
                                 *****************
                                 * 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  16.46  21.38  23.94  #1
| 14>   C  15.37  22.01  23.05  #2
| 15>   C  15.99  22.42  21.67  #3
| 16>   C  17.51  22.29  21.83  #4
| 17>   C  17.79  21.74  23.23  #5
| 18>   H  16.23  20.33  24.12  #6
| 19>   H  16.55  21.85  24.9  #7
| 20>   H  14.72  22.75  23.49  #8
| 21>   H  14.53  21.37  22.87  #9
| 22>   H  15.53  23.39  21.58  #10
| 23>   H  15.52  21.86  20.9  #11
| 24>   H  17.97  23.3  21.69  #12
| 25>   H  17.95  21.64  20.99  #13
| 26>   H  18.2  22.5  23.79  #14
| 27>   H  18.4  20.87  23.15  #15
| 28>   C  20.18  18.77  20.86  #16
| 29>   C  19.02  17.87  20.38  #17
| 30>   C  18.79  16.83  21.49  #18
| 31>   C  20.11  16.88  22.31  #19
| 32>   C  21.1  17.78  21.56  #20
| 33>   H  19.92  19.5  21.57  #21
| 34>   H  20.59  19.17  19.9  #22
| 35>   H  19.27  17.47  19.38  #23
| 36>   H  18.13  18.5  20.4  #24
| 37>   H  18.59  15.84  21.13  #25
| 38>   H  17.96  17.13  22.18  #26
| 39>   H  20.6  15.84  22.54  #27
| 40>   H  19.85  17.33  23.27  #28
| 41>   H  21.54  17.2  20.74  #29
| 42>   H  21.83  18.35  22.12  #30
| 43>   C  15.14  25.79  24.24  #31
| 44>   C  14.21  26.27  23.05  #32
| 45>   C  15.14  26.6  21.87  #33
| 46>   C  16.48  25.93  22.15  #34
| 47>   C  16.49  25.43  23.64  #35
| 48>   H  14.75  25.02  24.88  #36
| 49>   H  15.24  26.66  24.83  #37
| 50>   H  13.53  27.06  23.42  #38
| 51>   H  13.52  25.47  22.82  #39
| 52>   H  15.18  27.62  21.57  #40
| 53>   H  14.62  26.02  21.15  #41
| 54>   H  17.25  26.76  22.01  #42
| 55>   H  16.7  25.21  21.41  #43
| 56>   H  17.39  25.75  24.23  #44
| 57>   H  16.52  24.33  23.55  #45
| 58>   C  16.71  22.74  28.5  #46
| 59>   C  16.82  24.26  28.21  #47
| 60>   C  15.51  24.87  28.82  #48
| 61>   C  14.76  23.79  29.66  #49
| 62>   C  15.28  22.46  29.12  #50
| 63>   H  17.56  22.39  29.02  #51
| 64>   H  16.81  22.19  27.52  #52
| 65>   H  16.97  24.49  27.08  #53
| 66>   H  17.6  24.67  28.79  #54
| 67>   H  14.92  25.37  28.03  #55
| 68>   H  15.71  25.73  29.53  #56
| 69>   H  13.69  23.85  29.51  #57
| 70>   H  15.07  23.85  30.66  #58
| 71>   H  14.46  22.25  28.4  #59
| 72>   H  15.25  21.75  29.91  #60
| 73>   C  13.58  17.27  22.63  #61
| 74>   C  12.7  18.51  22.74  #62
| 75>   C  11.45  18.36  21.92  #63
| 76>   C  11.44  16.88  21.44  #64
| 77>   C  12.87  16.24  21.66  #65
| 78>   H  13.78  16.98  23.62  #66
| 79>   H  14.49  17.59  22.2  #67
| 80>   H  13.3  19.42  22.44  #68
| 81>   H  12.56  18.77  23.69  #69
| 82>   H  11.31  19.06  21.15  #70
| 83>   H  10.59  18.56  22.58  #71
| 84>   H  11.19  16.91  20.4  #72
| 85>   H  10.63  16.24  21.9  #73
| 86>   H  13.37  16.17  20.66  #74
| 87>   H  12.66  15.29  22.27  #75
| 88>   C  11.63  22.37  21.01  #76
| 89>   C  11.93  23.84  21.05  #77
| 90>   C  11.14  24.56  19.94  #78
| 91>   C  10.84  23.38  18.95  #79
| 92>   C  11.09  22.06  19.62  #80
| 93>   H  10.91  22.14  21.77  #81
| 94>   H  12.59  21.86  21.21  #82
| 95>   H  12.98  24.11  21.06  #83
| 96>   H  11.54  24.18  21.98  #84
| 97>   H  11.57  25.44  19.45  #85
| 98>   H  10.18  25  20.35  #86
| 99>   H  11.35  23.5  18.05  #87
|100>   H  9.73  23.35  18.83  #88
|101>   H  11.81  21.5  18.96  #89
|102>   H  10.19  21.45  19.59  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     16.460000   21.380000   23.940000
  C     15.370000   22.010000   23.050000
  C     15.990000   22.420000   21.670000
  C     17.510000   22.290000   21.830000
  C     17.790000   21.740000   23.230000
  H     16.230000   20.330000   24.120000
  H     16.550000   21.850000   24.900000
  H     14.720000   22.750000   23.490000
  H     14.530000   21.370000   22.870000
  H     15.530000   23.390000   21.580000
  H     15.520000   21.860000   20.900000
  H     17.970000   23.300000   21.690000
  H     17.950000   21.640000   20.990000
  H     18.200000   22.500000   23.790000
  H     18.400000   20.870000   23.150000
  C     20.180000   18.770000   20.860000
  C     19.020000   17.870000   20.380000
  C     18.790000   16.830000   21.490000
  C     20.110000   16.880000   22.310000
  C     21.100000   17.780000   21.560000
  H     19.920000   19.500000   21.570000
  H     20.590000   19.170000   19.900000
  H     19.270000   17.470000   19.380000
  H     18.130000   18.500000   20.400000
  H     18.590000   15.840000   21.130000
  H     17.960000   17.130000   22.180000
  H     20.600000   15.840000   22.540000
  H     19.850000   17.330000   23.270000
  H     21.540000   17.200000   20.740000
  H     21.830000   18.350000   22.120000
  C     15.140000   25.790000   24.240000
  C     14.210000   26.270000   23.050000
  C     15.140000   26.600000   21.870000
  C     16.480000   25.930000   22.150000
  C     16.490000   25.430000   23.640000
  H     14.750000   25.020000   24.880000
  H     15.240000   26.660000   24.830000
  H     13.530000   27.060000   23.420000
  H     13.520000   25.470000   22.820000
  H     15.180000   27.620000   21.570000
  H     14.620000   26.020000   21.150000
  H     17.250000   26.760000   22.010000
  H     16.700000   25.210000   21.410000
  H     17.390000   25.750000   24.230000
  H     16.520000   24.330000   23.550000
  C     16.710000   22.740000   28.500000
  C     16.820000   24.260000   28.210000
  C     15.510000   24.870000   28.820000
  C     14.760000   23.790000   29.660000
  C     15.280000   22.460000   29.120000
  H     17.560000   22.390000   29.020000
  H     16.810000   22.190000   27.520000
  H     16.970000   24.490000   27.080000
  H     17.600000   24.670000   28.790000
  H     14.920000   25.370000   28.030000
  H     15.710000   25.730000   29.530000
  H     13.690000   23.850000   29.510000
  H     15.070000   23.850000   30.660000
  H     14.460000   22.250000   28.400000
  H     15.250000   21.750000   29.910000
  C     13.580000   17.270000   22.630000
  C     12.700000   18.510000   22.740000
  C     11.450000   18.360000   21.920000
  C     11.440000   16.880000   21.440000
  C     12.870000   16.240000   21.660000
  H     13.780000   16.980000   23.620000
  H     14.490000   17.590000   22.200000
  H     13.300000   19.420000   22.440000
  H     12.560000   18.770000   23.690000
  H     11.310000   19.060000   21.150000
  H     10.590000   18.560000   22.580000
  H     11.190000   16.910000   20.400000
  H     10.630000   16.240000   21.900000
  H     13.370000   16.170000   20.660000
  H     12.660000   15.290000   22.270000
  C     11.630000   22.370000   21.010000
  C     11.930000   23.840000   21.050000
  C     11.140000   24.560000   19.940000
  C     10.840000   23.380000   18.950000
  C     11.090000   22.060000   19.620000
  H     10.910000   22.140000   21.770000
  H     12.590000   21.860000   21.210000
  H     12.980000   24.110000   21.060000
  H     11.540000   24.180000   21.980000
  H     11.570000   25.440000   19.450000
  H     10.180000   25.000000   20.350000
  H     11.350000   23.500000   18.050000
  H      9.730000   23.350000   18.830000
  H     11.810000   21.500000   18.960000
  H     10.190000   21.450000   19.590000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   31.104892   40.402345   45.240044
   1 C     6.0000    0    12.011   29.045091   41.592872   43.558187
   2 C     6.0000    0    12.011   30.216721   42.367660   40.950365
   3 C     6.0000    0    12.011   33.089105   42.121996   41.252722
   4 C     6.0000    0    12.011   33.618228   41.082646   43.898338
   5 H     1.0000    0     1.008   30.670255   38.418132   45.580194
   6 H     1.0000    0     1.008   31.274968   41.290516   47.054181
   7 H     1.0000    0     1.008   27.816769   42.991270   44.389667
   8 H     1.0000    0     1.008   27.457721   40.383447   43.218037
   9 H     1.0000    0     1.008   29.347447   44.200694   40.780290
  10 H     1.0000    0     1.008   29.328550   41.309413   39.495276
  11 H     1.0000    0     1.008   33.958379   44.030619   40.988160
  12 H     1.0000    0     1.008   33.920584   40.893674   39.665352
  13 H     1.0000    0     1.008   34.393016   42.518838   44.956585
  14 H     1.0000    0     1.008   34.770961   39.438584   43.747160
  15 C     6.0000    0    12.011   38.134673   35.470160   39.419687
  16 C     6.0000    0    12.011   35.942591   33.769406   38.512619
  17 C     6.0000    0    12.011   35.507954   31.804091   40.610215
  18 C     6.0000    0    12.011   38.002393   31.898577   42.159790
  19 C     6.0000    0    12.011   39.873221   33.599331   40.742495
  20 H     1.0000    0     1.008   37.643345   36.849660   40.761393
  21 H     1.0000    0     1.008   38.909461   36.226050   37.605550
  22 H     1.0000    0     1.008   36.415023   33.013516   36.622892
  23 H     1.0000    0     1.008   34.260735   34.959933   38.550413
  24 H     1.0000    0     1.008   35.130009   29.933262   39.929913
  25 H     1.0000    0     1.008   33.939481   32.371009   41.914126
  26 H     1.0000    0     1.008   38.928358   29.933262   42.594427
  27 H     1.0000    0     1.008   37.511064   32.748954   43.973927
  28 H     1.0000    0     1.008   40.704701   32.503290   39.192920
  29 H     1.0000    0     1.008   41.252722   34.676475   41.800742
  30 C     6.0000    0    12.011   28.610454   48.736037   45.806961
  31 C     6.0000    0    12.011   26.853008   49.643106   43.558187
  32 C     6.0000    0    12.011   28.610454   50.266715   41.328311
  33 C     6.0000    0    12.011   31.142687   49.000599   41.857434
  34 C     6.0000    0    12.011   31.161584   48.055736   44.673126
  35 H     1.0000    0     1.008   27.873460   47.280948   47.016386
  36 H     1.0000    0     1.008   28.799426   50.380099   46.921900
  37 H     1.0000    0     1.008   25.567995   51.135989   44.257386
  38 H     1.0000    0     1.008   25.549097   48.131325   43.123550
  39 H     1.0000    0     1.008   28.686043   52.194236   40.761393
  40 H     1.0000    0     1.008   27.627796   49.170674   39.967708
  41 H     1.0000    0     1.008   32.597776   50.569071   41.592872
  42 H     1.0000    0     1.008   31.558426   47.639996   40.459037
  43 H     1.0000    0     1.008   32.862337   48.660448   45.788064
  44 H     1.0000    0     1.008   31.218276   45.977037   44.503050
  45 C     6.0000    0    12.011   31.577324   42.972372   53.857195
  46 C     6.0000    0    12.011   31.785194   45.844756   53.309174
  47 C     6.0000    0    12.011   29.309652   46.997489   54.461907
  48 C     6.0000    0    12.011   27.892358   44.956585   56.049277
  49 C     6.0000    0    12.011   28.875015   42.443249   55.028825
  50 H     1.0000    0     1.008   33.183591   42.310968   54.839852
  51 H     1.0000    0     1.008   31.766296   41.933023   52.005263
  52 H     1.0000    0     1.008   32.068652   46.279393   51.173784
  53 H     1.0000    0     1.008   33.259180   46.619544   54.405215
  54 H     1.0000    0     1.008   28.194714   47.942352   52.969024
  55 H     1.0000    0     1.008   29.687598   48.622653   55.803613
  56 H     1.0000    0     1.008   25.870351   45.069968   55.765818
  57 H     1.0000    0     1.008   28.478173   45.069968   57.939003
  58 H     1.0000    0     1.008   27.325440   42.046406   53.668222
  59 H     1.0000    0     1.008   28.818324   41.101543   56.521709
  60 C     6.0000    0    12.011   25.662481   32.635570   42.764502
  61 C     6.0000    0    12.011   23.999522   34.978831   42.972372
  62 C     6.0000    0    12.011   21.637364   34.695372   41.422797
  63 C     6.0000    0    12.011   21.618467   31.898577   40.515728
  64 C     6.0000    0    12.011   24.320775   30.689152   40.931468
  65 H     1.0000    0     1.008   26.040426   32.087550   44.635331
  66 H     1.0000    0     1.008   27.382132   33.240283   41.951920
  67 H     1.0000    0     1.008   25.133358   36.698482   42.405454
  68 H     1.0000    0     1.008   23.734960   35.470160   44.767612
  69 H     1.0000    0     1.008   21.372803   36.018180   39.967708
  70 H     1.0000    0     1.008   20.012200   35.073317   42.670016
  71 H     1.0000    0     1.008   21.146035   31.955269   38.550413
  72 H     1.0000    0     1.008   20.087789   30.689152   41.385002
  73 H     1.0000    0     1.008   25.265638   30.556872   39.041742
  74 H     1.0000    0     1.008   23.923933   28.893913   42.084201
  75 C     6.0000    0    12.011   21.977515   42.273174   39.703146
  76 C     6.0000    0    12.011   22.544433   45.051071   39.778735
  77 C     6.0000    0    12.011   21.051549   46.411674   37.681139
  78 C     6.0000    0    12.011   20.484631   44.181797   35.810310
  79 C     6.0000    0    12.011   20.957063   41.687359   37.076427
  80 H     1.0000    0     1.008   20.616912   41.838537   41.139338
  81 H     1.0000    0     1.008   23.791652   41.309413   40.081091
  82 H     1.0000    0     1.008   24.528645   45.561297   39.797632
  83 H     1.0000    0     1.008   21.807440   45.693578   41.536180
  84 H     1.0000    0     1.008   21.864131   48.074633   36.755173
  85 H     1.0000    0     1.008   19.237412   47.243153   38.455927
  86 H     1.0000    0     1.008   21.448392   44.408564   34.109557
  87 H     1.0000    0     1.008   18.387035   44.125105   35.583543
  88 H     1.0000    0     1.008   22.317666   40.629112   35.829207
  89 H     1.0000    0     1.008   19.256309   40.534626   37.019735

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.541784680168     0.00000000     0.00000000
 C      2   1   0     1.567450158697   109.60060500     0.00000000
 C      3   2   1     1.533916555749   106.13824765   349.11340709
 C      4   3   2     1.530000000000   107.89402526     3.25704713
 H      1   2   3     1.089862376633   109.86551634   245.53726576
 H      1   2   3     1.072660244439   113.38461414   125.89812451
 H      2   1   3     1.078749275782   118.08881051   226.13159592
 H      2   1   3     1.071260939267   114.03083450   121.93408280
 H      3   2   1     1.077311468425    98.05783596   223.99823993
 H      3   2   1     1.061790939875   108.99109785   117.17907223
 H      4   3   2     1.118615215344   108.53693624   242.49210979
 H      4   3   2     1.149652121296   110.54578126   127.63233727
 H      5   4   3     1.029223007905   107.77776750   250.99472877
 H      5   4   3     1.065551500398   109.24282997   125.94330824
 C     15   5   4     3.580851853959   144.23388477     3.47868515
 C     16  15   5     1.544668249172    99.62063399   276.62321562
 C     17  16  15     1.538375766840   106.37681728   281.36534136
 C     18  17  16     1.554766863552   103.40743041   341.60281330
 C     16  15   5     1.522005256233   112.81837130   168.50048013
 H     16  15   5     1.050999524262    15.77661187    97.73792073
 H     16  15   5     1.117899816620   121.44328915    27.82674463
 H     17  16  15     1.105667219375   108.78603604   155.46507846
 H     17  16  15     1.090596167241   105.69802084    32.40297467
 H     18  17  16     1.072240644632   114.19345989   220.36459592
 H     18  17  16     1.120267825120   111.97152053    96.67828930
 H     19  18  17     1.172433366977   115.45258946   228.75333738
 H     19  18  17     1.091650127101   105.95334541   110.51195004
 H     20  16  15     1.096540012950   104.04412347   178.27284461
 H     20  16  15     1.082312339392   107.64417999   298.71478335
 C      8   2   1     3.159192934912   132.59593928    76.05538458
 C     31   8   2     1.584739726264    92.01575381   108.32383777
 C     32  31   8     1.538245754098   106.63119950   264.32847719
 C     33  32  31     1.524106295506   107.23651698    17.68832449
 C     31   8   2     1.520559107697    78.26025686     1.12824582
 H     31   8   2     1.074523150053    53.38655253   230.76585860
 H     31   8   2     1.055935604097   159.72934138   246.64125979
 H     32  31   8     1.106074138564   109.02182386   135.46732862
 H     32  31   8     1.081203033662   108.06760607    25.40110426
 H     33  32  31     1.063954886262   116.40388336   245.72916025
 H     33  32  31     1.060754448494    96.14268958   129.12405940
 H     34  33  32     1.140789200510   104.53976958   230.83195836
 H     34  33  32     1.055651457632   110.74894440   117.50191500
 H     35  31   8     1.122719911643   115.90405154   227.54532912
 H     35  31   8     1.104083330188   106.98784423   347.73956600
 C      7   1   2     3.711832431563   167.60301996   122.10023779
 C     46   7   1     1.551322016862    93.24949077   187.30318485
 C     47  46   7     1.568534347727   104.42582953   115.76549779
 C     48  47  46     1.560288434874   109.97637187     9.37755419
 C     49  48  47     1.526728528587   104.40960170   338.30908632
 H     46   7   1     1.056124992603   115.64303903    72.03373105
 H     46   7   1     1.128228700220    17.15417268    37.37913197
 H     47  46   7     1.162884345066   112.61816992   351.40811269
 H     47  46   7     1.054940756630   109.29613247   227.25671395
 H     48  47  46     1.105531546361   110.10253419   240.10756673
 H     48  47  46     1.133004854359   113.04586974   127.42301961
 H     49  48  47     1.082127534074   111.24083783   220.13659659
 H     49  48  47     1.048665819029   109.37070845    92.12654621
 H     50  49  48     1.111260545507    98.19033477   263.93824191
 H     50  49  48     1.062591172559   108.02916703   150.21310647
 C      9   2   1     4.215459642791   140.11566181   332.12757264
 C     61   9   2     1.524499918006    48.30813735   166.16488137
 C     62  61   9     1.502464641847   111.07921431   142.78511631
 C     63  62  61     1.555924162676   105.58576252     8.51198389
 C     64  63  62     1.582055624812   109.63870488   345.37660426
 H     61   9   2     1.050809211989    99.89757517    64.23723606
 H     61   9   2     1.056124992603    62.24476749   319.40504728
 H     62  61   9     1.130530848761   109.22113125    18.56549176
 H     62  61   9     0.994836670012   111.26687017   272.93204670
 H     63  62  61     1.050000000000   116.39792939   240.90573666
 H     63  62  61     1.102361102362   107.70881088   126.73926855
 H     64  63  62     1.070046727952   105.94230427   225.58200286
 H     64  63  62     1.130176977292   114.68900551   111.33756374
 H     65  64  63     1.120223192047   107.73311641   255.17109086
 H     65  64  63     1.148346637562   104.07765695   126.42695101
 C     70  63  62     3.328377983343   132.92280601   314.42144244
 C     76  70  63     1.500833101980   172.81373050    41.23360713
 C     77  76  70     1.540973718141   109.63119924   162.45233121
 C     78  77  76     1.569235482648   101.60153104   338.61367216
 C     79  78  77     1.501266132303   110.35122515    14.88468712
 H     76  70  63     1.071867529128    72.07332227   301.48098826
 H     76  70  63     1.105305387664    67.48220031    64.11636246
 H     77  76  81     1.084204777706   115.95996524   130.74992252
 H     77  76  81     1.064236815751   105.24537246    14.59434127
 H     78  77  76     1.095171219490   119.76447396   212.86045910
 H     78  77  76     1.132828318855   110.80717856    96.60936741
 H     79  78  77     1.041393297463   111.40457645   247.30302041
 H     79  78  77     1.116870628139   106.13978632   123.43415153
 H     80  79  78     1.125877435603   106.39203927   234.41243396
 H     80  79  78     1.087658034494   110.06078667   122.87337176

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.913550802992     0.00000000     0.00000000
 C      2   1   0     2.962051528509   109.60060500     0.00000000
 C      3   2   1     2.898682202653   106.13824765   349.11340709
 C      4   3   2     2.891280984900   107.89402526     3.25704713
 H      1   2   3     2.059541415501   109.86551634   245.53726576
 H      1   2   3     2.027034096735   113.38461414   125.89812451
 H      2   1   3     2.038540698394   118.08881051   226.13159592
 H      2   1   3     2.024389793183   114.03083450   121.93408280
 H      3   2   1     2.035823636256    98.05783596   223.99823993
 H      3   2   1     2.006494087842   108.99109785   117.17907223
 H      4   3   2     2.113876406238   108.53693624   242.49210979
 H      4   3   2     2.172527658531   110.54578126   127.63233727
 H      5   4   3     1.944949615670   107.77776750   250.99472877
 H      5   4   3     2.013600517341   109.24282997   125.94330824
 C     15   5   4     6.766829330126   144.23388477     3.47868515
 C     16  15   5     2.918999958699    99.62063399   276.62321562
 C     17  16  15     2.907108890388   106.37681728   281.36534136
 C     18  17  16     2.938083574209   103.40743041   341.60281330
 C     16  15   5     2.876173108668   112.81837130   168.50048013
 H     16  15   5     1.986101267738    15.77661187    97.73792073
 H     16  15   5     2.112524498573   121.44328915    27.82674463
 H     17  16  15     2.089408239873   108.78603604   155.46507846
 H     17  16  15     2.060928078789   105.69802084    32.40297467
 H     18  17  16     2.026241168013   114.19345989   220.36459592
 H     18  17  16     2.116999386121   111.97152053    96.67828930
 H     19  18  17     2.215577973857   115.45258946   228.75333738
 H     19  18  17     2.062919774282   105.95334541   110.51195004
 H     20  16  15     2.072160319362   104.04412347   178.27284461
 H     20  16  15     2.045273912814   107.64417999   298.71478335
 C      8   2   1     5.970009451203   132.59593928    76.05538458
 C     31   8   2     2.994724076185    92.01575381   108.32383777
 C     32  31   8     2.906863201912   106.63119950   264.32847719
 C     33  32  31     2.880143497491   107.23651698    17.68832449
 C     31   8   2     2.873440283987    78.26025686     1.12824582
 H     31   8   2     2.030554478159    53.38655253   230.76585860
 H     31   8   2     1.995429106800   159.72934138   246.64125979
 H     32  31   8     2.090177205699   109.02182386   135.46732862
 H     32  31   8     2.043177628786   108.06760607    25.40110426
 H     33  32  31     2.010583353882   116.40388336   245.72916025
 H     33  32  31     2.004535402993    96.14268958   129.12405940
 H     34  33  32     2.155779165499   104.53976958   230.83195836
 H     34  33  32     1.994892147799   110.74894440   117.50191500
 H     35  31   8     2.121633158106   115.90405154   227.54532912
 H     35  31   8     2.086415123084   106.98784423   347.73956600
 C      7   1   2     7.014346750660   167.60301996   122.10023779
 C     46   7   1     2.931573757391    93.24949077   187.30318485
 C     47  46   7     2.964100348853   104.42582953   115.76549779
 C     48  47  46     2.948517831836   109.97637187     9.37755419
 C     49  48  47     2.885098799873   104.40960170   338.30908632
 H     46   7   1     1.995786999209   115.64303903    72.03373105
 H     46   7   1     2.132043259846    17.15417268    37.37913197
 H     47  46   7     2.197532937599   112.61816992   351.40811269
 H     47  46   7     1.993549117543   109.29613247   227.25671395
 H     48  47  46     2.089151855033   110.10253419   240.10756673
 H     48  47  46     2.141068883141   113.04586974   127.42301961
 H     49  48  47     2.044924681374   111.24083783   220.13659659
 H     49  48  47     1.981691203969   109.37070845    92.12654621
 H     50  49  48     2.099978094440    98.19033477   263.93824191
 H     50  49  48     2.008006308458   108.02916703   150.21310647
 C      9   2   1     7.966064253473   140.11566181   332.12757264
 C     61   9   2     2.880887336217    48.30813735   166.16488137
 C     62  61   9     2.839246698991   111.07921431   142.78511631
 C     63  62  61     2.940270552609   105.58576252     8.51198389
 C     64  63  62     2.989651859525   109.63870488   345.37660426
 H     61   9   2     1.985741629660    99.89757517    64.23723606
 H     61   9   2     1.995786999209    62.24476749   319.40504728
 H     62  61   9     2.136393690108   109.22113125    18.56549176
 H     62  61   9     1.879968854304   111.26687017   272.93204670
 H     63  62  61     1.984212440617   116.39792939   240.90573666
 H     63  62  61     2.083160584151   107.70881088   126.73926855
 H     64  63  62     2.022095266327   105.94230427   225.58200286
 H     64  63  62     2.135724969944   114.68900551   111.33756374
 H     65  64  63     2.116915041836   107.73311641   255.17109086
 H     65  64  63     2.170060651802   104.07765695   126.42695101
 C     70  63  62     6.289722858691   132.92280601   314.42144244
 C     76  70  63     2.836163535466   172.81373050    41.23360713
 C     77  76  70     2.912018306856   109.63119924   162.45233121
 C     78  77  76     2.965425301836   101.60153104   338.61367216
 C     79  78  77     2.836981844184   110.35122515    14.88468712
 H     76  70  63     2.025536081896    72.07332227   301.48098826
 H     76  70  63     2.088724477033    67.48220031    64.11636246
 H     77  76  81     2.048850102953   115.95996524   130.74992252
 H     77  76  81     2.011116123406   105.24537246    14.59434127
 H     78  77  76     2.069573674589   119.76447396   212.86045910
 H     78  77  76     2.140735279387   110.80717856    96.60936741
 H     79  78  77     1.967948129905   111.40457645   247.30302041
 H     79  78  77     2.110579614204   106.13978632   123.43415153
 H     80  79  78     2.127600013651   106.39203927   234.41243396
 H     80  79  78     2.055375812553   110.06078667   122.87337176

---------------------
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             ...     79896
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    144246
          la=0 lb=0:  28028 shell pairs
          la=1 lb=0:  25303 shell pairs
          la=1 lb=1:   5781 shell pairs
          la=2 lb=0:   9185 shell pairs
          la=2 lb=1:   4101 shell pairs
          la=2 lb=2:    748 shell pairs
          la=3 lb=0:   4163 shell pairs
          la=3 lb=1:   1824 shell pairs
          la=3 lb=2:    626 shell pairs
          la=3 lb=3:    137 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=   2911.826053742897 Eh

SHARK setup successfully completed in   2.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 115.5 MB


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

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


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   2911.8260537429 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                        ... 5.623e-05
Time for diagonalization                   ...    0.296 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.228 sec
Total time needed                          ...    0.535 sec

Time for model grid setup =    0.906 sec

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

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

Total number of grid points                  ...    46886
Total number of batches                      ...      791
Average number of points per batch           ...       59
Average number of grid points per atom       ...      521
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                  ...    95407
Total number of batches                      ...     1531
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1060
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                  ...   205655
Total number of batches                      ...     3258
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2285
UseSFitting                                  ... on

Time for X-Grid setup             =    4.381 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3849099709   0.000000000000 0.03718149  0.00042822  0.2263810 0.7000
  1  -1170.0268325061  -0.641922535242 0.02919677  0.00034328  0.1635709 0.7000
                               ***Turning on DIIS***
  2  -1170.4058474300  -0.379014923903 0.02108374  0.00022906  0.1209594 0.7000
  3  -1174.7671791923  -4.361331762236 0.05160596  0.00049776  0.0891119 0.0000
  4  -1170.9645909405   3.802588251795 0.00536934  0.00009026  0.0076690 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  -1171.20902336  -0.2444324240  0.001004  0.001004  0.002531  0.000041
               *** Restarting incremental Fock matrix formation ***
  6  -1171.18183916   0.0271842066  0.000352  0.000464  0.002658  0.000037
  7  -1171.18197106  -0.0001319036  0.000142  0.000307  0.001086  0.000015
  8  -1171.18199150  -0.0000204414  0.000049  0.000044  0.000308  0.000004
  9  -1171.18199280  -0.0000012926  0.000010  0.000011  0.000046  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.589202463 Eh
New exchange energy                            =   -177.589235273 Eh
Exchange energy change after final integration =     -0.000032811 Eh
Total energy after final integration           =  -1171.182025589 Eh
Final COS-X integration done in                =    41.151 sec

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

Total Energy       :        -1171.18202559 Eh          -31869.48313 eV

Components:
Nuclear Repulsion  :         2911.82605374 Eh           79234.81514 eV
Electronic Energy  :        -4083.00807933 Eh         -111104.29827 eV
One Electron Energy:        -7376.27741430 Eh         -200718.71279 eV
Two Electron Energy:         3293.26933497 Eh           89614.41451 eV
Max COSX asymmetry :            0.00000852 Eh               0.00023 eV

Virial components:
Potential Energy   :        -2341.99080637 Eh          -63728.80975 eV
Kinetic Energy     :         1170.80878078 Eh           31859.32662 eV
Virial Ratio       :            2.00031879


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

  Last Energy change         ...    1.7111e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.3315e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0626e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.8831e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.6579e-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     -11.228568      -305.5449 
   1   2.0000     -11.221663      -305.3570 
   2   2.0000     -11.218704      -305.2764 
   3   2.0000     -11.218089      -305.2597 
   4   2.0000     -11.216830      -305.2255 
   5   2.0000     -11.216357      -305.2126 
   6   2.0000     -11.216202      -305.2084 
   7   2.0000     -11.215091      -305.1782 
   8   2.0000     -11.213235      -305.1276 
   9   2.0000     -11.211998      -305.0940 
  10   2.0000     -11.211554      -305.0819 
  11   2.0000     -11.211377      -305.0771 
  12   2.0000     -11.210652      -305.0574 
  13   2.0000     -11.210541      -305.0543 
  14   2.0000     -11.209269      -305.0197 
  15   2.0000     -11.208955      -305.0112 
  16   2.0000     -11.207796      -304.9796 
  17   2.0000     -11.207323      -304.9668 
  18   2.0000     -11.205581      -304.9193 
  19   2.0000     -11.204799      -304.8981 
  20   2.0000     -11.203804      -304.8710 
  21   2.0000     -11.202765      -304.8427 
  22   2.0000     -11.202449      -304.8341 
  23   2.0000     -11.202255      -304.8289 
  24   2.0000     -11.202128      -304.8254 
  25   2.0000     -11.201939      -304.8203 
  26   2.0000     -11.201828      -304.8172 
  27   2.0000     -11.201392      -304.8054 
  28   2.0000     -11.199794      -304.7619 
  29   2.0000     -11.192059      -304.5514 
  30   2.0000      -1.117050       -30.3965 
  31   2.0000      -1.116265       -30.3751 
  32   2.0000      -1.108474       -30.1631 
  33   2.0000      -1.103027       -30.0149 
  34   2.0000      -1.102300       -29.9951 
  35   2.0000      -1.100562       -29.9478 
  36   2.0000      -0.973257       -26.4837 
  37   2.0000      -0.970290       -26.4029 
  38   2.0000      -0.968985       -26.3674 
  39   2.0000      -0.968231       -26.3469 
  40   2.0000      -0.962357       -26.1871 
  41   2.0000      -0.961242       -26.1567 
  42   2.0000      -0.959302       -26.1039 
  43   2.0000      -0.957140       -26.0451 
  44   2.0000      -0.955591       -26.0030 
  45   2.0000      -0.950277       -25.8583 
  46   2.0000      -0.949843       -25.8465 
  47   2.0000      -0.943246       -25.6670 
  48   2.0000      -0.782180       -21.2842 
  49   2.0000      -0.777302       -21.1515 
  50   2.0000      -0.775905       -21.1134 
  51   2.0000      -0.774918       -21.0866 
  52   2.0000      -0.774410       -21.0728 
  53   2.0000      -0.771886       -21.0041 
  54   2.0000      -0.769735       -20.9456 
  55   2.0000      -0.769281       -20.9332 
  56   2.0000      -0.768781       -20.9196 
  57   2.0000      -0.764332       -20.7985 
  58   2.0000      -0.763056       -20.7638 
  59   2.0000      -0.762580       -20.7508 
  60   2.0000      -0.668013       -18.1776 
  61   2.0000      -0.661052       -17.9881 
  62   2.0000      -0.658442       -17.9171 
  63   2.0000      -0.653268       -17.7763 
  64   2.0000      -0.651551       -17.7296 
  65   2.0000      -0.649029       -17.6610 
  66   2.0000      -0.644376       -17.5343 
  67   2.0000      -0.641464       -17.4551 
  68   2.0000      -0.638136       -17.3646 
  69   2.0000      -0.633832       -17.2475 
  70   2.0000      -0.633308       -17.2332 
  71   2.0000      -0.632381       -17.2080 
  72   2.0000      -0.586669       -15.9641 
  73   2.0000      -0.585581       -15.9345 
  74   2.0000      -0.582463       -15.8496 
  75   2.0000      -0.581978       -15.8364 
  76   2.0000      -0.580930       -15.8079 
  77   2.0000      -0.571059       -15.5393 
  78   2.0000      -0.570488       -15.5238 
  79   2.0000      -0.570173       -15.5152 
  80   2.0000      -0.563845       -15.3430 
  81   2.0000      -0.560722       -15.2580 
  82   2.0000      -0.555439       -15.1143 
  83   2.0000      -0.552403       -15.0316 
  84   2.0000      -0.491368       -13.3708 
  85   2.0000      -0.490334       -13.3427 
  86   2.0000      -0.486142       -13.2286 
  87   2.0000      -0.482544       -13.1307 
  88   2.0000      -0.481943       -13.1143 
  89   2.0000      -0.480915       -13.0864 
  90   2.0000      -0.480424       -13.0730 
  91   2.0000      -0.479412       -13.0455 
  92   2.0000      -0.474141       -12.9020 
  93   2.0000      -0.473779       -12.8922 
  94   2.0000      -0.472376       -12.8540 
  95   2.0000      -0.471731       -12.8365 
  96   2.0000      -0.471338       -12.8258 
  97   2.0000      -0.467189       -12.7129 
  98   2.0000      -0.464974       -12.6526 
  99   2.0000      -0.464160       -12.6304 
 100   2.0000      -0.461664       -12.5625 
 101   2.0000      -0.459470       -12.5028 
 102   2.0000      -0.459299       -12.4982 
 103   2.0000      -0.458469       -12.4756 
 104   2.0000      -0.457037       -12.4366 
 105   2.0000      -0.455992       -12.4082 
 106   2.0000      -0.453501       -12.3404 
 107   2.0000      -0.453184       -12.3318 
 108   2.0000      -0.451629       -12.2895 
 109   2.0000      -0.448725       -12.2104 
 110   2.0000      -0.447936       -12.1890 
 111   2.0000      -0.444797       -12.1035 
 112   2.0000      -0.441572       -12.0158 
 113   2.0000      -0.440464       -11.9856 
 114   2.0000      -0.436563       -11.8795 
 115   2.0000      -0.434478       -11.8228 
 116   2.0000      -0.432394       -11.7660 
 117   2.0000      -0.430178       -11.7057 
 118   2.0000      -0.426480       -11.6051 
 119   2.0000      -0.419193       -11.4068 
 120   0.0000       0.100903         2.7457 
 121   0.0000       0.117303         3.1920 
 122   0.0000       0.121597         3.3088 
 123   0.0000       0.134966         3.6726 
 124   0.0000       0.141421         3.8483 
 125   0.0000       0.146676         3.9913 
 126   0.0000       0.147861         4.0235 
 127   0.0000       0.149138         4.0582 
 128   0.0000       0.154784         4.2119 
 129   0.0000       0.159541         4.3413 
 130   0.0000       0.160837         4.3766 
 131   0.0000       0.162704         4.4274 
 132   0.0000       0.167216         4.5502 
 133   0.0000       0.168131         4.5751 
 134   0.0000       0.171167         4.6577 
 135   0.0000       0.177786         4.8378 
 136   0.0000       0.178592         4.8597 
 137   0.0000       0.181263         4.9324 
 138   0.0000       0.183886         5.0038 
 139   0.0000       0.186349         5.0708 
 140   0.0000       0.187786         5.1099 
 141   0.0000       0.190369         5.1802 
 142   0.0000       0.192573         5.2402 
 143   0.0000       0.194518         5.2931 
 144   0.0000       0.198386         5.3983 
 145   0.0000       0.200481         5.4554 
 146   0.0000       0.203986         5.5507 
 147   0.0000       0.207219         5.6387 
 148   0.0000       0.209953         5.7131 
 149   0.0000       0.212753         5.7893 
 150   0.0000       0.214020         5.8238 
 151   0.0000       0.215969         5.8768 
 152   0.0000       0.217179         5.9097 
 153   0.0000       0.219688         5.9780 
 154   0.0000       0.222164         6.0454 
 155   0.0000       0.225290         6.1304 
 156   0.0000       0.230314         6.2672 
 157   0.0000       0.234089         6.3699 
 158   0.0000       0.236709         6.4412 
 159   0.0000       0.240418         6.5421 
 160   0.0000       0.244303         6.6478 
 161   0.0000       0.246780         6.7152 
 162   0.0000       0.248466         6.7611 
 163   0.0000       0.253344         6.8938 
 164   0.0000       0.256353         6.9757 
 165   0.0000       0.260120         7.0782 
 166   0.0000       0.264684         7.2024 
 167   0.0000       0.266808         7.2602 
 168   0.0000       0.267578         7.2812 
 169   0.0000       0.269266         7.3271 
 170   0.0000       0.274303         7.4642 
 171   0.0000       0.275025         7.4838 
 172   0.0000       0.276834         7.5330 
 173   0.0000       0.281436         7.6583 
 174   0.0000       0.282327         7.6825 
 175   0.0000       0.283383         7.7112 
 176   0.0000       0.285348         7.7647 
 177   0.0000       0.287303         7.8179 
 178   0.0000       0.290471         7.9041 
 179   0.0000       0.294997         8.0273 
 180   0.0000       0.296334         8.0637 
 181   0.0000       0.297377         8.0920 
 182   0.0000       0.298933         8.1344 
 183   0.0000       0.301994         8.2177 
 184   0.0000       0.303675         8.2634 
 185   0.0000       0.305221         8.3055 
 186   0.0000       0.309537         8.4229 
 187   0.0000       0.313369         8.5272 
 188   0.0000       0.315125         8.5750 
 189   0.0000       0.317415         8.6373 
 190   0.0000       0.323869         8.8129 
 191   0.0000       0.324780         8.8377 
 192   0.0000       0.327366         8.9081 
 193   0.0000       0.331592         9.0231 
 194   0.0000       0.331821         9.0293 
 195   0.0000       0.333802         9.0832 
 196   0.0000       0.336858         9.1664 
 197   0.0000       0.339198         9.2301 
 198   0.0000       0.343403         9.3445 
 199   0.0000       0.346176         9.4199 
 200   0.0000       0.348529         9.4839 
 201   0.0000       0.349276         9.5043 
 202   0.0000       0.350869         9.5476 
 203   0.0000       0.353875         9.6294 
 204   0.0000       0.357644         9.7320 
 205   0.0000       0.358668         9.7598 
 206   0.0000       0.361115         9.8265 
 207   0.0000       0.363495         9.8912 
 208   0.0000       0.369115        10.0441 
 209   0.0000       0.369750        10.0614 
 210   0.0000       0.373129        10.1533 
 211   0.0000       0.375447        10.2164 
 212   0.0000       0.381865        10.3911 
 213   0.0000       0.387679        10.5493 
 214   0.0000       0.388857        10.5813 
 215   0.0000       0.394521        10.7355 
 216   0.0000       0.398852        10.8533 
 217   0.0000       0.399728        10.8772 
 218   0.0000       0.404089        10.9958 
 219   0.0000       0.407248        11.0818 
 220   0.0000       0.409343        11.1388 
 221   0.0000       0.412158        11.2154 
 222   0.0000       0.412888        11.2353 
 223   0.0000       0.416789        11.3414 
 224   0.0000       0.421086        11.4583 
 225   0.0000       0.425383        11.5753 
 226   0.0000       0.429216        11.6796 
 227   0.0000       0.431388        11.7387 
 228   0.0000       0.433284        11.7903 
 229   0.0000       0.438431        11.9303 
 230   0.0000       0.440926        11.9982 
 231   0.0000       0.444783        12.1032 
 232   0.0000       0.447063        12.1652 
 233   0.0000       0.451286        12.2801 
 234   0.0000       0.454371        12.3641 
 235   0.0000       0.459695        12.5089 
 236   0.0000       0.468280        12.7425 
 237   0.0000       0.469667        12.7803 
 238   0.0000       0.475360        12.9352 
 239   0.0000       0.475960        12.9515 
 240   0.0000       0.483154        13.1473 
 241   0.0000       0.489809        13.3284 
 242   0.0000       0.492516        13.4021 
 243   0.0000       0.498027        13.5520 
 244   0.0000       0.502250        13.6669 
 245   0.0000       0.503237        13.6938 
 246   0.0000       0.508152        13.8275 
 247   0.0000       0.509435        13.8624 
 248   0.0000       0.514145        13.9906 
 249   0.0000       0.517739        14.0884 
 250   0.0000       0.520303        14.1582 
 251   0.0000       0.522818        14.2266 
 252   0.0000       0.524681        14.2773 
 253   0.0000       0.528053        14.3691 
 254   0.0000       0.533389        14.5142 
 255   0.0000       0.535014        14.5585 
 256   0.0000       0.536291        14.5932 
 257   0.0000       0.537232        14.6188 
 258   0.0000       0.540492        14.7075 
 259   0.0000       0.546428        14.8691 
 260   0.0000       0.549864        14.9626 
 261   0.0000       0.550563        14.9816 
 262   0.0000       0.554737        15.0951 
 263   0.0000       0.556552        15.1446 
 264   0.0000       0.560455        15.2508 
 265   0.0000       0.562551        15.3078 
 266   0.0000       0.564659        15.3651 
 267   0.0000       0.567672        15.4471 
 268   0.0000       0.568631        15.4732 
 269   0.0000       0.569491        15.4966 
 270   0.0000       0.572597        15.5812 
 271   0.0000       0.575057        15.6481 
 272   0.0000       0.577669        15.7192 
 273   0.0000       0.579306        15.7637 
 274   0.0000       0.580540        15.7973 
 275   0.0000       0.581363        15.8197 
 276   0.0000       0.585950        15.9445 
 277   0.0000       0.588083        16.0026 
 278   0.0000       0.588663        16.0183 
 279   0.0000       0.592094        16.1117 
 280   0.0000       0.592373        16.1193 
 281   0.0000       0.595062        16.1925 
 282   0.0000       0.596184        16.2230 
 283   0.0000       0.597765        16.2660 
 284   0.0000       0.601531        16.3685 
 285   0.0000       0.603623        16.4254 
 286   0.0000       0.604628        16.4528 
 287   0.0000       0.605895        16.4872 
 288   0.0000       0.607106        16.5202 
 289   0.0000       0.609185        16.5768 
 290   0.0000       0.611196        16.6315 
 291   0.0000       0.612271        16.6607 
 292   0.0000       0.613922        16.7057 
 293   0.0000       0.616807        16.7842 
 294   0.0000       0.618189        16.8218 
 295   0.0000       0.620171        16.8757 
 296   0.0000       0.621771        16.9193 
 297   0.0000       0.624066        16.9817 
 298   0.0000       0.625022        17.0077 
 299   0.0000       0.625487        17.0204 
 300   0.0000       0.630594        17.1593 
 301   0.0000       0.632708        17.2169 
 302   0.0000       0.634497        17.2655 
 303   0.0000       0.636026        17.3072 
 304   0.0000       0.637936        17.3591 
 305   0.0000       0.639904        17.4127 
 306   0.0000       0.643728        17.5167 
 307   0.0000       0.644822        17.5465 
 308   0.0000       0.645331        17.5603 
 309   0.0000       0.649295        17.6682 
 310   0.0000       0.651292        17.7226 
 311   0.0000       0.652040        17.7429 
 312   0.0000       0.655462        17.8360 
 313   0.0000       0.657658        17.8958 
 314   0.0000       0.662670        18.0322 
 315   0.0000       0.667745        18.1703 
 316   0.0000       0.668915        18.2021 
 317   0.0000       0.671229        18.2651 
 318   0.0000       0.674865        18.3640 
 319   0.0000       0.676130        18.3984 
 320   0.0000       0.678652        18.4671 
 321   0.0000       0.682454        18.5705 
 322   0.0000       0.686151        18.6711 
 323   0.0000       0.688587        18.7374 
 324   0.0000       0.692830        18.8529 
 325   0.0000       0.693332        18.8665 
 326   0.0000       0.696448        18.9513 
 327   0.0000       0.698395        19.0043 
 328   0.0000       0.702090        19.1048 
 329   0.0000       0.703313        19.1381 
 330   0.0000       0.705626        19.2011 
 331   0.0000       0.708549        19.2806 
 332   0.0000       0.710330        19.3291 
 333   0.0000       0.712016        19.3750 
 334   0.0000       0.716567        19.4988 
 335   0.0000       0.719581        19.5808 
 336   0.0000       0.721281        19.6270 
 337   0.0000       0.723538        19.6885 
 338   0.0000       0.726714        19.7749 
 339   0.0000       0.729200        19.8425 
 340   0.0000       0.732805        19.9406 
 341   0.0000       0.734717        19.9927 
 342   0.0000       0.739101        20.1120 
 343   0.0000       0.741358        20.1734 
 344   0.0000       0.748393        20.3648 
 345   0.0000       0.750583        20.4244 
 346   0.0000       0.752454        20.4753 
 347   0.0000       0.760618        20.6975 
 348   0.0000       0.764089        20.7919 
 349   0.0000       0.766146        20.8479 
 350   0.0000       0.772796        21.0289 
 351   0.0000       0.775370        21.0989 
 352   0.0000       0.788153        21.4467 
 353   0.0000       0.791294        21.5322 
 354   0.0000       0.796115        21.6634 
 355   0.0000       0.798206        21.7203 
 356   0.0000       0.805236        21.9116 
 357   0.0000       0.811342        22.0777 
 358   0.0000       0.815000        22.1773 
 359   0.0000       0.820293        22.3213 
 360   0.0000       0.821938        22.3661 
 361   0.0000       0.825865        22.4729 
 362   0.0000       0.830203        22.5910 
 363   0.0000       0.832683        22.6585 
 364   0.0000       0.835492        22.7349 
 365   0.0000       0.842252        22.9189 
 366   0.0000       0.846636        23.0381 
 367   0.0000       0.852024        23.1848 
 368   0.0000       0.855658        23.2836 
 369   0.0000       0.859806        23.3965 
 370   0.0000       0.860691        23.4206 
 371   0.0000       0.866514        23.5790 
 372   0.0000       0.867805        23.6142 
 373   0.0000       0.872140        23.7321 
 374   0.0000       0.875150        23.8140 
 375   0.0000       0.880107        23.9489 
 376   0.0000       0.883808        24.0496 
 377   0.0000       0.891423        24.2569 
 378   0.0000       0.897096        24.4112 
 379   0.0000       0.898934        24.4613 
 380   0.0000       0.900693        24.5091 
 381   0.0000       0.907926        24.7059 
 382   0.0000       0.917555        24.9679 
 383   0.0000       0.920645        25.0520 
 384   0.0000       0.926233        25.2041 
 385   0.0000       0.942388        25.6437 
 386   0.0000       0.945319        25.7234 
 387   0.0000       0.950176        25.8556 
 388   0.0000       0.951156        25.8823 
 389   0.0000       0.956197        26.0195 
 390   0.0000       0.969160        26.3722 
 391   0.0000       0.978110        26.6157 
 392   0.0000       0.987919        26.8826 
 393   0.0000       0.998404        27.1680 
 394   0.0000       1.006548        27.3896 
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 854   0.0000       3.142404        85.5092 
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 940   0.0000       3.508689        95.4763 
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 977   0.0000       3.647833        99.2626 
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 987   0.0000       3.675117       100.0050 
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 1004   0.0000       3.749348       102.0249 
 1005   0.0000       3.750291       102.0506 
 1006   0.0000       3.752224       102.1032 
 1007   0.0000       3.754347       102.1610 
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 1023   0.0000       3.834025       104.3291 
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 1026   0.0000       3.845407       104.6388 
 1027   0.0000       3.846350       104.6645 
 1028   0.0000       3.854178       104.8775 
 1029   0.0000       3.858711       105.0009 
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 1047   0.0000       3.950479       107.4980 
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 1054   0.0000       4.005520       108.9957 
 1055   0.0000       4.013122       109.2026 
 1056   0.0000       4.013782       109.2206 
 1057   0.0000       4.016547       109.2958 
 1058   0.0000       4.028794       109.6291 
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 1060   0.0000       4.031511       109.7030 
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 1062   0.0000       4.046400       110.1082 
 1063   0.0000       4.049151       110.1830 
 1064   0.0000       4.051833       110.2560 
 1065   0.0000       4.056714       110.3888 
 1066   0.0000       4.059514       110.4650 
 1067   0.0000       4.064124       110.5904 
 1068   0.0000       4.068062       110.6976 
 1069   0.0000       4.075572       110.9020 
 1070   0.0000       4.081839       111.0725 
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 1073   0.0000       4.108868       111.8080 
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 1075   0.0000       4.124061       112.2214 
 1076   0.0000       4.136358       112.5560 
 1077   0.0000       4.138658       112.6186 
 1078   0.0000       4.160497       113.2129 
 1079   0.0000       4.165559       113.3506 
 1080   0.0000       4.168676       113.4355 
 1081   0.0000       4.171363       113.5086 
 1082   0.0000       4.173262       113.5602 
 1083   0.0000       4.178237       113.6956 
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 1085   0.0000       4.186947       113.9326 
 1086   0.0000       4.189605       114.0050 
 1087   0.0000       4.190789       114.0372 
 1088   0.0000       4.195547       114.1666 
 1089   0.0000       4.197935       114.2316 
 1090   0.0000       4.204352       114.4062 
 1091   0.0000       4.210039       114.5610 
 1092   0.0000       4.212062       114.6160 
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 1094   0.0000       4.217661       114.7684 
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 1096   0.0000       4.231637       115.1487 
 1097   0.0000       4.241008       115.4037 
 1098   0.0000       4.246910       115.5643 
 1099   0.0000       4.248988       115.6208 
 1100   0.0000       4.258705       115.8853 
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 1106   0.0000       4.278784       116.4316 
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 1111   0.0000       4.305239       117.1515 
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 1117   0.0000       4.336405       117.9996 
 1118   0.0000       4.343328       118.1880 
 1119   0.0000       4.349841       118.3652 
 1120   0.0000       4.358307       118.5956 
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 1122   0.0000       4.367506       118.8459 
 1123   0.0000       4.369789       118.9080 
 1124   0.0000       4.373254       119.0023 
 1125   0.0000       4.374188       119.0277 
 1126   0.0000       4.379243       119.1653 
 1127   0.0000       4.383423       119.2790 
 1128   0.0000       4.386371       119.3592 
 1129   0.0000       4.400509       119.7439 
 1130   0.0000       4.405963       119.8924 
 1131   0.0000       4.420790       120.2958 
 1132   0.0000       4.423221       120.3620 
 1133   0.0000       4.426235       120.4440 
 1134   0.0000       4.429652       120.5370 
 1135   0.0000       4.438223       120.7702 
 1136   0.0000       4.441623       120.8627 
 1137   0.0000       4.445503       120.9683 
 1138   0.0000       4.448660       121.0542 
 1139   0.0000       4.462029       121.4180 
 1140   0.0000       4.478774       121.8736 
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 1144   0.0000       4.491467       122.2190 
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 1147   0.0000       4.525394       123.1422 
 1148   0.0000       4.528253       123.2200 
 1149   0.0000       4.530413       123.2788 
 1150   0.0000       4.532624       123.3390 
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 1153   0.0000       4.563707       124.1848 
 1154   0.0000       4.565001       124.2200 
 1155   0.0000       4.566072       124.2491 
 1156   0.0000       4.567783       124.2957 
 1157   0.0000       4.578669       124.5919 
 1158   0.0000       4.588878       124.8697 
 1159   0.0000       4.599054       125.1466 
 1160   0.0000       4.602572       125.2424 
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 1163   0.0000       4.621646       125.7614 
 1164   0.0000       4.625466       125.8653 
 1165   0.0000       4.633295       126.0784 
 1166   0.0000       4.637030       126.1800 
 1167   0.0000       4.640391       126.2714 
 1168   0.0000       4.643739       126.3626 
 1169   0.0000       4.646634       126.4414 
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 1173   0.0000       4.673556       127.1739 
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 1177   0.0000       4.694666       127.7484 
 1178   0.0000       4.704721       128.0220 
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 1180   0.0000       4.716361       128.3387 
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 1183   0.0000       4.739989       128.9817 
 1184   0.0000       4.749421       129.2383 
 1185   0.0000       4.770805       129.8202 
 1186   0.0000       4.775899       129.9588 
 1187   0.0000       4.790238       130.3490 
 1188   0.0000       4.800599       130.6309 
 1189   0.0000       4.809413       130.8708 
 1190   0.0000       4.814393       131.0063 
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 1192   0.0000       4.828042       131.3777 
 1193   0.0000       4.837464       131.6341 
 1194   0.0000       4.840174       131.7078 
 1195   0.0000       4.859813       132.2422 
 1196   0.0000       4.865469       132.3961 
 1197   0.0000       4.870108       132.5224 
 1198   0.0000       4.872734       132.5938 
 1199   0.0000       4.873609       132.6176 
 1200   0.0000       4.889168       133.0410 
 1201   0.0000       4.896971       133.2534 
 1202   0.0000       4.904900       133.4691 
 1203   0.0000       4.920397       133.8908 
 1204   0.0000       4.923733       133.9816 
 1205   0.0000       4.935534       134.3027 
 1206   0.0000       4.955445       134.8445 
 1207   0.0000       4.986124       135.6793 
 1208   0.0000       4.991775       135.8331 
 1209   0.0000       5.026812       136.7865 
 1210   0.0000       5.027844       136.8146 
 1211   0.0000       5.028869       136.8425 
 1212   0.0000       5.038641       137.1084 
 1213   0.0000       5.066697       137.8718 
 1214   0.0000       5.076252       138.1319 
 1215   0.0000       5.079840       138.2295 
 1216   0.0000       5.088084       138.4538 
 1217   0.0000       5.121811       139.3716 
 1218   0.0000       5.129497       139.5807 
 1219   0.0000       5.130645       139.6119 
 1220   0.0000       5.146170       140.0344 
 1221   0.0000       5.149450       140.1237 
 1222   0.0000       5.174926       140.8169 
 1223   0.0000       5.180336       140.9641 
 1224   0.0000       5.182772       141.0304 
 1225   0.0000       5.198725       141.4645 
 1226   0.0000       5.211797       141.8202 
 1227   0.0000       5.215240       141.9139 
 1228   0.0000       5.228722       142.2807 
 1229   0.0000       5.233858       142.4205 
 1230   0.0000       5.235720       142.4712 
 1231   0.0000       5.244765       142.7173 
 1232   0.0000       5.251841       142.9099 
 1233   0.0000       5.255351       143.0054 
 1234   0.0000       5.265730       143.2878 
 1235   0.0000       5.267324       143.3312 
 1236   0.0000       5.292896       144.0270 
 1237   0.0000       5.297587       144.1547 
 1238   0.0000       5.300627       144.2374 
 1239   0.0000       5.315131       144.6321 
 1240   0.0000       5.320449       144.7768 
 1241   0.0000       5.323418       144.8576 
 1242   0.0000       5.325182       144.9056 
 1243   0.0000       5.333400       145.1292 
 1244   0.0000       5.343119       145.3936 
 1245   0.0000       5.355524       145.7312 
 1246   0.0000       5.367346       146.0529 
 1247   0.0000       5.371983       146.1791 
 1248   0.0000       5.394544       146.7930 
 1249   0.0000       5.396175       146.8374 
 1250   0.0000       5.398875       146.9109 
 1251   0.0000       5.409168       147.1909 
 1252   0.0000       5.413039       147.2963 
 1253   0.0000       5.414572       147.3380 
 1254   0.0000       5.421540       147.5276 
 1255   0.0000       5.422403       147.5511 
 1256   0.0000       5.424237       147.6010 
 1257   0.0000       5.433897       147.8639 
 1258   0.0000       5.438108       147.9784 
 1259   0.0000       5.441726       148.0769 
 1260   0.0000      23.266615       633.1168 
 1261   0.0000      23.283021       633.5632 
 1262   0.0000      23.331336       634.8779 
 1263   0.0000      23.350351       635.3954 
 1264   0.0000      23.379018       636.1754 
 1265   0.0000      23.449292       638.0877 
 1266   0.0000      23.477606       638.8581 
 1267   0.0000      23.533607       640.3820 
 1268   0.0000      23.536123       640.4505 
 1269   0.0000      23.553982       640.9364 
 1270   0.0000      23.584193       641.7585 
 1271   0.0000      23.589171       641.8940 
 1272   0.0000      23.610011       642.4611 
 1273   0.0000      23.625907       642.8936 
 1274   0.0000      23.628657       642.9684 
 1275   0.0000      23.645097       643.4158 
 1276   0.0000      23.663980       643.9296 
 1277   0.0000      23.666358       643.9943 
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 1279   0.0000      23.685345       644.5110 
 1280   0.0000      23.696570       644.8164 
 1281   0.0000      23.700134       644.9134 
 1282   0.0000      23.706976       645.0996 
 1283   0.0000      23.717581       645.3882 
 1284   0.0000      23.734450       645.8472 
 1285   0.0000      23.744719       646.1267 
 1286   0.0000      23.753644       646.3695 
 1287   0.0000      23.790327       647.3677 
 1288   0.0000      23.799617       647.6205 
 1289   0.0000      23.852250       649.0527 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.115148
   1 C :   -0.209627
   2 C :   -0.161560
   3 C :   -0.189411
   4 C :   -0.131767
   5 H :    0.095986
   6 H :    0.061511
   7 H :    0.086203
   8 H :    0.058710
   9 H :    0.056522
  10 H :    0.093620
  11 H :    0.094612
  12 H :    0.099466
  13 H :    0.088769
  14 H :    0.081275
  15 C :   -0.163469
  16 C :   -0.167781
  17 C :   -0.168408
  18 C :   -0.211568
  19 C :   -0.106907
  20 H :    0.070542
  21 H :    0.080880
  22 H :    0.095669
  23 H :    0.073054
  24 H :    0.088698
  25 H :    0.084468
  26 H :    0.089558
  27 H :    0.078485
  28 H :    0.063397
  29 H :    0.092902
  30 C :   -0.183812
  31 C :   -0.178762
  32 C :   -0.129968
  33 C :   -0.191552
  34 C :   -0.088762
  35 H :    0.094609
  36 H :    0.080448
  37 H :    0.086528
  38 H :    0.054712
  39 H :    0.103748
  40 H :    0.065326
  41 H :    0.079742
  42 H :    0.106333
  43 H :    0.100048
  44 H :   -0.011043
  45 C :   -0.199002
  46 C :   -0.131687
  47 C :   -0.233856
  48 C :   -0.115135
  49 C :   -0.151903
  50 H :    0.101348
  51 H :    0.069347
  52 H :    0.090003
  53 H :    0.080063
  54 H :    0.092089
  55 H :    0.081260
  56 H :    0.083934
  57 H :    0.071715
  58 H :    0.076157
  59 H :    0.085274
  60 C :   -0.165345
  61 C :   -0.136013
  62 C :   -0.158212
  63 C :   -0.175191
  64 C :   -0.157535
  65 H :    0.087690
  66 H :    0.075310
  67 H :    0.043720
  68 H :    0.078773
  69 H :    0.088636
  70 H :    0.069235
  71 H :    0.076272
  72 H :    0.087983
  73 H :    0.101055
  74 H :    0.085171
  75 C :   -0.143746
  76 C :   -0.074240
  77 C :   -0.241351
  78 C :   -0.092274
  79 C :   -0.225602
  80 H :    0.086405
  81 H :    0.067300
  82 H :    0.054966
  83 H :    0.070084
  84 H :    0.097327
  85 H :    0.081270
  86 H :    0.089594
  87 H :    0.066120
  88 H :    0.077081
  89 H :    0.089636
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.229747
   1 C :   -0.253679
   2 C :   -0.242118
   3 C :   -0.242249
   4 C :   -0.232682
   5 H :    0.119100
   6 H :    0.119403
   7 H :    0.115773
   8 H :    0.111290
   9 H :    0.122529
  10 H :    0.112215
  11 H :    0.127347
  12 H :    0.128592
  13 H :    0.115758
  14 H :    0.117017
  15 C :   -0.249181
  16 C :   -0.242998
  17 C :   -0.237505
  18 C :   -0.246063
  19 C :   -0.251417
  20 H :    0.112642
  21 H :    0.128287
  22 H :    0.124920
  23 H :    0.124717
  24 H :    0.115154
  25 H :    0.126547
  26 H :    0.126228
  27 H :    0.120935
  28 H :    0.128648
  29 H :    0.119442
  30 C :   -0.241508
  31 C :   -0.231656
  32 C :   -0.243670
  33 C :   -0.235428
  34 C :   -0.239430
  35 H :    0.113330
  36 H :    0.117696
  37 H :    0.118357
  38 H :    0.114398
  39 H :    0.115047
  40 H :    0.126301
  41 H :    0.127538
  42 H :    0.110971
  43 H :    0.122726
  44 H :    0.132792
  45 C :   -0.233586
  46 C :   -0.235696
  47 C :   -0.241625
  48 C :   -0.245386
  49 C :   -0.237339
  50 H :    0.110669
  51 H :    0.123815
  52 H :    0.129056
  53 H :    0.115154
  54 H :    0.116672
  55 H :    0.122413
  56 H :    0.120237
  57 H :    0.113552
  58 H :    0.130593
  59 H :    0.112587
  60 C :   -0.232851
  61 C :   -0.252921
  62 C :   -0.241157
  63 C :   -0.236642
  64 C :   -0.222014
  65 H :    0.113678
  66 H :    0.116073
  67 H :    0.125827
  68 H :    0.101058
  69 H :    0.112722
  70 H :    0.125678
  71 H :    0.113176
  72 H :    0.120701
  73 H :    0.126143
  74 H :    0.133258
  75 C :   -0.243650
  76 C :   -0.255672
  77 C :   -0.228404
  78 C :   -0.239692
  79 C :   -0.255172
  80 H :    0.123843
  81 H :    0.130025
  82 H :    0.115988
  83 H :    0.122698
  84 H :    0.116029
  85 H :    0.123052
  86 H :    0.110138
  87 H :    0.133234
  88 H :    0.127395
  89 H :    0.119976

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.770767  s :     2.770767
      pz      :     1.007350  p :     3.030703
      px      :     0.999873
      py      :     1.023481
      dz2     :     0.091278  d :     0.388012
      dxz     :     0.081004
      dyz     :     0.050821
      dx2y2   :     0.093908
      dxy     :     0.071002
      f0      :     0.003459  f :     0.040265
      f+1     :     0.007791
      f-1     :     0.005537
      f+2     :     0.005305
      f-2     :     0.006890
      f+3     :     0.004888
      f-3     :     0.006395
  1 C s       :     2.768144  s :     2.768144
      pz      :     1.004028  p :     3.042631
      px      :     0.988704
      py      :     1.049900
      dz2     :     0.092795  d :     0.403377
      dxz     :     0.090703
      dyz     :     0.073524
      dx2y2   :     0.041469
      dxy     :     0.104886
      f0      :     0.007667  f :     0.039527
      f+1     :     0.007545
      f-1     :     0.004356
      f+2     :     0.006293
      f-2     :     0.004728
      f+3     :     0.003986
      f-3     :     0.004953
  2 C s       :     2.767579  s :     2.767579
      pz      :     1.005616  p :     3.043611
      px      :     1.005869
      py      :     1.032125
      dz2     :     0.080751  d :     0.390882
      dxz     :     0.100961
      dyz     :     0.057021
      dx2y2   :     0.066721
      dxy     :     0.085428
      f0      :     0.006766  f :     0.040046
      f+1     :     0.007244
      f-1     :     0.004989
      f+2     :     0.004951
      f-2     :     0.005940
      f+3     :     0.004905
      f-3     :     0.005252
  3 C s       :     2.780727  s :     2.780727
      pz      :     1.006007  p :     3.021448
      px      :     1.003638
      py      :     1.011804
      dz2     :     0.086939  d :     0.399252
      dxz     :     0.095152
      dyz     :     0.072780
      dx2y2   :     0.065271
      dxy     :     0.079110
      f0      :     0.006981  f :     0.040822
      f+1     :     0.007629
      f-1     :     0.005271
      f+2     :     0.005838
      f-2     :     0.004615
      f+3     :     0.005787
      f-3     :     0.004701
  4 C s       :     2.758797  s :     2.758797
      pz      :     1.006522  p :     3.034297
      px      :     1.004642
      py      :     1.023133
      dz2     :     0.096184  d :     0.397707
      dxz     :     0.090646
      dyz     :     0.078388
      dx2y2   :     0.042603
      dxy     :     0.089886
      f0      :     0.007099  f :     0.041882
      f+1     :     0.009304
      f-1     :     0.004606
      f+2     :     0.007394
      f-2     :     0.004811
      f+3     :     0.006156
      f-3     :     0.002512
  5 H s       :     0.821686  s :     0.821686
      pz      :     0.013054  p :     0.059213
      px      :     0.013181
      py      :     0.032978
  6 H s       :     0.818657  s :     0.818657
      pz      :     0.029798  p :     0.061940
      px      :     0.014113
      py      :     0.018029
  7 H s       :     0.819943  s :     0.819943
      pz      :     0.016254  p :     0.064284
      px      :     0.022271
      py      :     0.025759
  8 H s       :     0.823609  s :     0.823609
      pz      :     0.015098  p :     0.065100
      px      :     0.026068
      py      :     0.023934
  9 H s       :     0.813877  s :     0.813877
      pz      :     0.015443  p :     0.063594
      px      :     0.017024
      py      :     0.031128
 10 H s       :     0.823406  s :     0.823406
      pz      :     0.024912  p :     0.064379
      px      :     0.017703
      py      :     0.021763
 11 H s       :     0.817678  s :     0.817678
      pz      :     0.011035  p :     0.054975
      px      :     0.014350
      py      :     0.029590
 12 H s       :     0.821526  s :     0.821526
      pz      :     0.020842  p :     0.049882
      px      :     0.012240
      py      :     0.016800
 13 H s       :     0.815039  s :     0.815039
      pz      :     0.022101  p :     0.069203
      px      :     0.019441
      py      :     0.027661
 14 H s       :     0.820724  s :     0.820724
      pz      :     0.013652  p :     0.062258
      px      :     0.020604
      py      :     0.028002
 15 C s       :     2.770822  s :     2.770822
      pz      :     1.000132  p :     3.022167
      px      :     1.009521
      py      :     1.012513
      dz2     :     0.052041  d :     0.413530
      dxz     :     0.079921
      dyz     :     0.116442
      dx2y2   :     0.075110
      dxy     :     0.090015
      f0      :     0.003227  f :     0.042663
      f+1     :     0.007095
      f-1     :     0.006081
      f+2     :     0.005038
      f-2     :     0.005716
      f+3     :     0.009137
      f-3     :     0.006368
 16 C s       :     2.777360  s :     2.777360
      pz      :     1.005981  p :     3.021990
      px      :     1.006010
      py      :     1.009998
      dz2     :     0.095330  d :     0.402518
      dxz     :     0.053946
      dyz     :     0.085537
      dx2y2   :     0.064976
      dxy     :     0.102729
      f0      :     0.003987  f :     0.041130
      f+1     :     0.005696
      f-1     :     0.006841
      f+2     :     0.005850
      f-2     :     0.007094
      f+3     :     0.004957
      f-3     :     0.006706
 17 C s       :     2.779615  s :     2.779615
      pz      :     1.013845  p :     3.027781
      px      :     0.995921
      py      :     1.018015
      dz2     :     0.063897  d :     0.389910
      dxz     :     0.108052
      dyz     :     0.072210
      dx2y2   :     0.089492
      dxy     :     0.056260
      f0      :     0.006836  f :     0.040200
      f+1     :     0.006257
      f-1     :     0.003839
      f+2     :     0.005425
      f-2     :     0.007443
      f+3     :     0.005122
      f-3     :     0.005278
 18 C s       :     2.789889  s :     2.789889
      pz      :     1.009246  p :     3.013594
      px      :     1.006281
      py      :     0.998066
      dz2     :     0.084609  d :     0.403082
      dxz     :     0.084729
      dyz     :     0.062957
      dx2y2   :     0.083862
      dxy     :     0.086925
      f0      :     0.002884  f :     0.039499
      f+1     :     0.007566
      f-1     :     0.004964
      f+2     :     0.006301
      f-2     :     0.006326
      f+3     :     0.006893
      f-3     :     0.004566
 19 C s       :     2.771945  s :     2.771945
      pz      :     1.007731  p :     3.024339
      px      :     1.006218
      py      :     1.010390
      dz2     :     0.047438  d :     0.412598
      dxz     :     0.102318
      dyz     :     0.095022
      dx2y2   :     0.063036
      dxy     :     0.104784
      f0      :     0.003836  f :     0.042535
      f+1     :     0.005435
      f-1     :     0.006957
      f+2     :     0.005319
      f-2     :     0.006049
      f+3     :     0.006735
      f-3     :     0.008205
 20 H s       :     0.821946  s :     0.821946
      pz      :     0.024603  p :     0.065412
      px      :     0.016264
      py      :     0.024545
 21 H s       :     0.817453  s :     0.817453
      pz      :     0.026929  p :     0.054260
      px      :     0.014573
      py      :     0.012758
 22 H s       :     0.818761  s :     0.818761
      pz      :     0.029683  p :     0.056318
      px      :     0.012779
      py      :     0.013857
 23 H s       :     0.816165  s :     0.816165
      pz      :     0.011990  p :     0.059118
      px      :     0.026865
      py      :     0.020264
 24 H s       :     0.822755  s :     0.822755
      pz      :     0.015798  p :     0.062091
      px      :     0.013744
      py      :     0.032549
 25 H s       :     0.819611  s :     0.819611
      pz      :     0.019222  p :     0.053842
      px      :     0.022162
      py      :     0.012459
 26 H s       :     0.826922  s :     0.826922
      pz      :     0.009397  p :     0.046849
      px      :     0.012314
      py      :     0.025138
 27 H s       :     0.820227  s :     0.820227
      pz      :     0.028798  p :     0.058838
      px      :     0.013698
      py      :     0.016342
 28 H s       :     0.814276  s :     0.814276
      pz      :     0.024463  p :     0.057076
      px      :     0.014528
      py      :     0.018085
 29 H s       :     0.820502  s :     0.820502
      pz      :     0.017988  p :     0.060056
      px      :     0.022299
      py      :     0.019769
 30 C s       :     2.770286  s :     2.770286
      pz      :     1.002301  p :     3.037872
      px      :     1.009857
      py      :     1.025714
      dz2     :     0.049558  d :     0.393768
      dxz     :     0.094089
      dyz     :     0.105662
      dx2y2   :     0.076429
      dxy     :     0.068030
      f0      :     0.006127  f :     0.039583
      f+1     :     0.008177
      f-1     :     0.002834
      f+2     :     0.006756
      f-2     :     0.004803
      f+3     :     0.005911
      f-3     :     0.004975
 31 C s       :     2.780844  s :     2.780844
      pz      :     0.995446  p :     3.019155
      px      :     0.996304
      py      :     1.027406
      dz2     :     0.097334  d :     0.393010
      dxz     :     0.095667
      dyz     :     0.064059
      dx2y2   :     0.026523
      dxy     :     0.109427
      f0      :     0.008890  f :     0.038647
      f+1     :     0.006444
      f-1     :     0.004154
      f+2     :     0.007082
      f-2     :     0.005319
      f+3     :     0.004295
      f-3     :     0.002463
 32 C s       :     2.759924  s :     2.759924
      pz      :     1.011871  p :     3.038946
      px      :     1.005885
      py      :     1.021190
      dz2     :     0.066741  d :     0.401963
      dxz     :     0.104599
      dyz     :     0.061328
      dx2y2   :     0.095579
      dxy     :     0.073716
      f0      :     0.006341  f :     0.042837
      f+1     :     0.006878
      f-1     :     0.004129
      f+2     :     0.003822
      f-2     :     0.010043
      f+3     :     0.005872
      f-3     :     0.005753
 33 C s       :     2.777002  s :     2.777002
      pz      :     0.998874  p :     3.025310
      px      :     1.007793
      py      :     1.018643
      dz2     :     0.088265  d :     0.393172
      dxz     :     0.077632
      dyz     :     0.087481
      dx2y2   :     0.048857
      dxy     :     0.090936
      f0      :     0.006698  f :     0.039944
      f+1     :     0.008227
      f-1     :     0.004546
      f+2     :     0.006376
      f-2     :     0.003480
      f+3     :     0.006656
      f-3     :     0.003959
 34 C s       :     2.780376  s :     2.780376
      pz      :     0.999317  p :     3.028554
      px      :     1.014802
      py      :     1.014436
      dz2     :     0.092558  d :     0.390894
      dxz     :     0.106527
      dyz     :     0.050116
      dx2y2   :     0.098658
      dxy     :     0.043036
      f0      :     0.006773  f :     0.039606
      f+1     :     0.007489
      f-1     :     0.006234
      f+2     :     0.003710
      f-2     :     0.005826
      f+3     :     0.003487
      f-3     :     0.006088
 35 H s       :     0.825044  s :     0.825044
      pz      :     0.021142  p :     0.061626
      px      :     0.015461
      py      :     0.025023
 36 H s       :     0.817431  s :     0.817431
      pz      :     0.020707  p :     0.064873
      px      :     0.015106
      py      :     0.029060
 37 H s       :     0.824511  s :     0.824511
      pz      :     0.014336  p :     0.057132
      px      :     0.019715
      py      :     0.023081
 38 H s       :     0.823539  s :     0.823539
      pz      :     0.013819  p :     0.062063
      px      :     0.021970
      py      :     0.026274
 39 H s       :     0.822017  s :     0.822017
      pz      :     0.015907  p :     0.062937
      px      :     0.012690
      py      :     0.034340
 40 H s       :     0.808557  s :     0.808557
      pz      :     0.023987  p :     0.065142
      px      :     0.020531
      py      :     0.020625
 41 H s       :     0.821718  s :     0.821718
      pz      :     0.010206  p :     0.050744
      px      :     0.018936
      py      :     0.021602
 42 H s       :     0.822724  s :     0.822724
      pz      :     0.025532  p :     0.066305
      px      :     0.015661
      py      :     0.025112
 43 H s       :     0.822999  s :     0.822999
      pz      :     0.016333  p :     0.054276
      px      :     0.024863
      py      :     0.013079
 44 H s       :     0.808974  s :     0.808974
      pz      :     0.012633  p :     0.058234
      px      :     0.011891
      py      :     0.033710
 45 C s       :     2.785242  s :     2.785242
      pz      :     1.024701  p :     3.033247
      px      :     1.003338
      py      :     1.005208
      dz2     :     0.046301  d :     0.378230
      dxz     :     0.065440
      dyz     :     0.084713
      dx2y2   :     0.094596
      dxy     :     0.087180
      f0      :     0.003596  f :     0.036868
      f+1     :     0.002781
      f-1     :     0.006164
      f+2     :     0.005397
      f-2     :     0.003598
      f+3     :     0.008382
      f-3     :     0.006950
 46 C s       :     2.789673  s :     2.789673
      pz      :     1.007017  p :     3.031102
      px      :     1.016933
      py      :     1.007152
      dz2     :     0.074423  d :     0.376467
      dxz     :     0.059330
      dyz     :     0.068208
      dx2y2   :     0.087257
      dxy     :     0.087249
      f0      :     0.004652  f :     0.038453
      f+1     :     0.002797
      f-1     :     0.002902
      f+2     :     0.007801
      f-2     :     0.006403
      f+3     :     0.007587
      f-3     :     0.006312
 47 C s       :     2.794195  s :     2.794195
      pz      :     1.018583  p :     3.022100
      px      :     1.010365
      py      :     0.993151
      dz2     :     0.045221  d :     0.388224
      dxz     :     0.081813
      dyz     :     0.098962
      dx2y2   :     0.084426
      dxy     :     0.077802
      f0      :     0.003576  f :     0.037107
      f+1     :     0.006317
      f-1     :     0.005257
      f+2     :     0.004717
      f-2     :     0.004373
      f+3     :     0.006621
      f-3     :     0.006245
 48 C s       :     2.771448  s :     2.771448
      pz      :     1.020356  p :     3.030601
      px      :     1.003901
      py      :     1.006344
      dz2     :     0.105074  d :     0.401671
      dxz     :     0.032245
      dyz     :     0.082341
      dx2y2   :     0.109006
      dxy     :     0.073006
      f0      :     0.003561  f :     0.041666
      f+1     :     0.004697
      f-1     :     0.005884
      f+2     :     0.006594
      f-2     :     0.007809
      f+3     :     0.007513
      f-3     :     0.005608
 49 C s       :     2.780516  s :     2.780516
      pz      :     1.019699  p :     3.028248
      px      :     0.989226
      py      :     1.019322
      dz2     :     0.039916  d :     0.389264
      dxz     :     0.086143
      dyz     :     0.091005
      dx2y2   :     0.098574
      dxy     :     0.073626
      f0      :     0.002871  f :     0.039311
      f+1     :     0.005342
      f-1     :     0.006607
      f+2     :     0.005360
      f-2     :     0.003684
      f+3     :     0.006477
      f-3     :     0.008970
 50 H s       :     0.823068  s :     0.823068
      pz      :     0.020653  p :     0.066263
      px      :     0.028784
      py      :     0.016826
 51 H s       :     0.822857  s :     0.822857
      pz      :     0.027187  p :     0.053328
      px      :     0.010756
      py      :     0.015385
 52 H s       :     0.822411  s :     0.822411
      pz      :     0.029938  p :     0.048533
      px      :     0.009122
      py      :     0.009473
 53 H s       :     0.819135  s :     0.819135
      pz      :     0.021555  p :     0.065711
      px      :     0.026168
      py      :     0.017988
 54 H s       :     0.825565  s :     0.825565
      pz      :     0.023310  p :     0.057763
      px      :     0.017746
      py      :     0.016707
 55 H s       :     0.824656  s :     0.824656
      pz      :     0.019362  p :     0.052931
      px      :     0.011136
      py      :     0.022432
 56 H s       :     0.820066  s :     0.820066
      pz      :     0.012610  p :     0.059698
      px      :     0.033907
      py      :     0.013181
 57 H s       :     0.820813  s :     0.820813
      pz      :     0.033668  p :     0.065634
      px      :     0.016317
      py      :     0.015650
 58 H s       :     0.812684  s :     0.812684
      pz      :     0.020012  p :     0.056723
      px      :     0.023068
      py      :     0.013643
 59 H s       :     0.823449  s :     0.823449
      pz      :     0.027088  p :     0.063964
      px      :     0.012902
      py      :     0.023974
 60 C s       :     2.767727  s :     2.767727
      pz      :     1.017598  p :     3.036976
      px      :     1.011984
      py      :     1.007394
      dz2     :     0.077118  d :     0.387904
      dxz     :     0.060016
      dyz     :     0.078004
      dx2y2   :     0.091458
      dxy     :     0.081310
      f0      :     0.005488  f :     0.040244
      f+1     :     0.003274
      f-1     :     0.005667
      f+2     :     0.004834
      f-2     :     0.006784
      f+3     :     0.005308
      f-3     :     0.008889
 61 C s       :     2.749348  s :     2.749348
      pz      :     1.033992  p :     3.029806
      px      :     1.009222
      py      :     0.986592
      dz2     :     0.097675  d :     0.428982
      dxz     :     0.067727
      dyz     :     0.060872
      dx2y2   :     0.087105
      dxy     :     0.115602
      f0      :     0.005527  f :     0.044785
      f+1     :     0.005886
      f-1     :     0.003816
      f+2     :     0.004944
      f-2     :     0.008699
      f+3     :     0.008355
      f-3     :     0.007559
 62 C s       :     2.762940  s :     2.762940
      pz      :     1.022850  p :     3.033123
      px      :     1.009634
      py      :     1.000639
      dz2     :     0.050944  d :     0.403005
      dxz     :     0.084772
      dyz     :     0.098436
      dx2y2   :     0.099197
      dxy     :     0.069655
      f0      :     0.003876  f :     0.042089
      f+1     :     0.006413
      f-1     :     0.006285
      f+2     :     0.006451
      f-2     :     0.004317
      f+3     :     0.007371
      f-3     :     0.007377
 63 C s       :     2.790738  s :     2.790738
      pz      :     1.028737  p :     3.025050
      px      :     0.995696
      py      :     1.000617
      dz2     :     0.076040  d :     0.383495
      dxz     :     0.059147
      dyz     :     0.053221
      dx2y2   :     0.086111
      dxy     :     0.108976
      f0      :     0.005830  f :     0.037358
      f+1     :     0.002423
      f-1     :     0.003164
      f+2     :     0.005451
      f-2     :     0.006068
      f+3     :     0.008175
      f-3     :     0.006247
 64 C s       :     2.811165  s :     2.811165
      pz      :     1.010584  p :     3.022996
      px      :     1.005718
      py      :     1.006694
      dz2     :     0.061571  d :     0.352085
      dxz     :     0.081347
      dyz     :     0.061612
      dx2y2   :     0.083864
      dxy     :     0.063691
      f0      :     0.003736  f :     0.035768
      f+1     :     0.006164
      f-1     :     0.003709
      f+2     :     0.005457
      f-2     :     0.004175
      f+3     :     0.006095
      f-3     :     0.006432
 65 H s       :     0.820425  s :     0.820425
      pz      :     0.033938  p :     0.065897
      px      :     0.016076
      py      :     0.015883
 66 H s       :     0.819364  s :     0.819364
      pz      :     0.017984  p :     0.064562
      px      :     0.029344
      py      :     0.017234
 67 H s       :     0.821876  s :     0.821876
      pz      :     0.013380  p :     0.052297
      px      :     0.016083
      py      :     0.022833
 68 H s       :     0.821857  s :     0.821857
      pz      :     0.036556  p :     0.077085
      px      :     0.019079
      py      :     0.021450
 69 H s       :     0.821276  s :     0.821276
      pz      :     0.026647  p :     0.066002
      px      :     0.015254
      py      :     0.024102
 70 H s       :     0.817881  s :     0.817881
      pz      :     0.020216  p :     0.056441
      px      :     0.023752
      py      :     0.012472
 71 H s       :     0.823829  s :     0.823829
      pz      :     0.034112  p :     0.062995
      px      :     0.014758
      py      :     0.014125
 72 H s       :     0.826003  s :     0.826003
      pz      :     0.014802  p :     0.053295
      px      :     0.021611
      py      :     0.016883
 73 H s       :     0.818047  s :     0.818047
      pz      :     0.029850  p :     0.055810
      px      :     0.015581
      py      :     0.010378
 74 H s       :     0.815119  s :     0.815119
      pz      :     0.016158  p :     0.051623
      px      :     0.011186
      py      :     0.024279
 75 C s       :     2.759955  s :     2.759955
      pz      :     1.005018  p :     3.023589
      px      :     1.005450
      py      :     1.013121
      dz2     :     0.083538  d :     0.415469
      dxz     :     0.087201
      dyz     :     0.092442
      dx2y2   :     0.065802
      dxy     :     0.086486
      f0      :     0.007755  f :     0.044638
      f+1     :     0.005500
      f-1     :     0.007750
      f+2     :     0.008009
      f-2     :     0.003649
      f+3     :     0.004921
      f-3     :     0.007053
 76 C s       :     2.758365  s :     2.758365
      pz      :     1.003891  p :     3.030215
      px      :     1.012452
      py      :     1.013872
      dz2     :     0.096310  d :     0.423226
      dxz     :     0.043520
      dyz     :     0.097838
      dx2y2   :     0.102159
      dxy     :     0.083399
      f0      :     0.004930  f :     0.043866
      f+1     :     0.006910
      f-1     :     0.006200
      f+2     :     0.006423
      f-2     :     0.006333
      f+3     :     0.007912
      f-3     :     0.005158
 77 C s       :     2.786667  s :     2.786667
      pz      :     1.009059  p :     3.021063
      px      :     1.019548
      py      :     0.992456
      dz2     :     0.070404  d :     0.382213
      dxz     :     0.067759
      dyz     :     0.102487
      dx2y2   :     0.063044
      dxy     :     0.078518
      f0      :     0.008594  f :     0.038461
      f+1     :     0.002504
      f-1     :     0.005784
      f+2     :     0.007130
      f-2     :     0.005876
      f+3     :     0.003972
      f-3     :     0.004600
 78 C s       :     2.767975  s :     2.767975
      pz      :     1.009080  p :     3.022831
      px      :     1.007475
      py      :     1.006276
      dz2     :     0.084086  d :     0.406256
      dxz     :     0.055944
      dyz     :     0.097200
      dx2y2   :     0.106499
      dxy     :     0.062527
      f0      :     0.003283  f :     0.042629
      f+1     :     0.005354
      f-1     :     0.009552
      f+2     :     0.005405
      f-2     :     0.006151
      f+3     :     0.009378
      f-3     :     0.003506
 79 C s       :     2.767033  s :     2.767033
      pz      :     1.006285  p :     3.022380
      px      :     1.009951
      py      :     1.006144
      dz2     :     0.091094  d :     0.421208
      dxz     :     0.074978
      dyz     :     0.103520
      dx2y2   :     0.043657
      dxy     :     0.107959
      f0      :     0.006675  f :     0.044552
      f+1     :     0.004405
      f-1     :     0.010173
      f+2     :     0.006514
      f-2     :     0.007171
      f+3     :     0.003107
      f-3     :     0.006507
 80 H s       :     0.815254  s :     0.815254
      pz      :     0.023705  p :     0.060904
      px      :     0.023050
      py      :     0.014148
 81 H s       :     0.814155  s :     0.814155
      pz      :     0.011668  p :     0.055820
      px      :     0.028001
      py      :     0.016151
 82 H s       :     0.824390  s :     0.824390
      pz      :     0.013379  p :     0.059622
      px      :     0.032850
      py      :     0.013393
 83 H s       :     0.814678  s :     0.814678
      pz      :     0.028981  p :     0.062624
      px      :     0.017252
      py      :     0.016391
 84 H s       :     0.824436  s :     0.824436
      pz      :     0.016849  p :     0.059534
      px      :     0.016284
      py      :     0.026401
 85 H s       :     0.824260  s :     0.824260
      pz      :     0.013292  p :     0.052687
      px      :     0.026121
      py      :     0.013275
 86 H s       :     0.822958  s :     0.822958
      pz      :     0.031666  p :     0.066904
      px      :     0.020413
      py      :     0.014825
 87 H s       :     0.812138  s :     0.812138
      pz      :     0.011298  p :     0.054628
      px      :     0.031116
      py      :     0.012214
 88 H s       :     0.819836  s :     0.819836
      pz      :     0.017604  p :     0.052769
      px      :     0.019621
      py      :     0.015544
 89 H s       :     0.821318  s :     0.821318
      pz      :     0.012050  p :     0.058706
      px      :     0.027899
      py      :     0.018757


                      *****************************
                      * 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      6.1151     6.0000    -0.1151     3.8820     3.8820     0.0000
  1 C      6.2096     6.0000    -0.2096     3.8252     3.8252     0.0000
  2 C      6.1616     6.0000    -0.1616     3.8656     3.8656    -0.0000
  3 C      6.1894     6.0000    -0.1894     3.8945     3.8945    -0.0000
  4 C      6.1318     6.0000    -0.1318     3.9270     3.9270     0.0000
  5 H      0.9040     1.0000     0.0960     0.9707     0.9707     0.0000
  6 H      0.9385     1.0000     0.0615     0.9923     0.9923     0.0000
  7 H      0.9138     1.0000     0.0862     0.9727     0.9727     0.0000
  8 H      0.9413     1.0000     0.0587     0.9803     0.9803     0.0000
  9 H      0.9435     1.0000     0.0565     0.9885     0.9885     0.0000
 10 H      0.9064     1.0000     0.0936     0.9698     0.9698    -0.0000
 11 H      0.9054     1.0000     0.0946     0.9740     0.9740     0.0000
 12 H      0.9005     1.0000     0.0995     0.9698     0.9698    -0.0000
 13 H      0.9112     1.0000     0.0888     0.9749     0.9749    -0.0000
 14 H      0.9187     1.0000     0.0813     0.9734     0.9734    -0.0000
 15 C      6.1635     6.0000    -0.1635     3.9020     3.9020    -0.0000
 16 C      6.1678     6.0000    -0.1678     3.9298     3.9298    -0.0000
 17 C      6.1684     6.0000    -0.1684     3.8814     3.8814    -0.0000
 18 C      6.2116     6.0000    -0.2116     3.9292     3.9292    -0.0000
 19 C      6.1069     6.0000    -0.1069     3.8838     3.8838    -0.0000
 20 H      0.9295     1.0000     0.0705     0.9818     0.9818    -0.0000
 21 H      0.9191     1.0000     0.0809     0.9774     0.9774    -0.0000
 22 H      0.9043     1.0000     0.0957     0.9767     0.9767    -0.0000
 23 H      0.9269     1.0000     0.0731     0.9808     0.9808    -0.0000
 24 H      0.9113     1.0000     0.0887     0.9820     0.9820     0.0000
 25 H      0.9155     1.0000     0.0845     0.9755     0.9755     0.0000
 26 H      0.9104     1.0000     0.0896     0.9719     0.9719    -0.0000
 27 H      0.9215     1.0000     0.0785     0.9778     0.9778    -0.0000
 28 H      0.9366     1.0000     0.0634     0.9842     0.9842    -0.0000
 29 H      0.9071     1.0000     0.0929     0.9782     0.9782    -0.0000
 30 C      6.1838     6.0000    -0.1838     3.8864     3.8864    -0.0000
 31 C      6.1788     6.0000    -0.1788     3.8955     3.8955     0.0000
 32 C      6.1300     6.0000    -0.1300     3.9002     3.9002     0.0000
 33 C      6.1916     6.0000    -0.1916     3.9249     3.9249    -0.0000
 34 C      6.0888     6.0000    -0.0888     3.8713     3.8713    -0.0000
 35 H      0.9054     1.0000     0.0946     0.9704     0.9704     0.0000
 36 H      0.9196     1.0000     0.0804     0.9746     0.9746    -0.0000
 37 H      0.9135     1.0000     0.0865     0.9798     0.9798    -0.0000
 38 H      0.9453     1.0000     0.0547     0.9943     0.9943    -0.0000
 39 H      0.8963     1.0000     0.1037     0.9697     0.9697    -0.0000
 40 H      0.9347     1.0000     0.0653     0.9793     0.9793     0.0000
 41 H      0.9203     1.0000     0.0797     0.9713     0.9713    -0.0000
 42 H      0.8937     1.0000     0.1063     0.9627     0.9627    -0.0000
 43 H      0.9000     1.0000     0.1000     0.9714     0.9714     0.0000
 44 H      1.0110     1.0000    -0.0110     1.0244     1.0244    -0.0000
 45 C      6.1990     6.0000    -0.1990     3.9217     3.9217    -0.0000
 46 C      6.1317     6.0000    -0.1317     3.8544     3.8544    -0.0000
 47 C      6.2339     6.0000    -0.2339     3.9011     3.9011     0.0000
 48 C      6.1151     6.0000    -0.1151     3.8619     3.8619     0.0000
 49 C      6.1519     6.0000    -0.1519     3.8828     3.8828    -0.0000
 50 H      0.8987     1.0000     0.1013     0.9740     0.9740    -0.0000
 51 H      0.9307     1.0000     0.0693     0.9792     0.9792    -0.0000
 52 H      0.9100     1.0000     0.0900     0.9770     0.9770    -0.0000
 53 H      0.9199     1.0000     0.0801     0.9836     0.9836     0.0000
 54 H      0.9079     1.0000     0.0921     0.9731     0.9731     0.0000
 55 H      0.9187     1.0000     0.0813     0.9716     0.9716    -0.0000
 56 H      0.9161     1.0000     0.0839     0.9797     0.9797     0.0000
 57 H      0.9283     1.0000     0.0717     0.9809     0.9809     0.0000
 58 H      0.9238     1.0000     0.0762     0.9786     0.9786     0.0000
 59 H      0.9147     1.0000     0.0853     0.9813     0.9813     0.0000
 60 C      6.1653     6.0000    -0.1653     3.9132     3.9132    -0.0000
 61 C      6.1360     6.0000    -0.1360     3.8594     3.8594    -0.0000
 62 C      6.1582     6.0000    -0.1582     3.8857     3.8857    -0.0000
 63 C      6.1752     6.0000    -0.1752     3.8907     3.8907    -0.0000
 64 C      6.1575     6.0000    -0.1575     3.9120     3.9120    -0.0000
 65 H      0.9123     1.0000     0.0877     0.9760     0.9760     0.0000
 66 H      0.9247     1.0000     0.0753     0.9767     0.9767     0.0000
 67 H      0.9563     1.0000     0.0437     0.9763     0.9763    -0.0000
 68 H      0.9212     1.0000     0.0788     0.9794     0.9794    -0.0000
 69 H      0.9114     1.0000     0.0886     0.9800     0.9800    -0.0000
 70 H      0.9308     1.0000     0.0692     0.9791     0.9791    -0.0000
 71 H      0.9237     1.0000     0.0763     0.9782     0.9782    -0.0000
 72 H      0.9120     1.0000     0.0880     0.9704     0.9704     0.0000
 73 H      0.8989     1.0000     0.1011     0.9721     0.9721    -0.0000
 74 H      0.9148     1.0000     0.0852     0.9805     0.9805    -0.0000
 75 C      6.1437     6.0000    -0.1437     3.9288     3.9288    -0.0000
 76 C      6.0742     6.0000    -0.0742     3.8391     3.8391    -0.0000
 77 C      6.2414     6.0000    -0.2414     3.9355     3.9355     0.0000
 78 C      6.0923     6.0000    -0.0923     3.8528     3.8528    -0.0000
 79 C      6.2256     6.0000    -0.2256     3.9227     3.9227    -0.0000
 80 H      0.9136     1.0000     0.0864     0.9761     0.9761     0.0000
 81 H      0.9327     1.0000     0.0673     0.9829     0.9829     0.0000
 82 H      0.9450     1.0000     0.0550     0.9834     0.9834    -0.0000
 83 H      0.9299     1.0000     0.0701     0.9763     0.9763    -0.0000
 84 H      0.9027     1.0000     0.0973     0.9789     0.9789     0.0000
 85 H      0.9187     1.0000     0.0813     0.9705     0.9705     0.0000
 86 H      0.9104     1.0000     0.0896     0.9757     0.9757     0.0000
 87 H      0.9339     1.0000     0.0661     0.9784     0.9784    -0.0000
 88 H      0.9229     1.0000     0.0771     0.9725     0.9725    -0.0000
 89 H      0.9104     1.0000     0.0896     0.9737     0.9737    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9473 B(  0-C ,  4-C ) :   0.9881 B(  0-C ,  5-H ) :   0.9829 
B(  0-C ,  6-H ) :   1.0034 B(  1-C ,  2-C ) :   0.9350 B(  1-C ,  7-H ) :   1.0006 
B(  1-C ,  8-H ) :   0.9983 B(  2-C ,  3-C ) :   0.9626 B(  2-C ,  9-H ) :   1.0071 
B(  2-C , 10-H ) :   0.9919 B(  3-C ,  4-C ) :   0.9763 B(  3-C , 11-H ) :   0.9985 
B(  3-C , 12-H ) :   0.9859 B(  4-C , 13-H ) :   0.9978 B(  4-C , 14-H ) :   0.9877 
B( 15-C , 16-C ) :   0.9887 B( 15-C , 19-C ) :   0.9666 B( 15-C , 20-H ) :   0.9891 
B( 15-C , 21-H ) :   0.9834 B( 16-C , 17-C ) :   0.9761 B( 16-C , 22-H ) :   0.9821 
B( 16-C , 23-H ) :   0.9911 B( 17-C , 18-C ) :   0.9694 B( 17-C , 24-H ) :   0.9894 
B( 17-C , 25-H ) :   0.9932 B( 18-C , 19-C ) :   0.9807 B( 18-C , 26-H ) :   0.9814 
B( 18-C , 27-H ) :   0.9959 B( 19-C , 28-H ) :   0.9898 B( 19-C , 29-H ) :   0.9817 
B( 30-C , 31-C ) :   0.9693 B( 30-C , 34-C ) :   0.9570 B( 30-C , 35-H ) :   0.9905 
B( 30-C , 36-H ) :   0.9960 B( 31-C , 32-C ) :   0.9690 B( 31-C , 37-H ) :   0.9904 
B( 31-C , 38-H ) :   1.0024 B( 32-C , 33-C ) :   0.9795 B( 32-C , 39-H ) :   0.9819 
B( 32-C , 40-H ) :   1.0039 B( 33-C , 34-C ) :   0.9613 B( 33-C , 41-H ) :   0.9859 
B( 33-C , 42-H ) :   0.9933 B( 34-C , 43-H ) :   0.9796 B( 34-C , 44-H ) :   1.0029 
B( 45-C , 46-C ) :   0.9640 B( 45-C , 49-C ) :   0.9745 B( 45-C , 50-H ) :   0.9896 
B( 45-C , 51-H ) :   0.9982 B( 46-C , 47-C ) :   0.9587 B( 46-C , 52-H ) :   0.9825 
B( 46-C , 53-H ) :   1.0001 B( 47-C , 48-C ) :   0.9678 B( 47-C , 54-H ) :   0.9900 
B( 47-C , 55-H ) :   0.9966 B( 48-C , 49-C ) :   0.9586 B( 48-C , 56-H ) :   0.9871 
B( 48-C , 57-H ) :   0.9948 B( 49-C , 58-H ) :   0.9952 B( 49-C , 59-H ) :   0.9906 
B( 60-C , 61-C ) :   0.9523 B( 60-C , 64-C ) :   0.9925 B( 60-C , 65-H ) :   0.9898 
B( 60-C , 66-H ) :   0.9997 B( 61-C , 62-C ) :   0.9614 B( 61-C , 67-H ) :   0.9962 
B( 61-C , 68-H ) :   1.0012 B( 62-C , 63-C ) :   0.9628 B( 62-C , 69-H ) :   0.9954 
B( 62-C , 70-H ) :   0.9917 B( 63-C , 64-C ) :   0.9767 B( 63-C , 71-H ) :   0.9999 
B( 63-C , 72-H ) :   0.9897 B( 64-C , 73-H ) :   0.9792 B( 64-C , 74-H ) :   0.9847 
B( 75-C , 76-C ) :   0.9738 B( 75-C , 79-C ) :   0.9896 B( 75-C , 80-H ) :   0.9900 
B( 75-C , 81-H ) :   0.9865 B( 76-C , 77-C ) :   0.9583 B( 76-C , 82-H ) :   0.9872 
B( 76-C , 83-H ) :   1.0005 B( 77-C , 78-C ) :   0.9776 B( 77-C , 84-H ) :   0.9903 
B( 77-C , 85-H ) :   0.9957 B( 78-C , 79-C ) :   0.9638 B( 78-C , 86-H ) :   0.9897 
B( 78-C , 87-H ) :   0.9975 B( 79-C , 88-H ) :   0.9905 B( 79-C , 89-H ) :   0.9985 


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

Total SCF time: 0 days 0 hours 3 min 54 sec 

Total time                  ....     234.899 sec
Sum of individual times     ....     230.976 sec  ( 98.3%)

Fock matrix formation       ....     216.745 sec  ( 92.3%)
  Split-RI-J                ....      20.191 sec  (  9.3% of F)
  Chain of spheres X        ....     195.555 sec  ( 90.2% of F)
Diagonalization             ....       2.243 sec  (  1.0%)
Density matrix formation    ....       0.337 sec  (  0.1%)
Population analysis         ....       0.534 sec  (  0.2%)
Initial guess               ....       1.923 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.808 sec  (  0.8%)
SOSCF solution              ....       2.098 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 287.5 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 (    0.131 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.921 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 (    1.714 sec)
  Aux angular momentum 1               ... done (    2.673 sec)
  Aux angular momentum 2               ... done (    2.806 sec)
  Aux angular momentum 3               ... done (    1.856 sec)
  Aux angular momentum 4               ... done (    0.774 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    10.200 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IJV ( 0.17 GB; CompressionRatio= 1.00)
(ij|v) transformation done in     0.793 sec

IA-Transformation
Memory available                       ... 4225 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.054 sec

  Phase 2 completed in     7.462 sec
RI-Integral transformation completed in    17.742 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 =  1215.592 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.065606887 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                  ...    24149
Total number of batches                      ...      421
Average number of points per batch           ...       57
Average number of grid points per atom       ...      268

Memory available               ... 4110.1 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6357e-01 (   9.6 sec)
     CP-SCF ITERATION   1:   3.4947e-02 (   9.7 sec)
     CP-SCF ITERATION   2:   7.9540e-03 (   9.9 sec)
     CP-SCF ITERATION   3:   1.5596e-03 (   9.8 sec)
     CP-SCF ITERATION   4:   4.5902e-04 (   9.8 sec)
     CP-SCF ITERATION   5:   9.5920e-05 (   9.7 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                  ...   404886
Total number of batches                      ...     6370
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4499
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 :   -0.123641
   1 C :   -0.217496
   2 C :   -0.168716
   3 C :   -0.198400
   4 C :   -0.139392
   5 H :    0.099794
   6 H :    0.065675
   7 H :    0.090223
   8 H :    0.062741
   9 H :    0.060224
  10 H :    0.097942
  11 H :    0.098654
  12 H :    0.103372
  13 H :    0.092824
  14 H :    0.085475
  15 C :   -0.171271
  16 C :   -0.176297
  17 C :   -0.175413
  18 C :   -0.219997
  19 C :   -0.114560
  20 H :    0.074412
  21 H :    0.084923
  22 H :    0.099662
  23 H :    0.077085
  24 H :    0.092401
  25 H :    0.088294
  26 H :    0.093468
  27 H :    0.082374
  28 H :    0.067410
  29 H :    0.096949
  30 C :   -0.191829
  31 C :   -0.186519
  32 C :   -0.137290
  33 C :   -0.201061
  34 C :   -0.094789
  35 H :    0.098639
  36 H :    0.084491
  37 H :    0.090352
  38 H :    0.058169
  39 H :    0.107710
  40 H :    0.069190
  41 H :    0.083935
  42 H :    0.110401
  43 H :    0.104126
  44 H :   -0.008074
  45 C :   -0.206701
  46 C :   -0.139112
  47 C :   -0.241630
  48 C :   -0.122880
  49 C :   -0.159323
  50 H :    0.105220
  51 H :    0.072921
  52 H :    0.093792
  53 H :    0.083911
  54 H :    0.095742
  55 H :    0.085157
  56 H :    0.087833
  57 H :    0.075577
  58 H :    0.079943
  59 H :    0.089173
  60 C :   -0.172772
  61 C :   -0.143297
  62 C :   -0.165702
  63 C :   -0.182943
  64 C :   -0.165297
  65 H :    0.091450
  66 H :    0.079158
  67 H :    0.047336
  68 H :    0.082686
  69 H :    0.092622
  70 H :    0.073050
  71 H :    0.080048
  72 H :    0.091699
  73 H :    0.104906
  74 H :    0.088913
  75 C :   -0.151058
  76 C :   -0.081572
  77 C :   -0.249040
  78 C :   -0.099954
  79 C :   -0.233710
  80 H :    0.090421
  81 H :    0.070759
  82 H :    0.058278
  83 H :    0.074265
  84 H :    0.100889
  85 H :    0.085143
  86 H :    0.093558
  87 H :    0.069974
  88 H :    0.080943
  89 H :    0.093457
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.233206
   1 C :   -0.257242
   2 C :   -0.245334
   3 C :   -0.246067
   4 C :   -0.235594
   5 H :    0.120876
   6 H :    0.121007
   7 H :    0.117473
   8 H :    0.112793
   9 H :    0.124075
  10 H :    0.114012
  11 H :    0.129091
  12 H :    0.130388
  13 H :    0.117381
  14 H :    0.118682
  15 C :   -0.252561
  16 C :   -0.246597
  17 C :   -0.241016
  18 C :   -0.250013
  19 C :   -0.254473
  20 H :    0.114345
  21 H :    0.130013
  22 H :    0.126740
  23 H :    0.126370
  24 H :    0.116980
  25 H :    0.128255
  26 H :    0.128100
  27 H :    0.122642
  28 H :    0.130265
  29 H :    0.121288
  30 C :   -0.244752
  31 C :   -0.235575
  32 C :   -0.246444
  33 C :   -0.239223
  34 C :   -0.242809
  35 H :    0.115138
  36 H :    0.119331
  37 H :    0.120180
  38 H :    0.116015
  39 H :    0.116878
  40 H :    0.127691
  41 H :    0.129242
  42 H :    0.112756
  43 H :    0.124643
  44 H :    0.134462
  45 C :   -0.237160
  46 C :   -0.239244
  47 C :   -0.245653
  48 C :   -0.248343
  49 C :   -0.240810
  50 H :    0.112539
  51 H :    0.125486
  52 H :    0.130907
  53 H :    0.116917
  54 H :    0.118472
  55 H :    0.124189
  56 H :    0.122018
  57 H :    0.115224
  58 H :    0.132194
  59 H :    0.114441
  60 C :   -0.235949
  61 C :   -0.255699
  62 C :   -0.244258
  63 C :   -0.240426
  64 C :   -0.226249
  65 H :    0.115413
  66 H :    0.117694
  67 H :    0.127242
  68 H :    0.102694
  69 H :    0.114460
  70 H :    0.127286
  71 H :    0.114922
  72 H :    0.122517
  73 H :    0.128084
  74 H :    0.135097
  75 C :   -0.246748
  76 C :   -0.258562
  77 C :   -0.232546
  78 C :   -0.242825
  79 C :   -0.258568
  80 H :    0.125522
  81 H :    0.131578
  82 H :    0.117602
  83 H :    0.124276
  84 H :    0.117915
  85 H :    0.124773
  86 H :    0.111931
  87 H :    0.134742
  88 H :    0.129025
  89 H :    0.121668

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.769100  s :     2.769100
      pz      :     0.998708  p :     3.004189
      px      :     0.989730
      py      :     1.015751
      dz2     :     0.095950  d :     0.413875
      dxz     :     0.086497
      dyz     :     0.056594
      dx2y2   :     0.098735
      dxy     :     0.076098
      f0      :     0.004294  f :     0.046042
      f+1     :     0.008547
      f-1     :     0.006330
      f+2     :     0.006231
      f-2     :     0.007709
      f+3     :     0.005697
      f-3     :     0.007234
  1 C s       :     2.766423  s :     2.766423
      pz      :     0.994146  p :     3.015530
      px      :     0.980051
      py      :     1.041333
      dz2     :     0.097579  d :     0.429883
      dxz     :     0.096114
      dyz     :     0.078625
      dx2y2   :     0.047229
      dxy     :     0.110335
      f0      :     0.008490  f :     0.045405
      f+1     :     0.008506
      f-1     :     0.005117
      f+2     :     0.006985
      f-2     :     0.005793
      f+3     :     0.004712
      f-3     :     0.005802
  2 C s       :     2.765901  s :     2.765901
      pz      :     0.996514  p :     3.016273
      px      :     0.995842
      py      :     1.023918
      dz2     :     0.086260  d :     0.417273
      dxz     :     0.105498
      dyz     :     0.062606
      dx2y2   :     0.072568
      dxy     :     0.090340
      f0      :     0.007530  f :     0.045887
      f+1     :     0.008257
      f-1     :     0.005802
      f+2     :     0.005690
      f-2     :     0.006675
      f+3     :     0.005932
      f-3     :     0.006000
  3 C s       :     2.779064  s :     2.779064
      pz      :     0.996993  p :     2.995449
      px      :     0.994225
      py      :     1.004231
      dz2     :     0.092338  d :     0.424927
      dxz     :     0.099369
      dyz     :     0.078144
      dx2y2   :     0.071109
      dxy     :     0.083967
      f0      :     0.007832  f :     0.046627
      f+1     :     0.008491
      f-1     :     0.006249
      f+2     :     0.006557
      f-2     :     0.005328
      f+3     :     0.006725
      f-3     :     0.005445
  4 C s       :     2.757064  s :     2.757064
      pz      :     0.996924  p :     3.007661
      px      :     0.995589
      py      :     1.015148
      dz2     :     0.100927  d :     0.423153
      dxz     :     0.095418
      dyz     :     0.083516
      dx2y2   :     0.048453
      dxy     :     0.094839
      f0      :     0.008015  f :     0.047716
      f+1     :     0.010051
      f-1     :     0.005545
      f+2     :     0.008173
      f-2     :     0.005671
      f+3     :     0.006989
      f-3     :     0.003271
  5 H s       :     0.814389  s :     0.814389
      pz      :     0.014444  p :     0.064735
      px      :     0.014602
      py      :     0.035688
  6 H s       :     0.811327  s :     0.811327
      pz      :     0.032500  p :     0.067666
      px      :     0.015508
      py      :     0.019658
  7 H s       :     0.812454  s :     0.812454
      pz      :     0.017933  p :     0.070072
      px      :     0.024297
      py      :     0.027842
  8 H s       :     0.816178  s :     0.816178
      pz      :     0.016551  p :     0.071029
      px      :     0.028614
      py      :     0.025864
  9 H s       :     0.806415  s :     0.806415
      pz      :     0.016882  p :     0.069510
      px      :     0.018800
      py      :     0.033828
 10 H s       :     0.815977  s :     0.815977
      pz      :     0.027117  p :     0.070011
      px      :     0.019430
      py      :     0.023463
 11 H s       :     0.810246  s :     0.810246
      pz      :     0.012462  p :     0.060663
      px      :     0.016035
      py      :     0.032166
 12 H s       :     0.814190  s :     0.814190
      pz      :     0.023005  p :     0.055422
      px      :     0.013842
      py      :     0.018575
 13 H s       :     0.807759  s :     0.807759
      pz      :     0.023951  p :     0.074860
      px      :     0.021084
      py      :     0.029824
 14 H s       :     0.813438  s :     0.813438
      pz      :     0.015031  p :     0.067880
      px      :     0.022512
      py      :     0.030336
 15 C s       :     2.769077  s :     2.769077
      pz      :     0.992470  p :     2.996225
      px      :     1.000048
      py      :     1.003707
      dz2     :     0.057523  d :     0.438717
      dxz     :     0.084906
      dyz     :     0.121127
      dx2y2   :     0.079647
      dxy     :     0.095512
      f0      :     0.004059  f :     0.048542
      f+1     :     0.007832
      f-1     :     0.006931
      f+2     :     0.005809
      f-2     :     0.006827
      f+3     :     0.009879
      f-3     :     0.007205
 16 C s       :     2.775643  s :     2.775643
      pz      :     0.997704  p :     2.996125
      px      :     0.997479
      py      :     1.000942
      dz2     :     0.100147  d :     0.427876
      dxz     :     0.059293
      dyz     :     0.090879
      dx2y2   :     0.069903
      dxy     :     0.107655
      f0      :     0.004829  f :     0.046952
      f+1     :     0.006445
      f-1     :     0.007831
      f+2     :     0.006595
      f-2     :     0.007937
      f+3     :     0.005706
      f-3     :     0.007609
 17 C s       :     2.777894  s :     2.777894
      pz      :     1.004710  p :     3.001767
      px      :     0.987325
      py      :     1.009732
      dz2     :     0.068721  d :     0.415384
      dxz     :     0.112740
      dyz     :     0.077794
      dx2y2   :     0.094762
      dxy     :     0.061366
      f0      :     0.007550  f :     0.045971
      f+1     :     0.007002
      f-1     :     0.004689
      f+2     :     0.006619
      f-2     :     0.008209
      f+3     :     0.005870
      f-3     :     0.006031
 18 C s       :     2.788121  s :     2.788121
      pz      :     1.001034  p :     2.988334
      px      :     0.996600
      py      :     0.990701
      dz2     :     0.089301  d :     0.428267
      dxz     :     0.090093
      dyz     :     0.068419
      dx2y2   :     0.088648
      dxy     :     0.091806
      f0      :     0.003726  f :     0.045291
      f+1     :     0.008342
      f-1     :     0.005725
      f+2     :     0.007161
      f-2     :     0.007223
      f+3     :     0.007763
      f-3     :     0.005351
 19 C s       :     2.770190  s :     2.770190
      pz      :     0.999463  p :     2.998142
      px      :     0.997396
      py      :     1.001282
      dz2     :     0.052654  d :     0.437700
      dxz     :     0.107201
      dyz     :     0.099970
      dx2y2   :     0.067784
      dxy     :     0.110091
      f0      :     0.004638  f :     0.048441
      f+1     :     0.006173
      f-1     :     0.007689
      f+2     :     0.006056
      f-2     :     0.007372
      f+3     :     0.007525
      f-3     :     0.008988
 20 H s       :     0.814582  s :     0.814582
      pz      :     0.026648  p :     0.071073
      px      :     0.017727
      py      :     0.026699
 21 H s       :     0.810142  s :     0.810142
      pz      :     0.029363  p :     0.059844
      px      :     0.016131
      py      :     0.014350
 22 H s       :     0.811466  s :     0.811466
      pz      :     0.032238  p :     0.061794
      px      :     0.014174
      py      :     0.015383
 23 H s       :     0.808830  s :     0.808830
      pz      :     0.013357  p :     0.064801
      px      :     0.029291
      py      :     0.022153
 24 H s       :     0.815419  s :     0.815419
      pz      :     0.017288  p :     0.067601
      px      :     0.015150
      py      :     0.035162
 25 H s       :     0.812311  s :     0.812311
      pz      :     0.021136  p :     0.059433
      px      :     0.024395
      py      :     0.013903
 26 H s       :     0.819584  s :     0.819584
      pz      :     0.010803  p :     0.052316
      px      :     0.013907
      py      :     0.027605
 27 H s       :     0.812797  s :     0.812797
      pz      :     0.031444  p :     0.064561
      px      :     0.015157
      py      :     0.017960
 28 H s       :     0.806941  s :     0.806941
      pz      :     0.026700  p :     0.062794
      px      :     0.016203
      py      :     0.019891
 29 H s       :     0.813214  s :     0.813214
      pz      :     0.019683  p :     0.065497
      px      :     0.024342
      py      :     0.021472
 30 C s       :     2.768553  s :     2.768553
      pz      :     0.993315  p :     3.011196
      px      :     0.999866
      py      :     1.018015
      dz2     :     0.054952  d :     0.419599
      dxz     :     0.099292
      dyz     :     0.110677
      dx2y2   :     0.081667
      dxy     :     0.073011
      f0      :     0.006864  f :     0.045403
      f+1     :     0.008993
      f-1     :     0.003589
      f+2     :     0.007792
      f-2     :     0.005754
      f+3     :     0.006660
      f-3     :     0.005751
 31 C s       :     2.779139  s :     2.779139
      pz      :     0.985905  p :     2.993392
      px      :     0.987730
      py      :     1.019758
      dz2     :     0.101603  d :     0.418651
      dxz     :     0.101248
      dyz     :     0.069185
      dx2y2   :     0.032435
      dxy     :     0.114180
      f0      :     0.009563  f :     0.044393
      f+1     :     0.007505
      f-1     :     0.004890
      f+2     :     0.007817
      f-2     :     0.006329
      f+3     :     0.005068
      f-3     :     0.003222
 32 C s       :     2.758193  s :     2.758193
      pz      :     1.002745  p :     3.011952
      px      :     0.995853
      py      :     1.013354
      dz2     :     0.071964  d :     0.427590
      dxz     :     0.109458
      dyz     :     0.066848
      dx2y2   :     0.100311
      dxy     :     0.079009
      f0      :     0.007059  f :     0.048709
      f+1     :     0.007818
      f-1     :     0.004853
      f+2     :     0.004729
      f-2     :     0.010848
      f+3     :     0.006642
      f-3     :     0.006759
 33 C s       :     2.775276  s :     2.775276
      pz      :     0.989485  p :     2.999112
      px      :     0.998985
      py      :     1.010642
      dz2     :     0.093744  d :     0.419099
      dxz     :     0.082201
      dyz     :     0.092473
      dx2y2   :     0.054456
      dxy     :     0.096226
      f0      :     0.007626  f :     0.045736
      f+1     :     0.008974
      f-1     :     0.005571
      f+2     :     0.007038
      f-2     :     0.004263
      f+3     :     0.007407
      f-3     :     0.004858
 34 C s       :     2.778691  s :     2.778691
      pz      :     0.989815  p :     3.001737
      px      :     1.005732
      py      :     1.006189
      dz2     :     0.097697  d :     0.416966
      dxz     :     0.111006
      dyz     :     0.055690
      dx2y2   :     0.103907
      dxy     :     0.048665
      f0      :     0.007745  f :     0.045415
      f+1     :     0.008261
      f-1     :     0.007064
      f+2     :     0.004637
      f-2     :     0.006492
      f+3     :     0.004265
      f-3     :     0.006952
 35 H s       :     0.817662  s :     0.817662
      pz      :     0.023085  p :     0.067201
      px      :     0.017036
      py      :     0.027081
 36 H s       :     0.810030  s :     0.810030
      pz      :     0.022649  p :     0.070639
      px      :     0.016501
      py      :     0.031488
 37 H s       :     0.817101  s :     0.817101
      pz      :     0.015864  p :     0.062719
      px      :     0.021698
      py      :     0.025156
 38 H s       :     0.816086  s :     0.816086
      pz      :     0.015325  p :     0.067899
      px      :     0.024070
      py      :     0.028504
 39 H s       :     0.814758  s :     0.814758
      pz      :     0.017356  p :     0.068364
      px      :     0.014040
      py      :     0.036968
 40 H s       :     0.801339  s :     0.801339
      pz      :     0.026169  p :     0.070970
      px      :     0.022332
      py      :     0.022469
 41 H s       :     0.814289  s :     0.814289
      pz      :     0.011634  p :     0.056469
      px      :     0.021072
      py      :     0.023763
 42 H s       :     0.815267  s :     0.815267
      pz      :     0.027663  p :     0.071977
      px      :     0.017133
      py      :     0.027181
 43 H s       :     0.815612  s :     0.815612
      pz      :     0.018104  p :     0.059745
      px      :     0.027155
      py      :     0.014486
 44 H s       :     0.801255  s :     0.801255
      pz      :     0.014138  p :     0.064283
      px      :     0.013384
      py      :     0.036760
 45 C s       :     2.783504  s :     2.783504
      pz      :     1.016918  p :     3.007073
      px      :     0.994411
      py      :     0.995744
      dz2     :     0.052115  d :     0.404006
      dxz     :     0.070896
      dyz     :     0.089473
      dx2y2   :     0.100017
      dxy     :     0.091506
      f0      :     0.004370  f :     0.042577
      f+1     :     0.003486
      f-1     :     0.006957
      f+2     :     0.006372
      f-2     :     0.004316
      f+3     :     0.009163
      f-3     :     0.007912
 46 C s       :     2.787985  s :     2.787985
      pz      :     0.999659  p :     3.004936
      px      :     1.007946
      py      :     0.997330
      dz2     :     0.079608  d :     0.402183
      dxz     :     0.065034
      dyz     :     0.073198
      dx2y2   :     0.092503
      dxy     :     0.091841
      f0      :     0.005575  f :     0.044139
      f+1     :     0.003544
      f-1     :     0.003719
      f+2     :     0.008543
      f-2     :     0.007135
      f+3     :     0.008320
      f-3     :     0.007303
 47 C s       :     2.792424  s :     2.792424
      pz      :     1.010514  p :     2.996529
      px      :     1.001143
      py      :     0.984872
      dz2     :     0.050591  d :     0.413867
      dxz     :     0.086956
      dyz     :     0.104153
      dx2y2   :     0.089087
      dxy     :     0.083079
      f0      :     0.004317  f :     0.042833
      f+1     :     0.007003
      f-1     :     0.006012
      f+2     :     0.005623
      f-2     :     0.005493
      f+3     :     0.007351
      f-3     :     0.007034
 48 C s       :     2.769688  s :     2.769688
      pz      :     1.012171  p :     3.004410
      px      :     0.996005
      py      :     0.996234
      dz2     :     0.109557  d :     0.426769
      dxz     :     0.038212
      dyz     :     0.087354
      dx2y2   :     0.113438
      dxy     :     0.078208
      f0      :     0.004498  f :     0.047476
      f+1     :     0.005495
      f-1     :     0.006659
      f+2     :     0.007358
      f-2     :     0.008604
      f+3     :     0.008480
      f-3     :     0.006383
 49 C s       :     2.778794  s :     2.778794
      pz      :     1.011825  p :     3.002217
      px      :     0.980224
      py      :     1.010168
      dz2     :     0.045444  d :     0.414734
      dxz     :     0.091186
      dyz     :     0.095948
      dx2y2   :     0.103609
      dxy     :     0.078547
      f0      :     0.003637  f :     0.045065
      f+1     :     0.006051
      f-1     :     0.007345
      f+2     :     0.006465
      f-2     :     0.004497
      f+3     :     0.007368
      f-3     :     0.009701
 50 H s       :     0.815709  s :     0.815709
      pz      :     0.022291  p :     0.071752
      px      :     0.031117
      py      :     0.018344
 51 H s       :     0.815484  s :     0.815484
      pz      :     0.029705  p :     0.059030
      px      :     0.012154
      py      :     0.017170
 52 H s       :     0.815165  s :     0.815165
      pz      :     0.032565  p :     0.053928
      px      :     0.010484
      py      :     0.010879
 53 H s       :     0.811756  s :     0.811756
      pz      :     0.023324  p :     0.071327
      px      :     0.028417
      py      :     0.019586
 54 H s       :     0.818158  s :     0.818158
      pz      :     0.025413  p :     0.063370
      px      :     0.019555
      py      :     0.018402
 55 H s       :     0.817204  s :     0.817204
      pz      :     0.021291  p :     0.058607
      px      :     0.012546
      py      :     0.024771
 56 H s       :     0.812772  s :     0.812772
      pz      :     0.013958  p :     0.065210
      px      :     0.036715
      py      :     0.014537
 57 H s       :     0.813503  s :     0.813503
      pz      :     0.036477  p :     0.071272
      px      :     0.017786
      py      :     0.017010
 58 H s       :     0.805467  s :     0.805467
      pz      :     0.022000  p :     0.062339
      px      :     0.025283
      py      :     0.015056
 59 H s       :     0.816086  s :     0.816086
      pz      :     0.029204  p :     0.069473
      px      :     0.014261
      py      :     0.026008
 60 C s       :     2.765964  s :     2.765964
      pz      :     1.009502  p :     3.010511
      px      :     1.003367
      py      :     0.997642
      dz2     :     0.082364  d :     0.413468
      dxz     :     0.065491
      dyz     :     0.082991
      dx2y2   :     0.095808
      dxy     :     0.086815
      f0      :     0.006351  f :     0.046007
      f+1     :     0.004039
      f-1     :     0.006534
      f+2     :     0.005542
      f-2     :     0.007660
      f+3     :     0.006249
      f-3     :     0.009631
 61 C s       :     2.747478  s :     2.747478
      pz      :     1.025782  p :     3.003462
      px      :     0.999682
      py      :     0.977998
      dz2     :     0.102623  d :     0.454032
      dxz     :     0.073153
      dyz     :     0.066030
      dx2y2   :     0.091949
      dxy     :     0.120278
      f0      :     0.006418  f :     0.050727
      f+1     :     0.006730
      f-1     :     0.004648
      f+2     :     0.005763
      f-2     :     0.009410
      f+3     :     0.009402
      f-3     :     0.008355
 62 C s       :     2.761179  s :     2.761179
      pz      :     1.014647  p :     3.006669
      px      :     1.000745
      py      :     0.991277
      dz2     :     0.056199  d :     0.428467
      dxz     :     0.090248
      dyz     :     0.103134
      dx2y2   :     0.104535
      dxy     :     0.074350
      f0      :     0.004635  f :     0.047943
      f+1     :     0.007148
      f-1     :     0.007053
      f+2     :     0.007664
      f-2     :     0.005086
      f+3     :     0.008143
      f-3     :     0.008213
 63 C s       :     2.788966  s :     2.788966
      pz      :     1.021174  p :     2.999301
      px      :     0.986886
      py      :     0.991241
      dz2     :     0.081581  d :     0.409095
      dxz     :     0.064329
      dyz     :     0.058573
      dx2y2   :     0.091348
      dxy     :     0.113264
      f0      :     0.006704  f :     0.043064
      f+1     :     0.003228
      f-1     :     0.003907
      f+2     :     0.006184
      f-2     :     0.006741
      f+3     :     0.008941
      f-3     :     0.007360
 64 C s       :     2.809526  s :     2.809526
      pz      :     1.002672  p :     2.997365
      px      :     0.996289
      py      :     0.998405
      dz2     :     0.066904  d :     0.378050
      dxz     :     0.086097
      dyz     :     0.067296
      dx2y2   :     0.088571
      dxy     :     0.069181
      f0      :     0.004523  f :     0.041308
      f+1     :     0.007009
      f-1     :     0.004444
      f+2     :     0.006260
      f-2     :     0.005031
      f+3     :     0.006814
      f-3     :     0.007226
 65 H s       :     0.813146  s :     0.813146
      pz      :     0.036617  p :     0.071441
      px      :     0.017474
      py      :     0.017351
 66 H s       :     0.812049  s :     0.812049
      pz      :     0.019563  p :     0.070257
      px      :     0.031954
      py      :     0.018740
 67 H s       :     0.814575  s :     0.814575
      pz      :     0.014852  p :     0.058183
      px      :     0.017964
      py      :     0.025367
 68 H s       :     0.814579  s :     0.814579
      pz      :     0.039357  p :     0.082727
      px      :     0.020461
      py      :     0.022909
 69 H s       :     0.813982  s :     0.813982
      pz      :     0.028762  p :     0.071558
      px      :     0.016629
      py      :     0.026167
 70 H s       :     0.810572  s :     0.810572
      pz      :     0.022090  p :     0.062142
      px      :     0.026123
      py      :     0.013929
 71 H s       :     0.816385  s :     0.816385
      pz      :     0.036973  p :     0.068693
      px      :     0.016230
      py      :     0.015490
 72 H s       :     0.818641  s :     0.818641
      pz      :     0.016335  p :     0.058842
      px      :     0.023771
      py      :     0.018736
 73 H s       :     0.810773  s :     0.810773
      pz      :     0.032260  p :     0.061142
      px      :     0.017187
      py      :     0.011696
 74 H s       :     0.807866  s :     0.807866
      pz      :     0.017840  p :     0.057037
      px      :     0.012551
      py      :     0.026645
 75 C s       :     2.758216  s :     2.758216
      pz      :     0.996017  p :     2.997245
      px      :     0.997740
      py      :     1.003489
      dz2     :     0.089008  d :     0.440730
      dxz     :     0.092336
      dyz     :     0.096618
      dx2y2   :     0.071553
      dxy     :     0.091215
      f0      :     0.008605  f :     0.050557
      f+1     :     0.006505
      f-1     :     0.008603
      f+2     :     0.008743
      f-2     :     0.004398
      f+3     :     0.005727
      f-3     :     0.007976
 76 C s       :     2.756558  s :     2.756558
      pz      :     0.995387  p :     3.003644
      px      :     1.004453
      py      :     1.003804
      dz2     :     0.101214  d :     0.448542
      dxz     :     0.049644
      dyz     :     0.102334
      dx2y2   :     0.107146
      dxy     :     0.088204
      f0      :     0.005696  f :     0.049817
      f+1     :     0.007758
      f-1     :     0.007159
      f+2     :     0.007162
      f-2     :     0.007121
      f+3     :     0.008771
      f-3     :     0.006150
 77 C s       :     2.784984  s :     2.784984
      pz      :     0.999706  p :     2.995368
      px      :     1.011742
      py      :     0.983920
      dz2     :     0.075089  d :     0.408015
      dxz     :     0.072976
      dyz     :     0.107832
      dx2y2   :     0.068479
      dxy     :     0.083638
      f0      :     0.009270  f :     0.044179
      f+1     :     0.003260
      f-1     :     0.006651
      f+2     :     0.008023
      f-2     :     0.006904
      f+3     :     0.004716
      f-3     :     0.005356
 78 C s       :     2.766177  s :     2.766177
      pz      :     1.000554  p :     2.996728
      px      :     1.000132
      py      :     0.996042
      dz2     :     0.088846  d :     0.431453
      dxz     :     0.061390
      dyz     :     0.102408
      dx2y2   :     0.111402
      dxy     :     0.067409
      f0      :     0.004104  f :     0.048467
      f+1     :     0.006141
      f-1     :     0.010350
      f+2     :     0.006489
      f-2     :     0.006882
      f+3     :     0.010164
      f-3     :     0.004336
 79 C s       :     2.765256  s :     2.765256
      pz      :     0.996757  p :     2.996575
      px      :     1.002594
      py      :     0.997224
      dz2     :     0.096056  d :     0.446287
      dxz     :     0.080122
      dyz     :     0.108177
      dx2y2   :     0.049552
      dxy     :     0.112380
      f0      :     0.007585  f :     0.050450
      f+1     :     0.005338
      f-1     :     0.010978
      f+2     :     0.007326
      f-2     :     0.007992
      f+3     :     0.003871
      f-3     :     0.007360
 80 H s       :     0.807955  s :     0.807955
      pz      :     0.025866  p :     0.066523
      px      :     0.025049
      py      :     0.015607
 81 H s       :     0.806925  s :     0.806925
      pz      :     0.013130  p :     0.061497
      px      :     0.030471
      py      :     0.017896
 82 H s       :     0.817030  s :     0.817030
      pz      :     0.014763  p :     0.065369
      px      :     0.035688
      py      :     0.014917
 83 H s       :     0.807263  s :     0.807263
      pz      :     0.031661  p :     0.068461
      px      :     0.018815
      py      :     0.017985
 84 H s       :     0.817092  s :     0.817092
      pz      :     0.018462  p :     0.064992
      px      :     0.017791
      py      :     0.028740
 85 H s       :     0.816874  s :     0.816874
      pz      :     0.014862  p :     0.058353
      px      :     0.028573
      py      :     0.014918
 86 H s       :     0.815643  s :     0.815643
      pz      :     0.034172  p :     0.072426
      px      :     0.022054
      py      :     0.016201
 87 H s       :     0.804882  s :     0.804882
      pz      :     0.012712  p :     0.060376
      px      :     0.034044
      py      :     0.013619
 88 H s       :     0.812526  s :     0.812526
      pz      :     0.019525  p :     0.058449
      px      :     0.021570
      py      :     0.017354
 89 H s       :     0.814002  s :     0.814002
      pz      :     0.013431  p :     0.064330
      px      :     0.030240
      py      :     0.020659


                      *****************************
                      * 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      6.1236     6.0000    -0.1236     3.9900     3.6704     0.3196
  1 C      6.2175     6.0000    -0.2175     3.9445     3.6106     0.3339
  2 C      6.1687     6.0000    -0.1687     3.9762     3.6518     0.3244
  3 C      6.1984     6.0000    -0.1984     4.0092     3.6798     0.3294
  4 C      6.1394     6.0000    -0.1394     4.0317     3.7193     0.3124
  5 H      0.9002     1.0000     0.0998     0.9796     0.9287     0.0509
  6 H      0.9343     1.0000     0.0657     1.0017     0.9498     0.0519
  7 H      0.9098     1.0000     0.0902     0.9817     0.9289     0.0527
  8 H      0.9373     1.0000     0.0627     0.9915     0.9370     0.0545
  9 H      0.9398     1.0000     0.0602     0.9993     0.9442     0.0551
 10 H      0.9021     1.0000     0.0979     0.9784     0.9291     0.0493
 11 H      0.9013     1.0000     0.0987     0.9826     0.9295     0.0532
 12 H      0.8966     1.0000     0.1034     0.9786     0.9243     0.0543
 13 H      0.9072     1.0000     0.0928     0.9839     0.9361     0.0478
 14 H      0.9145     1.0000     0.0855     0.9829     0.9328     0.0500
 15 C      6.1713     6.0000    -0.1713     4.0109     3.6901     0.3208
 16 C      6.1763     6.0000    -0.1763     4.0397     3.7157     0.3240
 17 C      6.1754     6.0000    -0.1754     3.9891     3.6695     0.3196
 18 C      6.2200     6.0000    -0.2200     4.0418     3.7117     0.3301
 19 C      6.1146     6.0000    -0.1146     3.9895     3.6739     0.3156
 20 H      0.9256     1.0000     0.0744     0.9917     0.9414     0.0502
 21 H      0.9151     1.0000     0.0849     0.9868     0.9335     0.0533
 22 H      0.9003     1.0000     0.0997     0.9854     0.9345     0.0508
 23 H      0.9229     1.0000     0.0771     0.9904     0.9376     0.0528
 24 H      0.9076     1.0000     0.0924     0.9911     0.9410     0.0502
 25 H      0.9117     1.0000     0.0883     0.9848     0.9316     0.0532
 26 H      0.9065     1.0000     0.0935     0.9811     0.9251     0.0560
 27 H      0.9176     1.0000     0.0824     0.9873     0.9348     0.0526
 28 H      0.9326     1.0000     0.0674     0.9942     0.9412     0.0530
 29 H      0.9031     1.0000     0.0969     0.9871     0.9372     0.0499
 30 C      6.1918     6.0000    -0.1918     3.9987     3.6759     0.3228
 31 C      6.1865     6.0000    -0.1865     4.0059     3.6786     0.3273
 32 C      6.1373     6.0000    -0.1373     4.0055     3.6910     0.3144
 33 C      6.2011     6.0000    -0.2011     4.0390     3.7095     0.3295
 34 C      6.0948     6.0000    -0.0948     3.9736     3.6517     0.3219
 35 H      0.9014     1.0000     0.0986     0.9793     0.9291     0.0502
 36 H      0.9155     1.0000     0.0845     0.9844     0.9340     0.0504
 37 H      0.9096     1.0000     0.0904     0.9891     0.9364     0.0527
 38 H      0.9418     1.0000     0.0582     1.0051     0.9507     0.0543
 39 H      0.8923     1.0000     0.1077     0.9782     0.9302     0.0481
 40 H      0.9308     1.0000     0.0692     0.9892     0.9367     0.0525
 41 H      0.9161     1.0000     0.0839     0.9810     0.9258     0.0552
 42 H      0.8896     1.0000     0.1104     0.9711     0.9222     0.0489
 43 H      0.8959     1.0000     0.1041     0.9801     0.9279     0.0522
 44 H      1.0081     1.0000    -0.0081     1.0385     0.9771     0.0614
 45 C      6.2067     6.0000    -0.2067     4.0335     3.7071     0.3263
 46 C      6.1391     6.0000    -0.1391     3.9628     3.6400     0.3229
 47 C      6.2416     6.0000    -0.2416     4.0161     3.6832     0.3329
 48 C      6.1229     6.0000    -0.1229     3.9682     3.6540     0.3142
 49 C      6.1593     6.0000    -0.1593     3.9917     3.6711     0.3205
 50 H      0.8948     1.0000     0.1052     0.9826     0.9339     0.0487
 51 H      0.9271     1.0000     0.0729     0.9895     0.9333     0.0562
 52 H      0.9062     1.0000     0.0938     0.9861     0.9311     0.0550
 53 H      0.9161     1.0000     0.0839     0.9929     0.9429     0.0499
 54 H      0.9043     1.0000     0.0957     0.9825     0.9295     0.0529
 55 H      0.9148     1.0000     0.0852     0.9812     0.9260     0.0551
 56 H      0.9122     1.0000     0.0878     0.9889     0.9384     0.0505
 57 H      0.9244     1.0000     0.0756     0.9908     0.9412     0.0495
 58 H      0.9201     1.0000     0.0799     0.9884     0.9345     0.0539
 59 H      0.9108     1.0000     0.0892     0.9905     0.9408     0.0497
 60 C      6.1728     6.0000    -0.1728     4.0204     3.7041     0.3163
 61 C      6.1433     6.0000    -0.1433     3.9658     3.6529     0.3130
 62 C      6.1657     6.0000    -0.1657     3.9941     3.6781     0.3160
 63 C      6.1829     6.0000    -0.1829     4.0011     3.6749     0.3262
 64 C      6.1653     6.0000    -0.1653     4.0214     3.6910     0.3303
 65 H      0.9086     1.0000     0.0914     0.9854     0.9361     0.0493
 66 H      0.9208     1.0000     0.0792     0.9863     0.9358     0.0505
 67 H      0.9527     1.0000     0.0473     0.9882     0.9298     0.0584
 68 H      0.9173     1.0000     0.0827     0.9887     0.9417     0.0470
 69 H      0.9074     1.0000     0.0926     0.9887     0.9401     0.0486
 70 H      0.9270     1.0000     0.0730     0.9889     0.9352     0.0537
 71 H      0.9200     1.0000     0.0800     0.9879     0.9361     0.0517
 72 H      0.9083     1.0000     0.0917     0.9799     0.9259     0.0539
 73 H      0.8951     1.0000     0.1049     0.9808     0.9291     0.0516
 74 H      0.9111     1.0000     0.0889     0.9897     0.9348     0.0550
 75 C      6.1511     6.0000    -0.1511     4.0339     3.7197     0.3142
 76 C      6.0816     6.0000    -0.0816     3.9437     3.6308     0.3129
 77 C      6.2490     6.0000    -0.2490     4.0487     3.7193     0.3293
 78 C      6.1000     6.0000    -0.1000     3.9579     3.6434     0.3145
 79 C      6.2337     6.0000    -0.2337     4.0345     3.7129     0.3216
 80 H      0.9096     1.0000     0.0904     0.9851     0.9352     0.0499
 81 H      0.9292     1.0000     0.0708     0.9935     0.9386     0.0549
 82 H      0.9417     1.0000     0.0583     0.9953     0.9407     0.0546
 83 H      0.9257     1.0000     0.0743     0.9858     0.9341     0.0517
 84 H      0.8991     1.0000     0.1009     0.9879     0.9364     0.0515
 85 H      0.9149     1.0000     0.0851     0.9800     0.9254     0.0546
 86 H      0.9064     1.0000     0.0936     0.9847     0.9367     0.0480
 87 H      0.9300     1.0000     0.0700     0.9885     0.9334     0.0551
 88 H      0.9191     1.0000     0.0809     0.9821     0.9276     0.0545
 89 H      0.9065     1.0000     0.0935     0.9828     0.9317     0.0511

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8853 B(  0-C ,  4-C ) :   0.9233 B(  0-C ,  5-H ) :   0.9424 
B(  0-C ,  6-H ) :   0.9622 B(  1-C ,  2-C ) :   0.8696 B(  1-C ,  7-H ) :   0.9577 
B(  1-C ,  8-H ) :   0.9560 B(  2-C ,  3-C ) :   0.9008 B(  2-C ,  9-H ) :   0.9637 
B(  2-C , 10-H ) :   0.9524 B(  3-C ,  4-C ) :   0.9143 B(  3-C , 11-H ) :   0.9550 
B(  3-C , 12-H ) :   0.9419 B(  4-C , 13-H ) :   0.9599 B(  4-C , 14-H ) :   0.9485 
B( 15-C , 16-C ) :   0.9240 B( 15-C , 19-C ) :   0.9041 B( 15-C , 20-H ) :   0.9503 
B( 15-C , 21-H ) :   0.9414 B( 16-C , 17-C ) :   0.9133 B( 16-C , 22-H ) :   0.9416 
B( 16-C , 23-H ) :   0.9493 B( 17-C , 18-C ) :   0.9055 B( 17-C , 24-H ) :   0.9500 
B( 17-C , 25-H ) :   0.9506 B( 18-C , 19-C ) :   0.9182 B( 18-C , 26-H ) :   0.9365 
B( 18-C , 27-H ) :   0.9541 B( 19-C , 28-H ) :   0.9483 B( 19-C , 29-H ) :   0.9427 
B( 30-C , 31-C ) :   0.9031 B( 30-C , 34-C ) :   0.8950 B( 30-C , 35-H ) :   0.9505 
B( 30-C , 36-H ) :   0.9566 B( 31-C , 32-C ) :   0.9056 B( 31-C , 37-H ) :   0.9485 
B( 31-C , 38-H ) :   0.9600 B( 32-C , 33-C ) :   0.9169 B( 32-C , 39-H ) :   0.9441 
B( 32-C , 40-H ) :   0.9620 B( 33-C , 34-C ) :   0.8961 B( 33-C , 41-H ) :   0.9417 
B( 33-C , 42-H ) :   0.9537 B( 34-C , 43-H ) :   0.9376 B( 34-C , 44-H ) :   0.9564 
B( 45-C , 46-C ) :   0.9009 B( 45-C , 49-C ) :   0.9108 B( 45-C , 50-H ) :   0.9509 
B( 45-C , 51-H ) :   0.9535 B( 46-C , 47-C ) :   0.8944 B( 46-C , 52-H ) :   0.9383 
B( 46-C , 53-H ) :   0.9606 B( 47-C , 48-C ) :   0.9043 B( 47-C , 54-H ) :   0.9477 
B( 47-C , 55-H ) :   0.9523 B( 48-C , 49-C ) :   0.8958 B( 48-C , 56-H ) :   0.9474 
B( 48-C , 57-H ) :   0.9563 B( 49-C , 58-H ) :   0.9524 B( 49-C , 59-H ) :   0.9517 
B( 60-C , 61-C ) :   0.8906 B( 60-C , 64-C ) :   0.9271 B( 60-C , 65-H ) :   0.9513 
B( 60-C , 66-H ) :   0.9597 B( 61-C , 62-C ) :   0.9017 B( 61-C , 67-H ) :   0.9507 
B( 61-C , 68-H ) :   0.9643 B( 62-C , 63-C ) :   0.8999 B( 62-C , 69-H ) :   0.9566 
B( 62-C , 70-H ) :   0.9492 B( 63-C , 64-C ) :   0.9108 B( 63-C , 71-H ) :   0.9589 
B( 63-C , 72-H ) :   0.9467 B( 64-C , 73-H ) :   0.9377 B( 64-C , 74-H ) :   0.9404 
B( 75-C , 76-C ) :   0.9129 B( 75-C , 79-C ) :   0.9280 B( 75-C , 80-H ) :   0.9503 
B( 75-C , 81-H ) :   0.9436 B( 76-C , 77-C ) :   0.8961 B( 76-C , 82-H ) :   0.9458 
B( 76-C , 83-H ) :   0.9590 B( 77-C , 78-C ) :   0.9127 B( 77-C , 84-H ) :   0.9494 
B( 77-C , 85-H ) :   0.9518 B( 78-C , 79-C ) :   0.9030 B( 78-C , 86-H ) :   0.9521 
B( 78-C , 87-H ) :   0.9534 B( 79-C , 88-H ) :   0.9470 B( 79-C , 89-H ) :   0.9576 



                *******************************************
                * 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 :   -0.181558
   1 C :   -0.265101
   2 C :   -0.228961
   3 C :   -0.239774
   4 C :   -0.198276
   5 H :    0.121893
   6 H :    0.097553
   7 H :    0.118346
   8 H :    0.088021
   9 H :    0.094795
  10 H :    0.120073
  11 H :    0.123738
  12 H :    0.124949
  13 H :    0.118801
  14 H :    0.107947
  15 C :   -0.222780
  16 C :   -0.219629
  17 C :   -0.223009
  18 C :   -0.252228
  19 C :   -0.166377
  20 H :    0.100999
  21 H :    0.108603
  22 H :    0.119406
  23 H :    0.101056
  24 H :    0.114442
  25 H :    0.112402
  26 H :    0.113535
  27 H :    0.105465
  28 H :    0.090693
  29 H :    0.117190
  30 C :   -0.236820
  31 C :   -0.234171
  32 C :   -0.196116
  33 C :   -0.249084
  34 C :   -0.156609
  35 H :    0.121988
  36 H :    0.109650
  37 H :    0.114946
  38 H :    0.089148
  39 H :    0.126660
  40 H :    0.101020
  41 H :    0.106161
  42 H :    0.132751
  43 H :    0.122902
  44 H :    0.040337
  45 C :   -0.253475
  46 C :   -0.194091
  47 C :   -0.277614
  48 C :   -0.183543
  49 C :   -0.205695
  50 H :    0.126099
  51 H :    0.102698
  52 H :    0.117810
  53 H :    0.108174
  54 H :    0.118760
  55 H :    0.111163
  56 H :    0.112321
  57 H :    0.101172
  58 H :    0.103319
  59 H :    0.113428
  60 C :   -0.227089
  61 C :   -0.205518
  62 C :   -0.220631
  63 C :   -0.234958
  64 C :   -0.205458
  65 H :    0.115842
  66 H :    0.107733
  67 H :    0.081922
  68 H :    0.112630
  69 H :    0.122771
  70 H :    0.100837
  71 H :    0.107449
  72 H :    0.115091
  73 H :    0.122514
  74 H :    0.110048
  75 C :   -0.201720
  76 C :   -0.156982
  77 C :   -0.282578
  78 C :   -0.156971
  79 C :   -0.275801
  80 H :    0.114476
  81 H :    0.097596
  82 H :    0.086486
  83 H :    0.105079
  84 H :    0.124684
  85 H :    0.109445
  86 H :    0.115137
  87 H :    0.096552
  88 H :    0.107231
  89 H :    0.118685
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.252345
   1 C :   -0.276108
   2 C :   -0.264734
   3 C :   -0.266414
   4 C :   -0.254664
   5 H :    0.130618
   6 H :    0.130659
   7 H :    0.127078
   8 H :    0.122126
   9 H :    0.133487
  10 H :    0.122806
  11 H :    0.139677
  12 H :    0.142133
  13 H :    0.125243
  14 H :    0.127871
  15 C :   -0.271998
  16 C :   -0.266299
  17 C :   -0.261391
  18 C :   -0.270429
  19 C :   -0.273551
  20 H :    0.122243
  21 H :    0.141052
  22 H :    0.136078
  23 H :    0.136630
  24 H :    0.125998
  25 H :    0.138597
  26 H :    0.140777
  27 H :    0.132057
  28 H :    0.139993
  29 H :    0.130755
  30 C :   -0.263673
  31 C :   -0.255159
  32 C :   -0.265462
  33 C :   -0.259305
  34 C :   -0.262744
  35 H :    0.124480
  36 H :    0.128592
  37 H :    0.130996
  38 H :    0.124799
  39 H :    0.125448
  40 H :    0.137314
  41 H :    0.141773
  42 H :    0.120570
  43 H :    0.134972
  44 H :    0.145234
  45 C :   -0.256939
  46 C :   -0.259496
  47 C :   -0.265724
  48 C :   -0.267445
  49 C :   -0.259781
  50 H :    0.120891
  51 H :    0.136795
  52 H :    0.142107
  53 H :    0.125348
  54 H :    0.128280
  55 H :    0.136100
  56 H :    0.131589
  57 H :    0.123555
  58 H :    0.142171
  59 H :    0.123545
  60 C :   -0.255058
  61 C :   -0.275467
  62 C :   -0.264034
  63 C :   -0.260190
  64 C :   -0.245068
  65 H :    0.124181
  66 H :    0.126874
  67 H :    0.138995
  68 H :    0.110104
  69 H :    0.122779
  70 H :    0.138518
  71 H :    0.124566
  72 H :    0.133244
  73 H :    0.137422
  74 H :    0.146112
  75 C :   -0.266560
  76 C :   -0.278519
  77 C :   -0.252032
  78 C :   -0.262221
  79 C :   -0.278864
  80 H :    0.134466
  81 H :    0.141681
  82 H :    0.126594
  83 H :    0.134078
  84 H :    0.127897
  85 H :    0.135874
  86 H :    0.119979
  87 H :    0.145998
  88 H :    0.140685
  89 H :    0.131191

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.775046  s :     2.775046
      pz      :     1.007323  p :     3.027546
      px      :     0.991412
      py      :     1.028811
      dz2     :     0.093559  d :     0.403961
      dxz     :     0.084540
      dyz     :     0.054224
      dx2y2   :     0.095683
      dxy     :     0.075956
      f0      :     0.004208  f :     0.045791
      f+1     :     0.008686
      f-1     :     0.006088
      f+2     :     0.006200
      f-2     :     0.007769
      f+3     :     0.005732
      f-3     :     0.007109
  1 C s       :     2.772529  s :     2.772529
      pz      :     0.996461  p :     3.037707
      px      :     0.986097
      py      :     1.055149
      dz2     :     0.096740  d :     0.420830
      dxz     :     0.093540
      dyz     :     0.077704
      dx2y2   :     0.047767
      dxy     :     0.105079
      f0      :     0.008437  f :     0.045042
      f+1     :     0.008473
      f-1     :     0.005121
      f+2     :     0.007017
      f-2     :     0.005660
      f+3     :     0.004639
      f-3     :     0.005694
  2 C s       :     2.772148  s :     2.772148
      pz      :     1.004016  p :     3.039506
      px      :     0.997804
      py      :     1.037687
      dz2     :     0.083063  d :     0.407513
      dxz     :     0.104588
      dyz     :     0.061067
      dx2y2   :     0.069100
      dxy     :     0.089695
      f0      :     0.007631  f :     0.045568
      f+1     :     0.008100
      f-1     :     0.005705
      f+2     :     0.005777
      f-2     :     0.006572
      f+3     :     0.005759
      f-3     :     0.006024
  3 C s       :     2.785174  s :     2.785174
      pz      :     1.002243  p :     3.020168
      px      :     0.999532
      py      :     1.018394
      dz2     :     0.089608  d :     0.414694
      dxz     :     0.099078
      dyz     :     0.075465
      dx2y2   :     0.067814
      dxy     :     0.082729
      f0      :     0.007892  f :     0.046378
      f+1     :     0.008475
      f-1     :     0.006101
      f+2     :     0.006592
      f-2     :     0.005254
      f+3     :     0.006526
      f-3     :     0.005539
  4 C s       :     2.762866  s :     2.762866
      pz      :     1.002438  p :     3.031310
      px      :     1.002706
      py      :     1.026167
      dz2     :     0.098558  d :     0.413073
      dxz     :     0.094595
      dyz     :     0.081316
      dx2y2   :     0.047430
      dxy     :     0.091173
      f0      :     0.007957  f :     0.047415
      f+1     :     0.010099
      f-1     :     0.005445
      f+2     :     0.008189
      f-2     :     0.005610
      f+3     :     0.006826
      f-3     :     0.003289
  5 H s       :     0.803414  s :     0.803414
      pz      :     0.015030  p :     0.065969
      px      :     0.015186
      py      :     0.035753
  6 H s       :     0.800350  s :     0.800350
      pz      :     0.032717  p :     0.068991
      px      :     0.016117
      py      :     0.020157
  7 H s       :     0.801564  s :     0.801564
      pz      :     0.018609  p :     0.071358
      px      :     0.024433
      py      :     0.028316
  8 H s       :     0.805282  s :     0.805282
      pz      :     0.017238  p :     0.072592
      px      :     0.028879
      py      :     0.026475
  9 H s       :     0.795716  s :     0.795716
      pz      :     0.017470  p :     0.070798
      px      :     0.019302
      py      :     0.034025
 10 H s       :     0.805834  s :     0.805834
      pz      :     0.027484  p :     0.071361
      px      :     0.019923
      py      :     0.023954
 11 H s       :     0.798480  s :     0.798480
      pz      :     0.013068  p :     0.061843
      px      :     0.016562
      py      :     0.032214
 12 H s       :     0.801355  s :     0.801355
      pz      :     0.023244  p :     0.056513
      px      :     0.014310
      py      :     0.018959
 13 H s       :     0.798487  s :     0.798487
      pz      :     0.024450  p :     0.076270
      px      :     0.021752
      py      :     0.030068
 14 H s       :     0.802841  s :     0.802841
      pz      :     0.015725  p :     0.069288
      px      :     0.023084
      py      :     0.030480
 15 C s       :     2.775112  s :     2.775112
      pz      :     1.002366  p :     3.019273
      px      :     1.006082
      py      :     1.010825
      dz2     :     0.057152  d :     0.429331
      dxz     :     0.082721
      dyz     :     0.116431
      dx2y2   :     0.080790
      dxy     :     0.092237
      f0      :     0.004019  f :     0.048283
      f+1     :     0.007797
      f-1     :     0.006834
      f+2     :     0.005745
      f-2     :     0.006664
      f+3     :     0.009984
      f-3     :     0.007240
 16 C s       :     2.781586  s :     2.781586
      pz      :     1.006679  p :     3.019759
      px      :     1.005398
      py      :     1.007682
      dz2     :     0.097986  d :     0.418287
      dxz     :     0.059048
      dyz     :     0.087246
      dx2y2   :     0.071090
      dxy     :     0.102916
      f0      :     0.004834  f :     0.046667
      f+1     :     0.006416
      f-1     :     0.007722
      f+2     :     0.006586
      f-2     :     0.007913
      f+3     :     0.005715
      f-3     :     0.007481
 17 C s       :     2.783760  s :     2.783760
      pz      :     1.011766  p :     3.027061
      px      :     0.996494
      py      :     1.018802
      dz2     :     0.069250  d :     0.404841
      dxz     :     0.108340
      dyz     :     0.074495
      dx2y2   :     0.091366
      dxy     :     0.061391
      f0      :     0.007506  f :     0.045729
      f+1     :     0.007032
      f-1     :     0.004658
      f+2     :     0.006411
      f-2     :     0.008255
      f+3     :     0.005811
      f-3     :     0.006056
 18 C s       :     2.794261  s :     2.794261
      pz      :     1.010436  p :     3.012830
      px      :     0.998628
      py      :     1.003765
      dz2     :     0.087867  d :     0.418304
      dxz     :     0.087586
      dyz     :     0.066181
      dx2y2   :     0.087303
      dxy     :     0.089366
      f0      :     0.003664  f :     0.045034
      f+1     :     0.008410
      f-1     :     0.005637
      f+2     :     0.007106
      f-2     :     0.007182
      f+3     :     0.007672
      f-3     :     0.005364
 19 C s       :     2.776189  s :     2.776189
      pz      :     1.009312  p :     3.021336
      px      :     1.004539
      py      :     1.007486
      dz2     :     0.053892  d :     0.427806
      dxz     :     0.103453
      dyz     :     0.095427
      dx2y2   :     0.069160
      dxy     :     0.105874
      f0      :     0.004587  f :     0.048220
      f+1     :     0.006183
      f-1     :     0.007670
      f+2     :     0.006089
      f-2     :     0.007048
      f+3     :     0.007564
      f-3     :     0.009078
 20 H s       :     0.805405  s :     0.805405
      pz      :     0.026859  p :     0.072352
      px      :     0.018409
      py      :     0.027085
 21 H s       :     0.797806  s :     0.797806
      pz      :     0.029406  p :     0.061143
      px      :     0.016678
      py      :     0.015058
 22 H s       :     0.801035  s :     0.801035
      pz      :     0.032226  p :     0.062886
      px      :     0.014709
      py      :     0.015951
 23 H s       :     0.797283  s :     0.797283
      pz      :     0.014008  p :     0.066087
      px      :     0.029587
      py      :     0.022493
 24 H s       :     0.805172  s :     0.805172
      pz      :     0.017852  p :     0.068830
      px      :     0.015832
      py      :     0.035146
 25 H s       :     0.800836  s :     0.800836
      pz      :     0.021450  p :     0.060567
      px      :     0.024682
      py      :     0.014436
 26 H s       :     0.805804  s :     0.805804
      pz      :     0.011333  p :     0.053419
      px      :     0.014330
      py      :     0.027756
 27 H s       :     0.802203  s :     0.802203
      pz      :     0.031580  p :     0.065740
      px      :     0.015691
      py      :     0.018468
 28 H s       :     0.795973  s :     0.795973
      pz      :     0.026861  p :     0.064034
      px      :     0.016797
      py      :     0.020376
 29 H s       :     0.802491  s :     0.802491
      pz      :     0.020195  p :     0.066754
      px      :     0.024805
      py      :     0.021754
 30 C s       :     2.774553  s :     2.774553
      pz      :     1.000124  p :     3.034341
      px      :     1.003621
      py      :     1.030595
      dz2     :     0.055365  d :     0.409666
      dxz     :     0.096596
      dyz     :     0.106146
      dx2y2   :     0.078895
      dxy     :     0.072664
      f0      :     0.006866  f :     0.045112
      f+1     :     0.009056
      f-1     :     0.003565
      f+2     :     0.007588
      f-2     :     0.005688
      f+3     :     0.006593
      f-3     :     0.005755
 31 C s       :     2.785317  s :     2.785317
      pz      :     0.988403  p :     3.016979
      px      :     0.994546
      py      :     1.034031
      dz2     :     0.101249  d :     0.408789
      dxz     :     0.097901
      dyz     :     0.068323
      dx2y2   :     0.032618
      dxy     :     0.108697
      f0      :     0.009545  f :     0.044075
      f+1     :     0.007442
      f-1     :     0.004858
      f+2     :     0.007923
      f-2     :     0.006201
      f+3     :     0.004921
      f-3     :     0.003183
 32 C s       :     2.763756  s :     2.763756
      pz      :     1.012370  p :     3.035687
      px      :     0.998938
      py      :     1.024379
      dz2     :     0.070999  d :     0.417605
      dxz     :     0.105974
      dyz     :     0.064719
      dx2y2   :     0.097952
      dxy     :     0.077961
      f0      :     0.007094  f :     0.048414
      f+1     :     0.007707
      f-1     :     0.004792
      f+2     :     0.004712
      f-2     :     0.010792
      f+3     :     0.006751
      f-3     :     0.006565
 33 C s       :     2.781350  s :     2.781350
      pz      :     0.992721  p :     3.023126
      px      :     1.007676
      py      :     1.022729
      dz2     :     0.090622  d :     0.409374
      dxz     :     0.083092
      dyz     :     0.090042
      dx2y2   :     0.054239
      dxy     :     0.091381
      f0      :     0.007618  f :     0.045455
      f+1     :     0.009008
      f-1     :     0.005453
      f+2     :     0.006935
      f-2     :     0.004290
      f+3     :     0.007412
      f-3     :     0.004740
 34 C s       :     2.785215  s :     2.785215
      pz      :     0.994652  p :     3.025861
      px      :     1.011442
      py      :     1.019766
      dz2     :     0.094957  d :     0.406522
      dxz     :     0.108513
      dyz     :     0.055493
      dx2y2   :     0.099039
      dxy     :     0.048519
      f0      :     0.007636  f :     0.045147
      f+1     :     0.008430
      f-1     :     0.006996
      f+2     :     0.004559
      f-2     :     0.006435
      f+3     :     0.004274
      f-3     :     0.006818
 35 H s       :     0.806942  s :     0.806942
      pz      :     0.023527  p :     0.068577
      px      :     0.017663
      py      :     0.027387
 36 H s       :     0.799346  s :     0.799346
      pz      :     0.023173  p :     0.072062
      px      :     0.017161
      py      :     0.031728
 37 H s       :     0.804988  s :     0.804988
      pz      :     0.016380  p :     0.064016
      px      :     0.022109
      py      :     0.025527
 38 H s       :     0.806024  s :     0.806024
      pz      :     0.015983  p :     0.069177
      px      :     0.024404
      py      :     0.028790
 39 H s       :     0.804887  s :     0.804887
      pz      :     0.017977  p :     0.069665
      px      :     0.014745
      py      :     0.036943
 40 H s       :     0.790333  s :     0.790333
      pz      :     0.026669  p :     0.072352
      px      :     0.022809
      py      :     0.022874
 41 H s       :     0.800407  s :     0.800407
      pz      :     0.012204  p :     0.057821
      px      :     0.021532
      py      :     0.024085
 42 H s       :     0.806202  s :     0.806202
      pz      :     0.027844  p :     0.073228
      px      :     0.017843
      py      :     0.027541
 43 H s       :     0.804120  s :     0.804120
      pz      :     0.018553  p :     0.060908
      px      :     0.027302
      py      :     0.015053
 44 H s       :     0.789269  s :     0.789269
      pz      :     0.014745  p :     0.065497
      px      :     0.014047
      py      :     0.036705
 45 C s       :     2.789440  s :     2.789440
      pz      :     1.030965  p :     3.031520
      px      :     1.000156
      py      :     1.000399
      dz2     :     0.050150  d :     0.393674
      dxz     :     0.068446
      dyz     :     0.087184
      dx2y2   :     0.096141
      dxy     :     0.091753
      f0      :     0.004324  f :     0.042306
      f+1     :     0.003539
      f-1     :     0.006805
      f+2     :     0.006287
      f-2     :     0.004270
      f+3     :     0.009218
      f-3     :     0.007862
 46 C s       :     2.794105  s :     2.794105
      pz      :     1.013034  p :     3.030089
      px      :     1.015929
      py      :     1.001126
      dz2     :     0.075538  d :     0.391396
      dxz     :     0.062282
      dyz     :     0.072996
      dx2y2   :     0.089868
      dxy     :     0.090712
      f0      :     0.005371  f :     0.043907
      f+1     :     0.003593
      f-1     :     0.003715
      f+2     :     0.008544
      f-2     :     0.007039
      f+3     :     0.008495
      f-3     :     0.007150
 47 C s       :     2.798429  s :     2.798429
      pz      :     1.021110  p :     3.020755
      px      :     1.006472
      py      :     0.993174
      dz2     :     0.051460  d :     0.404011
      dxz     :     0.083666
      dyz     :     0.098726
      dx2y2   :     0.088421
      dxy     :     0.081739
      f0      :     0.004283  f :     0.042529
      f+1     :     0.006992
      f-1     :     0.005967
      f+2     :     0.005563
      f-2     :     0.005319
      f+3     :     0.007340
      f-3     :     0.007065
 48 C s       :     2.775417  s :     2.775417
      pz      :     1.022736  p :     3.028375
      px      :     1.006182
      py      :     0.999457
      dz2     :     0.106482  d :     0.416449
      dxz     :     0.036404
      dyz     :     0.085954
      dx2y2   :     0.109668
      dxy     :     0.077942
      f0      :     0.004326  f :     0.047204
      f+1     :     0.005419
      f-1     :     0.006738
      f+2     :     0.007316
      f-2     :     0.008613
      f+3     :     0.008320
      f-3     :     0.006471
 49 C s       :     2.784614  s :     2.784614
      pz      :     1.023690  p :     3.025521
      px      :     0.985483
      py      :     1.016347
      dz2     :     0.045317  d :     0.404843
      dxz     :     0.088003
      dyz     :     0.092133
      dx2y2   :     0.100631
      dxy     :     0.078758
      f0      :     0.003618  f :     0.044804
      f+1     :     0.006052
      f-1     :     0.007231
      f+2     :     0.006247
      f-2     :     0.004508
      f+3     :     0.007363
      f-3     :     0.009784
 50 H s       :     0.806228  s :     0.806228
      pz      :     0.022837  p :     0.072882
      px      :     0.031157
      py      :     0.018887
 51 H s       :     0.802929  s :     0.802929
      pz      :     0.029856  p :     0.060276
      px      :     0.012735
      py      :     0.017685
 52 H s       :     0.803039  s :     0.803039
      pz      :     0.032374  p :     0.054853
      px      :     0.011049
      py      :     0.011430
 53 H s       :     0.802154  s :     0.802154
      pz      :     0.023652  p :     0.072498
      px      :     0.028724
      py      :     0.020122
 54 H s       :     0.807252  s :     0.807252
      pz      :     0.025669  p :     0.064468
      px      :     0.020007
      py      :     0.018793
 55 H s       :     0.804064  s :     0.804064
      pz      :     0.021601  p :     0.059836
      px      :     0.013143
      py      :     0.025091
 56 H s       :     0.801905  s :     0.801905
      pz      :     0.014581  p :     0.066506
      px      :     0.036710
      py      :     0.015214
 57 H s       :     0.803875  s :     0.803875
      pz      :     0.036543  p :     0.072571
      px      :     0.018387
      py      :     0.017641
 58 H s       :     0.794443  s :     0.794443
      pz      :     0.022458  p :     0.063386
      px      :     0.025341
      py      :     0.015586
 59 H s       :     0.805721  s :     0.805721
      pz      :     0.029333  p :     0.070734
      px      :     0.014940
      py      :     0.026461
 60 C s       :     2.771625  s :     2.771625
      pz      :     1.019583  p :     3.034307
      px      :     1.012547
      py      :     1.002178
      dz2     :     0.079545  d :     0.403399
      dxz     :     0.063585
      dyz     :     0.080927
      dx2y2   :     0.095198
      dxy     :     0.084144
      f0      :     0.006245  f :     0.045726
      f+1     :     0.004052
      f-1     :     0.006409
      f+2     :     0.005502
      f-2     :     0.007635
      f+3     :     0.006184
      f-3     :     0.009699
 61 C s       :     2.752762  s :     2.752762
      pz      :     1.036239  p :     3.027533
      px      :     1.004746
      py      :     0.986547
      dz2     :     0.099223  d :     0.444749
      dxz     :     0.071304
      dyz     :     0.065713
      dx2y2   :     0.091665
      dxy     :     0.116845
      f0      :     0.006257  f :     0.050424
      f+1     :     0.006742
      f-1     :     0.004570
      f+2     :     0.005725
      f-2     :     0.009424
      f+3     :     0.009210
      f-3     :     0.008495
 62 C s       :     2.766705  s :     2.766705
      pz      :     1.025442  p :     3.031076
      px      :     1.008910
      py      :     0.996725
      dz2     :     0.056505  d :     0.418555
      dxz     :     0.085626
      dyz     :     0.100682
      dx2y2   :     0.100421
      dxy     :     0.075321
      f0      :     0.004613  f :     0.047698
      f+1     :     0.007182
      f-1     :     0.006955
      f+2     :     0.007422
      f-2     :     0.005138
      f+3     :     0.008202
      f-3     :     0.008186
 63 C s       :     2.794929  s :     2.794929
      pz      :     1.035044  p :     3.023330
      px      :     0.993676
      py      :     0.994610
      dz2     :     0.076787  d :     0.399165
      dxz     :     0.063250
      dyz     :     0.058445
      dx2y2   :     0.089430
      dxy     :     0.111253
      f0      :     0.006471  f :     0.042765
      f+1     :     0.003170
      f-1     :     0.003969
      f+2     :     0.006202
      f-2     :     0.006682
      f+3     :     0.009076
      f-3     :     0.007195
 64 C s       :     2.815853  s :     2.815853
      pz      :     1.011673  p :     3.021020
      px      :     1.000966
      py      :     1.008381
      dz2     :     0.065291  d :     0.367090
      dxz     :     0.083835
      dyz     :     0.063793
      dx2y2   :     0.086282
      dxy     :     0.067889
      f0      :     0.004477  f :     0.041106
      f+1     :     0.006859
      f-1     :     0.004487
      f+2     :     0.006194
      f-2     :     0.005039
      f+3     :     0.006872
      f-3     :     0.007178
 65 H s       :     0.803051  s :     0.803051
      pz      :     0.036610  p :     0.072767
      px      :     0.018128
      py      :     0.018029
 66 H s       :     0.801474  s :     0.801474
      pz      :     0.020106  p :     0.071652
      px      :     0.032234
      py      :     0.019312
 67 H s       :     0.801271  s :     0.801271
      pz      :     0.015435  p :     0.059734
      px      :     0.018517
      py      :     0.025782
 68 H s       :     0.805654  s :     0.805654
      pz      :     0.039444  p :     0.084242
      px      :     0.021275
      py      :     0.023523
 69 H s       :     0.804400  s :     0.804400
      pz      :     0.029070  p :     0.072821
      px      :     0.017277
      py      :     0.026474
 70 H s       :     0.797900  s :     0.797900
      pz      :     0.022501  p :     0.063582
      px      :     0.026500
      py      :     0.014580
 71 H s       :     0.805453  s :     0.805453
      pz      :     0.037016  p :     0.069981
      px      :     0.016890
      py      :     0.016075
 72 H s       :     0.806806  s :     0.806806
      pz      :     0.016826  p :     0.059951
      px      :     0.024018
      py      :     0.019107
 73 H s       :     0.800672  s :     0.800672
      pz      :     0.031998  p :     0.061906
      px      :     0.017587
      py      :     0.012321
 74 H s       :     0.796073  s :     0.796073
      pz      :     0.017960  p :     0.057815
      px      :     0.012960
      py      :     0.026895
 75 C s       :     2.764074  s :     2.764074
      pz      :     1.002894  p :     3.021057
      px      :     1.009761
      py      :     1.008402
      dz2     :     0.086462  d :     0.431111
      dxz     :     0.089376
      dyz     :     0.097226
      dx2y2   :     0.068795
      dxy     :     0.089252
      f0      :     0.008721  f :     0.050318
      f+1     :     0.006352
      f-1     :     0.008526
      f+2     :     0.008761
      f-2     :     0.004362
      f+3     :     0.005788
      f-3     :     0.007807
 76 C s       :     2.762462  s :     2.762462
      pz      :     1.005265  p :     3.027440
      px      :     1.016134
      py      :     1.006040
      dz2     :     0.098419  d :     0.439138
      dxz     :     0.047603
      dyz     :     0.101396
      dx2y2   :     0.103643
      dxy     :     0.088077
      f0      :     0.005728  f :     0.049479
      f+1     :     0.007568
      f-1     :     0.007044
      f+2     :     0.007289
      f-2     :     0.007032
      f+3     :     0.008729
      f-3     :     0.006087
 77 C s       :     2.790952  s :     2.790952
      pz      :     1.004081  p :     3.018980
      px      :     1.025000
      py      :     0.989900
      dz2     :     0.076069  d :     0.398125
      dxz     :     0.070617
      dyz     :     0.103571
      dx2y2   :     0.066727
      dxy     :     0.081140
      f0      :     0.009222  f :     0.043975
      f+1     :     0.003283
      f-1     :     0.006699
      f+2     :     0.007979
      f-2     :     0.006809
      f+3     :     0.004701
      f-3     :     0.005282
 78 C s       :     2.771689  s :     2.771689
      pz      :     1.008668  p :     3.020691
      px      :     1.014822
      py      :     0.997201
      dz2     :     0.087568  d :     0.421659
      dxz     :     0.059543
      dyz     :     0.100027
      dx2y2   :     0.105482
      dxy     :     0.069039
      f0      :     0.004066  f :     0.048182
      f+1     :     0.005915
      f-1     :     0.010480
      f+2     :     0.006356
      f-2     :     0.006960
      f+3     :     0.010035
      f-3     :     0.004370
 79 C s       :     2.770816  s :     2.770816
      pz      :     1.000517  p :     3.021335
      px      :     1.016947
      py      :     1.003871
      dz2     :     0.094363  d :     0.436506
      dxz     :     0.078543
      dyz     :     0.106604
      dx2y2   :     0.047905
      dxy     :     0.109091
      f0      :     0.007509  f :     0.050208
      f+1     :     0.005249
      f-1     :     0.011138
      f+2     :     0.007312
      f-2     :     0.007913
      f+3     :     0.003932
      f-3     :     0.007155
 80 H s       :     0.797677  s :     0.797677
      pz      :     0.026186  p :     0.067857
      px      :     0.025369
      py      :     0.016301
 81 H s       :     0.795530  s :     0.795530
      pz      :     0.013836  p :     0.062790
      px      :     0.030471
      py      :     0.018482
 82 H s       :     0.806713  s :     0.806713
      pz      :     0.015413  p :     0.066692
      px      :     0.035735
      py      :     0.015544
 83 H s       :     0.795858  s :     0.795858
      pz      :     0.032010  p :     0.070064
      px      :     0.019369
      py      :     0.018684
 84 H s       :     0.806007  s :     0.806007
      pz      :     0.018909  p :     0.066096
      px      :     0.018317
      py      :     0.028870
 85 H s       :     0.804607  s :     0.804607
      pz      :     0.015391  p :     0.059518
      px      :     0.028756
      py      :     0.015371
 86 H s       :     0.806268  s :     0.806268
      pz      :     0.034304  p :     0.073753
      px      :     0.022572
      py      :     0.016876
 87 H s       :     0.792293  s :     0.792293
      pz      :     0.013380  p :     0.061710
      px      :     0.034095
      py      :     0.014235
 88 H s       :     0.799562  s :     0.799562
      pz      :     0.019908  p :     0.059753
      px      :     0.021985
      py      :     0.017860
 89 H s       :     0.803192  s :     0.803192
      pz      :     0.014098  p :     0.065617
      px      :     0.030356
      py      :     0.021163


                      *****************************
                      * 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      6.1816     6.0000    -0.1816     3.9741     3.6586     0.3156
  1 C      6.2651     6.0000    -0.2651     3.9298     3.6002     0.3295
  2 C      6.2290     6.0000    -0.2290     3.9694     3.6491     0.3202
  3 C      6.2398     6.0000    -0.2398     3.9935     3.6688     0.3247
  4 C      6.1983     6.0000    -0.1983     4.0122     3.7035     0.3087
  5 H      0.8781     1.0000     0.1219     0.9737     0.9239     0.0498
  6 H      0.9024     1.0000     0.0976     0.9926     0.9420     0.0506
  7 H      0.8817     1.0000     0.1183     0.9736     0.9222     0.0514
  8 H      0.9120     1.0000     0.0880     0.9882     0.9353     0.0529
  9 H      0.9052     1.0000     0.0948     0.9887     0.9352     0.0535
 10 H      0.8799     1.0000     0.1201     0.9729     0.9247     0.0482
 11 H      0.8763     1.0000     0.1237     0.9752     0.9232     0.0520
 12 H      0.8751     1.0000     0.1249     0.9730     0.9197     0.0532
 13 H      0.8812     1.0000     0.1188     0.9780     0.9314     0.0466
 14 H      0.8921     1.0000     0.1079     0.9799     0.9311     0.0488
 15 C      6.2228     6.0000    -0.2228     3.9996     3.6831     0.3165
 16 C      6.2196     6.0000    -0.2196     4.0200     3.7003     0.3197
 17 C      6.2230     6.0000    -0.2230     3.9872     3.6718     0.3154
 18 C      6.2522     6.0000    -0.2522     4.0240     3.6987     0.3253
 19 C      6.1664     6.0000    -0.1664     3.9800     3.6684     0.3116
 20 H      0.8990     1.0000     0.1010     0.9883     0.9392     0.0491
 21 H      0.8914     1.0000     0.1086     0.9781     0.9259     0.0522
 22 H      0.8806     1.0000     0.1194     0.9783     0.9283     0.0500
 23 H      0.8989     1.0000     0.1011     0.9818     0.9300     0.0517
 24 H      0.8856     1.0000     0.1144     0.9819     0.9328     0.0492
 25 H      0.8876     1.0000     0.1124     0.9761     0.9240     0.0522
 26 H      0.8865     1.0000     0.1135     0.9743     0.9193     0.0550
 27 H      0.8945     1.0000     0.1055     0.9788     0.9273     0.0516
 28 H      0.9093     1.0000     0.0907     0.9849     0.9328     0.0521
 29 H      0.8828     1.0000     0.1172     0.9809     0.9320     0.0489
 30 C      6.2368     6.0000    -0.2368     3.9796     3.6610     0.3186
 31 C      6.2342     6.0000    -0.2342     3.9829     3.6599     0.3230
 32 C      6.1961     6.0000    -0.1961     3.9927     3.6822     0.3105
 33 C      6.2491     6.0000    -0.2491     4.0170     3.6921     0.3249
 34 C      6.1566     6.0000    -0.1566     3.9704     3.6528     0.3176
 35 H      0.8780     1.0000     0.1220     0.9739     0.9249     0.0491
 36 H      0.8903     1.0000     0.1097     0.9738     0.9245     0.0493
 37 H      0.8851     1.0000     0.1149     0.9794     0.9278     0.0516
 38 H      0.9109     1.0000     0.0891     0.9984     0.9455     0.0530
 39 H      0.8733     1.0000     0.1267     0.9731     0.9259     0.0472
 40 H      0.8990     1.0000     0.1010     0.9809     0.9297     0.0512
 41 H      0.8938     1.0000     0.1062     0.9726     0.9184     0.0542
 42 H      0.8672     1.0000     0.1328     0.9685     0.9208     0.0477
 43 H      0.8771     1.0000     0.1229     0.9734     0.9221     0.0513
 44 H      0.9597     1.0000     0.0403     1.0267     0.9672     0.0595
 45 C      6.2535     6.0000    -0.2535     4.0192     3.6969     0.3223
 46 C      6.1941     6.0000    -0.1941     3.9639     3.6451     0.3187
 47 C      6.2776     6.0000    -0.2776     3.9905     3.6621     0.3285
 48 C      6.1835     6.0000    -0.1835     3.9582     3.6478     0.3104
 49 C      6.2057     6.0000    -0.2057     3.9753     3.6588     0.3165
 50 H      0.8739     1.0000     0.1261     0.9751     0.9273     0.0478
 51 H      0.8973     1.0000     0.1027     0.9799     0.9250     0.0549
 52 H      0.8822     1.0000     0.1178     0.9786     0.9247     0.0539
 53 H      0.8918     1.0000     0.1082     0.9828     0.9339     0.0489
 54 H      0.8812     1.0000     0.1188     0.9754     0.9235     0.0519
 55 H      0.8888     1.0000     0.1112     0.9723     0.9183     0.0540
 56 H      0.8877     1.0000     0.1123     0.9809     0.9315     0.0494
 57 H      0.8988     1.0000     0.1012     0.9824     0.9339     0.0485
 58 H      0.8967     1.0000     0.1033     0.9805     0.9276     0.0529
 59 H      0.8866     1.0000     0.1134     0.9824     0.9337     0.0487
 60 C      6.2271     6.0000    -0.2271     3.9990     3.6864     0.3126
 61 C      6.2055     6.0000    -0.2055     3.9437     3.6348     0.3089
 62 C      6.2206     6.0000    -0.2206     3.9736     3.6616     0.3120
 63 C      6.2350     6.0000    -0.2350     3.9866     3.6643     0.3223
 64 C      6.2055     6.0000    -0.2055     4.0063     3.6803     0.3260
 65 H      0.8842     1.0000     0.1158     0.9783     0.9301     0.0482
 66 H      0.8923     1.0000     0.1077     0.9780     0.9286     0.0493
 67 H      0.9181     1.0000     0.0819     0.9800     0.9231     0.0569
 68 H      0.8874     1.0000     0.1126     0.9793     0.9335     0.0458
 69 H      0.8772     1.0000     0.1228     0.9805     0.9331     0.0474
 70 H      0.8992     1.0000     0.1008     0.9784     0.9259     0.0526
 71 H      0.8926     1.0000     0.1074     0.9787     0.9282     0.0506
 72 H      0.8849     1.0000     0.1151     0.9726     0.9197     0.0529
 73 H      0.8775     1.0000     0.1225     0.9766     0.9258     0.0508
 74 H      0.8900     1.0000     0.1100     0.9818     0.9276     0.0541
 75 C      6.2017     6.0000    -0.2017     4.0113     3.7013     0.3100
 76 C      6.1570     6.0000    -0.1570     3.9473     3.6384     0.3090
 77 C      6.2826     6.0000    -0.2826     4.0189     3.6940     0.3249
 78 C      6.1570     6.0000    -0.1570     3.9532     3.6427     0.3105
 79 C      6.2758     6.0000    -0.2758     4.0141     3.6969     0.3172
 80 H      0.8855     1.0000     0.1145     0.9784     0.9295     0.0489
 81 H      0.9024     1.0000     0.0976     0.9871     0.9335     0.0536
 82 H      0.9135     1.0000     0.0865     0.9924     0.9391     0.0532
 83 H      0.8949     1.0000     0.1051     0.9749     0.9245     0.0504
 84 H      0.8753     1.0000     0.1247     0.9796     0.9292     0.0504
 85 H      0.8906     1.0000     0.1094     0.9717     0.9181     0.0536
 86 H      0.8849     1.0000     0.1151     0.9802     0.9332     0.0470
 87 H      0.9034     1.0000     0.0966     0.9794     0.9254     0.0540
 88 H      0.8928     1.0000     0.1072     0.9742     0.9208     0.0533
 89 H      0.8813     1.0000     0.1187     0.9749     0.9249     0.0500

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.8953 B(  0-C ,  4-C ) :   0.9253 B(  0-C ,  5-H ) :   0.9311 
B(  0-C ,  6-H ) :   0.9490 B(  1-C ,  2-C ) :   0.8784 B(  1-C ,  7-H ) :   0.9425 
B(  1-C ,  8-H ) :   0.9396 B(  2-C ,  3-C ) :   0.9138 B(  2-C ,  9-H ) :   0.9464 
B(  2-C , 10-H ) :   0.9406 B(  3-C ,  4-C ) :   0.9248 B(  3-C , 11-H ) :   0.9397 
B(  3-C , 12-H ) :   0.9247 B(  4-C , 13-H ) :   0.9493 B(  4-C , 14-H ) :   0.9360 
B( 15-C , 16-C ) :   0.9301 B( 15-C , 19-C ) :   0.9137 B( 15-C , 20-H ) :   0.9406 
B( 15-C , 21-H ) :   0.9266 B( 16-C , 17-C ) :   0.9266 B( 16-C , 22-H ) :   0.9283 
B( 16-C , 23-H ) :   0.9350 B( 17-C , 18-C ) :   0.9179 B( 17-C , 24-H ) :   0.9374 
B( 17-C , 25-H ) :   0.9367 B( 18-C , 19-C ) :   0.9322 B( 18-C , 26-H ) :   0.9192 
B( 18-C , 27-H ) :   0.9399 B( 19-C , 28-H ) :   0.9307 B( 19-C , 29-H ) :   0.9319 
B( 30-C , 31-C ) :   0.9064 B( 30-C , 34-C ) :   0.9102 B( 30-C , 35-H ) :   0.9376 
B( 30-C , 36-H ) :   0.9415 B( 31-C , 32-C ) :   0.9132 B( 31-C , 37-H ) :   0.9322 
B( 31-C , 38-H ) :   0.9486 B( 32-C , 33-C ) :   0.9239 B( 32-C , 39-H ) :   0.9324 
B( 32-C , 40-H ) :   0.9502 B( 33-C , 34-C ) :   0.9043 B( 33-C , 41-H ) :   0.9246 
B( 33-C , 42-H ) :   0.9430 B( 34-C , 43-H ) :   0.9229 B( 34-C , 44-H ) :   0.9461 
B( 45-C , 46-C ) :   0.9147 B( 45-C , 49-C ) :   0.9206 B( 45-C , 50-H ) :   0.9388 
B( 45-C , 51-H ) :   0.9368 B( 46-C , 47-C ) :   0.9078 B( 46-C , 52-H ) :   0.9238 
B( 46-C , 53-H ) :   0.9485 B( 47-C , 48-C ) :   0.9109 B( 47-C , 54-H ) :   0.9338 
B( 47-C , 55-H ) :   0.9373 B( 48-C , 49-C ) :   0.9036 B( 48-C , 56-H ) :   0.9369 
B( 48-C , 57-H ) :   0.9459 B( 49-C , 58-H ) :   0.9376 B( 49-C , 59-H ) :   0.9413 
B( 60-C , 61-C ) :   0.8942 B( 60-C , 64-C ) :   0.9321 B( 60-C , 65-H ) :   0.9409 
B( 60-C , 66-H ) :   0.9501 B( 61-C , 62-C ) :   0.9076 B( 61-C , 67-H ) :   0.9335 
B( 61-C , 68-H ) :   0.9565 B( 62-C , 63-C ) :   0.9068 B( 62-C , 69-H ) :   0.9469 
B( 62-C , 70-H ) :   0.9338 B( 63-C , 64-C ) :   0.9214 B( 63-C , 71-H ) :   0.9472 
B( 63-C , 72-H ) :   0.9324 B( 64-C , 73-H ) :   0.9284 B( 64-C , 74-H ) :   0.9273 
B( 75-C , 76-C ) :   0.9259 B( 75-C , 79-C ) :   0.9287 B( 75-C , 80-H ) :   0.9404 
B( 75-C , 81-H ) :   0.9281 B( 76-C , 77-C ) :   0.9054 B( 76-C , 82-H ) :   0.9332 
B( 76-C , 83-H ) :   0.9456 B( 77-C , 78-C ) :   0.9193 B( 77-C , 84-H ) :   0.9342 
B( 77-C , 85-H ) :   0.9372 B( 78-C , 79-C ) :   0.9188 B( 78-C , 86-H ) :   0.9423 
B( 78-C , 87-H ) :   0.9384 B( 79-C , 88-H ) :   0.9316 B( 79-C , 89-H ) :   0.9447 



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

Total time                : 1732.870 sec
Integral trafo            :   17.750 sec (  1.0%)
FC preparation            :   41.188 sec (  2.4%)
I/O of integrals          :    0.613 sec (  0.0%)
K(i,j) Operators          :  101.714 sec (  5.9%)
T(i,j) pair energies      :    9.000 sec (  0.5%)
V-calculation             :    0.131 sec (  0.0%)
V**(-1/2)                 :    0.921 sec (  0.1%)
Gamma(ia|P)               :   93.085 sec (  5.4%)
Gamma-Trafo               :    6.639 sec (  0.4%)
D(virtual)                :    2.763 sec (  0.2%)
D(internal)               :  244.370 sec ( 14.1%)
W(virtual)                :    5.519 sec (  0.3%)
W(internal)               :  516.099 sec ( 29.8%)
L(virtual)                :   81.921 sec (  4.7%)
L(internal)               :    3.190 sec (  0.2%)
G(D)                      :   21.544 sec (  1.2%)
G(Z)                      :   22.637 sec (  1.3%)
Z-Vector Solution         :   60.077 sec (  3.5%)
3-Index Derivative        :  115.170 sec (  6.6%)
2-Index Derivative        :    1.201 sec (  0.1%)
Separable Gradient (RIJ)  :   23.121 sec (  1.3%)
Separable Gradient (COSX) :  169.434 sec (  9.8%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.247632476 Eh
---------------------------------------

The final MP2 gradient
  0:   0.00738715  -0.01328561   0.01625807
  1:   0.00959827   0.01398217   0.00579077
  2:   0.01885295  -0.00488628  -0.04153561
  3:  -0.00567295  -0.00688151   0.03811715
  4:   0.03226108   0.03019800   0.02440142
  5:  -0.00889275   0.00292146   0.00533756
  6:   0.00944780  -0.00407948  -0.01435420
  7:  -0.01505329  -0.02636468  -0.01142235
  8:   0.00289179   0.03024956   0.00632425
  9:  -0.01491858  -0.01871350   0.01351171
 10:  -0.00118002   0.01813491   0.01652986
 11:   0.00276872   0.01534209  -0.00337606
 12:   0.01244519  -0.01575143  -0.02486836
 13:  -0.02979859  -0.02775257  -0.02572525
 14:  -0.01785417   0.00907275  -0.00475353
 15:  -0.00851717   0.03184215   0.04333392
 16:   0.01408529  -0.01709360  -0.01663642
 17:  -0.01291178  -0.00959419  -0.01421940
 18:  -0.02183603   0.03259220  -0.02138129
 19:   0.01368548   0.00166274   0.02417470
 20:   0.01512921  -0.02582046  -0.01141127
 21:  -0.00253511  -0.00746567  -0.02271451
 22:   0.00823626  -0.00066926  -0.01071838
 23:   0.00424767   0.00151292   0.01945013
 24:   0.00428261   0.01021391   0.00609169
 25:  -0.01013396   0.00500905   0.01565132
 26:   0.02126240  -0.03530041   0.00785687
 27:  -0.00600803   0.00103964  -0.00380147
 28:  -0.01004322   0.00129223  -0.00792516
 29:  -0.00808801   0.00998962  -0.00810544
 30:   0.00346065  -0.02035623   0.02420340
 31:  -0.00156018   0.00381228  -0.04013830
 32:   0.02293303   0.03177419  -0.01832915
 33:  -0.02702151  -0.06311461  -0.02437960
 34:  -0.00858433   0.02368840   0.02135579
 35:   0.00847581   0.00930652  -0.00182732
 36:  -0.00634505  -0.01972233  -0.02089520
 37:  -0.01079886  -0.00114879   0.00617595
 38:   0.00037505   0.00763415   0.00833143
 39:  -0.00138612  -0.01602641   0.00050493
 40:   0.00171279   0.00086713   0.03391263
 41:   0.01108462   0.02261088  -0.00480126
 42:  -0.00619835   0.02157283   0.00990290
 43:   0.01757215   0.00268946   0.01107103
 44:  -0.00554587  -0.00552682  -0.00667710
 45:   0.03275183   0.00924227   0.04858423
 46:   0.03210332   0.00454768   0.01739692
 47:   0.00325931  -0.03070290  -0.00813700
 48:  -0.02160585  -0.00718740   0.04025772
 49:   0.00337436  -0.02212336   0.02328773
 50:  -0.01216996   0.00817979  -0.02601083
 51:   0.00615833  -0.00753746  -0.01611026
 52:   0.00637336   0.00524134  -0.04015513
 53:  -0.02659946  -0.00904362  -0.00469323
 54:   0.00327773   0.01274773  -0.00462082
 55:  -0.00418125   0.01563489   0.01618540
 56:   0.00463692  -0.00360039  -0.00929103
 57:   0.00003903  -0.01062679  -0.03181216
 58:  -0.02353102   0.01525208   0.00498801
 59:  -0.00369871   0.01992614  -0.00846670
 60:   0.02014153  -0.00367889   0.03379144
 61:  -0.04246835  -0.02721295   0.07404918
 62:   0.02185065   0.03114591  -0.03726424
 63:   0.00808569   0.00665018  -0.00517950
 64:   0.02675406  -0.00914764  -0.03304521
 65:  -0.00558215   0.02475342  -0.02230590
 66:  -0.02561400  -0.00049723   0.00902878
 67:   0.00994184   0.01621670   0.00703958
 68:   0.02462884  -0.00998728  -0.08257898
 69:  -0.00676229  -0.01608306   0.02703796
 70:  -0.00088589   0.00508157   0.00307199
 71:   0.00193038   0.00592965   0.01703316
 72:  -0.01750017  -0.01666935   0.00255182
 73:   0.00300968   0.00980509  -0.02391786
 74:  -0.01798742  -0.01738461   0.03110010
 75:  -0.02518180   0.01411569   0.01004137
 76:   0.00471117  -0.03305055  -0.00333811
 77:   0.02379950   0.01028802   0.00016979
 78:   0.06058005  -0.02482026  -0.02881345
 79:  -0.02906223   0.02416985   0.02078862
 80:   0.00623170   0.00798532  -0.00904729
 81:   0.01309007   0.00615351  -0.00230821
 82:  -0.00628631   0.00485607   0.00632171
 83:   0.00033412  -0.01286983  -0.02018148
 84:  -0.01181915   0.00779110  -0.00197766
 85:  -0.01626844   0.01620396   0.00557006
 86:  -0.01285139  -0.00333174   0.03255882
 87:  -0.01547298  -0.01226844   0.01693581
 88:   0.00633565  -0.00524917  -0.01857316
 89:   0.00114613   0.00154056  -0.00819387

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.317325
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1571.5 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.247632476079
-------------------------   --------------------


                            ***************************************
                            *     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  = (28.812473, 40.922091 43.498214)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      1.24749      -0.68832       0.02012
Nuclear contribution   :     -1.37371       0.79531       0.08837
                        -----------------------------------------
Total Dipole Moment    :     -0.12622       0.10698       0.10849
                        -----------------------------------------
Magnitude (a.u.)       :      0.19786
Magnitude (Debye)      :      0.50291



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002677     0.002282     0.001778 
Rotational constants in MHz :    80.239594    68.416483    53.297584 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.166679    -0.061831     0.086844 
x,y,z [Debye]:    -0.423665    -0.157163     0.220740 

 

                         *** 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  = (28.812473, 40.922091 43.498214)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      1.24561      -0.68660       0.01992
Nuclear contribution   :     -1.37371       0.79531       0.08837
                        -----------------------------------------
Total Dipole Moment    :     -0.12810       0.10870       0.10829
                        -----------------------------------------
Magnitude (a.u.)       :      0.19988
Magnitude (Debye)      :      0.50805



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002677     0.002282     0.001778 
Rotational constants in MHz :    80.239594    68.416483    53.297584 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.168352    -0.063756     0.086858 
x,y,z [Debye]:    -0.427918    -0.162055     0.220776 

 

                           *** 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  = (28.812473, 40.922091 43.498214)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:      1.22328      -0.68283      -0.01416
Nuclear contribution   :     -1.37371       0.79531       0.08837
                        -----------------------------------------
Total Dipole Moment    :     -0.15042       0.11248       0.07420
                        -----------------------------------------
Magnitude (a.u.)       :      0.20195
Magnitude (Debye)      :      0.51332



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002677     0.002282     0.001778 
Rotational constants in MHz :    80.239594    68.416483    53.297584 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.158173    -0.101310     0.074179 
x,y,z [Debye]:    -0.402043    -0.257510     0.188548 

 

Timings for individual modules:

Sum of individual times         ...     1979.521 sec (=  32.992 min)
GTO integral calculation        ...        5.449 sec (=   0.091 min)   0.3 %
SCF iterations                  ...      237.592 sec (=   3.960 min)  12.0 %
MP2 module                      ...     1736.481 sec (=  28.941 min)  87.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 33 minutes 5 seconds 741 msec
