
                                 *****************
                                 * 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  18.03  18.35  15.46  #1
| 14>   C  18.9  18.19  14.21  #2
| 15>   C  18.84  19.59  13.53  #3
| 16>   C  18.07  20.6  14.42  #4
| 17>   C  17.39  19.78  15.52  #5
| 18>   H  18.58  18.19  16.36  #6
| 19>   H  17.27  17.6  15.46  #7
| 20>   H  18.47  17.43  13.56  #8
| 21>   H  19.94  17.97  14.44  #9
| 22>   H  18.22  19.38  12.63  #10
| 23>   H  19.83  20.01  13.26  #11
| 24>   H  17.31  21.03  13.77  #12
| 25>   H  18.64  21.36  14.84  #13
| 26>   H  16.28  19.59  15.28  #14
| 27>   H  17.29  20.27  16.43  #15
| 28>   C  21  21.59  17.06  #16
| 29>   C  20.67  23.07  17.41  #17
| 30>   C  20.31  23.68  16.04  #18
| 31>   C  21.27  23.07  15.05  #19
| 32>   C  21.78  21.73  15.73  #20
| 33>   H  20.08  20.97  17.01  #21
| 34>   H  21.59  21.18  17.9  #22
| 35>   H  21.47  23.67  17.92  #23
| 36>   H  19.75  23.05  18.03  #24
| 37>   H  20.5  24.76  16.13  #25
| 38>   H  19.25  23.52  15.72  #26
| 39>   H  22.1  23.72  14.73  #27
| 40>   H  20.71  22.84  14.15  #28
| 41>   H  22.76  21.8  16.03  #29
| 42>   H  21.77  20.91  15.07  #30
| 43>   C  15.55  20.81  18.57  #31
| 44>   C  16.35  22.16  18.52  #32
| 45>   C  15.46  23.14  17.58  #33
| 46>   C  14.38  22.33  16.96  #34
| 47>   C  14.51  20.8  17.42  #35
| 48>   H  15.07  20.66  19.51  #36
| 49>   H  16.26  20.01  18.35  #37
| 50>   H  17.35  21.94  18.07  #38
| 51>   H  16.58  22.55  19.54  #39
| 52>   H  16.03  23.68  16.79  #40
| 53>   H  15.06  23.92  18.27  #41
| 54>   H  14.32  22.27  15.92  #42
| 55>   H  13.49  22.83  17.3  #43
| 56>   H  14.76  20.12  16.59  #44
| 57>   H  13.61  20.41  17.85  #45
| 58>   C  24.51  21.6  21.53  #46
| 59>   C  24.98  23  21.84  #47
| 60>   C  23.98  24  21.27  #48
| 61>   C  23.25  23.24  20.17  #49
| 62>   C  23.61  21.78  20.31  #50
| 63>   H  23.97  21.23  22.34  #51
| 64>   H  25.35  20.93  21.42  #52
| 65>   H  26  23.16  21.56  #53
| 66>   H  24.9  23.13  22.94  #54
| 67>   H  24.43  24.88  20.86  #55
| 68>   H  23.35  24.37  22.09  #56
| 69>   H  23.61  23.59  19.21  #57
| 70>   H  22.18  23.45  20.05  #58
| 71>   H  24.13  21.39  19.42  #59
| 72>   H  22.66  21.21  20.45  #60
| 73>   C  20.17  29.07  20.08  #61
| 74>   C  18.77  28.75  19.78  #62
| 75>   C  18.73  27.8  18.66  #63
| 76>   C  20.14  27.23  18.58  #64
| 77>   C  21.02  27.87  19.68  #65
| 78>   H  20.36  29.19  21.17  #66
| 79>   H  20.42  30.07  19.68  #67
| 80>   H  18.36  29.67  19.45  #68
| 81>   H  18.27  28.31  20.66  #69
| 82>   H  18.56  28.2  17.63  #70
| 83>   H  17.96  27.06  18.9  #71
| 84>   H  20.65  27.41  17.61  #72
| 85>   H  20.1  26.15  18.78  #73
| 86>   H  21.95  28.24  19.29  #74
| 87>   H  21.13  27.2  20.56  #75
| 88>   C  18.46  28.61  14.08  #76
| 89>   C  19.11  28.31  12.71  #77
| 90>   C  19.84  26.98  12.73  #78
| 91>   C  19.35  26.22  13.97  #79
| 92>   C  18.86  27.36  14.89  #80
| 93>   H  17.39  28.79  14.1  #81
| 94>   H  18.92  29.46  14.58  #82
| 95>   H  19.86  29.04  12.46  #83
| 96>   H  18.4  28.31  11.91  #84
| 97>   H  20.92  27.15  12.65  #85
| 98>   H  19.61  26.39  11.84  #86
| 99>   H  20.08  25.49  14.48  #87
|100>   H  18.5  25.52  13.75  #88
|101>   H  19.68  27.61  15.55  #89
|102>   H  18.05  27.09  15.52  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     18.030000   18.350000   15.460000
  C     18.900000   18.190000   14.210000
  C     18.840000   19.590000   13.530000
  C     18.070000   20.600000   14.420000
  C     17.390000   19.780000   15.520000
  H     18.580000   18.190000   16.360000
  H     17.270000   17.600000   15.460000
  H     18.470000   17.430000   13.560000
  H     19.940000   17.970000   14.440000
  H     18.220000   19.380000   12.630000
  H     19.830000   20.010000   13.260000
  H     17.310000   21.030000   13.770000
  H     18.640000   21.360000   14.840000
  H     16.280000   19.590000   15.280000
  H     17.290000   20.270000   16.430000
  C     21.000000   21.590000   17.060000
  C     20.670000   23.070000   17.410000
  C     20.310000   23.680000   16.040000
  C     21.270000   23.070000   15.050000
  C     21.780000   21.730000   15.730000
  H     20.080000   20.970000   17.010000
  H     21.590000   21.180000   17.900000
  H     21.470000   23.670000   17.920000
  H     19.750000   23.050000   18.030000
  H     20.500000   24.760000   16.130000
  H     19.250000   23.520000   15.720000
  H     22.100000   23.720000   14.730000
  H     20.710000   22.840000   14.150000
  H     22.760000   21.800000   16.030000
  H     21.770000   20.910000   15.070000
  C     15.550000   20.810000   18.570000
  C     16.350000   22.160000   18.520000
  C     15.460000   23.140000   17.580000
  C     14.380000   22.330000   16.960000
  C     14.510000   20.800000   17.420000
  H     15.070000   20.660000   19.510000
  H     16.260000   20.010000   18.350000
  H     17.350000   21.940000   18.070000
  H     16.580000   22.550000   19.540000
  H     16.030000   23.680000   16.790000
  H     15.060000   23.920000   18.270000
  H     14.320000   22.270000   15.920000
  H     13.490000   22.830000   17.300000
  H     14.760000   20.120000   16.590000
  H     13.610000   20.410000   17.850000
  C     24.510000   21.600000   21.530000
  C     24.980000   23.000000   21.840000
  C     23.980000   24.000000   21.270000
  C     23.250000   23.240000   20.170000
  C     23.610000   21.780000   20.310000
  H     23.970000   21.230000   22.340000
  H     25.350000   20.930000   21.420000
  H     26.000000   23.160000   21.560000
  H     24.900000   23.130000   22.940000
  H     24.430000   24.880000   20.860000
  H     23.350000   24.370000   22.090000
  H     23.610000   23.590000   19.210000
  H     22.180000   23.450000   20.050000
  H     24.130000   21.390000   19.420000
  H     22.660000   21.210000   20.450000
  C     20.170000   29.070000   20.080000
  C     18.770000   28.750000   19.780000
  C     18.730000   27.800000   18.660000
  C     20.140000   27.230000   18.580000
  C     21.020000   27.870000   19.680000
  H     20.360000   29.190000   21.170000
  H     20.420000   30.070000   19.680000
  H     18.360000   29.670000   19.450000
  H     18.270000   28.310000   20.660000
  H     18.560000   28.200000   17.630000
  H     17.960000   27.060000   18.900000
  H     20.650000   27.410000   17.610000
  H     20.100000   26.150000   18.780000
  H     21.950000   28.240000   19.290000
  H     21.130000   27.200000   20.560000
  C     18.460000   28.610000   14.080000
  C     19.110000   28.310000   12.710000
  C     19.840000   26.980000   12.730000
  C     19.350000   26.220000   13.970000
  C     18.860000   27.360000   14.890000
  H     17.390000   28.790000   14.100000
  H     18.920000   29.460000   14.580000
  H     19.860000   29.040000   12.460000
  H     18.400000   28.310000   11.910000
  H     20.920000   27.150000   12.650000
  H     19.610000   26.390000   11.840000
  H     20.080000   25.490000   14.480000
  H     18.500000   25.520000   13.750000
  H     19.680000   27.610000   15.550000
  H     18.050000   27.090000   15.520000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   34.071762   34.676475   29.215166
   1 C     6.0000    0    12.011   35.715824   34.374118   26.853008
   2 C     6.0000    0    12.011   35.602440   37.019735   25.567995
   3 C     6.0000    0    12.011   34.147351   38.928358   27.249851
   4 C     6.0000    0    12.011   32.862337   37.378783   29.328550
   5 H     1.0000    0     1.008   35.111112   34.374118   30.915920
   6 H     1.0000    0     1.008   32.635570   33.259180   29.215166
   7 H     1.0000    0     1.008   34.903242   32.937927   25.624686
   8 H     1.0000    0     1.008   37.681139   33.958379   27.287645
   9 H     1.0000    0     1.008   34.430810   36.622892   23.867241
  10 H     1.0000    0     1.008   37.473269   37.813420   25.057769
  11 H     1.0000    0     1.008   32.711159   39.740941   26.021529
  12 H     1.0000    0     1.008   35.224495   40.364550   28.043536
  13 H     1.0000    0     1.008   30.764741   37.019735   28.875015
  14 H     1.0000    0     1.008   32.673365   38.304749   31.048200
  15 C     6.0000    0    12.011   39.684249   40.799187   32.238728
  16 C     6.0000    0    12.011   39.060639   43.595982   32.900132
  17 C     6.0000    0    12.011   38.380338   44.748715   30.311207
  18 C     6.0000    0    12.011   40.194475   43.595982   28.440378
  19 C     6.0000    0    12.011   41.158235   41.063749   29.725392
  20 H     1.0000    0     1.008   37.945701   39.627557   32.144242
  21 H     1.0000    0     1.008   40.799187   40.024400   33.826098
  22 H     1.0000    0     1.008   40.572420   44.729818   33.863892
  23 H     1.0000    0     1.008   37.322091   43.558187   34.071762
  24 H     1.0000    0     1.008   38.739386   46.789619   30.481283
  25 H     1.0000    0     1.008   36.377228   44.446359   29.706495
  26 H     1.0000    0     1.008   41.762948   44.824304   27.835666
  27 H     1.0000    0     1.008   39.136228   43.161345   26.739625
  28 H     1.0000    0     1.008   43.010167   41.196030   30.292310
  29 H     1.0000    0     1.008   41.139338   39.514173   28.478173
  30 C     6.0000    0    12.011   29.385241   39.325201   35.092214
  31 C     6.0000    0    12.011   30.897022   41.876331   34.997728
  32 C     6.0000    0    12.011   29.215166   43.728263   33.221385
  33 C     6.0000    0    12.011   27.174262   42.197585   32.049755
  34 C     6.0000    0    12.011   27.419926   39.306304   32.919029
  35 H     1.0000    0     1.008   28.478173   39.041742   36.868557
  36 H     1.0000    0     1.008   30.726947   37.813420   34.676475
  37 H     1.0000    0     1.008   32.786748   41.460591   34.147351
  38 H     1.0000    0     1.008   31.331659   42.613324   36.925249
  39 H     1.0000    0     1.008   30.292310   44.748715   31.728502
  40 H     1.0000    0     1.008   28.459276   45.202249   34.525296
  41 H     1.0000    0     1.008   27.060878   42.084201   30.084440
  42 H     1.0000    0     1.008   25.492406   43.142448   32.692262
  43 H     1.0000    0     1.008   27.892358   38.021290   31.350557
  44 H     1.0000    0     1.008   25.719173   38.569310   33.731611
  45 C     6.0000    0    12.011   46.317188   40.818084   40.685804
  46 C     6.0000    0    12.011   47.205359   43.463701   41.271619
  47 C     6.0000    0    12.011   45.315633   45.353427   40.194475
  48 C     6.0000    0    12.011   43.936133   43.917235   38.115776
  49 C     6.0000    0    12.011   44.616434   41.158235   38.380338
  50 H     1.0000    0     1.008   45.296735   40.118886   42.216482
  51 H     1.0000    0     1.008   47.904557   39.551968   40.477934
  52 H     1.0000    0     1.008   49.132879   43.766057   40.742495
  53 H     1.0000    0     1.008   47.054181   43.709365   43.350318
  54 H     1.0000    0     1.008   46.166009   47.016386   39.419687
  55 H     1.0000    0     1.008   44.125105   46.052626   41.744050
  56 H     1.0000    0     1.008   44.616434   44.578639   36.301639
  57 H     1.0000    0     1.008   41.914126   44.314078   37.889009
  58 H     1.0000    0     1.008   45.599092   40.421242   36.698482
  59 H     1.0000    0     1.008   42.821194   40.081091   38.644899
  60 C     6.0000    0    12.011   38.115776   54.934339   37.945701
  61 C     6.0000    0    12.011   35.470160   54.329626   37.378783
  62 C     6.0000    0    12.011   35.394570   52.534387   35.262290
  63 C     6.0000    0    12.011   38.059084   51.457243   35.111112
  64 C     6.0000    0    12.011   39.722043   52.666667   37.189810
  65 H     1.0000    0     1.008   38.474824   55.161106   40.005502
  66 H     1.0000    0     1.008   38.588208   56.824065   37.189810
  67 H     1.0000    0     1.008   34.695372   56.068174   36.755173
  68 H     1.0000    0     1.008   34.525296   53.498147   39.041742
  69 H     1.0000    0     1.008   35.073317   53.290277   33.315872
  70 H     1.0000    0     1.008   33.939481   51.135989   35.715824
  71 H     1.0000    0     1.008   39.022845   51.797393   33.278077
  72 H     1.0000    0     1.008   37.983495   49.416338   35.489057
  73 H     1.0000    0     1.008   41.479489   53.365866   36.452817
  74 H     1.0000    0     1.008   39.929913   51.400551   38.852769
  75 C     6.0000    0    12.011   34.884344   54.065065   26.607344
  76 C     6.0000    0    12.011   36.112666   53.498147   24.018419
  77 C     6.0000    0    12.011   37.492166   50.984811   24.056214
  78 C     6.0000    0    12.011   36.566201   49.548619   26.399474
  79 C     6.0000    0    12.011   35.640235   51.702907   28.138022
  80 H     1.0000    0     1.008   32.862337   54.405215   26.645138
  81 H     1.0000    0     1.008   35.753618   55.671332   27.552207
  82 H     1.0000    0     1.008   37.529961   54.877647   23.545988
  83 H     1.0000    0     1.008   34.770961   53.498147   22.506638
  84 H     1.0000    0     1.008   39.533071   51.306065   23.905036
  85 H     1.0000    0     1.008   37.057529   49.869873   22.374357
  86 H     1.0000    0     1.008   37.945701   48.169119   27.363234
  87 H     1.0000    0     1.008   34.959933   48.225811   25.983734
  88 H     1.0000    0     1.008   37.189810   52.175339   29.385241
  89 H     1.0000    0     1.008   34.109557   51.192681   29.328550

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.531339283111     0.00000000     0.00000000
 C      2   1   0     1.557562197795   103.92025835     0.00000000
 C      3   2   1     1.550838482886   110.72971669     5.42498530
 C      4   3   2     1.531273979404   106.49829176   348.37637753
 H      1   2   3     1.066817697641   112.33782536   241.27061661
 H      1   2   3     1.067754653467   109.32887633   124.92039197
 H      2   1   3     1.088577052854   109.62950715   241.76933112
 H      2   1   3     1.087612063192   113.06489798   116.98509669
 H      3   2   1     1.112879148875   101.82468356   250.69735526
 H      3   2   1     1.108783116755   114.35516950   129.90411661
 H      4   3   2     1.088577052854   105.14269415   232.45296699
 H      4   3   2     1.038701111966   115.85550593   111.29317187
 H      5   4   3     1.151433888680   111.51395098   260.48806357
 H      5   4   3     1.038364097993   114.81043366   148.10392788
 C     13   4   3     3.248214894369   136.62452298   292.78949695
 C     16  13   4     1.556213352982    93.84079390   204.86075125
 C     17  16  13     1.542271052701   103.05376758   321.79980628
 C     18  17  16     1.507912464303   105.93785958   321.14027878
 C     16  13   4     1.548192494492    77.60319994   103.03767018
 H     16  13   4     1.110540408990    47.76311433   320.56303171
 H     16  13   4     1.105350623106   151.75456820   343.43259326
 H     17  16  13     1.122541758689   117.34719696   199.50645578
 H     17  16  13     1.109594520534   106.51979615    75.41721199
 H     18  17  16     1.100272693472   105.97772512   204.36576948
 H     18  17  16     1.118749301676   114.75140230    83.90109376
 H     19  18  17     1.101725918729   115.57221033   256.87351158
 H     19  18  17     1.084665847162   107.56874609   138.90244819
 H     20  16  13     1.027277956543   103.64538399   182.54988142
 H     20  16  13     1.052663288996   117.60613660   296.86374857
 C     15   5   4     2.810480385984   144.84513644   135.99782861
 C     31  15   5     1.570031846811    79.95029081   213.74107806
 C     32  31  15     1.623607095328   104.95906169    93.58913376
 C     33  32  31     1.485563866012   108.12142247   350.75565202
 C     31  15   5     1.550548290122    81.33141843   324.81389789
 H     31  15   5     1.066067540074   157.38570840    88.69809956
 H     31  15   5     1.092016483392    45.83808686    87.88180771
 H     32  31  15     1.118436408563   107.41333998   334.14503802
 H     32  31  15     1.115974910112   112.11099073   219.76825579
 H     33  32  31     1.113822247937   115.00814674   227.53606903
 H     33  32  31     1.115571602364   105.09872929   110.82218233
 H     34  33  32     1.043455796860   119.28297825   239.42015657
 H     34  33  32     1.075964683435   102.47943400   121.42049411
 H     35  31  15     1.101725918729   114.23813747    31.22595839
 H     35  31  15     1.070980858839   105.55808185   146.75054624
 C     22  16  13     4.677574157616   152.82904807   197.07274612
 C     46  22  16     1.508973160795   115.92352882     0.32495734
 C     47  46  22     1.524762276553   109.11129958    22.73808962
 C     48  47  46     1.523318745371   104.89382098   337.66648999
 C     49  48  47     1.510231770292   107.52629720    11.69297897
 H     46  22  16     1.041441308956   104.35904951   120.63785918
 H     46  22  16     1.080092588624   110.53363403   233.26716397
 H     47  46  22     1.069766329625   112.45597110   253.32257548
 H     47  46  22     1.110540408990   106.83741674   134.89617430
 H     48  47  46     1.070046727952   114.00315070   217.79466282
 H     48  47  46     1.098271369016   108.54477081   101.79736050
 H     49  48  47     1.083374358198   108.62980749   254.60598336
 H     49  48  47     1.096995897896   116.80192364   143.14992594
 H     50  49  48     1.102088925632   112.31598063   241.62508831
 H     50  49  48     1.116691542011   107.59516531   121.93332557
 C     25  18  17     5.855552920092   140.16911049   325.31152794
 C     61  25  18     1.467105994807    75.83553970   289.53718684
 C     62  61  25     1.469183446681   108.83856105   352.42076741
 C     63  62  61     1.522957648787   104.88315600    17.14308199
 C     61  25  18     1.523975065413    37.99462548    76.37658981
 H     61  25  18     1.112924076476   136.92173538    37.83980263
 H     61  25  18     1.105667219375   114.13732062   183.86677170
 H     62  61  25     1.059905656179   104.09164719   237.14090680
 H     62  61  25     1.103630372906   110.86933119   113.21584521
 H     63  62  61     1.117944542453   118.36842169   262.96174213
 H     63  62  61     1.094577544078   106.80736136   138.69028846
 H     64  63  62     1.110585431203   114.22847405   239.81537384
 H     64  63  62     1.099090533123   108.93636111   116.95016566
 H     65  61  25     1.074197374787   107.87579485   110.14027868
 H     65  61  25     1.111485492483   108.78648746   234.47871144
 C     70  63  62     3.574996503495   163.77660156   157.66097240
 C     76  70  63     1.545768417325   147.78711833   330.17029279
 C     77  76  70     1.517300233968   111.14623265    29.59814970
 C     78  77  76     1.534698667491   106.92497855    15.62997483
 C     76  70  63     1.542271052701    51.55714274     8.63418603
 H     76  70  63     1.085218871933    91.62177278   126.24712416
 H     76  70  63     1.088163590643    67.75814205   233.08851762
 H     77  76  70     1.076057619275   111.55129837   272.51774043
 H     77  76  70     1.069626102898   112.56653430   152.48592721
 H     78  77  76     1.096220780682   109.70039476   248.11803669
 H     78  77  76     1.092291169973   111.18766872   134.36457515
 H     79  78  77     1.151477311978   117.99499185   210.22421552
 H     79  78  77     1.122898036333   113.08487306    94.26909036
 H     80  76  70     1.081896483033   109.24947498   302.33469119
 H     80  76  70     1.061084351030   108.66759983    57.52579893

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.893811863196     0.00000000     0.00000000
 C      2   1   0     2.943365990381   103.92025835     0.00000000
 C      3   2   1     2.930660010600   110.72971669     5.42498530
 C      4   3   2     2.893688457073   106.49829176   348.37637753
 H      1   2   3     2.015993283362   112.33782536   241.27061661
 H      1   2   3     2.017763873272   109.32887633   124.92039197
 H      2   1   3     2.057112505565   109.62950715   241.76933112
 H      2   1   3     2.055288939381   113.06489798   116.98509669
 H      3   2   1     2.103036811524   101.82468356   250.69735526
 H      3   2   1     2.095296432582   114.35516950   129.90411661
 H      4   3   2     2.057112505565   105.14269415   232.45296699
 H      4   3   2     1.962860636616   115.85550593   111.29317187
 H      5   4   3     2.175894710921   111.51395098   260.48806357
 H      5   4   3     1.962223772502   114.81043366   148.10392788
 C     13   4   3     6.138236574481   136.62452298   292.78949695
 C     16  13   4     2.940817043088    93.84079390   204.86075125
 C     17  16  13     2.914469913880   103.05376758   321.79980628
 C     18  17  16     2.849541591459   105.93785958   321.14027878
 C     16  13   4     2.925659817181    77.60319994   103.03767018
 H     16  13   4     2.098617233644    47.76311433   320.56303171
 H     16  13   4     2.088809959629   151.75456820   343.43259326
 H     17  16  13     2.121296497812   117.34719696   199.50645578
 H     17  16  13     2.096829763510   106.51979615    75.41721199
 H     18  17  16     2.079214063294   105.97772512   204.36576948
 H     18  17  16     2.114129792683   114.75140230    83.90109376
 H     19  18  17     2.081960261041   115.57221033   256.87351158
 H     19  18  17     2.049721397954   107.56874609   138.90244819
 H     20  16  13     1.941274001281   103.64538399   182.54988142
 H     20  16  13     1.989245327435   117.60613660   296.86374857
 C     15   5   4     5.311038234267   144.84513644   135.99782861
 C     31  15   5     2.966930212007    79.95029081   213.74107806
 C     32  31  15     3.068172759262   104.95906169    93.58913376
 C     33  32  31     2.807308861212   108.12142247   350.75565202
 C     31  15   5     2.930111625750    81.33141843   324.81389789
 H     31  15   5     2.014575691003   157.38570840    88.69809956
 H     31  15   5     2.063612087339    45.83808686    87.88180771
 H     32  31  15     2.113538510391   107.41333998   334.14503802
 H     32  31  15     2.108886952439   112.11099073   219.76825579
 H     33  32  31     2.104819010470   115.00814674   227.53606903
 H     33  32  31     2.108124811247   105.09872929   110.82218233
 H     34  33  32     1.971845688917   119.28297825   239.42015657
 H     34  33  32     2.033278581464   102.47943400   121.42049411
 H     35  31  15     2.081960261041   114.23813747    31.22595839
 H     35  31  15     2.023860517878   105.55808185   146.75054624
 C     22  16  13     8.839334129002   152.82904807   197.07274612
 C     46  22  16     2.851546017340   115.92352882     0.32495734
 C     47  46  22     2.881383122020   109.11129958    22.73808962
 C     48  47  46     2.878655243421   104.89382098   337.66648999
 C     49  48  47     2.853924444599   107.52629720    11.69297897
 H     46  22  16     1.968038858479   104.35904951   120.63785918
 H     46  22  16     2.041079191777   110.53363403   233.26716397
 H     47  46  22     2.021565390282   112.45597110   253.32257548
 H     47  46  22     2.098617233644   106.83741674   134.89617430
 H     48  47  46     2.022095266327   114.00315070   217.79466282
 H     48  47  46     2.075432108167   108.54477081   101.79736050
 H     49  48  47     2.047280837506   108.62980749   254.60598336
 H     49  48  47     2.073021817058   116.80192364   143.14992594
 H     50  49  48     2.082646244671   112.31598063   241.62508831
 H     50  49  48     2.110241190468   107.59516531   121.93332557
 C     25  18  17    11.065391381657   140.16911049   325.31152794
 C     61  25  18     2.772428539620    75.83553970   289.53718684
 C     62  61  25     2.776354354717   108.83856105   352.42076741
 C     63  62  61     2.877972869769   104.88315600    17.14308199
 C     61  25  18     2.879895508555    37.99462548    76.37658981
 H     61  25  18     2.103121712387   136.92173538    37.83980263
 H     61  25  18     2.089408239873   114.13732062   183.86677170
 H     62  61  25     2.002931417972   104.09164719   237.14090680
 H     62  61  25     2.085559157869   110.86933119   113.21584521
 H     63  62  61     2.112609018148   118.36842169   262.96174213
 H     63  62  61     2.068451790648   106.80736136   138.69028846
 H     64  63  62     2.098702313296   114.22847405   239.81537384
 H     64  63  62     2.076980103987   108.93636111   116.95016566
 H     65  61  25     2.029938852125   107.87579485   110.14027868
 H     65  61  25     2.100403182619   108.78648746   234.47871144
 C     70  63  62     6.755764321331   163.77660156   157.66097240
 C     76  70  63     2.921078975209   147.78711833   330.17029279
 C     77  76  70     2.867281905135   111.14623265    29.59814970
 C     78  77  76     2.900160179653   106.92497855    15.62997483
 C     76  70  63     2.914469913880    51.55714274     8.63418603
 H     76  70  63     2.050766463317    91.62177278   126.24712416
 H     76  70  63     2.056331175219    67.75814205   233.08851762
 H     77  76  70     2.033454204749   111.55129837   272.51774043
 H     77  76  70     2.021300400170   112.56653430   152.48592721
 H     78  77  76     2.071557057803   109.70039476   248.11803669
 H     78  77  76     2.064131169749   111.18766872   134.36457515
 H     79  78  77     2.175976769062   117.99499185   210.22421552
 H     79  78  77     2.121969764987   113.08487306    94.26909036
 H     80  76  70     2.044488058186   109.24947498   302.33469119
 H     80  76  70     2.005158828436   108.66759983    57.52579893

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.7 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     83253
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    150801
          la=0 lb=0:  29196 shell pairs
          la=1 lb=0:  26395 shell pairs
          la=1 lb=1:   5989 shell pairs
          la=2 lb=0:   9600 shell pairs
          la=2 lb=1:   4250 shell pairs
          la=2 lb=2:    755 shell pairs
          la=3 lb=0:   4372 shell pairs
          la=3 lb=1:   1914 shell pairs
          la=3 lb=2:    634 shell pairs
          la=3 lb=3:    148 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=   2966.216982253958 Eh

SHARK setup successfully completed in   2.9 seconds

Maximum memory used throughout the entire GTOINT-calculation: 119.0 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            ....   2966.2169822540 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 6.790e-05
Time for diagonalization                   ...    0.256 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.233 sec
Total time needed                          ...    0.500 sec

Time for model grid setup =    1.047 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.3 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.1 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46778
Total number of batches                      ...      788
Average number of points per batch           ...       59
Average number of grid points per atom       ...      520
UseSFitting                                  ... on

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

Total number of grid points                  ...    95177
Total number of batches                      ...     1530
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1058
UseSFitting                                  ... on

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

Total number of grid points                  ...   205120
Total number of batches                      ...     3255
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2279
UseSFitting                                  ... on

Time for X-Grid setup             =    4.861 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4080802391   0.000000000000 0.03320143  0.00042923  0.2336376 0.7000
  1  -1170.0572310907  -0.649150851639 0.02562285  0.00034371  0.1632129 0.7000
                               ***Turning on DIIS***
  2  -1170.4397222627  -0.382491172012 0.01916335  0.00022904  0.1208995 0.7000
  3  -1174.8091800152  -4.369457752467 0.04942610  0.00049811  0.0890745 0.0000
  4  -1170.9995976050   3.809582410164 0.00592074  0.00009243  0.0071228 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  -1171.25043235  -0.2508347498  0.000935  0.000935  0.002693  0.000042
               *** Restarting incremental Fock matrix formation ***
  6  -1171.22229743   0.0281349287  0.000354  0.000433  0.002092  0.000035
  7  -1171.22242731  -0.0001298883  0.000121  0.000239  0.000895  0.000014
  8  -1171.22244734  -0.0000200237  0.000047  0.000038  0.000252  0.000004
  9  -1171.22244863  -0.0000012889  0.000009  0.000010  0.000038  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.665747419 Eh
New exchange energy                            =   -177.665859055 Eh
Exchange energy change after final integration =     -0.000111636 Eh
Total energy after final integration           =  -1171.222560285 Eh
Final COS-X integration done in                =    42.280 sec

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

Total Energy       :        -1171.22256028 Eh          -31870.58613 eV

Components:
Nuclear Repulsion  :         2966.21698225 Eh           80714.86755 eV
Electronic Energy  :        -4137.43954254 Eh         -112585.45369 eV
One Electron Energy:        -7485.33779709 Eh         -203686.39668 eV
Two Electron Energy:         3347.89825455 Eh           91100.94299 eV
Max COSX asymmetry :            0.00000940 Eh               0.00026 eV

Virial components:
Potential Energy   :        -2342.29831449 Eh          -63737.17747 eV
Kinetic Energy     :         1171.07575421 Eh           31866.59134 eV
Virial Ratio       :            2.00012536


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

  Last Energy change         ...   -2.2269e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.1094e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0143e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.3637e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.7197e-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     -11.224076      -305.4226 
   1   2.0000     -11.219129      -305.2880 
   2   2.0000     -11.214921      -305.1735 
   3   2.0000     -11.214526      -305.1628 
   4   2.0000     -11.213923      -305.1464 
   5   2.0000     -11.213707      -305.1405 
   6   2.0000     -11.210678      -305.0581 
   7   2.0000     -11.209784      -305.0337 
   8   2.0000     -11.209621      -305.0293 
   9   2.0000     -11.209317      -305.0210 
  10   2.0000     -11.209105      -305.0153 
  11   2.0000     -11.208531      -304.9996 
  12   2.0000     -11.208133      -304.9888 
  13   2.0000     -11.207959      -304.9841 
  14   2.0000     -11.206903      -304.9553 
  15   2.0000     -11.205926      -304.9288 
  16   2.0000     -11.205531      -304.9180 
  17   2.0000     -11.205316      -304.9121 
  18   2.0000     -11.204113      -304.8794 
  19   2.0000     -11.203287      -304.8569 
  20   2.0000     -11.202500      -304.8355 
  21   2.0000     -11.202442      -304.8339 
  22   2.0000     -11.202177      -304.8267 
  23   2.0000     -11.202016      -304.8224 
  24   2.0000     -11.201357      -304.8044 
  25   2.0000     -11.200843      -304.7904 
  26   2.0000     -11.200811      -304.7896 
  27   2.0000     -11.199221      -304.7463 
  28   2.0000     -11.198138      -304.7168 
  29   2.0000     -11.193176      -304.5818 
  30   2.0000      -1.128107       -30.6974 
  31   2.0000      -1.119581       -30.4654 
  32   2.0000      -1.108158       -30.1545 
  33   2.0000      -1.106614       -30.1125 
  34   2.0000      -1.103191       -30.0194 
  35   2.0000      -1.094469       -29.7820 
  36   2.0000      -0.970086       -26.3974 
  37   2.0000      -0.970067       -26.3969 
  38   2.0000      -0.967699       -26.3324 
  39   2.0000      -0.967150       -26.3175 
  40   2.0000      -0.964054       -26.2332 
  41   2.0000      -0.962286       -26.1851 
  42   2.0000      -0.960963       -26.1491 
  43   2.0000      -0.960078       -26.1250 
  44   2.0000      -0.953079       -25.9346 
  45   2.0000      -0.950746       -25.8711 
  46   2.0000      -0.949831       -25.8462 
  47   2.0000      -0.941484       -25.6191 
  48   2.0000      -0.781030       -21.2529 
  49   2.0000      -0.779008       -21.1979 
  50   2.0000      -0.773561       -21.0497 
  51   2.0000      -0.771881       -21.0040 
  52   2.0000      -0.771492       -20.9934 
  53   2.0000      -0.770297       -20.9608 
  54   2.0000      -0.769032       -20.9264 
  55   2.0000      -0.768667       -20.9165 
  56   2.0000      -0.766164       -20.8484 
  57   2.0000      -0.765626       -20.8337 
  58   2.0000      -0.756698       -20.5908 
  59   2.0000      -0.754596       -20.5336 
  60   2.0000      -0.666039       -18.1238 
  61   2.0000      -0.661611       -18.0033 
  62   2.0000      -0.658307       -17.9134 
  63   2.0000      -0.652168       -17.7464 
  64   2.0000      -0.650632       -17.7046 
  65   2.0000      -0.649307       -17.6685 
  66   2.0000      -0.645846       -17.5744 
  67   2.0000      -0.643965       -17.5232 
  68   2.0000      -0.640764       -17.4361 
  69   2.0000      -0.633149       -17.2288 
  70   2.0000      -0.631059       -17.1720 
  71   2.0000      -0.628189       -17.0939 
  72   2.0000      -0.584818       -15.9137 
  73   2.0000      -0.584440       -15.9034 
  74   2.0000      -0.580135       -15.7863 
  75   2.0000      -0.576409       -15.6849 
  76   2.0000      -0.574568       -15.6348 
  77   2.0000      -0.572442       -15.5769 
  78   2.0000      -0.571075       -15.5398 
  79   2.0000      -0.568924       -15.4812 
  80   2.0000      -0.567623       -15.4458 
  81   2.0000      -0.564135       -15.3509 
  82   2.0000      -0.557022       -15.1574 
  83   2.0000      -0.556400       -15.1404 
  84   2.0000      -0.495485       -13.4828 
  85   2.0000      -0.492020       -13.3885 
  86   2.0000      -0.489679       -13.3248 
  87   2.0000      -0.489413       -13.3176 
  88   2.0000      -0.486320       -13.2334 
  89   2.0000      -0.482592       -13.1320 
  90   2.0000      -0.480120       -13.0647 
  91   2.0000      -0.477713       -12.9992 
  92   2.0000      -0.475706       -12.9446 
  93   2.0000      -0.473497       -12.8845 
  94   2.0000      -0.471951       -12.8424 
  95   2.0000      -0.469120       -12.7654 
  96   2.0000      -0.466954       -12.7065 
  97   2.0000      -0.466274       -12.6880 
  98   2.0000      -0.464335       -12.6352 
  99   2.0000      -0.461683       -12.5630 
 100   2.0000      -0.459797       -12.5117 
 101   2.0000      -0.458488       -12.4761 
 102   2.0000      -0.457957       -12.4616 
 103   2.0000      -0.457065       -12.4374 
 104   2.0000      -0.455720       -12.4008 
 105   2.0000      -0.453140       -12.3306 
 106   2.0000      -0.451999       -12.2995 
 107   2.0000      -0.450906       -12.2698 
 108   2.0000      -0.447252       -12.1703 
 109   2.0000      -0.446629       -12.1534 
 110   2.0000      -0.445553       -12.1241 
 111   2.0000      -0.444092       -12.0844 
 112   2.0000      -0.441494       -12.0137 
 113   2.0000      -0.438149       -11.9226 
 114   2.0000      -0.436801       -11.8859 
 115   2.0000      -0.434938       -11.8353 
 116   2.0000      -0.433251       -11.7894 
 117   2.0000      -0.432007       -11.7555 
 118   2.0000      -0.426181       -11.5970 
 119   2.0000      -0.424264       -11.5448 
 120   0.0000       0.106674         2.9027 
 121   0.0000       0.118264         3.2181 
 122   0.0000       0.123672         3.3653 
 123   0.0000       0.131388         3.5753 
 124   0.0000       0.134518         3.6604 
 125   0.0000       0.143023         3.8919 
 126   0.0000       0.146607         3.9894 
 127   0.0000       0.148191         4.0325 
 128   0.0000       0.150396         4.0925 
 129   0.0000       0.156096         4.2476 
 130   0.0000       0.158322         4.3082 
 131   0.0000       0.161711         4.4004 
 132   0.0000       0.166609         4.5337 
 133   0.0000       0.169998         4.6259 
 134   0.0000       0.174735         4.7548 
 135   0.0000       0.176233         4.7956 
 136   0.0000       0.180135         4.9017 
 137   0.0000       0.183023         4.9803 
 138   0.0000       0.186873         5.0851 
 139   0.0000       0.189447         5.1551 
 140   0.0000       0.189846         5.1660 
 141   0.0000       0.193598         5.2681 
 142   0.0000       0.195667         5.3244 
 143   0.0000       0.198279         5.3954 
 144   0.0000       0.198405         5.3989 
 145   0.0000       0.201325         5.4783 
 146   0.0000       0.201821         5.4918 
 147   0.0000       0.207716         5.6522 
 148   0.0000       0.211898         5.7660 
 149   0.0000       0.213632         5.8132 
 150   0.0000       0.216910         5.9024 
 151   0.0000       0.220132         5.9901 
 152   0.0000       0.225132         6.1261 
 153   0.0000       0.228571         6.2197 
 154   0.0000       0.229039         6.2325 
 155   0.0000       0.232890         6.3373 
 156   0.0000       0.234791         6.3890 
 157   0.0000       0.240378         6.5410 
 158   0.0000       0.247188         6.7263 
 159   0.0000       0.248434         6.7602 
 160   0.0000       0.250380         6.8132 
 161   0.0000       0.255162         6.9433 
 162   0.0000       0.257793         7.0149 
 163   0.0000       0.258769         7.0415 
 164   0.0000       0.261379         7.1125 
 165   0.0000       0.264127         7.1873 
 166   0.0000       0.266997         7.2654 
 167   0.0000       0.267669         7.2836 
 168   0.0000       0.269839         7.3427 
 169   0.0000       0.272573         7.4171 
 170   0.0000       0.276411         7.5215 
 171   0.0000       0.278620         7.5816 
 172   0.0000       0.279728         7.6118 
 173   0.0000       0.281687         7.6651 
 174   0.0000       0.284169         7.7326 
 175   0.0000       0.287352         7.8192 
 176   0.0000       0.290707         7.9105 
 177   0.0000       0.292771         7.9667 
 178   0.0000       0.293950         7.9988 
 179   0.0000       0.296143         8.0585 
 180   0.0000       0.298613         8.1257 
 181   0.0000       0.299482         8.1493 
 182   0.0000       0.300622         8.1803 
 183   0.0000       0.301652         8.2084 
 184   0.0000       0.304767         8.2931 
 185   0.0000       0.307305         8.3622 
 186   0.0000       0.310907         8.4602 
 187   0.0000       0.314312         8.5529 
 188   0.0000       0.315263         8.5788 
 189   0.0000       0.317604         8.6424 
 190   0.0000       0.319566         8.6958 
 191   0.0000       0.324007         8.8167 
 192   0.0000       0.326951         8.8968 
 193   0.0000       0.330368         8.9898 
 194   0.0000       0.333068         9.0632 
 195   0.0000       0.335982         9.1425 
 196   0.0000       0.339682         9.2432 
 197   0.0000       0.341330         9.2881 
 198   0.0000       0.345086         9.3903 
 199   0.0000       0.347035         9.4433 
 200   0.0000       0.353892         9.6299 
 201   0.0000       0.355095         9.6626 
 202   0.0000       0.357133         9.7181 
 203   0.0000       0.361133         9.8269 
 204   0.0000       0.365015         9.9326 
 205   0.0000       0.367702        10.0057 
 206   0.0000       0.368073        10.0158 
 207   0.0000       0.370702        10.0873 
 208   0.0000       0.371300        10.1036 
 209   0.0000       0.374918        10.2020 
 210   0.0000       0.378297        10.2940 
 211   0.0000       0.382732        10.4147 
 212   0.0000       0.384931        10.4745 
 213   0.0000       0.392650        10.6845 
 214   0.0000       0.395838        10.7713 
 215   0.0000       0.398588        10.8461 
 216   0.0000       0.401817        10.9340 
 217   0.0000       0.404461        11.0060 
 218   0.0000       0.406963        11.0740 
 219   0.0000       0.411240        11.1904 
 220   0.0000       0.412163        11.2155 
 221   0.0000       0.414833        11.2882 
 222   0.0000       0.417547        11.3620 
 223   0.0000       0.423830        11.5330 
 224   0.0000       0.424631        11.5548 
 225   0.0000       0.428117        11.6496 
 226   0.0000       0.428784        11.6678 
 227   0.0000       0.432228        11.7615 
 228   0.0000       0.436925        11.8893 
 229   0.0000       0.438963        11.9448 
 230   0.0000       0.443914        12.0795 
 231   0.0000       0.448248        12.1974 
 232   0.0000       0.452675        12.3179 
 233   0.0000       0.456034        12.4093 
 234   0.0000       0.465016        12.6537 
 235   0.0000       0.469615        12.7789 
 236   0.0000       0.475696        12.9444 
 237   0.0000       0.479253        13.0411 
 238   0.0000       0.483416        13.1544 
 239   0.0000       0.485251        13.2044 
 240   0.0000       0.489688        13.3251 
 241   0.0000       0.494441        13.4544 
 242   0.0000       0.497824        13.5465 
 243   0.0000       0.500267        13.6130 
 244   0.0000       0.506858        13.7923 
 245   0.0000       0.508990        13.8503 
 246   0.0000       0.511609        13.9216 
 247   0.0000       0.512860        13.9556 
 248   0.0000       0.520987        14.1768 
 249   0.0000       0.523266        14.2388 
 250   0.0000       0.527722        14.3600 
 251   0.0000       0.530565        14.4374 
 252   0.0000       0.534453        14.5432 
 253   0.0000       0.537128        14.6160 
 254   0.0000       0.540574        14.7098 
 255   0.0000       0.541565        14.7367 
 256   0.0000       0.542111        14.7516 
 257   0.0000       0.545224        14.8363 
 258   0.0000       0.547372        14.8948 
 259   0.0000       0.550390        14.9769 
 260   0.0000       0.553179        15.0528 
 261   0.0000       0.556025        15.1302 
 262   0.0000       0.556901        15.1540 
 263   0.0000       0.558923        15.2091 
 264   0.0000       0.562201        15.2983 
 265   0.0000       0.565806        15.3964 
 266   0.0000       0.568810        15.4781 
 267   0.0000       0.571213        15.5435 
 268   0.0000       0.575546        15.6614 
 269   0.0000       0.576768        15.6947 
 270   0.0000       0.578055        15.7297 
 271   0.0000       0.580865        15.8061 
 272   0.0000       0.582679        15.8555 
 273   0.0000       0.585489        15.9320 
 274   0.0000       0.587704        15.9922 
 275   0.0000       0.589127        16.0310 
 276   0.0000       0.591629        16.0990 
 277   0.0000       0.593329        16.1453 
 278   0.0000       0.595335        16.1999 
 279   0.0000       0.596707        16.2372 
 280   0.0000       0.597981        16.2719 
 281   0.0000       0.599092        16.3021 
 282   0.0000       0.600155        16.3311 
 283   0.0000       0.601530        16.3685 
 284   0.0000       0.603325        16.4173 
 285   0.0000       0.606588        16.5061 
 286   0.0000       0.607302        16.5255 
 287   0.0000       0.609576        16.5874 
 288   0.0000       0.611463        16.6388 
 289   0.0000       0.614293        16.7158 
 290   0.0000       0.617037        16.7904 
 291   0.0000       0.618123        16.8200 
 292   0.0000       0.621037        16.8993 
 293   0.0000       0.623511        16.9666 
 294   0.0000       0.625232        17.0134 
 295   0.0000       0.626243        17.0409 
 296   0.0000       0.628107        17.0917 
 297   0.0000       0.630730        17.1630 
 298   0.0000       0.634097        17.2547 
 299   0.0000       0.635537        17.2938 
 300   0.0000       0.637895        17.3580 
 301   0.0000       0.639955        17.4141 
 302   0.0000       0.641639        17.4599 
 303   0.0000       0.644296        17.5322 
 304   0.0000       0.647937        17.6313 
 305   0.0000       0.649305        17.6685 
 306   0.0000       0.650277        17.6949 
 307   0.0000       0.653625        17.7860 
 308   0.0000       0.656201        17.8561 
 309   0.0000       0.658091        17.9076 
 310   0.0000       0.663104        18.0440 
 311   0.0000       0.667166        18.1545 
 312   0.0000       0.668598        18.1935 
 313   0.0000       0.669165        18.2089 
 314   0.0000       0.671375        18.2691 
 315   0.0000       0.672631        18.3032 
 316   0.0000       0.678051        18.4507 
 317   0.0000       0.679800        18.4983 
 318   0.0000       0.684978        18.6392 
 319   0.0000       0.687480        18.7073 
 320   0.0000       0.689281        18.7563 
 321   0.0000       0.691967        18.8294 
 322   0.0000       0.692931        18.8556 
 323   0.0000       0.695936        18.9374 
 324   0.0000       0.699816        19.0429 
 325   0.0000       0.700886        19.0721 
 326   0.0000       0.704294        19.1648 
 327   0.0000       0.706524        19.2255 
 328   0.0000       0.710231        19.3264 
 329   0.0000       0.712722        19.3942 
 330   0.0000       0.715228        19.4623 
 331   0.0000       0.715937        19.4816 
 332   0.0000       0.720376        19.6024 
 333   0.0000       0.723543        19.6886 
 334   0.0000       0.726569        19.7709 
 335   0.0000       0.728999        19.8371 
 336   0.0000       0.731494        19.9050 
 337   0.0000       0.732359        19.9285 
 338   0.0000       0.735391        20.0110 
 339   0.0000       0.737797        20.0765 
 340   0.0000       0.740616        20.1532 
 341   0.0000       0.743376        20.2283 
 342   0.0000       0.746865        20.3232 
 343   0.0000       0.748288        20.3619 
 344   0.0000       0.750952        20.4345 
 345   0.0000       0.756486        20.5850 
 346   0.0000       0.759148        20.6575 
 347   0.0000       0.764418        20.8009 
 348   0.0000       0.766350        20.8534 
 349   0.0000       0.766660        20.8619 
 350   0.0000       0.770256        20.9597 
 351   0.0000       0.771775        21.0011 
 352   0.0000       0.776449        21.1282 
 353   0.0000       0.780865        21.2484 
 354   0.0000       0.785856        21.3842 
 355   0.0000       0.798845        21.7377 
 356   0.0000       0.799090        21.7444 
 357   0.0000       0.810176        22.0460 
 358   0.0000       0.815620        22.1941 
 359   0.0000       0.819283        22.2938 
 360   0.0000       0.822735        22.3878 
 361   0.0000       0.827545        22.5186 
 362   0.0000       0.833563        22.6824 
 363   0.0000       0.835874        22.7453 
 364   0.0000       0.840438        22.8695 
 365   0.0000       0.847695        23.0670 
 366   0.0000       0.849027        23.1032 
 367   0.0000       0.855107        23.2686 
 368   0.0000       0.858464        23.3600 
 369   0.0000       0.859822        23.3969 
 370   0.0000       0.865920        23.5629 
 371   0.0000       0.869466        23.6594 
 372   0.0000       0.873542        23.7703 
 373   0.0000       0.876542        23.8519 
 374   0.0000       0.878836        23.9144 
 375   0.0000       0.883387        24.0382 
 376   0.0000       0.888726        24.1835 
 377   0.0000       0.897536        24.4232 
 378   0.0000       0.899869        24.4867 
 379   0.0000       0.904445        24.6112 
 380   0.0000       0.913855        24.8673 
 381   0.0000       0.917098        24.9555 
 382   0.0000       0.923934        25.1415 
 383   0.0000       0.928162        25.2566 
 384   0.0000       0.930994        25.3336 
 385   0.0000       0.941963        25.6321 
 386   0.0000       0.944217        25.6934 
 387   0.0000       0.955616        26.0036 
 388   0.0000       0.957858        26.0646 
 389   0.0000       0.966081        26.2884 
 390   0.0000       0.968627        26.3577 
 391   0.0000       0.977976        26.6121 
 392   0.0000       0.981890        26.7186 
 393   0.0000       0.997103        27.1325 
 394   0.0000       1.018118        27.7044 
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 1025   0.0000       3.843981       104.6000 
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 1047   0.0000       3.954845       107.6168 
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 1053   0.0000       4.002986       108.9268 
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 1064   0.0000       4.064373       110.5972 
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 1066   0.0000       4.084627       111.1483 
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 1079   0.0000       4.173785       113.5745 
 1080   0.0000       4.179695       113.7353 
 1081   0.0000       4.184310       113.8609 
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 1083   0.0000       4.190948       114.0415 
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 1085   0.0000       4.197421       114.2176 
 1086   0.0000       4.203351       114.3790 
 1087   0.0000       4.206184       114.4561 
 1088   0.0000       4.206961       114.4772 
 1089   0.0000       4.211470       114.5999 
 1090   0.0000       4.214210       114.6745 
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 1098   0.0000       4.262354       115.9846 
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 1126   0.0000       4.396775       119.6423 
 1127   0.0000       4.400324       119.7389 
 1128   0.0000       4.402273       119.7919 
 1129   0.0000       4.403073       119.8137 
 1130   0.0000       4.411021       120.0300 
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 1133   0.0000       4.425389       120.4209 
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 1135   0.0000       4.456982       121.2806 
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 1138   0.0000       4.469516       121.6217 
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 1147   0.0000       4.533548       123.3641 
 1148   0.0000       4.542423       123.6056 
 1149   0.0000       4.543617       123.6381 
 1150   0.0000       4.550499       123.8254 
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 1153   0.0000       4.568691       124.3204 
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 1157   0.0000       4.581837       124.6781 
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 1160   0.0000       4.605722       125.3281 
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 1164   0.0000       4.627080       125.9092 
 1165   0.0000       4.633994       126.0974 
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 1180   0.0000       4.739291       128.9627 
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 1187   0.0000       4.781568       130.1131 
 1188   0.0000       4.783300       130.1602 
 1189   0.0000       4.796182       130.5107 
 1190   0.0000       4.798732       130.5801 
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 1195   0.0000       4.851683       132.0210 
 1196   0.0000       4.854151       132.0882 
 1197   0.0000       4.866457       132.4230 
 1198   0.0000       4.870175       132.5242 
 1199   0.0000       4.875999       132.6827 
 1200   0.0000       4.892710       133.1374 
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 1202   0.0000       4.903450       133.4297 
 1203   0.0000       4.909991       133.6076 
 1204   0.0000       4.922980       133.9611 
 1205   0.0000       4.932255       134.2135 
 1206   0.0000       4.996230       135.9543 
 1207   0.0000       5.005313       136.2015 
 1208   0.0000       5.012153       136.3876 
 1209   0.0000       5.037113       137.0668 
 1210   0.0000       5.045722       137.3011 
 1211   0.0000       5.049082       137.3925 
 1212   0.0000       5.078618       138.1962 
 1213   0.0000       5.088942       138.4771 
 1214   0.0000       5.092788       138.5818 
 1215   0.0000       5.095841       138.6649 
 1216   0.0000       5.098396       138.7344 
 1217   0.0000       5.103320       138.8684 
 1218   0.0000       5.117636       139.2580 
 1219   0.0000       5.121126       139.3529 
 1220   0.0000       5.165620       140.5637 
 1221   0.0000       5.172752       140.7577 
 1222   0.0000       5.190256       141.2340 
 1223   0.0000       5.194311       141.3444 
 1224   0.0000       5.205444       141.6473 
 1225   0.0000       5.218286       141.9968 
 1226   0.0000       5.227264       142.2411 
 1227   0.0000       5.231467       142.3555 
 1228   0.0000       5.243291       142.6772 
 1229   0.0000       5.245346       142.7331 
 1230   0.0000       5.248217       142.8112 
 1231   0.0000       5.255346       143.0052 
 1232   0.0000       5.265873       143.2917 
 1233   0.0000       5.267901       143.3469 
 1234   0.0000       5.271639       143.4486 
 1235   0.0000       5.280711       143.6954 
 1236   0.0000       5.285291       143.8201 
 1237   0.0000       5.289626       143.9380 
 1238   0.0000       5.298645       144.1835 
 1239   0.0000       5.301834       144.2702 
 1240   0.0000       5.308314       144.4466 
 1241   0.0000       5.312885       144.5709 
 1242   0.0000       5.319482       144.7505 
 1243   0.0000       5.340218       145.3147 
 1244   0.0000       5.342581       145.3790 
 1245   0.0000       5.351036       145.6091 
 1246   0.0000       5.353139       145.6663 
 1247   0.0000       5.356081       145.7464 
 1248   0.0000       5.364080       145.9641 
 1249   0.0000       5.386840       146.5834 
 1250   0.0000       5.394754       146.7987 
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 1253   0.0000       5.419445       147.4706 
 1254   0.0000       5.428970       147.7298 
 1255   0.0000       5.432978       147.8388 
 1256   0.0000       5.434151       147.8708 
 1257   0.0000       5.439513       148.0167 
 1258   0.0000       5.457335       148.5016 
 1259   0.0000       5.476936       149.0350 
 1260   0.0000      23.296086       633.9187 
 1261   0.0000      23.336602       635.0212 
 1262   0.0000      23.339152       635.0906 
 1263   0.0000      23.355648       635.5395 
 1264   0.0000      23.386060       636.3670 
 1265   0.0000      23.447970       638.0517 
 1266   0.0000      23.532777       640.3594 
 1267   0.0000      23.554540       640.9516 
 1268   0.0000      23.580758       641.6651 
 1269   0.0000      23.596920       642.1048 
 1270   0.0000      23.603207       642.2759 
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 1273   0.0000      23.637737       643.2155 
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 1276   0.0000      23.664349       643.9397 
 1277   0.0000      23.686954       644.5548 
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 1280   0.0000      23.707044       645.1015 
 1281   0.0000      23.723171       645.5403 
 1282   0.0000      23.733758       645.8284 
 1283   0.0000      23.736813       645.9115 
 1284   0.0000      23.746398       646.1723 
 1285   0.0000      23.767514       646.7469 
 1286   0.0000      23.778907       647.0569 
 1287   0.0000      23.797265       647.5565 
 1288   0.0000      23.800917       647.6559 
 1289   0.0000      23.826143       648.3423 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.149646
   1 C :   -0.153614
   2 C :   -0.180095
   3 C :   -0.085770
   4 C :   -0.187837
   5 H :    0.083925
   6 H :    0.082855
   7 H :    0.083314
   8 H :    0.081536
   9 H :    0.077640
  10 H :    0.090698
  11 H :    0.079789
  12 H :    0.047156
  13 H :    0.056669
  14 H :    0.064404
  15 C :   -0.159641
  16 C :   -0.165236
  17 C :   -0.198894
  18 C :   -0.212407
  19 C :   -0.138779
  20 H :    0.082591
  21 H :    0.087060
  22 H :    0.093410
  23 H :    0.079373
  24 H :    0.088453
  25 H :    0.102885
  26 H :    0.096344
  27 H :    0.086608
  28 H :    0.081283
  29 H :    0.091712
  30 C :   -0.143686
  31 C :   -0.189995
  32 C :   -0.179901
  33 C :   -0.158297
  34 C :   -0.176994
  35 H :    0.091370
  36 H :    0.078060
  37 H :    0.070184
  38 H :    0.098366
  39 H :    0.090116
  40 H :    0.082428
  41 H :    0.085568
  42 H :    0.085860
  43 H :    0.084781
  44 H :    0.084531
  45 C :   -0.132741
  46 C :   -0.144241
  47 C :   -0.142365
  48 C :   -0.202306
  49 C :   -0.174771
  50 H :    0.074309
  51 H :    0.083098
  52 H :    0.086632
  53 H :    0.065091
  54 H :    0.081932
  55 H :    0.079159
  56 H :    0.070869
  57 H :    0.097416
  58 H :    0.083249
  59 H :    0.076026
  60 C :   -0.196528
  61 C :   -0.087501
  62 C :   -0.168501
  63 C :   -0.166159
  64 C :   -0.150248
  65 H :    0.066224
  66 H :    0.084580
  67 H :    0.062591
  68 H :    0.081743
  69 H :    0.074252
  70 H :    0.082951
  71 H :    0.076047
  72 H :    0.073028
  73 H :    0.081615
  74 H :    0.085596
  75 C :   -0.193579
  76 C :   -0.122583
  77 C :   -0.165390
  78 C :   -0.140919
  79 C :   -0.145367
  80 H :    0.091429
  81 H :    0.080934
  82 H :    0.075189
  83 H :    0.082632
  84 H :    0.084628
  85 H :    0.077752
  86 H :    0.057703
  87 H :    0.071569
  88 H :    0.049465
  89 H :    0.087312
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.236071
   1 C :   -0.235642
   2 C :   -0.232221
   3 C :   -0.239630
   4 C :   -0.234624
   5 H :    0.115488
   6 H :    0.116133
   7 H :    0.120162
   8 H :    0.119984
   9 H :    0.127995
  10 H :    0.119547
  11 H :    0.126070
  12 H :    0.107805
  13 H :    0.128148
  14 H :    0.105521
  15 C :   -0.238213
  16 C :   -0.242135
  17 C :   -0.269821
  18 C :   -0.240171
  19 C :   -0.222026
  20 H :    0.120422
  21 H :    0.121712
  22 H :    0.126895
  23 H :    0.123928
  24 H :    0.125079
  25 H :    0.125240
  26 H :    0.120460
  27 H :    0.119854
  28 H :    0.112699
  29 H :    0.108424
  30 C :   -0.246131
  31 C :   -0.226947
  32 C :   -0.244421
  33 C :   -0.245364
  34 C :   -0.223397
  35 H :    0.112999
  36 H :    0.120582
  37 H :    0.115198
  38 H :    0.116414
  39 H :    0.122796
  40 H :    0.124327
  41 H :    0.113203
  42 H :    0.124848
  43 H :    0.114216
  44 H :    0.113975
  45 C :   -0.239147
  46 C :   -0.242896
  47 C :   -0.237614
  48 C :   -0.255429
  49 C :   -0.245525
  50 H :    0.115314
  51 H :    0.120574
  52 H :    0.116259
  53 H :    0.129603
  54 H :    0.118887
  55 H :    0.122408
  56 H :    0.122877
  57 H :    0.120730
  58 H :    0.124593
  59 H :    0.126786
  60 C :   -0.264540
  61 C :   -0.269191
  62 C :   -0.253483
  63 C :   -0.243803
  64 C :   -0.233155
  65 H :    0.127328
  66 H :    0.123730
  67 H :    0.130473
  68 H :    0.133074
  69 H :    0.132573
  70 H :    0.127725
  71 H :    0.120790
  72 H :    0.124306
  73 H :    0.119598
  74 H :    0.126093
  75 C :   -0.227596
  76 C :   -0.238426
  77 C :   -0.248324
  78 C :   -0.245018
  79 C :   -0.249447
  80 H :    0.116594
  81 H :    0.121306
  82 H :    0.122169
  83 H :    0.118975
  84 H :    0.120606
  85 H :    0.122577
  86 H :    0.137127
  87 H :    0.122903
  88 H :    0.120529
  89 H :    0.113775

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.769058  s :     2.769058
      pz      :     1.013643  p :     3.028758
      px      :     1.022450
      py      :     0.992665
      dz2     :     0.092905  d :     0.398314
      dxz     :     0.079147
      dyz     :     0.066357
      dx2y2   :     0.058880
      dxy     :     0.101024
      f0      :     0.004916  f :     0.039941
      f+1     :     0.006404
      f-1     :     0.006859
      f+2     :     0.006319
      f-2     :     0.004347
      f+3     :     0.004305
      f-3     :     0.006792
  1 C s       :     2.777135  s :     2.777135
      pz      :     1.013199  p :     3.029623
      px      :     1.015509
      py      :     1.000915
      dz2     :     0.074905  d :     0.388179
      dxz     :     0.065592
      dyz     :     0.102926
      dx2y2   :     0.085380
      dxy     :     0.059376
      f0      :     0.007322  f :     0.040705
      f+1     :     0.004253
      f-1     :     0.006707
      f+2     :     0.004907
      f-2     :     0.007610
      f+3     :     0.005693
      f-3     :     0.004214
  2 C s       :     2.786595  s :     2.786595
      pz      :     1.006472  p :     3.016794
      px      :     1.010942
      py      :     0.999380
      dz2     :     0.071129  d :     0.389654
      dxz     :     0.069503
      dyz     :     0.084124
      dx2y2   :     0.082483
      dxy     :     0.082416
      f0      :     0.003192  f :     0.039178
      f+1     :     0.005151
      f-1     :     0.007618
      f+2     :     0.006114
      f-2     :     0.005285
      f+3     :     0.004825
      f-3     :     0.006994
  3 C s       :     2.764098  s :     2.764098
      pz      :     1.009730  p :     3.038371
      px      :     1.019171
      py      :     1.009470
      dz2     :     0.066518  d :     0.396083
      dxz     :     0.088232
      dyz     :     0.101139
      dx2y2   :     0.046468
      dxy     :     0.093727
      f0      :     0.007580  f :     0.041077
      f+1     :     0.003806
      f-1     :     0.006423
      f+2     :     0.007867
      f-2     :     0.005819
      f+3     :     0.004989
      f-3     :     0.004592
  4 C s       :     2.774784  s :     2.774784
      pz      :     1.026499  p :     3.029584
      px      :     0.998770
      py      :     1.004315
      dz2     :     0.087009  d :     0.390775
      dxz     :     0.040389
      dyz     :     0.093527
      dx2y2   :     0.102538
      dxy     :     0.067312
      f0      :     0.004308  f :     0.039482
      f+1     :     0.004489
      f-1     :     0.006822
      f+2     :     0.006057
      f-2     :     0.005534
      f+3     :     0.006519
      f-3     :     0.005752
  5 H s       :     0.821533  s :     0.821533
      pz      :     0.028524  p :     0.062979
      px      :     0.019761
      py      :     0.014694
  6 H s       :     0.821658  s :     0.821658
      pz      :     0.014033  p :     0.062209
      px      :     0.024483
      py      :     0.023693
  7 H s       :     0.821202  s :     0.821202
      pz      :     0.020167  p :     0.058636
      px      :     0.015932
      py      :     0.022537
  8 H s       :     0.820682  s :     0.820682
      pz      :     0.013497  p :     0.059333
      px      :     0.032580
      py      :     0.013257
  9 H s       :     0.816453  s :     0.816453
      pz      :     0.024887  p :     0.055553
      px      :     0.017933
      py      :     0.012733
 10 H s       :     0.824087  s :     0.824087
      pz      :     0.012737  p :     0.056366
      px      :     0.029207
      py      :     0.014422
 11 H s       :     0.815271  s :     0.815271
      pz      :     0.020251  p :     0.058658
      px      :     0.023256
      py      :     0.015151
 12 H s       :     0.824146  s :     0.824146
      pz      :     0.019208  p :     0.068050
      px      :     0.021953
      py      :     0.026889
 13 H s       :     0.821735  s :     0.821735
      pz      :     0.011384  p :     0.050117
      px      :     0.027955
      py      :     0.010778
 14 H s       :     0.824002  s :     0.824002
      pz      :     0.033250  p :     0.070477
      px      :     0.017038
      py      :     0.020189
 15 C s       :     2.781323  s :     2.781323
      pz      :     1.003918  p :     3.022501
      px      :     1.016070
      py      :     1.002513
      dz2     :     0.087194  d :     0.395460
      dxz     :     0.073718
      dyz     :     0.085619
      dx2y2   :     0.055857
      dxy     :     0.093071
      f0      :     0.005878  f :     0.038929
      f+1     :     0.004539
      f-1     :     0.007875
      f+2     :     0.006089
      f-2     :     0.004603
      f+3     :     0.003736
      f-3     :     0.006209
 16 C s       :     2.784526  s :     2.784526
      pz      :     1.006590  p :     3.021163
      px      :     1.010517
      py      :     1.004056
      dz2     :     0.064578  d :     0.396946
      dxz     :     0.099395
      dyz     :     0.090649
      dx2y2   :     0.071149
      dxy     :     0.071175
      f0      :     0.009455  f :     0.039500
      f+1     :     0.003272
      f-1     :     0.006505
      f+2     :     0.006930
      f-2     :     0.004083
      f+3     :     0.004628
      f-3     :     0.004627
 17 C s       :     2.772155  s :     2.772155
      pz      :     1.020123  p :     3.034227
      px      :     1.008886
      py      :     1.005218
      dz2     :     0.114829  d :     0.420526
      dxz     :     0.092482
      dyz     :     0.071239
      dx2y2   :     0.110817
      dxy     :     0.031159
      f0      :     0.007509  f :     0.042914
      f+1     :     0.007364
      f-1     :     0.007695
      f+2     :     0.005736
      f-2     :     0.007454
      f+3     :     0.003894
      f-3     :     0.003261
 18 C s       :     2.774994  s :     2.774994
      pz      :     1.008012  p :     3.032989
      px      :     1.022484
      py      :     1.002493
      dz2     :     0.082416  d :     0.392018
      dxz     :     0.085411
      dyz     :     0.070563
      dx2y2   :     0.064679
      dxy     :     0.088948
      f0      :     0.005062  f :     0.040170
      f+1     :     0.006991
      f-1     :     0.005571
      f+2     :     0.007577
      f-2     :     0.004742
      f+3     :     0.003836
      f-3     :     0.006391
 19 C s       :     2.763696  s :     2.763696
      pz      :     1.005400  p :     3.039909
      px      :     1.031882
      py      :     1.002628
      dz2     :     0.074043  d :     0.380512
      dxz     :     0.063726
      dyz     :     0.112782
      dx2y2   :     0.091488
      dxy     :     0.038473
      f0      :     0.007092  f :     0.037909
      f+1     :     0.005609
      f-1     :     0.006162
      f+2     :     0.005197
      f-2     :     0.005063
      f+3     :     0.005172
      f-3     :     0.003614
 20 H s       :     0.823463  s :     0.823463
      pz      :     0.011112  p :     0.056115
      px      :     0.027009
      py      :     0.017994
 21 H s       :     0.821051  s :     0.821051
      pz      :     0.024463  p :     0.057237
      px      :     0.018108
      py      :     0.014666
 22 H s       :     0.817800  s :     0.817800
      pz      :     0.015575  p :     0.055306
      px      :     0.022645
      py      :     0.017086
 23 H s       :     0.819806  s :     0.819806
      pz      :     0.017363  p :     0.056266
      px      :     0.026954
      py      :     0.011949
 24 H s       :     0.816673  s :     0.816673
      pz      :     0.013071  p :     0.058248
      px      :     0.012221
      py      :     0.032957
 25 H s       :     0.820399  s :     0.820399
      pz      :     0.012418  p :     0.054361
      px      :     0.030360
      py      :     0.011583
 26 H s       :     0.822200  s :     0.822200
      pz      :     0.013725  p :     0.057340
      px      :     0.024289
      py      :     0.019325
 27 H s       :     0.820265  s :     0.820265
      pz      :     0.026775  p :     0.059881
      px      :     0.019105
      py      :     0.014001
 28 H s       :     0.816738  s :     0.816738
      pz      :     0.019204  p :     0.070563
      px      :     0.034650
      py      :     0.016710
 29 H s       :     0.826029  s :     0.826029
      pz      :     0.022547  p :     0.065547
      px      :     0.015493
      py      :     0.027507
 30 C s       :     2.779627  s :     2.779627
      pz      :     1.023174  p :     3.038824
      px      :     1.013991
      py      :     1.001659
      dz2     :     0.090382  d :     0.388641
      dxz     :     0.081644
      dyz     :     0.050143
      dx2y2   :     0.062029
      dxy     :     0.104443
      f0      :     0.004543  f :     0.039039
      f+1     :     0.006456
      f-1     :     0.004469
      f+2     :     0.005365
      f-2     :     0.006351
      f+3     :     0.005519
      f-3     :     0.006335
 31 C s       :     2.808776  s :     2.808776
      pz      :     1.016632  p :     3.028278
      px      :     1.008494
      py      :     1.003151
      dz2     :     0.065535  d :     0.356207
      dxz     :     0.057471
      dyz     :     0.071491
      dx2y2   :     0.085602
      dxy     :     0.076107
      f0      :     0.003706  f :     0.033686
      f+1     :     0.002830
      f-1     :     0.005057
      f+2     :     0.004414
      f-2     :     0.005274
      f+3     :     0.005384
      f-3     :     0.007021
 32 C s       :     2.788246  s :     2.788246
      pz      :     1.006539  p :     3.023534
      px      :     1.018096
      py      :     0.998899
      dz2     :     0.044686  d :     0.393300
      dxz     :     0.085070
      dyz     :     0.106045
      dx2y2   :     0.069958
      dxy     :     0.087541
      f0      :     0.003693  f :     0.039342
      f+1     :     0.007348
      f-1     :     0.005200
      f+2     :     0.004306
      f-2     :     0.005413
      f+3     :     0.008310
      f-3     :     0.005072
 33 C s       :     2.764811  s :     2.764811
      pz      :     1.024683  p :     3.041163
      px      :     1.027820
      py      :     0.988660
      dz2     :     0.102061  d :     0.398427
      dxz     :     0.043765
      dyz     :     0.060705
      dx2y2   :     0.093803
      dxy     :     0.098093
      f0      :     0.005591  f :     0.040963
      f+1     :     0.002832
      f-1     :     0.003924
      f+2     :     0.007468
      f-2     :     0.007417
      f+3     :     0.006591
      f-3     :     0.007140
 34 C s       :     2.787516  s :     2.787516
      pz      :     1.017379  p :     3.031033
      px      :     1.026904
      py      :     0.986751
      dz2     :     0.065725  d :     0.368188
      dxz     :     0.063192
      dyz     :     0.098637
      dx2y2   :     0.072030
      dxy     :     0.068604
      f0      :     0.005497  f :     0.036660
      f+1     :     0.004318
      f-1     :     0.006073
      f+2     :     0.005008
      f-2     :     0.005174
      f+3     :     0.004517
      f-3     :     0.006074
 35 H s       :     0.823980  s :     0.823980
      pz      :     0.030693  p :     0.063021
      px      :     0.018280
      py      :     0.014048
 36 H s       :     0.820138  s :     0.820138
      pz      :     0.013641  p :     0.059280
      px      :     0.021944
      py      :     0.023695
 37 H s       :     0.828832  s :     0.828832
      pz      :     0.015021  p :     0.055970
      px      :     0.028559
      py      :     0.012390
 38 H s       :     0.827223  s :     0.827223
      pz      :     0.030574  p :     0.056363
      px      :     0.012276
      py      :     0.013513
 39 H s       :     0.821460  s :     0.821460
      pz      :     0.022666  p :     0.055744
      px      :     0.017009
      py      :     0.016069
 40 H s       :     0.820715  s :     0.820715
      pz      :     0.019828  p :     0.054958
      px      :     0.013847
      py      :     0.021282
 41 H s       :     0.819602  s :     0.819602
      pz      :     0.036442  p :     0.067195
      px      :     0.015094
      py      :     0.015660
 42 H s       :     0.813668  s :     0.813668
      pz      :     0.016025  p :     0.061484
      px      :     0.027447
      py      :     0.018012
 43 H s       :     0.826494  s :     0.826494
      pz      :     0.024959  p :     0.059290
      px      :     0.013884
      py      :     0.020447
 44 H s       :     0.822995  s :     0.822995
      pz      :     0.018110  p :     0.063030
      px      :     0.028914
      py      :     0.016006
 45 C s       :     2.753844  s :     2.753844
      pz      :     1.013506  p :     3.029150
      px      :     1.012822
      py      :     1.002822
      dz2     :     0.087410  d :     0.411991
      dxz     :     0.078501
      dyz     :     0.080885
      dx2y2   :     0.057301
      dxy     :     0.107895
      f0      :     0.005371  f :     0.044163
      f+1     :     0.005456
      f-1     :     0.008136
      f+2     :     0.006563
      f-2     :     0.005546
      f+3     :     0.004634
      f-3     :     0.008457
 46 C s       :     2.762229  s :     2.762229
      pz      :     0.995970  p :     3.015054
      px      :     1.009531
      py      :     1.009552
      dz2     :     0.100768  d :     0.421465
      dxz     :     0.038412
      dyz     :     0.071275
      dx2y2   :     0.117829
      dxy     :     0.093182
      f0      :     0.006566  f :     0.044148
      f+1     :     0.003320
      f-1     :     0.004315
      f+2     :     0.006579
      f-2     :     0.007199
      f+3     :     0.008482
      f-3     :     0.007687
 47 C s       :     2.763142  s :     2.763142
      pz      :     1.008379  p :     3.022408
      px      :     1.015882
      py      :     0.998147
      dz2     :     0.073225  d :     0.409335
      dxz     :     0.094238
      dyz     :     0.086367
      dx2y2   :     0.068654
      dxy     :     0.086852
      f0      :     0.006323  f :     0.042728
      f+1     :     0.006097
      f-1     :     0.006395
      f+2     :     0.005885
      f-2     :     0.005751
      f+3     :     0.007334
      f-3     :     0.004943
 48 C s       :     2.762099  s :     2.762099
      pz      :     1.007885  p :     3.031508
      px      :     1.011203
      py      :     1.012420
      dz2     :     0.095715  d :     0.418298
      dxz     :     0.048917
      dyz     :     0.093661
      dx2y2   :     0.104107
      dxy     :     0.075897
      f0      :     0.004851  f :     0.043524
      f+1     :     0.006197
      f-1     :     0.006450
      f+2     :     0.006304
      f-2     :     0.006615
      f+3     :     0.008455
      f-3     :     0.004652
 49 C s       :     2.769369  s :     2.769369
      pz      :     1.008499  p :     3.017074
      px      :     1.002339
      py      :     1.006236
      dz2     :     0.084693  d :     0.415745
      dxz     :     0.069645
      dyz     :     0.089381
      dx2y2   :     0.066955
      dxy     :     0.105071
      f0      :     0.005651  f :     0.043336
      f+1     :     0.005549
      f-1     :     0.006759
      f+2     :     0.007294
      f-2     :     0.005444
      f+3     :     0.004459
      f-3     :     0.008180
 50 H s       :     0.818356  s :     0.818356
      pz      :     0.027615  p :     0.066330
      px      :     0.021124
      py      :     0.017591
 51 H s       :     0.819821  s :     0.819821
      pz      :     0.012925  p :     0.059605
      px      :     0.026165
      py      :     0.020515
 52 H s       :     0.822015  s :     0.822015
      pz      :     0.015379  p :     0.061726
      px      :     0.032966
      py      :     0.013381
 53 H s       :     0.815751  s :     0.815751
      pz      :     0.030933  p :     0.054646
      px      :     0.011511
      py      :     0.012202
 54 H s       :     0.819361  s :     0.819361
      pz      :     0.017112  p :     0.061753
      px      :     0.017515
      py      :     0.027125
 55 H s       :     0.820674  s :     0.820674
      pz      :     0.023837  p :     0.056918
      px      :     0.018850
      py      :     0.014231
 56 H s       :     0.817444  s :     0.817444
      pz      :     0.028355  p :     0.059679
      px      :     0.016499
      py      :     0.014825
 57 H s       :     0.820897  s :     0.820897
      pz      :     0.013034  p :     0.058372
      px      :     0.033286
      py      :     0.012052
 58 H s       :     0.819029  s :     0.819029
      pz      :     0.025600  p :     0.056378
      px      :     0.016845
      py      :     0.013933
 59 H s       :     0.819237  s :     0.819237
      pz      :     0.011445  p :     0.053977
      px      :     0.026306
      py      :     0.016226
 60 C s       :     2.759267  s :     2.759267
      pz      :     0.993869  p :     3.009724
      px      :     1.021713
      py      :     0.994142
      dz2     :     0.088382  d :     0.448320
      dxz     :     0.071080
      dyz     :     0.061261
      dx2y2   :     0.118958
      dxy     :     0.108639
      f0      :     0.007144  f :     0.047228
      f+1     :     0.004122
      f-1     :     0.002308
      f+2     :     0.007794
      f-2     :     0.006612
      f+3     :     0.007891
      f-3     :     0.011358
 61 C s       :     2.740674  s :     2.740674
      pz      :     1.002083  p :     3.017545
      px      :     1.013549
      py      :     1.001913
      dz2     :     0.088213  d :     0.459202
      dxz     :     0.105446
      dyz     :     0.079505
      dx2y2   :     0.078886
      dxy     :     0.107151
      f0      :     0.006986  f :     0.051770
      f+1     :     0.007924
      f-1     :     0.005988
      f+2     :     0.006971
      f-2     :     0.007776
      f+3     :     0.009165
      f-3     :     0.006960
 62 C s       :     2.758473  s :     2.758473
      pz      :     1.008568  p :     3.020673
      px      :     0.996677
      py      :     1.015428
      dz2     :     0.111972  d :     0.427125
      dxz     :     0.069376
      dyz     :     0.070860
      dx2y2   :     0.064334
      dxy     :     0.110584
      f0      :     0.006974  f :     0.047211
      f+1     :     0.005990
      f-1     :     0.006777
      f+2     :     0.006553
      f-2     :     0.007090
      f+3     :     0.008404
      f-3     :     0.005424
 63 C s       :     2.774920  s :     2.774920
      pz      :     1.005055  p :     3.018085
      px      :     1.006602
      py      :     1.006428
      dz2     :     0.083564  d :     0.408567
      dxz     :     0.108206
      dyz     :     0.037007
      dx2y2   :     0.112580
      dxy     :     0.067209
      f0      :     0.004469  f :     0.042231
      f+1     :     0.006713
      f-1     :     0.004279
      f+2     :     0.006435
      f-2     :     0.007332
      f+3     :     0.005556
      f-3     :     0.007447
 64 C s       :     2.774049  s :     2.774049
      pz      :     1.006444  p :     3.021369
      px      :     1.005039
      py      :     1.009886
      dz2     :     0.072432  d :     0.395469
      dxz     :     0.063298
      dyz     :     0.103127
      dx2y2   :     0.083151
      dxy     :     0.073460
      f0      :     0.005117  f :     0.042267
      f+1     :     0.005261
      f-1     :     0.006610
      f+2     :     0.005711
      f-2     :     0.005749
      f+3     :     0.005556
      f-3     :     0.008264
 65 H s       :     0.818379  s :     0.818379
      pz      :     0.030703  p :     0.054293
      px      :     0.011906
      py      :     0.011684
 66 H s       :     0.820366  s :     0.820366
      pz      :     0.015345  p :     0.055905
      px      :     0.011957
      py      :     0.028602
 67 H s       :     0.807283  s :     0.807283
      pz      :     0.015999  p :     0.062244
      px      :     0.017055
      py      :     0.029191
 68 H s       :     0.812672  s :     0.812672
      pz      :     0.024224  p :     0.054255
      px      :     0.015542
      py      :     0.014489
 69 H s       :     0.812681  s :     0.812681
      pz      :     0.029538  p :     0.054747
      px      :     0.011668
      py      :     0.013541
 70 H s       :     0.815327  s :     0.815327
      pz      :     0.013179  p :     0.056948
      px      :     0.021768
      py      :     0.022001
 71 H s       :     0.823472  s :     0.823472
      pz      :     0.027879  p :     0.055738
      px      :     0.015601
      py      :     0.012258
 72 H s       :     0.818257  s :     0.818257
      pz      :     0.012965  p :     0.057437
      px      :     0.012126
      py      :     0.032346
 73 H s       :     0.818972  s :     0.818972
      pz      :     0.015913  p :     0.061429
      px      :     0.028693
      py      :     0.016823
 74 H s       :     0.818905  s :     0.818905
      pz      :     0.025102  p :     0.055002
      px      :     0.010989
      py      :     0.018912
 75 C s       :     2.773936  s :     2.773936
      pz      :     1.005823  p :     3.029131
      px      :     1.018114
      py      :     1.005194
      dz2     :     0.085800  d :     0.384229
      dxz     :     0.062625
      dyz     :     0.097292
      dx2y2   :     0.086295
      dxy     :     0.052217
      f0      :     0.006130  f :     0.040299
      f+1     :     0.005978
      f-1     :     0.006904
      f+2     :     0.004828
      f-2     :     0.008863
      f+3     :     0.004975
      f-3     :     0.002620
 76 C s       :     2.762699  s :     2.762699
      pz      :     0.997405  p :     3.025442
      px      :     1.018460
      py      :     1.009577
      dz2     :     0.082063  d :     0.408111
      dxz     :     0.095610
      dyz     :     0.078966
      dx2y2   :     0.060485
      dxy     :     0.090987
      f0      :     0.007196  f :     0.042174
      f+1     :     0.005140
      f-1     :     0.006967
      f+2     :     0.006915
      f-2     :     0.004153
      f+3     :     0.004256
      f-3     :     0.007548
 77 C s       :     2.768454  s :     2.768454
      pz      :     1.000992  p :     3.023214
      px      :     1.013335
      py      :     1.008886
      dz2     :     0.091589  d :     0.414423
      dxz     :     0.039950
      dyz     :     0.109575
      dx2y2   :     0.106711
      dxy     :     0.066599
      f0      :     0.005627  f :     0.042233
      f+1     :     0.006015
      f-1     :     0.006559
      f+2     :     0.004116
      f-2     :     0.007707
      f+3     :     0.005470
      f-3     :     0.006739
 78 C s       :     2.786606  s :     2.786606
      pz      :     1.011763  p :     3.022917
      px      :     1.018583
      py      :     0.992570
      dz2     :     0.082147  d :     0.396228
      dxz     :     0.065459
      dyz     :     0.102756
      dx2y2   :     0.032709
      dxy     :     0.113157
      f0      :     0.007815  f :     0.039267
      f+1     :     0.003183
      f-1     :     0.007244
      f+2     :     0.007583
      f-2     :     0.005474
      f+3     :     0.003368
      f-3     :     0.004601
 79 C s       :     2.767342  s :     2.767342
      pz      :     1.002192  p :     3.029923
      px      :     1.019637
      py      :     1.008094
      dz2     :     0.054842  d :     0.411549
      dxz     :     0.110370
      dyz     :     0.095736
      dx2y2   :     0.079672
      dxy     :     0.070929
      f0      :     0.005576  f :     0.040633
      f+1     :     0.002866
      f-1     :     0.009624
      f+2     :     0.006012
      f-2     :     0.005126
      f+3     :     0.004851
      f-3     :     0.006577
 80 H s       :     0.823512  s :     0.823512
      pz      :     0.012121  p :     0.059894
      px      :     0.034487
      py      :     0.013286
 81 H s       :     0.819591  s :     0.819591
      pz      :     0.017303  p :     0.059103
      px      :     0.016824
      py      :     0.024977
 82 H s       :     0.817257  s :     0.817257
      pz      :     0.014186  p :     0.060574
      px      :     0.023788
      py      :     0.022599
 83 H s       :     0.819178  s :     0.819178
      pz      :     0.025165  p :     0.061847
      px      :     0.022774
      py      :     0.013908
 84 H s       :     0.821744  s :     0.821744
      pz      :     0.012458  p :     0.057650
      px      :     0.032802
      py      :     0.012390
 85 H s       :     0.819402  s :     0.819402
      pz      :     0.025882  p :     0.058021
      px      :     0.013651
      py      :     0.018488
 86 H s       :     0.807313  s :     0.807313
      pz      :     0.015953  p :     0.055559
      px      :     0.019568
      py      :     0.020038
 87 H s       :     0.822534  s :     0.822534
      pz      :     0.011739  p :     0.054562
      px      :     0.024131
      py      :     0.018692
 88 H s       :     0.819171  s :     0.819171
      pz      :     0.020914  p :     0.060300
      px      :     0.025321
      py      :     0.014065
 89 H s       :     0.822411  s :     0.822411
      pz      :     0.021615  p :     0.063813
      px      :     0.026856
      py      :     0.015342


                      *****************************
                      * 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      6.1496     6.0000    -0.1496     3.8910     3.8910    -0.0000
  1 C      6.1536     6.0000    -0.1536     3.9136     3.9136    -0.0000
  2 C      6.1801     6.0000    -0.1801     3.9037     3.9037    -0.0000
  3 C      6.0858     6.0000    -0.0858     3.8877     3.8877    -0.0000
  4 C      6.1878     6.0000    -0.1878     3.8897     3.8897    -0.0000
  5 H      0.9161     1.0000     0.0839     0.9737     0.9737    -0.0000
  6 H      0.9171     1.0000     0.0829     0.9750     0.9750    -0.0000
  7 H      0.9167     1.0000     0.0833     0.9775     0.9775     0.0000
  8 H      0.9185     1.0000     0.0815     0.9783     0.9783    -0.0000
  9 H      0.9224     1.0000     0.0776     0.9741     0.9741     0.0000
 10 H      0.9093     1.0000     0.0907     0.9747     0.9747     0.0000
 11 H      0.9202     1.0000     0.0798     0.9764     0.9764    -0.0000
 12 H      0.9528     1.0000     0.0472     1.0052     1.0052    -0.0000
 13 H      0.9433     1.0000     0.0567     0.9693     0.9693     0.0000
 14 H      0.9356     1.0000     0.0644     0.9770     0.9770     0.0000
 15 C      6.1596     6.0000    -0.1596     3.9129     3.9129     0.0000
 16 C      6.1652     6.0000    -0.1652     3.8796     3.8796     0.0000
 17 C      6.1989     6.0000    -0.1989     3.8910     3.8910    -0.0000
 18 C      6.2124     6.0000    -0.2124     3.8900     3.8900    -0.0000
 19 C      6.1388     6.0000    -0.1388     3.8962     3.8962     0.0000
 20 H      0.9174     1.0000     0.0826     0.9769     0.9769     0.0000
 21 H      0.9129     1.0000     0.0871     0.9861     0.9861     0.0000
 22 H      0.9066     1.0000     0.0934     0.9809     0.9809    -0.0000
 23 H      0.9206     1.0000     0.0794     0.9792     0.9792     0.0000
 24 H      0.9115     1.0000     0.0885     0.9699     0.9699    -0.0000
 25 H      0.8971     1.0000     0.1029     0.9614     0.9614    -0.0000
 26 H      0.9037     1.0000     0.0963     0.9694     0.9694    -0.0000
 27 H      0.9134     1.0000     0.0866     0.9762     0.9762    -0.0000
 28 H      0.9187     1.0000     0.0813     0.9825     0.9825     0.0000
 29 H      0.9083     1.0000     0.0917     0.9775     0.9775    -0.0000
 30 C      6.1437     6.0000    -0.1437     3.8786     3.8786     0.0000
 31 C      6.1900     6.0000    -0.1900     3.8684     3.8684    -0.0000
 32 C      6.1799     6.0000    -0.1799     3.8850     3.8850     0.0000
 33 C      6.1583     6.0000    -0.1583     3.8698     3.8698     0.0000
 34 C      6.1770     6.0000    -0.1770     3.8994     3.8994     0.0000
 35 H      0.9086     1.0000     0.0914     0.9728     0.9728     0.0000
 36 H      0.9219     1.0000     0.0781     0.9748     0.9748    -0.0000
 37 H      0.9298     1.0000     0.0702     0.9796     0.9796    -0.0000
 38 H      0.9016     1.0000     0.0984     0.9736     0.9736    -0.0000
 39 H      0.9099     1.0000     0.0901     0.9753     0.9753     0.0000
 40 H      0.9176     1.0000     0.0824     0.9748     0.9748     0.0000
 41 H      0.9144     1.0000     0.0856     0.9787     0.9787     0.0000
 42 H      0.9141     1.0000     0.0859     0.9722     0.9722     0.0000
 43 H      0.9152     1.0000     0.0848     0.9742     0.9742     0.0000
 44 H      0.9155     1.0000     0.0845     0.9784     0.9784    -0.0000
 45 C      6.1327     6.0000    -0.1327     3.9218     3.9218    -0.0000
 46 C      6.1442     6.0000    -0.1442     3.9082     3.9082    -0.0000
 47 C      6.1424     6.0000    -0.1424     3.8945     3.8945    -0.0000
 48 C      6.2023     6.0000    -0.2023     3.8746     3.8746     0.0000
 49 C      6.1748     6.0000    -0.1748     3.8876     3.8876     0.0000
 50 H      0.9257     1.0000     0.0743     0.9781     0.9781    -0.0000
 51 H      0.9169     1.0000     0.0831     0.9811     0.9811    -0.0000
 52 H      0.9134     1.0000     0.0866     0.9737     0.9737    -0.0000
 53 H      0.9349     1.0000     0.0651     0.9774     0.9774    -0.0000
 54 H      0.9181     1.0000     0.0819     0.9794     0.9794    -0.0000
 55 H      0.9208     1.0000     0.0792     0.9760     0.9760    -0.0000
 56 H      0.9291     1.0000     0.0709     0.9724     0.9724     0.0000
 57 H      0.9026     1.0000     0.0974     0.9680     0.9680     0.0000
 58 H      0.9168     1.0000     0.0832     0.9740     0.9740    -0.0000
 59 H      0.9240     1.0000     0.0760     0.9757     0.9757    -0.0000
 60 C      6.1965     6.0000    -0.1965     3.9051     3.9051    -0.0000
 61 C      6.0875     6.0000    -0.0875     3.8939     3.8939    -0.0000
 62 C      6.1685     6.0000    -0.1685     3.9275     3.9275    -0.0000
 63 C      6.1662     6.0000    -0.1662     3.8571     3.8571    -0.0000
 64 C      6.1502     6.0000    -0.1502     3.9144     3.9144     0.0000
 65 H      0.9338     1.0000     0.0662     0.9774     0.9774    -0.0000
 66 H      0.9154     1.0000     0.0846     0.9709     0.9709    -0.0000
 67 H      0.9374     1.0000     0.0626     0.9862     0.9862    -0.0000
 68 H      0.9183     1.0000     0.0817     0.9718     0.9718    -0.0000
 69 H      0.9257     1.0000     0.0743     0.9813     0.9813     0.0000
 70 H      0.9170     1.0000     0.0830     0.9778     0.9778    -0.0000
 71 H      0.9240     1.0000     0.0760     0.9771     0.9771    -0.0000
 72 H      0.9270     1.0000     0.0730     0.9812     0.9812    -0.0000
 73 H      0.9184     1.0000     0.0816     0.9826     0.9826    -0.0000
 74 H      0.9144     1.0000     0.0856     0.9749     0.9749    -0.0000
 75 C      6.1936     6.0000    -0.1936     3.9395     3.9395    -0.0000
 76 C      6.1226     6.0000    -0.1226     3.8817     3.8817     0.0000
 77 C      6.1654     6.0000    -0.1654     3.9258     3.9258     0.0000
 78 C      6.1409     6.0000    -0.1409     3.8782     3.8782    -0.0000
 79 C      6.1454     6.0000    -0.1454     3.8676     3.8676     0.0000
 80 H      0.9086     1.0000     0.0914     0.9771     0.9771    -0.0000
 81 H      0.9191     1.0000     0.0809     0.9734     0.9734    -0.0000
 82 H      0.9248     1.0000     0.0752     0.9775     0.9775     0.0000
 83 H      0.9174     1.0000     0.0826     0.9776     0.9776     0.0000
 84 H      0.9154     1.0000     0.0846     0.9711     0.9711    -0.0000
 85 H      0.9222     1.0000     0.0778     0.9787     0.9787     0.0000
 86 H      0.9423     1.0000     0.0577     0.9808     0.9808    -0.0000
 87 H      0.9284     1.0000     0.0716     0.9745     0.9745     0.0000
 88 H      0.9505     1.0000     0.0495     0.9867     0.9867    -0.0000
 89 H      0.9127     1.0000     0.0873     0.9725     0.9725     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9828 B(  0-C ,  4-C ) :   0.9484 B(  0-C ,  5-H ) :   0.9930 
B(  0-C ,  6-H ) :   0.9974 B(  1-C ,  2-C ) :   0.9741 B(  1-C ,  7-H ) :   0.9947 
B(  1-C ,  8-H ) :   0.9875 B(  2-C ,  3-C ) :   0.9712 B(  2-C ,  9-H ) :   0.9975 
B(  2-C , 10-H ) :   0.9867 B(  3-C ,  4-C ) :   0.9750 B(  3-C , 11-H ) :   0.9930 
B(  3-C , 12-H ) :   0.9896 B(  4-C , 13-H ) :   0.9991 B(  4-C , 14-H ) :   0.9894 
B( 15-C , 16-C ) :   0.9830 B( 15-C , 19-C ) :   0.9737 B( 15-C , 20-H ) :   0.9910 
B( 15-C , 21-H ) :   0.9985 B( 16-C , 17-C ) :   0.9697 B( 16-C , 22-H ) :   0.9792 
B( 16-C , 23-H ) :   0.9863 B( 17-C , 18-C ) :   0.9753 B( 17-C , 24-H ) :   0.9931 
B( 17-C , 25-H ) :   0.9850 B( 18-C , 19-C ) :   0.9656 B( 18-C , 26-H ) :   0.9862 
B( 18-C , 27-H ) :   0.9989 B( 19-C , 28-H ) :   0.9978 B( 19-C , 29-H ) :   0.9923 
B( 30-C , 31-C ) :   0.9634 B( 30-C , 34-C ) :   0.9734 B( 30-C , 35-H ) :   0.9858 
B( 30-C , 36-H ) :   0.9972 B( 31-C , 32-C ) :   0.9619 B( 31-C , 37-H ) :   0.9941 
B( 31-C , 38-H ) :   0.9857 B( 32-C , 33-C ) :   0.9680 B( 32-C , 39-H ) :   0.9858 
B( 32-C , 40-H ) :   0.9952 B( 33-C , 34-C ) :   0.9577 B( 33-C , 41-H ) :   0.9938 
B( 33-C , 42-H ) :   0.9955 B( 34-C , 43-H ) :   0.9906 B( 34-C , 44-H ) :   0.9917 
B( 45-C , 46-C ) :   0.9783 B( 45-C , 49-C ) :   0.9801 B( 45-C , 50-H ) :   0.9978 
B( 45-C , 51-H ) :   0.9913 B( 46-C , 47-C ) :   0.9835 B( 46-C , 52-H ) :   0.9878 
B( 46-C , 53-H ) :   0.9997 B( 47-C , 48-C ) :   0.9534 B( 47-C , 54-H ) :   0.9930 
B( 47-C , 55-H ) :   0.9944 B( 48-C , 49-C ) :   0.9634 B( 48-C , 56-H ) :   1.0005 
B( 48-C , 57-H ) :   0.9898 B( 49-C , 58-H ) :   0.9907 B( 49-C , 59-H ) :   0.9915 
B( 60-C , 61-C ) :   0.9661 B( 60-C , 64-C ) :   0.9810 B( 60-C , 65-H ) :   0.9962 
B( 60-C , 66-H ) :   0.9904 B( 61-C , 62-C ) :   0.9919 B( 61-C , 67-H ) :   0.9889 
B( 61-C , 68-H ) :   0.9896 B( 62-C , 63-C ) :   0.9603 B( 62-C , 69-H ) :   0.9929 
B( 62-C , 70-H ) :   0.9880 B( 63-C , 64-C ) :   0.9712 B( 63-C , 71-H ) :   0.9874 
B( 63-C , 72-H ) :   0.9934 B( 64-C , 73-H ) :   0.9854 B( 64-C , 74-H ) :   0.9917 
B( 75-C , 76-C ) :   0.9774 B( 75-C , 79-C ) :   0.9728 B( 75-C , 80-H ) :   0.9901 
B( 75-C , 81-H ) :   0.9952 B( 76-C , 77-C ) :   0.9789 B( 76-C , 82-H ) :   0.9956 
B( 76-C , 83-H ) :   0.9944 B( 77-C , 78-C ) :   0.9815 B( 77-C , 84-H ) :   0.9899 
B( 77-C , 85-H ) :   0.9965 B( 78-C , 79-C ) :   0.9618 B( 78-C , 86-H ) :   0.9814 
B( 78-C , 87-H ) :   0.9929 B( 79-C , 88-H ) :   1.0042 B( 79-C , 89-H ) :   0.9910 


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

Total SCF time: 0 days 0 hours 3 min 55 sec 

Total time                  ....     235.618 sec
Sum of individual times     ....     231.712 sec  ( 98.3%)

Fock matrix formation       ....     217.165 sec  ( 92.2%)
  Split-RI-J                ....      20.112 sec  (  9.3% of F)
  Chain of spheres X        ....     196.142 sec  ( 90.3% of F)
Diagonalization             ....       2.095 sec  (  0.9%)
Density matrix formation    ....       0.348 sec  (  0.1%)
Population analysis         ....       0.523 sec  (  0.2%)
Initial guess               ....       2.019 sec  (  0.9%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.696 sec  (  0.7%)
SOSCF solution              ....       1.958 sec  (  0.8%)

Maximum memory used throughout the entire SCF-calculation: 295.2 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.143 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.924 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 (    1.697 sec)
  Aux angular momentum 1               ... done (    2.651 sec)
  Aux angular momentum 2               ... done (    2.760 sec)
  Aux angular momentum 3               ... done (    1.821 sec)
  Aux angular momentum 4               ... done (    0.750 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.024 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.772 sec

IA-Transformation
Memory available                       ... 4224 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.921 sec

  Phase 2 completed in     8.302 sec
RI-Integral transformation completed in    18.334 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 =  1252.896 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.066588193 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                  ...    24094
Total number of batches                      ...      419
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4106.3 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6367e-01 (   9.1 sec)
     CP-SCF ITERATION   1:   3.4620e-02 (   9.3 sec)
     CP-SCF ITERATION   2:   7.7653e-03 (   9.3 sec)
     CP-SCF ITERATION   3:   1.5365e-03 (   9.3 sec)
     CP-SCF ITERATION   4:   4.5560e-04 (   9.4 sec)
     CP-SCF ITERATION   5:   8.4101e-05 (   9.3 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                  ...   403672
Total number of batches                      ...     6354
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4485
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 :   -0.157854
   1 C :   -0.161177
   2 C :   -0.188028
   3 C :   -0.092853
   4 C :   -0.194858
   5 H :    0.087672
   6 H :    0.086803
   7 H :    0.087187
   8 H :    0.085281
   9 H :    0.081661
  10 H :    0.094460
  11 H :    0.083987
  12 H :    0.049984
  13 H :    0.060952
  14 H :    0.067966
  15 C :   -0.167477
  16 C :   -0.174370
  17 C :   -0.207805
  18 C :   -0.220216
  19 C :   -0.146472
  20 H :    0.086677
  21 H :    0.091154
  22 H :    0.097400
  23 H :    0.083654
  24 H :    0.092838
  25 H :    0.107268
  26 H :    0.100468
  27 H :    0.090483
  28 H :    0.085199
  29 H :    0.095709
  30 C :   -0.152180
  31 C :   -0.197781
  32 C :   -0.187554
  33 C :   -0.164886
  34 C :   -0.185405
  35 H :    0.095505
  36 H :    0.082237
  37 H :    0.073928
  38 H :    0.102395
  39 H :    0.093816
  40 H :    0.086183
  41 H :    0.089267
  42 H :    0.089660
  43 H :    0.088320
  44 H :    0.088622
  45 C :   -0.140561
  46 C :   -0.151934
  47 C :   -0.150513
  48 C :   -0.209516
  49 C :   -0.182709
  50 H :    0.078200
  51 H :    0.086890
  52 H :    0.090447
  53 H :    0.069055
  54 H :    0.085798
  55 H :    0.082940
  56 H :    0.074873
  57 H :    0.101244
  58 H :    0.087178
  59 H :    0.079903
  60 C :   -0.204409
  61 C :   -0.095424
  62 C :   -0.176704
  63 C :   -0.174071
  64 C :   -0.158271
  65 H :    0.070166
  66 H :    0.088394
  67 H :    0.066758
  68 H :    0.085749
  69 H :    0.078445
  70 H :    0.087007
  71 H :    0.080008
  72 H :    0.077227
  73 H :    0.085563
  74 H :    0.089590
  75 C :   -0.201003
  76 C :   -0.130069
  77 C :   -0.173492
  78 C :   -0.149258
  79 C :   -0.153099
  80 H :    0.095151
  81 H :    0.084754
  82 H :    0.079072
  83 H :    0.086396
  84 H :    0.088448
  85 H :    0.081654
  86 H :    0.061773
  87 H :    0.075549
  88 H :    0.053506
  89 H :    0.091473
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.239287
   1 C :   -0.239005
   2 C :   -0.236111
   3 C :   -0.242494
   4 C :   -0.238315
   5 H :    0.117173
   6 H :    0.117827
   7 H :    0.121906
   8 H :    0.121732
   9 H :    0.129649
  10 H :    0.121378
  11 H :    0.127746
  12 H :    0.109483
  13 H :    0.129768
  14 H :    0.107315
  15 C :   -0.241834
  16 C :   -0.246066
  17 C :   -0.273028
  18 C :   -0.243943
  19 C :   -0.225241
  20 H :    0.122274
  21 H :    0.123532
  22 H :    0.128740
  23 H :    0.125679
  24 H :    0.126767
  25 H :    0.127017
  26 H :    0.122292
  27 H :    0.121532
  28 H :    0.114359
  29 H :    0.110234
  30 C :   -0.249262
  31 C :   -0.231320
  32 C :   -0.247934
  33 C :   -0.248156
  34 C :   -0.227437
  35 H :    0.114844
  36 H :    0.122293
  37 H :    0.116964
  38 H :    0.118390
  39 H :    0.124597
  40 H :    0.126063
  41 H :    0.114928
  42 H :    0.126467
  43 H :    0.115957
  44 H :    0.115761
  45 C :   -0.242149
  46 C :   -0.246249
  47 C :   -0.240971
  48 C :   -0.258666
  49 C :   -0.249115
  50 H :    0.116901
  51 H :    0.122280
  52 H :    0.117981
  53 H :    0.131142
  54 H :    0.120592
  55 H :    0.124052
  56 H :    0.124422
  57 H :    0.122449
  58 H :    0.126282
  59 H :    0.128436
  60 C :   -0.267840
  61 C :   -0.271573
  62 C :   -0.256707
  63 C :   -0.247518
  64 C :   -0.236792
  65 H :    0.128890
  66 H :    0.125371
  67 H :    0.131949
  68 H :    0.134606
  69 H :    0.134172
  70 H :    0.129370
  71 H :    0.122496
  72 H :    0.126016
  73 H :    0.121375
  74 H :    0.127817
  75 C :   -0.231243
  76 C :   -0.241565
  77 C :   -0.251571
  78 C :   -0.248854
  79 C :   -0.252627
  80 H :    0.118396
  81 H :    0.122999
  82 H :    0.123788
  83 H :    0.120654
  84 H :    0.122308
  85 H :    0.124259
  86 H :    0.138891
  87 H :    0.124650
  88 H :    0.122121
  89 H :    0.115546

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.767293  s :     2.767293
      pz      :     1.004836  p :     3.002506
      px      :     1.013977
      py      :     0.983693
      dz2     :     0.097967  d :     0.423739
      dxz     :     0.084698
      dyz     :     0.071081
      dx2y2   :     0.064193
      dxy     :     0.105800
      f0      :     0.005694  f :     0.045749
      f+1     :     0.007503
      f-1     :     0.007616
      f+2     :     0.007046
      f-2     :     0.005095
      f+3     :     0.005245
      f-3     :     0.007550
  1 C s       :     2.775429  s :     2.775429
      pz      :     1.003943  p :     3.003472
      px      :     1.007612
      py      :     0.991916
      dz2     :     0.079757  d :     0.413643
      dxz     :     0.071171
      dyz     :     0.107525
      dx2y2   :     0.090743
      dxy     :     0.064446
      f0      :     0.008065  f :     0.046462
      f+1     :     0.005186
      f-1     :     0.007432
      f+2     :     0.005941
      f-2     :     0.008355
      f+3     :     0.006467
      f-3     :     0.005015
  2 C s       :     2.784875  s :     2.784875
      pz      :     0.998207  p :     2.991124
      px      :     1.003326
      py      :     0.989591
      dz2     :     0.075970  d :     0.415198
      dxz     :     0.074995
      dyz     :     0.089414
      dx2y2   :     0.087565
      dxy     :     0.087255
      f0      :     0.003967  f :     0.044914
      f+1     :     0.005906
      f-1     :     0.008346
      f+2     :     0.007039
      f-2     :     0.006192
      f+3     :     0.005603
      f-3     :     0.007861
  3 C s       :     2.762371  s :     2.762371
      pz      :     1.000450  p :     3.011367
      px      :     1.010515
      py      :     1.000402
      dz2     :     0.071342  d :     0.421835
      dxz     :     0.093429
      dyz     :     0.106384
      dx2y2   :     0.051791
      dxy     :     0.098890
      f0      :     0.008301  f :     0.046920
      f+1     :     0.004605
      f-1     :     0.007252
      f+2     :     0.008611
      f-2     :     0.007089
      f+3     :     0.005760
      f-3     :     0.005302
  4 C s       :     2.773050  s :     2.773050
      pz      :     1.017656  p :     3.003001
      px      :     0.990872
      py      :     0.994473
      dz2     :     0.092055  d :     0.416979
      dxz     :     0.046406
      dyz     :     0.098466
      dx2y2   :     0.107189
      dxy     :     0.072863
      f0      :     0.005085  f :     0.045285
      f+1     :     0.005253
      f-1     :     0.007857
      f+2     :     0.006788
      f-2     :     0.006340
      f+3     :     0.007438
      f-3     :     0.006523
  5 H s       :     0.814176  s :     0.814176
      pz      :     0.031043  p :     0.068651
      px      :     0.021500
      py      :     0.016108
  6 H s       :     0.814287  s :     0.814287
      pz      :     0.015391  p :     0.067885
      px      :     0.026611
      py      :     0.025883
  7 H s       :     0.813899  s :     0.813899
      pz      :     0.022060  p :     0.064194
      px      :     0.017470
      py      :     0.024664
  8 H s       :     0.813394  s :     0.813394
      pz      :     0.014899  p :     0.064874
      px      :     0.035290
      py      :     0.014685
  9 H s       :     0.809070  s :     0.809070
      pz      :     0.027349  p :     0.061281
      px      :     0.019759
      py      :     0.014174
 10 H s       :     0.816715  s :     0.816715
      pz      :     0.014189  p :     0.061907
      px      :     0.031720
      py      :     0.015998
 11 H s       :     0.807908  s :     0.807908
      pz      :     0.022173  p :     0.064346
      px      :     0.025350
      py      :     0.016823
 12 H s       :     0.816766  s :     0.816766
      pz      :     0.020829  p :     0.073752
      px      :     0.023775
      py      :     0.029148
 13 H s       :     0.814129  s :     0.814129
      pz      :     0.012890  p :     0.056103
      px      :     0.030948
      py      :     0.012266
 14 H s       :     0.816500  s :     0.816500
      pz      :     0.035815  p :     0.076185
      px      :     0.018436
      py      :     0.021934
 15 C s       :     2.779656  s :     2.779656
      pz      :     0.994855  p :     2.996197
      px      :     1.008152
      py      :     0.993191
      dz2     :     0.092323  d :     0.421252
      dxz     :     0.079231
      dyz     :     0.090202
      dx2y2   :     0.061673
      dxy     :     0.097822
      f0      :     0.006657  f :     0.044730
      f+1     :     0.005605
      f-1     :     0.008643
      f+2     :     0.006841
      f-2     :     0.005377
      f+3     :     0.004516
      f-3     :     0.007090
 16 C s       :     2.782864  s :     2.782864
      pz      :     0.997579  p :     2.994985
      px      :     1.002931
      py      :     0.994475
      dz2     :     0.070265  d :     0.422890
      dxz     :     0.104216
      dyz     :     0.095528
      dx2y2   :     0.076677
      dxy     :     0.076203
      f0      :     0.010231  f :     0.045327
      f+1     :     0.004066
      f-1     :     0.007416
      f+2     :     0.007796
      f-2     :     0.004925
      f+3     :     0.005433
      f-3     :     0.005460
 17 C s       :     2.770434  s :     2.770434
      pz      :     1.009887  p :     3.007398
      px      :     1.000592
      py      :     0.996919
      dz2     :     0.119139  d :     0.446317
      dxz     :     0.097575
      dyz     :     0.076791
      dx2y2   :     0.115507
      dxy     :     0.037304
      f0      :     0.008364  f :     0.048879
      f+1     :     0.008262
      f-1     :     0.008623
      f+2     :     0.006603
      f-2     :     0.008255
      f+3     :     0.004685
      f-3     :     0.004087
 18 C s       :     2.773302  s :     2.773302
      pz      :     0.999327  p :     3.006693
      px      :     1.013962
      py      :     0.993405
      dz2     :     0.087140  d :     0.417979
      dxz     :     0.090964
      dyz     :     0.076110
      dx2y2   :     0.069862
      dxy     :     0.093902
      f0      :     0.005827  f :     0.045969
      f+1     :     0.007856
      f-1     :     0.006310
      f+2     :     0.008377
      f-2     :     0.005789
      f+3     :     0.004630
      f-3     :     0.007181
 19 C s       :     2.761972  s :     2.761972
      pz      :     0.996067  p :     3.013170
      px      :     1.023358
      py      :     0.993745
      dz2     :     0.079151  d :     0.406425
      dxz     :     0.069336
      dyz     :     0.117168
      dx2y2   :     0.096689
      dxy     :     0.044080
      f0      :     0.007904  f :     0.043674
      f+1     :     0.006484
      f-1     :     0.006935
      f+2     :     0.006250
      f-2     :     0.005806
      f+3     :     0.005965
      f-3     :     0.004330
 20 H s       :     0.815929  s :     0.815929
      pz      :     0.012507  p :     0.061797
      px      :     0.029420
      py      :     0.019871
 21 H s       :     0.813595  s :     0.813595
      pz      :     0.026724  p :     0.062873
      px      :     0.019868
      py      :     0.016282
 22 H s       :     0.810393  s :     0.810393
      pz      :     0.017285  p :     0.060868
      px      :     0.024707
      py      :     0.018876
 23 H s       :     0.812307  s :     0.812307
      pz      :     0.019299  p :     0.062014
      px      :     0.029365
      py      :     0.013351
 24 H s       :     0.809079  s :     0.809079
      pz      :     0.014576  p :     0.064154
      px      :     0.013664
      py      :     0.035914
 25 H s       :     0.812923  s :     0.812923
      pz      :     0.013947  p :     0.060060
      px      :     0.033094
      py      :     0.013018
 26 H s       :     0.814817  s :     0.814817
      pz      :     0.015221  p :     0.062890
      px      :     0.026465
      py      :     0.021204
 27 H s       :     0.812836  s :     0.812836
      pz      :     0.029300  p :     0.065632
      px      :     0.020865
      py      :     0.015467
 28 H s       :     0.809392  s :     0.809392
      pz      :     0.020677  p :     0.076249
      px      :     0.037500
      py      :     0.018073
 29 H s       :     0.818643  s :     0.818643
      pz      :     0.024502  p :     0.071123
      px      :     0.016815
      py      :     0.029807
 30 C s       :     2.777909  s :     2.777909
      pz      :     1.014573  p :     3.012203
      px      :     1.005024
      py      :     0.992606
      dz2     :     0.095342  d :     0.414353
      dxz     :     0.087232
      dyz     :     0.055272
      dx2y2   :     0.067209
      dxy     :     0.109298
      f0      :     0.005325  f :     0.044798
      f+1     :     0.007516
      f-1     :     0.005209
      f+2     :     0.006121
      f-2     :     0.007091
      f+3     :     0.006473
      f-3     :     0.007062
 31 C s       :     2.807100  s :     2.807100
      pz      :     1.008834  p :     3.002439
      px      :     1.000099
      py      :     0.993506
      dz2     :     0.070921  d :     0.382508
      dxz     :     0.063163
      dyz     :     0.076534
      dx2y2   :     0.090232
      dxy     :     0.081658
      f0      :     0.004510  f :     0.039273
      f+1     :     0.003571
      f-1     :     0.005895
      f+2     :     0.005119
      f-2     :     0.006120
      f+3     :     0.006321
      f-3     :     0.007737
 32 C s       :     2.786509  s :     2.786509
      pz      :     0.998358  p :     2.997666
      px      :     1.008973
      py      :     0.990335
      dz2     :     0.050008  d :     0.418682
      dxz     :     0.090181
      dyz     :     0.111011
      dx2y2   :     0.074605
      dxy     :     0.092877
      f0      :     0.004436  f :     0.045078
      f+1     :     0.008046
      f-1     :     0.005967
      f+2     :     0.005092
      f-2     :     0.006676
      f+3     :     0.008992
      f-3     :     0.005868
 33 C s       :     2.763032  s :     2.763032
      pz      :     1.016597  p :     3.014410
      px      :     1.018943
      py      :     0.978870
      dz2     :     0.106897  d :     0.423914
      dxz     :     0.049473
      dyz     :     0.066005
      dx2y2   :     0.098574
      dxy     :     0.102965
      f0      :     0.006602  f :     0.046800
      f+1     :     0.003574
      f-1     :     0.004702
      f+2     :     0.008159
      f-2     :     0.008208
      f+3     :     0.007377
      f-3     :     0.008178
 34 C s       :     2.785840  s :     2.785840
      pz      :     1.008750  p :     3.004929
      px      :     1.018382
      py      :     0.977797
      dz2     :     0.070823  d :     0.394338
      dxz     :     0.069109
      dyz     :     0.103199
      dx2y2   :     0.077679
      dxy     :     0.073528
      f0      :     0.006219  f :     0.042331
      f+1     :     0.005167
      f-1     :     0.006857
      f+2     :     0.006046
      f-2     :     0.005936
      f+3     :     0.005227
      f-3     :     0.006879
 35 H s       :     0.816580  s :     0.816580
      pz      :     0.033236  p :     0.068577
      px      :     0.019910
      py      :     0.015431
 36 H s       :     0.812683  s :     0.812683
      pz      :     0.015084  p :     0.065025
      px      :     0.023983
      py      :     0.025958
 37 H s       :     0.821275  s :     0.821275
      pz      :     0.016638  p :     0.061761
      px      :     0.031266
      py      :     0.013857
 38 H s       :     0.819758  s :     0.819758
      pz      :     0.033129  p :     0.061852
      px      :     0.013684
      py      :     0.015039
 39 H s       :     0.814117  s :     0.814117
      pz      :     0.024718  p :     0.061286
      px      :     0.018754
      py      :     0.017813
 40 H s       :     0.813345  s :     0.813345
      pz      :     0.021742  p :     0.060592
      px      :     0.015393
      py      :     0.023457
 41 H s       :     0.812315  s :     0.812315
      pz      :     0.039305  p :     0.072757
      px      :     0.016439
      py      :     0.017012
 42 H s       :     0.806418  s :     0.806418
      pz      :     0.017483  p :     0.067115
      px      :     0.029913
      py      :     0.019719
 43 H s       :     0.819125  s :     0.819125
      pz      :     0.027179  p :     0.064919
      px      :     0.015328
      py      :     0.022412
 44 H s       :     0.815568  s :     0.815568
      pz      :     0.019676  p :     0.068670
      px      :     0.031385
      py      :     0.017610
 45 C s       :     2.752081  s :     2.752081
      pz      :     1.004636  p :     3.002921
      px      :     1.004583
      py      :     0.993702
      dz2     :     0.092308  d :     0.437077
      dxz     :     0.083941
      dyz     :     0.085525
      dx2y2   :     0.062851
      dxy     :     0.112451
      f0      :     0.006138  f :     0.050070
      f+1     :     0.006502
      f-1     :     0.008905
      f+2     :     0.007355
      f-2     :     0.006378
      f+3     :     0.005510
      f-3     :     0.009282
 46 C s       :     2.760424  s :     2.760424
      pz      :     0.988575  p :     2.989380
      px      :     1.001358
      py      :     0.999447
      dz2     :     0.105742  d :     0.446398
      dxz     :     0.044189
      dyz     :     0.076147
      dx2y2   :     0.122163
      dxy     :     0.098157
      f0      :     0.007508  f :     0.050046
      f+1     :     0.004054
      f-1     :     0.005132
      f+2     :     0.007278
      f-2     :     0.007939
      f+3     :     0.009513
      f-3     :     0.008622
 47 C s       :     2.761404  s :     2.761404
      pz      :     0.999809  p :     2.996466
      px      :     1.007052
      py      :     0.989604
      dz2     :     0.078066  d :     0.434500
      dxz     :     0.099107
      dyz     :     0.091676
      dx2y2   :     0.073447
      dxy     :     0.092204
      f0      :     0.007068  f :     0.048601
      f+1     :     0.006933
      f-1     :     0.007191
      f+2     :     0.006638
      f-2     :     0.006931
      f+3     :     0.008120
      f-3     :     0.005719
 48 C s       :     2.760314  s :     2.760314
      pz      :     0.999410  p :     3.005174
      px      :     1.003361
      py      :     1.002402
      dz2     :     0.100662  d :     0.443717
      dxz     :     0.054885
      dyz     :     0.098347
      dx2y2   :     0.108933
      dxy     :     0.080889
      f0      :     0.005655  f :     0.049462
      f+1     :     0.007028
      f-1     :     0.007414
      f+2     :     0.007057
      f-2     :     0.007397
      f+3     :     0.009328
      f-3     :     0.005583
 49 C s       :     2.767606  s :     2.767606
      pz      :     1.000036  p :     2.991423
      px      :     0.994452
      py      :     0.996935
      dz2     :     0.089797  d :     0.440876
      dxz     :     0.075398
      dyz     :     0.093694
      dx2y2   :     0.072531
      dxy     :     0.109457
      f0      :     0.006401  f :     0.049209
      f+1     :     0.006581
      f-1     :     0.007573
      f+2     :     0.008057
      f-2     :     0.006214
      f+3     :     0.005309
      f-3     :     0.009075
 50 H s       :     0.811107  s :     0.811107
      pz      :     0.029943  p :     0.071992
      px      :     0.022866
      py      :     0.019183
 51 H s       :     0.812600  s :     0.812600
      pz      :     0.014271  p :     0.065120
      px      :     0.028371
      py      :     0.022478
 52 H s       :     0.814742  s :     0.814742
      pz      :     0.016784  p :     0.067277
      px      :     0.035714
      py      :     0.014779
 53 H s       :     0.808454  s :     0.808454
      pz      :     0.033882  p :     0.060403
      px      :     0.012891
      py      :     0.013631
 54 H s       :     0.812068  s :     0.812068
      pz      :     0.018648  p :     0.067340
      px      :     0.019112
      py      :     0.029580
 55 H s       :     0.813403  s :     0.813403
      pz      :     0.026038  p :     0.062544
      px      :     0.020707
      py      :     0.015799
 56 H s       :     0.810063  s :     0.810063
      pz      :     0.031070  p :     0.065515
      px      :     0.018024
      py      :     0.016421
 57 H s       :     0.813563  s :     0.813563
      pz      :     0.014437  p :     0.063988
      px      :     0.036044
      py      :     0.013507
 58 H s       :     0.811716  s :     0.811716
      pz      :     0.027979  p :     0.062002
      px      :     0.018505
      py      :     0.015518
 59 H s       :     0.811910  s :     0.811910
      pz      :     0.012835  p :     0.059654
      px      :     0.028767
      py      :     0.018053
 60 C s       :     2.757431  s :     2.757431
      pz      :     0.986746  p :     2.984255
      px      :     1.011634
      py      :     0.985875
      dz2     :     0.093758  d :     0.472918
      dxz     :     0.075939
      dyz     :     0.066572
      dx2y2   :     0.123458
      dxy     :     0.113191
      f0      :     0.008056  f :     0.053237
      f+1     :     0.004975
      f-1     :     0.003087
      f+2     :     0.008524
      f-2     :     0.007327
      f+3     :     0.009002
      f-3     :     0.012267
 61 C s       :     2.738851  s :     2.738851
      pz      :     0.993515  p :     2.991290
      px      :     1.004151
      py      :     0.993623
      dz2     :     0.093043  d :     0.483536
      dxz     :     0.109578
      dyz     :     0.085177
      dx2y2   :     0.084418
      dxy     :     0.111321
      f0      :     0.007786  f :     0.057895
      f+1     :     0.008744
      f-1     :     0.007006
      f+2     :     0.007950
      f-2     :     0.008589
      f+3     :     0.010029
      f-3     :     0.007791
 62 C s       :     2.756729  s :     2.756729
      pz      :     1.000033  p :     2.994537
      px      :     0.987667
      py      :     1.006837
      dz2     :     0.116673  d :     0.452263
      dxz     :     0.074185
      dyz     :     0.076628
      dx2y2   :     0.069734
      dxy     :     0.115042
      f0      :     0.007844  f :     0.053179
      f+1     :     0.006790
      f-1     :     0.007839
      f+2     :     0.007337
      f-2     :     0.007835
      f+3     :     0.009162
      f-3     :     0.006371
 63 C s       :     2.773169  s :     2.773169
      pz      :     0.996850  p :     2.992171
      px      :     0.996817
      py      :     0.998504
      dz2     :     0.088692  d :     0.434107
      dxz     :     0.112699
      dyz     :     0.043002
      dx2y2   :     0.117147
      dxy     :     0.072567
      f0      :     0.005244  f :     0.048071
      f+1     :     0.007758
      f-1     :     0.005027
      f+2     :     0.007193
      f-2     :     0.008077
      f+3     :     0.006349
      f-3     :     0.008423
 64 C s       :     2.772363  s :     2.772363
      pz      :     0.997995  p :     2.995374
      px      :     0.996575
      py      :     1.000805
      dz2     :     0.077420  d :     0.420981
      dxz     :     0.068992
      dyz     :     0.107659
      dx2y2   :     0.087801
      dxy     :     0.079110
      f0      :     0.005876  f :     0.048074
      f+1     :     0.006043
      f-1     :     0.007486
      f+2     :     0.006529
      f-2     :     0.006732
      f+3     :     0.006391
      f-3     :     0.009016
 65 H s       :     0.811043  s :     0.811043
      pz      :     0.033598  p :     0.060067
      px      :     0.013361
      py      :     0.013108
 66 H s       :     0.813101  s :     0.813101
      pz      :     0.016855  p :     0.061528
      px      :     0.013430
      py      :     0.031243
 67 H s       :     0.800141  s :     0.800141
      pz      :     0.017487  p :     0.067911
      px      :     0.018691
      py      :     0.031732
 68 H s       :     0.805535  s :     0.805535
      pz      :     0.026540  p :     0.059859
      px      :     0.017249
      py      :     0.016069
 69 H s       :     0.805433  s :     0.805433
      pz      :     0.032180  p :     0.060395
      px      :     0.013107
      py      :     0.015108
 70 H s       :     0.808061  s :     0.808061
      pz      :     0.014599  p :     0.062569
      px      :     0.023924
      py      :     0.024047
 71 H s       :     0.816022  s :     0.816022
      pz      :     0.030489  p :     0.061482
      px      :     0.017333
      py      :     0.013661
 72 H s       :     0.810782  s :     0.810782
      pz      :     0.014383  p :     0.063202
      px      :     0.013527
      py      :     0.035292
 73 H s       :     0.811664  s :     0.811664
      pz      :     0.017427  p :     0.066961
      px      :     0.031224
      py      :     0.018311
 74 H s       :     0.811616  s :     0.811616
      pz      :     0.027386  p :     0.060567
      px      :     0.012372
      py      :     0.020809
 75 C s       :     2.772243  s :     2.772243
      pz      :     0.996060  p :     3.003005
      px      :     1.010543
      py      :     0.996402
      dz2     :     0.090622  d :     0.409939
      dxz     :     0.067995
      dyz     :     0.102215
      dx2y2   :     0.091388
      dxy     :     0.057719
      f0      :     0.006973  f :     0.046057
      f+1     :     0.006871
      f-1     :     0.007689
      f+2     :     0.005711
      f-2     :     0.009608
      f+3     :     0.005824
      f-3     :     0.003380
 76 C s       :     2.760916  s :     2.760916
      pz      :     0.988622  p :     2.999372
      px      :     1.010278
      py      :     1.000472
      dz2     :     0.087403  d :     0.433243
      dxz     :     0.100653
      dyz     :     0.083445
      dx2y2   :     0.065625
      dxy     :     0.096116
      f0      :     0.007985  f :     0.048033
      f+1     :     0.006214
      f-1     :     0.007760
      f+2     :     0.007615
      f-2     :     0.004968
      f+3     :     0.005204
      f-3     :     0.008287
 77 C s       :     2.766695  s :     2.766695
      pz      :     0.992354  p :     2.997197
      px      :     1.005527
      py      :     0.999316
      dz2     :     0.096596  d :     0.439554
      dxz     :     0.045646
      dyz     :     0.114167
      dx2y2   :     0.111099
      dxy     :     0.072046
      f0      :     0.006374  f :     0.048125
      f+1     :     0.006795
      f-1     :     0.007655
      f+2     :     0.004889
      f-2     :     0.008445
      f+3     :     0.006477
      f-3     :     0.007489
 78 C s       :     2.784925  s :     2.784925
      pz      :     1.002105  p :     2.996651
      px      :     1.010777
      py      :     0.983770
      dz2     :     0.086876  d :     0.422164
      dxz     :     0.070625
      dyz     :     0.108148
      dx2y2   :     0.038616
      dxy     :     0.117900
      f0      :     0.008553  f :     0.045114
      f+1     :     0.003948
      f-1     :     0.008197
      f+2     :     0.008317
      f-2     :     0.006561
      f+3     :     0.004162
      f-3     :     0.005377
 79 C s       :     2.765552  s :     2.765552
      pz      :     0.993415  p :     3.003476
      px      :     1.011867
      py      :     0.998194
      dz2     :     0.059896  d :     0.437065
      dxz     :     0.115272
      dyz     :     0.101186
      dx2y2   :     0.084725
      dxy     :     0.075985
      f0      :     0.006336  f :     0.046534
      f+1     :     0.003614
      f-1     :     0.010345
      f+2     :     0.007157
      f-2     :     0.006147
      f+3     :     0.005639
      f-3     :     0.007295
 80 H s       :     0.816236  s :     0.816236
      pz      :     0.013470  p :     0.065368
      px      :     0.037231
      py      :     0.014667
 81 H s       :     0.812276  s :     0.812276
      pz      :     0.019005  p :     0.064725
      px      :     0.018398
      py      :     0.027323
 82 H s       :     0.809969  s :     0.809969
      pz      :     0.015667  p :     0.066243
      px      :     0.025861
      py      :     0.024715
 83 H s       :     0.811895  s :     0.811895
      pz      :     0.027427  p :     0.067452
      px      :     0.024769
      py      :     0.015256
 84 H s       :     0.814441  s :     0.814441
      pz      :     0.013826  p :     0.063251
      px      :     0.035642
      py      :     0.013783
 85 H s       :     0.812060  s :     0.812060
      pz      :     0.028327  p :     0.063681
      px      :     0.015040
      py      :     0.020315
 86 H s       :     0.799965  s :     0.799965
      pz      :     0.017653  p :     0.061143
      px      :     0.021474
      py      :     0.022016
 87 H s       :     0.815057  s :     0.815057
      pz      :     0.013191  p :     0.060293
      px      :     0.026362
      py      :     0.020740
 88 H s       :     0.811677  s :     0.811677
      pz      :     0.023010  p :     0.066201
      px      :     0.027610
      py      :     0.015581
 89 H s       :     0.814923  s :     0.814923
      pz      :     0.023617  p :     0.069531
      px      :     0.029080
      py      :     0.016834


                      *****************************
                      * 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      6.1579     6.0000    -0.1579     4.0002     3.6818     0.3184
  1 C      6.1612     6.0000    -0.1612     4.0199     3.7023     0.3176
  2 C      6.1880     6.0000    -0.1880     4.0140     3.6877     0.3263
  3 C      6.0929     6.0000    -0.0929     3.9907     3.6768     0.3139
  4 C      6.1949     6.0000    -0.1949     4.0015     3.6731     0.3284
  5 H      0.9123     1.0000     0.0877     0.9834     0.9323     0.0510
  6 H      0.9132     1.0000     0.0868     0.9843     0.9338     0.0505
  7 H      0.9128     1.0000     0.0872     0.9867     0.9358     0.0508
  8 H      0.9147     1.0000     0.0853     0.9877     0.9363     0.0514
  9 H      0.9183     1.0000     0.0817     0.9837     0.9300     0.0537
 10 H      0.9055     1.0000     0.0945     0.9840     0.9314     0.0526
 11 H      0.9160     1.0000     0.0840     0.9855     0.9338     0.0517
 12 H      0.9500     1.0000     0.0500     1.0174     0.9644     0.0530
 13 H      0.9390     1.0000     0.0610     0.9799     0.9217     0.0582
 14 H      0.9320     1.0000     0.0680     0.9885     0.9368     0.0516
 15 C      6.1675     6.0000    -0.1675     4.0234     3.6961     0.3273
 16 C      6.1744     6.0000    -0.1744     3.9962     3.6621     0.3341
 17 C      6.2078     6.0000    -0.2078     4.0071     3.6768     0.3303
 18 C      6.2202     6.0000    -0.2202     4.0033     3.6776     0.3257
 19 C      6.1465     6.0000    -0.1465     4.0053     3.6873     0.3179
 20 H      0.9133     1.0000     0.0867     0.9863     0.9332     0.0531
 21 H      0.9088     1.0000     0.0912     0.9952     0.9426     0.0527
 22 H      0.9026     1.0000     0.0974     0.9898     0.9368     0.0529
 23 H      0.9163     1.0000     0.0837     0.9883     0.9346     0.0537
 24 H      0.9072     1.0000     0.0928     0.9792     0.9264     0.0528
 25 H      0.8927     1.0000     0.1073     0.9696     0.9175     0.0521
 26 H      0.8995     1.0000     0.1005     0.9781     0.9268     0.0512
 27 H      0.9095     1.0000     0.0905     0.9854     0.9334     0.0520
 28 H      0.9148     1.0000     0.0852     0.9919     0.9431     0.0488
 29 H      0.9043     1.0000     0.0957     0.9866     0.9376     0.0490
 30 C      6.1522     6.0000    -0.1522     3.9892     3.6659     0.3233
 31 C      6.1978     6.0000    -0.1978     3.9827     3.6464     0.3364
 32 C      6.1876     6.0000    -0.1876     3.9958     3.6692     0.3266
 33 C      6.1649     6.0000    -0.1649     3.9772     3.6628     0.3144
 34 C      6.1854     6.0000    -0.1854     4.0119     3.6829     0.3290
 35 H      0.9045     1.0000     0.0955     0.9818     0.9326     0.0492
 36 H      0.9178     1.0000     0.0822     0.9841     0.9316     0.0525
 37 H      0.9261     1.0000     0.0739     0.9899     0.9341     0.0558
 38 H      0.8976     1.0000     0.1024     0.9824     0.9302     0.0522
 39 H      0.9062     1.0000     0.0938     0.9846     0.9313     0.0533
 40 H      0.9138     1.0000     0.0862     0.9843     0.9308     0.0535
 41 H      0.9107     1.0000     0.0893     0.9881     0.9389     0.0493
 42 H      0.9103     1.0000     0.0897     0.9818     0.9304     0.0514
 43 H      0.9117     1.0000     0.0883     0.9838     0.9310     0.0529
 44 H      0.9114     1.0000     0.0886     0.9876     0.9370     0.0506
 45 C      6.1406     6.0000    -0.1406     4.0264     3.7174     0.3090
 46 C      6.1519     6.0000    -0.1519     4.0140     3.6997     0.3143
 47 C      6.1505     6.0000    -0.1505     4.0022     3.6876     0.3146
 48 C      6.2095     6.0000    -0.2095     3.9862     3.6668     0.3194
 49 C      6.1827     6.0000    -0.1827     3.9977     3.6780     0.3198
 50 H      0.9218     1.0000     0.0782     0.9876     0.9386     0.0490
 51 H      0.9131     1.0000     0.0869     0.9903     0.9399     0.0504
 52 H      0.9096     1.0000     0.0904     0.9830     0.9331     0.0498
 53 H      0.9309     1.0000     0.0691     0.9874     0.9330     0.0544
 54 H      0.9142     1.0000     0.0858     0.9886     0.9382     0.0504
 55 H      0.9171     1.0000     0.0829     0.9855     0.9334     0.0521
 56 H      0.9251     1.0000     0.0749     0.9822     0.9294     0.0528
 57 H      0.8988     1.0000     0.1012     0.9770     0.9253     0.0517
 58 H      0.9128     1.0000     0.0872     0.9833     0.9311     0.0522
 59 H      0.9201     1.0000     0.0799     0.9854     0.9315     0.0539
 60 C      6.2044     6.0000    -0.2044     4.0147     3.6955     0.3192
 61 C      6.0954     6.0000    -0.0954     3.9963     3.6923     0.3041
 62 C      6.1767     6.0000    -0.1767     4.0354     3.7177     0.3177
 63 C      6.1741     6.0000    -0.1741     3.9690     3.6432     0.3258
 64 C      6.1583     6.0000    -0.1583     4.0221     3.7029     0.3192
 65 H      0.9298     1.0000     0.0702     0.9873     0.9325     0.0548
 66 H      0.9116     1.0000     0.0884     0.9803     0.9278     0.0525
 67 H      0.9332     1.0000     0.0668     0.9958     0.9449     0.0508
 68 H      0.9143     1.0000     0.0857     0.9811     0.9296     0.0515
 69 H      0.9216     1.0000     0.0784     0.9903     0.9372     0.0531
 70 H      0.9130     1.0000     0.0870     0.9867     0.9352     0.0515
 71 H      0.9200     1.0000     0.0800     0.9869     0.9331     0.0538
 72 H      0.9228     1.0000     0.0772     0.9906     0.9375     0.0532
 73 H      0.9144     1.0000     0.0856     0.9917     0.9413     0.0504
 74 H      0.9104     1.0000     0.0896     0.9840     0.9322     0.0518
 75 C      6.2010     6.0000    -0.2010     4.0473     3.7283     0.3190
 76 C      6.1301     6.0000    -0.1301     3.9874     3.6752     0.3122
 77 C      6.1735     6.0000    -0.1735     4.0340     3.7157     0.3183
 78 C      6.1493     6.0000    -0.1493     3.9903     3.6605     0.3298
 79 C      6.1531     6.0000    -0.1531     3.9781     3.6566     0.3216
 80 H      0.9048     1.0000     0.0952     0.9861     0.9358     0.0503
 81 H      0.9152     1.0000     0.0848     0.9827     0.9310     0.0517
 82 H      0.9209     1.0000     0.0791     0.9871     0.9356     0.0515
 83 H      0.9136     1.0000     0.0864     0.9871     0.9366     0.0506
 84 H      0.9116     1.0000     0.0884     0.9804     0.9286     0.0518
 85 H      0.9183     1.0000     0.0817     0.9880     0.9357     0.0523
 86 H      0.9382     1.0000     0.0618     0.9913     0.9342     0.0572
 87 H      0.9245     1.0000     0.0755     0.9844     0.9294     0.0550
 88 H      0.9465     1.0000     0.0535     0.9973     0.9435     0.0539
 89 H      0.9085     1.0000     0.0915     0.9817     0.9315     0.0502

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9207 B(  0-C ,  4-C ) :   0.8846 B(  0-C ,  5-H ) :   0.9528 
B(  0-C ,  6-H ) :   0.9573 B(  1-C ,  2-C ) :   0.9095 B(  1-C ,  7-H ) :   0.9543 
B(  1-C ,  8-H ) :   0.9470 B(  2-C ,  3-C ) :   0.9074 B(  2-C ,  9-H ) :   0.9545 
B(  2-C , 10-H ) :   0.9448 B(  3-C ,  4-C ) :   0.9122 B(  3-C , 11-H ) :   0.9513 
B(  3-C , 12-H ) :   0.9504 B(  4-C , 13-H ) :   0.9519 B(  4-C , 14-H ) :   0.9501 
B( 15-C , 16-C ) :   0.9179 B( 15-C , 19-C ) :   0.9102 B( 15-C , 20-H ) :   0.9486 
B( 15-C , 21-H ) :   0.9564 B( 16-C , 17-C ) :   0.9063 B( 16-C , 22-H ) :   0.9366 
B( 16-C , 23-H ) :   0.9434 B( 17-C , 18-C ) :   0.9134 B( 17-C , 24-H ) :   0.9504 
B( 17-C , 25-H ) :   0.9423 B( 18-C , 19-C ) :   0.9008 B( 18-C , 26-H ) :   0.9451 
B( 18-C , 27-H ) :   0.9572 B( 19-C , 28-H ) :   0.9594 B( 19-C , 29-H ) :   0.9537 
B( 30-C , 31-C ) :   0.8986 B( 30-C , 34-C ) :   0.9094 B( 30-C , 35-H ) :   0.9471 
B( 30-C , 36-H ) :   0.9549 B( 31-C , 32-C ) :   0.8942 B( 31-C , 37-H ) :   0.9499 
B( 31-C , 38-H ) :   0.9439 B( 32-C , 33-C ) :   0.9089 B( 32-C , 39-H ) :   0.9434 
B( 32-C , 40-H ) :   0.9524 B( 33-C , 34-C ) :   0.8919 B( 33-C , 41-H ) :   0.9553 
B( 33-C , 42-H ) :   0.9549 B( 34-C , 43-H ) :   0.9486 B( 34-C , 44-H ) :   0.9516 
B( 45-C , 46-C ) :   0.9173 B( 45-C , 49-C ) :   0.9186 B( 45-C , 50-H ) :   0.9593 
B( 45-C , 51-H ) :   0.9515 B( 46-C , 47-C ) :   0.9215 B( 46-C , 52-H ) :   0.9487 
B( 46-C , 53-H ) :   0.9563 B( 47-C , 48-C ) :   0.8929 B( 47-C , 54-H ) :   0.9532 
B( 47-C , 55-H ) :   0.9531 B( 48-C , 49-C ) :   0.9030 B( 48-C , 56-H ) :   0.9583 
B( 48-C , 57-H ) :   0.9483 B( 49-C , 58-H ) :   0.9491 B( 49-C , 59-H ) :   0.9485 
B( 60-C , 61-C ) :   0.9078 B( 60-C , 64-C ) :   0.9183 B( 60-C , 65-H ) :   0.9527 
B( 60-C , 66-H ) :   0.9488 B( 61-C , 62-C ) :   0.9327 B( 61-C , 67-H ) :   0.9491 
B( 61-C , 68-H ) :   0.9489 B( 62-C , 63-C ) :   0.8983 B( 62-C , 69-H ) :   0.9500 
B( 62-C , 70-H ) :   0.9468 B( 63-C , 64-C ) :   0.9074 B( 63-C , 71-H ) :   0.9447 
B( 63-C , 72-H ) :   0.9508 B( 64-C , 73-H ) :   0.9456 B( 64-C , 74-H ) :   0.9504 
B( 75-C , 76-C ) :   0.9151 B( 75-C , 79-C ) :   0.9093 B( 75-C , 80-H ) :   0.9503 
B( 75-C , 81-H ) :   0.9539 B( 76-C , 77-C ) :   0.9175 B( 76-C , 82-H ) :   0.9548 
B( 76-C , 83-H ) :   0.9546 B( 77-C , 78-C ) :   0.9195 B( 77-C , 84-H ) :   0.9486 
B( 77-C , 85-H ) :   0.9549 B( 78-C , 79-C ) :   0.8993 B( 78-C , 86-H ) :   0.9358 
B( 78-C , 87-H ) :   0.9489 B( 79-C , 88-H ) :   0.9616 B( 79-C , 89-H ) :   0.9511 



                *******************************************
                * 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 :   -0.211512
   1 C :   -0.213074
   2 C :   -0.228851
   3 C :   -0.161832
   4 C :   -0.241610
   5 H :    0.113887
   6 H :    0.112977
   7 H :    0.111696
   8 H :    0.110479
   9 H :    0.105825
  10 H :    0.117363
  11 H :    0.110315
  12 H :    0.081342
  13 H :    0.087580
  14 H :    0.095266
  15 C :   -0.217140
  16 C :   -0.222689
  17 C :   -0.265951
  18 C :   -0.249861
  19 C :   -0.203188
  20 H :    0.111852
  21 H :    0.116090
  22 H :    0.116816
  23 H :    0.111624
  24 H :    0.118076
  25 H :    0.131641
  26 H :    0.120399
  27 H :    0.116851
  28 H :    0.111331
  29 H :    0.116217
  30 C :   -0.210733
  31 C :   -0.241343
  32 C :   -0.232008
  33 C :   -0.209735
  34 C :   -0.232348
  35 H :    0.116003
  36 H :    0.112764
  37 H :    0.101174
  38 H :    0.121205
  39 H :    0.117012
  40 H :    0.111007
  41 H :    0.113489
  42 H :    0.113526
  43 H :    0.111930
  44 H :    0.111411
  45 C :   -0.199268
  46 C :   -0.206782
  47 C :   -0.202935
  48 C :   -0.258141
  49 C :   -0.226648
  50 H :    0.105497
  51 H :    0.112516
  52 H :    0.113563
  53 H :    0.097997
  54 H :    0.111664
  55 H :    0.107817
  56 H :    0.103566
  57 H :    0.126431
  58 H :    0.110682
  59 H :    0.105378
  60 C :   -0.247065
  61 C :   -0.154798
  62 C :   -0.222307
  63 C :   -0.229523
  64 C :   -0.206081
  65 H :    0.099363
  66 H :    0.111368
  67 H :    0.094211
  68 H :    0.107373
  69 H :    0.106669
  70 H :    0.110994
  71 H :    0.103952
  72 H :    0.107318
  73 H :    0.109216
  74 H :    0.111424
  75 C :   -0.237791
  76 C :   -0.187167
  77 C :   -0.223826
  78 C :   -0.205348
  79 C :   -0.213491
  80 H :    0.116951
  81 H :    0.109556
  82 H :    0.105008
  83 H :    0.110186
  84 H :    0.111895
  85 H :    0.108131
  86 H :    0.095919
  87 H :    0.100383
  88 H :    0.081544
  89 H :    0.119326
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.258760
   1 C :   -0.258305
   2 C :   -0.255502
   3 C :   -0.261638
   4 C :   -0.257707
   5 H :    0.127003
   6 H :    0.127230
   7 H :    0.131388
   8 H :    0.131639
   9 H :    0.140141
  10 H :    0.131693
  11 H :    0.138090
  12 H :    0.117542
  13 H :    0.141963
  14 H :    0.115152
  15 C :   -0.261021
  16 C :   -0.265859
  17 C :   -0.293144
  18 C :   -0.263783
  19 C :   -0.243961
  20 H :    0.132381
  21 H :    0.134015
  22 H :    0.137797
  23 H :    0.136438
  24 H :    0.136995
  25 H :    0.136624
  26 H :    0.132176
  27 H :    0.131396
  28 H :    0.122715
  29 H :    0.119156
  30 C :   -0.268555
  31 C :   -0.251135
  32 C :   -0.268113
  33 C :   -0.267301
  34 C :   -0.246436
  35 H :    0.123604
  36 H :    0.132614
  37 H :    0.126955
  38 H :    0.128495
  39 H :    0.135058
  40 H :    0.136438
  41 H :    0.123521
  42 H :    0.136231
  43 H :    0.124402
  44 H :    0.125382
  45 C :   -0.261356
  46 C :   -0.265642
  47 C :   -0.260588
  48 C :   -0.278675
  49 C :   -0.269303
  50 H :    0.125295
  51 H :    0.132334
  52 H :    0.126897
  53 H :    0.142631
  54 H :    0.130224
  55 H :    0.133921
  56 H :    0.134410
  57 H :    0.132028
  58 H :    0.136186
  59 H :    0.139381
  60 C :   -0.288099
  61 C :   -0.291377
  62 C :   -0.277184
  63 C :   -0.268103
  64 C :   -0.256287
  65 H :    0.140605
  66 H :    0.135337
  67 H :    0.141590
  68 H :    0.144506
  69 H :    0.144306
  70 H :    0.139320
  71 H :    0.132083
  72 H :    0.136458
  73 H :    0.130779
  74 H :    0.137603
  75 C :   -0.250306
  76 C :   -0.261014
  77 C :   -0.271501
  78 C :   -0.268962
  79 C :   -0.272279
  80 H :    0.127727
  81 H :    0.133001
  82 H :    0.133624
  83 H :    0.130000
  84 H :    0.132019
  85 H :    0.134761
  86 H :    0.149162
  87 H :    0.135272
  88 H :    0.131334
  89 H :    0.124872

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.772949  s :     2.772949
      pz      :     1.012710  p :     3.026521
      px      :     1.024008
      py      :     0.989803
      dz2     :     0.095535  d :     0.413860
      dxz     :     0.080557
      dyz     :     0.072081
      dx2y2   :     0.063714
      dxy     :     0.101973
      f0      :     0.005819  f :     0.045431
      f+1     :     0.007223
      f-1     :     0.007544
      f+2     :     0.007040
      f-2     :     0.005145
      f+3     :     0.005153
      f-3     :     0.007507
  1 C s       :     2.781124  s :     2.781124
      pz      :     1.010388  p :     3.027794
      px      :     1.018751
      py      :     0.998656
      dz2     :     0.079307  d :     0.403158
      dxz     :     0.068346
      dyz     :     0.104724
      dx2y2   :     0.086788
      dxy     :     0.063993
      f0      :     0.008031  f :     0.046228
      f+1     :     0.005096
      f-1     :     0.007528
      f+2     :     0.005847
      f-2     :     0.008325
      f+3     :     0.006436
      f-3     :     0.004965
  2 C s       :     2.790948  s :     2.790948
      pz      :     1.008633  p :     3.014552
      px      :     1.015582
      py      :     0.990337
      dz2     :     0.075088  d :     0.405368
      dxz     :     0.071602
      dyz     :     0.087407
      dx2y2   :     0.085128
      dxy     :     0.086143
      f0      :     0.003955  f :     0.044633
      f+1     :     0.005731
      f-1     :     0.008433
      f+2     :     0.006969
      f-2     :     0.006145
      f+3     :     0.005634
      f-3     :     0.007766
  3 C s       :     2.768303  s :     2.768303
      pz      :     1.006857  p :     3.035182
      px      :     1.020752
      py      :     1.007573
      dz2     :     0.072885  d :     0.411517
      dxz     :     0.088842
      dyz     :     0.102430
      dx2y2   :     0.052366
      dxy     :     0.094995
      f0      :     0.008281  f :     0.046636
      f+1     :     0.004606
      f-1     :     0.007284
      f+2     :     0.008661
      f-2     :     0.006790
      f+3     :     0.005731
      f-3     :     0.005284
  4 C s       :     2.779245  s :     2.779245
      pz      :     1.025169  p :     3.026253
      px      :     1.004563
      py      :     0.996521
      dz2     :     0.089666  d :     0.407190
      dxz     :     0.045303
      dyz     :     0.096217
      dx2y2   :     0.104416
      dxy     :     0.071588
      f0      :     0.005129  f :     0.045019
      f+1     :     0.005199
      f-1     :     0.007647
      f+2     :     0.006820
      f-2     :     0.006328
      f+3     :     0.007296
      f-3     :     0.006600
  5 H s       :     0.802970  s :     0.802970
      pz      :     0.031299  p :     0.070027
      px      :     0.022032
      py      :     0.016696
  6 H s       :     0.803476  s :     0.803476
      pz      :     0.016060  p :     0.069294
      px      :     0.026957
      py      :     0.026277
  7 H s       :     0.803217  s :     0.803217
      pz      :     0.022436  p :     0.065395
      px      :     0.017929
      py      :     0.025030
  8 H s       :     0.802296  s :     0.802296
      pz      :     0.015503  p :     0.066065
      px      :     0.035271
      py      :     0.015291
  9 H s       :     0.797401  s :     0.797401
      pz      :     0.027665  p :     0.062459
      px      :     0.020124
      py      :     0.014669
 10 H s       :     0.805253  s :     0.805253
      pz      :     0.014837  p :     0.063054
      px      :     0.031774
      py      :     0.016443
 11 H s       :     0.796132  s :     0.796132
      pz      :     0.022596  p :     0.065778
      px      :     0.025666
      py      :     0.017516
 12 H s       :     0.807358  s :     0.807358
      pz      :     0.021369  p :     0.075100
      px      :     0.024302
      py      :     0.029429
 13 H s       :     0.800488  s :     0.800488
      pz      :     0.013504  p :     0.057549
      px      :     0.031208
      py      :     0.012838
 14 H s       :     0.807453  s :     0.807453
      pz      :     0.035840  p :     0.077395
      px      :     0.019088
      py      :     0.022467
 15 C s       :     2.785991  s :     2.785991
      pz      :     1.000314  p :     3.019690
      px      :     1.020669
      py      :     0.998708
      dz2     :     0.090322  d :     0.410915
      dxz     :     0.075821
      dyz     :     0.089248
      dx2y2   :     0.059574
      dxy     :     0.095949
      f0      :     0.006682  f :     0.044425
      f+1     :     0.005423
      f-1     :     0.008674
      f+2     :     0.006768
      f-2     :     0.005336
      f+3     :     0.004546
      f-3     :     0.006996
 16 C s       :     2.789822  s :     2.789822
      pz      :     1.003895  p :     3.017869
      px      :     1.016379
      py      :     0.997595
      dz2     :     0.068892  d :     0.413146
      dxz     :     0.099905
      dyz     :     0.094978
      dx2y2   :     0.073524
      dxy     :     0.075848
      f0      :     0.010222  f :     0.045021
      f+1     :     0.004059
      f-1     :     0.007438
      f+2     :     0.007688
      f-2     :     0.004845
      f+3     :     0.005359
      f-3     :     0.005410
 17 C s       :     2.776930  s :     2.776930
      pz      :     1.012330  p :     3.031049
      px      :     1.011218
      py      :     1.007501
      dz2     :     0.116564  d :     0.436627
      dxz     :     0.095665
      dyz     :     0.077259
      dx2y2   :     0.110755
      dxy     :     0.036384
      f0      :     0.008353  f :     0.048538
      f+1     :     0.008219
      f-1     :     0.008521
      f+2     :     0.006596
      f-2     :     0.008321
      f+3     :     0.004557
      f-3     :     0.003971
 18 C s       :     2.779365  s :     2.779365
      pz      :     1.007396  p :     3.030674
      px      :     1.023493
      py      :     0.999785
      dz2     :     0.086163  d :     0.408029
      dxz     :     0.086587
      dyz     :     0.074731
      dx2y2   :     0.070034
      dxy     :     0.090514
      f0      :     0.005752  f :     0.045715
      f+1     :     0.007724
      f-1     :     0.006395
      f+2     :     0.008439
      f-2     :     0.005671
      f+3     :     0.004613
      f-3     :     0.007122
 19 C s       :     2.767856  s :     2.767856
      pz      :     1.001459  p :     3.036157
      px      :     1.033861
      py      :     1.000837
      dz2     :     0.079276  d :     0.396567
      dxz     :     0.066772
      dyz     :     0.113339
      dx2y2   :     0.092992
      dxy     :     0.044188
      f0      :     0.007940  f :     0.043382
      f+1     :     0.006405
      f-1     :     0.006942
      f+2     :     0.006063
      f-2     :     0.005791
      f+3     :     0.005887
      f-3     :     0.004354
 20 H s       :     0.804666  s :     0.804666
      pz      :     0.013100  p :     0.062953
      px      :     0.029596
      py      :     0.020258
 21 H s       :     0.801832  s :     0.801832
      pz      :     0.026927  p :     0.064153
      px      :     0.020349
      py      :     0.016877
 22 H s       :     0.800284  s :     0.800284
      pz      :     0.017737  p :     0.061919
      px      :     0.024994
      py      :     0.019188
 23 H s       :     0.800181  s :     0.800181
      pz      :     0.019959  p :     0.063381
      px      :     0.029462
      py      :     0.013960
 24 H s       :     0.797356  s :     0.797356
      pz      :     0.015311  p :     0.065649
      px      :     0.014284
      py      :     0.036054
 25 H s       :     0.802102  s :     0.802102
      pz      :     0.014538  p :     0.061274
      px      :     0.033091
      py      :     0.013644
 26 H s       :     0.803698  s :     0.803698
      pz      :     0.015769  p :     0.064125
      px      :     0.026752
      py      :     0.021605
 27 H s       :     0.801621  s :     0.801621
      pz      :     0.029622  p :     0.066983
      px      :     0.021275
      py      :     0.016086
 28 H s       :     0.799593  s :     0.799593
      pz      :     0.021266  p :     0.077692
      px      :     0.037615
      py      :     0.018811
 29 H s       :     0.808285  s :     0.808285
      pz      :     0.024956  p :     0.072560
      px      :     0.017482
      py      :     0.030121
 30 C s       :     2.783937  s :     2.783937
      pz      :     1.023074  p :     3.036320
      px      :     1.012571
      py      :     1.000675
      dz2     :     0.092492  d :     0.403838
      dxz     :     0.083224
      dyz     :     0.055977
      dx2y2   :     0.067583
      dxy     :     0.104561
      f0      :     0.005360  f :     0.044459
      f+1     :     0.007290
      f-1     :     0.005150
      f+2     :     0.006123
      f-2     :     0.007132
      f+3     :     0.006320
      f-3     :     0.007083
 31 C s       :     2.814025  s :     2.814025
      pz      :     1.020348  p :     3.025932
      px      :     1.009415
      py      :     0.996169
      dz2     :     0.068229  d :     0.372158
      dxz     :     0.060581
      dyz     :     0.074866
      dx2y2   :     0.089292
      dxy     :     0.079190
      f0      :     0.004438  f :     0.039020
      f+1     :     0.003575
      f-1     :     0.005779
      f+2     :     0.005098
      f-2     :     0.006082
      f+3     :     0.006216
      f-3     :     0.007832
 32 C s       :     2.792570  s :     2.792570
      pz      :     1.007818  p :     3.022797
      px      :     1.016244
      py      :     0.998735
      dz2     :     0.051087  d :     0.407955
      dxz     :     0.085914
      dyz     :     0.106155
      dx2y2   :     0.075170
      dxy     :     0.089628
      f0      :     0.004418  f :     0.044791
      f+1     :     0.008020
      f-1     :     0.005961
      f+2     :     0.005136
      f-2     :     0.006383
      f+3     :     0.009007
      f-3     :     0.005867
 33 C s       :     2.768506  s :     2.768506
      pz      :     1.027430  p :     3.038533
      px      :     1.029241
      py      :     0.981861
      dz2     :     0.102272  d :     0.413749
      dxz     :     0.047775
      dyz     :     0.066137
      dx2y2   :     0.097121
      dxy     :     0.100444
      f0      :     0.006284  f :     0.046513
      f+1     :     0.003629
      f-1     :     0.004759
      f+2     :     0.008155
      f-2     :     0.008177
      f+3     :     0.007516
      f-3     :     0.007995
 34 C s       :     2.792227  s :     2.792227
      pz      :     1.016633  p :     3.027559
      px      :     1.028414
      py      :     0.982512
      dz2     :     0.070265  d :     0.384566
      dxz     :     0.065091
      dyz     :     0.101317
      dx2y2   :     0.074643
      dxy     :     0.073250
      f0      :     0.006185  f :     0.042085
      f+1     :     0.005138
      f-1     :     0.006821
      f+2     :     0.005918
      f-2     :     0.005916
      f+3     :     0.005270
      f-3     :     0.006835
 35 H s       :     0.806558  s :     0.806558
      pz      :     0.033319  p :     0.069838
      px      :     0.020415
      py      :     0.016104
 36 H s       :     0.801009  s :     0.801009
      pz      :     0.015651  p :     0.066378
      px      :     0.024355
      py      :     0.026372
 37 H s       :     0.810171  s :     0.810171
      pz      :     0.017137  p :     0.062874
      px      :     0.031326
      py      :     0.014411
 38 H s       :     0.808599  s :     0.808599
      pz      :     0.033097  p :     0.062906
      px      :     0.014251
      py      :     0.015559
 39 H s       :     0.802511  s :     0.802511
      pz      :     0.024899  p :     0.062431
      px      :     0.019252
      py      :     0.018280
 40 H s       :     0.801901  s :     0.801901
      pz      :     0.021989  p :     0.061661
      px      :     0.015934
      py      :     0.023738
 41 H s       :     0.802445  s :     0.802445
      pz      :     0.039251  p :     0.074034
      px      :     0.017216
      py      :     0.017567
 42 H s       :     0.795278  s :     0.795278
      pz      :     0.018058  p :     0.068491
      px      :     0.030225
      py      :     0.020207
 43 H s       :     0.809582  s :     0.809582
      pz      :     0.027398  p :     0.066016
      px      :     0.015963
      py      :     0.022654
 44 H s       :     0.804631  s :     0.804631
      pz      :     0.020141  p :     0.069987
      px      :     0.031629
      py      :     0.018217
 45 C s       :     2.757442  s :     2.757442
      pz      :     1.012382  p :     3.026668
      px      :     1.014436
      py      :     0.999849
      dz2     :     0.090442  d :     0.427387
      dxz     :     0.080043
      dyz     :     0.086089
      dx2y2   :     0.062047
      dxy     :     0.108765
      f0      :     0.006195  f :     0.049860
      f+1     :     0.006297
      f-1     :     0.008890
      f+2     :     0.007419
      f-2     :     0.006365
      f+3     :     0.005477
      f-3     :     0.009217
 46 C s       :     2.765707  s :     2.765707
      pz      :     1.002384  p :     3.012893
      px      :     1.010316
      py      :     1.000192
      dz2     :     0.100100  d :     0.437265
      dxz     :     0.043057
      dyz     :     0.077127
      dx2y2   :     0.120105
      dxy     :     0.096876
      f0      :     0.007211  f :     0.049777
      f+1     :     0.004057
      f-1     :     0.005162
      f+2     :     0.007303
      f-2     :     0.007932
      f+3     :     0.009423
      f-3     :     0.008688
 47 C s       :     2.766959  s :     2.766959
      pz      :     1.007895  p :     3.020432
      px      :     1.015708
      py      :     0.996829
      dz2     :     0.078180  d :     0.424823
      dxz     :     0.095220
      dyz     :     0.089314
      dx2y2   :     0.073709
      dxy     :     0.088401
      f0      :     0.007009  f :     0.048374
      f+1     :     0.006854
      f-1     :     0.007259
      f+2     :     0.006693
      f-2     :     0.006750
      f+3     :     0.008100
      f-3     :     0.005710
 48 C s       :     2.766059  s :     2.766059
      pz      :     1.008697  p :     3.029366
      px      :     1.015144
      py      :     1.005526
      dz2     :     0.097590  d :     0.434033
      dxz     :     0.053113
      dyz     :     0.097417
      dx2y2   :     0.105082
      dxy     :     0.080831
      f0      :     0.005713  f :     0.049216
      f+1     :     0.006907
      f-1     :     0.007271
      f+2     :     0.007141
      f-2     :     0.007358
      f+3     :     0.009214
      f-3     :     0.005611
 49 C s       :     2.773281  s :     2.773281
      pz      :     1.008402  p :     3.015708
      px      :     1.005165
      py      :     1.002140
      dz2     :     0.087689  d :     0.431344
      dxz     :     0.071695
      dyz     :     0.093995
      dx2y2   :     0.070913
      dxy     :     0.107051
      f0      :     0.006479  f :     0.048970
      f+1     :     0.006404
      f-1     :     0.007509
      f+2     :     0.008089
      f-2     :     0.006179
      f+3     :     0.005380
      f-3     :     0.008930
 50 H s       :     0.801271  s :     0.801271
      pz      :     0.030206  p :     0.073435
      px      :     0.023400
      py      :     0.019829
 51 H s       :     0.801151  s :     0.801151
      pz      :     0.014946  p :     0.066515
      px      :     0.028614
      py      :     0.022955
 52 H s       :     0.804546  s :     0.804546
      pz      :     0.017430  p :     0.068557
      px      :     0.035719
      py      :     0.015407
 53 H s       :     0.795533  s :     0.795533
      pz      :     0.034059  p :     0.061836
      px      :     0.013501
      py      :     0.014275
 54 H s       :     0.801066  s :     0.801066
      pz      :     0.019184  p :     0.068711
      px      :     0.019665
      py      :     0.029862
 55 H s       :     0.802255  s :     0.802255
      pz      :     0.026293  p :     0.063825
      px      :     0.021201
      py      :     0.016331
 56 H s       :     0.798625  s :     0.798625
      pz      :     0.031290  p :     0.066965
      px      :     0.018599
      py      :     0.017075
 57 H s       :     0.802715  s :     0.802715
      pz      :     0.015018  p :     0.065257
      px      :     0.036050
      py      :     0.014189
 58 H s       :     0.800587  s :     0.800587
      pz      :     0.028204  p :     0.063227
      px      :     0.018923
      py      :     0.016100
 59 H s       :     0.799668  s :     0.799668
      pz      :     0.013443  p :     0.060951
      px      :     0.028915
      py      :     0.018593
 60 C s       :     2.762872  s :     2.762872
      pz      :     1.001859  p :     3.008095
      px      :     1.012794
      py      :     0.993442
      dz2     :     0.088278  d :     0.464184
      dxz     :     0.077403
      dyz     :     0.065067
      dx2y2   :     0.121416
      dxy     :     0.112020
      f0      :     0.007783  f :     0.052948
      f+1     :     0.004987
      f-1     :     0.003084
      f+2     :     0.008517
      f-2     :     0.007323
      f+3     :     0.008964
      f-3     :     0.012290
 61 C s       :     2.744031  s :     2.744031
      pz      :     1.001818  p :     3.014915
      px      :     1.010678
      py      :     1.002419
      dz2     :     0.091856  d :     0.474760
      dxz     :     0.109340
      dyz     :     0.081103
      dx2y2   :     0.082715
      dxy     :     0.109746
      f0      :     0.007837  f :     0.057671
      f+1     :     0.008700
      f-1     :     0.006877
      f+2     :     0.008014
      f-2     :     0.008518
      f+3     :     0.009901
      f-3     :     0.007826
 62 C s       :     2.762578  s :     2.762578
      pz      :     1.008124  p :     3.019013
      px      :     0.994501
      py      :     1.016389
      dz2     :     0.113265  d :     0.442611
      dxz     :     0.075318
      dyz     :     0.072981
      dx2y2   :     0.069056
      dxy     :     0.111991
      f0      :     0.007844  f :     0.052982
      f+1     :     0.006759
      f-1     :     0.007667
      f+2     :     0.007337
      f-2     :     0.007898
      f+3     :     0.009187
      f-3     :     0.006290
 63 C s       :     2.779425  s :     2.779425
      pz      :     1.007330  p :     3.016215
      px      :     0.998453
      py      :     1.010433
      dz2     :     0.086093  d :     0.424687
      dxz     :     0.110015
      dyz     :     0.042200
      dx2y2   :     0.113395
      dxy     :     0.072983
      f0      :     0.005265  f :     0.047777
      f+1     :     0.007553
      f-1     :     0.004995
      f+2     :     0.007192
      f-2     :     0.008065
      f+3     :     0.006457
      f-3     :     0.008249
 64 C s       :     2.778342  s :     2.778342
      pz      :     1.006622  p :     3.018862
      px      :     1.004606
      py      :     1.007635
      dz2     :     0.076768  d :     0.411218
      dxz     :     0.067040
      dyz     :     0.104318
      dx2y2   :     0.086517
      dxy     :     0.076575
      f0      :     0.005850  f :     0.047866
      f+1     :     0.006093
      f-1     :     0.007342
      f+2     :     0.006473
      f-2     :     0.006739
      f+3     :     0.006340
      f-3     :     0.009028
 65 H s       :     0.797830  s :     0.797830
      pz      :     0.033793  p :     0.061565
      px      :     0.014028
      py      :     0.013744
 66 H s       :     0.801880  s :     0.801880
      pz      :     0.017423  p :     0.062783
      px      :     0.014093
      py      :     0.031267
 67 H s       :     0.788947  s :     0.788947
      pz      :     0.018056  p :     0.069463
      px      :     0.019468
      py      :     0.031939
 68 H s       :     0.794276  s :     0.794276
      pz      :     0.026763  p :     0.061218
      px      :     0.017849
      py      :     0.016605
 69 H s       :     0.794106  s :     0.794106
      pz      :     0.032179  p :     0.061588
      px      :     0.013710
      py      :     0.015699
 70 H s       :     0.796765  s :     0.796765
      pz      :     0.015164  p :     0.063914
      px      :     0.024315
      py      :     0.024435
 71 H s       :     0.805165  s :     0.805165
      pz      :     0.030686  p :     0.062753
      px      :     0.017780
      py      :     0.014287
 72 H s       :     0.798987  s :     0.798987
      pz      :     0.014979  p :     0.064555
      px      :     0.014153
      py      :     0.035422
 73 H s       :     0.800992  s :     0.800992
      pz      :     0.017949  p :     0.068230
      px      :     0.031540
      py      :     0.018740
 74 H s       :     0.800676  s :     0.800676
      pz      :     0.027519  p :     0.061721
      px      :     0.013010
      py      :     0.021191
 75 C s       :     2.777899  s :     2.777899
      pz      :     0.999953  p :     3.026649
      px      :     1.022728
      py      :     1.003967
      dz2     :     0.089110  d :     0.399901
      dxz     :     0.067177
      dyz     :     0.099592
      dx2y2   :     0.087801
      dxy     :     0.056221
      f0      :     0.006951  f :     0.045857
      f+1     :     0.006756
      f-1     :     0.007826
      f+2     :     0.005701
      f-2     :     0.009562
      f+3     :     0.005675
      f-3     :     0.003386
 76 C s       :     2.766284  s :     2.766284
      pz      :     0.995340  p :     3.023373
      px      :     1.020650
      py      :     1.007384
      dz2     :     0.085555  d :     0.423617
      dxz     :     0.096763
      dyz     :     0.084065
      dx2y2   :     0.065688
      dxy     :     0.091546
      f0      :     0.008079  f :     0.047740
      f+1     :     0.006019
      f-1     :     0.007708
      f+2     :     0.007552
      f-2     :     0.004999
      f+3     :     0.005077
      f-3     :     0.008306
 77 C s       :     2.772331  s :     2.772331
      pz      :     1.000728  p :     3.021527
      px      :     1.017396
      py      :     1.003403
      dz2     :     0.094423  d :     0.429788
      dxz     :     0.045534
      dyz     :     0.110613
      dx2y2   :     0.108885
      dxy     :     0.070333
      f0      :     0.006468  f :     0.047855
      f+1     :     0.006728
      f-1     :     0.007432
      f+2     :     0.004927
      f-2     :     0.008437
      f+3     :     0.006297
      f-3     :     0.007566
 78 C s       :     2.791605  s :     2.791605
      pz      :     1.006244  p :     3.020515
      px      :     1.024371
      py      :     0.989900
      dz2     :     0.087254  d :     0.411954
      dxz     :     0.068951
      dyz     :     0.104490
      dx2y2   :     0.038794
      dxy     :     0.112466
      f0      :     0.008564  f :     0.044888
      f+1     :     0.003924
      f-1     :     0.008206
      f+2     :     0.008360
      f-2     :     0.006405
      f+3     :     0.004138
      f-3     :     0.005291
 79 C s       :     2.771610  s :     2.771610
      pz      :     1.001214  p :     3.026738
      px      :     1.024262
      py      :     1.001262
      dz2     :     0.061256  d :     0.427751
      dxz     :     0.110403
      dyz     :     0.098364
      dx2y2   :     0.082514
      dxy     :     0.075214
      f0      :     0.006283  f :     0.046180
      f+1     :     0.003559
      f-1     :     0.010459
      f+2     :     0.006943
      f-2     :     0.006043
      f+3     :     0.005610
      f-3     :     0.007283
 80 H s       :     0.805742  s :     0.805742
      pz      :     0.014111  p :     0.066531
      px      :     0.037169
      py      :     0.015252
 81 H s       :     0.801008  s :     0.801008
      pz      :     0.019479  p :     0.065991
      px      :     0.018862
      py      :     0.027650
 82 H s       :     0.798735  s :     0.798735
      pz      :     0.016328  p :     0.067640
      px      :     0.026140
      py      :     0.025172
 83 H s       :     0.801197  s :     0.801197
      pz      :     0.027693  p :     0.068803
      px      :     0.025173
      py      :     0.015936
 84 H s       :     0.803503  s :     0.803503
      pz      :     0.014429  p :     0.064479
      px      :     0.035649
      py      :     0.014400
 85 H s       :     0.800166  s :     0.800166
      pz      :     0.028645  p :     0.065072
      px      :     0.015629
      py      :     0.020798
 86 H s       :     0.788650  s :     0.788650
      pz      :     0.018161  p :     0.062188
      px      :     0.021799
      py      :     0.022227
 87 H s       :     0.803214  s :     0.803214
      pz      :     0.013818  p :     0.061515
      px      :     0.026659
      py      :     0.021037
 88 H s       :     0.801057  s :     0.801057
      pz      :     0.023455  p :     0.067610
      px      :     0.027910
      py      :     0.016244
 89 H s       :     0.804085  s :     0.804085
      pz      :     0.024191  p :     0.071043
      px      :     0.029325
      py      :     0.017528


                      *****************************
                      * 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      6.2115     6.0000    -0.2115     3.9742     3.6596     0.3146
  1 C      6.2131     6.0000    -0.2131     3.9991     3.6855     0.3136
  2 C      6.2289     6.0000    -0.2289     3.9836     3.6615     0.3220
  3 C      6.1618     6.0000    -0.1618     3.9772     3.6674     0.3098
  4 C      6.2416     6.0000    -0.2416     3.9778     3.6543     0.3235
  5 H      0.8861     1.0000     0.1139     0.9767     0.9268     0.0499
  6 H      0.8870     1.0000     0.1130     0.9757     0.9264     0.0494
  7 H      0.8883     1.0000     0.1117     0.9790     0.9292     0.0499
  8 H      0.8895     1.0000     0.1105     0.9808     0.9304     0.0503
  9 H      0.8942     1.0000     0.1058     0.9761     0.9234     0.0527
 10 H      0.8826     1.0000     0.1174     0.9796     0.9281     0.0515
 11 H      0.8897     1.0000     0.1103     0.9756     0.9251     0.0506
 12 H      0.9187     1.0000     0.0813     1.0161     0.9644     0.0516
 13 H      0.9124     1.0000     0.0876     0.9737     0.9167     0.0570
 14 H      0.9047     1.0000     0.0953     0.9921     0.9417     0.0504
 15 C      6.2171     6.0000    -0.2171     4.0037     3.6807     0.3231
 16 C      6.2227     6.0000    -0.2227     3.9908     3.6616     0.3292
 17 C      6.2660     6.0000    -0.2660     4.0043     3.6788     0.3255
 18 C      6.2499     6.0000    -0.2499     3.9828     3.6617     0.3211
 19 C      6.2032     6.0000    -0.2032     4.0044     3.6902     0.3142
 20 H      0.8881     1.0000     0.1119     0.9799     0.9280     0.0519
 21 H      0.8839     1.0000     0.1161     0.9863     0.9349     0.0514
 22 H      0.8832     1.0000     0.1168     0.9853     0.9335     0.0518
 23 H      0.8884     1.0000     0.1116     0.9778     0.9255     0.0523
 24 H      0.8819     1.0000     0.1181     0.9724     0.9211     0.0513
 25 H      0.8684     1.0000     0.1316     0.9622     0.9113     0.0509
 26 H      0.8796     1.0000     0.1204     0.9717     0.9214     0.0503
 27 H      0.8831     1.0000     0.1169     0.9760     0.9252     0.0508
 28 H      0.8887     1.0000     0.1113     0.9798     0.9320     0.0477
 29 H      0.8838     1.0000     0.1162     0.9794     0.9314     0.0480
 30 C      6.2107     6.0000    -0.2107     3.9797     3.6605     0.3192
 31 C      6.2413     6.0000    -0.2413     3.9666     3.6346     0.3320
 32 C      6.2320     6.0000    -0.2320     3.9857     3.6636     0.3221
 33 C      6.2097     6.0000    -0.2097     3.9613     3.6511     0.3102
 34 C      6.2323     6.0000    -0.2323     3.9843     3.6593     0.3249
 35 H      0.8840     1.0000     0.1160     0.9767     0.9285     0.0482
 36 H      0.8872     1.0000     0.1128     0.9741     0.9230     0.0511
 37 H      0.8988     1.0000     0.1012     0.9860     0.9316     0.0544
 38 H      0.8788     1.0000     0.1212     0.9750     0.9238     0.0512
 39 H      0.8830     1.0000     0.1170     0.9772     0.9250     0.0522
 40 H      0.8890     1.0000     0.1110     0.9756     0.9231     0.0525
 41 H      0.8865     1.0000     0.1135     0.9809     0.9327     0.0482
 42 H      0.8865     1.0000     0.1135     0.9743     0.9240     0.0503
 43 H      0.8881     1.0000     0.1119     0.9819     0.9302     0.0517
 44 H      0.8886     1.0000     0.1114     0.9787     0.9291     0.0495
 45 C      6.1993     6.0000    -0.1993     4.0054     3.7001     0.3053
 46 C      6.2068     6.0000    -0.2068     3.9929     3.6824     0.3105
 47 C      6.2029     6.0000    -0.2029     3.9902     3.6795     0.3107
 48 C      6.2581     6.0000    -0.2581     3.9812     3.6662     0.3150
 49 C      6.2266     6.0000    -0.2266     3.9833     3.6678     0.3154
 50 H      0.8945     1.0000     0.1055     0.9790     0.9310     0.0480
 51 H      0.8875     1.0000     0.1125     0.9815     0.9321     0.0494
 52 H      0.8864     1.0000     0.1136     0.9772     0.9283     0.0489
 53 H      0.9020     1.0000     0.0980     0.9780     0.9249     0.0532
 54 H      0.8883     1.0000     0.1117     0.9798     0.9305     0.0493
 55 H      0.8922     1.0000     0.1078     0.9775     0.9264     0.0511
 56 H      0.8964     1.0000     0.1036     0.9720     0.9204     0.0516
 57 H      0.8736     1.0000     0.1264     0.9682     0.9176     0.0505
 58 H      0.8893     1.0000     0.1107     0.9759     0.9247     0.0512
 59 H      0.8946     1.0000     0.1054     0.9778     0.9250     0.0528
 60 C      6.2471     6.0000    -0.2471     3.9907     3.6760     0.3147
 61 C      6.1548     6.0000    -0.1548     3.9832     3.6833     0.2999
 62 C      6.2223     6.0000    -0.2223     4.0104     3.6970     0.3135
 63 C      6.2295     6.0000    -0.2295     3.9676     3.6463     0.3213
 64 C      6.2061     6.0000    -0.2061     4.0013     3.6861     0.3152
 65 H      0.9006     1.0000     0.0994     0.9767     0.9231     0.0536
 66 H      0.8886     1.0000     0.1114     0.9749     0.9234     0.0515
 67 H      0.9058     1.0000     0.0942     0.9877     0.9380     0.0497
 68 H      0.8926     1.0000     0.1074     0.9760     0.9254     0.0506
 69 H      0.8933     1.0000     0.1067     0.9825     0.9308     0.0518
 70 H      0.8890     1.0000     0.1110     0.9791     0.9288     0.0504
 71 H      0.8960     1.0000     0.1040     0.9818     0.9292     0.0526
 72 H      0.8927     1.0000     0.1073     0.9802     0.9284     0.0518
 73 H      0.8908     1.0000     0.1092     0.9840     0.9346     0.0494
 74 H      0.8886     1.0000     0.1114     0.9773     0.9264     0.0509
 75 C      6.2378     6.0000    -0.2378     4.0175     3.7025     0.3150
 76 C      6.1872     6.0000    -0.1872     3.9782     3.6697     0.3085
 77 C      6.2238     6.0000    -0.2238     4.0161     3.7019     0.3142
 78 C      6.2053     6.0000    -0.2053     3.9766     3.6513     0.3253
 79 C      6.2135     6.0000    -0.2135     3.9746     3.6573     0.3173
 80 H      0.8830     1.0000     0.1170     0.9786     0.9292     0.0494
 81 H      0.8904     1.0000     0.1096     0.9749     0.9242     0.0507
 82 H      0.8950     1.0000     0.1050     0.9784     0.9280     0.0504
 83 H      0.8898     1.0000     0.1102     0.9789     0.9293     0.0496
 84 H      0.8881     1.0000     0.1119     0.9736     0.9228     0.0509
 85 H      0.8919     1.0000     0.1081     0.9777     0.9265     0.0512
 86 H      0.9041     1.0000     0.0959     0.9853     0.9297     0.0556
 87 H      0.8996     1.0000     0.1004     0.9760     0.9222     0.0539
 88 H      0.9185     1.0000     0.0815     0.9890     0.9364     0.0526
 89 H      0.8807     1.0000     0.1193     0.9714     0.9225     0.0489

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9261 B(  0-C ,  4-C ) :   0.8900 B(  0-C ,  5-H ) :   0.9403 
B(  0-C ,  6-H ) :   0.9457 B(  1-C ,  2-C ) :   0.9131 B(  1-C ,  7-H ) :   0.9431 
B(  1-C ,  8-H ) :   0.9353 B(  2-C ,  3-C ) :   0.9143 B(  2-C ,  9-H ) :   0.9408 
B(  2-C , 10-H ) :   0.9329 B(  3-C ,  4-C ) :   0.9166 B(  3-C , 11-H ) :   0.9365 
B(  3-C , 12-H ) :   0.9433 B(  4-C , 13-H ) :   0.9345 B(  4-C , 14-H ) :   0.9405 
B( 15-C , 16-C ) :   0.9250 B( 15-C , 19-C ) :   0.9229 B( 15-C , 20-H ) :   0.9326 
B( 15-C , 21-H ) :   0.9377 B( 16-C , 17-C ) :   0.9202 B( 16-C , 22-H ) :   0.9237 
B( 16-C , 23-H ) :   0.9275 B( 17-C , 18-C ) :   0.9211 B( 17-C , 24-H ) :   0.9324 
B( 17-C , 25-H ) :   0.9273 B( 18-C , 19-C ) :   0.9134 B( 18-C , 26-H ) :   0.9309 
B( 18-C , 27-H ) :   0.9415 B( 19-C , 28-H ) :   0.9457 B( 19-C , 29-H ) :   0.9389 
B( 30-C , 31-C ) :   0.9068 B( 30-C , 34-C ) :   0.9155 B( 30-C , 35-H ) :   0.9366 
B( 30-C , 36-H ) :   0.9415 B( 31-C , 32-C ) :   0.9003 B( 31-C , 37-H ) :   0.9374 
B( 31-C , 38-H ) :   0.9300 B( 32-C , 33-C ) :   0.9252 B( 32-C , 39-H ) :   0.9300 
B( 32-C , 40-H ) :   0.9399 B( 33-C , 34-C ) :   0.8926 B( 33-C , 41-H ) :   0.9438 
B( 33-C , 42-H ) :   0.9418 B( 34-C , 43-H ) :   0.9373 B( 34-C , 44-H ) :   0.9376 
B( 45-C , 46-C ) :   0.9216 B( 45-C , 49-C ) :   0.9260 B( 45-C , 50-H ) :   0.9488 
B( 45-C , 51-H ) :   0.9376 B( 46-C , 47-C ) :   0.9311 B( 46-C , 52-H ) :   0.9364 
B( 46-C , 53-H ) :   0.9421 B( 47-C , 48-C ) :   0.9036 B( 47-C , 54-H ) :   0.9398 
B( 47-C , 55-H ) :   0.9402 B( 48-C , 49-C ) :   0.9143 B( 48-C , 56-H ) :   0.9444 
B( 48-C , 57-H ) :   0.9344 B( 49-C , 58-H ) :   0.9362 B( 49-C , 59-H ) :   0.9349 
B( 60-C , 61-C ) :   0.9249 B( 60-C , 64-C ) :   0.9220 B( 60-C , 65-H ) :   0.9357 
B( 60-C , 66-H ) :   0.9336 B( 61-C , 62-C ) :   0.9391 B( 61-C , 67-H ) :   0.9378 
B( 61-C , 68-H ) :   0.9328 B( 62-C , 63-C ) :   0.9104 B( 62-C , 69-H ) :   0.9327 
B( 62-C , 70-H ) :   0.9346 B( 63-C , 64-C ) :   0.9181 B( 63-C , 71-H ) :   0.9316 
B( 63-C , 72-H ) :   0.9383 B( 64-C , 73-H ) :   0.9354 B( 64-C , 74-H ) :   0.9357 
B( 75-C , 76-C ) :   0.9231 B( 75-C , 79-C ) :   0.9136 B( 75-C , 80-H ) :   0.9367 
B( 75-C , 81-H ) :   0.9410 B( 76-C , 77-C ) :   0.9293 B( 76-C , 82-H ) :   0.9424 
B( 76-C , 83-H ) :   0.9409 B( 77-C , 78-C ) :   0.9244 B( 77-C , 84-H ) :   0.9369 
B( 77-C , 85-H ) :   0.9388 B( 78-C , 79-C ) :   0.9139 B( 78-C , 86-H ) :   0.9172 
B( 78-C , 87-H ) :   0.9349 B( 79-C , 88-H ) :   0.9479 B( 79-C , 89-H ) :   0.9397 



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

Total time                : 1788.021 sec
Integral trafo            :   18.341 sec (  1.0%)
FC preparation            :   38.727 sec (  2.2%)
I/O of integrals          :    0.555 sec (  0.0%)
K(i,j) Operators          :   99.984 sec (  5.6%)
T(i,j) pair energies      :    8.342 sec (  0.5%)
V-calculation             :    0.143 sec (  0.0%)
V**(-1/2)                 :    0.924 sec (  0.1%)
Gamma(ia|P)               :   92.081 sec (  5.1%)
Gamma-Trafo               :    6.769 sec (  0.4%)
D(virtual)                :    2.783 sec (  0.2%)
D(internal)               :  226.327 sec ( 12.7%)
W(virtual)                :    5.563 sec (  0.3%)
W(internal)               :  572.694 sec ( 32.0%)
L(virtual)                :   91.384 sec (  5.1%)
L(internal)               :    3.462 sec (  0.2%)
G(D)                      :   22.456 sec (  1.3%)
G(Z)                      :   23.178 sec (  1.3%)
Z-Vector Solution         :   57.274 sec (  3.2%)
3-Index Derivative        :  123.624 sec (  6.9%)
2-Index Derivative        :    1.201 sec (  0.1%)
Separable Gradient (RIJ)  :   23.580 sec (  1.3%)
Separable Gradient (COSX) :  182.727 sec ( 10.2%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.289148478 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.00040985  -0.01380018  -0.01336296
  1:  -0.00088550  -0.02819409  -0.00738247
  2:   0.00537981   0.00263925   0.01432758
  3:   0.02860745   0.03779756   0.01888595
  4:   0.04075675   0.04293250   0.05661449
  5:  -0.01416804   0.00441715  -0.01374141
  6:   0.01374137   0.00946565  -0.00156467
  7:  -0.00587666   0.00083108   0.00134018
  8:   0.00080024   0.00760746  -0.00275458
  9:  -0.01342148  -0.01468520  -0.00315083
 10:   0.01028584   0.00925249   0.00294631
 11:   0.00022611  -0.00979230  -0.00332745
 12:  -0.02706514  -0.02666356  -0.01130994
 13:  -0.02900118  -0.00954073   0.00283607
 14:  -0.01228708  -0.01320108  -0.03881577
 15:  -0.00348692  -0.00851625  -0.00988355
 16:   0.03009877   0.01013644   0.00208784
 17:  -0.00212073  -0.02346134  -0.01753294
 18:  -0.00936229   0.02569108   0.00605079
 19:   0.04015557  -0.02443565  -0.00800778
 20:  -0.00638386  -0.01025440   0.00443066
 21:  -0.00067223   0.00356161   0.01136513
 22:   0.01064112   0.01713860   0.01044075
 23:  -0.01233286  -0.00747907  -0.00294534
 24:   0.00944961   0.00411906   0.00243522
 25:  -0.01501183  -0.00098959  -0.01060874
 26:   0.00394359   0.00301151  -0.00752821
 27:  -0.00184996   0.00386507   0.00758212
 28:  -0.05174713  -0.01193638  -0.00925364
 29:   0.00956742   0.02388162   0.01599077
 30:  -0.02057695  -0.00909485   0.03071196
 31:   0.00101388   0.00236132   0.01842795
 32:  -0.04507178  -0.01199256  -0.02644024
 33:   0.01888266   0.03913146  -0.02920332
 34:  -0.00592013  -0.02736150  -0.01044514
 35:   0.00506489   0.00300925  -0.01478879
 36:   0.00119955   0.00413129  -0.01195090
 37:   0.01403539  -0.00729661  -0.00179467
 38:   0.00879597   0.00041597   0.01507828
 39:  -0.00231470   0.00753738  -0.01466627
 40:  -0.00195388   0.00898654   0.01274312
 41:  -0.00623043  -0.01084440   0.03651760
 42:   0.01976052   0.01039413  -0.00071124
 43:  -0.00323857  -0.01099587  -0.00535828
 44:   0.01771457   0.00112214   0.00009039
 45:  -0.00831924  -0.01626850   0.02183513
 46:   0.00525026  -0.01231707  -0.04338719
 47:   0.00859680   0.00185044  -0.00592606
 48:   0.00441350  -0.01591963   0.01779569
 49:   0.01930806   0.03585303   0.00640172
 50:   0.02280003   0.01272763  -0.02793877
 51:  -0.00367171   0.00564527   0.00885228
 52:  -0.01203008  -0.00518366   0.00766663
 53:  -0.01383848   0.00059200   0.00843647
 54:  -0.01055512  -0.01135426   0.00385510
 55:   0.00487431   0.00572117   0.00626796
 56:  -0.00843422  -0.00323934   0.00614749
 57:  -0.00072794   0.00491485  -0.01357035
 58:   0.00777996  -0.00301217  -0.00264302
 59:  -0.01548728  -0.00009448   0.00568580
 60:  -0.03868596  -0.02063546  -0.04723669
 61:   0.02355764  -0.01385340  -0.02075966
 62:  -0.00311695   0.02092834   0.03994548
 63:  -0.02771637   0.03170702   0.00002026
 64:   0.02321387  -0.00439211   0.00431869
 65:   0.00859871  -0.00586920   0.00828438
 66:  -0.00851577   0.01393222   0.00785552
 67:   0.02701604  -0.01739411  -0.00666109
 68:   0.00150333  -0.00958772   0.00706774
 69:   0.01024589  -0.00307143  -0.02081347
 70:  -0.00428883   0.00425532   0.01177778
 71:   0.01204537   0.00574957  -0.00719199
 72:  -0.00468185  -0.00085001   0.01014915
 73:  -0.01503843   0.00769021  -0.00047340
 74:  -0.00459814  -0.00764831   0.01299419
 75:  -0.02313746   0.01810941  -0.00133876
 76:   0.00034150  -0.01327567   0.00240527
 77:  -0.00228690   0.02259732   0.00654121
 78:   0.00347975   0.02080640  -0.01459339
 79:  -0.00941445   0.00406007  -0.00608169
 80:   0.00323525   0.00382411   0.00852816
 81:  -0.00005252  -0.00529552   0.00454124
 82:  -0.00116912  -0.01448984   0.00267837
 83:   0.01305290  -0.00286912   0.00906365
 84:   0.00109111   0.00371310  -0.01206022
 85:   0.00103758  -0.00123653   0.00230831
 86:   0.01533258  -0.03258488   0.01854008
 87:  -0.00877889  -0.01541914   0.00530095
 88:  -0.00590668  -0.00387819  -0.00456891
 89:   0.01461305   0.01267483  -0.01440286

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.258374
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1572.3 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.289148478311
-------------------------   --------------------


                            ***************************************
                            *     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  = (36.991691, 44.767835 32.363548)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.41341       0.05566      -0.14134
Nuclear contribution   :     -0.39364      -0.07230       0.24100
                        -----------------------------------------
Total Dipole Moment    :      0.01978      -0.01664       0.09966
                        -----------------------------------------
Magnitude (a.u.)       :      0.10296
Magnitude (Debye)      :      0.26170



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002896     0.002473     0.001876 
Rotational constants in MHz :    86.811061    74.151068    56.248270 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.043460     0.073295     0.057787 
x,y,z [Debye]:    -0.110467     0.186302     0.146884 

 

                         *** 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  = (36.991691, 44.767835 32.363548)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.41265       0.05558      -0.13999
Nuclear contribution   :     -0.39364      -0.07230       0.24100
                        -----------------------------------------
Total Dipole Moment    :      0.01901      -0.01672       0.10101
                        -----------------------------------------
Magnitude (a.u.)       :      0.10413
Magnitude (Debye)      :      0.26468



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002896     0.002473     0.001876 
Rotational constants in MHz :    86.811061    74.151068    56.248270 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.043611     0.073666     0.059286 
x,y,z [Debye]:    -0.110851     0.187244     0.150693 

 

                           *** 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  = (36.991691, 44.767835 32.363548)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      0.40002       0.04612      -0.13211
Nuclear contribution   :     -0.39364      -0.07230       0.24100
                        -----------------------------------------
Total Dipole Moment    :      0.00638      -0.02618       0.10889
                        -----------------------------------------
Magnitude (a.u.)       :      0.11218
Magnitude (Debye)      :      0.28514



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002896     0.002473     0.001876 
Rotational constants in MHz :    86.811061    74.151068    56.248270 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.033746     0.077961     0.073262 
x,y,z [Debye]:    -0.085776     0.198162     0.186216 

 

Timings for individual modules:

Sum of individual times         ...     2035.356 sec (=  33.923 min)
GTO integral calculation        ...        5.568 sec (=   0.093 min)   0.3 %
SCF iterations                  ...      238.254 sec (=   3.971 min)  11.7 %
MP2 module                      ...     1791.533 sec (=  29.859 min)  88.0 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 34 minutes 1 seconds 875 msec
