
                                 *****************
                                 * 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  15.72  19.16  14.7  #1
| 14>   C  16.67  19.26  13.48  #2
| 15>   C  17.94  19.89  14  #3
| 16>   C  17.76  20.52  15.34  #4
| 17>   C  16.26  20.21  15.59  #5
| 18>   H  15.82  18.21  15.19  #6
| 19>   H  14.72  19.27  14.31  #7
| 20>   H  16.33  19.96  12.63  #8
| 21>   H  16.96  18.27  13.14  #9
| 22>   H  18.24  20.67  13.28  #10
| 23>   H  18.72  19.11  13.97  #11
| 24>   H  18.02  21.59  15.31  #12
| 25>   H  18.46  20.07  16.08  #13
| 26>   H  15.75  21.15  15.42  #14
| 27>   H  16.14  19.93  16.63  #15
| 28>   C  17.71  15.54  15.09  #16
| 29>   C  18.63  15.49  13.87  #17
| 30>   C  19.92  16.22  14.13  #18
| 31>   C  19.79  16.88  15.47  #19
| 32>   C  18.38  16.47  16.06  #20
| 33>   H  17.48  14.58  15.53  #21
| 34>   H  16.72  16.04  14.8  #22
| 35>   H  18.19  15.87  12.93  #23
| 36>   H  18.8  14.46  13.68  #24
| 37>   H  20.06  16.82  13.2  #25
| 38>   H  20.86  15.68  13.99  #26
| 39>   H  19.72  17.99  15.43  #27
| 40>   H  20.62  16.68  16.17  #28
| 41>   H  17.74  17.32  16.24  #29
| 42>   H  18.48  15.98  16.98  #30
| 43>   C  18.09  19.37  10.03  #31
| 44>   C  17.12  20.6  10.2  #32
| 45>   C  15.72  20.01  10.06  #33
| 46>   C  15.78  18.52  10.2  #34
| 47>   C  17.25  18.11  10.34  #35
| 48>   H  18.93  19.41  10.75  #36
| 49>   H  18.56  19.35  9.08  #37
| 50>   H  17.49  21.27  9.41  #38
| 51>   H  17.24  21  11.21  #39
| 52>   H  15.38  20.36  9.08  #40
| 53>   H  15.07  20.4  10.82  #41
| 54>   H  15.35  18.15  9.28  #42
| 55>   H  15.1  18.31  11.05  #43
| 56>   H  17.45  17.37  9.6  #44
| 57>   H  17.49  17.6  11.31  #45
| 58>   C  15.17  23.59  11.56  #46
| 59>   C  14.73  22.79  12.74  #47
| 60>   C  13.22  22.39  12.51  #48
| 61>   C  12.84  22.7  11.08  #49
| 62>   C  14.08  23.41  10.52  #50
| 63>   H  16.11  23.14  11.19  #51
| 64>   H  15.41  24.59  11.94  #52
| 65>   H  14.89  23.46  13.57  #53
| 66>   H  15.32  21.9  12.94  #54
| 67>   H  12.48  22.97  13.2  #55
| 68>   H  13.23  21.39  12.75  #56
| 69>   H  12  23.35  11.01  #57
| 70>   H  12.52  21.73  10.59  #58
| 71>   H  13.72  24.31  10.02  #59
| 72>   H  14.4  22.9  9.63  #60
| 73>   C  13.03  14.8  13.98  #61
| 74>   C  13.83  16.04  13.57  #62
| 75>   C  12.86  17.15  13.19  #63
| 76>   C  11.51  16.43  12.82  #64
| 77>   C  11.54  15.03  13.48  #65
| 78>   H  13.12  14.46  15.02  #66
| 79>   H  13.43  13.98  13.37  #67
| 80>   H  14.6  15.86  12.81  #68
| 81>   H  14.43  16.36  14.45  #69
| 82>   H  13.33  17.69  12.34  #70
| 83>   H  12.68  17.86  13.96  #71
| 84>   H  11.54  16.28  11.7  #72
| 85>   H  10.58  16.93  13.03  #73
| 86>   H  11.25  14.22  12.79  #74
| 87>   H  10.83  14.98  14.33  #75
| 88>   C  21.19  22.77  11.3  #76
| 89>   C  21.6  24.24  11.6  #77
| 90>   C  20.24  24.97  11.88  #78
| 91>   C  19.08  24  11.8  #79
| 92>   C  19.64  22.64  11.34  #80
| 93>   H  21.64  22.02  11.89  #81
| 94>   H  21.53  22.37  10.33  #82
| 95>   H  22.23  24.66  10.87  #83
| 96>   H  22.33  24.35  12.42  #84
| 97>   H  20.19  25.74  11.12  #85
| 98>   H  20.24  25.44  12.86  #86
| 99>   H  18.31  24.4  11.1  #87
|100>   H  18.53  23.85  12.76  #88
|101>   H  19.35  22.32  10.36  #89
|102>   H  19.4  21.85  12.07  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     15.720000   19.160000   14.700000
  C     16.670000   19.260000   13.480000
  C     17.940000   19.890000   14.000000
  C     17.760000   20.520000   15.340000
  C     16.260000   20.210000   15.590000
  H     15.820000   18.210000   15.190000
  H     14.720000   19.270000   14.310000
  H     16.330000   19.960000   12.630000
  H     16.960000   18.270000   13.140000
  H     18.240000   20.670000   13.280000
  H     18.720000   19.110000   13.970000
  H     18.020000   21.590000   15.310000
  H     18.460000   20.070000   16.080000
  H     15.750000   21.150000   15.420000
  H     16.140000   19.930000   16.630000
  C     17.710000   15.540000   15.090000
  C     18.630000   15.490000   13.870000
  C     19.920000   16.220000   14.130000
  C     19.790000   16.880000   15.470000
  C     18.380000   16.470000   16.060000
  H     17.480000   14.580000   15.530000
  H     16.720000   16.040000   14.800000
  H     18.190000   15.870000   12.930000
  H     18.800000   14.460000   13.680000
  H     20.060000   16.820000   13.200000
  H     20.860000   15.680000   13.990000
  H     19.720000   17.990000   15.430000
  H     20.620000   16.680000   16.170000
  H     17.740000   17.320000   16.240000
  H     18.480000   15.980000   16.980000
  C     18.090000   19.370000   10.030000
  C     17.120000   20.600000   10.200000
  C     15.720000   20.010000   10.060000
  C     15.780000   18.520000   10.200000
  C     17.250000   18.110000   10.340000
  H     18.930000   19.410000   10.750000
  H     18.560000   19.350000    9.080000
  H     17.490000   21.270000    9.410000
  H     17.240000   21.000000   11.210000
  H     15.380000   20.360000    9.080000
  H     15.070000   20.400000   10.820000
  H     15.350000   18.150000    9.280000
  H     15.100000   18.310000   11.050000
  H     17.450000   17.370000    9.600000
  H     17.490000   17.600000   11.310000
  C     15.170000   23.590000   11.560000
  C     14.730000   22.790000   12.740000
  C     13.220000   22.390000   12.510000
  C     12.840000   22.700000   11.080000
  C     14.080000   23.410000   10.520000
  H     16.110000   23.140000   11.190000
  H     15.410000   24.590000   11.940000
  H     14.890000   23.460000   13.570000
  H     15.320000   21.900000   12.940000
  H     12.480000   22.970000   13.200000
  H     13.230000   21.390000   12.750000
  H     12.000000   23.350000   11.010000
  H     12.520000   21.730000   10.590000
  H     13.720000   24.310000   10.020000
  H     14.400000   22.900000    9.630000
  C     13.030000   14.800000   13.980000
  C     13.830000   16.040000   13.570000
  C     12.860000   17.150000   13.190000
  C     11.510000   16.430000   12.820000
  C     11.540000   15.030000   13.480000
  H     13.120000   14.460000   15.020000
  H     13.430000   13.980000   13.370000
  H     14.600000   15.860000   12.810000
  H     14.430000   16.360000   14.450000
  H     13.330000   17.690000   12.340000
  H     12.680000   17.860000   13.960000
  H     11.540000   16.280000   11.700000
  H     10.580000   16.930000   13.030000
  H     11.250000   14.220000   12.790000
  H     10.830000   14.980000   14.330000
  C     21.190000   22.770000   11.300000
  C     21.600000   24.240000   11.600000
  C     20.240000   24.970000   11.880000
  C     19.080000   24.000000   11.800000
  C     19.640000   22.640000   11.340000
  H     21.640000   22.020000   11.890000
  H     21.530000   22.370000   10.330000
  H     22.230000   24.660000   10.870000
  H     22.330000   24.350000   12.420000
  H     20.190000   25.740000   11.120000
  H     20.240000   25.440000   12.860000
  H     18.310000   24.400000   11.100000
  H     18.530000   23.850000   12.760000
  H     19.350000   22.320000   10.360000
  H     19.400000   21.850000   12.070000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   29.706495   36.207153   27.778974
   1 C     6.0000    0    12.011   31.501735   36.396125   25.473508
   2 C     6.0000    0    12.011   33.901687   37.586653   26.456166
   3 C     6.0000    0    12.011   33.561536   38.777180   28.988399
   4 C     6.0000    0    12.011   30.726947   38.191365   29.460830
   5 H     1.0000    0     1.008   29.895467   34.411913   28.704940
   6 H     1.0000    0     1.008   27.816769   36.415023   27.041981
   7 H     1.0000    0     1.008   30.859228   37.718934   23.867241
   8 H     1.0000    0     1.008   32.049755   34.525296   24.831001
   9 H     1.0000    0     1.008   34.468605   39.060639   25.095563
  10 H     1.0000    0     1.008   35.375673   36.112666   26.399474
  11 H     1.0000    0     1.008   34.052865   40.799187   28.931707
  12 H     1.0000    0     1.008   34.884344   37.926804   30.386796
  13 H     1.0000    0     1.008   29.763187   39.967708   29.139577
  14 H     1.0000    0     1.008   30.500180   37.662242   31.426146
  15 C     6.0000    0    12.011   33.467050   29.366344   28.515967
  16 C     6.0000    0    12.011   35.205598   29.271858   26.210501
  17 C     6.0000    0    12.011   37.643345   30.651358   26.701830
  18 C     6.0000    0    12.011   37.397680   31.898577   29.234063
  19 C     6.0000    0    12.011   34.733166   31.123789   30.349002
  20 H     1.0000    0     1.008   33.032413   27.552207   29.347447
  21 H     1.0000    0     1.008   31.596221   30.311207   27.967947
  22 H     1.0000    0     1.008   34.374118   29.989954   24.434159
  23 H     1.0000    0     1.008   35.526851   27.325440   25.851454
  24 H     1.0000    0     1.008   37.907906   31.785194   24.944385
  25 H     1.0000    0     1.008   39.419687   29.630906   26.437269
  26 H     1.0000    0     1.008   37.265399   33.996173   29.158474
  27 H     1.0000    0     1.008   38.966153   31.520632   30.556872
  28 H     1.0000    0     1.008   33.523742   32.730057   30.689152
  29 H     1.0000    0     1.008   34.922139   30.197824   32.087550
  30 C     6.0000    0    12.011   34.185146   36.603995   18.953953
  31 C     6.0000    0    12.011   32.352111   38.928358   19.275207
  32 C     6.0000    0    12.011   29.706495   37.813420   19.010645
  33 C     6.0000    0    12.011   29.819878   34.997728   19.275207
  34 C     6.0000    0    12.011   32.597776   34.222940   19.539768
  35 H     1.0000    0     1.008   35.772516   36.679584   20.314556
  36 H     1.0000    0     1.008   35.073317   36.566201   17.158713
  37 H     1.0000    0     1.008   33.051310   40.194475   17.782323
  38 H     1.0000    0     1.008   32.578879   39.684249   21.183830
  39 H     1.0000    0     1.008   29.063988   38.474824   17.158713
  40 H     1.0000    0     1.008   28.478173   38.550413   20.446837
  41 H     1.0000    0     1.008   29.007296   34.298529   17.536659
  42 H     1.0000    0     1.008   28.534865   34.600886   20.881474
  43 H     1.0000    0     1.008   32.975721   32.824543   18.141371
  44 H     1.0000    0     1.008   33.051310   33.259180   21.372803
  45 C     6.0000    0    12.011   28.667145   44.578639   21.845234
  46 C     6.0000    0    12.011   27.835666   43.066859   24.075111
  47 C     6.0000    0    12.011   24.982179   42.310968   23.640474
  48 C     6.0000    0    12.011   24.264084   42.896783   20.938166
  49 C     6.0000    0    12.011   26.607344   44.238489   19.879919
  50 H     1.0000    0     1.008   30.443488   43.728263   21.146035
  51 H     1.0000    0     1.008   29.120680   46.468366   22.563330
  52 H     1.0000    0     1.008   28.138022   44.332975   25.643584
  53 H     1.0000    0     1.008   28.950604   41.385002   24.453056
  54 H     1.0000    0     1.008   23.583782   43.407009   24.944385
  55 H     1.0000    0     1.008   25.001077   40.421242   24.094008
  56 H     1.0000    0     1.008   22.676714   44.125105   20.805885
  57 H     1.0000    0     1.008   23.659371   41.063749   20.012200
  58 H     1.0000    0     1.008   25.927043   45.939242   18.935056
  59 H     1.0000    0     1.008   27.212056   43.274728   18.198063
  60 C     6.0000    0    12.011   24.623132   27.967947   26.418371
  61 C     6.0000    0    12.011   26.134912   30.311207   25.643584
  62 C     6.0000    0    12.011   24.301878   32.408803   24.925488
  63 C     6.0000    0    12.011   21.750748   31.048200   24.226289
  64 C     6.0000    0    12.011   21.807440   28.402584   25.473508
  65 H     1.0000    0     1.008   24.793207   27.325440   28.383687
  66 H     1.0000    0     1.008   25.379022   26.418371   25.265638
  67 H     1.0000    0     1.008   27.590002   29.971056   24.207392
  68 H     1.0000    0     1.008   27.268748   30.915920   27.306543
  69 H     1.0000    0     1.008   25.190049   33.429255   23.319220
  70 H     1.0000    0     1.008   23.961727   33.750509   26.380577
  71 H     1.0000    0     1.008   21.807440   30.764741   22.109796
  72 H     1.0000    0     1.008   19.993302   31.993063   24.623132
  73 H     1.0000    0     1.008   21.259419   26.871906   24.169597
  74 H     1.0000    0     1.008   20.465734   28.308097   27.079775
  75 C     6.0000    0    12.011   40.043297   43.029064   21.353905
  76 C     6.0000    0    12.011   40.818084   45.806961   21.920823
  77 C     6.0000    0    12.011   38.248057   47.186462   22.449946
  78 C     6.0000    0    12.011   36.055975   45.353427   22.298768
  79 C     6.0000    0    12.011   37.114221   42.783400   21.429494
  80 H     1.0000    0     1.008   40.893674   41.611769   22.468844
  81 H     1.0000    0     1.008   40.685804   42.273174   19.520871
  82 H     1.0000    0     1.008   42.008612   46.600646   20.541323
  83 H     1.0000    0     1.008   42.197585   46.014831   23.470399
  84 H     1.0000    0     1.008   38.153571   48.641551   21.013755
  85 H     1.0000    0     1.008   38.248057   48.074633   24.301878
  86 H     1.0000    0     1.008   34.600886   46.109318   20.975960
  87 H     1.0000    0     1.008   35.016625   45.069968   24.112905
  88 H     1.0000    0     1.008   36.566201   42.178687   19.577563
  89 H     1.0000    0     1.008   36.660687   41.290516   22.808994

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.549483785007     0.00000000     0.00000000
 C      2   1   0     1.510033112220   105.74977824     0.00000000
 C      3   2   1     1.491609868565   112.58679658   344.98949432
 C      1   2   3     1.478580400249   101.78191503    23.17618290
 H      1   2   3     1.073592101312   111.06088814   267.69480428
 H      1   2   3     1.078981000760   106.08458188   148.22913607
 H      2   1   3     1.152432210588   116.04326099   244.82232680
 H      2   1   3     1.086185987757   110.56875533   113.46944077
 H      3   2   1     1.103086578651   107.39598340   225.37685185
 H      3   2   1     1.103494449465   106.87122081   111.02095487
 H      4   3   2     1.101544370418   110.93557340   237.98563377
 H      4   3   2     1.113597772986   110.51424592   121.69343012
 H      5   1   2     1.082866566111   110.48399743    92.35433401
 H      5   1   2     1.083697374732   110.71587761   212.99678954
 C      6   1   2     3.272766413907   139.61879038     7.64730041
 C     16   6   1     1.528823076749   113.48959490   348.78924591
 C     17  16   6     1.504858797363   111.23002131    86.62535856
 C     18  17  16     1.499366532906   107.07467060   353.94368471
 C     16   6   1     1.501565849372    74.49374078    89.26537259
 H     16   6   1     1.080786750474   126.10835414   196.03004228
 H     16   6   1     1.146385624474    32.13379114   259.42924613
 H     17  16   6     1.105260150372   115.33275545   322.19468511
 H     17  16   6     1.061084351030   105.72675435   207.66417932
 H     18  17  16     1.115571602364   102.97048003   225.03502018
 H     18  17  16     1.093069073755   118.38569783   124.43450261
 H     19  18  17     1.112924076476   114.35327288   249.66610373
 H     19  18  17     1.104038042823   114.94332348   128.73019349
 H     20  16   6     1.079120011862   109.32789424     7.40106192
 H     20  16   6     1.047138959260   108.68402678   122.89143416
 C      8   2   1     3.194636129515   108.99979869   194.15520998
 C     31   8   2     1.575658592462    55.17054827   190.89371265
 C     32  31   8     1.525680176184   104.66250808   285.69846590
 C     33  32  31     1.497765001594   109.83855152    15.46777729
 C     34  33  32     1.532514273996   108.24686261   356.18812967
 H     31   8   2     1.107068200248    83.22540138   313.23867362
 H     31   8   2     1.060094335425   167.70970480   184.64956611
 H     32  31   8     1.099954544515   101.00669683   162.01713150
 H     32  31   8     1.092931836850   108.53065354    42.07590774
 H     33  32  31     1.094760247726   104.09296341   252.47513344
 H     33  32  31     1.073405794655   110.49904745   135.30447925
 H     34  33  32     1.080833012079   104.18496247   237.32155751
 H     34  33  32     1.108602724153   103.62356878   122.10146311
 H     35  34  33     1.065457648149   107.60300608   233.46975765
 H     35  34  33     1.121873433147   113.94175448   118.52937224
 C     41  33  32     3.276232592476   119.68325383    42.63362709
 C     46  41  33     1.491978552125    69.36275645   207.93762959
 C     47  46  41     1.578923684033   107.61789090   283.09524681
 C     48  47  46     1.511753948234   109.04029421    11.55598054
 C     46  41  33     1.517267280343    73.00670735    93.54255800
 H     46  41  33     1.105893304076    63.52381201   330.77420760
 H     46  41  33     1.096357605893   166.67346172   280.83043269
 H     47  46  41     1.078610216900   103.40207164   161.80911498
 H     47  46  41     1.086370102681   115.13280323    45.87845356
 H     48  47  46     1.166233252827   113.24394855   252.11499802
 H     48  47  46     1.028445428790   101.71464840   133.43333274
 H     49  48  47     1.064424727259   112.69305113   236.31237793
 H     49  48  47     1.132872455310   107.73180367   120.03746127
 H     50  46  41     1.090687856355   116.96530575   195.24949238
 H     50  46  41     1.074523150053   114.21104170   306.61910339
 C     22  16   6     3.978203111959   135.82505148   206.30331055
 C     61  22  16     1.531567824159    47.02493353   205.89302871
 C     62  61  22     1.522300890100   108.92556790   203.16410387
 C     63  62  61     1.574102919126   105.76139284   337.89850593
 C     64  63  62     1.548063306199   107.26684670    20.85498066
 H     61  22  16     1.097861557757    79.93487032    62.18505429
 H     61  22  16     1.097497152616    90.53804985   316.65514878
 H     62  61  22     1.096767979110   114.79305149    75.04948139
 H     62  61  22     1.112115101957   107.63457032   321.63455108
 H     63  62  61     1.111305538545   106.00679549   216.63543322
 H     63  62  61     1.062732327541   114.46925479    98.28927528
 H     64  63  62     1.130398159942   105.71349897   266.28090904
 H     64  63  62     1.076568622987   118.85425596   147.29873760
 H     65  64  63     1.102859918575   113.10233609   227.61955771
 H     65  64  63     1.108647825055   110.80875617   108.56570736
 C     36  31   8     4.086526642517   122.47030777   262.68813447
 C     76  36  31     1.555313473227   161.59729936    55.77757006
 C     77  76  36     1.568725597420   104.22384449   358.92661715
 C     78  77  76     1.514232478849   110.89223165     1.70964205
 C     79  78  77     1.541038610808   107.62119271   354.94369213
 H     76  36  31     1.055035544425    74.13670025   185.04693018
 H     76  36  31     1.102950588195    75.75486870   285.53933579
 H     77  76  36     1.051760428995   113.66890217   230.15188528
 H     77  76  36     1.103358509280   114.32979495   123.07245705
 H     78  77  76     1.083051245325   104.21809796   240.40342883
 H     78  77  76     1.086876257906   111.23339001   123.11662869
 H     79  78  77     1.114854250564   109.41664942   232.60427393
 H     79  78  77     1.116512427159   114.70854674   115.76698812
 H     80  79  78     1.070934171646   116.00516757   248.46172445
 H     80  79  78     1.102088925632   110.83970107   122.86180500

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     2.928100002615     0.00000000     0.00000000
 C      2   1   0     2.853549035248   105.74977824     0.00000000
 C      3   2   1     2.818734150242   112.58679658   344.98949432
 C      1   2   3     2.794112023454   101.78191503    23.17618290
 H      1   2   3     2.028795051021   111.06088814   267.69480428
 H      1   2   3     2.038978595140   106.08458188   148.22913607
 H      2   1   3     2.177781265920   116.04326099   244.82232680
 H      2   1   3     2.052594047364   110.56875533   113.46944077
 H      3   2   1     2.084531535655   107.39598340   225.37685185
 H      3   2   1     2.085302299791   106.87122081   111.02095487
 H      4   3   2     2.081617184453   110.93557340   237.98563377
 H      4   3   2     2.104394814289   110.51424592   121.69343012
 H      5   1   2     2.046321249529   110.48399743    92.35433401
 H      5   1   2     2.047891250292   110.71587761   212.99678954
 C      6   1   2     6.184632222580   139.61879038     7.64730041
 C     16   6   1     2.889056922274   113.48959490   348.78924591
 C     17  16   6     2.843770997238   111.23002131    86.62535856
 C     18  17  16     2.833392121560   107.07467060   353.94368471
 C     16   6   1     2.837548227362    74.49374078    89.26537259
 H     16   6   1     2.042390967566   126.10835414   196.03004228
 H     16   6   1     2.166354874120    32.13379114   259.42924613
 H     17  16   6     2.088638990939   115.33275545   322.19468511
 H     17  16   6     2.005158828436   105.72675435   207.66417932
 H     18  17  16     2.108124811247   102.97048003   225.03502018
 H     18  17  16     2.065601194856   118.38569783   124.43450261
 H     19  18  17     2.103121712387   114.35327288   249.66610373
 H     19  18  17     2.086329542366   114.94332348   128.73019349
 H     20  16   6     2.039241288052   109.32789424     7.40106192
 H     20  16   6     1.978805857161   108.68402678   122.89143416
 C      8   2   1     6.036987382313   108.99979869   194.15520998
 C     31   8   2     2.977563220313    55.17054827   190.89371265
 C     32  31   8     2.883117700940   104.66250808   285.69846590
 C     33  32  31     2.830365665985   109.83855152    15.46777729
 C     34  33  32     2.896032274177   108.24686261   356.18812967
 H     31   8   2     2.092055710042    83.22540138   313.23867362
 H     31   8   2     2.003287970074   167.70970480   184.64956611
 H     32  31   8     2.078612848896   101.00669683   162.01713150
 H     32  31   8     2.065341854690   108.53065354    42.07590774
 H     33  32  31     2.068797050505   104.09296341   252.47513344
 H     33  32  31     2.028442982463   110.49904745   135.30447925
 H     34  33  32     2.042478389331   104.18496247   237.32155751
 H     34  33  32     2.094955539969   103.62356878   122.10146311
 H     35  34  33     2.013423162294   107.60300608   233.46975765
 H     35  34  33     2.120033545569   113.94175448   118.52937224
 C     41  33  32     6.191182350806   119.68325383    42.63362709
 C     46  41  33     2.819430861200    69.36275645   207.93762959
 C     47  46  41     2.983733349184   107.61789090   283.09524681
 C     48  47  46     2.856800944036   109.04029421    11.55598054
 C     46  41  33     2.867219631808    73.00670735    93.54255800
 H     46  41  33     2.089835478041    63.52381201   330.77420760
 H     46  41  33     2.071815619980   166.67346172   280.83043269
 H     47  46  41     2.038277915189   103.40207164   161.80911498
 H     47  46  41     2.052941974148   115.13280323    45.87845356
 H     48  47  46     2.203861456116   113.24394855   252.11499802
 H     48  47  46     1.943480204097   101.71464840   133.43333274
 H     49  48  47     2.011471224693   112.69305113   236.31237793
 H     49  48  47     2.140818685199   107.73180367   120.03746127
 H     50  46  41     2.061101346104   116.96530575   195.24949238
 H     50  46  41     2.030554478159   114.21104170   306.61910339
 C     22  16   6     7.517714386716   135.82505148   206.30331055
 C     61  22  16     2.894243743187    47.02493353   205.89302871
 C     62  61  22     2.876731775714   108.92556790   203.16410387
 C     63  62  61     2.974623423754   105.76139284   337.89850593
 C     64  63  62     2.925415686689   107.26684670    20.85498066
 H     61  22  16     2.074657677120    79.93487032    62.18505429
 H     61  22  16     2.073969051202    90.53804985   316.65514878
 H     62  61  22     2.072591112971   114.79305149    75.04948139
 H     62  61  22     2.101592972096   107.63457032   321.63455108
 H     63  62  61     2.100063118959   106.00679549   216.63543322
 H     63  62  61     2.008273052717   114.46925479    98.28927528
 H     64  63  62     2.136142944579   105.71349897   266.28090904
 H     64  63  62     2.034419861818   118.85425596   147.29873760
 H     65  64  63     2.084103210186   113.10233609   227.61955771
 H     65  64  63     2.095040768322   110.80875617   108.56570736
 C     36  31   8     7.722416193330   122.47030777   262.68813447
 C     76  36  31     2.939116516796   161.59729936    55.77757006
 C     77  76  36     2.964461758395   104.22384449   358.92661715
 C     78  77  76     2.861484688113   110.89223165     1.70964205
 C     79  78  77     2.912140936225   107.62119271   354.94369213
 H     76  36  31     1.993728240516    74.13670025   185.04693018
 H     76  36  31     2.084274550936    75.75486870   285.53933579
 H     77  76  36     1.987539169296   113.66890217   230.15188528
 H     77  76  36     2.085045410070   114.32979495   123.07245705
 H     78  77  76     2.046670242667   104.21809796   240.40342883
 H     78  77  76     2.053898468904   111.23339001   123.11662869
 H     79  78  77     2.106769212803   109.41664942   232.60427393
 H     79  78  77     2.109902712450   114.70854674   115.76698812
 H     80  79  78     2.023772291870   116.00516757   248.46172445
 H     80  79  78     2.082646244671   110.83970107   122.86180500

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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



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


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

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

Calculating pre-screening integrals         ... done (  0.1 sec) Dimension = 570
Organizing shell pair data                  ... done (  0.8 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     94705
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    172037
          la=0 lb=0:  32874 shell pairs
          la=1 lb=0:  29729 shell pairs
          la=1 lb=1:   6787 shell pairs
          la=2 lb=0:  11130 shell pairs
          la=2 lb=1:   4982 shell pairs
          la=2 lb=2:    944 shell pairs
          la=3 lb=0:   5018 shell pairs
          la=3 lb=1:   2255 shell pairs
          la=3 lb=2:    812 shell pairs
          la=3 lb=3:    174 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=   3175.491186920297 Eh

SHARK setup successfully completed in   3.3 seconds

Maximum memory used throughout the entire GTOINT-calculation: 131.1 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            ....   3175.4911869203 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                        ... 3.723e-05
Time for diagonalization                   ...    0.297 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.237 sec
Total time needed                          ...    0.547 sec

Time for model grid setup =    0.873 sec

------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities                     ... done
Calculating cut-offs                               ... done
Initializing the effective Hamiltonian             ... done
Setting up the integral package (SHARK)            ... done
Starting the Coulomb interaction                   ... done (   1.4 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.3 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   3.1 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46413
Total number of batches                      ...      785
Average number of points per batch           ...       59
Average number of grid points per atom       ...      516
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                  ...    94396
Total number of batches                      ...     1514
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1049
UseSFitting                                  ... on

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

Total number of grid points                  ...   203065
Total number of batches                      ...     3216
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2256
UseSFitting                                  ... on

Time for X-Grid setup             =    4.639 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.3955888644   0.000000000000 0.04317094  0.00045597  0.2173773 0.7000
  1  -1170.0371185622  -0.641529697727 0.03499908  0.00036464  0.1622115 0.7000
                               ***Turning on DIIS***
  2  -1170.4148319865  -0.377713424287 0.02578284  0.00024608  0.1205915 0.7000
  3  -1174.7880365274  -4.373204540967 0.06489106  0.00055560  0.0890157 0.0000
  4  -1170.9668931367   3.821143390704 0.00844540  0.00009758  0.0084525 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  -1171.21606312  -0.2491699784  0.000843  0.000843  0.002677  0.000045
               *** Restarting incremental Fock matrix formation ***
  6  -1171.18802546   0.0280376549  0.000327  0.000417  0.006479  0.000047
  7  -1171.18815209  -0.0001266270  0.000126  0.000253  0.001206  0.000016
  8  -1171.18817128  -0.0000191914  0.000041  0.000041  0.000760  0.000005
  9  -1171.18817252  -0.0000012370  0.000010  0.000010  0.000053  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.665383130 Eh
New exchange energy                            =   -177.665173886 Eh
Exchange energy change after final integration =      0.000209244 Eh
Total energy after final integration           =  -1171.187963272 Eh
Final COS-X integration done in                =    49.575 sec

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

Total Energy       :        -1171.18796327 Eh          -31869.64470 eV

Components:
Nuclear Repulsion  :         3175.49118692 Eh           86409.50817 eV
Electronic Energy  :        -4346.67915019 Eh         -118279.15287 eV
One Electron Energy:        -7903.72902463 Eh         -215071.40078 eV
Two Electron Energy:         3557.04987444 Eh           96792.24791 eV
Max COSX asymmetry :            0.00000881 Eh               0.00024 eV

Virial components:
Potential Energy   :        -2342.28523018 Eh          -63736.82143 eV
Kinetic Energy     :         1171.09726691 Eh           31867.17673 eV
Virial Ratio       :            2.00007745


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

  Last Energy change         ...   -9.3405e-10  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.6645e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    1.0058e-17  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.1938e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    2.3732e-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     -11.216145      -305.2068 
   1   2.0000     -11.215962      -305.2018 
   2   2.0000     -11.215533      -305.1902 
   3   2.0000     -11.213626      -305.1383 
   4   2.0000     -11.212182      -305.0990 
   5   2.0000     -11.211918      -305.0918 
   6   2.0000     -11.210344      -305.0490 
   7   2.0000     -11.210252      -305.0465 
   8   2.0000     -11.209929      -305.0377 
   9   2.0000     -11.209284      -305.0201 
  10   2.0000     -11.209251      -305.0192 
  11   2.0000     -11.209122      -305.0157 
  12   2.0000     -11.208706      -305.0044 
  13   2.0000     -11.208625      -305.0022 
  14   2.0000     -11.208302      -304.9934 
  15   2.0000     -11.207984      -304.9848 
  16   2.0000     -11.207337      -304.9671 
  17   2.0000     -11.207031      -304.9588 
  18   2.0000     -11.205340      -304.9128 
  19   2.0000     -11.204703      -304.8955 
  20   2.0000     -11.204521      -304.8905 
  21   2.0000     -11.204396      -304.8871 
  22   2.0000     -11.203685      -304.8678 
  23   2.0000     -11.203034      -304.8500 
  24   2.0000     -11.202885      -304.8460 
  25   2.0000     -11.202373      -304.8321 
  26   2.0000     -11.202096      -304.8245 
  27   2.0000     -11.201624      -304.8117 
  28   2.0000     -11.200211      -304.7732 
  29   2.0000     -11.197988      -304.7127 
  30   2.0000      -1.124158       -30.5899 
  31   2.0000      -1.115689       -30.3594 
  32   2.0000      -1.113347       -30.2957 
  33   2.0000      -1.110694       -30.2235 
  34   2.0000      -1.099507       -29.9191 
  35   2.0000      -1.099304       -29.9136 
  36   2.0000      -0.975651       -26.5488 
  37   2.0000      -0.974535       -26.5184 
  38   2.0000      -0.972495       -26.4629 
  39   2.0000      -0.965421       -26.2704 
  40   2.0000      -0.961183       -26.1551 
  41   2.0000      -0.959172       -26.1004 
  42   2.0000      -0.958618       -26.0853 
  43   2.0000      -0.957432       -26.0530 
  44   2.0000      -0.956781       -26.0353 
  45   2.0000      -0.954996       -25.9868 
  46   2.0000      -0.953205       -25.9380 
  47   2.0000      -0.950781       -25.8721 
  48   2.0000      -0.782990       -21.3062 
  49   2.0000      -0.779643       -21.2152 
  50   2.0000      -0.778749       -21.1908 
  51   2.0000      -0.774661       -21.0796 
  52   2.0000      -0.774039       -21.0627 
  53   2.0000      -0.771132       -20.9836 
  54   2.0000      -0.767323       -20.8799 
  55   2.0000      -0.766662       -20.8619 
  56   2.0000      -0.764547       -20.8044 
  57   2.0000      -0.764013       -20.7899 
  58   2.0000      -0.758032       -20.6271 
  59   2.0000      -0.752267       -20.4702 
  60   2.0000      -0.674695       -18.3594 
  61   2.0000      -0.668100       -18.1799 
  62   2.0000      -0.655903       -17.8480 
  63   2.0000      -0.654118       -17.7995 
  64   2.0000      -0.647763       -17.6265 
  65   2.0000      -0.645564       -17.5667 
  66   2.0000      -0.644511       -17.5380 
  67   2.0000      -0.641831       -17.4651 
  68   2.0000      -0.641308       -17.4509 
  69   2.0000      -0.637950       -17.3595 
  70   2.0000      -0.634504       -17.2657 
  71   2.0000      -0.631526       -17.1847 
  72   2.0000      -0.591486       -16.0951 
  73   2.0000      -0.583536       -15.8788 
  74   2.0000      -0.576580       -15.6895 
  75   2.0000      -0.575104       -15.6494 
  76   2.0000      -0.570917       -15.5354 
  77   2.0000      -0.570019       -15.5110 
  78   2.0000      -0.568461       -15.4686 
  79   2.0000      -0.562476       -15.3058 
  80   2.0000      -0.560688       -15.2571 
  81   2.0000      -0.559506       -15.2249 
  82   2.0000      -0.557124       -15.1601 
  83   2.0000      -0.550788       -14.9877 
  84   2.0000      -0.505181       -13.7467 
  85   2.0000      -0.499120       -13.5818 
  86   2.0000      -0.497263       -13.5312 
  87   2.0000      -0.490336       -13.3427 
  88   2.0000      -0.485984       -13.2243 
  89   2.0000      -0.485416       -13.2088 
  90   2.0000      -0.482789       -13.1373 
  91   2.0000      -0.482716       -13.1354 
  92   2.0000      -0.478640       -13.0245 
  93   2.0000      -0.475652       -12.9431 
  94   2.0000      -0.472941       -12.8694 
  95   2.0000      -0.472431       -12.8555 
  96   2.0000      -0.469676       -12.7805 
  97   2.0000      -0.468005       -12.7351 
  98   2.0000      -0.465543       -12.6681 
  99   2.0000      -0.463535       -12.6134 
 100   2.0000      -0.461072       -12.5464 
 101   2.0000      -0.460398       -12.5281 
 102   2.0000      -0.458644       -12.4804 
 103   2.0000      -0.457469       -12.4484 
 104   2.0000      -0.454729       -12.3738 
 105   2.0000      -0.451989       -12.2992 
 106   2.0000      -0.449682       -12.2365 
 107   2.0000      -0.446739       -12.1564 
 108   2.0000      -0.445912       -12.1339 
 109   2.0000      -0.441812       -12.0223 
 110   2.0000      -0.440011       -11.9733 
 111   2.0000      -0.439111       -11.9488 
 112   2.0000      -0.437137       -11.8951 
 113   2.0000      -0.435090       -11.8394 
 114   2.0000      -0.433983       -11.8093 
 115   2.0000      -0.432143       -11.7592 
 116   2.0000      -0.431431       -11.7398 
 117   2.0000      -0.428759       -11.6671 
 118   2.0000      -0.427067       -11.6211 
 119   2.0000      -0.420470       -11.4416 
 120   0.0000       0.113448         3.0871 
 121   0.0000       0.124932         3.3996 
 122   0.0000       0.129290         3.5182 
 123   0.0000       0.133206         3.6247 
 124   0.0000       0.139202         3.7879 
 125   0.0000       0.148138         4.0310 
 126   0.0000       0.149915         4.0794 
 127   0.0000       0.152438         4.1480 
 128   0.0000       0.155585         4.2337 
 129   0.0000       0.158683         4.3180 
 130   0.0000       0.164623         4.4796 
 131   0.0000       0.168810         4.5935 
 132   0.0000       0.169625         4.6157 
 133   0.0000       0.171442         4.6652 
 134   0.0000       0.177842         4.8393 
 135   0.0000       0.183016         4.9801 
 136   0.0000       0.184311         5.0154 
 137   0.0000       0.185976         5.0607 
 138   0.0000       0.187639         5.1059 
 139   0.0000       0.190776         5.1913 
 140   0.0000       0.194804         5.3009 
 141   0.0000       0.196556         5.3486 
 142   0.0000       0.198733         5.4078 
 143   0.0000       0.199953         5.4410 
 144   0.0000       0.202467         5.5094 
 145   0.0000       0.203954         5.5499 
 146   0.0000       0.208896         5.6843 
 147   0.0000       0.211881         5.7656 
 148   0.0000       0.216334         5.8868 
 149   0.0000       0.219564         5.9746 
 150   0.0000       0.223448         6.0803 
 151   0.0000       0.224683         6.1139 
 152   0.0000       0.228827         6.2267 
 153   0.0000       0.232583         6.3289 
 154   0.0000       0.238951         6.5022 
 155   0.0000       0.239726         6.5233 
 156   0.0000       0.241451         6.5702 
 157   0.0000       0.247291         6.7291 
 158   0.0000       0.248488         6.7617 
 159   0.0000       0.254994         6.9388 
 160   0.0000       0.260394         7.0857 
 161   0.0000       0.262015         7.1298 
 162   0.0000       0.266118         7.2414 
 163   0.0000       0.269888         7.3440 
 164   0.0000       0.272629         7.4186 
 165   0.0000       0.273823         7.4511 
 166   0.0000       0.275835         7.5059 
 167   0.0000       0.278510         7.5786 
 168   0.0000       0.280541         7.6339 
 169   0.0000       0.282481         7.6867 
 170   0.0000       0.285407         7.7663 
 171   0.0000       0.287534         7.8242 
 172   0.0000       0.289086         7.8664 
 173   0.0000       0.290716         7.9108 
 174   0.0000       0.294346         8.0096 
 175   0.0000       0.295187         8.0324 
 176   0.0000       0.297308         8.0902 
 177   0.0000       0.301419         8.2020 
 178   0.0000       0.303671         8.2633 
 179   0.0000       0.306072         8.3286 
 180   0.0000       0.307012         8.3542 
 181   0.0000       0.311667         8.4809 
 182   0.0000       0.312526         8.5043 
 183   0.0000       0.314929         8.5697 
 184   0.0000       0.317981         8.6527 
 185   0.0000       0.319958         8.7065 
 186   0.0000       0.322321         8.7708 
 187   0.0000       0.324312         8.8250 
 188   0.0000       0.329933         8.9779 
 189   0.0000       0.333859         9.0848 
 190   0.0000       0.336734         9.1630 
 191   0.0000       0.339245         9.2313 
 192   0.0000       0.341604         9.2955 
 193   0.0000       0.344997         9.3879 
 194   0.0000       0.345955         9.4139 
 195   0.0000       0.347809         9.4644 
 196   0.0000       0.349023         9.4974 
 197   0.0000       0.353985         9.6324 
 198   0.0000       0.356155         9.6915 
 199   0.0000       0.359059         9.7705 
 200   0.0000       0.361914         9.8482 
 201   0.0000       0.364905         9.9296 
 202   0.0000       0.368798        10.0355 
 203   0.0000       0.372184        10.1276 
 204   0.0000       0.376053        10.2329 
 205   0.0000       0.379082        10.3154 
 206   0.0000       0.383084        10.4243 
 207   0.0000       0.385146        10.4803 
 208   0.0000       0.385729        10.4962 
 209   0.0000       0.397939        10.8285 
 210   0.0000       0.399209        10.8630 
 211   0.0000       0.403180        10.9711 
 212   0.0000       0.404495        11.0069 
 213   0.0000       0.406930        11.0731 
 214   0.0000       0.414135        11.2692 
 215   0.0000       0.422254        11.4901 
 216   0.0000       0.422658        11.5011 
 217   0.0000       0.424473        11.5505 
 218   0.0000       0.425693        11.5837 
 219   0.0000       0.428897        11.6709 
 220   0.0000       0.429707        11.6929 
 221   0.0000       0.437934        11.9168 
 222   0.0000       0.441714        12.0196 
 223   0.0000       0.442819        12.0497 
 224   0.0000       0.449684        12.2365 
 225   0.0000       0.452279        12.3071 
 226   0.0000       0.453729        12.3466 
 227   0.0000       0.458689        12.4816 
 228   0.0000       0.462707        12.5909 
 229   0.0000       0.463751        12.6193 
 230   0.0000       0.469038        12.7632 
 231   0.0000       0.472091        12.8462 
 232   0.0000       0.475184        12.9304 
 233   0.0000       0.478950        13.0329 
 234   0.0000       0.483696        13.1620 
 235   0.0000       0.487412        13.2632 
 236   0.0000       0.490832        13.3562 
 237   0.0000       0.497065        13.5258 
 238   0.0000       0.502041        13.6612 
 239   0.0000       0.506960        13.7951 
 240   0.0000       0.507878        13.8201 
 241   0.0000       0.510034        13.8787 
 242   0.0000       0.514249        13.9934 
 243   0.0000       0.516514        14.0551 
 244   0.0000       0.518535        14.1101 
 245   0.0000       0.523277        14.2391 
 246   0.0000       0.526820        14.3355 
 247   0.0000       0.528888        14.3918 
 248   0.0000       0.530417        14.4334 
 249   0.0000       0.535262        14.5652 
 250   0.0000       0.537433        14.6243 
 251   0.0000       0.540113        14.6972 
 252   0.0000       0.544207        14.8086 
 253   0.0000       0.544767        14.8239 
 254   0.0000       0.549327        14.9479 
 255   0.0000       0.551881        15.0174 
 256   0.0000       0.554350        15.0846 
 257   0.0000       0.556733        15.1495 
 258   0.0000       0.558822        15.2063 
 259   0.0000       0.561201        15.2711 
 260   0.0000       0.564786        15.3686 
 261   0.0000       0.565851        15.3976 
 262   0.0000       0.571669        15.5559 
 263   0.0000       0.572103        15.5677 
 264   0.0000       0.574105        15.6222 
 265   0.0000       0.575673        15.6648 
 266   0.0000       0.578237        15.7346 
 267   0.0000       0.582199        15.8425 
 268   0.0000       0.584498        15.9050 
 269   0.0000       0.587497        15.9866 
 270   0.0000       0.590116        16.0579 
 271   0.0000       0.591821        16.1043 
 272   0.0000       0.593063        16.1381 
 273   0.0000       0.596237        16.2244 
 274   0.0000       0.598093        16.2749 
 275   0.0000       0.600435        16.3387 
 276   0.0000       0.602332        16.3903 
 277   0.0000       0.603535        16.4230 
 278   0.0000       0.606433        16.5019 
 279   0.0000       0.607614        16.5340 
 280   0.0000       0.608623        16.5615 
 281   0.0000       0.611339        16.6354 
 282   0.0000       0.613064        16.6823 
 283   0.0000       0.615113        16.7381 
 284   0.0000       0.616515        16.7762 
 285   0.0000       0.620784        16.8924 
 286   0.0000       0.622039        16.9265 
 287   0.0000       0.627178        17.0664 
 288   0.0000       0.627625        17.0785 
 289   0.0000       0.630688        17.1619 
 290   0.0000       0.632779        17.2188 
 291   0.0000       0.634125        17.2554 
 292   0.0000       0.635346        17.2887 
 293   0.0000       0.638401        17.3718 
 294   0.0000       0.639905        17.4127 
 295   0.0000       0.642085        17.4720 
 296   0.0000       0.644184        17.5291 
 297   0.0000       0.648798        17.6547 
 298   0.0000       0.650479        17.7004 
 299   0.0000       0.653688        17.7878 
 300   0.0000       0.657492        17.8913 
 301   0.0000       0.659303        17.9406 
 302   0.0000       0.660818        17.9818 
 303   0.0000       0.662959        18.0400 
 304   0.0000       0.666888        18.1470 
 305   0.0000       0.668809        18.1992 
 306   0.0000       0.672069        18.2879 
 307   0.0000       0.674197        18.3458 
 308   0.0000       0.678676        18.4677 
 309   0.0000       0.679216        18.4824 
 310   0.0000       0.681988        18.5578 
 311   0.0000       0.689345        18.7580 
 312   0.0000       0.690033        18.7768 
 313   0.0000       0.691402        18.8140 
 314   0.0000       0.693987        18.8843 
 315   0.0000       0.697018        18.9668 
 316   0.0000       0.699713        19.0402 
 317   0.0000       0.702241        19.1090 
 318   0.0000       0.703756        19.1502 
 319   0.0000       0.706441        19.2232 
 320   0.0000       0.709735        19.3129 
 321   0.0000       0.712814        19.3967 
 322   0.0000       0.715374        19.4663 
 323   0.0000       0.716059        19.4850 
 324   0.0000       0.717830        19.5331 
 325   0.0000       0.721110        19.6224 
 326   0.0000       0.722976        19.6732 
 327   0.0000       0.725068        19.7301 
 328   0.0000       0.728746        19.8302 
 329   0.0000       0.729380        19.8475 
 330   0.0000       0.732703        19.9379 
 331   0.0000       0.736845        20.0506 
 332   0.0000       0.740673        20.1547 
 333   0.0000       0.743820        20.2404 
 334   0.0000       0.745588        20.2885 
 335   0.0000       0.750017        20.4090 
 336   0.0000       0.751873        20.4595 
 337   0.0000       0.754810        20.5394 
 338   0.0000       0.758833        20.6489 
 339   0.0000       0.762034        20.7360 
 340   0.0000       0.764286        20.7973 
 341   0.0000       0.769400        20.9364 
 342   0.0000       0.771933        21.0054 
 343   0.0000       0.774786        21.0830 
 344   0.0000       0.777022        21.1439 
 345   0.0000       0.781687        21.2708 
 346   0.0000       0.788165        21.4471 
 347   0.0000       0.790731        21.5169 
 348   0.0000       0.793185        21.5837 
 349   0.0000       0.801307        21.8047 
 350   0.0000       0.803335        21.8599 
 351   0.0000       0.808334        21.9959 
 352   0.0000       0.809472        22.0268 
 353   0.0000       0.821701        22.3596 
 354   0.0000       0.822553        22.3828 
 355   0.0000       0.825996        22.4765 
 356   0.0000       0.830568        22.6009 
 357   0.0000       0.832974        22.6664 
 358   0.0000       0.835481        22.7346 
 359   0.0000       0.843488        22.9525 
 360   0.0000       0.849872        23.1262 
 361   0.0000       0.852804        23.2060 
 362   0.0000       0.859205        23.3802 
 363   0.0000       0.865903        23.5624 
 364   0.0000       0.870055        23.6754 
 365   0.0000       0.873651        23.7732 
 366   0.0000       0.875027        23.8107 
 367   0.0000       0.879875        23.9426 
 368   0.0000       0.884661        24.0728 
 369   0.0000       0.889423        24.2024 
 370   0.0000       0.893689        24.3185 
 371   0.0000       0.900185        24.4953 
 372   0.0000       0.904623        24.6161 
 373   0.0000       0.907394        24.6915 
 374   0.0000       0.909659        24.7531 
 375   0.0000       0.918298        24.9882 
 376   0.0000       0.926168        25.2023 
 377   0.0000       0.930598        25.3229 
 378   0.0000       0.937416        25.5084 
 379   0.0000       0.943284        25.6681 
 380   0.0000       0.949301        25.8318 
 381   0.0000       0.956321        26.0228 
 382   0.0000       0.960180        26.1278 
 383   0.0000       0.965639        26.2764 
 384   0.0000       0.969322        26.3766 
 385   0.0000       0.978993        26.6397 
 386   0.0000       0.987923        26.8828 
 387   0.0000       0.990870        26.9629 
 388   0.0000       0.994093        27.0506 
 389   0.0000       1.007061        27.4035 
 390   0.0000       1.010554        27.4986 
 391   0.0000       1.015410        27.6307 
 392   0.0000       1.029569        28.0160 
 393   0.0000       1.045924        28.4610 
 394   0.0000       1.048746        28.5378 
 395   0.0000       1.050770        28.5929 
 396   0.0000       1.056343        28.7446 
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 879   0.0000       3.286000        89.4166 
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 998   0.0000       3.746770       101.9548 
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 1007   0.0000       3.791604       103.1748 
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 1028   0.0000       3.873286       105.3975 
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 1047   0.0000       3.979099       108.2768 
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 1064   0.0000       4.089665       111.2854 
 1065   0.0000       4.096811       111.4799 
 1066   0.0000       4.100504       111.5804 
 1067   0.0000       4.114220       111.9536 
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 1069   0.0000       4.137796       112.5952 
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 1073   0.0000       4.150912       112.9521 
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 1077   0.0000       4.179113       113.7194 
 1078   0.0000       4.187708       113.9533 
 1079   0.0000       4.190320       114.0244 
 1080   0.0000       4.197197       114.2115 
 1081   0.0000       4.198931       114.2587 
 1082   0.0000       4.201696       114.3340 
 1083   0.0000       4.205496       114.4374 
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 1088   0.0000       4.231188       115.1365 
 1089   0.0000       4.232788       115.1800 
 1090   0.0000       4.236280       115.2750 
 1091   0.0000       4.239682       115.3676 
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 1106   0.0000       4.311132       117.3119 
 1107   0.0000       4.319539       117.5406 
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 1126   0.0000       4.410183       120.0072 
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 1128   0.0000       4.414915       120.1359 
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 1139   0.0000       4.488817       122.1469 
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 1147   0.0000       4.539306       123.5208 
 1148   0.0000       4.544659       123.6664 
 1149   0.0000       4.558259       124.0365 
 1150   0.0000       4.567870       124.2981 
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 1157   0.0000       4.610397       125.4553 
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 1160   0.0000       4.621232       125.7501 
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 1167   0.0000       4.660899       126.8295 
 1168   0.0000       4.663030       126.8875 
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 1187   0.0000       4.800816       130.6368 
 1188   0.0000       4.806058       130.7795 
 1189   0.0000       4.821867       131.2097 
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 1195   0.0000       4.874070       132.6302 
 1196   0.0000       4.890766       133.0845 
 1197   0.0000       4.900761       133.3565 
 1198   0.0000       4.902927       133.4154 
 1199   0.0000       4.905585       133.4878 
 1200   0.0000       4.906829       133.5216 
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 1205   0.0000       4.949978       134.6958 
 1206   0.0000       4.962142       135.0267 
 1207   0.0000       4.982478       135.5801 
 1208   0.0000       5.031033       136.9014 
 1209   0.0000       5.040981       137.1721 
 1210   0.0000       5.070998       137.9889 
 1211   0.0000       5.078183       138.1844 
 1212   0.0000       5.092022       138.5610 
 1213   0.0000       5.100343       138.7874 
 1214   0.0000       5.103316       138.8683 
 1215   0.0000       5.123939       139.4295 
 1216   0.0000       5.141359       139.9035 
 1217   0.0000       5.150377       140.1489 
 1218   0.0000       5.157501       140.3427 
 1219   0.0000       5.189314       141.2084 
 1220   0.0000       5.194863       141.3594 
 1221   0.0000       5.207586       141.7056 
 1222   0.0000       5.215226       141.9135 
 1223   0.0000       5.218950       142.0149 
 1224   0.0000       5.222594       142.1140 
 1225   0.0000       5.230768       142.3364 
 1226   0.0000       5.239652       142.5782 
 1227   0.0000       5.246681       142.7695 
 1228   0.0000       5.250028       142.8605 
 1229   0.0000       5.261062       143.1608 
 1230   0.0000       5.267431       143.3341 
 1231   0.0000       5.274454       143.5252 
 1232   0.0000       5.281320       143.7120 
 1233   0.0000       5.288268       143.9011 
 1234   0.0000       5.295894       144.1086 
 1235   0.0000       5.301446       144.2597 
 1236   0.0000       5.308336       144.4472 
 1237   0.0000       5.314172       144.6060 
 1238   0.0000       5.320453       144.7769 
 1239   0.0000       5.327075       144.9571 
 1240   0.0000       5.333878       145.1422 
 1241   0.0000       5.350570       145.5964 
 1242   0.0000       5.367648       146.0611 
 1243   0.0000       5.369969       146.1243 
 1244   0.0000       5.384793       146.5277 
 1245   0.0000       5.398589       146.9031 
 1246   0.0000       5.404346       147.0597 
 1247   0.0000       5.410287       147.2214 
 1248   0.0000       5.414172       147.3271 
 1249   0.0000       5.417380       147.4144 
 1250   0.0000       5.425527       147.6361 
 1251   0.0000       5.434830       147.8892 
 1252   0.0000       5.440387       148.0405 
 1253   0.0000       5.447675       148.2388 
 1254   0.0000       5.455790       148.4596 
 1255   0.0000       5.462745       148.6488 
 1256   0.0000       5.478143       149.0679 
 1257   0.0000       5.482540       149.1875 
 1258   0.0000       5.513895       150.0407 
 1259   0.0000       5.518827       150.1749 
 1260   0.0000      23.304941       634.1597 
 1261   0.0000      23.308600       634.2593 
 1262   0.0000      23.339239       635.0930 
 1263   0.0000      23.394037       636.5841 
 1264   0.0000      23.468196       638.6021 
 1265   0.0000      23.544481       640.6779 
 1266   0.0000      23.558811       641.0678 
 1267   0.0000      23.572164       641.4312 
 1268   0.0000      23.598467       642.1469 
 1269   0.0000      23.615631       642.6140 
 1270   0.0000      23.628915       642.9755 
 1271   0.0000      23.644401       643.3969 
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 1273   0.0000      23.661282       643.8562 
 1274   0.0000      23.669005       644.0664 
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 1276   0.0000      23.687474       644.5689 
 1277   0.0000      23.689939       644.6360 
 1278   0.0000      23.696975       644.8275 
 1279   0.0000      23.718461       645.4121 
 1280   0.0000      23.735753       645.8827 
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 1283   0.0000      23.770173       646.8193 
 1284   0.0000      23.778532       647.0468 
 1285   0.0000      23.784309       647.2040 
 1286   0.0000      23.792918       647.4382 
 1287   0.0000      23.834519       648.5702 
 1288   0.0000      23.847732       648.9298 
 1289   0.0000      23.888653       650.0433 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.157165
   1 C :   -0.143794
   2 C :   -0.076255
   3 C :   -0.197622
   4 C :   -0.123893
   5 H :    0.083504
   6 H :    0.085753
   7 H :    0.013089
   8 H :    0.058614
   9 H :    0.005697
  10 H :    0.070175
  11 H :    0.090858
  12 H :    0.087989
  13 H :    0.095431
  14 H :    0.079329
  15 C :   -0.121781
  16 C :   -0.139243
  17 C :   -0.214219
  18 C :   -0.151952
  19 C :   -0.159275
  20 H :    0.093848
  21 H :    0.032197
  22 H :    0.070240
  23 H :    0.080787
  24 H :    0.084467
  25 H :    0.095404
  26 H :    0.079076
  27 H :    0.097941
  28 H :    0.067351
  29 H :    0.081553
  30 C :   -0.200142
  31 C :   -0.214981
  32 C :   -0.113563
  33 C :   -0.121115
  34 C :   -0.097394
  35 H :    0.080043
  36 H :    0.095584
  37 H :    0.090413
  38 H :    0.083324
  39 H :    0.081861
  40 H :    0.055096
  41 H :    0.087013
  42 H :    0.048136
  43 H :    0.083604
  44 H :    0.054330
  45 C :   -0.160944
  46 C :   -0.127765
  47 C :   -0.162668
  48 C :   -0.168852
  49 C :   -0.162188
  50 H :    0.078407
  51 H :    0.089886
  52 H :    0.077416
  53 H :    0.028954
  54 H :    0.085525
  55 H :    0.078887
  56 H :    0.085178
  57 H :    0.084614
  58 H :    0.086218
  59 H :    0.089938
  60 C :   -0.151247
  61 C :   -0.181107
  62 C :   -0.141376
  63 C :   -0.153221
  64 C :   -0.186170
  65 H :    0.099609
  66 H :    0.074407
  67 H :    0.093143
  68 H :    0.064949
  69 H :    0.059024
  70 H :    0.088085
  71 H :    0.076858
  72 H :    0.096667
  73 H :    0.088196
  74 H :    0.080904
  75 C :   -0.202328
  76 C :   -0.192904
  77 C :   -0.094148
  78 C :   -0.213503
  79 C :   -0.079798
  80 H :    0.090247
  81 H :    0.076128
  82 H :    0.089557
  83 H :    0.081382
  84 H :    0.080591
  85 H :    0.081822
  86 H :    0.088924
  87 H :    0.082436
  88 H :    0.077383
  89 H :    0.042566
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.244454
   1 C :   -0.238146
   2 C :   -0.270762
   3 C :   -0.234334
   4 C :   -0.246426
   5 H :    0.119848
   6 H :    0.125459
   7 H :    0.136925
   8 H :    0.124050
   9 H :    0.123002
  10 H :    0.127293
  11 H :    0.122791
  12 H :    0.120943
  13 H :    0.128848
  14 H :    0.122504
  15 C :   -0.243493
  16 C :   -0.246927
  17 C :   -0.266595
  18 C :   -0.231604
  19 C :   -0.233663
  20 H :    0.119206
  21 H :    0.130365
  22 H :    0.122123
  23 H :    0.120852
  24 H :    0.130000
  25 H :    0.122809
  26 H :    0.126069
  27 H :    0.121747
  28 H :    0.117470
  29 H :    0.112758
  30 C :   -0.229251
  31 C :   -0.245949
  32 C :   -0.263316
  33 C :   -0.247208
  34 C :   -0.240152
  35 H :    0.122782
  36 H :    0.110887
  37 H :    0.123327
  38 H :    0.116468
  39 H :    0.125896
  40 H :    0.121470
  41 H :    0.126086
  42 H :    0.127231
  43 H :    0.117314
  44 H :    0.119371
  45 C :   -0.253063
  46 C :   -0.244682
  47 C :   -0.233019
  48 C :   -0.245233
  49 C :   -0.244532
  50 H :    0.131826
  51 H :    0.125599
  52 H :    0.121273
  53 H :    0.115586
  54 H :    0.130272
  55 H :    0.107998
  56 H :    0.115945
  57 H :    0.126538
  58 H :    0.122483
  59 H :    0.121528
  60 C :   -0.234022
  61 C :   -0.258356
  62 C :   -0.241908
  63 C :   -0.234323
  64 C :   -0.235348
  65 H :    0.117188
  66 H :    0.123944
  67 H :    0.122049
  68 H :    0.124347
  69 H :    0.121846
  70 H :    0.113314
  71 H :    0.127591
  72 H :    0.113877
  73 H :    0.118846
  74 H :    0.117648
  75 C :   -0.238446
  76 C :   -0.230439
  77 C :   -0.234322
  78 C :   -0.251008
  79 C :   -0.237936
  80 H :    0.110589
  81 H :    0.119120
  82 H :    0.109253
  83 H :    0.118975
  84 H :    0.123218
  85 H :    0.122002
  86 H :    0.126709
  87 H :    0.124241
  88 H :    0.118704
  89 H :    0.120515

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.754079  s :     2.754079
      pz      :     1.007293  p :     3.033877
      px      :     1.003153
      py      :     1.023431
      dz2     :     0.085499  d :     0.411806
      dxz     :     0.084979
      dyz     :     0.095521
      dx2y2   :     0.110553
      dxy     :     0.035254
      f0      :     0.008889  f :     0.044692
      f+1     :     0.005805
      f-1     :     0.005432
      f+2     :     0.007304
      f-2     :     0.008491
      f+3     :     0.004203
      f-3     :     0.004568
  1 C s       :     2.771910  s :     2.771910
      pz      :     0.992989  p :     3.013915
      px      :     1.013622
      py      :     1.007305
      dz2     :     0.067520  d :     0.408900
      dxz     :     0.095646
      dyz     :     0.088442
      dx2y2   :     0.086358
      dxy     :     0.070933
      f0      :     0.006523  f :     0.043421
      f+1     :     0.008036
      f-1     :     0.005233
      f+2     :     0.004546
      f-2     :     0.006618
      f+3     :     0.007866
      f-3     :     0.004598
  2 C s       :     2.755376  s :     2.755376
      pz      :     1.014339  p :     3.020287
      px      :     1.002077
      py      :     1.003871
      dz2     :     0.091451  d :     0.447619
      dxz     :     0.099093
      dyz     :     0.099255
      dx2y2   :     0.054015
      dxy     :     0.103805
      f0      :     0.006979  f :     0.047481
      f+1     :     0.010612
      f-1     :     0.004778
      f+2     :     0.009143
      f-2     :     0.005303
      f+3     :     0.006264
      f-3     :     0.004401
  3 C s       :     2.767960  s :     2.767960
      pz      :     1.019389  p :     3.019955
      px      :     0.989576
      py      :     1.010990
      dz2     :     0.089325  d :     0.403138
      dxz     :     0.103936
      dyz     :     0.057797
      dx2y2   :     0.086284
      dxy     :     0.065797
      f0      :     0.007340  f :     0.043281
      f+1     :     0.007871
      f-1     :     0.006931
      f+2     :     0.004171
      f-2     :     0.006670
      f+3     :     0.003989
      f-3     :     0.006309
  4 C s       :     2.754965  s :     2.754965
      pz      :     1.002722  p :     3.015008
      px      :     0.994409
      py      :     1.017876
      dz2     :     0.119181  d :     0.432202
      dxz     :     0.070692
      dyz     :     0.049256
      dx2y2   :     0.090977
      dxy     :     0.102097
      f0      :     0.005239  f :     0.044252
      f+1     :     0.004616
      f-1     :     0.007333
      f+2     :     0.008489
      f-2     :     0.005180
      f+3     :     0.007853
      f-3     :     0.005542
  5 H s       :     0.819113  s :     0.819113
      pz      :     0.017669  p :     0.061040
      px      :     0.013640
      py      :     0.029731
  6 H s       :     0.813828  s :     0.813828
      pz      :     0.016804  p :     0.060713
      px      :     0.031497
      py      :     0.012412
  7 H s       :     0.811137  s :     0.811137
      pz      :     0.021929  p :     0.051938
      px      :     0.011599
      py      :     0.018410
  8 H s       :     0.815199  s :     0.815199
      pz      :     0.014425  p :     0.060751
      px      :     0.015383
      py      :     0.030942
  9 H s       :     0.820304  s :     0.820304
      pz      :     0.020721  p :     0.056693
      px      :     0.013651
      py      :     0.022321
 10 H s       :     0.815625  s :     0.815625
      pz      :     0.011754  p :     0.057082
      px      :     0.022502
      py      :     0.022826
 11 H s       :     0.820545  s :     0.820545
      pz      :     0.011923  p :     0.056664
      px      :     0.012430
      py      :     0.032310
 12 H s       :     0.824139  s :     0.824139
      pz      :     0.020200  p :     0.054918
      px      :     0.019416
      py      :     0.015303
 13 H s       :     0.811572  s :     0.811572
      pz      :     0.013481  p :     0.059580
      px      :     0.017612
      py      :     0.028488
 14 H s       :     0.818775  s :     0.818775
      pz      :     0.031693  p :     0.058721
      px      :     0.013159
      py      :     0.013870
 15 C s       :     2.767389  s :     2.767389
      pz      :     1.012620  p :     3.019297
      px      :     0.992355
      py      :     1.014322
      dz2     :     0.091241  d :     0.412463
      dxz     :     0.085748
      dyz     :     0.089229
      dx2y2   :     0.081738
      dxy     :     0.064506
      f0      :     0.009102  f :     0.044344
      f+1     :     0.006628
      f-1     :     0.004751
      f+2     :     0.007509
      f-2     :     0.007652
      f+3     :     0.003020
      f-3     :     0.005682
 16 C s       :     2.758499  s :     2.758499
      pz      :     0.993298  p :     3.021066
      px      :     1.008332
      py      :     1.019436
      dz2     :     0.093383  d :     0.423328
      dxz     :     0.107347
      dyz     :     0.058035
      dx2y2   :     0.096131
      dxy     :     0.068432
      f0      :     0.006557  f :     0.044033
      f+1     :     0.007020
      f-1     :     0.005914
      f+2     :     0.003702
      f-2     :     0.007916
      f+3     :     0.007102
      f-3     :     0.005822
 17 C s       :     2.757544  s :     2.757544
      pz      :     1.002431  p :     3.035188
      px      :     1.002540
      py      :     1.030217
      dz2     :     0.105977  d :     0.429122
      dxz     :     0.076928
      dyz     :     0.091718
      dx2y2   :     0.069418
      dxy     :     0.085081
      f0      :     0.006917  f :     0.044741
      f+1     :     0.009473
      f-1     :     0.005984
      f+2     :     0.006647
      f-2     :     0.004643
      f+3     :     0.005181
      f-3     :     0.005896
 18 C s       :     2.775738  s :     2.775738
      pz      :     1.015604  p :     3.023106
      px      :     0.992348
      py      :     1.015153
      dz2     :     0.084465  d :     0.392770
      dxz     :     0.114666
      dyz     :     0.056674
      dx2y2   :     0.097821
      dxy     :     0.039144
      f0      :     0.006786  f :     0.039990
      f+1     :     0.006661
      f-1     :     0.006638
      f+2     :     0.004295
      f-2     :     0.006341
      f+3     :     0.003502
      f-3     :     0.005767
 19 C s       :     2.762004  s :     2.762004
      pz      :     1.015067  p :     3.026923
      px      :     0.991403
      py      :     1.020454
      dz2     :     0.091993  d :     0.402707
      dxz     :     0.068547
      dyz     :     0.072743
      dx2y2   :     0.072050
      dxy     :     0.097375
      f0      :     0.004287  f :     0.042029
      f+1     :     0.005826
      f-1     :     0.007744
      f+2     :     0.008213
      f-2     :     0.004503
      f+3     :     0.007685
      f-3     :     0.003772
 20 H s       :     0.820698  s :     0.820698
      pz      :     0.016308  p :     0.060096
      px      :     0.013681
      py      :     0.030107
 21 H s       :     0.819380  s :     0.819380
      pz      :     0.011378  p :     0.050255
      px      :     0.024605
      py      :     0.014272
 22 H s       :     0.822140  s :     0.822140
      pz      :     0.026665  p :     0.055737
      px      :     0.014150
      py      :     0.014922
 23 H s       :     0.815738  s :     0.815738
      pz      :     0.015093  p :     0.063410
      px      :     0.014785
      py      :     0.033531
 24 H s       :     0.814015  s :     0.814015
      pz      :     0.025102  p :     0.055985
      px      :     0.012662
      py      :     0.018222
 25 H s       :     0.817427  s :     0.817427
      pz      :     0.013200  p :     0.059763
      px      :     0.027535
      py      :     0.019029
 26 H s       :     0.817265  s :     0.817265
      pz      :     0.011214  p :     0.056666
      px      :     0.012375
      py      :     0.033078
 27 H s       :     0.821287  s :     0.821287
      pz      :     0.019922  p :     0.056966
      px      :     0.023912
      py      :     0.013132
 28 H s       :     0.822146  s :     0.822146
      pz      :     0.013990  p :     0.060385
      px      :     0.020473
      py      :     0.025921
 29 H s       :     0.821269  s :     0.821269
      pz      :     0.030514  p :     0.065973
      px      :     0.015082
      py      :     0.020377
 30 C s       :     2.777120  s :     2.777120
      pz      :     1.030747  p :     3.026224
      px      :     0.995960
      py      :     0.999516
      dz2     :     0.055154  d :     0.387174
      dxz     :     0.090056
      dyz     :     0.054769
      dx2y2   :     0.098000
      dxy     :     0.089195
      f0      :     0.003861  f :     0.038732
      f+1     :     0.004039
      f-1     :     0.003346
      f+2     :     0.005748
      f-2     :     0.005062
      f+3     :     0.006695
      f-3     :     0.009980
 31 C s       :     2.778405  s :     2.778405
      pz      :     1.016287  p :     3.036751
      px      :     1.012798
      py      :     1.007666
      dz2     :     0.058722  d :     0.390483
      dxz     :     0.064323
      dyz     :     0.081202
      dx2y2   :     0.084446
      dxy     :     0.101791
      f0      :     0.005296  f :     0.040310
      f+1     :     0.003516
      f-1     :     0.003838
      f+2     :     0.003661
      f-2     :     0.005725
      f+3     :     0.009756
      f-3     :     0.008519
 32 C s       :     2.757253  s :     2.757253
      pz      :     1.012477  p :     3.029955
      px      :     1.000216
      py      :     1.017262
      dz2     :     0.054489  d :     0.430401
      dxz     :     0.078953
      dyz     :     0.085807
      dx2y2   :     0.099555
      dxy     :     0.111597
      f0      :     0.005478  f :     0.045707
      f+1     :     0.004036
      f-1     :     0.004300
      f+2     :     0.005918
      f-2     :     0.005889
      f+3     :     0.012311
      f-3     :     0.007774
 33 C s       :     2.762780  s :     2.762780
      pz      :     1.010061  p :     3.026033
      px      :     0.997598
      py      :     1.018375
      dz2     :     0.047301  d :     0.413746
      dxz     :     0.094144
      dyz     :     0.070570
      dx2y2   :     0.102517
      dxy     :     0.099214
      f0      :     0.004762  f :     0.044648
      f+1     :     0.005048
      f-1     :     0.004360
      f+2     :     0.006400
      f-2     :     0.003761
      f+3     :     0.011959
      f-3     :     0.008357
 34 C s       :     2.770906  s :     2.770906
      pz      :     1.022575  p :     3.030687
      px      :     1.005327
      py      :     1.002785
      dz2     :     0.048794  d :     0.397815
      dxz     :     0.059894
      dyz     :     0.094406
      dx2y2   :     0.100780
      dxy     :     0.093942
      f0      :     0.003506  f :     0.040743
      f+1     :     0.003551
      f-1     :     0.004658
      f+2     :     0.006180
      f-2     :     0.005106
      f+3     :     0.007858
      f-3     :     0.009884
 35 H s       :     0.820539  s :     0.820539
      pz      :     0.021544  p :     0.056679
      px      :     0.023161
      py      :     0.011974
 36 H s       :     0.824545  s :     0.824545
      pz      :     0.032095  p :     0.064568
      px      :     0.018890
      py      :     0.013583
 37 H s       :     0.818440  s :     0.818440
      pz      :     0.023205  p :     0.058232
      px      :     0.014922
      py      :     0.020105
 38 H s       :     0.823625  s :     0.823625
      pz      :     0.032038  p :     0.059908
      px      :     0.012852
      py      :     0.015017
 39 H s       :     0.816645  s :     0.816645
      pz      :     0.028764  p :     0.057459
      px      :     0.014627
      py      :     0.014068
 40 H s       :     0.817745  s :     0.817745
      pz      :     0.024280  p :     0.060785
      px      :     0.020608
      py      :     0.015897
 41 H s       :     0.813989  s :     0.813989
      pz      :     0.028481  p :     0.059925
      px      :     0.015564
      py      :     0.015879
 42 H s       :     0.816839  s :     0.816839
      pz      :     0.024263  p :     0.055930
      px      :     0.019034
      py      :     0.012633
 43 H s       :     0.819752  s :     0.819752
      pz      :     0.024899  p :     0.062934
      px      :     0.014627
      py      :     0.023408
 44 H s       :     0.825540  s :     0.825540
      pz      :     0.028715  p :     0.055088
      px      :     0.011098
      py      :     0.015275
 45 C s       :     2.758897  s :     2.758897
      pz      :     1.014884  p :     3.028037
      px      :     0.999738
      py      :     1.013416
      dz2     :     0.096971  d :     0.420370
      dxz     :     0.100272
      dyz     :     0.082101
      dx2y2   :     0.084329
      dxy     :     0.056696
      f0      :     0.011039  f :     0.045760
      f+1     :     0.006212
      f-1     :     0.004887
      f+2     :     0.006749
      f-2     :     0.009225
      f+3     :     0.002679
      f-3     :     0.004968
 46 C s       :     2.766207  s :     2.766207
      pz      :     1.020688  p :     3.026034
      px      :     0.989781
      py      :     1.015565
      dz2     :     0.085896  d :     0.409407
      dxz     :     0.072649
      dyz     :     0.085863
      dx2y2   :     0.071292
      dxy     :     0.093707
      f0      :     0.006161  f :     0.043033
      f+1     :     0.006304
      f-1     :     0.006613
      f+2     :     0.008924
      f-2     :     0.004411
      f+3     :     0.006919
      f-3     :     0.003701
 47 C s       :     2.775255  s :     2.775255
      pz      :     1.011198  p :     3.021080
      px      :     0.984584
      py      :     1.025298
      dz2     :     0.082672  d :     0.395909
      dxz     :     0.108178
      dyz     :     0.070772
      dx2y2   :     0.081899
      dxy     :     0.052388
      f0      :     0.007327  f :     0.040775
      f+1     :     0.006942
      f-1     :     0.006518
      f+2     :     0.003761
      f-2     :     0.006604
      f+3     :     0.003480
      f-3     :     0.006143
 48 C s       :     2.768309  s :     2.768309
      pz      :     1.015500  p :     3.027649
      px      :     1.003677
      py      :     1.008472
      dz2     :     0.092666  d :     0.406078
      dxz     :     0.079547
      dyz     :     0.082416
      dx2y2   :     0.058621
      dxy     :     0.092828
      f0      :     0.006977  f :     0.043198
      f+1     :     0.010668
      f-1     :     0.005384
      f+2     :     0.006915
      f-2     :     0.003737
      f+3     :     0.004610
      f-3     :     0.004906
 49 C s       :     2.759961  s :     2.759961
      pz      :     0.992844  p :     3.026402
      px      :     1.006879
      py      :     1.026679
      dz2     :     0.080981  d :     0.416162
      dxz     :     0.098354
      dyz     :     0.087445
      dx2y2   :     0.076434
      dxy     :     0.072949
      f0      :     0.005578  f :     0.042006
      f+1     :     0.009035
      f-1     :     0.004663
      f+2     :     0.004510
      f-2     :     0.006626
      f+3     :     0.007653
      f-3     :     0.003941
 50 H s       :     0.811666  s :     0.811666
      pz      :     0.014251  p :     0.056508
      px      :     0.026221
      py      :     0.016036
 51 H s       :     0.817083  s :     0.817083
      pz      :     0.014948  p :     0.057319
      px      :     0.012683
      py      :     0.029688
 52 H s       :     0.818087  s :     0.818087
      pz      :     0.025188  p :     0.060640
      px      :     0.013374
      py      :     0.022079
 53 H s       :     0.824523  s :     0.824523
      pz      :     0.013599  p :     0.059891
      px      :     0.018860
      py      :     0.027432
 54 H s       :     0.822425  s :     0.822425
      pz      :     0.016011  p :     0.047303
      px      :     0.017102
      py      :     0.014191
 55 H s       :     0.821871  s :     0.821871
      pz      :     0.016701  p :     0.070131
      px      :     0.017044
      py      :     0.036386
 56 H s       :     0.821486  s :     0.821486
      pz      :     0.013728  p :     0.062569
      px      :     0.026482
      py      :     0.022359
 57 H s       :     0.821324  s :     0.821324
      pz      :     0.014227  p :     0.052138
      px      :     0.011397
      py      :     0.026515
 58 H s       :     0.818278  s :     0.818278
      pz      :     0.017511  p :     0.059239
      px      :     0.014893
      py      :     0.026835
 59 H s       :     0.816062  s :     0.816062
      pz      :     0.027586  p :     0.062410
      px      :     0.014627
      py      :     0.020198
 60 C s       :     2.785353  s :     2.785353
      pz      :     1.022800  p :     3.029063
      px      :     0.996416
      py      :     1.009847
      dz2     :     0.068853  d :     0.381310
      dxz     :     0.060651
      dyz     :     0.072183
      dx2y2   :     0.090007
      dxy     :     0.089616
      f0      :     0.004027  f :     0.038297
      f+1     :     0.003195
      f-1     :     0.002831
      f+2     :     0.006574
      f-2     :     0.007824
      f+3     :     0.006209
      f-3     :     0.007637
 61 C s       :     2.771402  s :     2.771402
      pz      :     1.016471  p :     3.031085
      px      :     0.999357
      py      :     1.015257
      dz2     :     0.039238  d :     0.413812
      dxz     :     0.110894
      dyz     :     0.069683
      dx2y2   :     0.096468
      dxy     :     0.097529
      f0      :     0.003210  f :     0.042057
      f+1     :     0.004545
      f-1     :     0.006217
      f+2     :     0.004884
      f-2     :     0.005445
      f+3     :     0.006978
      f-3     :     0.010777
 62 C s       :     2.776205  s :     2.776205
      pz      :     1.022078  p :     3.032419
      px      :     0.999733
      py      :     1.010608
      dz2     :     0.039187  d :     0.393820
      dxz     :     0.068528
      dyz     :     0.102379
      dx2y2   :     0.086194
      dxy     :     0.097533
      f0      :     0.002727  f :     0.039464
      f+1     :     0.006337
      f-1     :     0.004363
      f+2     :     0.003566
      f-2     :     0.005565
      f+3     :     0.008631
      f-3     :     0.008275
 63 C s       :     2.788464  s :     2.788464
      pz      :     1.013821  p :     3.026316
      px      :     1.000613
      py      :     1.011883
      dz2     :     0.102345  d :     0.382034
      dxz     :     0.034204
      dyz     :     0.056083
      dx2y2   :     0.087338
      dxy     :     0.102064
      f0      :     0.005121  f :     0.037509
      f+1     :     0.002534
      f-1     :     0.004367
      f+2     :     0.005970
      f-2     :     0.005832
      f+3     :     0.006928
      f-3     :     0.006758
 64 C s       :     2.793000  s :     2.793000
      pz      :     1.023129  p :     3.026277
      px      :     0.993892
      py      :     1.009256
      dz2     :     0.044085  d :     0.378971
      dxz     :     0.089815
      dyz     :     0.077378
      dx2y2   :     0.093919
      dxy     :     0.073775
      f0      :     0.002896  f :     0.037101
      f+1     :     0.005537
      f-1     :     0.005696
      f+2     :     0.005013
      f-2     :     0.003171
      f+3     :     0.008048
      f-3     :     0.006740
 65 H s       :     0.824218  s :     0.824218
      pz      :     0.032644  p :     0.058594
      px      :     0.011633
      py      :     0.014317
 66 H s       :     0.817983  s :     0.817983
      pz      :     0.019417  p :     0.058073
      px      :     0.015336
      py      :     0.023319
 67 H s       :     0.819838  s :     0.819838
      pz      :     0.023316  p :     0.058113
      px      :     0.022903
      py      :     0.011895
 68 H s       :     0.819912  s :     0.819912
      pz      :     0.025297  p :     0.055740
      px      :     0.016931
      py      :     0.013513
 69 H s       :     0.822463  s :     0.822463
      pz      :     0.024446  p :     0.055691
      px      :     0.015437
      py      :     0.015809
 70 H s       :     0.822904  s :     0.822904
      pz      :     0.026107  p :     0.063782
      px      :     0.014396
      py      :     0.023279
 71 H s       :     0.819627  s :     0.819627
      pz      :     0.030870  p :     0.052781
      px      :     0.010704
      py      :     0.011207
 72 H s       :     0.824087  s :     0.824087
      pz      :     0.014395  p :     0.062036
      px      :     0.030197
      py      :     0.017445
 73 H s       :     0.823652  s :     0.823652
      pz      :     0.020762  p :     0.057503
      px      :     0.013201
      py      :     0.023539
 74 H s       :     0.825919  s :     0.825919
      pz      :     0.024784  p :     0.056432
      px      :     0.020181
      py      :     0.011468
 75 C s       :     2.774077  s :     2.774077
      pz      :     1.037219  p :     3.031636
      px      :     0.998240
      py      :     0.996177
      dz2     :     0.048125  d :     0.393932
      dxz     :     0.070087
      dyz     :     0.079412
      dx2y2   :     0.096257
      dxy     :     0.100051
      f0      :     0.004230  f :     0.038801
      f+1     :     0.003340
      f-1     :     0.003497
      f+2     :     0.005670
      f-2     :     0.005941
      f+3     :     0.007326
      f-3     :     0.008798
 76 C s       :     2.775803  s :     2.775803
      pz      :     1.048290  p :     3.038485
      px      :     0.986439
      py      :     1.003756
      dz2     :     0.032708  d :     0.378700
      dxz     :     0.106695
      dyz     :     0.060294
      dx2y2   :     0.088150
      dxy     :     0.090852
      f0      :     0.002816  f :     0.037452
      f+1     :     0.004264
      f-1     :     0.004045
      f+2     :     0.005217
      f-2     :     0.005108
      f+3     :     0.009351
      f-3     :     0.006650
 77 C s       :     2.772376  s :     2.772376
      pz      :     1.019834  p :     3.024797
      px      :     0.999767
      py      :     1.005197
      dz2     :     0.051383  d :     0.396792
      dxz     :     0.056701
      dyz     :     0.093058
      dx2y2   :     0.103777
      dxy     :     0.091872
      f0      :     0.004759  f :     0.040358
      f+1     :     0.003344
      f-1     :     0.004298
      f+2     :     0.006071
      f-2     :     0.005071
      f+3     :     0.009573
      f-3     :     0.007241
 78 C s       :     2.776532  s :     2.776532
      pz      :     1.013375  p :     3.027779
      px      :     1.002509
      py      :     1.011895
      dz2     :     0.048331  d :     0.405138
      dxz     :     0.097281
      dyz     :     0.063727
      dx2y2   :     0.093129
      dxy     :     0.102669
      f0      :     0.003688  f :     0.041559
      f+1     :     0.003936
      f-1     :     0.004986
      f+2     :     0.004189
      f-2     :     0.006641
      f+3     :     0.008511
      f-3     :     0.009609
 79 C s       :     2.775600  s :     2.775600
      pz      :     1.022943  p :     3.031859
      px      :     1.005748
      py      :     1.003168
      dz2     :     0.057150  d :     0.390294
      dxz     :     0.067080
      dyz     :     0.083868
      dx2y2   :     0.099144
      dxy     :     0.083052
      f0      :     0.004550  f :     0.040183
      f+1     :     0.003921
      f-1     :     0.004437
      f+2     :     0.006704
      f-2     :     0.004068
      f+3     :     0.006787
      f-3     :     0.009715
 80 H s       :     0.822827  s :     0.822827
      pz      :     0.023391  p :     0.066584
      px      :     0.018278
      py      :     0.024915
 81 H s       :     0.823110  s :     0.823110
      pz      :     0.029127  p :     0.057771
      px      :     0.013998
      py      :     0.014646
 82 H s       :     0.823155  s :     0.823155
      pz      :     0.027588  p :     0.067591
      px      :     0.022709
      py      :     0.017294
 83 H s       :     0.822823  s :     0.822823
      pz      :     0.025511  p :     0.058202
      px      :     0.020762
      py      :     0.011929
 84 H s       :     0.816800  s :     0.816800
      pz      :     0.023780  p :     0.059982
      px      :     0.012893
      py      :     0.023309
 85 H s       :     0.818917  s :     0.818917
      pz      :     0.030389  p :     0.059081
      px      :     0.012256
      py      :     0.016436
 86 H s       :     0.818218  s :     0.818218
      pz      :     0.020425  p :     0.055073
      px      :     0.020887
      py      :     0.013761
 87 H s       :     0.821295  s :     0.821295
      pz      :     0.027279  p :     0.054464
      px      :     0.015849
      py      :     0.011336
 88 H s       :     0.818537  s :     0.818537
      pz      :     0.032532  p :     0.062759
      px      :     0.015306
      py      :     0.014922
 89 H s       :     0.821401  s :     0.821401
      pz      :     0.021970  p :     0.058084
      px      :     0.013283
      py      :     0.022831


                      *****************************
                      * 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      6.1572     6.0000    -0.1572     3.9036     3.9036     0.0000
  1 C      6.1438     6.0000    -0.1438     3.8965     3.8965     0.0000
  2 C      6.0763     6.0000    -0.0763     3.8263     3.8263    -0.0000
  3 C      6.1976     6.0000    -0.1976     3.9288     3.9288    -0.0000
  4 C      6.1239     6.0000    -0.1239     3.9227     3.9227    -0.0000
  5 H      0.9165     1.0000     0.0835     0.9666     0.9666     0.0000
  6 H      0.9142     1.0000     0.0858     0.9847     0.9847     0.0000
  7 H      0.9869     1.0000     0.0131     0.9949     0.9949    -0.0000
  8 H      0.9414     1.0000     0.0586     0.9794     0.9794     0.0000
  9 H      0.9943     1.0000     0.0057     1.0041     1.0041     0.0000
 10 H      0.9298     1.0000     0.0702     0.9825     0.9825    -0.0000
 11 H      0.9091     1.0000     0.0909     0.9751     0.9751    -0.0000
 12 H      0.9120     1.0000     0.0880     0.9734     0.9734    -0.0000
 13 H      0.9046     1.0000     0.0954     0.9743     0.9743    -0.0000
 14 H      0.9207     1.0000     0.0793     0.9788     0.9788    -0.0000
 15 C      6.1218     6.0000    -0.1218     3.8846     3.8846     0.0000
 16 C      6.1392     6.0000    -0.1392     3.8854     3.8854    -0.0000
 17 C      6.2142     6.0000    -0.2142     3.8829     3.8829    -0.0000
 18 C      6.1520     6.0000    -0.1520     3.8888     3.8888    -0.0000
 19 C      6.1593     6.0000    -0.1593     3.9139     3.9139     0.0000
 20 H      0.9062     1.0000     0.0938     0.9726     0.9726    -0.0000
 21 H      0.9678     1.0000     0.0322     0.9947     0.9947    -0.0000
 22 H      0.9298     1.0000     0.0702     0.9801     0.9801    -0.0000
 23 H      0.9192     1.0000     0.0808     0.9794     0.9794    -0.0000
 24 H      0.9155     1.0000     0.0845     0.9703     0.9703    -0.0000
 25 H      0.9046     1.0000     0.0954     0.9715     0.9715    -0.0000
 26 H      0.9209     1.0000     0.0791     0.9753     0.9753    -0.0000
 27 H      0.9021     1.0000     0.0979     0.9744     0.9744    -0.0000
 28 H      0.9326     1.0000     0.0674     0.9785     0.9785    -0.0000
 29 H      0.9184     1.0000     0.0816     0.9805     0.9805     0.0000
 30 C      6.2001     6.0000    -0.2001     3.9160     3.9160     0.0000
 31 C      6.2150     6.0000    -0.2150     3.8702     3.8702    -0.0000
 32 C      6.1136     6.0000    -0.1136     3.8673     3.8673    -0.0000
 33 C      6.1211     6.0000    -0.1211     3.9602     3.9602    -0.0000
 34 C      6.0974     6.0000    -0.0974     3.9017     3.9017     0.0000
 35 H      0.9200     1.0000     0.0800     0.9782     0.9782    -0.0000
 36 H      0.9044     1.0000     0.0956     0.9736     0.9736     0.0000
 37 H      0.9096     1.0000     0.0904     0.9779     0.9779     0.0000
 38 H      0.9167     1.0000     0.0833     0.9501     0.9501     0.0000
 39 H      0.9181     1.0000     0.0819     0.9709     0.9709    -0.0000
 40 H      0.9449     1.0000     0.0551     0.9897     0.9897    -0.0000
 41 H      0.9130     1.0000     0.0870     0.9722     0.9722     0.0000
 42 H      0.9519     1.0000     0.0481     0.9862     0.9862    -0.0000
 43 H      0.9164     1.0000     0.0836     0.9767     0.9767     0.0000
 44 H      0.9457     1.0000     0.0543     0.9816     0.9816     0.0000
 45 C      6.1609     6.0000    -0.1609     3.9029     3.9029    -0.0000
 46 C      6.1278     6.0000    -0.1278     3.8635     3.8635     0.0000
 47 C      6.1627     6.0000    -0.1627     3.8866     3.8866     0.0000
 48 C      6.1689     6.0000    -0.1689     3.8976     3.8976     0.0000
 49 C      6.1622     6.0000    -0.1622     3.8931     3.8931    -0.0000
 50 H      0.9216     1.0000     0.0784     0.9743     0.9743     0.0000
 51 H      0.9101     1.0000     0.0899     0.9733     0.9733    -0.0000
 52 H      0.9226     1.0000     0.0774     0.9782     0.9782     0.0000
 53 H      0.9710     1.0000     0.0290     1.0050     1.0050     0.0000
 54 H      0.9145     1.0000     0.0855     0.9698     0.9698     0.0000
 55 H      0.9211     1.0000     0.0789     0.9812     0.9812     0.0000
 56 H      0.9148     1.0000     0.0852     0.9756     0.9756     0.0000
 57 H      0.9154     1.0000     0.0846     0.9730     0.9730     0.0000
 58 H      0.9138     1.0000     0.0862     0.9718     0.9718    -0.0000
 59 H      0.9101     1.0000     0.0899     0.9714     0.9714     0.0000
 60 C      6.1512     6.0000    -0.1512     3.8862     3.8862    -0.0000
 61 C      6.1811     6.0000    -0.1811     3.8756     3.8756    -0.0000
 62 C      6.1414     6.0000    -0.1414     3.8891     3.8891     0.0000
 63 C      6.1532     6.0000    -0.1532     3.9032     3.9032     0.0000
 64 C      6.1862     6.0000    -0.1862     3.9096     3.9096    -0.0000
 65 H      0.9004     1.0000     0.0996     0.9698     0.9698    -0.0000
 66 H      0.9256     1.0000     0.0744     0.9774     0.9774    -0.0000
 67 H      0.9069     1.0000     0.0931     0.9709     0.9709    -0.0000
 68 H      0.9351     1.0000     0.0649     0.9758     0.9758    -0.0000
 69 H      0.9410     1.0000     0.0590     0.9883     0.9883    -0.0000
 70 H      0.9119     1.0000     0.0881     0.9723     0.9723     0.0000
 71 H      0.9231     1.0000     0.0769     0.9734     0.9734    -0.0000
 72 H      0.9033     1.0000     0.0967     0.9772     0.9772     0.0000
 73 H      0.9118     1.0000     0.0882     0.9725     0.9725    -0.0000
 74 H      0.9191     1.0000     0.0809     0.9764     0.9764    -0.0000
 75 C      6.2023     6.0000    -0.2023     3.9037     3.9037    -0.0000
 76 C      6.1929     6.0000    -0.1929     3.9152     3.9152    -0.0000
 77 C      6.0941     6.0000    -0.0941     3.8867     3.8867     0.0000
 78 C      6.2135     6.0000    -0.2135     3.9189     3.9189    -0.0000
 79 C      6.0798     6.0000    -0.0798     3.8294     3.8294    -0.0000
 80 H      0.9098     1.0000     0.0902     0.9698     0.9698    -0.0000
 81 H      0.9239     1.0000     0.0761     0.9719     0.9719    -0.0000
 82 H      0.9104     1.0000     0.0896     0.9773     0.9773    -0.0000
 83 H      0.9186     1.0000     0.0814     0.9754     0.9754     0.0000
 84 H      0.9194     1.0000     0.0806     0.9764     0.9764     0.0000
 85 H      0.9182     1.0000     0.0818     0.9776     0.9776    -0.0000
 86 H      0.9111     1.0000     0.0889     0.9744     0.9744    -0.0000
 87 H      0.9176     1.0000     0.0824     0.9716     0.9716    -0.0000
 88 H      0.9226     1.0000     0.0774     0.9783     0.9783    -0.0000
 89 H      0.9574     1.0000     0.0426     1.0013     1.0013     0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9680 B(  0-C ,  4-C ) :   0.9784 B(  0-C ,  5-H ) :   0.9944 
B(  0-C ,  6-H ) :   0.9873 B(  1-C ,  2-C ) :   0.9756 B(  1-C ,  7-H ) :   0.9880 
B(  1-C ,  8-H ) :   0.9866 B(  2-C ,  3-C ) :   0.9462 B(  2-C ,  9-H ) :   0.9983 
B(  2-C , 10-H ) :   1.0006 B(  3-C ,  4-C ) :   0.9902 B(  3-C , 11-H ) :   0.9943 
B(  3-C , 12-H ) :   0.9974 B(  4-C , 13-H ) :   0.9944 B(  4-C , 14-H ) :   0.9916 
B( 15-C , 16-C ) :   0.9734 B( 15-C , 19-C ) :   0.9722 B( 15-C , 20-H ) :   0.9855 
B( 15-C , 21-H ) :   0.9901 B( 16-C , 17-C ) :   0.9501 B( 16-C , 22-H ) :   1.0027 
B( 16-C , 23-H ) :   0.9945 B( 17-C , 18-C ) :   0.9709 B( 17-C , 24-H ) :   1.0002 
B( 17-C , 25-H ) :   0.9894 B( 18-C , 19-C ) :   0.9628 B( 18-C , 26-H ) :   0.9978 
B( 18-C , 27-H ) :   0.9853 B( 19-C , 28-H ) :   1.0005 B( 19-C , 29-H ) :   0.9950 
B( 30-C , 31-C ) :   0.9829 B( 30-C , 34-C ) :   0.9709 B( 30-C , 35-H ) :   0.9917 
B( 30-C , 36-H ) :   0.9936 B( 31-C , 32-C ) :   0.9439 B( 31-C , 37-H ) :   0.9888 
B( 31-C , 38-H ) :   0.9890 B( 32-C , 33-C ) :   0.9816 B( 32-C , 39-H ) :   0.9863 
B( 32-C , 40-H ) :   0.9978 B( 33-C , 34-C ) :   0.9911 B( 33-C , 41-H ) :   0.9953 
B( 33-C , 42-H ) :   0.9936 B( 34-C , 43-H ) :   0.9944 B( 34-C , 44-H ) :   0.9901 
B( 45-C , 46-C ) :   0.9726 B( 45-C , 49-C ) :   0.9642 B( 45-C , 50-H ) :   0.9918 
B( 45-C , 51-H ) :   0.9924 B( 46-C , 47-C ) :   0.9588 B( 46-C , 52-H ) :   0.9914 
B( 46-C , 53-H ) :   0.9981 B( 47-C , 48-C ) :   0.9712 B( 47-C , 54-H ) :   0.9845 
B( 47-C , 55-H ) :   1.0026 B( 48-C , 49-C ) :   0.9744 B( 48-C , 56-H ) :   0.9959 
B( 48-C , 57-H ) :   0.9872 B( 49-C , 58-H ) :   0.9948 B( 49-C , 59-H ) :   0.9930 
B( 60-C , 61-C ) :   0.9611 B( 60-C , 64-C ) :   0.9760 B( 60-C , 65-H ) :   0.9843 
B( 60-C , 66-H ) :   1.0025 B( 61-C , 62-C ) :   0.9718 B( 61-C , 67-H ) :   0.9903 
B( 61-C , 68-H ) :   0.9903 B( 62-C , 63-C ) :   0.9723 B( 62-C , 69-H ) :   0.9941 
B( 62-C , 70-H ) :   0.9850 B( 63-C , 64-C ) :   0.9775 B( 63-C , 71-H ) :   0.9982 
B( 63-C , 72-H ) :   0.9891 B( 64-C , 73-H ) :   0.9904 B( 64-C , 74-H ) :   0.9888 
B( 75-C , 76-C ) :   0.9724 B( 75-C , 79-C ) :   0.9476 B( 75-C , 80-H ) :   0.9983 
B( 75-C , 81-H ) :   1.0016 B( 76-C , 77-C ) :   0.9759 B( 76-C , 82-H ) :   0.9978 
B( 76-C , 83-H ) :   0.9950 B( 77-C , 78-C ) :   0.9726 B( 77-C , 84-H ) :   0.9951 
B( 77-C , 85-H ) :   0.9944 B( 78-C , 79-C ) :   0.9586 B( 78-C , 86-H ) :   0.9937 
B( 78-C , 87-H ) :   0.9940 B( 79-C , 88-H ) :   0.9891 B( 79-C , 89-H ) :   1.0023 


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

Total SCF time: 0 days 0 hours 4 min 31 sec 

Total time                  ....     271.799 sec
Sum of individual times     ....     267.595 sec  ( 98.5%)

Fock matrix formation       ....     253.258 sec  ( 93.2%)
  Split-RI-J                ....      23.999 sec  (  9.5% of F)
  Chain of spheres X        ....     228.349 sec  ( 90.2% of F)
Diagonalization             ....       2.088 sec  (  0.8%)
Density matrix formation    ....       0.311 sec  (  0.1%)
Population analysis         ....       0.590 sec  (  0.2%)
Initial guess               ....       2.208 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.694 sec  (  0.6%)
SOSCF solution              ....       1.935 sec  (  0.7%)

Maximum memory used throughout the entire SCF-calculation: 316.4 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 (    0.136 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.920 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 (    1.942 sec)
  Aux angular momentum 1               ... done (    3.016 sec)
  Aux angular momentum 2               ... done (    3.288 sec)
  Aux angular momentum 3               ... done (    2.059 sec)
  Aux angular momentum 4               ... done (    0.848 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in    11.479 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4221 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     0.796 sec

IA-Transformation
Memory available                       ... 4221 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     5.986 sec

  Phase 2 completed in     7.393 sec
RI-Integral transformation completed in    18.882 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 =  1271.111 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.088530993 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                  ...    23921
Total number of batches                      ...      412
Average number of points per batch           ...       58
Average number of grid points per atom       ...      266

Memory available               ... 4092.7 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6550e-01 (  10.4 sec)
     CP-SCF ITERATION   1:   3.4888e-02 (  10.5 sec)
     CP-SCF ITERATION   2:   7.7579e-03 (  10.6 sec)
     CP-SCF ITERATION   3:   1.6536e-03 (  10.7 sec)
     CP-SCF ITERATION   4:   5.1711e-04 (  10.7 sec)
     CP-SCF ITERATION   5:   1.0477e-04 (  10.7 sec)
     CP-SCF ITERATION   6:   3.9145e-05 (  10.9 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                  ...   398922
Total number of batches                      ...     6279
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4432
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 :   -0.165705
   1 C :   -0.151742
   2 C :   -0.084406
   3 C :   -0.205589
   4 C :   -0.132899
   5 H :    0.087604
   6 H :    0.089976
   7 H :    0.017315
   8 H :    0.063149
   9 H :    0.010249
  10 H :    0.074489
  11 H :    0.094806
  12 H :    0.091828
  13 H :    0.099605
  14 H :    0.083633
  15 C :   -0.129374
  16 C :   -0.147050
  17 C :   -0.221954
  18 C :   -0.159886
  19 C :   -0.166968
  20 H :    0.097962
  21 H :    0.035264
  22 H :    0.074169
  23 H :    0.084796
  24 H :    0.088191
  25 H :    0.099241
  26 H :    0.082762
  27 H :    0.102016
  28 H :    0.071352
  29 H :    0.085613
  30 C :   -0.207062
  31 C :   -0.223267
  32 C :   -0.123188
  33 C :   -0.129408
  34 C :   -0.106225
  35 H :    0.083883
  36 H :    0.099618
  37 H :    0.094988
  38 H :    0.086698
  39 H :    0.086298
  40 H :    0.059558
  41 H :    0.091244
  42 H :    0.052328
  43 H :    0.087983
  44 H :    0.058152
  45 C :   -0.168458
  46 C :   -0.135635
  47 C :   -0.170163
  48 C :   -0.176753
  49 C :   -0.170600
  50 H :    0.082125
  51 H :    0.094059
  52 H :    0.081581
  53 H :    0.032679
  54 H :    0.089462
  55 H :    0.082718
  56 H :    0.089169
  57 H :    0.088389
  58 H :    0.090359
  59 H :    0.093761
  60 C :   -0.158806
  61 C :   -0.188049
  62 C :   -0.149442
  63 C :   -0.160706
  64 C :   -0.194079
  65 H :    0.103364
  66 H :    0.078176
  67 H :    0.097207
  68 H :    0.068734
  69 H :    0.062786
  70 H :    0.091904
  71 H :    0.080688
  72 H :    0.100492
  73 H :    0.092073
  74 H :    0.084579
  75 C :   -0.210217
  76 C :   -0.200112
  77 C :   -0.101767
  78 C :   -0.221368
  79 C :   -0.086509
  80 H :    0.094040
  81 H :    0.079943
  82 H :    0.093148
  83 H :    0.084979
  84 H :    0.084365
  85 H :    0.085595
  86 H :    0.092744
  87 H :    0.086438
  88 H :    0.081298
  89 H :    0.045762
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.247496
   1 C :   -0.241808
   2 C :   -0.273482
   3 C :   -0.238101
   4 C :   -0.249519
   5 H :    0.121426
   6 H :    0.127192
   7 H :    0.138597
   8 H :    0.125737
   9 H :    0.124470
  10 H :    0.128890
  11 H :    0.124532
  12 H :    0.122625
  13 H :    0.130442
  14 H :    0.124175
  15 C :   -0.246835
  16 C :   -0.249998
  17 C :   -0.269616
  18 C :   -0.235284
  19 C :   -0.236791
  20 H :    0.120995
  21 H :    0.131829
  22 H :    0.123667
  23 H :    0.122464
  24 H :    0.131461
  25 H :    0.124481
  26 H :    0.127642
  27 H :    0.123577
  28 H :    0.119127
  29 H :    0.114467
  30 C :   -0.232959
  31 C :   -0.249809
  32 C :   -0.266187
  33 C :   -0.250367
  34 C :   -0.243579
  35 H :    0.124510
  36 H :    0.112727
  37 H :    0.125154
  38 H :    0.118043
  39 H :    0.127547
  40 H :    0.123117
  41 H :    0.127744
  42 H :    0.128786
  43 H :    0.119028
  44 H :    0.121006
  45 C :   -0.256008
  46 C :   -0.248085
  47 C :   -0.236652
  48 C :   -0.248587
  49 C :   -0.247814
  50 H :    0.133385
  51 H :    0.127288
  52 H :    0.122924
  53 H :    0.117193
  54 H :    0.132033
  55 H :    0.109643
  56 H :    0.117651
  57 H :    0.128240
  58 H :    0.124110
  59 H :    0.123128
  60 C :   -0.237637
  61 C :   -0.261493
  62 C :   -0.245287
  63 C :   -0.237939
  64 C :   -0.239117
  65 H :    0.119071
  66 H :    0.125593
  67 H :    0.123791
  68 H :    0.125960
  69 H :    0.123507
  70 H :    0.115084
  71 H :    0.129276
  72 H :    0.115792
  73 H :    0.120678
  74 H :    0.119451
  75 C :   -0.241887
  76 C :   -0.234064
  77 C :   -0.237521
  78 C :   -0.254394
  79 C :   -0.241308
  80 H :    0.112308
  81 H :    0.120774
  82 H :    0.111013
  83 H :    0.120672
  84 H :    0.124892
  85 H :    0.123725
  86 H :    0.128449
  87 H :    0.125959
  88 H :    0.120459
  89 H :    0.122114

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.752414  s :     2.752414
      pz      :     0.997502  p :     3.006661
      px      :     0.994489
      py      :     1.014671
      dz2     :     0.090035  d :     0.437752
      dxz     :     0.090694
      dyz     :     0.100591
      dx2y2   :     0.115287
      dxy     :     0.041145
      f0      :     0.009638  f :     0.050669
      f+1     :     0.006723
      f-1     :     0.006230
      f+2     :     0.008421
      f-2     :     0.009310
      f+3     :     0.005027
      f-3     :     0.005319
  1 C s       :     2.770255  s :     2.770255
      pz      :     0.983819  p :     2.986749
      px      :     1.003767
      py      :     0.999163
      dz2     :     0.073014  d :     0.435459
      dxz     :     0.101108
      dyz     :     0.093577
      dx2y2   :     0.091440
      dxy     :     0.076320
      f0      :     0.007270  f :     0.049346
      f+1     :     0.008973
      f-1     :     0.006001
      f+2     :     0.005548
      f-2     :     0.007492
      f+3     :     0.008601
      f-3     :     0.005461
  2 C s       :     2.753591  s :     2.753591
      pz      :     1.004779  p :     2.993302
      px      :     0.992929
      py      :     0.995594
      dz2     :     0.096646  d :     0.473046
      dxz     :     0.103472
      dyz     :     0.104464
      dx2y2   :     0.059652
      dxy     :     0.108813
      f0      :     0.007901  f :     0.053542
      f+1     :     0.011325
      f-1     :     0.005872
      f+2     :     0.009877
      f-2     :     0.006211
      f+3     :     0.007049
      f-3     :     0.005307
  3 C s       :     2.766330  s :     2.766330
      pz      :     1.010002  p :     2.993744
      px      :     0.980345
      py      :     1.003397
      dz2     :     0.094632  d :     0.428873
      dxz     :     0.108160
      dyz     :     0.063432
      dx2y2   :     0.091651
      dxy     :     0.070998
      f0      :     0.008183  f :     0.049153
      f+1     :     0.008710
      f-1     :     0.007880
      f+2     :     0.004992
      f-2     :     0.007365
      f+3     :     0.004879
      f-3     :     0.007144
  4 C s       :     2.753209  s :     2.753209
      pz      :     0.994714  p :     2.988852
      px      :     0.984920
      py      :     1.009218
      dz2     :     0.123575  d :     0.457219
      dxz     :     0.075590
      dyz     :     0.055272
      dx2y2   :     0.096082
      dxy     :     0.106700
      f0      :     0.006159  f :     0.050238
      f+1     :     0.005445
      f-1     :     0.008178
      f+2     :     0.009215
      f-2     :     0.006003
      f+3     :     0.008842
      f-3     :     0.006395
  5 H s       :     0.811687  s :     0.811687
      pz      :     0.019402  p :     0.066887
      px      :     0.015077
      py      :     0.032407
  6 H s       :     0.806489  s :     0.806489
      pz      :     0.018351  p :     0.066319
      px      :     0.034158
      py      :     0.013811
  7 H s       :     0.803394  s :     0.803394
      pz      :     0.024292  p :     0.058009
      px      :     0.013276
      py      :     0.020441
  8 H s       :     0.807524  s :     0.807524
      pz      :     0.016120  p :     0.066739
      px      :     0.016937
      py      :     0.033682
  9 H s       :     0.812713  s :     0.812713
      pz      :     0.022959  p :     0.062816
      px      :     0.015284
      py      :     0.024573
 10 H s       :     0.808074  s :     0.808074
      pz      :     0.013241  p :     0.063037
      px      :     0.024771
      py      :     0.025024
 11 H s       :     0.813224  s :     0.813224
      pz      :     0.013287  p :     0.062244
      px      :     0.013898
      py      :     0.035059
 12 H s       :     0.816786  s :     0.816786
      pz      :     0.022272  p :     0.060589
      px      :     0.021421
      py      :     0.016895
 13 H s       :     0.804235  s :     0.804235
      pz      :     0.014901  p :     0.065324
      px      :     0.019368
      py      :     0.031055
 14 H s       :     0.811395  s :     0.811395
      pz      :     0.034530  p :     0.064430
      px      :     0.014574
      py      :     0.015326
 15 C s       :     2.765681  s :     2.765681
      pz      :     1.002845  p :     2.993073
      px      :     0.983946
      py      :     1.006283
      dz2     :     0.095658  d :     0.437868
      dxz     :     0.091276
      dyz     :     0.094183
      dx2y2   :     0.086720
      dxy     :     0.070031
      f0      :     0.009836  f :     0.050213
      f+1     :     0.007589
      f-1     :     0.005545
      f+2     :     0.008439
      f-2     :     0.008564
      f+3     :     0.003782
      f-3     :     0.006457
 16 C s       :     2.756728  s :     2.756728
      pz      :     0.984717  p :     2.994794
      px      :     0.998567
      py      :     1.011511
      dz2     :     0.098437  d :     0.448501
      dxz     :     0.112044
      dyz     :     0.063319
      dx2y2   :     0.100942
      dxy     :     0.073760
      f0      :     0.007327  f :     0.049975
      f+1     :     0.008140
      f-1     :     0.006668
      f+2     :     0.004574
      f-2     :     0.008648
      f+3     :     0.007841
      f-3     :     0.006778
 17 C s       :     2.755811  s :     2.755811
      pz      :     0.993272  p :     3.008541
      px      :     0.993682
      py      :     1.021587
      dz2     :     0.111145  d :     0.454523
      dxz     :     0.081631
      dyz     :     0.096833
      dx2y2   :     0.074585
      dxy     :     0.090330
      f0      :     0.007829  f :     0.050742
      f+1     :     0.010257
      f-1     :     0.007117
      f+2     :     0.007337
      f-2     :     0.005436
      f+3     :     0.005907
      f-3     :     0.006859
 18 C s       :     2.774057  s :     2.774057
      pz      :     1.006232  p :     2.996864
      px      :     0.983603
      py      :     1.007030
      dz2     :     0.089557  d :     0.418561
      dxz     :     0.118876
      dyz     :     0.062287
      dx2y2   :     0.103008
      dxy     :     0.044833
      f0      :     0.007659  f :     0.045801
      f+1     :     0.007475
      f-1     :     0.007565
      f+2     :     0.005261
      f-2     :     0.007007
      f+3     :     0.004250
      f-3     :     0.006584
 19 C s       :     2.760261  s :     2.760261
      pz      :     1.006459  p :     3.000437
      px      :     0.982033
      py      :     1.011946
      dz2     :     0.096681  d :     0.428230
      dxz     :     0.073942
      dyz     :     0.078401
      dx2y2   :     0.077085
      dxy     :     0.102120
      f0      :     0.005097  f :     0.047862
      f+1     :     0.006588
      f-1     :     0.008605
      f+2     :     0.008980
      f-2     :     0.005464
      f+3     :     0.008527
      f-3     :     0.004600
 20 H s       :     0.813373  s :     0.813373
      pz      :     0.017905  p :     0.065633
      px      :     0.015112
      py      :     0.032616
 21 H s       :     0.812075  s :     0.812075
      pz      :     0.012901  p :     0.056095
      px      :     0.027237
      py      :     0.015958
 22 H s       :     0.814832  s :     0.814832
      pz      :     0.029218  p :     0.061500
      px      :     0.015819
      py      :     0.016463
 23 H s       :     0.808407  s :     0.808407
      pz      :     0.016532  p :     0.069129
      px      :     0.016197
      py      :     0.036401
 24 H s       :     0.806812  s :     0.806812
      pz      :     0.027598  p :     0.061727
      px      :     0.014097
      py      :     0.020032
 25 H s       :     0.810206  s :     0.810206
      pz      :     0.014584  p :     0.065313
      px      :     0.030041
      py      :     0.020688
 26 H s       :     0.809886  s :     0.809886
      pz      :     0.012651  p :     0.062472
      px      :     0.013790
      py      :     0.036031
 27 H s       :     0.813964  s :     0.813964
      pz      :     0.021878  p :     0.062459
      px      :     0.026106
      py      :     0.014475
 28 H s       :     0.814678  s :     0.814678
      pz      :     0.015450  p :     0.066195
      px      :     0.022452
      py      :     0.028294
 29 H s       :     0.813893  s :     0.813893
      pz      :     0.033151  p :     0.071640
      px      :     0.016458
      py      :     0.022030
 30 C s       :     2.775408  s :     2.775408
      pz      :     1.023213  p :     2.999763
      px      :     0.987259
      py      :     0.989292
      dz2     :     0.061011  d :     0.413283
      dxz     :     0.095267
      dyz     :     0.059857
      dx2y2   :     0.102245
      dxy     :     0.094903
      f0      :     0.004631  f :     0.044505
      f+1     :     0.004982
      f-1     :     0.004106
      f+2     :     0.006469
      f-2     :     0.005848
      f+3     :     0.007758
      f-3     :     0.010711
 31 C s       :     2.776775  s :     2.776775
      pz      :     1.008575  p :     3.009840
      px      :     1.002644
      py      :     0.998621
      dz2     :     0.064861  d :     0.417059
      dxz     :     0.069391
      dyz     :     0.086332
      dx2y2   :     0.089323
      dxy     :     0.107152
      f0      :     0.006078  f :     0.046135
      f+1     :     0.004368
      f-1     :     0.004782
      f+2     :     0.004331
      f-2     :     0.006524
      f+3     :     0.010623
      f-3     :     0.009429
 32 C s       :     2.755504  s :     2.755504
      pz      :     1.005063  p :     3.003047
      px      :     0.990888
      py      :     1.007097
      dz2     :     0.060722  d :     0.455943
      dxz     :     0.084055
      dyz     :     0.090474
      dx2y2   :     0.104931
      dxy     :     0.115760
      f0      :     0.006233  f :     0.051693
      f+1     :     0.004934
      f-1     :     0.005225
      f+2     :     0.006691
      f-2     :     0.006621
      f+3     :     0.013066
      f-3     :     0.008922
 33 C s       :     2.761071  s :     2.761071
      pz      :     1.002619  p :     2.999330
      px      :     0.988234
      py      :     1.008477
      dz2     :     0.053511  d :     0.439398
      dxz     :     0.099014
      dyz     :     0.075445
      dx2y2   :     0.108045
      dxy     :     0.103383
      f0      :     0.005491  f :     0.050568
      f+1     :     0.006033
      f-1     :     0.005183
      f+2     :     0.007247
      f-2     :     0.004453
      f+3     :     0.012765
      f-3     :     0.009396
 34 C s       :     2.769214  s :     2.769214
      pz      :     1.014934  p :     3.004009
      px      :     0.995275
      py      :     0.993799
      dz2     :     0.054799  d :     0.423769
      dxz     :     0.064961
      dyz     :     0.099580
      dx2y2   :     0.105500
      dxy     :     0.098930
      f0      :     0.004260  f :     0.046586
      f+1     :     0.004349
      f-1     :     0.005593
      f+2     :     0.006941
      f-2     :     0.005874
      f+3     :     0.008861
      f-3     :     0.010708
 35 H s       :     0.813058  s :     0.813058
      pz      :     0.023519  p :     0.062432
      px      :     0.025520
      py      :     0.013392
 36 H s       :     0.817079  s :     0.817079
      pz      :     0.034652  p :     0.070194
      px      :     0.020576
      py      :     0.014965
 37 H s       :     0.810944  s :     0.810944
      pz      :     0.025306  p :     0.063902
      px      :     0.016500
      py      :     0.022096
 38 H s       :     0.816001  s :     0.816001
      pz      :     0.034833  p :     0.065957
      px      :     0.014377
      py      :     0.016746
 39 H s       :     0.809239  s :     0.809239
      pz      :     0.031364  p :     0.063215
      px      :     0.016195
      py      :     0.015655
 40 H s       :     0.810125  s :     0.810125
      pz      :     0.026476  p :     0.066757
      px      :     0.022676
      py      :     0.017605
 41 H s       :     0.806653  s :     0.806653
      pz      :     0.030919  p :     0.065603
      px      :     0.017230
      py      :     0.017454
 42 H s       :     0.809516  s :     0.809516
      pz      :     0.026504  p :     0.061698
      px      :     0.021077
      py      :     0.014116
 43 H s       :     0.812301  s :     0.812301
      pz      :     0.026971  p :     0.068671
      px      :     0.016079
      py      :     0.025620
 44 H s       :     0.818137  s :     0.818137
      pz      :     0.031221  p :     0.060857
      px      :     0.012595
      py      :     0.017041
 45 C s       :     2.757206  s :     2.757206
      pz      :     1.004946  p :     3.001286
      px      :     0.990918
      py      :     1.005422
      dz2     :     0.101290  d :     0.445810
      dxz     :     0.105461
      dyz     :     0.087416
      dx2y2   :     0.089405
      dxy     :     0.062238
      f0      :     0.011740  f :     0.051706
      f+1     :     0.007153
      f-1     :     0.005775
      f+2     :     0.007782
      f-2     :     0.010063
      f+3     :     0.003443
      f-3     :     0.005751
 46 C s       :     2.764467  s :     2.764467
      pz      :     1.011789  p :     2.999579
      px      :     0.980352
      py      :     1.007437
      dz2     :     0.090864  d :     0.435145
      dxz     :     0.077603
      dyz     :     0.091528
      dx2y2   :     0.076720
      dxy     :     0.098429
      f0      :     0.006898  f :     0.048894
      f+1     :     0.007099
      f-1     :     0.007613
      f+2     :     0.009683
      f-2     :     0.005256
      f+3     :     0.007809
      f-3     :     0.004536
 47 C s       :     2.773513  s :     2.773513
      pz      :     1.002000  p :     2.995173
      px      :     0.975602
      py      :     1.017571
      dz2     :     0.088191  d :     0.421425
      dxz     :     0.112272
      dyz     :     0.075748
      dx2y2   :     0.087393
      dxy     :     0.057821
      f0      :     0.008285  f :     0.046540
      f+1     :     0.007851
      f-1     :     0.007298
      f+2     :     0.004542
      f-2     :     0.007282
      f+3     :     0.004271
      f-3     :     0.007010
 48 C s       :     2.766606  s :     2.766606
      pz      :     1.005718  p :     3.001497
      px      :     0.994897
      py      :     1.000883
      dz2     :     0.097880  d :     0.431436
      dxz     :     0.084422
      dyz     :     0.087109
      dx2y2   :     0.063928
      dxy     :     0.098097
      f0      :     0.007962  f :     0.049048
      f+1     :     0.011469
      f-1     :     0.006201
      f+2     :     0.007581
      f-2     :     0.004596
      f+3     :     0.005398
      f-3     :     0.005841
 49 C s       :     2.758188  s :     2.758188
      pz      :     0.984352  p :     3.000033
      px      :     0.997044
      py      :     1.018637
      dz2     :     0.085796  d :     0.441662
      dxz     :     0.103657
      dyz     :     0.092574
      dx2y2   :     0.081433
      dxy     :     0.078202
      f0      :     0.006370  f :     0.047932
      f+1     :     0.009919
      f-1     :     0.005417
      f+2     :     0.005516
      f-2     :     0.007572
      f+3     :     0.008368
      f-3     :     0.004770
 50 H s       :     0.804335  s :     0.804335
      pz      :     0.015836  p :     0.062280
      px      :     0.028789
      py      :     0.017656
 51 H s       :     0.809817  s :     0.809817
      pz      :     0.016478  p :     0.062894
      px      :     0.014139
      py      :     0.032277
 52 H s       :     0.810675  s :     0.810675
      pz      :     0.027566  p :     0.066401
      px      :     0.014819
      py      :     0.024016
 53 H s       :     0.816992  s :     0.816992
      pz      :     0.015109  p :     0.065815
      px      :     0.020792
      py      :     0.029914
 54 H s       :     0.815119  s :     0.815119
      pz      :     0.017926  p :     0.052847
      px      :     0.019070
      py      :     0.015852
 55 H s       :     0.814507  s :     0.814507
      pz      :     0.018189  p :     0.075850
      px      :     0.018414
      py      :     0.039247
 56 H s       :     0.814158  s :     0.814158
      pz      :     0.015104  p :     0.068191
      px      :     0.028860
      py      :     0.024227
 57 H s       :     0.814065  s :     0.814065
      pz      :     0.015886  p :     0.057695
      px      :     0.012904
      py      :     0.028906
 58 H s       :     0.810954  s :     0.810954
      pz      :     0.019258  p :     0.064936
      px      :     0.016437
      py      :     0.029241
 59 H s       :     0.808744  s :     0.808744
      pz      :     0.030113  p :     0.068128
      px      :     0.016165
      py      :     0.021849
 60 C s       :     2.783615  s :     2.783615
      pz      :     1.015308  p :     3.002915
      px      :     0.986626
      py      :     1.000981
      dz2     :     0.074171  d :     0.407084
      dxz     :     0.065937
      dyz     :     0.077576
      dx2y2   :     0.094870
      dxy     :     0.094531
      f0      :     0.004922  f :     0.044023
      f+1     :     0.003939
      f-1     :     0.003677
      f+2     :     0.007327
      f-2     :     0.008561
      f+3     :     0.007211
      f-3     :     0.008385
 61 C s       :     2.769644  s :     2.769644
      pz      :     1.008805  p :     3.004569
      px      :     0.990577
      py      :     1.005186
      dz2     :     0.045197  d :     0.439320
      dxz     :     0.115683
      dyz     :     0.074699
      dx2y2   :     0.100699
      dxy     :     0.103041
      f0      :     0.003958  f :     0.047960
      f+1     :     0.005436
      f-1     :     0.006922
      f+2     :     0.005665
      f-2     :     0.006437
      f+3     :     0.008006
      f-3     :     0.011536
 62 C s       :     2.774496  s :     2.774496
      pz      :     1.014402  p :     3.006060
      px      :     0.990022
      py      :     1.001636
      dz2     :     0.045047  d :     0.419457
      dxz     :     0.073532
      dyz     :     0.107188
      dx2y2   :     0.090718
      dxy     :     0.102972
      f0      :     0.003466  f :     0.045274
      f+1     :     0.007058
      f-1     :     0.005233
      f+2     :     0.004328
      f-2     :     0.006528
      f+3     :     0.009477
      f-3     :     0.009184
 63 C s       :     2.786722  s :     2.786722
      pz      :     1.006187  p :     3.000288
      px      :     0.991865
      py      :     1.002236
      dz2     :     0.107221  d :     0.407690
      dxz     :     0.039858
      dyz     :     0.061568
      dx2y2   :     0.092449
      dxy     :     0.106594
      f0      :     0.006060  f :     0.043240
      f+1     :     0.003283
      f-1     :     0.005124
      f+2     :     0.006728
      f-2     :     0.006496
      f+3     :     0.007682
      f-3     :     0.007867
 64 C s       :     2.791268  s :     2.791268
      pz      :     1.015345  p :     3.000512
      px      :     0.985002
      py      :     1.000165
      dz2     :     0.049556  d :     0.404549
      dxz     :     0.094681
      dyz     :     0.082615
      dx2y2   :     0.099354
      dxy     :     0.078344
      f0      :     0.003648  f :     0.042788
      f+1     :     0.006295
      f-1     :     0.006383
      f+2     :     0.006163
      f-2     :     0.003920
      f+3     :     0.008828
      f-3     :     0.007551
 65 H s       :     0.816902  s :     0.816902
      pz      :     0.035238  p :     0.064027
      px      :     0.012988
      py      :     0.015801
 66 H s       :     0.810593  s :     0.810593
      pz      :     0.021214  p :     0.063814
      px      :     0.016944
      py      :     0.025655
 67 H s       :     0.812476  s :     0.812476
      pz      :     0.025341  p :     0.063733
      px      :     0.025067
      py      :     0.013325
 68 H s       :     0.812431  s :     0.812431
      pz      :     0.027620  p :     0.061609
      px      :     0.018909
      py      :     0.015081
 69 H s       :     0.815066  s :     0.815066
      pz      :     0.026665  p :     0.061427
      px      :     0.017136
      py      :     0.017626
 70 H s       :     0.815494  s :     0.815494
      pz      :     0.028214  p :     0.069422
      px      :     0.015821
      py      :     0.025387
 71 H s       :     0.812236  s :     0.812236
      pz      :     0.033789  p :     0.058488
      px      :     0.012085
      py      :     0.012614
 72 H s       :     0.816721  s :     0.816721
      pz      :     0.015729  p :     0.067487
      px      :     0.032648
      py      :     0.019110
 73 H s       :     0.816272  s :     0.816272
      pz      :     0.022639  p :     0.063051
      px      :     0.014681
      py      :     0.025730
 74 H s       :     0.818518  s :     0.818518
      pz      :     0.026998  p :     0.062031
      px      :     0.022205
      py      :     0.012827
 75 C s       :     2.772302  s :     2.772302
      pz      :     1.029746  p :     3.005351
      px      :     0.988542
      py      :     0.987063
      dz2     :     0.054078  d :     0.419651
      dxz     :     0.074957
      dyz     :     0.084593
      dx2y2   :     0.101705
      dxy     :     0.104318
      f0      :     0.004966  f :     0.044583
      f+1     :     0.004141
      f-1     :     0.004338
      f+2     :     0.006448
      f-2     :     0.006653
      f+3     :     0.008401
      f-3     :     0.009638
 76 C s       :     2.774089  s :     2.774089
      pz      :     1.040639  p :     3.012239
      px      :     0.977633
      py      :     0.993967
      dz2     :     0.038664  d :     0.404555
      dxz     :     0.111501
      dyz     :     0.065352
      dx2y2   :     0.093230
      dxy     :     0.095808
      f0      :     0.003521  f :     0.043180
      f+1     :     0.005135
      f-1     :     0.004746
      f+2     :     0.006049
      f-2     :     0.005925
      f+3     :     0.010153
      f-3     :     0.007651
 77 C s       :     2.770618  s :     2.770618
      pz      :     1.012493  p :     2.998691
      px      :     0.989662
      py      :     0.996537
      dz2     :     0.057287  d :     0.422047
      dxz     :     0.061643
      dyz     :     0.098023
      dx2y2   :     0.107817
      dxy     :     0.097278
      f0      :     0.005515  f :     0.046164
      f+1     :     0.004125
      f-1     :     0.005251
      f+2     :     0.006771
      f-2     :     0.005837
      f+3     :     0.010355
      f-3     :     0.008310
 78 C s       :     2.774792  s :     2.774792
      pz      :     1.006022  p :     3.001577
      px      :     0.993683
      py      :     1.001872
      dz2     :     0.054149  d :     0.430620
      dxz     :     0.102068
      dyz     :     0.068817
      dx2y2   :     0.097681
      dxy     :     0.107905
      f0      :     0.004446  f :     0.047405
      f+1     :     0.004846
      f-1     :     0.005720
      f+2     :     0.004949
      f-2     :     0.007494
      f+3     :     0.009427
      f-3     :     0.010523
 79 C s       :     2.773872  s :     2.773872
      pz      :     1.015217  p :     3.005176
      px      :     0.995988
      py      :     0.993971
      dz2     :     0.062980  d :     0.416272
      dxz     :     0.071948
      dyz     :     0.089096
      dx2y2   :     0.104431
      dxy     :     0.087817
      f0      :     0.005352  f :     0.045987
      f+1     :     0.004732
      f-1     :     0.005308
      f+2     :     0.007523
      f-2     :     0.004796
      f+3     :     0.007815
      f-3     :     0.010461
 80 H s       :     0.815472  s :     0.815472
      pz      :     0.025128  p :     0.072220
      px      :     0.019959
      py      :     0.027133
 81 H s       :     0.815736  s :     0.815736
      pz      :     0.031662  p :     0.063490
      px      :     0.015556
      py      :     0.016272
 82 H s       :     0.815866  s :     0.815866
      pz      :     0.029554  p :     0.073121
      px      :     0.024651
      py      :     0.018917
 83 H s       :     0.815529  s :     0.815529
      pz      :     0.027626  p :     0.063799
      px      :     0.022860
      py      :     0.013313
 84 H s       :     0.809517  s :     0.809517
      pz      :     0.025816  p :     0.065591
      px      :     0.014270
      py      :     0.025504
 85 H s       :     0.811627  s :     0.811627
      pz      :     0.032909  p :     0.064647
      px      :     0.013626
      py      :     0.018112
 86 H s       :     0.810847  s :     0.810847
      pz      :     0.022312  p :     0.060704
      px      :     0.023047
      py      :     0.015345
 87 H s       :     0.813918  s :     0.813918
      pz      :     0.029725  p :     0.060124
      px      :     0.017644
      py      :     0.012754
 88 H s       :     0.811053  s :     0.811053
      pz      :     0.035149  p :     0.068488
      px      :     0.016849
      py      :     0.016491
 89 H s       :     0.813937  s :     0.813937
      pz      :     0.024005  p :     0.063949
      px      :     0.014831
      py      :     0.025113


                      *****************************
                      * 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      6.1657     6.0000    -0.1657     4.0150     3.6947     0.3203
  1 C      6.1517     6.0000    -0.1517     4.0070     3.6730     0.3341
  2 C      6.0844     6.0000    -0.0844     3.9331     3.6114     0.3217
  3 C      6.2056     6.0000    -0.2056     4.0386     3.7152     0.3233
  4 C      6.1329     6.0000    -0.1329     4.0316     3.7137     0.3179
  5 H      0.9124     1.0000     0.0876     0.9763     0.9248     0.0515
  6 H      0.9100     1.0000     0.0900     0.9937     0.9428     0.0509
  7 H      0.9827     1.0000     0.0173     1.0077     0.9459     0.0618
  8 H      0.9369     1.0000     0.0631     0.9899     0.9354     0.0545
  9 H      0.9898     1.0000     0.0102     1.0165     0.9583     0.0582
 10 H      0.9255     1.0000     0.0745     0.9918     0.9376     0.0542
 11 H      0.9052     1.0000     0.0948     0.9839     0.9322     0.0517
 12 H      0.9082     1.0000     0.0918     0.9826     0.9296     0.0531
 13 H      0.9004     1.0000     0.0996     0.9830     0.9321     0.0509
 14 H      0.9164     1.0000     0.0836     0.9880     0.9366     0.0514
 15 C      6.1294     6.0000    -0.1294     3.9895     3.6711     0.3184
 16 C      6.1471     6.0000    -0.1471     3.9929     3.6766     0.3163
 17 C      6.2220     6.0000    -0.2220     3.9962     3.6742     0.3220
 18 C      6.1599     6.0000    -0.1599     3.9988     3.6751     0.3237
 19 C      6.1670     6.0000    -0.1670     4.0213     3.7031     0.3183
 20 H      0.9020     1.0000     0.0980     0.9813     0.9315     0.0497
 21 H      0.9647     1.0000     0.0353     1.0072     0.9464     0.0608
 22 H      0.9258     1.0000     0.0742     0.9898     0.9360     0.0537
 23 H      0.9152     1.0000     0.0848     0.9888     0.9382     0.0507
 24 H      0.9118     1.0000     0.0882     0.9797     0.9246     0.0551
 25 H      0.9008     1.0000     0.0992     0.9804     0.9286     0.0517
 26 H      0.9172     1.0000     0.0828     0.9851     0.9301     0.0550
 27 H      0.8980     1.0000     0.1020     0.9830     0.9320     0.0510
 28 H      0.9286     1.0000     0.0714     0.9883     0.9357     0.0525
 29 H      0.9144     1.0000     0.0856     0.9898     0.9406     0.0493
 30 C      6.2071     6.0000    -0.2071     4.0263     3.6999     0.3264
 31 C      6.2233     6.0000    -0.2233     3.9880     3.6530     0.3349
 32 C      6.1232     6.0000    -0.1232     3.9785     3.6564     0.3221
 33 C      6.1294     6.0000    -0.1294     4.0639     3.7457     0.3182
 34 C      6.1062     6.0000    -0.1062     4.0094     3.6872     0.3222
 35 H      0.9161     1.0000     0.0839     0.9878     0.9333     0.0544
 36 H      0.9004     1.0000     0.0996     0.9824     0.9331     0.0494
 37 H      0.9050     1.0000     0.0950     0.9864     0.9348     0.0516
 38 H      0.9133     1.0000     0.0867     0.9615     0.9061     0.0554
 39 H      0.9137     1.0000     0.0863     0.9801     0.9281     0.0520
 40 H      0.9404     1.0000     0.0596     0.9995     0.9468     0.0528
 41 H      0.9088     1.0000     0.0912     0.9812     0.9303     0.0509
 42 H      0.9477     1.0000     0.0523     0.9965     0.9413     0.0552
 43 H      0.9120     1.0000     0.0880     0.9857     0.9354     0.0502
 44 H      0.9418     1.0000     0.0582     0.9925     0.9363     0.0562
 45 C      6.1685     6.0000    -0.1685     4.0108     3.6935     0.3174
 46 C      6.1356     6.0000    -0.1356     3.9721     3.6494     0.3228
 47 C      6.1702     6.0000    -0.1702     3.9953     3.6729     0.3224
 48 C      6.1768     6.0000    -0.1768     4.0059     3.6873     0.3187
 49 C      6.1706     6.0000    -0.1706     4.0051     3.6844     0.3208
 50 H      0.9179     1.0000     0.0821     0.9842     0.9298     0.0543
 51 H      0.9059     1.0000     0.0941     0.9821     0.9313     0.0509
 52 H      0.9184     1.0000     0.0816     0.9876     0.9357     0.0519
 53 H      0.9673     1.0000     0.0327     1.0168     0.9608     0.0560
 54 H      0.9105     1.0000     0.0895     0.9793     0.9232     0.0561
 55 H      0.9173     1.0000     0.0827     0.9907     0.9413     0.0493
 56 H      0.9108     1.0000     0.0892     0.9846     0.9350     0.0496
 57 H      0.9116     1.0000     0.0884     0.9823     0.9281     0.0541
 58 H      0.9096     1.0000     0.0904     0.9811     0.9290     0.0521
 59 H      0.9062     1.0000     0.0938     0.9806     0.9288     0.0518
 60 C      6.1588     6.0000    -0.1588     3.9952     3.6723     0.3229
 61 C      6.1880     6.0000    -0.1880     3.9858     3.6632     0.3226
 62 C      6.1494     6.0000    -0.1494     3.9990     3.6764     0.3226
 63 C      6.1607     6.0000    -0.1607     4.0117     3.6890     0.3227
 64 C      6.1941     6.0000    -0.1941     4.0200     3.6933     0.3267
 65 H      0.8966     1.0000     0.1034     0.9786     0.9277     0.0510
 66 H      0.9218     1.0000     0.0782     0.9873     0.9338     0.0535
 67 H      0.9028     1.0000     0.0972     0.9796     0.9282     0.0515
 68 H      0.9313     1.0000     0.0687     0.9864     0.9304     0.0560
 69 H      0.9372     1.0000     0.0628     0.9987     0.9435     0.0552
 70 H      0.9081     1.0000     0.0919     0.9817     0.9316     0.0501
 71 H      0.9193     1.0000     0.0807     0.9832     0.9282     0.0550
 72 H      0.8995     1.0000     0.1005     0.9861     0.9362     0.0500
 73 H      0.9079     1.0000     0.0921     0.9816     0.9296     0.0521
 74 H      0.9154     1.0000     0.0846     0.9861     0.9331     0.0531
 75 C      6.2102     6.0000    -0.2102     4.0165     3.6921     0.3243
 76 C      6.2001     6.0000    -0.2001     4.0248     3.7029     0.3219
 77 C      6.1018     6.0000    -0.1018     3.9906     3.6777     0.3129
 78 C      6.2214     6.0000    -0.2214     4.0311     3.7063     0.3247
 79 C      6.0865     6.0000    -0.0865     3.9345     3.6157     0.3188
 80 H      0.9060     1.0000     0.0940     0.9789     0.9287     0.0502
 81 H      0.9201     1.0000     0.0799     0.9818     0.9279     0.0539
 82 H      0.9069     1.0000     0.0931     0.9865     0.9367     0.0498
 83 H      0.9150     1.0000     0.0850     0.9850     0.9317     0.0534
 84 H      0.9156     1.0000     0.0844     0.9860     0.9344     0.0516
 85 H      0.9144     1.0000     0.0856     0.9870     0.9355     0.0515
 86 H      0.9073     1.0000     0.0927     0.9835     0.9303     0.0533
 87 H      0.9136     1.0000     0.0864     0.9808     0.9275     0.0533
 88 H      0.9187     1.0000     0.0813     0.9878     0.9363     0.0514
 89 H      0.9542     1.0000     0.0458     1.0132     0.9566     0.0566

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9031 B(  0-C ,  4-C ) :   0.9191 B(  0-C ,  5-H ) :   0.9537 
B(  0-C ,  6-H ) :   0.9469 B(  1-C ,  2-C ) :   0.9114 B(  1-C ,  7-H ) :   0.9403 
B(  1-C ,  8-H ) :   0.9435 B(  2-C ,  3-C ) :   0.8855 B(  2-C ,  9-H ) :   0.9536 
B(  2-C , 10-H ) :   0.9563 B(  3-C ,  4-C ) :   0.9256 B(  3-C , 11-H ) :   0.9527 
B(  3-C , 12-H ) :   0.9550 B(  4-C , 13-H ) :   0.9535 B(  4-C , 14-H ) :   0.9509 
B( 15-C , 16-C ) :   0.9110 B( 15-C , 19-C ) :   0.9106 B( 15-C , 20-H ) :   0.9458 
B( 15-C , 21-H ) :   0.9433 B( 16-C , 17-C ) :   0.8900 B( 16-C , 22-H ) :   0.9598 
B( 16-C , 23-H ) :   0.9545 B( 17-C , 18-C ) :   0.9114 B( 17-C , 24-H ) :   0.9557 
B( 17-C , 25-H ) :   0.9482 B( 18-C , 19-C ) :   0.8975 B( 18-C , 26-H ) :   0.9535 
B( 18-C , 27-H ) :   0.9444 B( 19-C , 28-H ) :   0.9586 B( 19-C , 29-H ) :   0.9563 
B( 30-C , 31-C ) :   0.9162 B( 30-C , 34-C ) :   0.9074 B( 30-C , 35-H ) :   0.9480 
B( 30-C , 36-H ) :   0.9546 B( 31-C , 32-C ) :   0.8821 B( 31-C , 37-H ) :   0.9471 
B( 31-C , 38-H ) :   0.9453 B( 32-C , 33-C ) :   0.9190 B( 32-C , 39-H ) :   0.9446 
B( 32-C , 40-H ) :   0.9558 B( 33-C , 34-C ) :   0.9276 B( 33-C , 41-H ) :   0.9543 
B( 33-C , 42-H ) :   0.9498 B( 34-C , 43-H ) :   0.9542 B( 34-C , 44-H ) :   0.9459 
B( 45-C , 46-C ) :   0.9110 B( 45-C , 49-C ) :   0.9042 B( 45-C , 50-H ) :   0.9483 
B( 45-C , 51-H ) :   0.9517 B( 46-C , 47-C ) :   0.8933 B( 46-C , 52-H ) :   0.9500 
B( 46-C , 53-H ) :   0.9554 B( 47-C , 48-C ) :   0.9098 B( 47-C , 54-H ) :   0.9396 
B( 47-C , 55-H ) :   0.9637 B( 48-C , 49-C ) :   0.9119 B( 48-C , 56-H ) :   0.9566 
B( 48-C , 57-H ) :   0.9438 B( 49-C , 58-H ) :   0.9533 B( 49-C , 59-H ) :   0.9515 
B( 60-C , 61-C ) :   0.8994 B( 60-C , 64-C ) :   0.9101 B( 60-C , 65-H ) :   0.9436 
B( 60-C , 66-H ) :   0.9597 B( 61-C , 62-C ) :   0.9103 B( 61-C , 67-H ) :   0.9486 
B( 61-C , 68-H ) :   0.9459 B( 62-C , 63-C ) :   0.9081 B( 62-C , 69-H ) :   0.9506 
B( 62-C , 70-H ) :   0.9455 B( 63-C , 64-C ) :   0.9143 B( 63-C , 71-H ) :   0.9540 
B( 63-C , 72-H ) :   0.9496 B( 64-C , 73-H ) :   0.9487 B( 64-C , 74-H ) :   0.9468 
B( 75-C , 76-C ) :   0.9099 B( 75-C , 79-C ) :   0.8841 B( 75-C , 80-H ) :   0.9583 
B( 75-C , 81-H ) :   0.9587 B( 76-C , 77-C ) :   0.9117 B( 76-C , 82-H ) :   0.9584 
B( 76-C , 83-H ) :   0.9525 B( 77-C , 78-C ) :   0.9122 B( 77-C , 84-H ) :   0.9542 
B( 77-C , 85-H ) :   0.9536 B( 78-C , 79-C ) :   0.8963 B( 78-C , 86-H ) :   0.9507 
B( 78-C , 87-H ) :   0.9510 B( 79-C , 88-H ) :   0.9479 B( 79-C , 89-H ) :   0.9582 



                *******************************************
                * 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 :   -0.219535
   1 C :   -0.186175
   2 C :   -0.156450
   3 C :   -0.240252
   4 C :   -0.186424
   5 H :    0.107360
   6 H :    0.115970
   7 H :    0.040007
   8 H :    0.082293
   9 H :    0.043617
  10 H :    0.103668
  11 H :    0.117002
  12 H :    0.115583
  13 H :    0.123088
  14 H :    0.107482
  15 C :   -0.185116
  16 C :   -0.205503
  17 C :   -0.261048
  18 C :   -0.211242
  19 C :   -0.220395
  20 H :    0.120243
  21 H :    0.066804
  22 H :    0.105169
  23 H :    0.109675
  24 H :    0.114450
  25 H :    0.122861
  26 H :    0.108067
  27 H :    0.121321
  28 H :    0.101176
  29 H :    0.110940
  30 C :   -0.237865
  31 C :   -0.271426
  32 C :   -0.193641
  33 C :   -0.173779
  34 C :   -0.178370
  35 H :    0.111306
  36 H :    0.122936
  37 H :    0.117926
  38 H :    0.108107
  39 H :    0.108765
  40 H :    0.096877
  41 H :    0.113638
  42 H :    0.084126
  43 H :    0.111586
  44 H :    0.089329
  45 C :   -0.221084
  46 C :   -0.197038
  47 C :   -0.215881
  48 C :   -0.225618
  49 C :   -0.222359
  50 H :    0.115049
  51 H :    0.116394
  52 H :    0.105962
  53 H :    0.068629
  54 H :    0.111096
  55 H :    0.110281
  56 H :    0.113976
  57 H :    0.112753
  58 H :    0.113477
  59 H :    0.120168
  60 C :   -0.206931
  61 C :   -0.235823
  62 C :   -0.212999
  63 C :   -0.207036
  64 C :   -0.240401
  65 H :    0.124247
  66 H :    0.104583
  67 H :    0.121839
  68 H :    0.098484
  69 H :    0.096337
  70 H :    0.116180
  71 H :    0.104484
  72 H :    0.123009
  73 H :    0.115186
  74 H :    0.108522
  75 C :   -0.254620
  76 C :   -0.249593
  77 C :   -0.159441
  78 C :   -0.264467
  79 C :   -0.158126
  80 H :    0.119827
  81 H :    0.107109
  82 H :    0.118965
  83 H :    0.110669
  84 H :    0.108997
  85 H :    0.109587
  86 H :    0.118869
  87 H :    0.111279
  88 H :    0.106591
  89 H :    0.084715
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.266494
   1 C :   -0.260231
   2 C :   -0.293893
   3 C :   -0.257974
   4 C :   -0.269208
   5 H :    0.129856
   6 H :    0.136880
   7 H :    0.149152
   8 H :    0.134741
   9 H :    0.134631
  10 H :    0.139072
  11 H :    0.134627
  12 H :    0.133083
  13 H :    0.140225
  14 H :    0.134578
  15 C :   -0.266479
  16 C :   -0.270201
  17 C :   -0.289991
  18 C :   -0.254860
  19 C :   -0.256019
  20 H :    0.130177
  21 H :    0.143118
  22 H :    0.133209
  23 H :    0.132156
  24 H :    0.142301
  25 H :    0.134437
  26 H :    0.137387
  27 H :    0.133493
  28 H :    0.128429
  29 H :    0.123610
  30 C :   -0.252250
  31 C :   -0.269154
  32 C :   -0.285941
  33 C :   -0.270057
  34 C :   -0.263495
  35 H :    0.135684
  36 H :    0.121591
  37 H :    0.135039
  38 H :    0.126486
  39 H :    0.137811
  40 H :    0.133076
  41 H :    0.137548
  42 H :    0.138863
  43 H :    0.128838
  44 H :    0.130533
  45 C :   -0.275855
  46 C :   -0.267863
  47 C :   -0.256580
  48 C :   -0.268678
  49 C :   -0.267897
  50 H :    0.143699
  51 H :    0.136599
  52 H :    0.132784
  53 H :    0.126231
  54 H :    0.144875
  55 H :    0.117490
  56 H :    0.126404
  57 H :    0.139615
  58 H :    0.134522
  59 H :    0.132487
  60 C :   -0.257308
  61 C :   -0.281875
  62 C :   -0.265325
  63 C :   -0.257432
  64 C :   -0.258668
  65 H :    0.128472
  66 H :    0.136199
  67 H :    0.132986
  68 H :    0.136670
  69 H :    0.133567
  70 H :    0.123605
  71 H :    0.140631
  72 H :    0.124923
  73 H :    0.130468
  74 H :    0.129871
  75 C :   -0.260948
  76 C :   -0.253170
  77 C :   -0.257119
  78 C :   -0.274555
  79 C :   -0.261149
  80 H :    0.121337
  81 H :    0.131878
  82 H :    0.119577
  83 H :    0.131411
  84 H :    0.134579
  85 H :    0.133509
  86 H :    0.139132
  87 H :    0.136361
  88 H :    0.128940
  89 H :    0.131215

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.758640  s :     2.758640
      pz      :     1.002228  p :     3.029532
      px      :     1.003242
      py      :     1.024061
      dz2     :     0.090091  d :     0.427890
      dxz     :     0.088072
      dyz     :     0.097446
      dx2y2   :     0.111161
      dxy     :     0.041120
      f0      :     0.009585  f :     0.050432
      f+1     :     0.006704
      f-1     :     0.006293
      f+2     :     0.008251
      f-2     :     0.009378
      f+3     :     0.004990
      f-3     :     0.005230
  1 C s       :     2.777443  s :     2.777443
      pz      :     0.990025  p :     3.007593
      px      :     1.007347
      py      :     1.010220
      dz2     :     0.072570  d :     0.426148
      dxz     :     0.098745
      dyz     :     0.090404
      dx2y2   :     0.089286
      dxy     :     0.075143
      f0      :     0.007322  f :     0.049047
      f+1     :     0.009014
      f-1     :     0.005873
      f+2     :     0.005444
      f-2     :     0.007425
      f+3     :     0.008579
      f-3     :     0.005390
  2 C s       :     2.759850  s :     2.759850
      pz      :     1.010339  p :     3.016978
      px      :     0.999875
      py      :     1.006765
      dz2     :     0.095428  d :     0.463927
      dxz     :     0.103664
      dyz     :     0.100660
      dx2y2   :     0.059301
      dxy     :     0.104875
      f0      :     0.007925  f :     0.053137
      f+1     :     0.011319
      f-1     :     0.005722
      f+2     :     0.009772
      f-2     :     0.006166
      f+3     :     0.007054
      f-3     :     0.005180
  3 C s       :     2.772385  s :     2.772385
      pz      :     1.016029  p :     3.017485
      px      :     0.985040
      py      :     1.016417
      dz2     :     0.092206  d :     0.419165
      dxz     :     0.107384
      dyz     :     0.061707
      dx2y2   :     0.087426
      dxy     :     0.070442
      f0      :     0.008274  f :     0.048940
      f+1     :     0.008689
      f-1     :     0.007733
      f+2     :     0.005076
      f-2     :     0.007273
      f+3     :     0.004838
      f-3     :     0.007057
  4 C s       :     2.758944  s :     2.758944
      pz      :     1.004920  p :     3.012240
      px      :     0.989293
      py      :     1.018027
      dz2     :     0.119327  d :     0.448162
      dxz     :     0.076570
      dyz     :     0.053009
      dx2y2   :     0.094471
      dxy     :     0.104785
      f0      :     0.006002  f :     0.049862
      f+1     :     0.005420
      f-1     :     0.007983
      f+2     :     0.009292
      f-2     :     0.006033
      f+3     :     0.008672
      f-3     :     0.006460
  5 H s       :     0.801806  s :     0.801806
      pz      :     0.019945  p :     0.068338
      px      :     0.015807
      py      :     0.032586
  6 H s       :     0.795465  s :     0.795465
      pz      :     0.018767  p :     0.067655
      px      :     0.034342
      py      :     0.014545
  7 H s       :     0.791640  s :     0.791640
      pz      :     0.024561  p :     0.059208
      px      :     0.013960
      py      :     0.020687
  8 H s       :     0.797107  s :     0.797107
      pz      :     0.016975  p :     0.068152
      px      :     0.017507
      py      :     0.033670
  9 H s       :     0.800842  s :     0.800842
      pz      :     0.023511  p :     0.064527
      px      :     0.016036
      py      :     0.024981
 10 H s       :     0.796377  s :     0.796377
      pz      :     0.014009  p :     0.064552
      px      :     0.025215
      py      :     0.025328
 11 H s       :     0.801875  s :     0.801875
      pz      :     0.013923  p :     0.063498
      px      :     0.014504
      py      :     0.035071
 12 H s       :     0.805022  s :     0.805022
      pz      :     0.022715  p :     0.061895
      px      :     0.021784
      py      :     0.017396
 13 H s       :     0.793055  s :     0.793055
      pz      :     0.015581  p :     0.066720
      px      :     0.019874
      py      :     0.031265
 14 H s       :     0.799467  s :     0.799467
      pz      :     0.034766  p :     0.065955
      px      :     0.015236
      py      :     0.015952
 15 C s       :     2.771491  s :     2.771491
      pz      :     1.006403  p :     3.017167
      px      :     0.994024
      py      :     1.016740
      dz2     :     0.095312  d :     0.427849
      dxz     :     0.088497
      dyz     :     0.092022
      dx2y2   :     0.084268
      dxy     :     0.067750
      f0      :     0.009829  f :     0.049971
      f+1     :     0.007509
      f-1     :     0.005609
      f+2     :     0.008386
      f-2     :     0.008549
      f+3     :     0.003789
      f-3     :     0.006300
 16 C s       :     2.762481  s :     2.762481
      pz      :     0.992476  p :     3.018719
      px      :     1.002380
      py      :     1.023863
      dz2     :     0.096241  d :     0.439326
      dxz     :     0.109054
      dyz     :     0.062790
      dx2y2   :     0.098398
      dxy     :     0.072843
      f0      :     0.007383  f :     0.049675
      f+1     :     0.007959
      f-1     :     0.006582
      f+2     :     0.004553
      f-2     :     0.008648
      f+3     :     0.007911
      f-3     :     0.006639
 17 C s       :     2.761119  s :     2.761119
      pz      :     0.999004  p :     3.033700
      px      :     0.999789
      py      :     1.034907
      dz2     :     0.107976  d :     0.444677
      dxz     :     0.082702
      dyz     :     0.093055
      dx2y2   :     0.074056
      dxy     :     0.086887
      f0      :     0.007909  f :     0.050495
      f+1     :     0.010229
      f-1     :     0.006892
      f+2     :     0.007222
      f-2     :     0.005541
      f+3     :     0.006003
      f-3     :     0.006699
 18 C s       :     2.780164  s :     2.780164
      pz      :     1.011299  p :     3.020016
      px      :     0.989903
      py      :     1.018814
      dz2     :     0.087954  d :     0.409102
      dxz     :     0.115887
      dyz     :     0.061678
      dx2y2   :     0.098555
      dxy     :     0.045028
      f0      :     0.007671  f :     0.045578
      f+1     :     0.007548
      f-1     :     0.007452
      f+2     :     0.005201
      f-2     :     0.006967
      f+3     :     0.004275
      f-3     :     0.006464
 19 C s       :     2.766052  s :     2.766052
      pz      :     1.015076  p :     3.023977
      px      :     0.986850
      py      :     1.022051
      dz2     :     0.094833  d :     0.418442
      dxz     :     0.073069
      dyz     :     0.075049
      dx2y2   :     0.076469
      dxy     :     0.099022
      f0      :     0.005049  f :     0.047548
      f+1     :     0.006670
      f-1     :     0.008394
      f+2     :     0.009026
      f-2     :     0.005413
      f+3     :     0.008348
      f-3     :     0.004649
 20 H s       :     0.802953  s :     0.802953
      pz      :     0.018408  p :     0.066870
      px      :     0.015744
      py      :     0.032718
 21 H s       :     0.799506  s :     0.799506
      pz      :     0.013474  p :     0.057377
      px      :     0.027548
      py      :     0.016355
 22 H s       :     0.803959  s :     0.803959
      pz      :     0.029345  p :     0.062832
      px      :     0.016453
      py      :     0.017034
 23 H s       :     0.797210  s :     0.797210
      pz      :     0.017208  p :     0.070634
      px      :     0.016871
      py      :     0.036555
 24 H s       :     0.794673  s :     0.794673
      pz      :     0.027703  p :     0.063027
      px      :     0.014647
      py      :     0.020676
 25 H s       :     0.799061  s :     0.799061
      pz      :     0.015092  p :     0.066502
      px      :     0.030158
      py      :     0.021252
 26 H s       :     0.798971  s :     0.798971
      pz      :     0.013347  p :     0.063642
      px      :     0.014348
      py      :     0.035947
 27 H s       :     0.802911  s :     0.802911
      pz      :     0.022199  p :     0.063596
      px      :     0.026346
      py      :     0.015051
 28 H s       :     0.803997  s :     0.803997
      pz      :     0.016134  p :     0.067574
      px      :     0.022841
      py      :     0.028598
 29 H s       :     0.803265  s :     0.803265
      pz      :     0.033438  p :     0.073124
      px      :     0.017141
      py      :     0.022545
 30 C s       :     2.781628  s :     2.781628
      pz      :     1.037784  p :     3.022731
      px      :     0.994757
      py      :     0.990190
      dz2     :     0.057656  d :     0.403681
      dxz     :     0.090795
      dyz     :     0.061264
      dx2y2   :     0.101707
      dxy     :     0.092260
      f0      :     0.004578  f :     0.044210
      f+1     :     0.004746
      f-1     :     0.004107
      f+2     :     0.006311
      f-2     :     0.005958
      f+3     :     0.007647
      f-3     :     0.010864
 31 C s       :     2.783674  s :     2.783674
      pz      :     1.021382  p :     3.032289
      px      :     1.003865
      py      :     1.007042
      dz2     :     0.060576  d :     0.407353
      dxz     :     0.070801
      dyz     :     0.082737
      dx2y2   :     0.089054
      dxy     :     0.104185
      f0      :     0.006072  f :     0.045838
      f+1     :     0.004301
      f-1     :     0.004507
      f+2     :     0.004292
      f-2     :     0.006552
      f+3     :     0.010629
      f-3     :     0.009485
 32 C s       :     2.761669  s :     2.761669
      pz      :     1.019854  p :     3.026475
      px      :     0.998169
      py      :     1.008451
      dz2     :     0.056711  d :     0.446454
      dxz     :     0.081604
      dyz     :     0.090335
      dx2y2   :     0.103064
      dxy     :     0.114738
      f0      :     0.006233  f :     0.051343
      f+1     :     0.004721
      f-1     :     0.005103
      f+2     :     0.006780
      f-2     :     0.006483
      f+3     :     0.013244
      f-3     :     0.008779
 33 C s       :     2.767274  s :     2.767274
      pz      :     1.016742  p :     3.022603
      px      :     0.992472
      py      :     1.013389
      dz2     :     0.050017  d :     0.429872
      dxz     :     0.096036
      dyz     :     0.075228
      dx2y2   :     0.104846
      dxy     :     0.103744
      f0      :     0.005554  f :     0.050308
      f+1     :     0.005787
      f-1     :     0.005062
      f+2     :     0.007331
      f-2     :     0.004356
      f+3     :     0.012912
      f-3     :     0.009305
 34 C s       :     2.775609  s :     2.775609
      pz      :     1.029307  p :     3.027537
      px      :     0.998255
      py      :     0.999975
      dz2     :     0.051749  d :     0.414050
      dxz     :     0.065946
      dyz     :     0.095175
      dx2y2   :     0.103525
      dxy     :     0.097656
      f0      :     0.004274  f :     0.046299
      f+1     :     0.004292
      f-1     :     0.005352
      f+2     :     0.006911
      f-2     :     0.005890
      f+3     :     0.008799
      f-3     :     0.010782
 35 H s       :     0.800475  s :     0.800475
      pz      :     0.023867  p :     0.063841
      px      :     0.025956
      py      :     0.014017
 36 H s       :     0.806861  s :     0.806861
      pz      :     0.034825  p :     0.071547
      px      :     0.021064
      py      :     0.015658
 37 H s       :     0.799831  s :     0.799831
      pz      :     0.025509  p :     0.065130
      px      :     0.016983
      py      :     0.022637
 38 H s       :     0.806256  s :     0.806256
      pz      :     0.034729  p :     0.067258
      px      :     0.015050
      py      :     0.017479
 39 H s       :     0.797514  s :     0.797514
      pz      :     0.031572  p :     0.064675
      px      :     0.016828
      py      :     0.016275
 40 H s       :     0.798614  s :     0.798614
      pz      :     0.026794  p :     0.068310
      px      :     0.023238
      py      :     0.018278
 41 H s       :     0.795449  s :     0.795449
      pz      :     0.031046  p :     0.067003
      px      :     0.017843
      py      :     0.018113
 42 H s       :     0.798117  s :     0.798117
      pz      :     0.026754  p :     0.063020
      px      :     0.021497
      py      :     0.014770
 43 H s       :     0.800999  s :     0.800999
      pz      :     0.027338  p :     0.070163
      px      :     0.016756
      py      :     0.026069
 44 H s       :     0.807339  s :     0.807339
      pz      :     0.031445  p :     0.062127
      px      :     0.013219
      py      :     0.017464
 45 C s       :     2.763088  s :     2.763088
      pz      :     1.008790  p :     3.025414
      px      :     0.999798
      py      :     1.016826
      dz2     :     0.101230  d :     0.435897
      dxz     :     0.102295
      dyz     :     0.085316
      dx2y2   :     0.086111
      dxy     :     0.060946
      f0      :     0.011717  f :     0.051455
      f+1     :     0.007192
      f-1     :     0.005733
      f+2     :     0.007667
      f-2     :     0.010102
      f+3     :     0.003450
      f-3     :     0.005595
 46 C s       :     2.770684  s :     2.770684
      pz      :     1.019586  p :     3.022786
      px      :     0.985174
      py      :     1.018026
      dz2     :     0.089075  d :     0.425795
      dxz     :     0.078196
      dyz     :     0.087104
      dx2y2   :     0.074871
      dxy     :     0.096550
      f0      :     0.007005  f :     0.048598
      f+1     :     0.007056
      f-1     :     0.007366
      f+2     :     0.009705
      f-2     :     0.005266
      f+3     :     0.007644
      f-3     :     0.004554
 47 C s       :     2.779415  s :     2.779415
      pz      :     1.008169  p :     3.019227
      px      :     0.981228
      py      :     1.029830
      dz2     :     0.085988  d :     0.411683
      dxz     :     0.110459
      dyz     :     0.074840
      dx2y2   :     0.083234
      dxy     :     0.057163
      f0      :     0.008273  f :     0.046255
      f+1     :     0.007819
      f-1     :     0.007282
      f+2     :     0.004569
      f-2     :     0.007171
      f+3     :     0.004306
      f-3     :     0.006835
 48 C s       :     2.772247  s :     2.772247
      pz      :     1.011541  p :     3.026300
      px      :     1.001197
      py      :     1.013562
      dz2     :     0.095004  d :     0.421313
      dxz     :     0.083969
      dyz     :     0.085587
      dx2y2   :     0.062817
      dxy     :     0.093937
      f0      :     0.007884  f :     0.048817
      f+1     :     0.011518
      f-1     :     0.006244
      f+2     :     0.007478
      f-2     :     0.004595
      f+3     :     0.005412
      f-3     :     0.005687
 49 C s       :     2.763925  s :     2.763925
      pz      :     0.991723  p :     3.023682
      px      :     0.999783
      py      :     1.032176
      dz2     :     0.085474  d :     0.432679
      dxz     :     0.101228
      dyz     :     0.089281
      dx2y2   :     0.080229
      dxy     :     0.076468
      f0      :     0.006348  f :     0.047610
      f+1     :     0.009899
      f-1     :     0.005321
      f+2     :     0.005456
      f-2     :     0.007490
      f+3     :     0.008338
      f-3     :     0.004757
 50 H s       :     0.792689  s :     0.792689
      pz      :     0.016467  p :     0.063612
      px      :     0.029039
      py      :     0.018106
 51 H s       :     0.799279  s :     0.799279
      pz      :     0.016947  p :     0.064122
      px      :     0.014755
      py      :     0.032421
 52 H s       :     0.799340  s :     0.799340
      pz      :     0.028010  p :     0.067876
      px      :     0.015538
      py      :     0.024327
 53 H s       :     0.806609  s :     0.806609
      pz      :     0.015805  p :     0.067161
      px      :     0.021235
      py      :     0.030120
 54 H s       :     0.801071  s :     0.801071
      pz      :     0.018369  p :     0.054054
      px      :     0.019433
      py      :     0.016252
 55 H s       :     0.805333  s :     0.805333
      pz      :     0.018989  p :     0.077177
      px      :     0.019040
      py      :     0.039148
 56 H s       :     0.804101  s :     0.804101
      pz      :     0.015851  p :     0.069495
      px      :     0.029083
      py      :     0.024560
 57 H s       :     0.801489  s :     0.801489
      pz      :     0.016431  p :     0.058895
      px      :     0.013442
      py      :     0.029022
 58 H s       :     0.799135  s :     0.799135
      pz      :     0.019692  p :     0.066342
      px      :     0.017018
      py      :     0.029633
 59 H s       :     0.798053  s :     0.798053
      pz      :     0.030218  p :     0.069460
      px      :     0.016869
      py      :     0.022372
 60 C s       :     2.789559  s :     2.789559
      pz      :     1.028358  p :     3.026972
      px      :     0.989830
      py      :     1.008784
      dz2     :     0.070758  d :     0.397019
      dxz     :     0.065807
      dyz     :     0.074693
      dx2y2   :     0.093218
      dxy     :     0.092543
      f0      :     0.004727  f :     0.043759
      f+1     :     0.004009
      f-1     :     0.003635
      f+2     :     0.007306
      f-2     :     0.008488
      f+3     :     0.007094
      f-3     :     0.008499
 61 C s       :     2.775634  s :     2.775634
      pz      :     1.022926  p :     3.029244
      px      :     0.997686
      py      :     1.008632
      dz2     :     0.043450  d :     0.429353
      dxz     :     0.110780
      dyz     :     0.074273
      dx2y2   :     0.101259
      dxy     :     0.099591
      f0      :     0.003957  f :     0.047644
      f+1     :     0.005256
      f-1     :     0.006909
      f+2     :     0.005562
      f-2     :     0.006387
      f+3     :     0.007912
      f-3     :     0.011662
 62 C s       :     2.780788  s :     2.780788
      pz      :     1.028194  p :     3.030320
      px      :     0.993571
      py      :     1.008555
      dz2     :     0.043086  d :     0.409221
      dxz     :     0.072761
      dyz     :     0.103058
      dx2y2   :     0.090901
      dxy     :     0.099416
      f0      :     0.003479  f :     0.044996
      f+1     :     0.007005
      f-1     :     0.005070
      f+2     :     0.004266
      f-2     :     0.006460
      f+3     :     0.009562
      f-3     :     0.009155
 63 C s       :     2.792656  s :     2.792656
      pz      :     1.020708  p :     3.024238
      px      :     0.996939
      py      :     1.006590
      dz2     :     0.102341  d :     0.397548
      dxz     :     0.039977
      dyz     :     0.060428
      dx2y2   :     0.090978
      dxy     :     0.103825
      f0      :     0.005811  f :     0.042991
      f+1     :     0.003295
      f-1     :     0.005182
      f+2     :     0.006761
      f-2     :     0.006470
      f+3     :     0.007805
      f-3     :     0.007666
 64 C s       :     2.797210  s :     2.797210
      pz      :     1.027994  p :     3.024899
      px      :     0.991243
      py      :     1.005662
      dz2     :     0.049248  d :     0.394032
      dxz     :     0.091069
      dyz     :     0.079044
      dx2y2   :     0.095905
      dxy     :     0.078767
      f0      :     0.003628  f :     0.042526
      f+1     :     0.006202
      f-1     :     0.006366
      f+2     :     0.005971
      f-2     :     0.003946
      f+3     :     0.008858
      f-3     :     0.007555
 65 H s       :     0.806417  s :     0.806417
      pz      :     0.035189  p :     0.065112
      px      :     0.013617
      py      :     0.016305
 66 H s       :     0.798703  s :     0.798703
      pz      :     0.021573  p :     0.065098
      px      :     0.017476
      py      :     0.026049
 67 H s       :     0.802108  s :     0.802108
      pz      :     0.025658  p :     0.064906
      px      :     0.025221
      py      :     0.014026
 68 H s       :     0.800302  s :     0.800302
      pz      :     0.027839  p :     0.063028
      px      :     0.019469
      py      :     0.015721
 69 H s       :     0.803705  s :     0.803705
      pz      :     0.026892  p :     0.062729
      px      :     0.017623
      py      :     0.018214
 70 H s       :     0.805696  s :     0.805696
      pz      :     0.028526  p :     0.070699
      px      :     0.016440
      py      :     0.025733
 71 H s       :     0.799688  s :     0.799688
      pz      :     0.033866  p :     0.059681
      px      :     0.012627
      py      :     0.013188
 72 H s       :     0.806434  s :     0.806434
      pz      :     0.016344  p :     0.068643
      px      :     0.032657
      py      :     0.019641
 73 H s       :     0.805352  s :     0.805352
      pz      :     0.022941  p :     0.064180
      px      :     0.015276
      py      :     0.025963
 74 H s       :     0.806954  s :     0.806954
      pz      :     0.027223  p :     0.063175
      px      :     0.022551
      py      :     0.013402
 75 C s       :     2.777826  s :     2.777826
      pz      :     1.046222  p :     3.028789
      px      :     0.990900
      py      :     0.991668
      dz2     :     0.050656  d :     0.410053
      dxz     :     0.074341
      dyz     :     0.082397
      dx2y2   :     0.098886
      dxy     :     0.103773
      f0      :     0.004914  f :     0.044280
      f+1     :     0.004061
      f-1     :     0.004245
      f+2     :     0.006521
      f-2     :     0.006515
      f+3     :     0.008268
      f-3     :     0.009756
 76 C s       :     2.779594  s :     2.779594
      pz      :     1.056029  p :     3.036150
      px      :     0.982445
      py      :     0.997677
      dz2     :     0.036792  d :     0.394479
      dxz     :     0.106902
      dyz     :     0.065304
      dx2y2   :     0.091208
      dxy     :     0.094272
      f0      :     0.003550  f :     0.042947
      f+1     :     0.004948
      f-1     :     0.004719
      f+2     :     0.006020
      f-2     :     0.005876
      f+3     :     0.010287
      f-3     :     0.007547
 77 C s       :     2.776248  s :     2.776248
      pz      :     1.026289  p :     3.022949
      px      :     0.991460
      py      :     1.005201
      dz2     :     0.053293  d :     0.412029
      dxz     :     0.063294
      dyz     :     0.093945
      dx2y2   :     0.107033
      dxy     :     0.094464
      f0      :     0.005503  f :     0.045892
      f+1     :     0.004143
      f-1     :     0.004998
      f+2     :     0.006629
      f-2     :     0.005964
      f+3     :     0.010464
      f-3     :     0.008191
 78 C s       :     2.780656  s :     2.780656
      pz      :     1.021206  p :     3.026358
      px      :     1.000983
      py      :     1.004169
      dz2     :     0.051300  d :     0.420387
      dxz     :     0.098311
      dyz     :     0.068556
      dx2y2   :     0.097462
      dxy     :     0.104758
      f0      :     0.004424  f :     0.047154
      f+1     :     0.004630
      f-1     :     0.005726
      f+2     :     0.004885
      f-2     :     0.007488
      f+3     :     0.009490
      f-3     :     0.010509
 79 C s       :     2.780284  s :     2.780284
      pz      :     1.027801  p :     3.028928
      px      :     1.000775
      py      :     1.000353
      dz2     :     0.059428  d :     0.406235
      dxz     :     0.072374
      dyz     :     0.085745
      dx2y2   :     0.101258
      dxy     :     0.087430
      f0      :     0.005301  f :     0.045703
      f+1     :     0.004625
      f-1     :     0.005208
      f+2     :     0.007535
      f-2     :     0.004744
      f+3     :     0.007681
      f-3     :     0.010608
 80 H s       :     0.805139  s :     0.805139
      pz      :     0.025619  p :     0.073524
      px      :     0.020529
      py      :     0.027376
 81 H s       :     0.803283  s :     0.803283
      pz      :     0.031960  p :     0.064839
      px      :     0.016135
      py      :     0.016743
 82 H s       :     0.806123  s :     0.806123
      pz      :     0.029880  p :     0.074301
      px      :     0.024876
      py      :     0.019545
 83 H s       :     0.803540  s :     0.803540
      pz      :     0.027980  p :     0.065049
      px      :     0.023131
      py      :     0.013938
 84 H s       :     0.798611  s :     0.798611
      pz      :     0.026075  p :     0.066810
      px      :     0.014874
      py      :     0.025860
 85 H s       :     0.800581  s :     0.800581
      pz      :     0.032943  p :     0.065910
      px      :     0.014270
      py      :     0.018697
 86 H s       :     0.798951  s :     0.798951
      pz      :     0.022636  p :     0.061917
      px      :     0.023400
      py      :     0.015881
 87 H s       :     0.802353  s :     0.802353
      pz      :     0.029880  p :     0.061286
      px      :     0.018072
      py      :     0.013335
 88 H s       :     0.801310  s :     0.801310
      pz      :     0.035078  p :     0.069751
      px      :     0.017517
      py      :     0.017155
 89 H s       :     0.803477  s :     0.803477
      pz      :     0.024285  p :     0.065308
      px      :     0.015530
      py      :     0.025493


                      *****************************
                      * 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      6.2195     6.0000    -0.2195     4.0002     3.6844     0.3157
  1 C      6.1862     6.0000    -0.1862     3.9651     3.6365     0.3286
  2 C      6.1564     6.0000    -0.1564     3.9253     3.6082     0.3171
  3 C      6.2403     6.0000    -0.2403     4.0091     3.6903     0.3188
  4 C      6.1864     6.0000    -0.1864     4.0138     3.7001     0.3137
  5 H      0.8926     1.0000     0.1074     0.9786     0.9283     0.0503
  6 H      0.8840     1.0000     0.1160     0.9865     0.9370     0.0496
  7 H      0.9600     1.0000     0.0400     1.0112     0.9510     0.0602
  8 H      0.9177     1.0000     0.0823     0.9923     0.9393     0.0530
  9 H      0.9564     1.0000     0.0436     1.0120     0.9556     0.0564
 10 H      0.8963     1.0000     0.1037     0.9877     0.9350     0.0528
 11 H      0.8830     1.0000     0.1170     0.9773     0.9267     0.0507
 12 H      0.8844     1.0000     0.1156     0.9763     0.9244     0.0519
 13 H      0.8769     1.0000     0.1231     0.9771     0.9274     0.0497
 14 H      0.8925     1.0000     0.1075     0.9798     0.9296     0.0503
 15 C      6.1851     6.0000    -0.1851     3.9695     3.6553     0.3142
 16 C      6.2055     6.0000    -0.2055     3.9741     3.6617     0.3124
 17 C      6.2610     6.0000    -0.2610     3.9868     3.6696     0.3172
 18 C      6.2112     6.0000    -0.2112     3.9873     3.6676     0.3196
 19 C      6.2204     6.0000    -0.2204     3.9930     3.6787     0.3142
 20 H      0.8798     1.0000     0.1202     0.9756     0.9268     0.0487
 21 H      0.9332     1.0000     0.0668     1.0039     0.9447     0.0592
 22 H      0.8948     1.0000     0.1052     0.9835     0.9312     0.0523
 23 H      0.8903     1.0000     0.1097     0.9782     0.9287     0.0496
 24 H      0.8855     1.0000     0.1145     0.9715     0.9176     0.0539
 25 H      0.8771     1.0000     0.1229     0.9718     0.9212     0.0507
 26 H      0.8919     1.0000     0.1081     0.9810     0.9273     0.0537
 27 H      0.8787     1.0000     0.1213     0.9767     0.9267     0.0501
 28 H      0.8988     1.0000     0.1012     0.9817     0.9305     0.0512
 29 H      0.8891     1.0000     0.1109     0.9804     0.9323     0.0482
 30 C      6.2379     6.0000    -0.2379     3.9826     3.6607     0.3219
 31 C      6.2714     6.0000    -0.2714     3.9728     3.6429     0.3299
 32 C      6.1936     6.0000    -0.1936     3.9654     3.6477     0.3177
 33 C      6.1738     6.0000    -0.1738     4.0183     3.7044     0.3139
 34 C      6.1784     6.0000    -0.1784     4.0011     3.6829     0.3182
 35 H      0.8887     1.0000     0.1113     0.9796     0.9266     0.0531
 36 H      0.8771     1.0000     0.1229     0.9746     0.9263     0.0483
 37 H      0.8821     1.0000     0.1179     0.9809     0.9305     0.0504
 38 H      0.8919     1.0000     0.1081     0.9686     0.9147     0.0538
 39 H      0.8912     1.0000     0.1088     0.9745     0.9236     0.0509
 40 H      0.9031     1.0000     0.0969     0.9913     0.9402     0.0511
 41 H      0.8864     1.0000     0.1136     0.9745     0.9246     0.0498
 42 H      0.9159     1.0000     0.0841     0.9972     0.9436     0.0537
 43 H      0.8884     1.0000     0.1116     0.9762     0.9271     0.0491
 44 H      0.9107     1.0000     0.0893     0.9938     0.9391     0.0546
 45 C      6.2211     6.0000    -0.2211     3.9957     3.6827     0.3130
 46 C      6.1970     6.0000    -0.1970     3.9579     3.6395     0.3184
 47 C      6.2159     6.0000    -0.2159     3.9723     3.6544     0.3179
 48 C      6.2256     6.0000    -0.2256     3.9918     3.6774     0.3144
 49 C      6.2224     6.0000    -0.2224     3.9860     3.6692     0.3167
 50 H      0.8850     1.0000     0.1150     0.9757     0.9228     0.0529
 51 H      0.8836     1.0000     0.1164     0.9755     0.9256     0.0499
 52 H      0.8940     1.0000     0.1060     0.9792     0.9284     0.0507
 53 H      0.9314     1.0000     0.0686     1.0128     0.9584     0.0544
 54 H      0.8889     1.0000     0.1111     0.9732     0.9181     0.0551
 55 H      0.8897     1.0000     0.1103     0.9857     0.9376     0.0481
 56 H      0.8860     1.0000     0.1140     0.9761     0.9275     0.0485
 57 H      0.8872     1.0000     0.1128     0.9753     0.9222     0.0531
 58 H      0.8865     1.0000     0.1135     0.9724     0.9214     0.0510
 59 H      0.8798     1.0000     0.1202     0.9734     0.9229     0.0505
 60 C      6.2069     6.0000    -0.2069     3.9811     3.6623     0.3188
 61 C      6.2358     6.0000    -0.2358     3.9738     3.6558     0.3180
 62 C      6.2130     6.0000    -0.2130     3.9889     3.6703     0.3185
 63 C      6.2070     6.0000    -0.2070     3.9940     3.6755     0.3186
 64 C      6.2404     6.0000    -0.2404     4.0074     3.6848     0.3226
 65 H      0.8758     1.0000     0.1242     0.9727     0.9227     0.0500
 66 H      0.8954     1.0000     0.1046     0.9770     0.9246     0.0525
 67 H      0.8782     1.0000     0.1218     0.9719     0.9216     0.0503
 68 H      0.9015     1.0000     0.0985     0.9776     0.9230     0.0546
 69 H      0.9037     1.0000     0.0963     0.9904     0.9367     0.0537
 70 H      0.8838     1.0000     0.1162     0.9752     0.9261     0.0490
 71 H      0.8955     1.0000     0.1045     0.9746     0.9206     0.0540
 72 H      0.8770     1.0000     0.1230     0.9784     0.9295     0.0490
 73 H      0.8848     1.0000     0.1152     0.9731     0.9220     0.0511
 74 H      0.8915     1.0000     0.1085     0.9774     0.9254     0.0521
 75 C      6.2546     6.0000    -0.2546     3.9951     3.6749     0.3202
 76 C      6.2496     6.0000    -0.2496     4.0115     3.6935     0.3180
 77 C      6.1594     6.0000    -0.1594     3.9851     3.6759     0.3092
 78 C      6.2645     6.0000    -0.2645     4.0186     3.6985     0.3201
 79 C      6.1581     6.0000    -0.1581     3.9383     3.6235     0.3149
 80 H      0.8802     1.0000     0.1198     0.9711     0.9220     0.0491
 81 H      0.8929     1.0000     0.1071     0.9729     0.9201     0.0528
 82 H      0.8810     1.0000     0.1190     0.9760     0.9273     0.0487
 83 H      0.8893     1.0000     0.1107     0.9748     0.9225     0.0523
 84 H      0.8910     1.0000     0.1090     0.9780     0.9274     0.0505
 85 H      0.8904     1.0000     0.1096     0.9789     0.9284     0.0505
 86 H      0.8811     1.0000     0.1189     0.9748     0.9227     0.0521
 87 H      0.8887     1.0000     0.1113     0.9736     0.9214     0.0522
 88 H      0.8934     1.0000     0.1066     0.9795     0.9292     0.0502
 89 H      0.9153     1.0000     0.0847     0.9985     0.9436     0.0549

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9025 B(  0-C ,  4-C ) :   0.9355 B(  0-C ,  5-H ) :   0.9404 
B(  0-C ,  6-H ) :   0.9308 B(  1-C ,  2-C ) :   0.9162 B(  1-C ,  7-H ) :   0.9203 
B(  1-C ,  8-H ) :   0.9303 B(  2-C ,  3-C ) :   0.9013 B(  2-C ,  9-H ) :   0.9346 
B(  2-C , 10-H ) :   0.9427 B(  3-C ,  4-C ) :   0.9308 B(  3-C , 11-H ) :   0.9365 
B(  3-C , 12-H ) :   0.9365 B(  4-C , 13-H ) :   0.9375 B(  4-C , 14-H ) :   0.9348 
B( 15-C , 16-C ) :   0.9185 B( 15-C , 19-C ) :   0.9159 B( 15-C , 20-H ) :   0.9356 
B( 15-C , 21-H ) :   0.9290 B( 16-C , 17-C ) :   0.9029 B( 16-C , 22-H ) :   0.9457 
B( 16-C , 23-H ) :   0.9386 B( 17-C , 18-C ) :   0.9277 B( 17-C , 24-H ) :   0.9379 
B( 17-C , 25-H ) :   0.9319 B( 18-C , 19-C ) :   0.9015 B( 18-C , 26-H ) :   0.9393 
B( 18-C , 27-H ) :   0.9299 B( 19-C , 28-H ) :   0.9473 B( 19-C , 29-H ) :   0.9431 
B( 30-C , 31-C ) :   0.9144 B( 30-C , 34-C ) :   0.9166 B( 30-C , 35-H ) :   0.9305 
B( 30-C , 36-H ) :   0.9408 B( 31-C , 32-C ) :   0.8914 B( 31-C , 37-H ) :   0.9328 
B( 31-C , 38-H ) :   0.9352 B( 32-C , 33-C ) :   0.9217 B( 32-C , 39-H ) :   0.9280 
B( 32-C , 40-H ) :   0.9462 B( 33-C , 34-C ) :   0.9331 B( 33-C , 41-H ) :   0.9388 
B( 33-C , 42-H ) :   0.9357 B( 34-C , 43-H ) :   0.9383 B( 34-C , 44-H ) :   0.9321 
B( 45-C , 46-C ) :   0.9157 B( 45-C , 49-C ) :   0.9165 B( 45-C , 50-H ) :   0.9332 
B( 45-C , 51-H ) :   0.9382 B( 46-C , 47-C ) :   0.8969 B( 46-C , 52-H ) :   0.9346 
B( 46-C , 53-H ) :   0.9472 B( 47-C , 48-C ) :   0.9204 B( 47-C , 54-H ) :   0.9221 
B( 47-C , 55-H ) :   0.9560 B( 48-C , 49-C ) :   0.9185 B( 48-C , 56-H ) :   0.9443 
B( 48-C , 57-H ) :   0.9290 B( 49-C , 58-H ) :   0.9363 B( 49-C , 59-H ) :   0.9397 
B( 60-C , 61-C ) :   0.9107 B( 60-C , 64-C ) :   0.9172 B( 60-C , 65-H ) :   0.9323 
B( 60-C , 66-H ) :   0.9439 B( 61-C , 62-C ) :   0.9181 B( 61-C , 67-H ) :   0.9386 
B( 61-C , 68-H ) :   0.9284 B( 62-C , 63-C ) :   0.9158 B( 62-C , 69-H ) :   0.9358 
B( 62-C , 70-H ) :   0.9346 B( 63-C , 64-C ) :   0.9252 B( 63-C , 71-H ) :   0.9361 
B( 63-C , 72-H ) :   0.9381 B( 64-C , 73-H ) :   0.9358 B( 64-C , 74-H ) :   0.9339 
B( 75-C , 76-C ) :   0.9181 B( 75-C , 79-C ) :   0.8943 B( 75-C , 80-H ) :   0.9449 
B( 75-C , 81-H ) :   0.9430 B( 76-C , 77-C ) :   0.9203 B( 76-C , 82-H ) :   0.9456 
B( 76-C , 83-H ) :   0.9369 B( 77-C , 78-C ) :   0.9267 B( 77-C , 84-H ) :   0.9426 
B( 77-C , 85-H ) :   0.9396 B( 78-C , 79-C ) :   0.9091 B( 78-C , 86-H ) :   0.9356 
B( 78-C , 87-H ) :   0.9374 B( 79-C , 88-H ) :   0.9372 B( 79-C , 89-H ) :   0.9425 



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

Total time                : 1886.438 sec
Integral trafo            :   18.890 sec (  1.0%)
FC preparation            :   40.466 sec (  2.1%)
I/O of integrals          :    0.587 sec (  0.0%)
K(i,j) Operators          :  101.721 sec (  5.4%)
T(i,j) pair energies      :    9.194 sec (  0.5%)
V-calculation             :    0.136 sec (  0.0%)
V**(-1/2)                 :    0.920 sec (  0.0%)
Gamma(ia|P)               :   93.168 sec (  4.9%)
Gamma-Trafo               :    6.735 sec (  0.4%)
D(virtual)                :    2.747 sec (  0.1%)
D(internal)               :  271.047 sec ( 14.4%)
W(virtual)                :    5.486 sec (  0.3%)
W(internal)               :  534.248 sec ( 28.3%)
L(virtual)                :  105.230 sec (  5.6%)
L(internal)               :    3.359 sec (  0.2%)
G(D)                      :   25.736 sec (  1.4%)
G(Z)                      :   26.815 sec (  1.4%)
Z-Vector Solution         :   76.324 sec (  4.0%)
3-Index Derivative        :  140.103 sec (  7.4%)
2-Index Derivative        :    1.204 sec (  0.1%)
Separable Gradient (RIJ)  :   28.303 sec (  1.5%)
Separable Gradient (COSX) :  204.258 sec ( 10.8%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.276494265 Eh
---------------------------------------

The final MP2 gradient
  0:  -0.02096560   0.00227966   0.03582063
  1:   0.00581392  -0.00980965   0.01306638
  2:  -0.04055472  -0.00065978   0.03696355
  3:  -0.00105680   0.01293462  -0.01274966
  4:  -0.00089361  -0.03728661  -0.04013251
  5:   0.00071093   0.01433412   0.00054725
  6:   0.01151426  -0.00416860  -0.01028172
  7:   0.00407447   0.03184818  -0.02566555
  8:   0.01103547   0.00048101   0.01264268
  9:  -0.00483108   0.00787514  -0.00253563
 10:  -0.00059132  -0.00977963  -0.00362239
 11:   0.00931974   0.00536981  -0.00324908
 12:   0.01333172  -0.00264086   0.00463900
 13:   0.00855659  -0.00527528  -0.00288223
 14:   0.00711517  -0.00416735  -0.00766253
 15:   0.03481564  -0.03331915   0.02478580
 16:   0.01492481   0.01941313   0.01797763
 17:  -0.01990024  -0.01054423   0.03678281
 18:   0.01658315  -0.03557451  -0.02620839
 19:  -0.02008090  -0.00915053   0.00893563
 20:  -0.00115326   0.00676485   0.00199760
 21:  -0.02208412   0.02071618  -0.00523537
 22:   0.00459819   0.00110819  -0.01188570
 23:  -0.00733430   0.02289534   0.00891981
 24:   0.00465792  -0.01766519  -0.02100484
 25:   0.00540833   0.01789231  -0.01483979
 26:  -0.00905260   0.01110872   0.00581348
 27:   0.00734669   0.00418327   0.00649027
 28:  -0.00169550  -0.01120725  -0.00105338
 29:  -0.00724843   0.01208561  -0.03149938
 30:   0.00593450   0.00011553  -0.04952515
 31:  -0.03099128   0.02526641  -0.00105970
 32:  -0.00963011  -0.03700138   0.01864571
 33:   0.01223683   0.00245330  -0.00734591
 34:  -0.00059589   0.00553631  -0.01004372
 35:   0.00552046  -0.00427926   0.00418713
 36:  -0.00190319   0.00228692   0.02357708
 37:   0.01679428  -0.00973504  -0.01020642
 38:  -0.00555231  -0.00721124   0.00690332
 39:   0.01029491   0.00658160  -0.00204804
 40:   0.00914401  -0.01230356  -0.00374688
 41:   0.00365539   0.01549432   0.00060298
 42:  -0.01258683   0.01411002   0.00844429
 43:  -0.00543369   0.01533634   0.01265886
 44:   0.00403508  -0.01618800   0.01405111
 45:  -0.02239049   0.01139018   0.01585938
 46:   0.02411280  -0.00000312  -0.01794930
 47:   0.00564851  -0.06294518  -0.03775975
 48:  -0.01191342   0.03087967   0.00295288
 49:   0.01747582  -0.01396148   0.03761934
 50:   0.00496845  -0.01051604   0.00137725
 51:   0.00669113  -0.00243600   0.01619903
 52:   0.00668986   0.00418983  -0.01761378
 53:  -0.00196987   0.00326604   0.00333997
 54:  -0.02954131   0.02283683   0.01520598
 55:   0.01640710   0.04796984  -0.01011577
 56:   0.01516852  -0.00952576  -0.00284203
 57:  -0.01385233  -0.02231098  -0.00050821
 58:  -0.00383397  -0.01285319  -0.00969610
 59:  -0.01491728   0.01532390   0.00421413
 60:   0.01156470   0.01703984   0.03040477
 61:  -0.01704721  -0.00955010  -0.03835792
 62:   0.00997105   0.01011106   0.02813752
 63:  -0.02589983   0.01772049   0.03679202
 64:  -0.00834471   0.00185643  -0.01911817
 65:   0.00254025  -0.01041779   0.00307536
 66:   0.00143942   0.00308462  -0.00588288
 67:   0.00962469   0.00381142   0.00348683
 68:   0.00483396   0.00015210   0.00860707
 69:   0.01487676   0.00079252  -0.00668266
 70:  -0.00080730  -0.01083686  -0.01845796
 71:   0.00363945  -0.00269282  -0.01971890
 72:   0.00228131  -0.01205759  -0.00495230
 73:  -0.00117240  -0.00813850  -0.00340192
 74:  -0.00741998  -0.00150054   0.00661734
 75:   0.00133784  -0.00311028   0.02605674
 76:   0.01323360   0.02490613  -0.03367293
 77:  -0.02648453  -0.00828535  -0.00034318
 78:   0.02478806   0.00992369   0.00803895
 79:  -0.02099636   0.00152175  -0.01810677
 80:  -0.01079982   0.00931281  -0.03177615
 81:   0.00095619  -0.01692740   0.00405162
 82:  -0.00020472  -0.01402774   0.03615365
 83:   0.01429796   0.01058727  -0.00995539
 84:   0.00928649  -0.00724030   0.00021232
 85:  -0.00417811  -0.00531484  -0.00029032
 86:  -0.00900692   0.00812552  -0.00696797
 87:  -0.01178519  -0.00665186   0.00945826
 88:   0.01363080   0.00072242   0.00822588
 89:   0.00366595  -0.00486570   0.00888872

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.264157
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1575.0 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.276494264981
-------------------------   --------------------


                            ***************************************
                            *     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  = (31.329479, 37.113452 24.053848)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.60057       0.02861       0.68439
Nuclear contribution   :      0.73104      -0.13657      -0.75514
                        -----------------------------------------
Total Dipole Moment    :      0.13047      -0.10795      -0.07075
                        -----------------------------------------
Magnitude (a.u.)       :      0.18352
Magnitude (Debye)      :      0.46648



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004395     0.002804     0.002105 
Rotational constants in MHz :   131.748115    84.060677    63.099332 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.006309     0.128550    -0.130829 
x,y,z [Debye]:    -0.016037     0.326747    -0.332541 

 

                         *** 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  = (31.329479, 37.113452 24.053848)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.59969       0.02804       0.68363
Nuclear contribution   :      0.73104      -0.13657      -0.75514
                        -----------------------------------------
Total Dipole Moment    :      0.13135      -0.10853      -0.07151
                        -----------------------------------------
Magnitude (a.u.)       :      0.18478
Magnitude (Debye)      :      0.46968



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004395     0.002804     0.002105 
Rotational constants in MHz :   131.748115    84.060677    63.099332 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :    -0.006148     0.129260    -0.131904 
x,y,z [Debye]:    -0.015628     0.328553    -0.335274 

 

                           *** 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  = (31.329479, 37.113452 24.053848)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.59704       0.03998       0.66353
Nuclear contribution   :      0.73104      -0.13657      -0.75514
                        -----------------------------------------
Total Dipole Moment    :      0.13400      -0.09659      -0.09161
                        -----------------------------------------
Magnitude (a.u.)       :      0.18888
Magnitude (Debye)      :      0.48010



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.004395     0.002804     0.002105 
Rotational constants in MHz :   131.748115    84.060677    63.099332 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.010396     0.119773    -0.145679 
x,y,z [Debye]:     0.026425     0.304439    -0.370288 

 

Timings for individual modules:

Sum of individual times         ...     2174.004 sec (=  36.233 min)
GTO integral calculation        ...        8.532 sec (=   0.142 min)   0.4 %
SCF iterations                  ...      275.498 sec (=   4.592 min)  12.7 %
MP2 module                      ...     1889.973 sec (=  31.500 min)  86.9 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 36 minutes 20 seconds 947 msec
