0.9927 
B(  1-C ,  8-H ) :   0.9956 B(  2-C ,  3-C ) :   0.9761 B(  2-C ,  9-H ) :   0.9943 
B(  2-C , 10-H ) :   0.9932 B(  3-C ,  4-C ) :   0.9798 B(  3-C , 11-H ) :   0.9900 
B(  3-C , 12-H ) :   0.9937 B(  4-C , 13-H ) :   0.9970 B(  4-C , 14-H ) :   0.9908 
B( 15-C , 16-C ) :   0.9918 B( 15-C , 19-C ) :   0.9920 B( 15-C , 20-H ) :   0.9895 
B( 15-C , 21-H ) :   0.9909 B( 16-C , 17-C ) :   0.9724 B( 16-C , 22-H ) :   0.9998 
B( 16-C , 23-H ) :   0.9867 B( 17-C , 18-C ) :   0.9650 B( 17-C , 24-H ) :   1.0009 
B( 17-C , 25-H ) :   0.9894 B( 18-C , 19-C ) :   0.9648 B( 18-C , 26-H ) :   0.9946 
B( 18-C , 27-H ) :   0.9915 B( 19-C , 28-H ) :   1.0000 B( 19-C , 29-H ) :   0.9997 
B( 30-C , 31-C ) :   0.9707 B( 30-C , 34-C ) :   0.9500 B( 30-C , 35-H ) :   0.9856 
B( 30-C , 36-H ) :   0.9959 B( 31-C , 32-C ) :   0.9729 B( 31-C , 37-H ) :   0.9979 
B( 31-C , 38-H ) :   0.9907 B( 32-C , 33-C ) :   0.9859 B( 32-C , 39-H ) :   0.9881 
B( 32-C , 40-H ) :   0.9912 B( 33-C , 34-C ) :   0.9756 B( 33-C , 41-H ) :   0.9937 
B( 33-C , 42-H ) :   0.9887 B( 34-C , 43-H ) :   0.9913 B( 34-C , 44-H ) :   0.9940 
B( 45-C , 46-C ) :   0.9700 B( 45-C , 49-C ) :   0.9731 B( 45-C , 50-H ) :   1.0013 
B( 45-C , 51-H ) :   0.9962 B( 46-C , 47-C ) :   0.9903 B( 46-C , 52-H ) :   0.9963 
B( 46-C , 53-H ) :   0.9905 B( 47-C , 48-C ) :   0.9524 B( 47-C , 54-H ) :   0.9931 
B( 47-C , 55-H ) :   0.9897 B( 48-C , 49-C ) :   0.9681 B( 48-C , 56-H ) :   0.9979 
B( 48-C , 57-H ) :   1.0013 B( 49-C , 58-H ) :   0.9944 B( 49-C , 59-H ) :   0.9905 
B( 60-C , 61-C ) :   0.9501 B( 60-C , 64-C ) :   0.9669 B( 60-C , 65-H ) :   0.9989 
B( 60-C , 66-H ) :   0.9934 B( 61-C , 62-C ) :   0.9794 B( 61-C , 67-H ) :   0.9914 
B( 61-C , 68-H ) :   1.0012 B( 62-C , 63-C ) :   0.9645 B( 62-C , 69-H ) :   0.9940 
B( 62-C , 70-H ) :   0.9996 B( 63-C , 64-C ) :   0.9656 B( 63-C , 71-H ) :   0.9971 
B( 63-C , 72-H ) :   1.0008 B( 64-C , 73-H ) :   1.0023 B( 64-C , 74-H ) :   0.9856 
B( 75-C , 76-C ) :   0.9667 B( 75-C , 79-C ) :   0.9801 B( 75-C , 80-H ) :   0.9975 
B( 75-C , 81-H ) :   0.9905 B( 76-C , 77-C ) :   0.9668 B( 76-C , 82-H ) :   0.9830 
B( 76-C , 83-H ) :   1.0043 B( 77-C , 78-C ) :   0.9569 B( 77-C , 84-H ) :   0.9925 
B( 77-C , 85-H ) :   0.9937 B( 78-C , 79-C ) :   0.9522 B( 78-C , 86-H ) :   0.9968 
B( 78-C , 87-H ) :   0.9912 B( 79-C , 88-H ) :   0.9931 B( 79-C , 89-H ) :   0.9927 


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

Total SCF time: 0 days 0 hours 4 min 57 sec 

Total time                  ....     297.600 sec
Sum of individual times     ....     293.227 sec  ( 98.5%)

Fock matrix formation       ....     279.116 sec  ( 93.8%)
  Split-RI-J                ....      23.057 sec  (  8.3% of F)
  Chain of spheres X        ....     255.132 sec  ( 91.4% of F)
Diagonalization             ....       2.107 sec  (  0.7%)
Density matrix formation    ....       0.376 sec  (  0.1%)
Population analysis         ....       0.562 sec  (  0.2%)
Initial guess               ....       2.163 sec  (  0.7%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.659 sec  (  0.6%)
SOSCF solution              ....       2.058 sec  (  0.7%)

Maximum memory used throughout the entire SCF-calculation: 313.9 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 (    0.133 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.938 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 (    1.920 sec)
  Aux angular momentum 1               ... done (    2.972 sec)
  Aux angular momentum 2               ... done (    3.143 sec)
  Aux angular momentum 3               ... done (    2.056 sec)
  Aux angular momentum 4               ... done (    0.860 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    11.236 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4222 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     0.795 sec

IA-Transformation
Memory available                       ... 4222 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     5.833 sec

  Phase 2 completed in     7.491 sec
RI-Integral transformation completed in    18.737 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 =  1255.734 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.086659917 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                  ...    23966
Total number of batches                      ...      410
Average number of points per batch           ...       58
Average number of grid points per atom       ...      266

Memory available               ... 4095.5 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6457e-01 (  10.0 sec)
     CP-SCF ITERATION   1:   3.4759e-02 (  10.1 sec)
     CP-SCF ITERATION   2:   7.8406e-03 (  10.2 sec)
     CP-SCF ITERATION   3:   1.6844e-03 (  10.5 sec)
     CP-SCF ITERATION   4:   5.2887e-04 (  10.4 sec)
     CP-SCF ITERATION   5:   9.3498e-05 (  10.2 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

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

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

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

Starting the three-index derivative integrals:

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

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

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

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


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

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

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

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

Total number of grid points                  ...   399112
Total number of batches                      ...     6284
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4435
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 :   -0.198096
   1 C :   -0.168386
   2 C :   -0.202913
   3 C :   -0.173643
   4 C :   -0.141993
   5 H :    0.088383
   6 H :    0.098363
   7 H :    0.040849
   8 H :    0.096214
   9 H :    0.098354
  10 H :    0.099086
  11 H :    0.092940
  12 H :    0.093641
  13 H :    0.080303
  14 H :    0.104155
  15 C :   -0.156275
  16 C :   -0.164032
  17 C :   -0.185835
  18 C :   -0.094414
  19 C :   -0.191113
  20 H :    0.078613
  21 H :    0.083638
  22 H :    0.068722
  23 H :    0.092482
  24 H :    0.078739
  25 H :    0.100022
  26 H :    0.030262
  27 H :    0.069132
  28 H :    0.085908
  29 H :    0.090864
  30 C :   -0.199991
  31 C :   -0.156330
  32 C :   -0.112107
  33 C :   -0.168478
  34 C :   -0.184336
  35 H :    0.090489
  36 H :    0.095932
  37 H :    0.086959
  38 H :    0.087720
  39 H :    0.093756
  40 H :    0.041656
  41 H :    0.090085
  42 H :    0.079748
  43 H :    0.090616
  44 H :    0.071231
  45 C :   -0.170761
  46 C :   -0.186720
  47 C :   -0.154933
  48 C :   -0.150489
  49 C :   -0.111227
  50 H :    0.085180
  51 H :    0.090837
  52 H :    0.075680
  53 H :    0.089910
  54 H :    0.059656
  55 H :    0.075725
  56 H :    0.080152
  57 H :    0.083943
  58 H :    0.043509
  59 H :    0.084391
  60 C :   -0.188532
  61 C :   -0.180811
  62 C :   -0.129375
  63 C :   -0.195094
  64 C :   -0.142942
  65 H :    0.090637
  66 H :    0.050677
  67 H :    0.094725
  68 H :    0.079701
  69 H :    0.088330
  70 H :    0.088200
  71 H :    0.089399
  72 H :    0.089246
  73 H :    0.068907
  74 H :    0.099803
  75 C :   -0.126264
  76 C :   -0.125093
  77 C :   -0.205717
  78 C :   -0.206423
  79 C :   -0.192596
  80 H :    0.078052
  81 H :    0.093013
  82 H :    0.090415
  83 H :    0.072480
  84 H :    0.093784
  85 H :    0.070903
  86 H :    0.090645
  87 H :    0.086647
  88 H :    0.095420
  89 H :    0.086086
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.244279
   1 C :   -0.243106
   2 C :   -0.241692
   3 C :   -0.223814
   4 C :   -0.258634
   5 H :    0.117620
   6 H :    0.115589
   7 H :    0.105656
   8 H :    0.118192
   9 H :    0.115299
  10 H :    0.120680
  11 H :    0.124054
  12 H :    0.117726
  13 H :    0.129557
  14 H :    0.118955
  15 C :   -0.243530
  16 C :   -0.237657
  17 C :   -0.244420
  18 C :   -0.232325
  19 C :   -0.248711
  20 H :    0.123702
  21 H :    0.123290
  22 H :    0.123413
  23 H :    0.118928
  24 H :    0.123385
  25 H :    0.113861
  26 H :    0.130524
  27 H :    0.131037
  28 H :    0.121573
  29 H :    0.121144
  30 C :   -0.246138
  31 C :   -0.237055
  32 C :   -0.252489
  33 C :   -0.262914
  34 C :   -0.226704
  35 H :    0.121262
  36 H :    0.127317
  37 H :    0.125058
  38 H :    0.115504
  39 H :    0.135311
  40 H :    0.120339
  41 H :    0.127406
  42 H :    0.122784
  43 H :    0.124053
  44 H :    0.112728
  45 C :   -0.237029
  46 C :   -0.276805
  47 C :   -0.270304
  48 C :   -0.229746
  49 C :   -0.231461
  50 H :    0.131401
  51 H :    0.119035
  52 H :    0.130879
  53 H :    0.131628
  54 H :    0.131553
  55 H :    0.133032
  56 H :    0.113717
  57 H :    0.117819
  58 H :    0.118334
  59 H :    0.121282
  60 C :   -0.245318
  61 C :   -0.261671
  62 C :   -0.238953
  63 C :   -0.251809
  64 C :   -0.233433
  65 H :    0.122664
  66 H :    0.119229
  67 H :    0.117698
  68 H :    0.133465
  69 H :    0.120375
  70 H :    0.128617
  71 H :    0.124351
  72 H :    0.117400
  73 H :    0.124756
  74 H :    0.122510
  75 C :   -0.253953
  76 C :   -0.240527
  77 C :   -0.223391
  78 C :   -0.270444
  79 C :   -0.248192
  80 H :    0.137208
  81 H :    0.112068
  82 H :    0.123708
  83 H :    0.119413
  84 H :    0.122151
  85 H :    0.111576
  86 H :    0.123439
  87 H :    0.123813
  88 H :    0.129454
  89 H :    0.127984

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.769365  s :     2.769365
      pz      :     1.002839  p :     3.017572
      px      :     1.007846
      py      :     1.006887
      dz2     :     0.090613  d :     0.413006
      dxz     :     0.039017
      dyz     :     0.102605
      dx2y2   :     0.107413
      dxy     :     0.073359
      f0      :     0.005037  f :     0.044336
      f+1     :     0.005340
      f-1     :     0.008079
      f+2     :     0.004716
      f-2     :     0.006812
      f+3     :     0.007871
      f-3     :     0.006480
  1 C s       :     2.778829  s :     2.778829
      pz      :     1.007318  p :     3.024471
      px      :     1.008340
      py      :     1.008812
      dz2     :     0.060761  d :     0.397248
      dxz     :     0.098335
      dyz     :     0.074818
      dx2y2   :     0.074171
      dxy     :     0.089163
      f0      :     0.006217  f :     0.042559
      f+1     :     0.005704
      f-1     :     0.005221
      f+2     :     0.005891
      f-2     :     0.006186
      f+3     :     0.008066
      f-3     :     0.005274
  2 C s       :     2.788957  s :     2.788957
      pz      :     1.008432  p :     3.015778
      px      :     1.013831
      py      :     0.993515
      dz2     :     0.106934  d :     0.395486
      dxz     :     0.040973
      dyz     :     0.070590
      dx2y2   :     0.082956
      dxy     :     0.094033
      f0      :     0.005316  f :     0.041472
      f+1     :     0.004257
      f-1     :     0.005503
      f+2     :     0.006750
      f-2     :     0.006755
      f+3     :     0.005101
      f-3     :     0.007789
  3 C s       :     2.796542  s :     2.796542
      pz      :     1.001908  p :     2.999831
      px      :     1.013116
      py      :     0.984808
      dz2     :     0.051675  d :     0.386972
      dxz     :     0.092288
      dyz     :     0.093875
      dx2y2   :     0.098413
      dxy     :     0.050721
      f0      :     0.006330  f :     0.040468
      f+1     :     0.005726
      f-1     :     0.004599
      f+2     :     0.006821
      f-2     :     0.005167
      f+3     :     0.005624
      f-3     :     0.006202
  4 C s       :     2.776434  s :     2.776434
      pz      :     1.006195  p :     3.004055
      px      :     0.997236
      py      :     1.000624
      dz2     :     0.089364  d :     0.431576
      dxz     :     0.068396
      dyz     :     0.079788
      dx2y2   :     0.082201
      dxy     :     0.111827
      f0      :     0.005370  f :     0.046569
      f+1     :     0.006076
      f-1     :     0.004755
      f+2     :     0.006670
      f-2     :     0.008059
      f+3     :     0.006806
      f-3     :     0.008833
  5 H s       :     0.812906  s :     0.812906
      pz      :     0.032936  p :     0.069473
      px      :     0.016889
      py      :     0.019649
  6 H s       :     0.814260  s :     0.814260
      pz      :     0.016539  p :     0.070152
      px      :     0.038953
      py      :     0.014660
  7 H s       :     0.821722  s :     0.821722
      pz      :     0.026159  p :     0.072622
      px      :     0.028891
      py      :     0.017572
  8 H s       :     0.814278  s :     0.814278
      pz      :     0.018419  p :     0.067530
      px      :     0.018904
      py      :     0.030207
  9 H s       :     0.817782  s :     0.817782
      pz      :     0.037349  p :     0.066919
      px      :     0.014892
      py      :     0.014677
 10 H s       :     0.815587  s :     0.815587
      pz      :     0.014113  p :     0.063732
      px      :     0.030659
      py      :     0.018961
 11 H s       :     0.815602  s :     0.815602
      pz      :     0.019890  p :     0.060344
      px      :     0.012085
      py      :     0.028369
 12 H s       :     0.815000  s :     0.815000
      pz      :     0.022272  p :     0.067274
      px      :     0.030609
      py      :     0.014393
 13 H s       :     0.814033  s :     0.814033
      pz      :     0.014285  p :     0.056410
      px      :     0.020727
      py      :     0.021398
 14 H s       :     0.815523  s :     0.815523
      pz      :     0.034521  p :     0.065522
      px      :     0.014826
      py      :     0.016176
 15 C s       :     2.770018  s :     2.770018
      pz      :     1.010991  p :     3.008374
      px      :     1.006972
      py      :     0.990410
      dz2     :     0.105063  d :     0.417668
      dxz     :     0.070787
      dyz     :     0.096535
      dx2y2   :     0.051560
      dxy     :     0.093723
      f0      :     0.007272  f :     0.047472
      f+1     :     0.008801
      f-1     :     0.010719
      f+2     :     0.005652
      f-2     :     0.005115
      f+3     :     0.003612
      f-3     :     0.006302
 16 C s       :     2.778083  s :     2.778083
      pz      :     0.998944  p :     3.004173
      px      :     1.014692
      py      :     0.990536
      dz2     :     0.067892  d :     0.410867
      dxz     :     0.092183
      dyz     :     0.093726
      dx2y2   :     0.094137
      dxy     :     0.062929
      f0      :     0.006170  f :     0.044534
      f+1     :     0.003791
      f-1     :     0.009731
      f+2     :     0.007279
      f-2     :     0.005180
      f+3     :     0.007797
      f-3     :     0.004587
 17 C s       :     2.768315  s :     2.768315
      pz      :     0.998286  p :     3.012725
      px      :     1.021001
      py      :     0.993438
      dz2     :     0.106504  d :     0.417802
      dxz     :     0.067139
      dyz     :     0.097336
      dx2y2   :     0.049239
      dxy     :     0.097583
      f0      :     0.007671  f :     0.045578
      f+1     :     0.006389
      f-1     :     0.008762
      f+2     :     0.008670
      f-2     :     0.005576
      f+3     :     0.004161
      f-3     :     0.004348
 18 C s       :     2.782763  s :     2.782763
      pz      :     0.995396  p :     3.001993
      px      :     1.011185
      py      :     0.995412
      dz2     :     0.074384  d :     0.403486
      dxz     :     0.092751
      dyz     :     0.089336
      dx2y2   :     0.084438
      dxy     :     0.062577
      f0      :     0.008297  f :     0.044082
      f+1     :     0.004718
      f-1     :     0.007358
      f+2     :     0.006055
      f-2     :     0.006401
      f+3     :     0.006878
      f-3     :     0.004376
 19 C s       :     2.779444  s :     2.779444
      pz      :     1.003188  p :     2.991225
      px      :     1.008559
      py      :     0.979477
      dz2     :     0.087940  d :     0.431545
      dxz     :     0.094096
      dyz     :     0.103870
      dx2y2   :     0.059687
      dxy     :     0.085951
      f0      :     0.008987  f :     0.046497
      f+1     :     0.005567
      f-1     :     0.009791
      f+2     :     0.006325
      f-2     :     0.005662
      f+3     :     0.004431
      f-3     :     0.005733
 20 H s       :     0.812256  s :     0.812256
      pz      :     0.014503  p :     0.064041
      px      :     0.032399
      py      :     0.017140
 21 H s       :     0.806906  s :     0.806906
      pz      :     0.017972  p :     0.069804
      px      :     0.029785
      py      :     0.022046
 22 H s       :     0.810641  s :     0.810641
      pz      :     0.026206  p :     0.065945
      px      :     0.025362
      py      :     0.014378
 23 H s       :     0.816035  s :     0.816035
      pz      :     0.017904  p :     0.065038
      px      :     0.032975
      py      :     0.014158
 24 H s       :     0.811293  s :     0.811293
      pz      :     0.015826  p :     0.065322
      px      :     0.031852
      py      :     0.017644
 25 H s       :     0.815698  s :     0.815698
      pz      :     0.015132  p :     0.070441
      px      :     0.024811
      py      :     0.030499
 26 H s       :     0.802070  s :     0.802070
      pz      :     0.017551  p :     0.067406
      px      :     0.035523
      py      :     0.014332
 27 H s       :     0.807628  s :     0.807628
      pz      :     0.022135  p :     0.061334
      px      :     0.024158
      py      :     0.015042
 28 H s       :     0.817575  s :     0.817575
      pz      :     0.015033  p :     0.060852
      px      :     0.024692
      py      :     0.021127
 29 H s       :     0.815666  s :     0.815666
      pz      :     0.019355  p :     0.063190
      px      :     0.029123
      py      :     0.014712
 30 C s       :     2.778178  s :     2.778178
      pz      :     1.011652  p :     3.014101
      px      :     0.995904
      py      :     1.006545
      dz2     :     0.104755  d :     0.407794
      dxz     :     0.047228
      dyz     :     0.074262
      dx2y2   :     0.082503
      dxy     :     0.099046
      f0      :     0.004243  f :     0.046065
      f+1     :     0.006570
      f-1     :     0.006614
      f+2     :     0.006579
      f-2     :     0.008423
      f+3     :     0.005645
      f-3     :     0.007993
 31 C s       :     2.759318  s :     2.759318
      pz      :     0.997745  p :     2.999292
      px      :     1.002745
      py      :     0.998802
      dz2     :     0.085832  d :     0.431747
      dxz     :     0.085662
      dyz     :     0.101565
      dx2y2   :     0.068323
      dxy     :     0.090366
      f0      :     0.009315  f :     0.046698
      f+1     :     0.004762
      f-1     :     0.006606
      f+2     :     0.006249
      f-2     :     0.008691
      f+3     :     0.005491
      f-3     :     0.005585
 32 C s       :     2.767950  s :     2.767950
      pz      :     0.993992  p :     2.990761
      px      :     1.000174
      py      :     0.996594
      dz2     :     0.080608  d :     0.442323
      dxz     :     0.109548
      dyz     :     0.079241
      dx2y2   :     0.076702
      dxy     :     0.096224
      f0      :     0.006195  f :     0.051455
      f+1     :     0.007953
      f-1     :     0.007677
      f+2     :     0.007377
      f-2     :     0.008484
      f+3     :     0.007967
      f-3     :     0.005803
 33 C s       :     2.761434  s :     2.761434
      pz      :     0.995841  p :     2.996104
      px      :     1.001035
      py      :     0.999228
      dz2     :     0.058304  d :     0.455969
      dxz     :     0.091996
      dyz     :     0.115491
      dx2y2   :     0.074985
      dxy     :     0.115193
      f0      :     0.005231  f :     0.049407
      f+1     :     0.006167
      f-1     :     0.007537
      f+2     :     0.006193
      f-2     :     0.007954
      f+3     :     0.006483
      f-3     :     0.009843
 34 C s       :     2.788703  s :     2.788703
      pz      :     0.994735  p :     2.992555
      px      :     0.997019
      py      :     1.000800
      dz2     :     0.057833  d :     0.402213
      dxz     :     0.094222
      dyz     :     0.087378
      dx2y2   :     0.065173
      dxy     :     0.097605
      f0      :     0.004610  f :     0.043234
      f+1     :     0.007023
      f-1     :     0.006089
      f+2     :     0.005213
      f-2     :     0.006560
      f+3     :     0.008204
      f-3     :     0.005534
 35 H s       :     0.816807  s :     0.816807
      pz      :     0.012497  p :     0.061931
      px      :     0.031418
      py      :     0.018016
 36 H s       :     0.804575  s :     0.804575
      pz      :     0.034500  p :     0.068107
      px      :     0.018629
      py      :     0.014978
 37 H s       :     0.805274  s :     0.805274
      pz      :     0.020522  p :     0.069668
      px      :     0.021951
      py      :     0.027196
 38 H s       :     0.813168  s :     0.813168
      pz      :     0.019535  p :     0.071327
      px      :     0.033055
      py      :     0.018737
 39 H s       :     0.809179  s :     0.809179
      pz      :     0.010961  p :     0.055510
      px      :     0.017570
      py      :     0.026979
 40 H s       :     0.811761  s :     0.811761
      pz      :     0.027526  p :     0.067900
      px      :     0.022050
      py      :     0.018324
 41 H s       :     0.805712  s :     0.805712
      pz      :     0.018018  p :     0.066881
      px      :     0.028057
      py      :     0.020806
 42 H s       :     0.814389  s :     0.814389
      pz      :     0.025146  p :     0.062828
      px      :     0.015695
      py      :     0.021987
 43 H s       :     0.817342  s :     0.817342
      pz      :     0.025420  p :     0.058604
      px      :     0.019276
      py      :     0.013908
 44 H s       :     0.817022  s :     0.817022
      pz      :     0.019505  p :     0.070251
      px      :     0.020976
      py      :     0.029770
 45 C s       :     2.760105  s :     2.760105
      pz      :     1.006342  p :     2.988128
      px      :     0.987043
      py      :     0.994742
      dz2     :     0.052148  d :     0.439750
      dxz     :     0.095803
      dyz     :     0.088628
      dx2y2   :     0.097931
      dxy     :     0.105240
      f0      :     0.004188  f :     0.049046
      f+1     :     0.005731
      f-1     :     0.006526
      f+2     :     0.006274
      f-2     :     0.006671
      f+3     :     0.011490
      f-3     :     0.008167
 46 C s       :     2.743681  s :     2.743681
      pz      :     0.989299  p :     2.993427
      px      :     1.009569
      py      :     0.994559
      dz2     :     0.051635  d :     0.483222
      dxz     :     0.119066
      dyz     :     0.082887
      dx2y2   :     0.112864
      dxy     :     0.116770
      f0      :     0.004936  f :     0.056475
      f+1     :     0.006299
      f-1     :     0.006140
      f+2     :     0.006800
      f-2     :     0.008160
      f+3     :     0.014221
      f-3     :     0.009920
 47 C s       :     2.752361  s :     2.752361
      pz      :     0.978634  p :     2.981584
      px      :     1.022234
      py      :     0.980716
      dz2     :     0.054918  d :     0.480839
      dxz     :     0.084320
      dyz     :     0.111233
      dx2y2   :     0.109336
      dxy     :     0.121033
      f0      :     0.006561  f :     0.055520
      f+1     :     0.004853
      f-1     :     0.005498
      f+2     :     0.006752
      f-2     :     0.007509
      f+3     :     0.012888
      f-3     :     0.011459
 48 C s       :     2.760014  s :     2.760014
      pz      :     1.012021  p :     2.995717
      px      :     0.990489
      py      :     0.993207
      dz2     :     0.091716  d :     0.426804
      dxz     :     0.063439
      dyz     :     0.076191
      dx2y2   :     0.100053
      dxy     :     0.095405
      f0      :     0.006506  f :     0.047211
      f+1     :     0.003797
      f-1     :     0.005729
      f+2     :     0.005243
      f-2     :     0.007771
      f+3     :     0.007193
      f-3     :     0.010972
 49 C s       :     2.761268  s :     2.761268
      pz      :     1.016951  p :     3.005026
      px      :     0.994790
      py      :     0.993284
      dz2     :     0.088722  d :     0.418745
      dxz     :     0.084810
      dyz     :     0.048436
      dx2y2   :     0.110238
      dxy     :     0.086540
      f0      :     0.005357  f :     0.046423
      f+1     :     0.005992
      f-1     :     0.003390
      f+2     :     0.008641
      f-2     :     0.006003
      f+3     :     0.007331
      f-3     :     0.009709
 50 H s       :     0.809339  s :     0.809339
      pz      :     0.024282  p :     0.059260
      px      :     0.016275
      py      :     0.018703
 51 H s       :     0.813467  s :     0.813467
      pz      :     0.031297  p :     0.067498
      px      :     0.020372
      py      :     0.015828
 52 H s       :     0.808172  s :     0.808172
      pz      :     0.023435  p :     0.060949
      px      :     0.017802
      py      :     0.019712
 53 H s       :     0.809462  s :     0.809462
      pz      :     0.027970  p :     0.058910
      px      :     0.018624
      py      :     0.012316
 54 H s       :     0.809728  s :     0.809728
      pz      :     0.025065  p :     0.058719
      px      :     0.012980
      py      :     0.020675
 55 H s       :     0.809388  s :     0.809388
      pz      :     0.028391  p :     0.057580
      px      :     0.012434
      py      :     0.016755
 56 H s       :     0.815904  s :     0.815904
      pz      :     0.019852  p :     0.070379
      px      :     0.032095
      py      :     0.018432
 57 H s       :     0.813406  s :     0.813406
      pz      :     0.036131  p :     0.068775
      px      :     0.016683
      py      :     0.015961
 58 H s       :     0.811014  s :     0.811014
      pz      :     0.036761  p :     0.070652
      px      :     0.017677
      py      :     0.016214
 59 H s       :     0.812011  s :     0.812011
      pz      :     0.018754  p :     0.066707
      px      :     0.015452
      py      :     0.032500
 60 C s       :     2.764124  s :     2.764124
      pz      :     1.000508  p :     2.999283
      px      :     1.011973
      py      :     0.986801
      dz2     :     0.072901  d :     0.434463
      dxz     :     0.094346
      dyz     :     0.094280
      dx2y2   :     0.075047
      dxy     :     0.097888
      f0      :     0.007052  f :     0.047448
      f+1     :     0.005716
      f-1     :     0.007060
      f+2     :     0.007258
      f-2     :     0.006670
      f+3     :     0.008390
      f-3     :     0.005302
 61 C s       :     2.749427  s :     2.749427
      pz      :     1.000588  p :     2.999295
      px      :     0.994855
      py      :     1.003852
      dz2     :     0.128100  d :     0.459696
      dxz     :     0.041677
      dyz     :     0.087615
      dx2y2   :     0.094822
      dxy     :     0.107482
      f0      :     0.005591  f :     0.053254
      f+1     :     0.004563
      f-1     :     0.008794
      f+2     :     0.008790
      f-2     :     0.009685
      f+3     :     0.006316
      f-3     :     0.009514
 62 C s       :     2.750958  s :     2.750958
      pz      :     1.001255  p :     2.998728
      px      :     0.997471
      py      :     1.000002
      dz2     :     0.064656  d :     0.439276
      dxz     :     0.090822
      dyz     :     0.110543
      dx2y2   :     0.109271
      dxy     :     0.063985
      f0      :     0.007374  f :     0.049992
      f+1     :     0.005214
      f-1     :     0.007922
      f+2     :     0.007986
      f-2     :     0.006530
      f+3     :     0.008519
      f-3     :     0.006448
 63 C s       :     2.763196  s :     2.763196
      pz      :     1.005371  p :     3.000154
      px      :     1.000612
      py      :     0.994172
      dz2     :     0.090709  d :     0.440139
      dxz     :     0.061780
      dyz     :     0.091428
      dx2y2   :     0.081713
      dxy     :     0.114509
      f0      :     0.005188  f :     0.048320
      f+1     :     0.006440
      f-1     :     0.007642
      f+2     :     0.006783
      f-2     :     0.005707
      f+3     :     0.006183
      f-3     :     0.010377
 64 C s       :     2.771952  s :     2.771952
      pz      :     0.993752  p :     3.000961
      px      :     0.998324
      py      :     1.008886
      dz2     :     0.099508  d :     0.413683
      dxz     :     0.040519
      dyz     :     0.096944
      dx2y2   :     0.105333
      dxy     :     0.071378
      f0      :     0.006405  f :     0.046837
      f+1     :     0.005154
      f-1     :     0.006494
      f+2     :     0.007224
      f-2     :     0.006764
      f+3     :     0.008974
      f-3     :     0.005821
 65 H s       :     0.813446  s :     0.813446
      pz      :     0.015908  p :     0.063889
      px      :     0.019270
      py      :     0.028711
 66 H s       :     0.813388  s :     0.813388
      pz      :     0.023532  p :     0.067383
      px      :     0.024768
      py      :     0.019083
 67 H s       :     0.814477  s :     0.814477
      pz      :     0.037344  p :     0.067825
      px      :     0.015730
      py      :     0.014751
 68 H s       :     0.806788  s :     0.806788
      pz      :     0.013187  p :     0.059747
      px      :     0.029429
      py      :     0.017131
 69 H s       :     0.812456  s :     0.812456
      pz      :     0.023209  p :     0.067170
      px      :     0.015249
      py      :     0.028711
 70 H s       :     0.802672  s :     0.802672
      pz      :     0.020644  p :     0.068711
      px      :     0.032076
      py      :     0.015991
 71 H s       :     0.815086  s :     0.815086
      pz      :     0.014081  p :     0.060563
      px      :     0.026371
      py      :     0.020111
 72 H s       :     0.814132  s :     0.814132
      pz      :     0.032847  p :     0.068468
      px      :     0.017065
      py      :     0.018555
 73 H s       :     0.811618  s :     0.811618
      pz      :     0.014192  p :     0.063626
      px      :     0.035437
      py      :     0.013996
 74 H s       :     0.812657  s :     0.812657
      pz      :     0.034601  p :     0.064834
      px      :     0.014437
      py      :     0.015796
 75 C s       :     2.744634  s :     2.744634
      pz      :     1.001682  p :     3.006023
      px      :     0.992871
      py      :     1.011469
      dz2     :     0.098227  d :     0.451174
      dxz     :     0.074216
      dyz     :     0.048488
      dx2y2   :     0.132760
      dxy     :     0.097483
      f0      :     0.007836  f :     0.052122
      f+1     :     0.005632
      f-1     :     0.002934
      f+2     :     0.007757
      f-2     :     0.007265
      f+3     :     0.009459
      f-3     :     0.011237
 76 C s       :     2.770562  s :     2.770562
      pz      :     1.002755  p :     2.992645
      px      :     0.999306
      py      :     0.990584
      dz2     :     0.057872  d :     0.428797
      dxz     :     0.115974
      dyz     :     0.070186
      dx2y2   :     0.091282
      dxy     :     0.093483
      f0      :     0.003964  f :     0.048522
      f+1     :     0.007330
      f-1     :     0.007436
      f+2     :     0.004577
      f-2     :     0.006311
      f+3     :     0.008616
      f-3     :     0.010288
 77 C s       :     2.789571  s :     2.789571
      pz      :     1.021172  p :     3.000065
      px      :     0.987969
      py      :     0.990923
      dz2     :     0.051299  d :     0.392235
      dxz     :     0.072522
      dyz     :     0.085078
      dx2y2   :     0.087362
      dxy     :     0.095973
      f0      :     0.004285  f :     0.041520
      f+1     :     0.004388
      f-1     :     0.004193
      f+2     :     0.005778
      f-2     :     0.006199
      f+3     :     0.007656
      f-3     :     0.009021
 78 C s       :     2.766707  s :     2.766707
      pz      :     1.024323  p :     3.011831
      px      :     0.980336
      py      :     1.007171
      dz2     :     0.066301  d :     0.444072
      dxz     :     0.084352
      dyz     :     0.076470
      dx2y2   :     0.099413
      dxy     :     0.117536
      f0      :     0.005102  f :     0.047833
      f+1     :     0.005013
      f-1     :     0.004818
      f+2     :     0.006137
      f-2     :     0.007242
      f+3     :     0.011360
      f-3     :     0.008160
 79 C s       :     2.775433  s :     2.775433
      pz      :     0.999205  p :     2.989380
      px      :     0.981469
      py      :     1.008706
      dz2     :     0.053093  d :     0.435563
      dxz     :     0.107239
      dyz     :     0.079021
      dx2y2   :     0.096182
      dxy     :     0.100028
      f0      :     0.003889  f :     0.047815
      f+1     :     0.005919
      f-1     :     0.006358
      f+2     :     0.006534
      f-2     :     0.006055
      f+3     :     0.011438
      f-3     :     0.007623
 80 H s       :     0.798841  s :     0.798841
      pz      :     0.034700  p :     0.063950
      px      :     0.014868
      py      :     0.014381
 81 H s       :     0.812299  s :     0.812299
      pz      :     0.021611  p :     0.075633
      px      :     0.017897
      py      :     0.036124
 82 H s       :     0.815380  s :     0.815380
      pz      :     0.028441  p :     0.060912
      px      :     0.018785
      py      :     0.013687
 83 H s       :     0.812412  s :     0.812412
      pz      :     0.030191  p :     0.068175
      px      :     0.021235
      py      :     0.016750
 84 H s       :     0.818953  s :     0.818953
      pz      :     0.030042  p :     0.058895
      px      :     0.013285
      py      :     0.015568
 85 H s       :     0.817320  s :     0.817320
      pz      :     0.027526  p :     0.071104
      px      :     0.016737
      py      :     0.026842
 86 H s       :     0.810064  s :     0.810064
      pz      :     0.033392  p :     0.066497
      px      :     0.018006
      py      :     0.015099
 87 H s       :     0.815808  s :     0.815808
      pz      :     0.019795  p :     0.060379
      px      :     0.020493
      py      :     0.020092
 88 H s       :     0.810406  s :     0.810406
      pz      :     0.024531  p :     0.060140
      px      :     0.018641
      py      :     0.016967
 89 H s       :     0.816598  s :     0.816598
      pz      :     0.027047  p :     0.055418
      px      :     0.017213
      py      :     0.011158


                      *****************************
                      * 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      6.1981     6.0000    -0.1981     4.0080     3.6814     0.3266
  1 C      6.1684     6.0000    -0.1684     3.9597     3.6266     0.3332
  2 C      6.2029     6.0000    -0.2029     3.9827     3.6510     0.3317
  3 C      6.1736     6.0000    -0.1736     4.0200     3.6939     0.3261
  4 C      6.1420     6.0000    -0.1420     3.9736     3.6488     0.3248
  5 H      0.9116     1.0000     0.0884     0.9811     0.9301     0.0510
  6 H      0.9016     1.0000     0.0984     0.9838     0.9326     0.0512
  7 H      0.9592     1.0000     0.0408     0.9923     0.9359     0.0564
  8 H      0.9038     1.0000     0.0962     0.9750     0.9244     0.0506
  9 H      0.9016     1.0000     0.0984     0.9835     0.9315     0.0520
 10 H      0.9009     1.0000     0.0991     0.9794     0.9270     0.0524
 11 H      0.9071     1.0000     0.0929     0.9857     0.9324     0.0533
 12 H      0.9064     1.0000     0.0936     0.9850     0.9341     0.0509
 13 H      0.9197     1.0000     0.0803     0.9850     0.9287     0.0564
 14 H      0.8958     1.0000     0.1042     0.9783     0.9281     0.0502
 15 C      6.1563     6.0000    -0.1563     4.0476     3.7281     0.3195
 16 C      6.1640     6.0000    -0.1640     4.0234     3.6967     0.3267
 17 C      6.1858     6.0000    -0.1858     4.0182     3.6937     0.3246
 18 C      6.0944     6.0000    -0.0944     3.9555     3.6319     0.3236
 19 C      6.1911     6.0000    -0.1911     4.0473     3.7192     0.3280
 20 H      0.9214     1.0000     0.0786     0.9906     0.9384     0.0521
 21 H      0.9164     1.0000     0.0836     0.9895     0.9394     0.0501
 22 H      0.9313     1.0000     0.0687     0.9969     0.9425     0.0545
 23 H      0.9075     1.0000     0.0925     0.9833     0.9318     0.0515
 24 H      0.9213     1.0000     0.0787     0.9851     0.9324     0.0528
 25 H      0.9000     1.0000     0.1000     0.9846     0.9349     0.0497
 26 H      0.9697     1.0000     0.0303     1.0463     0.9897     0.0567
 27 H      0.9309     1.0000     0.0691     0.9910     0.9352     0.0558
 28 H      0.9141     1.0000     0.0859     0.9834     0.9295     0.0539
 29 H      0.9091     1.0000     0.0909     0.9797     0.9274     0.0523
 30 C      6.2000     6.0000    -0.2000     3.9822     3.6533     0.3288
 31 C      6.1563     6.0000    -0.1563     4.0384     3.7180     0.3204
 32 C      6.1121     6.0000    -0.1121     3.9864     3.6667     0.3197
 33 C      6.1685     6.0000    -0.1685     4.0533     3.7306     0.3226
 34 C      6.1843     6.0000    -0.1843     3.9872     3.6556     0.3315
 35 H      0.9095     1.0000     0.0905     0.9837     0.9309     0.0528
 36 H      0.9041     1.0000     0.0959     0.9863     0.9353     0.0510
 37 H      0.9130     1.0000     0.0870     0.9911     0.9411     0.0500
 38 H      0.9123     1.0000     0.0877     0.9900     0.9402     0.0498
 39 H      0.9062     1.0000     0.0938     0.9898     0.9363     0.0535
 40 H      0.9583     1.0000     0.0417     0.9955     0.9409     0.0546
 41 H      0.9099     1.0000     0.0901     0.9846     0.9340     0.0506
 42 H      0.9203     1.0000     0.0797     0.9858     0.9323     0.0535
 43 H      0.9094     1.0000     0.0906     0.9833     0.9292     0.0540
 44 H      0.9288     1.0000     0.0712     0.9909     0.9359     0.0550
 45 C      6.1708     6.0000    -0.1708     4.0321     3.7148     0.3173
 46 C      6.1867     6.0000    -0.1867     4.0338     3.7206     0.3132
 47 C      6.1549     6.0000    -0.1549     3.9778     3.6593     0.3184
 48 C      6.1505     6.0000    -0.1505     3.9963     3.6813     0.3151
 49 C      6.1112     6.0000    -0.1112     3.9807     3.6677     0.3130
 50 H      0.9148     1.0000     0.0852     0.9825     0.9287     0.0538
 51 H      0.9092     1.0000     0.0908     0.9816     0.9312     0.0504
 52 H      0.9243     1.0000     0.0757     0.9865     0.9322     0.0543
 53 H      0.9101     1.0000     0.0899     0.9801     0.9274     0.0526
 54 H      0.9403     1.0000     0.0597     0.9890     0.9319     0.0571
 55 H      0.9243     1.0000     0.0757     0.9869     0.9322     0.0547
 56 H      0.9198     1.0000     0.0802     0.9890     0.9390     0.0501
 57 H      0.9161     1.0000     0.0839     0.9861     0.9357     0.0504
 58 H      0.9565     1.0000     0.0435     1.0245     0.9719     0.0526
 59 H      0.9156     1.0000     0.0844     0.9895     0.9387     0.0509
 60 C      6.1885     6.0000    -0.1885     3.9730     3.6488     0.3242
 61 C      6.1808     6.0000    -0.1808     4.0026     3.6858     0.3168
 62 C      6.1294     6.0000    -0.1294     4.0074     3.6986     0.3088
 63 C      6.1951     6.0000    -0.1951     4.0046     3.6799     0.3247
 64 C      6.1429     6.0000    -0.1429     3.9909     3.6686     0.3222
 65 H      0.9094     1.0000     0.0906     0.9834     0.9306     0.0528
 66 H      0.9493     1.0000     0.0507     0.9907     0.9328     0.0579
 67 H      0.9053     1.0000     0.0947     0.9817     0.9313     0.0504
 68 H      0.9203     1.0000     0.0797     0.9803     0.9265     0.0538
 69 H      0.9117     1.0000     0.0883     0.9915     0.9416     0.0499
 70 H      0.9118     1.0000     0.0882     0.9863     0.9361     0.0501
 71 H      0.9106     1.0000     0.0894     0.9774     0.9232     0.0543
 72 H      0.9108     1.0000     0.0892     0.9857     0.9351     0.0506
 73 H      0.9311     1.0000     0.0689     0.9859     0.9309     0.0550
 74 H      0.9002     1.0000     0.0998     0.9853     0.9352     0.0501
 75 C      6.1263     6.0000    -0.1263     4.0042     3.6978     0.3064
 76 C      6.1251     6.0000    -0.1251     3.9870     3.6665     0.3205
 77 C      6.2057     6.0000    -0.2057     3.9856     3.6537     0.3319
 78 C      6.2064     6.0000    -0.2064     3.9595     3.6328     0.3267
 79 C      6.1926     6.0000    -0.1926     4.0086     3.6835     0.3251
 80 H      0.9219     1.0000     0.0781     0.9842     0.9312     0.0530
 81 H      0.9070     1.0000     0.0930     0.9859     0.9391     0.0467
 82 H      0.9096     1.0000     0.0904     0.9814     0.9291     0.0524
 83 H      0.9275     1.0000     0.0725     0.9877     0.9366     0.0510
 84 H      0.9062     1.0000     0.0938     0.9827     0.9290     0.0537
 85 H      0.9291     1.0000     0.0709     0.9963     0.9411     0.0552
 86 H      0.9094     1.0000     0.0906     0.9805     0.9283     0.0522
 87 H      0.9134     1.0000     0.0866     0.9783     0.9226     0.0557
 88 H      0.9046     1.0000     0.0954     0.9792     0.9256     0.0536
 89 H      0.9139     1.0000     0.0861     0.9805     0.9249     0.0556

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8924 B(  0-C ,  4-C ) :   0.8996 B(  0-C ,  5-H ) :   0.9557 
B(  0-C ,  6-H ) :   0.9554 B(  1-C ,  2-C ) :   0.8926 B(  1-C ,  7-H ) :   0.9499 
B(  1-C ,  8-H ) :   0.9541 B(  2-C ,  3-C ) :   0.9087 B(  2-C ,  9-H ) :   0.9526 
B(  2-C , 10-H ) :   0.9508 B(  3-C ,  4-C ) :   0.9156 B(  3-C , 11-H ) :   0.9473 
B(  3-C , 12-H ) :   0.9534 B(  4-C , 13-H ) :   0.9514 B(  4-C , 14-H ) :   0.9505 
B( 15-C , 16-C ) :   0.9258 B( 15-C , 19-C ) :   0.9291 B( 15-C , 20-H ) :   0.9482 
B( 15-C , 21-H ) :   0.9508 B( 16-C , 17-C ) :   0.9097 B( 16-C , 22-H ) :   0.9563 
B( 16-C , 23-H ) :   0.9451 B( 17-C , 18-C ) :   0.9015 B( 17-C , 24-H ) :   0.9579 
B( 17-C , 25-H ) :   0.9498 B( 18-C , 19-C ) :   0.8993 B( 18-C , 26-H ) :   0.9521 
B( 18-C , 27-H ) :   0.9465 B( 19-C , 28-H ) :   0.9565 B( 19-C , 29-H ) :   0.9577 
B( 30-C , 31-C ) :   0.9092 B( 30-C , 34-C ) :   0.8830 B( 30-C , 35-H ) :   0.9435 
B( 30-C , 36-H ) :   0.9549 B( 31-C , 32-C ) :   0.9070 B( 31-C , 37-H ) :   0.9583 
B( 31-C , 38-H ) :   0.9517 B( 32-C , 33-C ) :   0.9255 B( 32-C , 39-H ) :   0.9454 
B( 32-C , 40-H ) :   0.9491 B( 33-C , 34-C ) :   0.9101 B( 33-C , 41-H ) :   0.9536 
B( 33-C , 42-H ) :   0.9466 B( 34-C , 43-H ) :   0.9477 B( 34-C , 44-H ) :   0.9519 
B( 45-C , 46-C ) :   0.9096 B( 45-C , 49-C ) :   0.9108 B( 45-C , 50-H ) :   0.9583 
B( 45-C , 51-H ) :   0.9560 B( 46-C , 47-C ) :   0.9336 B( 46-C , 52-H ) :   0.9531 
B( 46-C , 53-H ) :   0.9483 B( 47-C , 48-C ) :   0.8900 B( 47-C , 54-H ) :   0.9485 
B( 47-C , 55-H ) :   0.9461 B( 48-C , 49-C ) :   0.9049 B( 48-C , 56-H ) :   0.9585 
B( 48-C , 57-H ) :   0.9617 B( 49-C , 58-H ) :   0.9544 B( 49-C , 59-H ) :   0.9500 
B( 60-C , 61-C ) :   0.8903 B( 60-C , 64-C ) :   0.9021 B( 60-C , 65-H ) :   0.9563 
B( 60-C , 66-H ) :   0.9492 B( 61-C , 62-C ) :   0.9194 B( 61-C , 67-H ) :   0.9516 
B( 61-C , 68-H ) :   0.9577 B( 62-C , 63-C ) :   0.9025 B( 62-C , 69-H ) :   0.9547 
B( 62-C , 70-H ) :   0.9600 B( 63-C , 64-C ) :   0.9042 B( 63-C , 71-H ) :   0.9531 
B( 63-C , 72-H ) :   0.9604 B( 64-C , 73-H ) :   0.9580 B( 64-C , 74-H ) :   0.9456 
B( 75-C , 76-C ) :   0.9078 B( 75-C , 79-C ) :   0.9176 B( 75-C , 80-H ) :   0.9554 
B( 75-C , 81-H ) :   0.9543 B( 76-C , 77-C ) :   0.8986 B( 76-C , 82-H ) :   0.9417 
B( 76-C , 83-H ) :   0.9637 B( 77-C , 78-C ) :   0.8941 B( 77-C , 84-H ) :   0.9491 
B( 77-C , 85-H ) :   0.9515 B( 78-C , 79-C ) :   0.8930 B( 78-C , 86-H ) :   0.9549 
B( 78-C , 87-H ) :   0.9465 B( 79-C , 88-H ) :   0.9502 B( 79-C , 89-H ) :   0.9479 



                *******************************************
                * 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 :   -0.245920
   1 C :   -0.233387
   2 C :   -0.247029
   3 C :   -0.214024
   4 C :   -0.202685
   5 H :    0.113443
   6 H :    0.124787
   7 H :    0.071659
   8 H :    0.118619
   9 H :    0.124310
  10 H :    0.122806
  11 H :    0.115387
  12 H :    0.115486
  13 H :    0.109668
  14 H :    0.125314
  15 C :   -0.207624
  16 C :   -0.217696
  17 C :   -0.244458
  18 C :   -0.155341
  19 C :   -0.240071
  20 H :    0.104219
  21 H :    0.109102
  22 H :    0.093671
  23 H :    0.117224
  24 H :    0.109513
  25 H :    0.126448
  26 H :    0.072876
  27 H :    0.095481
  28 H :    0.111641
  29 H :    0.115260
  30 C :   -0.237967
  31 C :   -0.207569
  32 C :   -0.164828
  33 C :   -0.216891
  34 C :   -0.223298
  35 H :    0.112086
  36 H :    0.116722
  37 H :    0.110661
  38 H :    0.111417
  39 H :    0.114387
  40 H :    0.067590
  41 H :    0.110567
  42 H :    0.106059
  43 H :    0.111900
  44 H :    0.096521
  45 C :   -0.215641
  46 C :   -0.233311
  47 C :   -0.201048
  48 C :   -0.202894
  49 C :   -0.178987
  50 H :    0.108843
  51 H :    0.114097
  52 H :    0.103201
  53 H :    0.112786
  54 H :    0.085670
  55 H :    0.101001
  56 H :    0.106788
  57 H :    0.107542
  58 H :    0.079271
  59 H :    0.109827
  60 C :   -0.237579
  61 C :   -0.233432
  62 C :   -0.178721
  63 C :   -0.245793
  64 C :   -0.194997
  65 H :    0.117063
  66 H :    0.080170
  67 H :    0.119192
  68 H :    0.106684
  69 H :    0.112143
  70 H :    0.110870
  71 H :    0.117000
  72 H :    0.113801
  73 H :    0.098424
  74 H :    0.119104
  75 C :   -0.183521
  76 C :   -0.182000
  77 C :   -0.243849
  78 C :   -0.253464
  79 C :   -0.229398
  80 H :    0.104933
  81 H :    0.114879
  82 H :    0.111267
  83 H :    0.099601
  84 H :    0.114662
  85 H :    0.095039
  86 H :    0.116028
  87 H :    0.111805
  88 H :    0.117221
  89 H :    0.109684
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.263420
   1 C :   -0.262275
   2 C :   -0.261230
   3 C :   -0.243251
   4 C :   -0.278779
   5 H :    0.127300
   6 H :    0.123971
   7 H :    0.113363
   8 H :    0.127179
   9 H :    0.124970
  10 H :    0.131023
  11 H :    0.134427
  12 H :    0.126885
  13 H :    0.141496
  14 H :    0.128529
  15 C :   -0.261883
  16 C :   -0.256371
  17 C :   -0.263981
  18 C :   -0.251641
  19 C :   -0.268484
  20 H :    0.133737
  21 H :    0.132000
  22 H :    0.132783
  23 H :    0.128484
  24 H :    0.133972
  25 H :    0.123077
  26 H :    0.140085
  27 H :    0.141887
  28 H :    0.132823
  29 H :    0.131390
  30 C :   -0.264717
  31 C :   -0.255812
  32 C :   -0.271506
  33 C :   -0.282405
  34 C :   -0.246249
  35 H :    0.131188
  36 H :    0.136290
  37 H :    0.134157
  38 H :    0.124828
  39 H :    0.146722
  40 H :    0.128498
  41 H :    0.136568
  42 H :    0.133600
  43 H :    0.135331
  44 H :    0.120606
  45 C :   -0.257092
  46 C :   -0.297725
  47 C :   -0.290403
  48 C :   -0.248537
  49 C :   -0.250521
  50 H :    0.142414
  51 H :    0.128372
  52 H :    0.141310
  53 H :    0.141882
  54 H :    0.141105
  55 H :    0.144261
  56 H :    0.122971
  57 H :    0.126802
  58 H :    0.126676
  59 H :    0.131281
  60 C :   -0.264886
  61 C :   -0.281473
  62 C :   -0.258079
  63 C :   -0.271356
  64 C :   -0.252838
  65 H :    0.132453
  66 H :    0.128526
  67 H :    0.126546
  68 H :    0.144956
  69 H :    0.129631
  70 H :    0.137732
  71 H :    0.135046
  72 H :    0.127151
  73 H :    0.134155
  74 H :    0.131674
  75 C :   -0.273160
  76 C :   -0.259504
  77 C :   -0.242723
  78 C :   -0.291162
  79 C :   -0.268851
  80 H :    0.146886
  81 H :    0.120153
  82 H :    0.134015
  83 H :    0.128110
  84 H :    0.132861
  85 H :    0.119350
  86 H :    0.132956
  87 H :    0.134537
  88 H :    0.140050
  89 H :    0.139279

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.775635  s :     2.775635
      pz      :     1.011940  p :     3.040330
      px      :     1.017259
      py      :     1.011131
      dz2     :     0.087599  d :     0.403417
      dxz     :     0.038406
      dyz     :     0.100583
      dx2y2   :     0.104408
      dxy     :     0.072421
      f0      :     0.005076  f :     0.044038
      f+1     :     0.005295
      f-1     :     0.007849
      f+2     :     0.004753
      f-2     :     0.006834
      f+3     :     0.007668
      f-3     :     0.006563
  1 C s       :     2.785745  s :     2.785745
      pz      :     1.015459  p :     3.047156
      px      :     1.014794
      py      :     1.016903
      dz2     :     0.061270  d :     0.387138
      dxz     :     0.093618
      dyz     :     0.072281
      dx2y2   :     0.074161
      dxy     :     0.085808
      f0      :     0.006172  f :     0.042235
      f+1     :     0.005664
      f-1     :     0.005253
      f+2     :     0.005878
      f-2     :     0.005986
      f+3     :     0.008009
      f-3     :     0.005273
  2 C s       :     2.795141  s :     2.795141
      pz      :     1.018943  p :     3.039904
      px      :     1.022932
      py      :     0.998030
      dz2     :     0.102790  d :     0.385006
      dxz     :     0.040785
      dyz     :     0.068778
      dx2y2   :     0.081923
      dxy     :     0.090730
      f0      :     0.005111  f :     0.041179
      f+1     :     0.004208
      f-1     :     0.005559
      f+2     :     0.006727
      f-2     :     0.006785
      f+3     :     0.005208
      f-3     :     0.007580
  3 C s       :     2.802903  s :     2.802903
      pz      :     1.009677  p :     3.023584
      px      :     1.021122
      py      :     0.992785
      dz2     :     0.053272  d :     0.376567
      dxz     :     0.087817
      dyz     :     0.089230
      dx2y2   :     0.094300
      dxy     :     0.051948
      f0      :     0.006277  f :     0.040197
      f+1     :     0.005764
      f-1     :     0.004619
      f+2     :     0.006452
      f-2     :     0.005262
      f+3     :     0.005624
      f-3     :     0.006199
  4 C s       :     2.782238  s :     2.782238
      pz      :     1.017222  p :     3.029151
      px      :     1.004611
      py      :     1.007317
      dz2     :     0.086205  d :     0.421108
      dxz     :     0.065657
      dyz     :     0.079024
      dx2y2   :     0.081622
      dxy     :     0.108600
      f0      :     0.005273  f :     0.046282
      f+1     :     0.006042
      f-1     :     0.004660
      f+2     :     0.006612
      f-2     :     0.008083
      f+3     :     0.006669
      f-3     :     0.008944
  5 H s       :     0.801736  s :     0.801736
      pz      :     0.033179  p :     0.070964
      px      :     0.017533
      py      :     0.020253
  6 H s       :     0.804586  s :     0.804586
      pz      :     0.017175  p :     0.071443
      px      :     0.038867
      py      :     0.015401
  7 H s       :     0.812497  s :     0.812497
      pz      :     0.026601  p :     0.074139
      px      :     0.029176
      py      :     0.018363
  8 H s       :     0.803913  s :     0.803913
      pz      :     0.019005  p :     0.068908
      px      :     0.019435
      py      :     0.030469
  9 H s       :     0.806905  s :     0.806905
      pz      :     0.037321  p :     0.068125
      px      :     0.015488
      py      :     0.015316
 10 H s       :     0.804012  s :     0.804012
      pz      :     0.014690  p :     0.064965
      px      :     0.030836
      py      :     0.019440
 11 H s       :     0.804154  s :     0.804154
      pz      :     0.020221  p :     0.061419
      px      :     0.012696
      py      :     0.028501
 12 H s       :     0.804714  s :     0.804714
      pz      :     0.022603  p :     0.068402
      px      :     0.030770
      py      :     0.015029
 13 H s       :     0.800820  s :     0.800820
      pz      :     0.014813  p :     0.057684
      px      :     0.021111
      py      :     0.021760
 14 H s       :     0.804733  s :     0.804733
      pz      :     0.034540  p :     0.066738
      px      :     0.015468
      py      :     0.016729
 15 C s       :     2.775946  s :     2.775946
      pz      :     1.014734  p :     3.031287
      px      :     1.020082
      py      :     0.996472
      dz2     :     0.101115  d :     0.407444
      dxz     :     0.071266
      dyz     :     0.095709
      dx2y2   :     0.048620
      dxy     :     0.090734
      f0      :     0.007141  f :     0.047206
      f+1     :     0.008799
      f-1     :     0.010870
      f+2     :     0.005638
      f-2     :     0.005048
      f+3     :     0.003658
      f-3     :     0.006052
 16 C s       :     2.784580  s :     2.784580
      pz      :     1.006428  p :     3.026450
      px      :     1.028400
      py      :     0.991621
      dz2     :     0.068009  d :     0.401111
      dxz     :     0.087959
      dyz     :     0.091657
      dx2y2   :     0.089472
      dxy     :     0.064014
      f0      :     0.006129  f :     0.044230
      f+1     :     0.003682
      f-1     :     0.009808
      f+2     :     0.007046
      f-2     :     0.005259
      f+3     :     0.007747
      f-3     :     0.004560
 17 C s       :     2.774395  s :     2.774395
      pz      :     1.000820  p :     3.036641
      px      :     1.035673
      py      :     1.000148
      dz2     :     0.104423  d :     0.407664
      dxz     :     0.067174
      dyz     :     0.094805
      dx2y2   :     0.047810
      dxy     :     0.093453
      f0      :     0.007714  f :     0.045281
      f+1     :     0.006341
      f-1     :     0.008650
      f+2     :     0.008702
      f-2     :     0.005599
      f+3     :     0.004069
      f-3     :     0.004208
 18 C s       :     2.789542  s :     2.789542
      pz      :     1.001795  p :     3.025160
      px      :     1.024002
      py      :     0.999363
      dz2     :     0.072909  d :     0.393162
      dxz     :     0.089387
      dyz     :     0.088017
      dx2y2   :     0.080190
      dxy     :     0.062659
      f0      :     0.008357  f :     0.043777
      f+1     :     0.004659
      f-1     :     0.007269
      f+2     :     0.005962
      f-2     :     0.006363
      f+3     :     0.006818
      f-3     :     0.004350
 19 C s       :     2.785513  s :     2.785513
      pz      :     1.007040  p :     3.015014
      px      :     1.023577
      py      :     0.984397
      dz2     :     0.085219  d :     0.421802
      dxz     :     0.092084
      dyz     :     0.104006
      dx2y2   :     0.057594
      dxy     :     0.082899
      f0      :     0.008903  f :     0.046154
      f+1     :     0.005617
      f-1     :     0.009792
      f+2     :     0.006266
      f-2     :     0.005548
      f+3     :     0.004389
      f-3     :     0.005639
 20 H s       :     0.800919  s :     0.800919
      pz      :     0.015199  p :     0.065345
      px      :     0.032381
      py      :     0.017765
 21 H s       :     0.796945  s :     0.796945
      pz      :     0.018628  p :     0.071054
      px      :     0.029845
      py      :     0.022582
 22 H s       :     0.799993  s :     0.799993
      pz      :     0.026652  p :     0.067223
      px      :     0.025564
      py      :     0.015007
 23 H s       :     0.805130  s :     0.805130
      pz      :     0.018535  p :     0.066386
      px      :     0.033071
      py      :     0.014779
 24 H s       :     0.799255  s :     0.799255
      pz      :     0.016462  p :     0.066773
      px      :     0.032098
      py      :     0.018213
 25 H s       :     0.805091  s :     0.805091
      pz      :     0.015857  p :     0.071832
      px      :     0.025268
      py      :     0.030707
 26 H s       :     0.791469  s :     0.791469
      pz      :     0.018068  p :     0.068446
      px      :     0.035331
      py      :     0.015048
 27 H s       :     0.795468  s :     0.795468
      pz      :     0.022623  p :     0.062645
      px      :     0.024388
      py      :     0.015634
 28 H s       :     0.804994  s :     0.804994
      pz      :     0.015625  p :     0.062183
      px      :     0.024995
      py      :     0.021563
 29 H s       :     0.804121  s :     0.804121
      pz      :     0.019864  p :     0.064488
      px      :     0.029315
      py      :     0.015310
 30 C s       :     2.784390  s :     2.784390
      pz      :     1.020228  p :     3.036980
      px      :     1.005709
      py      :     1.011043
      dz2     :     0.101525  d :     0.397531
      dxz     :     0.046155
      dyz     :     0.072490
      dx2y2   :     0.081210
      dxy     :     0.096151
      f0      :     0.004115  f :     0.045816
      f+1     :     0.006423
      f-1     :     0.006684
      f+2     :     0.006536
      f-2     :     0.008496
      f+3     :     0.005681
      f-3     :     0.007882
 31 C s       :     2.765375  s :     2.765375
      pz      :     1.002369  p :     3.021562
      px      :     1.011914
      py      :     1.007279
      dz2     :     0.085958  d :     0.422554
      dxz     :     0.082647
      dyz     :     0.098370
      dx2y2   :     0.066855
      dxy     :     0.088725
      f0      :     0.009243  f :     0.046321
      f+1     :     0.004718
      f-1     :     0.006651
      f+2     :     0.006145
      f-2     :     0.008601
      f+3     :     0.005468
      f-3     :     0.005496
 32 C s       :     2.774310  s :     2.774310
      pz      :     1.000951  p :     3.013406
      px      :     1.007681
      py      :     1.004774
      dz2     :     0.079458  d :     0.432526
      dxz     :     0.105720
      dyz     :     0.077992
      dx2y2   :     0.077629
      dxy     :     0.091726
      f0      :     0.006278  f :     0.051264
      f+1     :     0.007919
      f-1     :     0.007658
      f+2     :     0.007317
      f-2     :     0.008419
      f+3     :     0.007814
      f-3     :     0.005860
 33 C s       :     2.767414  s :     2.767414
      pz      :     1.005458  p :     3.019575
      px      :     1.009844
      py      :     1.004273
      dz2     :     0.059754  d :     0.446401
      dxz     :     0.088900
      dyz     :     0.110293
      dx2y2   :     0.076230
      dxy     :     0.111224
      f0      :     0.005216  f :     0.049015
      f+1     :     0.006163
      f-1     :     0.007444
      f+2     :     0.006177
      f-2     :     0.007655
      f+3     :     0.006479
      f-3     :     0.009883
 34 C s       :     2.795637  s :     2.795637
      pz      :     1.004289  p :     3.015471
      px      :     1.003549
      py      :     1.007632
      dz2     :     0.058593  d :     0.392188
      dxz     :     0.089694
      dyz     :     0.084419
      dx2y2   :     0.066181
      dxy     :     0.093302
      f0      :     0.004620  f :     0.042954
      f+1     :     0.006922
      f-1     :     0.006074
      f+2     :     0.005247
      f-2     :     0.006337
      f+3     :     0.008201
      f-3     :     0.005553
 35 H s       :     0.805747  s :     0.805747
      pz      :     0.013115  p :     0.063065
      px      :     0.031557
      py      :     0.018393
 36 H s       :     0.794549  s :     0.794549
      pz      :     0.034539  p :     0.069161
      px      :     0.018992
      py      :     0.015631
 37 H s       :     0.794788  s :     0.794788
      pz      :     0.021092  p :     0.071055
      px      :     0.022394
      py      :     0.027569
 38 H s       :     0.802413  s :     0.802413
      pz      :     0.020008  p :     0.072759
      px      :     0.033321
      py      :     0.019430
 39 H s       :     0.796593  s :     0.796593
      pz      :     0.011607  p :     0.056685
      px      :     0.017943
      py      :     0.027136
 40 H s       :     0.802381  s :     0.802381
      pz      :     0.027877  p :     0.069121
      px      :     0.022459
      py      :     0.018786
 41 H s       :     0.795157  s :     0.795157
      pz      :     0.018721  p :     0.068274
      px      :     0.028378
      py      :     0.021176
 42 H s       :     0.802097  s :     0.802097
      pz      :     0.025510  p :     0.064304
      px      :     0.016382
      py      :     0.022411
 43 H s       :     0.804804  s :     0.804804
      pz      :     0.025624  p :     0.059865
      px      :     0.019678
      py      :     0.014563
 44 H s       :     0.807903  s :     0.807903
      pz      :     0.020132  p :     0.071491
      px      :     0.021310
      py      :     0.030049
 45 C s       :     2.765677  s :     2.765677
      pz      :     1.020033  p :     3.012164
      px      :     0.992625
      py      :     0.999505
      dz2     :     0.049951  d :     0.430430
      dxz     :     0.093297
      dyz     :     0.086451
      dx2y2   :     0.095181
      dxy     :     0.105551
      f0      :     0.004201  f :     0.048821
      f+1     :     0.005526
      f-1     :     0.006501
      f+2     :     0.006288
      f-2     :     0.006587
      f+3     :     0.011561
      f-3     :     0.008157
 46 C s       :     2.749025  s :     2.749025
      pz      :     1.004005  p :     3.018677
      px      :     1.014760
      py      :     0.999912
      dz2     :     0.049427  d :     0.473769
      dxz     :     0.116440
      dyz     :     0.081006
      dx2y2   :     0.110770
      dxy     :     0.116126
      f0      :     0.004944  f :     0.056253
      f+1     :     0.006078
      f-1     :     0.006183
      f+2     :     0.006844
      f-2     :     0.008037
      f+3     :     0.014382
      f-3     :     0.009785
 47 C s       :     2.758065  s :     2.758065
      pz      :     0.993958  p :     3.005342
      px      :     1.023372
      py      :     0.988013
      dz2     :     0.050925  d :     0.471733
      dxz     :     0.086027
      dyz     :     0.106819
      dx2y2   :     0.108768
      dxy     :     0.119193
      f0      :     0.006588  f :     0.055263
      f+1     :     0.004810
      f-1     :     0.005215
      f+2     :     0.006707
      f-2     :     0.007538
      f+3     :     0.012895
      f-3     :     0.011510
 48 C s       :     2.765639  s :     2.765639
      pz      :     1.023618  p :     3.018198
      px      :     0.998045
      py      :     0.996536
      dz2     :     0.088421  d :     0.417738
      dxz     :     0.061669
      dyz     :     0.075472
      dx2y2   :     0.099791
      dxy     :     0.092385
      f0      :     0.006346  f :     0.046961
      f+1     :     0.003773
      f-1     :     0.005663
      f+2     :     0.005185
      f-2     :     0.007840
      f+3     :     0.007125
      f-3     :     0.011029
 49 C s       :     2.766979  s :     2.766979
      pz      :     1.028387  p :     3.028534
      px      :     0.997809
      py      :     1.002338
      dz2     :     0.085368  d :     0.408825
      dxz     :     0.084389
      dyz     :     0.046048
      dx2y2   :     0.107136
      dxy     :     0.085885
      f0      :     0.005194  f :     0.046183
      f+1     :     0.005893
      f-1     :     0.003459
      f+2     :     0.008622
      f-2     :     0.005995
      f+3     :     0.007304
      f-3     :     0.009716
 50 H s       :     0.797008  s :     0.797008
      pz      :     0.024584  p :     0.060578
      px      :     0.016780
      py      :     0.019214
 51 H s       :     0.802802  s :     0.802802
      pz      :     0.031467  p :     0.068826
      px      :     0.020870
      py      :     0.016489
 52 H s       :     0.796288  s :     0.796288
      pz      :     0.023797  p :     0.062402
      px      :     0.018365
      py      :     0.020240
 53 H s       :     0.797897  s :     0.797897
      pz      :     0.028185  p :     0.060221
      px      :     0.019057
      py      :     0.012980
 54 H s       :     0.798915  s :     0.798915
      pz      :     0.025311  p :     0.059980
      px      :     0.013589
      py      :     0.021080
 55 H s       :     0.796778  s :     0.796778
      pz      :     0.028501  p :     0.058961
      px      :     0.013078
      py      :     0.017382
 56 H s       :     0.805157  s :     0.805157
      pz      :     0.020414  p :     0.071872
      px      :     0.032433
      py      :     0.019025
 57 H s       :     0.803032  s :     0.803032
      pz      :     0.036197  p :     0.070166
      px      :     0.017310
      py      :     0.016660
 58 H s       :     0.801423  s :     0.801423
      pz      :     0.036816  p :     0.071901
      px      :     0.018243
      py      :     0.016842
 59 H s       :     0.800574  s :     0.800574
      pz      :     0.019275  p :     0.068145
      px      :     0.016126
      py      :     0.032744
 60 C s       :     2.770386  s :     2.770386
      pz      :     1.006969  p :     3.022458
      px      :     1.021166
      py      :     0.994324
      dz2     :     0.073695  d :     0.424921
      dxz     :     0.089953
      dyz     :     0.091073
      dx2y2   :     0.075678
      dxy     :     0.094523
      f0      :     0.007009  f :     0.047121
      f+1     :     0.005705
      f-1     :     0.007073
      f+2     :     0.007305
      f-2     :     0.006396
      f+3     :     0.008302
      f-3     :     0.005330
 61 C s       :     2.754709  s :     2.754709
      pz      :     1.009728  p :     3.023663
      px      :     1.007548
      py      :     1.006387
      dz2     :     0.124433  d :     0.450098
      dxz     :     0.040852
      dyz     :     0.086337
      dx2y2   :     0.093252
      dxy     :     0.105224
      f0      :     0.005341  f :     0.053003
      f+1     :     0.004479
      f-1     :     0.008965
      f+2     :     0.008812
      f-2     :     0.009668
      f+3     :     0.006414
      f-3     :     0.009324
 62 C s       :     2.756396  s :     2.756396
      pz      :     1.009144  p :     3.021877
      px      :     1.006667
      py      :     1.006066
      dz2     :     0.066303  d :     0.430058
      dxz     :     0.086584
      dyz     :     0.106547
      dx2y2   :     0.105177
      dxy     :     0.065447
      f0      :     0.007338  f :     0.049747
      f+1     :     0.005247
      f-1     :     0.007946
      f+2     :     0.007608
      f-2     :     0.006635
      f+3     :     0.008511
      f-3     :     0.006462
 63 C s       :     2.768821  s :     2.768821
      pz      :     1.015243  p :     3.023968
      px      :     1.009704
      py      :     0.999021
      dz2     :     0.088395  d :     0.430527
      dxz     :     0.058815
      dyz     :     0.090840
      dx2y2   :     0.080251
      dxy     :     0.112226
      f0      :     0.005215  f :     0.048039
      f+1     :     0.006328
      f-1     :     0.007502
      f+2     :     0.006751
      f-2     :     0.005748
      f+3     :     0.006158
      f-3     :     0.010338
 64 C s       :     2.778189  s :     2.778189
      pz      :     1.002307  p :     3.024357
      px      :     1.009695
      py      :     1.012356
      dz2     :     0.096306  d :     0.403693
      dxz     :     0.038980
      dyz     :     0.095717
      dx2y2   :     0.101284
      dxy     :     0.071405
      f0      :     0.006394  f :     0.046600
      f+1     :     0.005095
      f-1     :     0.006349
      f+2     :     0.007304
      f-2     :     0.006734
      f+3     :     0.008831
      f-3     :     0.005894
 65 H s       :     0.802287  s :     0.802287
      pz      :     0.016516  p :     0.065261
      px      :     0.019836
      py      :     0.028909
 66 H s       :     0.802590  s :     0.802590
      pz      :     0.023923  p :     0.068884
      px      :     0.025352
      py      :     0.019610
 67 H s       :     0.804303  s :     0.804303
      pz      :     0.037299  p :     0.069151
      px      :     0.016428
      py      :     0.015424
 68 H s       :     0.793851  s :     0.793851
      pz      :     0.013792  p :     0.061193
      px      :     0.029756
      py      :     0.017645
 69 H s       :     0.801785  s :     0.801785
      pz      :     0.023641  p :     0.068584
      px      :     0.015920
      py      :     0.029023
 70 H s       :     0.792141  s :     0.792141
      pz      :     0.021205  p :     0.070126
      px      :     0.032234
      py      :     0.016688
 71 H s       :     0.803077  s :     0.803077
      pz      :     0.014679  p :     0.061878
      px      :     0.026671
      py      :     0.020527
 72 H s       :     0.802981  s :     0.802981
      pz      :     0.033023  p :     0.069868
      px      :     0.017719
      py      :     0.019125
 73 H s       :     0.800891  s :     0.800891
      pz      :     0.014785  p :     0.064954
      px      :     0.035481
      py      :     0.014688
 74 H s       :     0.802281  s :     0.802281
      pz      :     0.034526  p :     0.066045
      px      :     0.015094
      py      :     0.016425
 75 C s       :     2.749904  s :     2.749904
      pz      :     1.015435  p :     3.030208
      px      :     0.996065
      py      :     1.018709
      dz2     :     0.093095  d :     0.441211
      dxz     :     0.074573
      dyz     :     0.047079
      dx2y2   :     0.130120
      dxy     :     0.096344
      f0      :     0.007573  f :     0.051837
      f+1     :     0.005609
      f-1     :     0.002993
      f+2     :     0.007673
      f-2     :     0.007322
      f+3     :     0.009517
      f-3     :     0.011148
 76 C s       :     2.776349  s :     2.776349
      pz      :     1.015367  p :     3.016016
      px      :     1.006933
      py      :     0.993715
      dz2     :     0.055378  d :     0.418892
      dxz     :     0.111425
      dyz     :     0.070124
      dx2y2   :     0.091629
      dxy     :     0.090336
      f0      :     0.004015  f :     0.048248
      f+1     :     0.007026
      f-1     :     0.007368
      f+2     :     0.004552
      f-2     :     0.006296
      f+3     :     0.008593
      f-3     :     0.010398
 77 C s       :     2.796343  s :     2.796343
      pz      :     1.036020  p :     3.022794
      px      :     0.989908
      py      :     0.996866
      dz2     :     0.047818  d :     0.382327
      dxz     :     0.072917
      dyz     :     0.081513
      dx2y2   :     0.085866
      dxy     :     0.094214
      f0      :     0.004260  f :     0.041258
      f+1     :     0.004314
      f-1     :     0.004049
      f+2     :     0.005758
      f-2     :     0.006156
      f+3     :     0.007599
      f-3     :     0.009122
 78 C s       :     2.772496  s :     2.772496
      pz      :     1.039091  p :     3.037058
      px      :     0.985710
      py      :     1.012256
      dz2     :     0.063126  d :     0.434080
      dxz     :     0.082765
      dyz     :     0.074963
      dx2y2   :     0.097377
      dxy     :     0.115848
      f0      :     0.005029  f :     0.047529
      f+1     :     0.004846
      f-1     :     0.004855
      f+2     :     0.006211
      f-2     :     0.007114
      f+3     :     0.011433
      f-3     :     0.008042
 79 C s       :     2.781352  s :     2.781352
      pz      :     1.014357  p :     3.013852
      px      :     0.985792
      py      :     1.013703
      dz2     :     0.051076  d :     0.426032
      dxz     :     0.103775
      dyz     :     0.077531
      dx2y2   :     0.093774
      dxy     :     0.099877
      f0      :     0.003925  f :     0.047614
      f+1     :     0.005700
      f-1     :     0.006336
      f+2     :     0.006526
      f-2     :     0.006016
      f+3     :     0.011575
      f-3     :     0.007538
 80 H s       :     0.787792  s :     0.787792
      pz      :     0.034762  p :     0.065322
      px      :     0.015519
      py      :     0.015042
 81 H s       :     0.802666  s :     0.802666
      pz      :     0.022256  p :     0.077181
      px      :     0.018626
      py      :     0.036299
 82 H s       :     0.803926  s :     0.803926
      pz      :     0.028550  p :     0.062059
      px      :     0.019287
      py      :     0.014222
 83 H s       :     0.802437  s :     0.802437
      pz      :     0.030202  p :     0.069454
      px      :     0.021878
      py      :     0.017374
 84 H s       :     0.807108  s :     0.807108
      pz      :     0.030169  p :     0.060030
      px      :     0.013791
      py      :     0.016070
 85 H s       :     0.808323  s :     0.808323
      pz      :     0.027843  p :     0.072327
      px      :     0.017317
      py      :     0.027166
 86 H s       :     0.799310  s :     0.799310
      pz      :     0.033543  p :     0.067734
      px      :     0.018474
      py      :     0.015716
 87 H s       :     0.803738  s :     0.803738
      pz      :     0.020297  p :     0.061725
      px      :     0.020810
      py      :     0.020618
 88 H s       :     0.798648  s :     0.798648
      pz      :     0.024766  p :     0.061302
      px      :     0.018996
      py      :     0.017539
 89 H s       :     0.804183  s :     0.804183
      pz      :     0.027168  p :     0.056538
      px      :     0.017612
      py      :     0.011758


                      *****************************
                      * 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      6.2459     6.0000    -0.2459     3.9833     3.6608     0.3225
  1 C      6.2334     6.0000    -0.2334     3.9636     3.6352     0.3285
  2 C      6.2470     6.0000    -0.2470     3.9715     3.6443     0.3272
  3 C      6.2140     6.0000    -0.2140     3.9998     3.6778     0.3220
  4 C      6.2027     6.0000    -0.2027     3.9705     3.6501     0.3204
  5 H      0.8866     1.0000     0.1134     0.9733     0.9235     0.0498
  6 H      0.8752     1.0000     0.1248     0.9764     0.9265     0.0498
  7 H      0.9283     1.0000     0.0717     0.9907     0.9360     0.0547
  8 H      0.8814     1.0000     0.1186     0.9723     0.9230     0.0493
  9 H      0.8757     1.0000     0.1243     0.9753     0.9244     0.0508
 10 H      0.8772     1.0000     0.1228     0.9720     0.9207     0.0513
 11 H      0.8846     1.0000     0.1154     0.9777     0.9254     0.0523
 12 H      0.8845     1.0000     0.1155     0.9775     0.9276     0.0499
 13 H      0.8903     1.0000     0.1097     0.9752     0.9201     0.0551
 14 H      0.8747     1.0000     0.1253     0.9718     0.9227     0.0492
 15 C      6.2076     6.0000    -0.2076     4.0226     3.7076     0.3150
 16 C      6.2177     6.0000    -0.2177     4.0014     3.6792     0.3222
 17 C      6.2445     6.0000    -0.2445     4.0100     3.6899     0.3202
 18 C      6.1553     6.0000    -0.1553     3.9523     3.6334     0.3189
 19 C      6.2401     6.0000    -0.2401     4.0196     3.6960     0.3237
 20 H      0.8958     1.0000     0.1042     0.9837     0.9327     0.0510
 21 H      0.8909     1.0000     0.1091     0.9833     0.9343     0.0490
 22 H      0.9063     1.0000     0.0937     0.9934     0.9403     0.0531
 23 H      0.8828     1.0000     0.1172     0.9767     0.9263     0.0503
 24 H      0.8905     1.0000     0.1095     0.9760     0.9246     0.0514
 25 H      0.8736     1.0000     0.1264     0.9752     0.9267     0.0485
 26 H      0.9271     1.0000     0.0729     1.0298     0.9747     0.0551
 27 H      0.9045     1.0000     0.0955     0.9815     0.9269     0.0545
 28 H      0.8884     1.0000     0.1116     0.9767     0.9240     0.0527
 29 H      0.8847     1.0000     0.1153     0.9722     0.9210     0.0512
 30 C      6.2380     6.0000    -0.2380     3.9839     3.6600     0.3239
 31 C      6.2076     6.0000    -0.2076     4.0149     3.6984     0.3165
 32 C      6.1648     6.0000    -0.1648     3.9755     3.6604     0.3151
 33 C      6.2169     6.0000    -0.2169     4.0274     3.7092     0.3182
 34 C      6.2233     6.0000    -0.2233     3.9661     3.6393     0.3268
 35 H      0.8879     1.0000     0.1121     0.9798     0.9281     0.0517
 36 H      0.8833     1.0000     0.1167     0.9754     0.9254     0.0500
 37 H      0.8893     1.0000     0.1107     0.9810     0.9321     0.0490
 38 H      0.8886     1.0000     0.1114     0.9848     0.9362     0.0486
 39 H      0.8856     1.0000     0.1144     0.9811     0.9286     0.0525
 40 H      0.9324     1.0000     0.0676     1.0025     0.9491     0.0533
 41 H      0.8894     1.0000     0.1106     0.9770     0.9274     0.0496
 42 H      0.8939     1.0000     0.1061     0.9811     0.9290     0.0521
 43 H      0.8881     1.0000     0.1119     0.9752     0.9223     0.0530
 44 H      0.9035     1.0000     0.0965     0.9907     0.9372     0.0536
 45 C      6.2156     6.0000    -0.2156     4.0197     3.7065     0.3132
 46 C      6.2333     6.0000    -0.2333     4.0247     3.7160     0.3087
 47 C      6.2010     6.0000    -0.2010     3.9712     3.6575     0.3137
 48 C      6.2029     6.0000    -0.2029     3.9771     3.6657     0.3114
 49 C      6.1790     6.0000    -0.1790     3.9841     3.6748     0.3093
 50 H      0.8912     1.0000     0.1088     0.9736     0.9208     0.0529
 51 H      0.8859     1.0000     0.1141     0.9749     0.9256     0.0493
 52 H      0.8968     1.0000     0.1032     0.9786     0.9256     0.0530
 53 H      0.8872     1.0000     0.1128     0.9723     0.9206     0.0516
 54 H      0.9143     1.0000     0.0857     0.9850     0.9293     0.0557
 55 H      0.8990     1.0000     0.1010     0.9783     0.9248     0.0535
 56 H      0.8932     1.0000     0.1068     0.9807     0.9317     0.0489
 57 H      0.8925     1.0000     0.1075     0.9778     0.9283     0.0494
 58 H      0.9207     1.0000     0.0793     1.0119     0.9606     0.0513
 59 H      0.8902     1.0000     0.1098     0.9788     0.9290     0.0498
 60 C      6.2376     6.0000    -0.2376     3.9544     3.6346     0.3198
 61 C      6.2334     6.0000    -0.2334     3.9997     3.6875     0.3123
 62 C      6.1787     6.0000    -0.1787     3.9854     3.6803     0.3051
 63 C      6.2458     6.0000    -0.2458     3.9912     3.6708     0.3204
 64 C      6.1950     6.0000    -0.1950     3.9797     3.6617     0.3181
 65 H      0.8829     1.0000     0.1171     0.9754     0.9239     0.0516
 66 H      0.9198     1.0000     0.0802     0.9864     0.9302     0.0562
 67 H      0.8808     1.0000     0.1192     0.9765     0.9273     0.0493
 68 H      0.8933     1.0000     0.1067     0.9707     0.9179     0.0528
 69 H      0.8879     1.0000     0.1121     0.9849     0.9361     0.0488
 70 H      0.8891     1.0000     0.1109     0.9776     0.9284     0.0492
 71 H      0.8830     1.0000     0.1170     0.9702     0.9173     0.0530
 72 H      0.8862     1.0000     0.1138     0.9759     0.9264     0.0495
 73 H      0.9016     1.0000     0.0984     0.9837     0.9302     0.0535
 74 H      0.8809     1.0000     0.1191     0.9788     0.9297     0.0492
 75 C      6.1835     6.0000    -0.1835     3.9924     3.6899     0.3025
 76 C      6.1820     6.0000    -0.1820     3.9746     3.6581     0.3165
 77 C      6.2438     6.0000    -0.2438     3.9686     3.6412     0.3274
 78 C      6.2535     6.0000    -0.2535     3.9610     3.6390     0.3220
 79 C      6.2294     6.0000    -0.2294     3.9955     3.6751     0.3204
 80 H      0.8951     1.0000     0.1049     0.9776     0.9258     0.0518
 81 H      0.8851     1.0000     0.1149     0.9801     0.9344     0.0457
 82 H      0.8887     1.0000     0.1113     0.9758     0.9244     0.0514
 83 H      0.9004     1.0000     0.0996     0.9820     0.9321     0.0499
 84 H      0.8853     1.0000     0.1147     0.9753     0.9227     0.0526
 85 H      0.9050     1.0000     0.0950     0.9922     0.9384     0.0539
 86 H      0.8840     1.0000     0.1160     0.9712     0.9201     0.0510
 87 H      0.8882     1.0000     0.1118     0.9710     0.9166     0.0545
 88 H      0.8828     1.0000     0.1172     0.9714     0.9188     0.0526
 89 H      0.8903     1.0000     0.1097     0.9736     0.9191     0.0545

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8962 B(  0-C ,  4-C ) :   0.9121 B(  0-C ,  5-H ) :   0.9416 
B(  0-C ,  6-H ) :   0.9411 B(  1-C ,  2-C ) :   0.9054 B(  1-C ,  7-H ) :   0.9374 
B(  1-C ,  8-H ) :   0.9411 B(  2-C ,  3-C ) :   0.9153 B(  2-C ,  9-H ) :   0.9383 
B(  2-C , 10-H ) :   0.9367 B(  3-C ,  4-C ) :   0.9261 B(  3-C , 11-H ) :   0.9330 
B(  3-C , 12-H ) :   0.9405 B(  4-C , 13-H ) :   0.9340 B(  4-C , 14-H ) :   0.9365 
B( 15-C , 16-C ) :   0.9237 B( 15-C , 19-C ) :   0.9358 B( 15-C , 20-H ) :   0.9348 
B( 15-C , 21-H ) :   0.9407 B( 16-C , 17-C ) :   0.9186 B( 16-C , 22-H ) :   0.9419 
B( 16-C , 23-H ) :   0.9330 B( 17-C , 18-C ) :   0.9117 B( 17-C , 24-H ) :   0.9455 
B( 17-C , 25-H ) :   0.9348 B( 18-C , 19-C ) :   0.9071 B( 18-C , 26-H ) :   0.9394 
B( 18-C , 27-H ) :   0.9310 B( 19-C , 28-H ) :   0.9405 B( 19-C , 29-H ) :   0.9417 
B( 30-C , 31-C ) :   0.9278 B( 30-C , 34-C ) :   0.8904 B( 30-C , 35-H ) :   0.9333 
B( 30-C , 36-H ) :   0.9363 B( 31-C , 32-C ) :   0.9093 B( 31-C , 37-H ) :   0.9431 
B( 31-C , 38-H ) :   0.9380 B( 32-C , 33-C ) :   0.9390 B( 32-C , 39-H ) :   0.9269 
B( 32-C , 40-H ) :   0.9378 B( 33-C , 34-C ) :   0.9175 B( 33-C , 41-H ) :   0.9365 
B( 33-C , 42-H ) :   0.9319 B( 34-C , 43-H ) :   0.9312 B( 34-C , 44-H ) :   0.9379 
B( 45-C , 46-C ) :   0.9240 B( 45-C , 49-C ) :   0.9265 B( 45-C , 50-H ) :   0.9391 
B( 45-C , 51-H ) :   0.9424 B( 46-C , 47-C ) :   0.9511 B( 46-C , 52-H ) :   0.9348 
B( 46-C , 53-H ) :   0.9330 B( 47-C , 48-C ) :   0.9010 B( 47-C , 54-H ) :   0.9318 
B( 47-C , 55-H ) :   0.9306 B( 48-C , 49-C ) :   0.9134 B( 48-C , 56-H ) :   0.9464 
B( 48-C , 57-H ) :   0.9464 B( 49-C , 58-H ) :   0.9422 B( 49-C , 59-H ) :   0.9364 
B( 60-C , 61-C ) :   0.9045 B( 60-C , 64-C ) :   0.9066 B( 60-C , 65-H ) :   0.9423 
B( 60-C , 66-H ) :   0.9330 B( 61-C , 62-C ) :   0.9309 B( 61-C , 67-H ) :   0.9384 
B( 61-C , 68-H ) :   0.9407 B( 62-C , 63-C ) :   0.9109 B( 62-C , 69-H ) :   0.9420 
B( 62-C , 70-H ) :   0.9437 B( 63-C , 64-C ) :   0.9169 B( 63-C , 71-H ) :   0.9378 
B( 63-C , 72-H ) :   0.9433 B( 64-C , 73-H ) :   0.9437 B( 64-C , 74-H ) :   0.9316 
B( 75-C , 76-C ) :   0.9195 B( 75-C , 79-C ) :   0.9261 B( 75-C , 80-H ) :   0.9429 
B( 75-C , 81-H ) :   0.9433 B( 76-C , 77-C ) :   0.9023 B( 76-C , 82-H ) :   0.9259 
B( 76-C , 83-H ) :   0.9561 B( 77-C , 78-C ) :   0.9067 B( 77-C , 84-H ) :   0.9346 
B( 77-C , 85-H ) :   0.9400 B( 78-C , 79-C ) :   0.9132 B( 78-C , 86-H ) :   0.9399 
B( 78-C , 87-H ) :   0.9287 B( 79-C , 88-H ) :   0.9322 B( 79-C , 89-H ) :   0.9315 



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

Total time                : 1846.268 sec
Integral trafo            :   18.748 sec (  1.0%)
FC preparation            :   42.461 sec (  2.3%)
I/O of integrals          :    0.637 sec (  0.0%)
K(i,j) Operators          :  102.360 sec (  5.5%)
T(i,j) pair energies      :    9.406 sec (  0.5%)
V-calculation             :    0.133 sec (  0.0%)
V**(-1/2)                 :    0.938 sec (  0.1%)
Gamma(ia|P)               :   93.453 sec (  5.1%)
Gamma-Trafo               :    6.829 sec (  0.4%)
D(virtual)                :    2.788 sec (  0.2%)
D(internal)               :  241.021 sec ( 13.1%)
W(virtual)                :    5.565 sec (  0.3%)
W(internal)               :  520.248 sec ( 28.2%)
L(virtual)                :  102.711 sec (  5.6%)
L(internal)               :    3.456 sec (  0.2%)
G(D)                      :   25.084 sec (  1.4%)
G(Z)                      :   26.122 sec (  1.4%)
Z-Vector Solution         :   63.305 sec (  3.4%)
3-Index Derivative        :  138.758 sec (  7.5%)
2-Index Derivative        :    1.209 sec (  0.1%)
Separable Gradient (RIJ)  :   27.042 sec (  1.5%)
Separable Gradient (COSX) :  196.603 sec ( 10.6%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.265398629 Eh
---------------------------------------

The final MP2 gradient
  0:   0.02750626  -0.02659020   0.00866177
  1:   0.00165692   0.02898119  -0.03084275
  2:   0.00346406   0.01424594  -0.01522089
  3:  -0.01057933  -0.01270679   0.01951787
  4:  -0.02466380   0.03902186   0.03439399
  5:   0.01099313  -0.01686744  -0.01560049
  6:  -0.01620594   0.01146418   0.01173751
  7:  -0.00604015  -0.00390660   0.01526037
  8:  -0.00229431  -0.00886260  -0.00458451
  9:  -0.01214637   0.00819685   0.00350314
 10:  -0.00393195   0.00474324  -0.00990508
 11:   0.00371139  -0.01609596  -0.01026014
 12:   0.00868639   0.00294658  -0.00151886
 13:   0.01745264  -0.01769659  -0.00552377
 14:   0.00519950  -0.00652881  -0.00416519
 15:  -0.01075215  -0.03415412  -0.00716586
 16:   0.01133403   0.00816214  -0.00093590
 17:   0.02387404   0.02251570  -0.00002916
 18:  -0.04339464   0.00931431  -0.00703165
 19:   0.01425631   0.00843868  -0.02226916
 20:   0.00671828   0.01032474   0.00012084
 21:   0.00740674   0.01287667   0.02359517
 22:  -0.00461797  -0.00295799   0.00594392
 23:   0.00054313  -0.00457549   0.00015481
 24:   0.00689061   0.00074683   0.00473101
 25:  -0.02278361  -0.01230387  -0.00514284
 26:  -0.00331984   0.00672822   0.00268626
 27:   0.01777593  -0.01022216   0.00633650
 28:  -0.00855127  -0.00717773   0.00291522
 29:   0.00434530  -0.00749084  -0.00230888
 30:   0.01890288   0.02195520  -0.01998236
 31:   0.00700772   0.00367692  -0.00670537
 32:  -0.01618952  -0.01555923   0.01819629
 33:   0.01610833   0.04546032   0.00028806
 34:   0.01977249  -0.02305273   0.01360643
 35:   0.00881091  -0.01237382   0.00333067
 36:  -0.01614656  -0.01918201   0.00948934
 37:   0.00144325  -0.01807298   0.02017946
 38:  -0.02966388  -0.01520665  -0.00194631
 39:  -0.01883643   0.02820399  -0.00793470
 40:  -0.00527759  -0.00975600  -0.01333322
 41:   0.01459596   0.00965796   0.01690465
 42:   0.00650809  -0.00553437   0.00196758
 43:  -0.01060987  -0.00126032  -0.02222819
 44:   0.00479424   0.01013999  -0.01038695
 45:  -0.00621521  -0.03654162   0.01940581
 46:  -0.07854609   0.00961858  -0.00931532
 47:   0.07286406   0.04761330   0.01412219
 48:  -0.02546815  -0.00061076  -0.00869184
 49:   0.01190406   0.01136311   0.03693167
 50:   0.01260749   0.00115074  -0.01146230
 51:  -0.01256789   0.00680501  -0.01314545
 52:   0.00260904  -0.00220115   0.00278964
 53:   0.01112847  -0.00564298  -0.00792093
 54:  -0.00538973  -0.00845430   0.01475043
 55:  -0.00817775   0.00088694  -0.02005227
 56:   0.02520983   0.00149032  -0.01571151
 57:   0.00044535  -0.01855301   0.01717647
 58:  -0.00137252   0.00521887  -0.02302464
 59:   0.00072539  -0.01123102   0.00445463
 60:   0.02549678   0.02920634  -0.01101041
 61:  -0.03456142   0.02121542  -0.00550297
 62:   0.00789743  -0.01280480  -0.01920910
 63:   0.01691919  -0.02479726   0.00589141
 64:   0.00900557   0.00578675   0.02666718
 65:  -0.00312897  -0.00621731  -0.00690134
 66:   0.01131252  -0.00450021   0.00135395
 67:   0.01707507   0.00339880   0.01540508
 68:   0.00383593  -0.01610792   0.00252073
 69:  -0.00236743  -0.01277356   0.01076675
 70:  -0.01689125  -0.01426168  -0.01334943
 71:  -0.01339915   0.01195308   0.01489094
 72:  -0.01804090  -0.00135273  -0.01400297
 73:  -0.00696663   0.00954600  -0.01091118
 74:   0.00087356   0.01098736   0.00399763
 75:   0.02817894  -0.02635091  -0.03145773
 76:   0.00178676  -0.04691975   0.04996550
 77:  -0.01564292   0.01807360   0.01120521
 78:   0.01100567  -0.05257689  -0.00381877
 79:   0.03292900   0.02248137  -0.01073031
 80:   0.01524609   0.01786633  -0.00383953
 81:  -0.01228494   0.05313443   0.01774347
 82:   0.00293291   0.00462715  -0.01621261
 83:  -0.02266161  -0.00585798  -0.00201222
 84:   0.01309940   0.01193804  -0.01748653
 85:   0.00472875  -0.01290648  -0.01151715
 86:  -0.00163097   0.01528458   0.01227061
 87:  -0.02228982   0.00675748  -0.00621240
 88:  -0.01936802   0.00753017  -0.01172316
 89:  -0.01604175  -0.01300462   0.02418380

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.286735
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1574.5 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.265398629121
-------------------------   --------------------


                            ***************************************
                            *     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  = (35.083335, 42.876852 26.024637)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.46153       0.07284       0.04445
Nuclear contribution   :     -0.45790       0.04017       0.10443
                        -----------------------------------------
Total Dipole Moment    :      0.00363       0.11301       0.14888
                        -----------------------------------------
Magnitude (a.u.)       :      0.18695
Magnitude (Debye)      :      0.47519



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004752     0.002453     0.001997 
Rotational constants in MHz :   142.456605    73.553683    59.859501 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.181200    -0.018056    -0.042317 
x,y,z [Debye]:     0.460574    -0.045895    -0.107562 

 

                         *** 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  = (35.083335, 42.876852 26.024637)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.46140       0.07219       0.04529
Nuclear contribution   :     -0.45790       0.04017       0.10443
                        -----------------------------------------
Total Dipole Moment    :      0.00349       0.11235       0.14973
                        -----------------------------------------
Magnitude (a.u.)       :      0.18723
Magnitude (Debye)      :      0.47589



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004752     0.002453     0.001997 
Rotational constants in MHz :   142.456605    73.553683    59.859501 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.181367    -0.019122    -0.042359 
x,y,z [Debye]:     0.460997    -0.048604    -0.107669 

 

                           *** 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  = (35.083335, 42.876852 26.024637)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.44349       0.05345       0.04212
Nuclear contribution   :     -0.45790       0.04017       0.10443
                        -----------------------------------------
Total Dipole Moment    :     -0.01441       0.09362       0.14655
                        -----------------------------------------
Magnitude (a.u.)       :      0.17450
Magnitude (Debye)      :      0.44355



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004752     0.002453     0.001997 
Rotational constants in MHz :   142.456605    73.553683    59.859501 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.169737    -0.032966    -0.023525 
x,y,z [Debye]:     0.431436    -0.083792    -0.059796 

 

Timings for individual modules:

Sum of individual times         ...     2156.072 sec (=  35.935 min)
GTO integral calculation        ...        5.763 sec (=   0.096 min)   0.3 %
SCF iterations                  ...      300.416 sec (=   5.007 min)  13.9 %
MP2 module                      ...     1849.892 sec (=  30.832 min)  85.8 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 36 minutes 2 seconds 882 msec
