
                                 *****************
                                 * 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  22.38  18.28  16.66  #1
| 14>   C  21.6  16.88  16.94  #2
| 15>   C  22.59  16.11  17.86  #3
| 16>   C  23.96  16.77  17.95  #4
| 17>   C  23.75  18.18  17.35  #5
| 18>   H  21.77  19.06  17.06  #6
| 19>   H  22.6  18.38  15.58  #7
| 20>   H  21.3  16.28  16.05  #8
| 21>   H  20.61  17.09  17.43  #9
| 22>   H  22.68  15.04  17.63  #10
| 23>   H  22.17  16.21  18.92  #11
| 24>   H  24.77  16.16  17.5  #12
| 25>   H  24.2  17  18.99  #13
| 26>   H  24.56  18.28  16.56  #14
| 27>   H  23.98  18.97  18.17  #15
| 28>   C  13.36  17.79  20.85  #16
| 29>   C  13.98  17.77  19.45  #17
| 30>   C  15.37  17.16  19.63  #18
| 31>   C  15.67  17.02  21.19  #19
| 32>   C  14.35  17.37  21.93  #20
| 33>   H  12.51  17.12  20.92  #21
| 34>   H  13  18.77  21.15  #22
| 35>   H  14.11  18.79  19.14  #23
| 36>   H  13.32  17.2  18.72  #24
| 37>   H  16.17  17.78  19.23  #25
| 38>   H  15.55  16.13  19.21  #26
| 39>   H  16.5  17.6  21.54  #27
| 40>   H  15.85  15.93  21.35  #28
| 41>   H  14.48  18  22.84  #29
| 42>   H  13.99  16.4  22.26  #30
| 43>   C  18.21  21.24  20.66  #31
| 44>   C  16.85  21.96  20.81  #32
| 45>   C  16.89  23.11  19.81  #33
| 46>   C  18.36  23.39  19.35  #34
| 47>   C  19.2  22.34  20.04  #35
| 48>   H  18.25  20.33  20.06  #36
| 49>   H  18.64  20.88  21.55  #37
| 50>   H  16.61  22.3  21.79  #38
| 51>   H  16.12  21.19  20.56  #39
| 52>   H  16.57  23.93  20.37  #40
| 53>   H  16.29  23.06  18.91  #41
| 54>   H  18.7  24.36  19.68  #42
| 55>   H  18.46  23.32  18.31  #43
| 56>   H  19.8  22.8  20.83  #44
| 57>   H  19.96  21.8  19.44  #45
| 58>   C  20.72  18.14  22.81  #46
| 59>   C  21.16  17.33  21.53  #47
| 60>   C  20.08  16.24  21.32  #48
| 61>   C  19.22  16.09  22.6  #49
| 62>   C  19.73  17.21  23.6  #50
| 63>   H  20.24  19.1  22.53  #51
| 64>   H  21.61  18.4  23.36  #52
| 65>   H  22.17  16.92  21.54  #53
| 66>   H  21.09  17.95  20.64  #54
| 67>   H  20.7  15.34  21.12  #55
| 68>   H  19.51  16.46  20.43  #56
| 69>   H  19.34  15.08  23.06  #57
| 70>   H  18.15  16.21  22.27  #58
| 71>   H  20.19  16.79  24.48  #59
| 72>   H  18.91  17.87  23.87  #60
| 73>   C  19.84  11.93  22.79  #61
| 74>   C  21.07  12.27  23.68  #62
| 75>   C  22.03  11.16  23.33  #63
| 76>   C  21.17  9.94  23  #64
| 77>   C  19.76  10.41  22.57  #65
| 78>   H  20.08  12.46  21.87  #66
| 79>   H  18.94  12.31  23.22  #67
| 80>   H  20.87  12.27  24.76  #68
| 81>   H  21.52  13.28  23.47  #69
| 82>   H  22.73  10.99  24.16  #70
| 83>   H  22.48  11.55  22.47  #71
| 84>   H  20.95  9.44  23.99  #72
| 85>   H  21.49  9.25  22.29  #73
| 86>   H  19.01  10.02  23.25  #74
| 87>   H  19.51  10.21  21.54  #75
| 88>   C  19.09  16.76  27.32  #76
| 89>   C  17.81  16.76  28.09  #77
| 90>   C  17.5  15.31  28.55  #78
| 91>   C  18.18  14.4  27.54  #79
| 92>   C  19.11  15.29  26.71  #80
| 93>   H  19.95  16.87  28.07  #81
| 94>   H  19.18  17.52  26.6  #82
| 95>   H  16.99  17.07  27.5  #83
| 96>   H  17.97  17.45  28.94  #84
| 97>   H  16.43  15.14  28.47  #85
| 98>   H  17.81  15.1  29.58  #86
| 99>   H  17.53  13.72  26.95  #87
|100>   H  18.9  13.88  28.06  #88
|101>   H  18.79  15.34  25.72  #89
|102>   H  20.15  15.01  26.75  #90
|103> *
|104> 
|105>                          ****END OF INPUT****
================================================================================

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

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  C     22.380000   18.280000   16.660000
  C     21.600000   16.880000   16.940000
  C     22.590000   16.110000   17.860000
  C     23.960000   16.770000   17.950000
  C     23.750000   18.180000   17.350000
  H     21.770000   19.060000   17.060000
  H     22.600000   18.380000   15.580000
  H     21.300000   16.280000   16.050000
  H     20.610000   17.090000   17.430000
  H     22.680000   15.040000   17.630000
  H     22.170000   16.210000   18.920000
  H     24.770000   16.160000   17.500000
  H     24.200000   17.000000   18.990000
  H     24.560000   18.280000   16.560000
  H     23.980000   18.970000   18.170000
  C     13.360000   17.790000   20.850000
  C     13.980000   17.770000   19.450000
  C     15.370000   17.160000   19.630000
  C     15.670000   17.020000   21.190000
  C     14.350000   17.370000   21.930000
  H     12.510000   17.120000   20.920000
  H     13.000000   18.770000   21.150000
  H     14.110000   18.790000   19.140000
  H     13.320000   17.200000   18.720000
  H     16.170000   17.780000   19.230000
  H     15.550000   16.130000   19.210000
  H     16.500000   17.600000   21.540000
  H     15.850000   15.930000   21.350000
  H     14.480000   18.000000   22.840000
  H     13.990000   16.400000   22.260000
  C     18.210000   21.240000   20.660000
  C     16.850000   21.960000   20.810000
  C     16.890000   23.110000   19.810000
  C     18.360000   23.390000   19.350000
  C     19.200000   22.340000   20.040000
  H     18.250000   20.330000   20.060000
  H     18.640000   20.880000   21.550000
  H     16.610000   22.300000   21.790000
  H     16.120000   21.190000   20.560000
  H     16.570000   23.930000   20.370000
  H     16.290000   23.060000   18.910000
  H     18.700000   24.360000   19.680000
  H     18.460000   23.320000   18.310000
  H     19.800000   22.800000   20.830000
  H     19.960000   21.800000   19.440000
  C     20.720000   18.140000   22.810000
  C     21.160000   17.330000   21.530000
  C     20.080000   16.240000   21.320000
  C     19.220000   16.090000   22.600000
  C     19.730000   17.210000   23.600000
  H     20.240000   19.100000   22.530000
  H     21.610000   18.400000   23.360000
  H     22.170000   16.920000   21.540000
  H     21.090000   17.950000   20.640000
  H     20.700000   15.340000   21.120000
  H     19.510000   16.460000   20.430000
  H     19.340000   15.080000   23.060000
  H     18.150000   16.210000   22.270000
  H     20.190000   16.790000   24.480000
  H     18.910000   17.870000   23.870000
  C     19.840000   11.930000   22.790000
  C     21.070000   12.270000   23.680000
  C     22.030000   11.160000   23.330000
  C     21.170000    9.940000   23.000000
  C     19.760000   10.410000   22.570000
  H     20.080000   12.460000   21.870000
  H     18.940000   12.310000   23.220000
  H     20.870000   12.270000   24.760000
  H     21.520000   13.280000   23.470000
  H     22.730000   10.990000   24.160000
  H     22.480000   11.550000   22.470000
  H     20.950000    9.440000   23.990000
  H     21.490000    9.250000   22.290000
  H     19.010000   10.020000   23.250000
  H     19.510000   10.210000   21.540000
  C     19.090000   16.760000   27.320000
  C     17.810000   16.760000   28.090000
  C     17.500000   15.310000   28.550000
  C     18.180000   14.400000   27.540000
  C     19.110000   15.290000   26.710000
  H     19.950000   16.870000   28.070000
  H     19.180000   17.520000   26.600000
  H     16.990000   17.070000   27.500000
  H     17.970000   17.450000   28.940000
  H     16.430000   15.140000   28.470000
  H     17.810000   15.100000   29.580000
  H     17.530000   13.720000   26.950000
  H     18.900000   13.880000   28.060000
  H     18.790000   15.340000   25.720000
  H     20.150000   15.010000   26.750000

----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
  NO LB      ZA    FRAG     MASS         X           Y           Z
   0 C     6.0000    0    12.011   42.292071   34.544194   31.482837
   1 C     6.0000    0    12.011   40.818084   31.898577   32.011961
   2 C     6.0000    0    12.011   42.688913   30.443488   33.750509
   3 C     6.0000    0    12.011   45.277838   31.690707   33.920584
   4 C     6.0000    0    12.011   44.880996   34.355221   32.786748
   5 H     1.0000    0     1.008   41.139338   36.018180   32.238728
   6 H     1.0000    0     1.008   42.707811   34.733166   29.441933
   7 H     1.0000    0     1.008   40.251167   30.764741   30.330104
   8 H     1.0000    0     1.008   38.947256   32.295420   32.937927
   9 H     1.0000    0     1.008   42.858989   28.421481   33.315872
  10 H     1.0000    0     1.008   41.895228   30.632461   35.753618
  11 H     1.0000    0     1.008   46.808516   30.537974   33.070207
  12 H     1.0000    0     1.008   45.731372   32.125344   35.885899
  13 H     1.0000    0     1.008   46.411674   34.544194   31.293865
  14 H     1.0000    0     1.008   45.315633   35.848105   34.336324
  15 C     6.0000    0    12.011   25.246741   33.618228   39.400790
  16 C     6.0000    0    12.011   26.418371   33.580433   36.755173
  17 C     6.0000    0    12.011   29.045091   32.427700   37.095324
  18 C     6.0000    0    12.011   29.612009   32.163139   40.043297
  19 C     6.0000    0    12.011   27.117570   32.824543   41.441694
  20 H     1.0000    0     1.008   23.640474   32.352111   39.533071
  21 H     1.0000    0     1.008   24.566440   35.470160   39.967708
  22 H     1.0000    0     1.008   26.664036   35.507954   36.169358
  23 H     1.0000    0     1.008   25.171152   32.503290   35.375673
  24 H     1.0000    0     1.008   30.556872   33.599331   36.339434
  25 H     1.0000    0     1.008   29.385241   30.481283   36.301639
  26 H     1.0000    0     1.008   31.180481   33.259180   40.704701
  27 H     1.0000    0     1.008   29.952159   30.103337   40.345653
  28 H     1.0000    0     1.008   27.363234   34.015070   43.161345
  29 H     1.0000    0     1.008   26.437269   30.991509   42.065304
  30 C     6.0000    0    12.011   34.411913   40.137783   39.041742
  31 C     6.0000    0    12.011   31.841885   41.498386   39.325201
  32 C     6.0000    0    12.011   31.917474   43.671571   37.435475
  33 C     6.0000    0    12.011   34.695372   44.200694   36.566201
  34 C     6.0000    0    12.011   36.282742   42.216482   37.870112
  35 H     1.0000    0     1.008   34.487502   38.418132   37.907906
  36 H     1.0000    0     1.008   35.224495   39.457482   40.723598
  37 H     1.0000    0     1.008   31.388351   42.140893   41.177132
  38 H     1.0000    0     1.008   30.462385   40.043297   38.852769
  39 H     1.0000    0     1.008   31.312762   45.221146   38.493721
  40 H     1.0000    0     1.008   30.783639   43.577085   35.734721
  41 H     1.0000    0     1.008   35.337879   46.033729   37.189810
  42 H     1.0000    0     1.008   34.884344   44.068413   34.600886
  43 H     1.0000    0     1.008   37.416577   43.085756   39.362995
  44 H     1.0000    0     1.008   37.718934   41.196030   36.736276
  45 C     6.0000    0    12.011   39.155125   34.279632   43.104653
  46 C     6.0000    0    12.011   39.986605   32.748954   40.685804
  47 C     6.0000    0    12.011   37.945701   30.689152   40.288961
  48 C     6.0000    0    12.011   36.320536   30.405693   42.707811
  49 C     6.0000    0    12.011   37.284297   32.522187   44.597537
  50 H     1.0000    0     1.008   38.248057   36.093769   42.575530
  51 H     1.0000    0     1.008   40.836982   34.770961   44.144002
  52 H     1.0000    0     1.008   41.895228   31.974166   40.704701
  53 H     1.0000    0     1.008   39.854324   33.920584   39.003947
  54 H     1.0000    0     1.008   39.117331   28.988399   39.911016
  55 H     1.0000    0     1.008   36.868557   31.104892   38.607105
  56 H     1.0000    0     1.008   36.547303   28.497070   43.577085
  57 H     1.0000    0     1.008   34.298529   30.632461   42.084201
  58 H     1.0000    0     1.008   38.153571   31.728502   46.260496
  59 H     1.0000    0     1.008   35.734721   33.769406   45.107763
  60 C     6.0000    0    12.011   37.492166   22.544433   43.066859
  61 C     6.0000    0    12.011   39.816530   23.186940   44.748715
  62 C     6.0000    0    12.011   41.630667   21.089344   44.087311
  63 C     6.0000    0    12.011   40.005502   18.783878   43.463701
  64 C     6.0000    0    12.011   37.340988   19.672049   42.651119
  65 H     1.0000    0     1.008   37.945701   23.545988   41.328311
  66 H     1.0000    0     1.008   35.791413   23.262529   43.879441
  67 H     1.0000    0     1.008   39.438584   23.186940   46.789619
  68 H     1.0000    0     1.008   40.666906   25.095563   44.351872
  69 H     1.0000    0     1.008   42.953475   20.768090   45.655783
  70 H     1.0000    0     1.008   42.481043   21.826337   42.462146
  71 H     1.0000    0     1.008   39.589763   17.839015   45.334530
  72 H     1.0000    0     1.008   40.610215   17.479967   42.121996
  73 H     1.0000    0     1.008   35.923694   18.935056   43.936133
  74 H     1.0000    0     1.008   36.868557   19.294104   40.704701
  75 C     6.0000    0    12.011   36.074872   31.671810   51.627318
  76 C     6.0000    0    12.011   33.656022   31.671810   53.082407
  77 C     6.0000    0    12.011   33.070207   28.931707   53.951681
  78 C     6.0000    0    12.011   34.355221   27.212056   52.043058
  79 C     6.0000    0    12.011   36.112666   28.893913   50.474585
  80 H     1.0000    0     1.008   37.700036   31.879680   53.044613
  81 H     1.0000    0     1.008   36.244947   33.108002   50.266715
  82 H     1.0000    0     1.008   32.106447   32.257625   51.967469
  83 H     1.0000    0     1.008   33.958379   32.975721   54.688674
  84 H     1.0000    0     1.008   31.048200   28.610454   53.800503
  85 H     1.0000    0     1.008   33.656022   28.534865   55.898099
  86 H     1.0000    0     1.008   33.126899   25.927043   50.928119
  87 H     1.0000    0     1.008   35.715824   26.229399   53.025715
  88 H     1.0000    0     1.008   35.507954   28.988399   48.603756
  89 H     1.0000    0     1.008   38.077982   28.364789   50.550174

--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     1.626898890528     0.00000000     0.00000000
 C      2   1   0     1.555442059352   102.86411773     0.00000000
 C      3   2   1     1.523351568089   113.13320769   349.43214582
 C      1   2   3     1.537205256301   107.10098658     3.13001873
 H      1   2   3     1.067941945988   106.86981911   241.93227183
 H      1   2   3     1.106706826581   109.93880854   117.23996689
 H      2   1   3     1.114495401516   117.05808724   236.56029180
 H      2   1   3     1.124410956901   109.65844178   120.79244164
 H      3   2   1     1.098134782256   114.24474932   220.91649431
 H      3   2   1     1.144552314226   105.72186945   102.29366140
 H      4   3   2     1.109369190126   113.23151242   246.12417146
 H      4   3   2     1.091833320613   110.19574774   122.47378577
 H      5   1   2     1.135869710838   108.51956806   119.33110798
 H      5   1   2     1.161636776277   116.68429411   240.02981105
 C      9   2   1     8.046670118751   174.12863034   172.99296933
 C     16   9   2     1.531273979404    41.01610269   275.80340709
 C     17  16   9     1.528594125332   105.41050524    17.47782601
 C     18  17  16     1.594741358340   108.74064444   351.29367591
 C     16   9   2     1.524106295506    72.05834072    85.19855594
 H     16   9   2     1.084573648952   132.82931530   348.30977598
 H     16   9   2     1.086278049120   119.63387803   183.25291549
 H     17  16   9     1.073964617667   107.48827639   262.87668706
 H     17  16   9     1.137277450757   111.00381232   141.11545689
 H     18  17  16     1.088301428833   113.44189601   233.94949776
 H     18  17  16     1.126809655621   117.78418853   110.13005350
 H     19  18  17     1.071354283139   114.69484425   242.84463013
 H     19  18  17     1.116288493177   104.84853009   120.95541918
 H     20  16   9     1.114405671199   119.90903539   122.63562764
 H     20  16   9     1.086001841619   104.24897999   242.48856218
 C     27  19  18     4.116807015151   136.93949022    34.07330930
 C     31  27  19     1.546124186474    91.46921549    52.40639361
 C     32  31  27     1.524499918006   105.34117676   212.69460857
 C     33  32  31     1.565535052306   110.62755444   343.27540887
 C     34  33  32     1.511357006137   105.27626755     2.75104313
 H     31  27  19     1.090733698022    52.78166656   287.22824518
 H     31  27  19     1.051950569181    71.72090201   169.26149773
 H     32  31  27     1.064706532336   115.86714151    88.77585288
 H     32  31  27     1.090091739259   103.76050341   332.31136531
 H     33  32  31     1.043264108460   103.45982103   228.10196309
 H     33  32  31     1.082820391385   119.72465100   107.66151597
 H     34  33  32     1.079536937765   111.50705196   245.83851971
 H     34  33  32     1.047138959260   111.68728745   122.97893459
 H     35  34  33     1.093480681128   110.03187753   251.47640098
 H     35  34  33     1.108692924123   118.18368148   134.04312698
 C     37  31  27     3.663550190730   141.16987510    64.67830458
 C     46  37  31     1.577371230877   105.26850743     5.65635253
 C     47  46  37     1.548741424512   106.07649099   269.32641526
 C     48  47  46     1.549354704385   110.07130760   344.70250485
 C     46  37  31     1.571337010320   104.94296084   253.75317850
 H     46  37  31     1.109233969909    11.53908894   127.66124528
 H     46  37  31     1.078053801997   117.63291434   125.83960276
 H     47  46  37     1.090091739259   116.36871769   143.35935890
 H     47  46  37     1.086922260330   110.70623357    21.78971117
 H     48  47  46     1.111035552986   101.85178699   225.35495313
 H     48  47  46     1.079536937765   109.66733413   110.97326867
 H     49  48  47     1.116288493177   111.61491944   244.23828756
 H     49  48  47     1.126143862923   105.96136589   126.16778321
 H     50  46  37     1.078146557755   111.84568499   216.77191039
 H     50  46  37     1.086692228738   103.93789728   336.40156867
 C     57  49  48     3.200843638793   150.74393329   327.33717958
 C     61  57  49     1.555827753963    81.96254851   120.41336384
 C     62  61  57     1.508708056584   102.09661669   205.71445514
 C     63  62  61     1.528692251567   106.21678439   328.57437936
 C     61  57  49     1.537920674157   167.57782098   282.25703389
 H     61  57  49     1.088531120364    68.07289332    14.29691386
 H     61  57  49     1.067379969833    58.93220415   240.91657724
 H     62  61  57     1.098362417420   114.74143401    86.62967590
 H     62  61  57     1.125477676367   113.92065462   325.75932373
 H     63  62  61     1.098999545041   110.11429083   205.35612680
 H     63  62  61     1.046040152193   100.96194958    84.70574250
 H     64  63  62     1.130707742965   105.86417034   274.83958180
 H     64  63  62     1.040480658158   120.23373193   147.70615515
 H     65  61  67     1.084896308409   107.55319105   337.13656388
 H     65  61  67     1.078610216900   109.38555373    98.77344102
 C     59  50  46     3.045734722526   127.64927628   130.25363401
 C     76  59  50     1.493753661083   142.19853333    28.24796750
 C     77  76  59     1.552481883952   108.89548868   100.10258784
 C     78  77  76     1.520065788050   105.83918384   333.45380678
 C     79  78  77     1.531633115338   106.48871407    12.09256481
 H     76  59  50     1.146385624474   109.76455125   215.03178486
 H     76  59  50     1.050761628534    47.39109859   312.13963445
 H     77  76  59     1.056692954457   112.15693481   342.45373154
 H     77  76  59     1.106435718874   105.78886357   221.31744569
 H     78  77  76     1.086370102681   108.72380818   218.41509958
 H     78  77  76     1.095947079014   113.63789124    97.44004247
 H     79  78  77     1.110405331399   117.24463865   241.62555031
 H     79  78  77     1.029174426421   106.24358729   116.04704780
 H     80  79  78     1.041633332800   110.87924858   246.01490033
 H     80  79  78     1.077775486825   114.50924554   120.65106336

---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
 C      0   0   0     0.000000000000     0.00000000     0.00000000
 C      1   0   0     3.074393350678     0.00000000     0.00000000
 C      2   1   0     2.939359509357   102.86411773     0.00000000
 C      3   2   1     2.878717269368   113.13320769   349.43214582
 C      1   2   3     2.904896946033   107.10098658     3.13001873
 H      1   2   3     2.018117804844   106.86981911   241.93227183
 H      1   2   3     2.091372812778   109.93880854   117.23996689
 H      2   1   3     2.106091086380   117.05808724   236.56029180
 H      2   1   3     2.124828770524   109.65844178   120.79244164
 H      3   2   1     2.075173996597   114.24474932   220.91649431
 H      3   2   1     2.162890419833   105.72186945   102.29366140
 H      4   3   2     2.096403950747   113.23151242   246.12417146
 H      4   3   2     2.063265959848   110.19574774   122.47378577
 H      5   1   2     2.146482677301   108.51956806   119.33110798
 H      5   1   2     2.195175374255   116.68429411   240.02981105
 C      9   2   1    15.206002814447   174.12863034   172.99296933
 C     16   9   2     2.893688457073    41.01610269   275.80340709
 C     17  16   9     2.888624266799   105.41050524    17.47782601
 C     18  17  16     3.013624421700   108.74064444   351.29367591
 C     16   9   2     2.880143497491    72.05834072    85.19855594
 H     16   9   2     2.049547168586   132.82931530   348.30977598
 H     16   9   2     2.052768018127   119.63387803   183.25291549
 H     17  16   9     2.029499004912   107.48827639   262.87668706
 H     17  16   9     2.149142920215   111.00381232   141.11545689
 H     18  17  16     2.056591651650   113.44189601   233.94949776
 H     18  17  16     2.129361654181   117.78418853   110.13005350
 H     19  18  17     2.024566187536   114.69484425   242.84463013
 H     19  18  17     2.109479538553   104.84853009   120.95541918
 H     20  16   9     2.105921520654   119.90903539   122.63562764
 H     20  16   9     2.052246061594   104.24897999   242.48856218
 C     27  19  18     7.779637804842   136.93949022    34.07330930
 C     31  27  19     2.921751281468    91.46921549    52.40639361
 C     32  31  27     2.880887336217   105.34117676   212.69460857
 C     33  32  31     2.958432501913   110.62755444   343.27540887
 C     34  33  32     2.856050832182   105.27626755     2.75104313
 H     31  27  19     2.061187974300    52.78166656   287.22824518
 H     31  27  19     1.987898482174    71.72090201   169.26149773
 H     32  31  27     2.012003759113   115.86714151    88.77585288
 H     32  31  27     2.059974848049   103.76050341   332.31136531
 H     33  32  31     1.971483450338   103.45982103   228.10196309
 H     33  32  31     2.046233991944   119.72465100   107.66151597
 H     34  33  32     2.040029163829   111.50705196   245.83851971
 H     34  33  32     1.978805857161   111.68728745   122.97893459
 H     35  34  33     2.066379020065   110.03187753   251.47640098
 H     35  34  33     2.095125993208   118.18368148   134.04312698
 C     37  31  27     6.923106538355   141.16987510    64.67830458
 C     46  37  31     2.980799637885   105.26850743     5.65635253
 C     47  46  37     2.926697144587   106.07649099   269.32641526
 C     48  47  46     2.927856075590   110.07130760   344.70250485
 C     46  37  31     2.969396613599   104.94296084   253.75317850
 H     46  37  31     2.096148421570    11.53908894   127.66124528
 H     46  37  31     2.037226443407   117.63291434   125.83960276
 H     47  46  37     2.059974848049   116.36871769   143.35935890
 H     47  46  37     2.053985400886   110.70623357    21.78971117
 H     48  47  46     2.099552920194   101.85178699   225.35495313
 H     48  47  46     2.040029163829   109.66733413   110.97326867
 H     49  48  47     2.109479538553   111.61491944   244.23828756
 H     49  48  47     2.128103488321   105.96136589   126.16778321
 H     50  46  37     2.037401726388   111.84568499   216.77191039
 H     50  46  37     2.053550704176   103.93789728   336.40156867
 C     57  49  48     6.048717874822   150.74393329   327.33717958
 C     61  57  49     2.940088366543    81.96254851   120.41336384
 C     62  61  57     2.851045042983   102.09661669   205.71445514
 C     63  62  61     2.888809698508   106.21678439   328.57437936
 C     61  57  49     2.906248889853   167.57782098   282.25703389
 H     61  57  49     2.057025705738    68.07289332    14.29691386
 H     61  57  49     2.017055823817    58.93220415   240.91657724
 H     62  61  57     2.075604164715   114.74143401    86.62967590
 H     62  61  57     2.126844578175   113.92065462   325.75932373
 H     63  62  61     2.076808161431   110.11429083   205.35612680
 H     63  62  61     1.976729412730   100.96194958    84.70574250
 H     64  63  62     2.136727971707   105.86417034   274.83958180
 H     64  63  62     1.966223491560   120.23373193   147.70615515
 H     65  61  67     2.050156906596   107.55319105   337.13656388
 H     65  61  67     2.038277915189   109.38555373    98.77344102
 C     59  50  46     5.755604502149   127.64927628   130.25363401
 C     76  59  50     2.822785330990   142.19853333    28.24796750
 C     77  76  59     2.933765588544   108.89548868   100.10258784
 C     78  77  76     2.872508044958   105.83918384   333.45380678
 C     79  78  77     2.894367125633   106.48871407    12.09256481
 H     76  59  50     2.166354874120   109.76455125   215.03178486
 H     76  59  50     1.985651709963    47.39109859   312.13963445
 H     77  76  59     1.996860291569   112.15693481   342.45373154
 H     77  76  59     2.090860493460   105.78886357   221.31744569
 H     78  77  76     2.052941974148   108.72380818   218.41509958
 H     78  77  76     2.071039836608   113.63789124    97.44004247
 H     79  78  77     2.098361973991   117.24463865   241.62555031
 H     79  78  77     1.944857809972   106.24358729   116.04704780
 H     80  79  78     1.968401730956   110.87924858   246.01490033
 H     80  79  78     2.036700503952   114.50924554   120.65106336

---------------------
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 (  0.6 sec)
Shell pair information
Total number of shell pairs                 ...    162735
Shell pairs after pre-screening             ...     76011
Total number of primitive shell pairs       ...    462120
Primitive shell pairs kept                  ...    137764
          la=0 lb=0:  26907 shell pairs
          la=1 lb=0:  24215 shell pairs
          la=1 lb=1:   5473 shell pairs
          la=2 lb=0:   8671 shell pairs
          la=2 lb=1:   3800 shell pairs
          la=2 lb=2:    668 shell pairs
          la=3 lb=0:   3936 shell pairs
          la=3 lb=1:   1683 shell pairs
          la=3 lb=2:    536 shell pairs
          la=3 lb=3:    122 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=   2823.742071897534 Eh

SHARK setup successfully completed in   2.8 seconds

Maximum memory used throughout the entire GTOINT-calculation: 111.5 MB


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

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


General Settings:
 Integral files         IntName         .... MyMol
 Hartree-Fock type      HFTyp           .... RHF
 Total Charge           Charge          ....    0
 Multiplicity           Mult            ....    1
 Number of Electrons    NEL             ....  240
 Basis Dimension        Dim             .... 1290
 Nuclear Repulsion      ENuc            ....   2823.7420718975 Eh

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

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

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


Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 6.693e-05
Time for diagonalization                   ...    0.270 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0
Time for construction of square roots      ...    0.233 sec
Total time needed                          ...    0.514 sec

Time for model grid setup =    0.995 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 (   1.1 sec)
Reading the grid                                   ... done
Mapping shells                                     ... done
Starting the XC term evaluation                    ... done (   0.2 sec)
Transforming the Hamiltonian                       ... done (   0.2 sec)
Diagonalizing the Hamiltonian                      ... done (   0.3 sec)
Back transforming the eigenvectors                 ... done (   0.1 sec)
Now organizing SCF variables                       ... done
                      ------------------
                      INITIAL GUESS DONE (   2.8 sec)
                      ------------------
--------------------
COSX GRID GENERATION
--------------------

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

Total number of grid points                  ...    46995
Total number of batches                      ...      789
Average number of points per batch           ...       59
Average number of grid points per atom       ...      522
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                  ...    95763
Total number of batches                      ...     1539
Average number of points per batch           ...       62
Average number of grid points per atom       ...     1064
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                  ...   206523
Total number of batches                      ...     3272
Average number of points per batch           ...       63
Average number of grid points per atom       ...     2295
UseSFitting                                  ... on

Time for X-Grid setup             =    4.603 sec

--------------
SCF ITERATIONS
--------------
ITER       Energy         Delta-E        Max-DP      RMS-DP      [F,P]     Damp
               ***  Starting incremental Fock matrix formation  ***
  0  -1169.4377507141   0.000000000000 0.03915237  0.00041375  0.2189113 0.7000
  1  -1170.0743164550  -0.636565740837 0.03149873  0.00033223  0.1629870 0.7000
                               ***Turning on DIIS***
  2  -1170.4510119083  -0.376695453317 0.02341834  0.00022136  0.1209926 0.7000
  3  -1174.7849231355  -4.333911227187 0.05996152  0.00047669  0.0892303 0.0000
  4  -1171.0061779327   3.778745202715 0.00491687  0.00008808  0.0076339 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  -1171.25023720  -0.2440592682  0.000932  0.000932  0.002448  0.000039
               *** Restarting incremental Fock matrix formation ***
  6  -1171.22251195   0.0277252546  0.000409  0.000493  0.005937  0.000038
  7  -1171.22264489  -0.0001329454  0.000131  0.000291  0.001026  0.000014
  8  -1171.22266559  -0.0000206987  0.000044  0.000044  0.000650  0.000004
  9  -1171.22266683  -0.0000012363  0.000011  0.000012  0.000041  0.000001
                  ***Gradient check signals convergence***
              ***Rediagonalizing the Fockian in SOSCF/NRSCF***

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

Old exchange energy                            =   -177.484921225 Eh
New exchange energy                            =   -177.484897222 Eh
Exchange energy change after final integration =      0.000024003 Eh
Total energy after final integration           =  -1171.222642841 Eh
Final COS-X integration done in                =    38.276 sec

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

Total Energy       :        -1171.22264284 Eh          -31870.58838 eV

Components:
Nuclear Repulsion  :         2823.74207190 Eh           76837.92814 eV
Electronic Energy  :        -3994.96471474 Eh         -108708.51652 eV
One Electron Energy:        -7200.43037529 Eh         -195933.67159 eV
Two Electron Energy:         3205.46566055 Eh           87225.15506 eV
Max COSX asymmetry :            0.00000437 Eh               0.00012 eV

Virial components:
Potential Energy   :        -2341.59421215 Eh          -63718.01787 eV
Kinetic Energy     :         1170.37156931 Eh           31847.42949 eV
Virial Ratio       :            2.00072718


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

  Last Energy change         ...   -1.6926e-08  Tolerance :   1.0000e-08
  Last MAX-Density change    ...    2.2204e-15  Tolerance :   1.0000e-07
  Last RMS-Density change    ...    9.9767e-18  Tolerance :   5.0000e-09
  Last Orbital Gradient      ...    1.5167e-06  Tolerance :   1.0000e-05
  Last Orbital Rotation      ...    3.0083e-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     -11.224985      -305.4474 
   1   2.0000     -11.221972      -305.3654 
   2   2.0000     -11.218591      -305.2734 
   3   2.0000     -11.218133      -305.2609 
   4   2.0000     -11.217813      -305.2522 
   5   2.0000     -11.216757      -305.2235 
   6   2.0000     -11.214601      -305.1648 
   7   2.0000     -11.214378      -305.1587 
   8   2.0000     -11.213059      -305.1229 
   9   2.0000     -11.212312      -305.1025 
  10   2.0000     -11.211437      -305.0787 
  11   2.0000     -11.210305      -305.0479 
  12   2.0000     -11.210303      -305.0479 
  13   2.0000     -11.210014      -305.0400 
  14   2.0000     -11.209295      -305.0204 
  15   2.0000     -11.208861      -305.0086 
  16   2.0000     -11.208439      -304.9971 
  17   2.0000     -11.207196      -304.9633 
  18   2.0000     -11.207142      -304.9618 
  19   2.0000     -11.207015      -304.9584 
  20   2.0000     -11.206618      -304.9476 
  21   2.0000     -11.206281      -304.9384 
  22   2.0000     -11.205462      -304.9161 
  23   2.0000     -11.204201      -304.8818 
  24   2.0000     -11.203758      -304.8697 
  25   2.0000     -11.202650      -304.8396 
  26   2.0000     -11.202486      -304.8351 
  27   2.0000     -11.201482      -304.8078 
  28   2.0000     -11.199397      -304.7511 
  29   2.0000     -11.198638      -304.7304 
  30   2.0000      -1.115507       -30.3545 
  31   2.0000      -1.111942       -30.2575 
  32   2.0000      -1.105278       -30.0762 
  33   2.0000      -1.104823       -30.0638 
  34   2.0000      -1.096651       -29.8414 
  35   2.0000      -1.091273       -29.6951 
  36   2.0000      -0.970355       -26.4047 
  37   2.0000      -0.969520       -26.3820 
  38   2.0000      -0.968356       -26.3503 
  39   2.0000      -0.962676       -26.1958 
  40   2.0000      -0.957353       -26.0509 
  41   2.0000      -0.956225       -26.0202 
  42   2.0000      -0.955791       -26.0084 
  43   2.0000      -0.954599       -25.9759 
  44   2.0000      -0.952137       -25.9090 
  45   2.0000      -0.951511       -25.8919 
  46   2.0000      -0.948570       -25.8119 
  47   2.0000      -0.946487       -25.7552 
  48   2.0000      -0.784329       -21.3427 
  49   2.0000      -0.775140       -21.0926 
  50   2.0000      -0.773611       -21.0510 
  51   2.0000      -0.771935       -21.0054 
  52   2.0000      -0.770242       -20.9594 
  53   2.0000      -0.769963       -20.9517 
  54   2.0000      -0.769238       -20.9320 
  55   2.0000      -0.767020       -20.8717 
  56   2.0000      -0.766441       -20.8559 
  57   2.0000      -0.762221       -20.7411 
  58   2.0000      -0.757509       -20.6129 
  59   2.0000      -0.748870       -20.3778 
  60   2.0000      -0.663583       -18.0570 
  61   2.0000      -0.662418       -18.0253 
  62   2.0000      -0.657178       -17.8827 
  63   2.0000      -0.653747       -17.7894 
  64   2.0000      -0.650473       -17.7003 
  65   2.0000      -0.647620       -17.6226 
  66   2.0000      -0.640257       -17.4223 
  67   2.0000      -0.638126       -17.3643 
  68   2.0000      -0.634466       -17.2647 
  69   2.0000      -0.630793       -17.1648 
  70   2.0000      -0.625741       -17.0273 
  71   2.0000      -0.622282       -16.9331 
  72   2.0000      -0.585834       -15.9413 
  73   2.0000      -0.584515       -15.9055 
  74   2.0000      -0.581175       -15.8146 
  75   2.0000      -0.578261       -15.7353 
  76   2.0000      -0.576630       -15.6909 
  77   2.0000      -0.573378       -15.6024 
  78   2.0000      -0.571692       -15.5565 
  79   2.0000      -0.570319       -15.5192 
  80   2.0000      -0.569003       -15.4834 
  81   2.0000      -0.566982       -15.4284 
  82   2.0000      -0.563623       -15.3370 
  83   2.0000      -0.556471       -15.1424 
  84   2.0000      -0.487889       -13.2761 
  85   2.0000      -0.486516       -13.2388 
  86   2.0000      -0.486206       -13.2303 
  87   2.0000      -0.486120       -13.2280 
  88   2.0000      -0.486034       -13.2257 
  89   2.0000      -0.483944       -13.1688 
  90   2.0000      -0.479977       -13.0608 
  91   2.0000      -0.477256       -12.9868 
  92   2.0000      -0.474905       -12.9228 
  93   2.0000      -0.472936       -12.8692 
  94   2.0000      -0.470809       -12.8114 
  95   2.0000      -0.466860       -12.7039 
  96   2.0000      -0.465346       -12.6627 
  97   2.0000      -0.463339       -12.6081 
  98   2.0000      -0.462647       -12.5893 
  99   2.0000      -0.461626       -12.5615 
 100   2.0000      -0.458651       -12.4805 
 101   2.0000      -0.457598       -12.4519 
 102   2.0000      -0.455257       -12.3882 
 103   2.0000      -0.454936       -12.3794 
 104   2.0000      -0.454367       -12.3640 
 105   2.0000      -0.453634       -12.3440 
 106   2.0000      -0.453100       -12.3295 
 107   2.0000      -0.452634       -12.3168 
 108   2.0000      -0.451450       -12.2846 
 109   2.0000      -0.450941       -12.2707 
 110   2.0000      -0.447647       -12.1811 
 111   2.0000      -0.443820       -12.0770 
 112   2.0000      -0.441548       -12.0151 
 113   2.0000      -0.440071       -11.9749 
 114   2.0000      -0.436684       -11.8828 
 115   2.0000      -0.435036       -11.8379 
 116   2.0000      -0.432122       -11.7586 
 117   2.0000      -0.431273       -11.7355 
 118   2.0000      -0.431042       -11.7293 
 119   2.0000      -0.421490       -11.4693 
 120   0.0000       0.094285         2.5656 
 121   0.0000       0.115111         3.1323 
 122   0.0000       0.117314         3.1923 
 123   0.0000       0.131179         3.5696 
 124   0.0000       0.136311         3.7092 
 125   0.0000       0.138756         3.7757 
 126   0.0000       0.141056         3.8383 
 127   0.0000       0.147640         4.0175 
 128   0.0000       0.153536         4.1779 
 129   0.0000       0.154623         4.2075 
 130   0.0000       0.158054         4.3009 
 131   0.0000       0.160409         4.3649 
 132   0.0000       0.167651         4.5620 
 133   0.0000       0.170511         4.6398 
 134   0.0000       0.173743         4.7278 
 135   0.0000       0.178085         4.8459 
 136   0.0000       0.178855         4.8669 
 137   0.0000       0.182074         4.9545 
 138   0.0000       0.184205         5.0125 
 139   0.0000       0.187681         5.1071 
 140   0.0000       0.189734         5.1629 
 141   0.0000       0.190815         5.1924 
 142   0.0000       0.192134         5.2282 
 143   0.0000       0.193733         5.2718 
 144   0.0000       0.196034         5.3344 
 145   0.0000       0.198198         5.3932 
 146   0.0000       0.199764         5.4359 
 147   0.0000       0.202915         5.5216 
 148   0.0000       0.203995         5.5510 
 149   0.0000       0.206456         5.6179 
 150   0.0000       0.208084         5.6622 
 151   0.0000       0.210347         5.7238 
 152   0.0000       0.213025         5.7967 
 153   0.0000       0.217555         5.9200 
 154   0.0000       0.218176         5.9369 
 155   0.0000       0.219760         5.9800 
 156   0.0000       0.223651         6.0859 
 157   0.0000       0.229706         6.2506 
 158   0.0000       0.232601         6.3294 
 159   0.0000       0.233775         6.3613 
 160   0.0000       0.239384         6.5140 
 161   0.0000       0.243564         6.6277 
 162   0.0000       0.247096         6.7238 
 163   0.0000       0.252106         6.8602 
 164   0.0000       0.252701         6.8764 
 165   0.0000       0.256564         6.9815 
 166   0.0000       0.260637         7.0923 
 167   0.0000       0.264950         7.2097 
 168   0.0000       0.267988         7.2923 
 169   0.0000       0.269969         7.3462 
 170   0.0000       0.271354         7.3839 
 171   0.0000       0.271760         7.3950 
 172   0.0000       0.274875         7.4797 
 173   0.0000       0.277533         7.5521 
 174   0.0000       0.280377         7.6294 
 175   0.0000       0.281832         7.6690 
 176   0.0000       0.285027         7.7560 
 177   0.0000       0.286545         7.7973 
 178   0.0000       0.288427         7.8485 
 179   0.0000       0.288967         7.8632 
 180   0.0000       0.290459         7.9038 
 181   0.0000       0.292161         7.9501 
 182   0.0000       0.293964         7.9992 
 183   0.0000       0.298027         8.1097 
 184   0.0000       0.299367         8.1462 
 185   0.0000       0.300070         8.1653 
 186   0.0000       0.301140         8.1944 
 187   0.0000       0.303795         8.2667 
 188   0.0000       0.305814         8.3216 
 189   0.0000       0.307180         8.3588 
 190   0.0000       0.309545         8.4231 
 191   0.0000       0.315570         8.5871 
 192   0.0000       0.317353         8.6356 
 193   0.0000       0.320507         8.7214 
 194   0.0000       0.325688         8.8624 
 195   0.0000       0.327456         8.9105 
 196   0.0000       0.327828         8.9207 
 197   0.0000       0.329463         8.9652 
 198   0.0000       0.337652         9.1880 
 199   0.0000       0.338599         9.2137 
 200   0.0000       0.340705         9.2710 
 201   0.0000       0.343396         9.3443 
 202   0.0000       0.345674         9.4063 
 203   0.0000       0.351457         9.5636 
 204   0.0000       0.353567         9.6210 
 205   0.0000       0.354643         9.6503 
 206   0.0000       0.355526         9.6744 
 207   0.0000       0.357402         9.7254 
 208   0.0000       0.362360         9.8603 
 209   0.0000       0.364930         9.9303 
 210   0.0000       0.368829        10.0363 
 211   0.0000       0.370587        10.0842 
 212   0.0000       0.372419        10.1340 
 213   0.0000       0.376902        10.2560 
 214   0.0000       0.379889        10.3373 
 215   0.0000       0.383007        10.4221 
 216   0.0000       0.385639        10.4938 
 217   0.0000       0.386033        10.5045 
 218   0.0000       0.392069        10.6687 
 219   0.0000       0.395807        10.7704 
 220   0.0000       0.398354        10.8398 
 221   0.0000       0.400772        10.9056 
 222   0.0000       0.408329        11.1112 
 223   0.0000       0.408811        11.1243 
 224   0.0000       0.413126        11.2417 
 225   0.0000       0.416415        11.3312 
 226   0.0000       0.417567        11.3626 
 227   0.0000       0.420495        11.4423 
 228   0.0000       0.427141        11.6231 
 229   0.0000       0.429189        11.6788 
 230   0.0000       0.431469        11.7409 
 231   0.0000       0.435513        11.8509 
 232   0.0000       0.438991        11.9455 
 233   0.0000       0.442942        12.0531 
 234   0.0000       0.444840        12.1047 
 235   0.0000       0.446439        12.1482 
 236   0.0000       0.451214        12.2782 
 237   0.0000       0.456765        12.4292 
 238   0.0000       0.461180        12.5493 
 239   0.0000       0.464796        12.6478 
 240   0.0000       0.471471        12.8294 
 241   0.0000       0.478441        13.0190 
 242   0.0000       0.482781        13.1371 
 243   0.0000       0.485516        13.2116 
 244   0.0000       0.488684        13.2978 
 245   0.0000       0.490944        13.3593 
 246   0.0000       0.496925        13.5220 
 247   0.0000       0.501452        13.6452 
 248   0.0000       0.504971        13.7410 
 249   0.0000       0.511419        13.9164 
 250   0.0000       0.513082        13.9617 
 251   0.0000       0.513249        13.9662 
 252   0.0000       0.520042        14.1511 
 253   0.0000       0.521214        14.1830 
 254   0.0000       0.523081        14.2337 
 255   0.0000       0.526775        14.3343 
 256   0.0000       0.528835        14.3903 
 257   0.0000       0.531441        14.4612 
 258   0.0000       0.533775        14.5248 
 259   0.0000       0.534409        14.5420 
 260   0.0000       0.536235        14.5917 
 261   0.0000       0.537773        14.6335 
 262   0.0000       0.541030        14.7222 
 263   0.0000       0.547794        14.9062 
 264   0.0000       0.550191        14.9715 
 265   0.0000       0.551276        15.0010 
 266   0.0000       0.553634        15.0651 
 267   0.0000       0.554759        15.0957 
 268   0.0000       0.557316        15.1653 
 269   0.0000       0.558440        15.1959 
 270   0.0000       0.562051        15.2942 
 271   0.0000       0.565717        15.3939 
 272   0.0000       0.566666        15.4198 
 273   0.0000       0.572247        15.5716 
 274   0.0000       0.573060        15.5938 
 275   0.0000       0.575045        15.6478 
 276   0.0000       0.577803        15.7228 
 277   0.0000       0.579973        15.7819 
 278   0.0000       0.581290        15.8177 
 279   0.0000       0.582066        15.8388 
 280   0.0000       0.585645        15.9362 
 281   0.0000       0.586205        15.9515 
 282   0.0000       0.587333        15.9821 
 283   0.0000       0.591116        16.0851 
 284   0.0000       0.592316        16.1177 
 285   0.0000       0.593152        16.1405 
 286   0.0000       0.594197        16.1689 
 287   0.0000       0.595917        16.2157 
 288   0.0000       0.596512        16.2319 
 289   0.0000       0.599370        16.3097 
 290   0.0000       0.600732        16.3467 
 291   0.0000       0.601576        16.3697 
 292   0.0000       0.603030        16.4093 
 293   0.0000       0.605854        16.4861 
 294   0.0000       0.608447        16.5567 
 295   0.0000       0.609755        16.5923 
 296   0.0000       0.611500        16.6398 
 297   0.0000       0.613342        16.6899 
 298   0.0000       0.614466        16.7205 
 299   0.0000       0.619005        16.8440 
 300   0.0000       0.620374        16.8812 
 301   0.0000       0.622054        16.9270 
 302   0.0000       0.624232        16.9862 
 303   0.0000       0.624761        17.0006 
 304   0.0000       0.626414        17.0456 
 305   0.0000       0.629423        17.1275 
 306   0.0000       0.631084        17.1727 
 307   0.0000       0.632401        17.2085 
 308   0.0000       0.634780        17.2732 
 309   0.0000       0.638247        17.3676 
 310   0.0000       0.640553        17.4303 
 311   0.0000       0.642474        17.4826 
 312   0.0000       0.645017        17.5518 
 313   0.0000       0.647616        17.6225 
 314   0.0000       0.651088        17.7170 
 315   0.0000       0.654313        17.8048 
 316   0.0000       0.662439        18.0259 
 317   0.0000       0.663694        18.0600 
 318   0.0000       0.664603        18.0848 
 319   0.0000       0.665102        18.0983 
 320   0.0000       0.667223        18.1561 
 321   0.0000       0.672460        18.2986 
 322   0.0000       0.675109        18.3707 
 323   0.0000       0.677740        18.4422 
 324   0.0000       0.680455        18.5161 
 325   0.0000       0.683493        18.5988 
 326   0.0000       0.684577        18.6283 
 327   0.0000       0.689333        18.7577 
 328   0.0000       0.693517        18.8715 
 329   0.0000       0.697832        18.9890 
 330   0.0000       0.699433        19.0325 
 331   0.0000       0.701513        19.0891 
 332   0.0000       0.703877        19.1535 
 333   0.0000       0.705738        19.2041 
 334   0.0000       0.707516        19.2525 
 335   0.0000       0.709939        19.3184 
 336   0.0000       0.714456        19.4413 
 337   0.0000       0.715402        19.4671 
 338   0.0000       0.718889        19.5620 
 339   0.0000       0.720996        19.6193 
 340   0.0000       0.726395        19.7662 
 341   0.0000       0.729172        19.8418 
 342   0.0000       0.732362        19.9286 
 343   0.0000       0.734305        19.9815 
 344   0.0000       0.735711        20.0197 
 345   0.0000       0.737512        20.0687 
 346   0.0000       0.738485        20.0952 
 347   0.0000       0.743345        20.2274 
 348   0.0000       0.746911        20.3245 
 349   0.0000       0.750053        20.4100 
 350   0.0000       0.753948        20.5160 
 351   0.0000       0.755835        20.5673 
 352   0.0000       0.761927        20.7331 
 353   0.0000       0.765134        20.8203 
 354   0.0000       0.768294        20.9063 
 355   0.0000       0.776224        21.1221 
 356   0.0000       0.781481        21.2652 
 357   0.0000       0.781990        21.2790 
 358   0.0000       0.784507        21.3475 
 359   0.0000       0.789930        21.4951 
 360   0.0000       0.800458        21.7816 
 361   0.0000       0.803945        21.8764 
 362   0.0000       0.809650        22.0317 
 363   0.0000       0.816054        22.2060 
 364   0.0000       0.820328        22.3222 
 365   0.0000       0.826967        22.5029 
 366   0.0000       0.832000        22.6399 
 367   0.0000       0.835108        22.7244 
 368   0.0000       0.839708        22.8496 
 369   0.0000       0.844257        22.9734 
 370   0.0000       0.846725        23.0405 
 371   0.0000       0.856308        23.3013 
 372   0.0000       0.857761        23.3409 
 373   0.0000       0.859371        23.3847 
 374   0.0000       0.864209        23.5163 
 375   0.0000       0.867145        23.5962 
 376   0.0000       0.869831        23.6693 
 377   0.0000       0.870743        23.6941 
 378   0.0000       0.874567        23.7982 
 379   0.0000       0.876982        23.8639 
 380   0.0000       0.882262        24.0076 
 381   0.0000       0.885811        24.1041 
 382   0.0000       0.895402        24.3651 
 383   0.0000       0.899333        24.4721 
 384   0.0000       0.904530        24.6135 
 385   0.0000       0.909565        24.7505 
 386   0.0000       0.916540        24.9403 
 387   0.0000       0.921068        25.0635 
 388   0.0000       0.929259        25.2864 
 389   0.0000       0.941562        25.6212 
 390   0.0000       0.946439        25.7539 
 391   0.0000       0.952282        25.9129 
 392   0.0000       0.955510        26.0008 
 393   0.0000       0.956730        26.0339 
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 844   0.0000       3.065937        83.4284 
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 847   0.0000       3.089947        84.0817 
 848   0.0000       3.092993        84.1646 
 849   0.0000       3.101779        84.4037 
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 851   0.0000       3.115197        84.7688 
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 864   0.0000       3.171965        86.3136 
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 866   0.0000       3.184117        86.6442 
 867   0.0000       3.184612        86.6577 
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 869   0.0000       3.197458        87.0073 
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 872   0.0000       3.216872        87.5355 
 873   0.0000       3.218125        87.5696 
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 875   0.0000       3.226083        87.7862 
 876   0.0000       3.230560        87.9080 
 877   0.0000       3.253923        88.5437 
 878   0.0000       3.258110        88.6577 
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 880   0.0000       3.261805        88.7582 
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 887   0.0000       3.292602        89.5963 
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 935   0.0000       3.471434        94.4625 
 936   0.0000       3.475650        94.5772 
 937   0.0000       3.487508        94.8999 
 938   0.0000       3.490090        94.9702 
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 940   0.0000       3.494183        95.0815 
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 942   0.0000       3.511736        95.5592 
 943   0.0000       3.518018        95.7301 
 944   0.0000       3.521982        95.8380 
 945   0.0000       3.529215        96.0348 
 946   0.0000       3.535330        96.2012 
 947   0.0000       3.535588        96.2082 
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 949   0.0000       3.541813        96.3776 
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 963   0.0000       3.599051        97.9351 
 964   0.0000       3.600355        97.9706 
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 967   0.0000       3.606951        98.1501 
 968   0.0000       3.612657        98.3054 
 969   0.0000       3.616873        98.4201 
 970   0.0000       3.617176        98.4284 
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 972   0.0000       3.621557        98.5476 
 973   0.0000       3.625194        98.6465 
 974   0.0000       3.633178        98.8638 
 975   0.0000       3.634625        98.9032 
 976   0.0000       3.638855        99.0183 
 977   0.0000       3.641387        99.0872 
 978   0.0000       3.642977        99.1304 
 979   0.0000       3.644292        99.1662 
 980   0.0000       3.651125        99.3522 
 981   0.0000       3.652353        99.3856 
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 983   0.0000       3.659075        99.5685 
 984   0.0000       3.661870        99.6445 
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 987   0.0000       3.669883        99.8626 
 988   0.0000       3.673390        99.9580 
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 990   0.0000       3.681369       100.1751 
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 993   0.0000       3.686638       100.3185 
 994   0.0000       3.695593       100.5622 
 995   0.0000       3.700147       100.6861 
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 997   0.0000       3.709475       100.9400 
 998   0.0000       3.715913       101.1151 
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 1003   0.0000       3.739095       101.7459 
 1004   0.0000       3.742388       101.8355 
 1005   0.0000       3.744118       101.8826 
 1006   0.0000       3.745922       101.9317 
 1007   0.0000       3.747881       101.9850 
 1008   0.0000       3.754102       102.1543 
 1009   0.0000       3.755212       102.1845 
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 1020   0.0000       3.803102       103.4877 
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 1022   0.0000       3.813152       103.7611 
 1023   0.0000       3.817083       103.8681 
 1024   0.0000       3.819586       103.9362 
 1025   0.0000       3.825296       104.0916 
 1026   0.0000       3.832976       104.3006 
 1027   0.0000       3.835354       104.3653 
 1028   0.0000       3.838248       104.4440 
 1029   0.0000       3.844136       104.6043 
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 1032   0.0000       3.856680       104.9456 
 1033   0.0000       3.860361       105.0458 
 1034   0.0000       3.863217       105.1235 
 1035   0.0000       3.868161       105.2580 
 1036   0.0000       3.875178       105.4490 
 1037   0.0000       3.877719       105.5181 
 1038   0.0000       3.881374       105.6176 
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 1040   0.0000       3.902583       106.1947 
 1041   0.0000       3.907288       106.3227 
 1042   0.0000       3.907995       106.3420 
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 1045   0.0000       3.931443       106.9800 
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 1047   0.0000       3.938657       107.1763 
 1048   0.0000       3.942004       107.2674 
 1049   0.0000       3.945906       107.3735 
 1050   0.0000       3.948410       107.4417 
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 1052   0.0000       3.979516       108.2881 
 1053   0.0000       3.994479       108.6953 
 1054   0.0000       3.999804       108.8402 
 1055   0.0000       4.004302       108.9626 
 1056   0.0000       4.005699       109.0006 
 1057   0.0000       4.008964       109.0895 
 1058   0.0000       4.011353       109.1545 
 1059   0.0000       4.013812       109.2214 
 1060   0.0000       4.020484       109.4029 
 1061   0.0000       4.025273       109.5333 
 1062   0.0000       4.031871       109.7128 
 1063   0.0000       4.040837       109.9568 
 1064   0.0000       4.048870       110.1753 
 1065   0.0000       4.053421       110.2992 
 1066   0.0000       4.060886       110.5023 
 1067   0.0000       4.065388       110.6248 
 1068   0.0000       4.071411       110.7887 
 1069   0.0000       4.084676       111.1497 
 1070   0.0000       4.086869       111.2094 
 1071   0.0000       4.096086       111.4602 
 1072   0.0000       4.108775       111.8054 
 1073   0.0000       4.114588       111.9636 
 1074   0.0000       4.123940       112.2181 
 1075   0.0000       4.127090       112.3038 
 1076   0.0000       4.132123       112.4408 
 1077   0.0000       4.136958       112.5723 
 1078   0.0000       4.142559       112.7248 
 1079   0.0000       4.151339       112.9637 
 1080   0.0000       4.159134       113.1758 
 1081   0.0000       4.160006       113.1995 
 1082   0.0000       4.165477       113.3484 
 1083   0.0000       4.170203       113.4770 
 1084   0.0000       4.176674       113.6531 
 1085   0.0000       4.180174       113.7483 
 1086   0.0000       4.183045       113.8265 
 1087   0.0000       4.187334       113.9432 
 1088   0.0000       4.192614       114.0868 
 1089   0.0000       4.198803       114.2552 
 1090   0.0000       4.202678       114.3607 
 1091   0.0000       4.205007       114.4241 
 1092   0.0000       4.207888       114.5024 
 1093   0.0000       4.212770       114.6353 
 1094   0.0000       4.213588       114.6576 
 1095   0.0000       4.219178       114.8097 
 1096   0.0000       4.230198       115.1095 
 1097   0.0000       4.233558       115.2010 
 1098   0.0000       4.237549       115.3096 
 1099   0.0000       4.238694       115.3407 
 1100   0.0000       4.244124       115.4885 
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 1102   0.0000       4.252669       115.7210 
 1103   0.0000       4.255922       115.8095 
 1104   0.0000       4.257535       115.8534 
 1105   0.0000       4.260804       115.9424 
 1106   0.0000       4.268177       116.1430 
 1107   0.0000       4.273239       116.2807 
 1108   0.0000       4.290204       116.7424 
 1109   0.0000       4.291607       116.7806 
 1110   0.0000       4.300448       117.0211 
 1111   0.0000       4.300843       117.0319 
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 1115   0.0000       4.318455       117.5111 
 1116   0.0000       4.321639       117.5978 
 1117   0.0000       4.322223       117.6137 
 1118   0.0000       4.329623       117.8150 
 1119   0.0000       4.334697       117.9531 
 1120   0.0000       4.335850       117.9845 
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 1122   0.0000       4.343948       118.2048 
 1123   0.0000       4.344560       118.2215 
 1124   0.0000       4.345625       118.2505 
 1125   0.0000       4.354385       118.4888 
 1126   0.0000       4.371086       118.9433 
 1127   0.0000       4.377714       119.1237 
 1128   0.0000       4.380475       119.1988 
 1129   0.0000       4.385407       119.3330 
 1130   0.0000       4.386898       119.3736 
 1131   0.0000       4.388722       119.4232 
 1132   0.0000       4.391585       119.5011 
 1133   0.0000       4.401425       119.7689 
 1134   0.0000       4.421858       120.3249 
 1135   0.0000       4.421991       120.3285 
 1136   0.0000       4.429600       120.5356 
 1137   0.0000       4.433598       120.6443 
 1138   0.0000       4.436106       120.7126 
 1139   0.0000       4.447370       121.0191 
 1140   0.0000       4.463540       121.4591 
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 1143   0.0000       4.490541       122.1938 
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 1145   0.0000       4.496806       122.3643 
 1146   0.0000       4.504862       122.5835 
 1147   0.0000       4.506178       122.6193 
 1148   0.0000       4.513942       122.8306 
 1149   0.0000       4.516408       122.8977 
 1150   0.0000       4.521411       123.0339 
 1151   0.0000       4.526326       123.1676 
 1152   0.0000       4.534055       123.3779 
 1153   0.0000       4.540779       123.5609 
 1154   0.0000       4.545606       123.6922 
 1155   0.0000       4.546822       123.7253 
 1156   0.0000       4.553910       123.9182 
 1157   0.0000       4.563668       124.1837 
 1158   0.0000       4.570027       124.3568 
 1159   0.0000       4.571884       124.4073 
 1160   0.0000       4.575318       124.5007 
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 1162   0.0000       4.593251       124.9887 
 1163   0.0000       4.597286       125.0985 
 1164   0.0000       4.603234       125.2604 
 1165   0.0000       4.606215       125.3415 
 1166   0.0000       4.616932       125.6331 
 1167   0.0000       4.624172       125.8301 
 1168   0.0000       4.628442       125.9463 
 1169   0.0000       4.634628       126.1147 
 1170   0.0000       4.642871       126.3390 
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 1173   0.0000       4.660124       126.8084 
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 1177   0.0000       4.689101       127.5969 
 1178   0.0000       4.708151       128.1153 
 1179   0.0000       4.710464       128.1782 
 1180   0.0000       4.716861       128.3523 
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 1182   0.0000       4.722848       128.5152 
 1183   0.0000       4.736334       128.8822 
 1184   0.0000       4.743213       129.0694 
 1185   0.0000       4.745209       129.1237 
 1186   0.0000       4.753606       129.3522 
 1187   0.0000       4.767704       129.7358 
 1188   0.0000       4.779252       130.0501 
 1189   0.0000       4.782877       130.1487 
 1190   0.0000       4.801333       130.6509 
 1191   0.0000       4.805603       130.7671 
 1192   0.0000       4.809603       130.8760 
 1193   0.0000       4.814911       131.0204 
 1194   0.0000       4.817951       131.1031 
 1195   0.0000       4.844421       131.8234 
 1196   0.0000       4.850563       131.9905 
 1197   0.0000       4.851886       132.0265 
 1198   0.0000       4.857614       132.1824 
 1199   0.0000       4.863917       132.3539 
 1200   0.0000       4.879581       132.7801 
 1201   0.0000       4.887837       133.0048 
 1202   0.0000       4.896823       133.2493 
 1203   0.0000       4.903419       133.4288 
 1204   0.0000       4.927568       134.0859 
 1205   0.0000       4.937084       134.3449 
 1206   0.0000       4.987327       135.7121 
 1207   0.0000       4.991626       135.8291 
 1208   0.0000       4.995001       135.9209 
 1209   0.0000       5.013594       136.4268 
 1210   0.0000       5.030128       136.8767 
 1211   0.0000       5.041484       137.1858 
 1212   0.0000       5.044480       137.2673 
 1213   0.0000       5.053495       137.5126 
 1214   0.0000       5.068024       137.9079 
 1215   0.0000       5.071310       137.9974 
 1216   0.0000       5.086836       138.4198 
 1217   0.0000       5.111087       139.0797 
 1218   0.0000       5.115320       139.1949 
 1219   0.0000       5.124897       139.4555 
 1220   0.0000       5.125356       139.4680 
 1221   0.0000       5.132514       139.6628 
 1222   0.0000       5.140025       139.8672 
 1223   0.0000       5.142572       139.9365 
 1224   0.0000       5.148783       140.1055 
 1225   0.0000       5.159631       140.4007 
 1226   0.0000       5.173165       140.7690 
 1227   0.0000       5.188158       141.1770 
 1228   0.0000       5.198688       141.4635 
 1229   0.0000       5.201397       141.5372 
 1230   0.0000       5.214740       141.9003 
 1231   0.0000       5.224025       142.1530 
 1232   0.0000       5.233735       142.4172 
 1233   0.0000       5.234886       142.4485 
 1234   0.0000       5.241150       142.6189 
 1235   0.0000       5.264556       143.2559 
 1236   0.0000       5.269579       143.3925 
 1237   0.0000       5.273729       143.5055 
 1238   0.0000       5.276489       143.5806 
 1239   0.0000       5.281099       143.7060 
 1240   0.0000       5.289387       143.9315 
 1241   0.0000       5.290652       143.9660 
 1242   0.0000       5.318045       144.7113 
 1243   0.0000       5.330156       145.0409 
 1244   0.0000       5.346062       145.4738 
 1245   0.0000       5.346976       145.4986 
 1246   0.0000       5.348252       145.5333 
 1247   0.0000       5.356751       145.7646 
 1248   0.0000       5.363157       145.9389 
 1249   0.0000       5.366692       146.0351 
 1250   0.0000       5.369643       146.1154 
 1251   0.0000       5.375972       146.2876 
 1252   0.0000       5.386778       146.5817 
 1253   0.0000       5.389472       146.6550 
 1254   0.0000       5.391085       146.6989 
 1255   0.0000       5.408664       147.1772 
 1256   0.0000       5.409554       147.2014 
 1257   0.0000       5.422586       147.5561 
 1258   0.0000       5.434538       147.8813 
 1259   0.0000       5.482633       149.1900 
 1260   0.0000      23.235393       632.2672 
 1261   0.0000      23.265355       633.0825 
 1262   0.0000      23.322061       634.6255 
 1263   0.0000      23.332115       634.8991 
 1264   0.0000      23.393338       636.5651 
 1265   0.0000      23.400958       636.7724 
 1266   0.0000      23.460349       638.3886 
 1267   0.0000      23.551370       640.8654 
 1268   0.0000      23.554859       640.9603 
 1269   0.0000      23.559872       641.0967 
 1270   0.0000      23.581781       641.6929 
 1271   0.0000      23.592276       641.9785 
 1272   0.0000      23.594333       642.0345 
 1273   0.0000      23.607155       642.3833 
 1274   0.0000      23.610989       642.4877 
 1275   0.0000      23.620337       642.7421 
 1276   0.0000      23.624401       642.8526 
 1277   0.0000      23.628014       642.9509 
 1278   0.0000      23.633112       643.0897 
 1279   0.0000      23.638311       643.2311 
 1280   0.0000      23.641897       643.3287 
 1281   0.0000      23.659036       643.7951 
 1282   0.0000      23.676198       644.2621 
 1283   0.0000      23.683206       644.4528 
 1284   0.0000      23.688376       644.5935 
 1285   0.0000      23.700106       644.9127 
 1286   0.0000      23.718057       645.4011 
 1287   0.0000      23.743927       646.1051 
 1288   0.0000      23.754216       646.3851 
 1289   0.0000      23.785922       647.2478 

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

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 C :   -0.130428
   1 C :   -0.224503
   2 C :   -0.104384
   3 C :   -0.161508
   4 C :   -0.208464
   5 H :    0.088353
   6 H :    0.087730
   7 H :    0.093616
   8 H :    0.086507
   9 H :    0.086334
  10 H :    0.045420
  11 H :    0.091669
  12 H :    0.075593
  13 H :    0.078800
  14 H :    0.092342
  15 C :   -0.174147
  16 C :   -0.128645
  17 C :   -0.191077
  18 C :   -0.185224
  19 C :   -0.152159
  20 H :    0.081039
  21 H :    0.076971
  22 H :    0.081008
  23 H :    0.095348
  24 H :    0.079142
  25 H :    0.089879
  26 H :    0.085328
  27 H :    0.080499
  28 H :    0.099743
  29 H :    0.067723
  30 C :   -0.190572
  31 C :   -0.139057
  32 C :   -0.151175
  33 C :   -0.138550
  34 C :   -0.182261
  35 H :    0.081735
  36 H :    0.072699
  37 H :    0.094666
  38 H :    0.070559
  39 H :    0.070720
  40 H :    0.093237
  41 H :    0.079085
  42 H :    0.079357
  43 H :    0.079387
  44 H :    0.080760
  45 C :   -0.145765
  46 C :   -0.189741
  47 C :   -0.205081
  48 C :   -0.103927
  49 C :   -0.176667
  50 H :    0.074781
  51 H :    0.084306
  52 H :    0.091965
  53 H :    0.069661
  54 H :    0.078281
  55 H :    0.090406
  56 H :    0.082033
  57 H :    0.065395
  58 H :    0.100420
  59 H :    0.079094
  60 C :   -0.183738
  61 C :   -0.217363
  62 C :   -0.092219
  63 C :   -0.166192
  64 C :   -0.136717
  65 H :    0.073525
  66 H :    0.086269
  67 H :    0.074747
  68 H :    0.085945
  69 H :    0.088977
  70 H :    0.064039
  71 H :    0.065897
  72 H :    0.093818
  73 H :    0.076892
  74 H :    0.086676
  75 C :   -0.175984
  76 C :   -0.120071
  77 C :   -0.187429
  78 C :   -0.104014
  79 C :   -0.212833
  80 H :    0.069289
  81 H :    0.097290
  82 H :    0.077379
  83 H :    0.072065
  84 H :    0.071658
  85 H :    0.089073
  86 H :    0.100315
  87 H :    0.062352
  88 H :    0.078207
  89 H :    0.083890
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.227871
   1 C :   -0.229552
   2 C :   -0.256311
   3 C :   -0.254525
   4 C :   -0.255070
   5 H :    0.114778
   6 H :    0.125856
   7 H :    0.115417
   8 H :    0.118159
   9 H :    0.118625
  10 H :    0.137022
  11 H :    0.119114
  12 H :    0.125030
  13 H :    0.127692
  14 H :    0.126492
  15 C :   -0.250952
  16 C :   -0.241395
  17 C :   -0.239316
  18 C :   -0.236483
  19 C :   -0.248701
  20 H :    0.121591
  21 H :    0.121853
  22 H :    0.123934
  23 H :    0.130480
  24 H :    0.116970
  25 H :    0.123815
  26 H :    0.107748
  27 H :    0.123958
  28 H :    0.120139
  29 H :    0.125717
  30 C :   -0.229842
  31 C :   -0.238353
  32 C :   -0.227863
  33 C :   -0.235513
  34 C :   -0.239433
  35 H :    0.115583
  36 H :    0.106448
  37 H :    0.117462
  38 H :    0.124747
  39 H :    0.117338
  40 H :    0.120463
  41 H :    0.121178
  42 H :    0.112806
  43 H :    0.117645
  44 H :    0.117592
  45 C :   -0.230152
  46 C :   -0.245792
  47 C :   -0.251990
  48 C :   -0.235400
  49 C :   -0.231045
  50 H :    0.118591
  51 H :    0.114558
  52 H :    0.113907
  53 H :    0.117567
  54 H :    0.123902
  55 H :    0.115612
  56 H :    0.123064
  57 H :    0.127722
  58 H :    0.118460
  59 H :    0.119919
  60 C :   -0.241559
  61 C :   -0.251091
  62 C :   -0.251346
  63 C :   -0.233024
  64 C :   -0.232309
  65 H :    0.126204
  66 H :    0.113329
  67 H :    0.115890
  68 H :    0.122723
  69 H :    0.125143
  70 H :    0.121959
  71 H :    0.135199
  72 H :    0.109532
  73 H :    0.120718
  74 H :    0.116711
  75 C :   -0.236605
  76 C :   -0.252164
  77 C :   -0.233407
  78 C :   -0.242153
  79 C :   -0.231922
  80 H :    0.126350
  81 H :    0.109074
  82 H :    0.118561
  83 H :    0.125173
  84 H :    0.121696
  85 H :    0.119831
  86 H :    0.123977
  87 H :    0.122345
  88 H :    0.110423
  89 H :    0.117351

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.794293  s :     2.794293
      pz      :     1.023635  p :     3.032873
      px      :     1.011417
      py      :     0.997821
      dz2     :     0.086134  d :     0.364424
      dxz     :     0.061437
      dyz     :     0.040204
      dx2y2   :     0.073774
      dxy     :     0.102875
      f0      :     0.004560  f :     0.036280
      f+1     :     0.005050
      f-1     :     0.001608
      f+2     :     0.005616
      f-2     :     0.006802
      f+3     :     0.006349
      f-3     :     0.006296
  1 C s       :     2.808002  s :     2.808002
      pz      :     1.029182  p :     3.028257
      px      :     1.001060
      py      :     0.998016
      dz2     :     0.058424  d :     0.359024
      dxz     :     0.067453
      dyz     :     0.075555
      dx2y2   :     0.084089
      dxy     :     0.073502
      f0      :     0.003619  f :     0.034270
      f+1     :     0.003564
      f-1     :     0.005852
      f+2     :     0.004632
      f-2     :     0.004181
      f+3     :     0.006235
      f-3     :     0.006186
  2 C s       :     2.784391  s :     2.784391
      pz      :     1.004927  p :     3.024701
      px      :     1.015754
      py      :     1.004019
      dz2     :     0.086124  d :     0.406915
      dxz     :     0.093835
      dyz     :     0.034204
      dx2y2   :     0.116592
      dxy     :     0.076160
      f0      :     0.004372  f :     0.040304
      f+1     :     0.006834
      f-1     :     0.003340
      f+2     :     0.005104
      f-2     :     0.006390
      f+3     :     0.007365
      f-3     :     0.006898
  3 C s       :     2.779487  s :     2.779487
      pz      :     1.015289  p :     3.030560
      px      :     1.008803
      py      :     1.006467
      dz2     :     0.076969  d :     0.402689
      dxz     :     0.069246
      dyz     :     0.060116
      dx2y2   :     0.087663
      dxy     :     0.108695
      f0      :     0.005333  f :     0.041790
      f+1     :     0.002482
      f-1     :     0.005266
      f+2     :     0.005657
      f-2     :     0.006594
      f+3     :     0.009440
      f-3     :     0.007017
  4 C s       :     2.796356  s :     2.796356
      pz      :     1.008118  p :     3.015923
      px      :     1.005500
      py      :     1.002305
      dz2     :     0.044923  d :     0.402597
      dxz     :     0.095374
      dyz     :     0.090968
      dx2y2   :     0.095157
      dxy     :     0.076176
      f0      :     0.002918  f :     0.040194
      f+1     :     0.007153
      f-1     :     0.006167
      f+2     :     0.005479
      f-2     :     0.003991
      f+3     :     0.007276
      f-3     :     0.007209
  5 H s       :     0.821853  s :     0.821853
      pz      :     0.016711  p :     0.063369
      px      :     0.020849
      py      :     0.025809
  6 H s       :     0.817112  s :     0.817112
      pz      :     0.032789  p :     0.057031
      px      :     0.012574
      py      :     0.011669
  7 H s       :     0.827788  s :     0.827788
      pz      :     0.025988  p :     0.056795
      px      :     0.012897
      py      :     0.017909
  8 H s       :     0.827018  s :     0.827018
      pz      :     0.015597  p :     0.054823
      px      :     0.027552
      py      :     0.011674
  9 H s       :     0.823634  s :     0.823634
      pz      :     0.012953  p :     0.057741
      px      :     0.011811
      py      :     0.032978
 10 H s       :     0.812061  s :     0.812061
      pz      :     0.027807  p :     0.050918
      px      :     0.012907
      py      :     0.010204
 11 H s       :     0.825156  s :     0.825156
      pz      :     0.015291  p :     0.055730
      px      :     0.022781
      py      :     0.017658
 12 H s       :     0.816330  s :     0.816330
      pz      :     0.031892  p :     0.058641
      px      :     0.012299
      py      :     0.014450
 13 H s       :     0.820165  s :     0.820165
      pz      :     0.020590  p :     0.052143
      px      :     0.020577
      py      :     0.010976
 14 H s       :     0.824863  s :     0.824863
      pz      :     0.020217  p :     0.048645
      px      :     0.009639
      py      :     0.018788
 15 C s       :     2.768405  s :     2.768405
      pz      :     1.004866  p :     3.024493
      px      :     1.001597
      py      :     1.018030
      dz2     :     0.118271  d :     0.415525
      dxz     :     0.095402
      dyz     :     0.071148
      dx2y2   :     0.048729
      dxy     :     0.081974
      f0      :     0.006841  f :     0.042529
      f+1     :     0.008078
      f-1     :     0.007737
      f+2     :     0.007773
      f-2     :     0.005566
      f+3     :     0.003037
      f-3     :     0.003496
 16 C s       :     2.776747  s :     2.776747
      pz      :     1.002725  p :     3.028486
      px      :     1.007715
      py      :     1.018047
      dz2     :     0.073509  d :     0.394703
      dxz     :     0.106575
      dyz     :     0.070390
      dx2y2   :     0.081490
      dxy     :     0.062740
      f0      :     0.009119  f :     0.041460
      f+1     :     0.006258
      f-1     :     0.004956
      f+2     :     0.004017
      f-2     :     0.006382
      f+3     :     0.005661
      f-3     :     0.005066
 17 C s       :     2.789995  s :     2.789995
      pz      :     0.992878  p :     3.025417
      px      :     1.011293
      py      :     1.021246
      dz2     :     0.079064  d :     0.385830
      dxz     :     0.091698
      dyz     :     0.069605
      dx2y2   :     0.072872
      dxy     :     0.072591
      f0      :     0.008002  f :     0.038073
      f+1     :     0.006454
      f-1     :     0.004340
      f+2     :     0.004689
      f-2     :     0.005055
      f+3     :     0.004834
      f-3     :     0.004699
 18 C s       :     2.792099  s :     2.792099
      pz      :     0.993518  p :     3.029526
      px      :     1.015644
      py      :     1.020364
      dz2     :     0.099255  d :     0.377112
      dxz     :     0.088113
      dyz     :     0.056224
      dx2y2   :     0.065247
      dxy     :     0.068272
      f0      :     0.005038  f :     0.037747
      f+1     :     0.008430
      f-1     :     0.006653
      f+2     :     0.004370
      f-2     :     0.005373
      f+3     :     0.002302
      f-3     :     0.005580
 19 C s       :     2.778561  s :     2.778561
      pz      :     1.000811  p :     3.030503
      px      :     1.009804
      py      :     1.019887
      dz2     :     0.072812  d :     0.397924
      dxz     :     0.092012
      dyz     :     0.087260
      dx2y2   :     0.076094
      dxy     :     0.069746
      f0      :     0.005554  f :     0.041713
      f+1     :     0.010246
      f-1     :     0.003802
      f+2     :     0.005683
      f-2     :     0.004959
      f+3     :     0.006901
      f-3     :     0.004568
 20 H s       :     0.819313  s :     0.819313
      pz      :     0.012274  p :     0.059096
      px      :     0.025465
      py      :     0.021357
 21 H s       :     0.818876  s :     0.818876
      pz      :     0.014228  p :     0.059270
      px      :     0.015254
      py      :     0.029789
 22 H s       :     0.814795  s :     0.814795
      pz      :     0.014625  p :     0.061272
      px      :     0.013593
      py      :     0.033054
 23 H s       :     0.818250  s :     0.818250
      pz      :     0.018515  p :     0.051270
      px      :     0.017108
      py      :     0.015647
 24 H s       :     0.823012  s :     0.823012
      pz      :     0.016055  p :     0.060018
      px      :     0.024098
      py      :     0.019864
 25 H s       :     0.822349  s :     0.822349
      pz      :     0.013815  p :     0.053836
      px      :     0.010742
      py      :     0.029279
 26 H s       :     0.829233  s :     0.829233
      pz      :     0.015747  p :     0.063019
      px      :     0.026924
      py      :     0.020348
 27 H s       :     0.820833  s :     0.820833
      pz      :     0.011993  p :     0.055209
      px      :     0.011441
      py      :     0.031775
 28 H s       :     0.824206  s :     0.824206
      pz      :     0.026001  p :     0.055655
      px      :     0.011159
      py      :     0.018495
 29 H s       :     0.814588  s :     0.814588
      pz      :     0.014049  p :     0.059695
      px      :     0.015844
      py      :     0.029802
 30 C s       :     2.780902  s :     2.780902
      pz      :     1.036007  p :     3.033219
      px      :     0.999523
      py      :     0.997689
      dz2     :     0.043098  d :     0.379130
      dxz     :     0.069952
      dyz     :     0.086193
      dx2y2   :     0.089851
      dxy     :     0.090035
      f0      :     0.003327  f :     0.036590
      f+1     :     0.005483
      f-1     :     0.002876
      f+2     :     0.004810
      f-2     :     0.005302
      f+3     :     0.008232
      f-3     :     0.006562
 31 C s       :     2.766687  s :     2.766687
      pz      :     1.020467  p :     3.032151
      px      :     1.004658
      py      :     1.007026
      dz2     :     0.096278  d :     0.398159
      dxz     :     0.052523
      dyz     :     0.071724
      dx2y2   :     0.067981
      dxy     :     0.109653
      f0      :     0.004408  f :     0.041356
      f+1     :     0.003873
      f-1     :     0.006394
      f+2     :     0.005317
      f-2     :     0.007268
      f+3     :     0.008136
      f-3     :     0.005961
 32 C s       :     2.765849  s :     2.765849
      pz      :     1.015196  p :     3.028789
      px      :     0.995061
      py      :     1.018532
      dz2     :     0.063755  d :     0.392596
      dxz     :     0.098769
      dyz     :     0.073983
      dx2y2   :     0.078467
      dxy     :     0.077623
      f0      :     0.004724  f :     0.040628
      f+1     :     0.006929
      f-1     :     0.005704
      f+2     :     0.005479
      f-2     :     0.005095
      f+3     :     0.007272
      f-3     :     0.005426
 33 C s       :     2.765417  s :     2.765417
      pz      :     1.023348  p :     3.033927
      px      :     0.997695
      py      :     1.012885
      dz2     :     0.103046  d :     0.394497
      dxz     :     0.066305
      dyz     :     0.037524
      dx2y2   :     0.100046
      dxy     :     0.087577
      f0      :     0.005272  f :     0.041671
      f+1     :     0.004347
      f-1     :     0.002923
      f+2     :     0.008193
      f-2     :     0.007121
      f+3     :     0.006417
      f-3     :     0.007397
 34 C s       :     2.784497  s :     2.784497
      pz      :     1.021639  p :     3.021884
      px      :     0.992975
      py      :     1.007270
      dz2     :     0.044870  d :     0.394372
      dxz     :     0.094765
      dyz     :     0.079565
      dx2y2   :     0.069707
      dxy     :     0.105465
      f0      :     0.003521  f :     0.038679
      f+1     :     0.004171
      f-1     :     0.006989
      f+2     :     0.003627
      f-2     :     0.005563
      f+3     :     0.005814
      f-3     :     0.008993
 35 H s       :     0.824220  s :     0.824220
      pz      :     0.020741  p :     0.060197
      px      :     0.011989
      py      :     0.027468
 36 H s       :     0.826725  s :     0.826725
      pz      :     0.030719  p :     0.066827
      px      :     0.018598
      py      :     0.017510
 37 H s       :     0.819580  s :     0.819580
      pz      :     0.032332  p :     0.062958
      px      :     0.015033
      py      :     0.015594
 38 H s       :     0.816455  s :     0.816455
      pz      :     0.013494  p :     0.058798
      px      :     0.021751
      py      :     0.023553
 39 H s       :     0.815731  s :     0.815731
      pz      :     0.021574  p :     0.066931
      px      :     0.017353
      py      :     0.028004
 40 H s       :     0.819333  s :     0.819333
      pz      :     0.027954  p :     0.060204
      px      :     0.019576
      py      :     0.012674
 41 H s       :     0.818849  s :     0.818849
      pz      :     0.015188  p :     0.059973
      px      :     0.015230
      py      :     0.029555
 42 H s       :     0.821509  s :     0.821509
      pz      :     0.035724  p :     0.065685
      px      :     0.014871
      py      :     0.015090
 43 H s       :     0.823539  s :     0.823539
      pz      :     0.024017  p :     0.058816
      px      :     0.018706
      py      :     0.016094
 44 H s       :     0.825790  s :     0.825790
      pz      :     0.018086  p :     0.056618
      px      :     0.021526
      py      :     0.017005
 45 C s       :     2.790068  s :     2.790068
      pz      :     1.007692  p :     3.029458
      px      :     1.017248
      py      :     1.004518
      dz2     :     0.069173  d :     0.374090
      dxz     :     0.086252
      dyz     :     0.077918
      dx2y2   :     0.065523
      dxy     :     0.075223
      f0      :     0.006875  f :     0.036536
      f+1     :     0.003288
      f-1     :     0.006029
      f+2     :     0.006901
      f-2     :     0.004634
      f+3     :     0.005549
      f-3     :     0.003260
 46 C s       :     2.785157  s :     2.785157
      pz      :     1.006681  p :     3.036466
      px      :     1.013889
      py      :     1.015896
      dz2     :     0.083799  d :     0.385651
      dxz     :     0.046231
      dyz     :     0.096243
      dx2y2   :     0.082019
      dxy     :     0.077360
      f0      :     0.004327  f :     0.038518
      f+1     :     0.006336
      f-1     :     0.006087
      f+2     :     0.004495
      f-2     :     0.006259
      f+3     :     0.003766
      f-3     :     0.007248
 47 C s       :     2.780364  s :     2.780364
      pz      :     1.009311  p :     3.033232
      px      :     1.011736
      py      :     1.012185
      dz2     :     0.085721  d :     0.398258
      dxz     :     0.102674
      dyz     :     0.058417
      dx2y2   :     0.062393
      dxy     :     0.089053
      f0      :     0.006258  f :     0.040135
      f+1     :     0.005938
      f-1     :     0.005591
      f+2     :     0.004451
      f-2     :     0.006228
      f+3     :     0.007426
      f-3     :     0.004243
 48 C s       :     2.794763  s :     2.794763
      pz      :     1.008246  p :     3.033834
      px      :     1.017521
      py      :     1.008067
      dz2     :     0.080096  d :     0.369936
      dxz     :     0.074068
      dyz     :     0.091430
      dx2y2   :     0.093394
      dxy     :     0.030949
      f0      :     0.007914  f :     0.036867
      f+1     :     0.005175
      f-1     :     0.004478
      f+2     :     0.005028
      f-2     :     0.007494
      f+3     :     0.003544
      f-3     :     0.003234
 49 C s       :     2.788929  s :     2.788929
      pz      :     1.011559  p :     3.038079
      px      :     1.018437
      py      :     1.008083
      dz2     :     0.065386  d :     0.367734
      dxz     :     0.072159
      dyz     :     0.087153
      dx2y2   :     0.051640
      dxy     :     0.091395
      f0      :     0.003777  f :     0.036303
      f+1     :     0.005504
      f-1     :     0.006847
      f+2     :     0.004948
      f-2     :     0.005084
      f+3     :     0.003646
      f-3     :     0.006496
 50 H s       :     0.824895  s :     0.824895
      pz      :     0.013113  p :     0.056514
      px      :     0.015646
      py      :     0.027755
 51 H s       :     0.823696  s :     0.823696
      pz      :     0.018872  p :     0.061746
      px      :     0.028763
      py      :     0.014111
 52 H s       :     0.826563  s :     0.826563
      pz      :     0.012440  p :     0.059531
      px      :     0.031293
      py      :     0.015797
 53 H s       :     0.822413  s :     0.822413
      pz      :     0.026823  p :     0.060020
      px      :     0.013072
      py      :     0.020124
 54 H s       :     0.820100  s :     0.820100
      pz      :     0.011611  p :     0.055998
      px      :     0.019036
      py      :     0.025350
 55 H s       :     0.823577  s :     0.823577
      pz      :     0.027793  p :     0.060811
      px      :     0.018443
      py      :     0.014574
 56 H s       :     0.820996  s :     0.820996
      pz      :     0.014562  p :     0.055941
      px      :     0.011577
      py      :     0.029802
 57 H s       :     0.816766  s :     0.816766
      pz      :     0.013102  p :     0.055512
      px      :     0.031588
      py      :     0.010823
 58 H s       :     0.819326  s :     0.819326
      pz      :     0.028614  p :     0.062214
      px      :     0.017399
      py      :     0.016201
 59 H s       :     0.819927  s :     0.819927
      pz      :     0.013720  p :     0.060154
      px      :     0.025146
      py      :     0.021287
 60 C s       :     2.771876  s :     2.771876
      pz      :     1.016333  p :     3.025715
      px      :     1.000003
      py      :     1.009378
      dz2     :     0.065448  d :     0.403851
      dxz     :     0.058222
      dyz     :     0.090640
      dx2y2   :     0.093737
      dxy     :     0.095805
      f0      :     0.003904  f :     0.040117
      f+1     :     0.004622
      f-1     :     0.005836
      f+2     :     0.006326
      f-2     :     0.004665
      f+3     :     0.008378
      f-3     :     0.006385
 61 C s       :     2.778396  s :     2.778396
      pz      :     1.011856  p :     3.017272
      px      :     1.008242
      py      :     0.997174
      dz2     :     0.118663  d :     0.413622
      dxz     :     0.074971
      dyz     :     0.033545
      dx2y2   :     0.093264
      dxy     :     0.093180
      f0      :     0.005194  f :     0.041801
      f+1     :     0.005760
      f-1     :     0.002886
      f+2     :     0.004960
      f-2     :     0.008416
      f+3     :     0.007883
      f-3     :     0.006702
 62 C s       :     2.760597  s :     2.760597
      pz      :     1.012475  p :     3.027325
      px      :     1.007917
      py      :     1.006933
      dz2     :     0.049179  d :     0.419701
      dxz     :     0.104398
      dyz     :     0.072672
      dx2y2   :     0.091988
      dxy     :     0.101465
      f0      :     0.003577  f :     0.043723
      f+1     :     0.005015
      f-1     :     0.006830
      f+2     :     0.002922
      f-2     :     0.006441
      f+3     :     0.007646
      f-3     :     0.011292
 63 C s       :     2.770691  s :     2.770691
      pz      :     1.007914  p :     3.020906
      px      :     1.007811
      py      :     1.005182
      dz2     :     0.048867  d :     0.400396
      dxz     :     0.064393
      dyz     :     0.097938
      dx2y2   :     0.093597
      dxy     :     0.095601
      f0      :     0.003959  f :     0.041031
      f+1     :     0.005685
      f-1     :     0.004804
      f+2     :     0.004823
      f-2     :     0.004726
      f+3     :     0.008442
      f-3     :     0.008593
 64 C s       :     2.773489  s :     2.773489
      pz      :     1.016132  p :     3.027224
      px      :     1.001911
      py      :     1.009181
      dz2     :     0.069251  d :     0.390368
      dxz     :     0.076207
      dyz     :     0.063575
      dx2y2   :     0.092765
      dxy     :     0.088571
      f0      :     0.005199  f :     0.041228
      f+1     :     0.003746
      f-1     :     0.003029
      f+2     :     0.006940
      f-2     :     0.005404
      f+3     :     0.009665
      f-3     :     0.007245
 65 H s       :     0.814490  s :     0.814490
      pz      :     0.027509  p :     0.059306
      px      :     0.014300
      py      :     0.017497
 66 H s       :     0.824177  s :     0.824177
      pz      :     0.017501  p :     0.062494
      px      :     0.028830
      py      :     0.016163
 67 H s       :     0.826580  s :     0.826580
      pz      :     0.032689  p :     0.057530
      px      :     0.012781
      py      :     0.012060
 68 H s       :     0.824132  s :     0.824132
      pz      :     0.011377  p :     0.053145
      px      :     0.014290
      py      :     0.027479
 69 H s       :     0.818509  s :     0.818509
      pz      :     0.024404  p :     0.056349
      px      :     0.020137
      py      :     0.011807
 70 H s       :     0.811853  s :     0.811853
      pz      :     0.028781  p :     0.066188
      px      :     0.018437
      py      :     0.018970
 71 H s       :     0.812797  s :     0.812797
      pz      :     0.025810  p :     0.052004
      px      :     0.012127
      py      :     0.014067
 72 H s       :     0.822719  s :     0.822719
      pz      :     0.025889  p :     0.067749
      px      :     0.017077
      py      :     0.024783
 73 H s       :     0.819961  s :     0.819961
      pz      :     0.021419  p :     0.059321
      px      :     0.022334
      py      :     0.015568
 74 H s       :     0.822638  s :     0.822638
      pz      :     0.033303  p :     0.060651
      px      :     0.013562
      py      :     0.013787
 75 C s       :     2.776943  s :     2.776943
      pz      :     1.012713  p :     3.021779
      px      :     1.016700
      py      :     0.992366
      dz2     :     0.043319  d :     0.396918
      dxz     :     0.098781
      dyz     :     0.095128
      dx2y2   :     0.100207
      dxy     :     0.059483
      f0      :     0.003485  f :     0.040965
      f+1     :     0.007236
      f-1     :     0.005399
      f+2     :     0.005973
      f-2     :     0.004632
      f+3     :     0.006840
      f-3     :     0.007400
 76 C s       :     2.764805  s :     2.764805
      pz      :     1.010085  p :     3.021442
      px      :     1.023268
      py      :     0.988089
      dz2     :     0.047621  d :     0.422831
      dxz     :     0.086537
      dyz     :     0.105668
      dx2y2   :     0.100508
      dxy     :     0.082498
      f0      :     0.003434  f :     0.043086
      f+1     :     0.006503
      f-1     :     0.005939
      f+2     :     0.005861
      f-2     :     0.005648
      f+3     :     0.006843
      f-3     :     0.008859
 77 C s       :     2.772898  s :     2.772898
      pz      :     1.009392  p :     3.019744
      px      :     1.010159
      py      :     1.000192
      dz2     :     0.107645  d :     0.399271
      dxz     :     0.037981
      dyz     :     0.084182
      dx2y2   :     0.103553
      dxy     :     0.065910
      f0      :     0.004042  f :     0.041493
      f+1     :     0.005480
      f-1     :     0.006366
      f+2     :     0.007194
      f-2     :     0.006347
      f+3     :     0.007487
      f-3     :     0.004576
 78 C s       :     2.760576  s :     2.760576
      pz      :     1.018558  p :     3.037675
      px      :     1.010881
      py      :     1.008235
      dz2     :     0.061027  d :     0.400091
      dxz     :     0.090521
      dyz     :     0.095271
      dx2y2   :     0.050571
      dxy     :     0.102702
      f0      :     0.007803  f :     0.043811
      f+1     :     0.004135
      f-1     :     0.006024
      f+2     :     0.007063
      f-2     :     0.006445
      f+3     :     0.005956
      f-3     :     0.006385
 79 C s       :     2.771052  s :     2.771052
      pz      :     1.023916  p :     3.029364
      px      :     1.014952
      py      :     0.990496
      dz2     :     0.098754  d :     0.391959
      dxz     :     0.044308
      dyz     :     0.069608
      dx2y2   :     0.103078
      dxy     :     0.076210
      f0      :     0.003424  f :     0.039548
      f+1     :     0.005757
      f-1     :     0.005097
      f+2     :     0.007814
      f-2     :     0.005654
      f+3     :     0.005875
      f-3     :     0.005927
 80 H s       :     0.824242  s :     0.824242
      pz      :     0.018972  p :     0.049408
      px      :     0.020612
      py      :     0.009824
 81 H s       :     0.824481  s :     0.824481
      pz      :     0.025666  p :     0.066444
      px      :     0.014302
      py      :     0.026476
 82 H s       :     0.817695  s :     0.817695
      pz      :     0.020949  p :     0.063745
      px      :     0.026792
      py      :     0.016004
 83 H s       :     0.819520  s :     0.819520
      pz      :     0.023804  p :     0.055308
      px      :     0.012294
      py      :     0.019209
 84 H s       :     0.819394  s :     0.819394
      pz      :     0.012682  p :     0.058910
      px      :     0.032931
      py      :     0.013297
 85 H s       :     0.822551  s :     0.822551
      pz      :     0.031087  p :     0.057617
      px      :     0.014108
      py      :     0.012423
 86 H s       :     0.820782  s :     0.820782
      pz      :     0.017397  p :     0.055241
      px      :     0.018204
      py      :     0.019640
 87 H s       :     0.806865  s :     0.806865
      pz      :     0.022347  p :     0.070790
      px      :     0.027668
      py      :     0.020775
 88 H s       :     0.821534  s :     0.821534
      pz      :     0.034773  p :     0.068043
      px      :     0.017275
      py      :     0.015996
 89 H s       :     0.821496  s :     0.821496
      pz      :     0.013318  p :     0.061154
      px      :     0.032938
      py      :     0.014898


                      *****************************
                      * 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      6.1304     6.0000    -0.1304     3.8738     3.8738    -0.0000
  1 C      6.2245     6.0000    -0.2245     3.8962     3.8962    -0.0000
  2 C      6.1044     6.0000    -0.1044     3.8378     3.8378    -0.0000
  3 C      6.1615     6.0000    -0.1615     3.8842     3.8842     0.0000
  4 C      6.2085     6.0000    -0.2085     3.8789     3.8789     0.0000
  5 H      0.9116     1.0000     0.0884     0.9814     0.9814     0.0000
  6 H      0.9123     1.0000     0.0877     0.9766     0.9766    -0.0000
  7 H      0.9064     1.0000     0.0936     0.9741     0.9741    -0.0000
  8 H      0.9135     1.0000     0.0865     0.9734     0.9734     0.0000
  9 H      0.9137     1.0000     0.0863     0.9802     0.9802    -0.0000
 10 H      0.9546     1.0000     0.0454     0.9979     0.9979     0.0000
 11 H      0.9083     1.0000     0.0917     0.9709     0.9709     0.0000
 12 H      0.9244     1.0000     0.0756     0.9751     0.9751    -0.0000
 13 H      0.9212     1.0000     0.0788     0.9729     0.9729     0.0000
 14 H      0.9077     1.0000     0.0923     0.9699     0.9699     0.0000
 15 C      6.1741     6.0000    -0.1741     3.9074     3.9074     0.0000
 16 C      6.1286     6.0000    -0.1286     3.9000     3.9000     0.0000
 17 C      6.1911     6.0000    -0.1911     3.8919     3.8919    -0.0000
 18 C      6.1852     6.0000    -0.1852     3.8558     3.8558    -0.0000
 19 C      6.1522     6.0000    -0.1522     3.8668     3.8668     0.0000
 20 H      0.9190     1.0000     0.0810     0.9728     0.9728     0.0000
 21 H      0.9230     1.0000     0.0770     0.9764     0.9764     0.0000
 22 H      0.9190     1.0000     0.0810     0.9784     0.9784     0.0000
 23 H      0.9047     1.0000     0.0953     0.9758     0.9758     0.0000
 24 H      0.9209     1.0000     0.0791     0.9785     0.9785    -0.0000
 25 H      0.9101     1.0000     0.0899     0.9733     0.9733     0.0000
 26 H      0.9147     1.0000     0.0853     0.9769     0.9769    -0.0000
 27 H      0.9195     1.0000     0.0805     0.9701     0.9701     0.0000
 28 H      0.9003     1.0000     0.0997     0.9725     0.9725     0.0000
 29 H      0.9323     1.0000     0.0677     0.9767     0.9767     0.0000
 30 C      6.1906     6.0000    -0.1906     3.8855     3.8855    -0.0000
 31 C      6.1391     6.0000    -0.1391     3.9112     3.9112    -0.0000
 32 C      6.1512     6.0000    -0.1512     3.9036     3.9036    -0.0000
 33 C      6.1386     6.0000    -0.1386     3.8979     3.8979    -0.0000
 34 C      6.1823     6.0000    -0.1823     3.8842     3.8842    -0.0000
 35 H      0.9183     1.0000     0.0817     0.9740     0.9740    -0.0000
 36 H      0.9273     1.0000     0.0727     0.9778     0.9778     0.0000
 37 H      0.9053     1.0000     0.0947     0.9724     0.9724     0.0000
 38 H      0.9294     1.0000     0.0706     0.9841     0.9841    -0.0000
 39 H      0.9293     1.0000     0.0707     0.9822     0.9822    -0.0000
 40 H      0.9068     1.0000     0.0932     0.9721     0.9721    -0.0000
 41 H      0.9209     1.0000     0.0791     0.9769     0.9769    -0.0000
 42 H      0.9206     1.0000     0.0794     0.9820     0.9820    -0.0000
 43 H      0.9206     1.0000     0.0794     0.9733     0.9733    -0.0000
 44 H      0.9192     1.0000     0.0808     0.9763     0.9763     0.0000
 45 C      6.1458     6.0000    -0.1458     3.9100     3.9100     0.0000
 46 C      6.1897     6.0000    -0.1897     3.8709     3.8709     0.0000
 47 C      6.2051     6.0000    -0.2051     3.8782     3.8782    -0.0000
 48 C      6.1039     6.0000    -0.1039     3.8823     3.8823    -0.0000
 49 C      6.1767     6.0000    -0.1767     3.8995     3.8995     0.0000
 50 H      0.9252     1.0000     0.0748     0.9817     0.9817     0.0000
 51 H      0.9157     1.0000     0.0843     0.9830     0.9830     0.0000
 52 H      0.9080     1.0000     0.0920     0.9714     0.9714    -0.0000
 53 H      0.9303     1.0000     0.0697     0.9799     0.9799     0.0000
 54 H      0.9217     1.0000     0.0783     0.9747     0.9747    -0.0000
 55 H      0.9096     1.0000     0.0904     0.9732     0.9732    -0.0000
 56 H      0.9180     1.0000     0.0820     0.9927     0.9927     0.0000
 57 H      0.9346     1.0000     0.0654     1.0068     1.0068    -0.0000
 58 H      0.8996     1.0000     0.1004     0.9742     0.9742     0.0000
 59 H      0.9209     1.0000     0.0791     0.9730     0.9730     0.0000
 60 C      6.1837     6.0000    -0.1837     3.9090     3.9090    -0.0000
 61 C      6.2174     6.0000    -0.2174     3.8939     3.8939    -0.0000
 62 C      6.0922     6.0000    -0.0922     3.8942     3.8942     0.0000
 63 C      6.1662     6.0000    -0.1662     3.9287     3.9287    -0.0000
 64 C      6.1367     6.0000    -0.1367     3.9110     3.9110     0.0000
 65 H      0.9265     1.0000     0.0735     0.9817     0.9817    -0.0000
 66 H      0.9137     1.0000     0.0863     0.9770     0.9770    -0.0000
 67 H      0.9253     1.0000     0.0747     0.9758     0.9758    -0.0000
 68 H      0.9141     1.0000     0.0859     0.9743     0.9743    -0.0000
 69 H      0.9110     1.0000     0.0890     0.9767     0.9767    -0.0000
 70 H      0.9360     1.0000     0.0640     0.9860     0.9860    -0.0000
 71 H      0.9341     1.0000     0.0659     0.9780     0.9780    -0.0000
 72 H      0.9062     1.0000     0.0938     0.9778     0.9778    -0.0000
 73 H      0.9231     1.0000     0.0769     0.9779     0.9779     0.0000
 74 H      0.9133     1.0000     0.0867     0.9762     0.9762    -0.0000
 75 C      6.1760     6.0000    -0.1760     3.8971     3.8971    -0.0000
 76 C      6.1201     6.0000    -0.1201     3.8847     3.8847    -0.0000
 77 C      6.1874     6.0000    -0.1874     3.9388     3.9388    -0.0000
 78 C      6.1040     6.0000    -0.1040     3.8775     3.8775    -0.0000
 79 C      6.2128     6.0000    -0.2128     3.8966     3.8966    -0.0000
 80 H      0.9307     1.0000     0.0693     0.9745     0.9745     0.0000
 81 H      0.9027     1.0000     0.0973     0.9774     0.9774    -0.0000
 82 H      0.9226     1.0000     0.0774     0.9773     0.9773    -0.0000
 83 H      0.9279     1.0000     0.0721     0.9806     0.9806     0.0000
 84 H      0.9283     1.0000     0.0717     0.9827     0.9827    -0.0000
 85 H      0.9109     1.0000     0.0891     0.9712     0.9712    -0.0000
 86 H      0.8997     1.0000     0.1003     0.9696     0.9696    -0.0000
 87 H      0.9376     1.0000     0.0624     0.9895     0.9895    -0.0000
 88 H      0.9218     1.0000     0.0782     0.9805     0.9805     0.0000
 89 H      0.9161     1.0000     0.0839     0.9712     0.9712    -0.0000

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9695 B(  0-C ,  4-C ) :   0.9651 B(  0-C ,  5-H ) :   0.9890 
B(  0-C ,  6-H ) :   0.9889 B(  1-C ,  2-C ) :   0.9486 B(  1-C ,  7-H ) :   0.9849 
B(  1-C ,  8-H ) :   0.9940 B(  2-C ,  3-C ) :   0.9608 B(  2-C ,  9-H ) :   0.9870 
B(  2-C , 10-H ) :   1.0074 B(  3-C ,  4-C ) :   0.9633 B(  3-C , 11-H ) :   0.9817 
B(  3-C , 12-H ) :   0.9970 B(  4-C , 13-H ) :   0.9955 B(  4-C , 14-H ) :   0.9868 
B( 15-C , 16-C ) :   0.9746 B( 15-C , 19-C ) :   0.9683 B( 15-C , 20-H ) :   0.9962 
B( 15-C , 21-H ) :   0.9926 B( 16-C , 17-C ) :   0.9781 B( 16-C , 22-H ) :   0.9912 
B( 16-C , 23-H ) :   0.9835 B( 17-C , 18-C ) :   0.9577 B( 17-C , 24-H ) :   0.9928 
B( 17-C , 25-H ) :   0.9886 B( 18-C , 19-C ) :   0.9559 B( 18-C , 26-H ) :   0.9847 
B( 18-C , 27-H ) :   0.9976 B( 19-C , 28-H ) :   0.9783 B( 19-C , 29-H ) :   1.0013 
B( 30-C , 31-C ) :   0.9759 B( 30-C , 34-C ) :   0.9623 B( 30-C , 35-H ) :   0.9895 
B( 30-C , 36-H ) :   0.9928 B( 31-C , 32-C ) :   0.9768 B( 31-C , 37-H ) :   0.9893 
B( 31-C , 38-H ) :   0.9912 B( 32-C , 33-C ) :   0.9711 B( 32-C , 39-H ) :   1.0009 
B( 32-C , 40-H ) :   0.9877 B( 33-C , 34-C ) :   0.9697 B( 33-C , 41-H ) :   0.9927 
B( 33-C , 42-H ) :   0.9923 B( 34-C , 43-H ) :   0.9980 B( 34-C , 44-H ) :   0.9910 
B( 45-C , 46-C ) :   0.9673 B( 45-C , 49-C ) :   0.9730 B( 45-C , 50-H ) :   0.9994 
B( 45-C , 51-H ) :   0.9962 B( 46-C , 47-C ) :   0.9606 B( 46-C , 52-H ) :   0.9866 
B( 46-C , 53-H ) :   0.9992 B( 47-C , 48-C ) :   0.9618 B( 47-C , 54-H ) :   0.9969 
B( 47-C , 55-H ) :   0.9957 B( 48-C , 49-C ) :   0.9730 B( 48-C , 56-H ) :   0.9924 
B( 48-C , 57-H ) :   0.9979 B( 49-C , 58-H ) :   0.9886 B( 49-C , 59-H ) :   0.9923 
B( 60-C , 61-C ) :   0.9702 B( 60-C , 64-C ) :   0.9798 B( 60-C , 65-H ) :   0.9923 
B( 60-C , 66-H ) :   0.9855 B( 61-C , 62-C ) :   0.9661 B( 61-C , 67-H ) :   0.9895 
B( 61-C , 68-H ) :   0.9927 B( 62-C , 63-C ) :   0.9853 B( 62-C , 69-H ) :   0.9822 
B( 62-C , 70-H ) :   0.9923 B( 63-C , 64-C ) :   0.9777 B( 63-C , 71-H ) :   0.9920 
B( 63-C , 72-H ) :   0.9880 B( 64-C , 73-H ) :   0.9944 B( 64-C , 74-H ) :   0.9877 
B( 75-C , 76-C ) :   0.9746 B( 75-C , 79-C ) :   0.9716 B( 75-C , 80-H ) :   0.9916 
B( 75-C , 81-H ) :   0.9847 B( 76-C , 77-C ) :   0.9841 B( 76-C , 82-H ) :   0.9910 
B( 76-C , 83-H ) :   0.9892 B( 77-C , 78-C ) :   0.9748 B( 77-C , 84-H ) :   0.9953 
B( 77-C , 85-H ) :   0.9882 B( 78-C , 79-C ) :   0.9606 B( 78-C , 86-H ) :   0.9785 
B( 78-C , 87-H ) :   1.0054 B( 79-C , 88-H ) :   0.9966 B( 79-C , 89-H ) :   0.9919 


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

Total SCF time: 0 days 0 hours 3 min 34 sec 

Total time                  ....     214.839 sec
Sum of individual times     ....     211.012 sec  ( 98.2%)

Fock matrix formation       ....     196.729 sec  ( 91.6%)
  Split-RI-J                ....      18.383 sec  (  9.3% of F)
  Chain of spheres X        ....     177.408 sec  ( 90.2% of F)
Diagonalization             ....       2.181 sec  (  1.0%)
Density matrix formation    ....       0.327 sec  (  0.2%)
Population analysis         ....       0.561 sec  (  0.3%)
Initial guess               ....       1.819 sec  (  0.8%)
Orbital Transformation      ....       0.000 sec  (  0.0%)
Orbital Orthonormalization  ....       0.000 sec  (  0.0%)
DIIS solution               ....       1.789 sec  (  0.8%)
SOSCF solution              ....       2.009 sec  (  0.9%)

Maximum memory used throughout the entire SCF-calculation: 278.9 MB


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

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

Freezing NCore=60 chemical core electrons

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


----------------------
RI-MP2 ENERGY+GRADIENT
----------------------
Dimension of the basis                    ... 1290
Memory devoted to MP2                     ... 4500 MB   
Data format for buffers                   ... DOUBLE
Compression type for matrix containers    ... UNCOMPRESSED
Overall scaling of the MP2 energy         ...   1.000e+00
Calculating two index integrals           ... done (    0.127 sec)
Cholesky decomposition of the V-matrix    ... done
Cholesky decomposition of V**-1           ... done (    0.919 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 (    1.635 sec)
  Aux angular momentum 1               ... done (    2.574 sec)
  Aux angular momentum 2               ... done (    2.660 sec)
  Aux angular momentum 3               ... done (    1.726 sec)
  Aux angular momentum 4               ... done (    0.723 sec)
Closing buffer VIJ ( 0.17 GB; CompressionRatio= 1.00)
Closing buffer VIA ( 3.33 GB; CompressionRatio= 1.00)
  Phase 1 completed in     9.536 sec
Second Phase: sorting and transformation of aux index

IJ-Transformation
Memory available                       ... 4226 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     0.756 sec

IA-Transformation
Memory available                       ... 4226 MB 
Max. # MO pairs treated in a batch     ... 8    
# of internal orbitals                 ... 120
# batches for internal orbitals        ... 1
Closing buffer IAV ( 3.33 GB; CompressionRatio= 1.00)
(ia|v) transformation done in     6.307 sec

  Phase 2 completed in     7.675 sec
RI-Integral transformation completed in    17.220 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 =  1260.694 sec
Deleting buffer (Ka|jb)[aa] ...done

-----------------------------------------------
 RI-MP2 CORRELATION ENERGY:     -5.054025721 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                  ...    24213
Total number of batches                      ...      420
Average number of points per batch           ...       57
Average number of grid points per atom       ...      269

Memory available               ... 4114.7 MB
Memory needed per perturbation ...  84.0 MB
Perturbations treated per batch... 1
Number of batches              ... 1
     CP-SCF ITERATION   0:   1.6286e-01 (   8.3 sec)
     CP-SCF ITERATION   1:   3.4884e-02 (   8.4 sec)
     CP-SCF ITERATION   2:   7.8299e-03 (   8.5 sec)
     CP-SCF ITERATION   3:   1.4608e-03 (   8.5 sec)
     CP-SCF ITERATION   4:   4.1372e-04 (   8.5 sec)
     CP-SCF ITERATION   5:   8.4604e-05 (   8.6 sec)
                    *** THE CP-SCF HAS CONVERGED ***
done
Finalizing the relaxed density                   ... done
Transforming P to the AO basis                   ... done
Storing the relaxed density                      ... done

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

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

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

Starting the three-index derivative integrals:

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

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

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

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


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

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

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

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

Total number of grid points                  ...   406998
Total number of batches                      ...     6404
Average number of points per batch           ...       63
Average number of grid points per atom       ...     4522
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 :   -0.137422
   1 C :   -0.232142
   2 C :   -0.111774
   3 C :   -0.169430
   4 C :   -0.216196
   5 H :    0.092042
   6 H :    0.091514
   7 H :    0.097226
   8 H :    0.090190
   9 H :    0.090316
  10 H :    0.049261
  11 H :    0.095396
  12 H :    0.079490
  13 H :    0.082592
  14 H :    0.096089
  15 C :   -0.181596
  16 C :   -0.136302
  17 C :   -0.198554
  18 C :   -0.192552
  19 C :   -0.160203
  20 H :    0.084899
  21 H :    0.080723
  22 H :    0.084832
  23 H :    0.099090
  24 H :    0.082857
  25 H :    0.093585
  26 H :    0.089221
  27 H :    0.084510
  28 H :    0.103385
  29 H :    0.071683
  30 C :   -0.197857
  31 C :   -0.146665
  32 C :   -0.158622
  33 C :   -0.146124
  34 C :   -0.190005
  35 H :    0.085404
  36 H :    0.076471
  37 H :    0.098493
  38 H :    0.074365
  39 H :    0.074478
  40 H :    0.096979
  41 H :    0.083003
  42 H :    0.083088
  43 H :    0.083183
  44 H :    0.084534
  45 C :   -0.153766
  46 C :   -0.197562
  47 C :   -0.211821
  48 C :   -0.112458
  49 C :   -0.184168
  50 H :    0.078426
  51 H :    0.088157
  52 H :    0.095831
  53 H :    0.073592
  54 H :    0.081988
  55 H :    0.094310
  56 H :    0.085721
  57 H :    0.068989
  58 H :    0.104400
  59 H :    0.083162
  60 C :   -0.191614
  61 C :   -0.224658
  62 C :   -0.100609
  63 C :   -0.173526
  64 C :   -0.145188
  65 H :    0.077465
  66 H :    0.090222
  67 H :    0.078631
  68 H :    0.089892
  69 H :    0.093058
  70 H :    0.068057
  71 H :    0.069738
  72 H :    0.097746
  73 H :    0.080823
  74 H :    0.090497
  75 C :   -0.183798
  76 C :   -0.128107
  77 C :   -0.195221
  78 C :   -0.111753
  79 C :   -0.220695
  80 H :    0.073266
  81 H :    0.101203
  82 H :    0.081348
  83 H :    0.076051
  84 H :    0.075504
  85 H :    0.092953
  86 H :    0.104127
  87 H :    0.066182
  88 H :    0.082129
  89 H :    0.088017
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.231303
   1 C :   -0.233817
   2 C :   -0.259417
   3 C :   -0.257671
   4 C :   -0.258901
   5 H :    0.116632
   6 H :    0.127657
   7 H :    0.117332
   8 H :    0.120002
   9 H :    0.120488
  10 H :    0.138631
  11 H :    0.120923
  12 H :    0.126634
  13 H :    0.129408
  14 H :    0.128333
  15 C :   -0.254029
  16 C :   -0.244633
  17 C :   -0.243029
  18 C :   -0.240327
  19 C :   -0.252066
  20 H :    0.123226
  21 H :    0.123498
  22 H :    0.125600
  23 H :    0.132282
  24 H :    0.118721
  25 H :    0.125594
  26 H :    0.109609
  27 H :    0.125686
  28 H :    0.122015
  29 H :    0.127247
  30 C :   -0.233659
  31 C :   -0.241438
  32 C :   -0.231201
  33 C :   -0.238569
  34 C :   -0.243214
  35 H :    0.117331
  36 H :    0.108182
  37 H :    0.119236
  38 H :    0.126393
  39 H :    0.118924
  40 H :    0.122207
  41 H :    0.122859
  42 H :    0.114516
  43 H :    0.119359
  44 H :    0.119384
  45 C :   -0.233784
  46 C :   -0.249440
  47 C :   -0.255315
  48 C :   -0.239170
  49 C :   -0.234613
  50 H :    0.120338
  51 H :    0.116413
  52 H :    0.115737
  53 H :    0.119268
  54 H :    0.125539
  55 H :    0.117378
  56 H :    0.124884
  57 H :    0.129483
  58 H :    0.120375
  59 H :    0.121704
  60 C :   -0.245024
  61 C :   -0.254973
  62 C :   -0.254155
  63 C :   -0.236466
  64 C :   -0.235843
  65 H :    0.127821
  66 H :    0.115109
  67 H :    0.117615
  68 H :    0.124532
  69 H :    0.126908
  70 H :    0.123514
  71 H :    0.136733
  72 H :    0.111363
  73 H :    0.122408
  74 H :    0.118504
  75 C :   -0.240410
  76 C :   -0.255100
  77 C :   -0.237053
  78 C :   -0.245172
  79 C :   -0.235580
  80 H :    0.128029
  81 H :    0.110939
  82 H :    0.120227
  83 H :    0.126846
  84 H :    0.123363
  85 H :    0.121579
  86 H :    0.125798
  87 H :    0.123824
  88 H :    0.112161
  89 H :    0.119069

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.792571  s :     2.792571
      pz      :     1.015749  p :     3.006652
      px      :     1.001843
      py      :     0.989060
      dz2     :     0.091151  d :     0.390163
      dxz     :     0.066919
      dyz     :     0.045718
      dx2y2   :     0.078949
      dxy     :     0.107426
      f0      :     0.005489  f :     0.041917
      f+1     :     0.005839
      f-1     :     0.002325
      f+2     :     0.006369
      f-2     :     0.007511
      f+3     :     0.007345
      f-3     :     0.007039
  1 C s       :     2.806323  s :     2.806323
      pz      :     1.021158  p :     3.002553
      px      :     0.992680
      py      :     0.988715
      dz2     :     0.063647  d :     0.385081
      dxz     :     0.073008
      dyz     :     0.080570
      dx2y2   :     0.088823
      dxy     :     0.079033
      f0      :     0.004342  f :     0.039859
      f+1     :     0.004308
      f-1     :     0.006624
      f+2     :     0.005429
      f-2     :     0.005140
      f+3     :     0.007096
      f-3     :     0.006920
  2 C s       :     2.782606  s :     2.782606
      pz      :     0.996817  p :     2.998446
      px      :     1.005635
      py      :     0.995994
      dz2     :     0.091258  d :     0.432224
      dxz     :     0.098537
      dyz     :     0.040133
      dx2y2   :     0.120803
      dxy     :     0.081493
      f0      :     0.005198  f :     0.046142
      f+1     :     0.007737
      f-1     :     0.004074
      f+2     :     0.005836
      f-2     :     0.007196
      f+3     :     0.008131
      f-3     :     0.007969
  3 C s       :     2.777764  s :     2.777764
      pz      :     1.007637  p :     3.004324
      px      :     0.999813
      py      :     0.996875
      dz2     :     0.082314  d :     0.427962
      dxz     :     0.074123
      dyz     :     0.065517
      dx2y2   :     0.092803
      dxy     :     0.113206
      f0      :     0.006204  f :     0.047621
      f+1     :     0.003300
      f-1     :     0.006031
      f+2     :     0.006419
      f-2     :     0.007329
      f+3     :     0.010228
      f-3     :     0.008111
  4 C s       :     2.794587  s :     2.794587
      pz      :     1.000505  p :     2.990504
      px      :     0.996536
      py      :     0.993463
      dz2     :     0.050396  d :     0.427857
      dxz     :     0.100505
      dyz     :     0.095837
      dx2y2   :     0.100434
      dxy     :     0.080685
      f0      :     0.003683  f :     0.045953
      f+1     :     0.007871
      f-1     :     0.006873
      f+2     :     0.006705
      f-2     :     0.004747
      f+3     :     0.008087
      f-3     :     0.007986
  5 H s       :     0.814503  s :     0.814503
      pz      :     0.018204  p :     0.068865
      px      :     0.022687
      py      :     0.027974
  6 H s       :     0.809800  s :     0.809800
      pz      :     0.035549  p :     0.062543
      px      :     0.013968
      py      :     0.013026
  7 H s       :     0.820382  s :     0.820382
      pz      :     0.028259  p :     0.062285
      px      :     0.014355
      py      :     0.019672
  8 H s       :     0.819584  s :     0.819584
      pz      :     0.017195  p :     0.060413
      px      :     0.030140
      py      :     0.013079
  9 H s       :     0.816220  s :     0.816220
      pz      :     0.014331  p :     0.063292
      px      :     0.013174
      py      :     0.035787
 10 H s       :     0.804627  s :     0.804627
      pz      :     0.030565  p :     0.056742
      px      :     0.014559
      py      :     0.011617
 11 H s       :     0.817871  s :     0.817871
      pz      :     0.016815  p :     0.061206
      px      :     0.024943
      py      :     0.019448
 12 H s       :     0.809021  s :     0.809021
      pz      :     0.034669  p :     0.064345
      px      :     0.013793
      py      :     0.015882
 13 H s       :     0.812754  s :     0.812754
      pz      :     0.022680  p :     0.057838
      px      :     0.022792
      py      :     0.012366
 14 H s       :     0.817519  s :     0.817519
      pz      :     0.022249  p :     0.054148
      px      :     0.011055
      py      :     0.020845
 15 C s       :     2.766600  s :     2.766600
      pz      :     0.994695  p :     2.998494
      px      :     0.993126
      py      :     1.010674
      dz2     :     0.122588  d :     0.440526
      dxz     :     0.100581
      dyz     :     0.075937
      dx2y2   :     0.054303
      dxy     :     0.087117
      f0      :     0.007767  f :     0.048408
      f+1     :     0.009231
      f-1     :     0.008449
      f+2     :     0.008516
      f-2     :     0.006381
      f+3     :     0.003786
      f-3     :     0.004279
 16 C s       :     2.775034  s :     2.775034
      pz      :     0.993707  p :     3.002350
      px      :     0.998253
      py      :     1.010391
      dz2     :     0.079081  d :     0.419982
      dxz     :     0.110980
      dyz     :     0.075277
      dx2y2   :     0.086591
      dxy     :     0.068051
      f0      :     0.009936  f :     0.047266
      f+1     :     0.007288
      f-1     :     0.005695
      f+2     :     0.004796
      f-2     :     0.007139
      f+3     :     0.006401
      f-3     :     0.006011
 17 C s       :     2.788249  s :     2.788249
      pz      :     0.983630  p :     2.999527
      px      :     1.002100
      py      :     1.013797
      dz2     :     0.084788  d :     0.411459
      dxz     :     0.095978
      dyz     :     0.074491
      dx2y2   :     0.078157
      dxy     :     0.078045
      f0      :     0.008974  f :     0.043794
      f+1     :     0.007303
      f-1     :     0.005070
      f+2     :     0.005375
      f-2     :     0.005750
      f+3     :     0.005623
      f-3     :     0.005699
 18 C s       :     2.790371  s :     2.790371
      pz      :     0.983758  p :     3.003453
      px      :     1.006662
      py      :     1.013033
      dz2     :     0.104229  d :     0.403077
      dxz     :     0.093116
      dyz     :     0.061282
      dx2y2   :     0.070943
      dxy     :     0.073507
      f0      :     0.006102  f :     0.043426
      f+1     :     0.009219
      f-1     :     0.007351
      f+2     :     0.005149
      f-2     :     0.006081
      f+3     :     0.003082
      f-3     :     0.006441
 19 C s       :     2.776818  s :     2.776818
      pz      :     0.992109  p :     3.004281
      px      :     0.999766
      py      :     1.012406
      dz2     :     0.077825  d :     0.423468
      dxz     :     0.097515
      dyz     :     0.092167
      dx2y2   :     0.081250
      dxy     :     0.074711
      f0      :     0.006316  f :     0.047500
      f+1     :     0.011041
      f-1     :     0.004639
      f+2     :     0.006717
      f-2     :     0.005854
      f+3     :     0.007624
      f-3     :     0.005309
 20 H s       :     0.811998  s :     0.811998
      pz      :     0.013680  p :     0.064776
      px      :     0.027852
      py      :     0.023243
 21 H s       :     0.811578  s :     0.811578
      pz      :     0.015726  p :     0.064924
      px      :     0.016817
      py      :     0.032382
 22 H s       :     0.807543  s :     0.807543
      pz      :     0.016132  p :     0.066856
      px      :     0.014972
      py      :     0.035752
 23 H s       :     0.811063  s :     0.811063
      pz      :     0.020463  p :     0.056655
      px      :     0.018927
      py      :     0.017265
 24 H s       :     0.815608  s :     0.815608
      pz      :     0.017649  p :     0.065671
      px      :     0.026350
      py      :     0.021672
 25 H s       :     0.814994  s :     0.814994
      pz      :     0.015410  p :     0.059412
      px      :     0.012152
      py      :     0.031849
 26 H s       :     0.821735  s :     0.821735
      pz      :     0.017288  p :     0.068657
      px      :     0.029271
      py      :     0.022098
 27 H s       :     0.813340  s :     0.813340
      pz      :     0.013437  p :     0.060974
      px      :     0.012915
      py      :     0.034622
 28 H s       :     0.816935  s :     0.816935
      pz      :     0.028323  p :     0.061050
      px      :     0.012509
      py      :     0.020219
 29 H s       :     0.807227  s :     0.807227
      pz      :     0.015640  p :     0.065526
      px      :     0.017433
      py      :     0.032452
 30 C s       :     2.779161  s :     2.779161
      pz      :     1.028143  p :     3.007178
      px      :     0.989813
      py      :     0.989222
      dz2     :     0.048896  d :     0.405015
      dxz     :     0.074931
      dyz     :     0.091380
      dx2y2   :     0.094446
      dxy     :     0.095363
      f0      :     0.004078  f :     0.042305
      f+1     :     0.006257
      f-1     :     0.003656
      f+2     :     0.005578
      f-2     :     0.006182
      f+3     :     0.009004
      f-3     :     0.007551
 31 C s       :     2.764955  s :     2.764955
      pz      :     1.012209  p :     3.005796
      px      :     0.995541
      py      :     0.998046
      dz2     :     0.100985  d :     0.423515
      dxz     :     0.057692
      dyz     :     0.077284
      dx2y2   :     0.073184
      dxy     :     0.114371
      f0      :     0.005249  f :     0.047170
      f+1     :     0.004657
      f-1     :     0.007342
      f+2     :     0.006107
      f-2     :     0.008015
      f+3     :     0.008899
      f-3     :     0.006902
 32 C s       :     2.764072  s :     2.764072
      pz      :     1.006932  p :     3.002689
      px      :     0.986073
      py      :     1.009684
      dz2     :     0.068894  d :     0.418026
      dxz     :     0.103368
      dyz     :     0.079740
      dx2y2   :     0.083856
      dxy     :     0.082169
      f0      :     0.005492  f :     0.046414
      f+1     :     0.007741
      f-1     :     0.006504
      f+2     :     0.006593
      f-2     :     0.005872
      f+3     :     0.008024
      f-3     :     0.006187
 33 C s       :     2.763658  s :     2.763658
      pz      :     1.015397  p :     3.007653
      px      :     0.987801
      py      :     1.004454
      dz2     :     0.107797  d :     0.419787
      dxz     :     0.071439
      dyz     :     0.043373
      dx2y2   :     0.104652
      dxy     :     0.092525
      f0      :     0.006279  f :     0.047471
      f+1     :     0.005128
      f-1     :     0.003664
      f+2     :     0.008903
      f-2     :     0.007904
      f+3     :     0.007386
      f-3     :     0.008206
 34 C s       :     2.782712  s :     2.782712
      pz      :     1.013698  p :     2.996260
      px      :     0.984518
      py      :     0.998043
      dz2     :     0.050226  d :     0.419817
      dxz     :     0.099815
      dyz     :     0.084708
      dx2y2   :     0.074347
      dxy     :     0.110721
      f0      :     0.004282  f :     0.044425
      f+1     :     0.004908
      f-1     :     0.007647
      f+2     :     0.004362
      f-2     :     0.006817
      f+3     :     0.006670
      f-3     :     0.009740
 35 H s       :     0.816861  s :     0.816861
      pz      :     0.022482  p :     0.065808
      px      :     0.013363
      py      :     0.029963
 36 H s       :     0.819294  s :     0.819294
      pz      :     0.033173  p :     0.072524
      px      :     0.020248
      py      :     0.019103
 37 H s       :     0.812327  s :     0.812327
      pz      :     0.034920  p :     0.068438
      px      :     0.016453
      py      :     0.017065
 38 H s       :     0.809174  s :     0.809174
      pz      :     0.014901  p :     0.064433
      px      :     0.023847
      py      :     0.025686
 39 H s       :     0.808449  s :     0.808449
      pz      :     0.023351  p :     0.072627
      px      :     0.018897
      py      :     0.030379
 40 H s       :     0.812104  s :     0.812104
      pz      :     0.030284  p :     0.065689
      px      :     0.021402
      py      :     0.014003
 41 H s       :     0.811595  s :     0.811595
      pz      :     0.016631  p :     0.065546
      px      :     0.016749
      py      :     0.032166
 42 H s       :     0.814249  s :     0.814249
      pz      :     0.038576  p :     0.071235
      px      :     0.016240
      py      :     0.016419
 43 H s       :     0.816129  s :     0.816129
      pz      :     0.026179  p :     0.064511
      px      :     0.020598
      py      :     0.017734
 44 H s       :     0.818398  s :     0.818398
      pz      :     0.019841  p :     0.062219
      px      :     0.023665
      py      :     0.018713
 45 C s       :     2.788364  s :     2.788364
      pz      :     0.998343  p :     3.003245
      px      :     1.008892
      py      :     0.996010
      dz2     :     0.074104  d :     0.399962
      dxz     :     0.091211
      dyz     :     0.083356
      dx2y2   :     0.070641
      dxy     :     0.080651
      f0      :     0.007611  f :     0.042213
      f+1     :     0.004050
      f-1     :     0.006870
      f+2     :     0.007673
      f-2     :     0.005657
      f+3     :     0.006337
      f-3     :     0.004015
 46 C s       :     2.783431  s :     2.783431
      pz      :     0.997878  p :     3.010160
      px      :     1.005485
      py      :     1.006797
      dz2     :     0.089058  d :     0.411591
      dxz     :     0.051720
      dyz     :     0.101246
      dx2y2   :     0.086598
      dxy     :     0.082969
      f0      :     0.005079  f :     0.044257
      f+1     :     0.007096
      f-1     :     0.007136
      f+2     :     0.005199
      f-2     :     0.007030
      f+3     :     0.004619
      f-3     :     0.008099
 47 C s       :     2.778610  s :     2.778610
      pz      :     1.000470  p :     3.006803
      px      :     1.002700
      py      :     1.003633
      dz2     :     0.090935  d :     0.423967
      dxz     :     0.107657
      dyz     :     0.063504
      dx2y2   :     0.067344
      dxy     :     0.094527
      f0      :     0.007007  f :     0.045935
      f+1     :     0.007097
      f-1     :     0.006315
      f+2     :     0.005176
      f-2     :     0.007036
      f+3     :     0.008255
      f-3     :     0.005048
 48 C s       :     2.793119  s :     2.793119
      pz      :     0.998498  p :     3.007312
      px      :     1.009191
      py      :     0.999624
      dz2     :     0.084844  d :     0.396183
      dxz     :     0.079670
      dyz     :     0.096413
      dx2y2   :     0.098397
      dxy     :     0.036858
      f0      :     0.008649  f :     0.042555
      f+1     :     0.006088
      f-1     :     0.005263
      f+2     :     0.006076
      f-2     :     0.008221
      f+3     :     0.004308
      f-3     :     0.003952
 49 C s       :     2.787232  s :     2.787232
      pz      :     1.002648  p :     3.011443
      px      :     1.009888
      py      :     0.998907
      dz2     :     0.070465  d :     0.393955
      dxz     :     0.077561
      dyz     :     0.092638
      dx2y2   :     0.056769
      dxy     :     0.096523
      f0      :     0.004534  f :     0.041983
      f+1     :     0.006237
      f-1     :     0.007656
      f+2     :     0.005703
      f-2     :     0.006197
      f+3     :     0.004409
      f-3     :     0.007247
 50 H s       :     0.817514  s :     0.817514
      pz      :     0.014569  p :     0.062148
      px      :     0.017267
      py      :     0.030312
 51 H s       :     0.816259  s :     0.816259
      pz      :     0.020625  p :     0.067328
      px      :     0.031135
      py      :     0.015568
 52 H s       :     0.819144  s :     0.819144
      pz      :     0.013804  p :     0.065119
      px      :     0.033975
      py      :     0.017340
 53 H s       :     0.814914  s :     0.814914
      pz      :     0.029336  p :     0.065818
      px      :     0.014453
      py      :     0.022028
 54 H s       :     0.812698  s :     0.812698
      pz      :     0.013084  p :     0.061762
      px      :     0.020886
      py      :     0.027793
 55 H s       :     0.816155  s :     0.816155
      pz      :     0.030255  p :     0.066468
      px      :     0.020242
      py      :     0.015971
 56 H s       :     0.813578  s :     0.813578
      pz      :     0.016203  p :     0.061538
      px      :     0.012943
      py      :     0.032392
 57 H s       :     0.809422  s :     0.809422
      pz      :     0.014590  p :     0.061095
      px      :     0.034295
      py      :     0.012209
 58 H s       :     0.811832  s :     0.811832
      pz      :     0.031010  p :     0.067794
      px      :     0.019000
      py      :     0.017783
 59 H s       :     0.812444  s :     0.812444
      pz      :     0.015227  p :     0.065852
      px      :     0.027394
      py      :     0.023231
 60 C s       :     2.770119  s :     2.770119
      pz      :     1.008200  p :     2.999723
      px      :     0.991620
      py      :     0.999903
      dz2     :     0.070702  d :     0.429217
      dxz     :     0.064078
      dyz     :     0.095244
      dx2y2   :     0.099125
      dxy     :     0.100067
      f0      :     0.004677  f :     0.045965
      f+1     :     0.005368
      f-1     :     0.006676
      f+2     :     0.007281
      f-2     :     0.005456
      f+3     :     0.009116
      f-3     :     0.007390
 61 C s       :     2.776647  s :     2.776647
      pz      :     1.004161  p :     2.991780
      px      :     0.998616
      py      :     0.989002
      dz2     :     0.123101  d :     0.438884
      dxz     :     0.080283
      dyz     :     0.039303
      dx2y2   :     0.097765
      dxy     :     0.098433
      f0      :     0.006169  f :     0.047663
      f+1     :     0.006598
      f-1     :     0.003659
      f+2     :     0.005713
      f-2     :     0.009165
      f+3     :     0.008834
      f-3     :     0.007525
 62 C s       :     2.758840  s :     2.758840
      pz      :     1.004942  p :     3.001054
      px      :     0.999098
      py      :     0.997015
      dz2     :     0.054940  d :     0.444592
      dxz     :     0.109050
      dyz     :     0.077517
      dx2y2   :     0.096158
      dxy     :     0.106927
      f0      :     0.004341  f :     0.049670
      f+1     :     0.005928
      f-1     :     0.007621
      f+2     :     0.003676
      f-2     :     0.007389
      f+3     :     0.008664
      f-3     :     0.012051
 63 C s       :     2.768921  s :     2.768921
      pz      :     1.000569  p :     2.995069
      px      :     0.998064
      py      :     0.996436
      dz2     :     0.054630  d :     0.425625
      dxz     :     0.069461
      dyz     :     0.102816
      dx2y2   :     0.098170
      dxy     :     0.100547
      f0      :     0.004723  f :     0.046852
      f+1     :     0.006414
      f-1     :     0.005700
      f+2     :     0.005613
      f-2     :     0.005617
      f+3     :     0.009366
      f-3     :     0.009418
 64 C s       :     2.771778  s :     2.771778
      pz      :     1.008868  p :     3.001235
      px      :     0.992926
      py      :     0.999440
      dz2     :     0.074721  d :     0.415826
      dxz     :     0.081320
      dyz     :     0.068542
      dx2y2   :     0.098208
      dxy     :     0.093035
      f0      :     0.006070  f :     0.047004
      f+1     :     0.004590
      f-1     :     0.003843
      f+2     :     0.007736
      f-2     :     0.006094
      f+3     :     0.010430
      f-3     :     0.008241
 65 H s       :     0.807143  s :     0.807143
      pz      :     0.030007  p :     0.065037
      px      :     0.015738
      py      :     0.019292
 66 H s       :     0.816778  s :     0.816778
      pz      :     0.019052  p :     0.068113
      px      :     0.031296
      py      :     0.017764
 67 H s       :     0.819141  s :     0.819141
      pz      :     0.035600  p :     0.063244
      px      :     0.014207
      py      :     0.013436
 68 H s       :     0.816718  s :     0.816718
      pz      :     0.012762  p :     0.058751
      px      :     0.015898
      py      :     0.030090
 69 H s       :     0.811269  s :     0.811269
      pz      :     0.026506  p :     0.061823
      px      :     0.022119
      py      :     0.013198
 70 H s       :     0.804605  s :     0.804605
      pz      :     0.031199  p :     0.071881
      px      :     0.020130
      py      :     0.020552
 71 H s       :     0.805531  s :     0.805531
      pz      :     0.028363  p :     0.057736
      px      :     0.013572
      py      :     0.015802
 72 H s       :     0.815422  s :     0.815422
      pz      :     0.027844  p :     0.073215
      px      :     0.018554
      py      :     0.026818
 73 H s       :     0.812669  s :     0.812669
      pz      :     0.023313  p :     0.064923
      px      :     0.024472
      py      :     0.017138
 74 H s       :     0.815346  s :     0.815346
      pz      :     0.035960  p :     0.066150
      px      :     0.015002
      py      :     0.015189
 75 C s       :     2.775219  s :     2.775219
      pz      :     1.004601  p :     2.995986
      px      :     1.007972
      py      :     0.983412
      dz2     :     0.048716  d :     0.422441
      dxz     :     0.103830
      dyz     :     0.100028
      dx2y2   :     0.105535
      dxy     :     0.064333
      f0      :     0.004253  f :     0.046764
      f+1     :     0.007967
      f-1     :     0.006134
      f+2     :     0.007265
      f-2     :     0.005363
      f+3     :     0.007605
      f-3     :     0.008176
 76 C s       :     2.763005  s :     2.763005
      pz      :     1.002082  p :     2.995515
      px      :     1.014176
      py      :     0.979257
      dz2     :     0.052946  d :     0.447572
      dxz     :     0.091871
      dyz     :     0.110078
      dx2y2   :     0.105719
      dxy     :     0.086958
      f0      :     0.004228  f :     0.049008
      f+1     :     0.007237
      f-1     :     0.006717
      f+2     :     0.007041
      f-2     :     0.006435
      f+3     :     0.007699
      f-3     :     0.009652
 77 C s       :     2.771158  s :     2.771158
      pz      :     1.001274  p :     2.994096
      px      :     1.002534
      py      :     0.990288
      dz2     :     0.112113  d :     0.424509
      dxz     :     0.043835
      dyz     :     0.089292
      dx2y2   :     0.108308
      dxy     :     0.070961
      f0      :     0.004935  f :     0.047291
      f+1     :     0.006271
      f-1     :     0.007252
      f+2     :     0.007968
      f-2     :     0.007124
      f+3     :     0.008319
      f-3     :     0.005421
 78 C s       :     2.758836  s :     2.758836
      pz      :     1.009396  p :     3.011000
      px      :     1.002335
      py      :     0.999268
      dz2     :     0.065841  d :     0.425683
      dxz     :     0.095698
      dyz     :     0.100597
      dx2y2   :     0.055699
      dxy     :     0.107848
      f0      :     0.008526  f :     0.049654
      f+1     :     0.004899
      f-1     :     0.006799
      f+2     :     0.007811
      f-2     :     0.007781
      f+3     :     0.006689
      f-3     :     0.007150
 79 C s       :     2.769294  s :     2.769294
      pz      :     1.015416  p :     3.003285
      px      :     1.006932
      py      :     0.980938
      dz2     :     0.103537  d :     0.417685
      dxz     :     0.050188
      dyz     :     0.075035
      dx2y2   :     0.107776
      dxy     :     0.081149
      f0      :     0.004350  f :     0.045316
      f+1     :     0.006569
      f-1     :     0.005848
      f+2     :     0.008565
      f-2     :     0.006451
      f+3     :     0.006695
      f-3     :     0.006838
 80 H s       :     0.816854  s :     0.816854
      pz      :     0.020985  p :     0.055116
      px      :     0.022896
      py      :     0.011235
 81 H s       :     0.817106  s :     0.817106
      pz      :     0.027674  p :     0.071954
      px      :     0.015658
      py      :     0.028622
 82 H s       :     0.810385  s :     0.810385
      pz      :     0.022767  p :     0.069388
      px      :     0.029102
      py      :     0.017519
 83 H s       :     0.812216  s :     0.812216
      pz      :     0.026052  p :     0.060938
      px      :     0.013671
      py      :     0.021216
 84 H s       :     0.812084  s :     0.812084
      pz      :     0.014038  p :     0.064552
      px      :     0.035808
      py      :     0.014706
 85 H s       :     0.815271  s :     0.815271
      pz      :     0.033777  p :     0.063150
      px      :     0.015530
      py      :     0.013843
 86 H s       :     0.813593  s :     0.813593
      pz      :     0.019100  p :     0.060609
      px      :     0.019982
      py      :     0.021527
 87 H s       :     0.799675  s :     0.799675
      pz      :     0.024104  p :     0.076500
      px      :     0.029785
      py      :     0.022611
 88 H s       :     0.814058  s :     0.814058
      pz      :     0.037627  p :     0.073781
      px      :     0.018767
      py      :     0.017388
 89 H s       :     0.814086  s :     0.814086
      pz      :     0.014683  p :     0.066845
      px      :     0.035767
      py      :     0.016395


                      *****************************
                      * 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      6.1374     6.0000    -0.1374     3.9807     3.6590     0.3217
  1 C      6.2321     6.0000    -0.2321     4.0106     3.6750     0.3356
  2 C      6.1118     6.0000    -0.1118     3.9459     3.6233     0.3226
  3 C      6.1694     6.0000    -0.1694     3.9930     3.6719     0.3211
  4 C      6.2162     6.0000    -0.2162     3.9921     3.6605     0.3316
  5 H      0.9080     1.0000     0.0920     0.9907     0.9405     0.0501
  6 H      0.9085     1.0000     0.0915     0.9859     0.9335     0.0524
  7 H      0.9028     1.0000     0.0972     0.9834     0.9305     0.0529
  8 H      0.9098     1.0000     0.0902     0.9829     0.9286     0.0543
  9 H      0.9097     1.0000     0.0903     0.9894     0.9376     0.0518
 10 H      0.9507     1.0000     0.0493     1.0086     0.9501     0.0585
 11 H      0.9046     1.0000     0.0954     0.9801     0.9284     0.0517
 12 H      0.9205     1.0000     0.0795     0.9846     0.9320     0.0527
 13 H      0.9174     1.0000     0.0826     0.9826     0.9269     0.0558
 14 H      0.9039     1.0000     0.0961     0.9791     0.9236     0.0555
 15 C      6.1816     6.0000    -0.1816     4.0148     3.6982     0.3166
 16 C      6.1363     6.0000    -0.1363     4.0057     3.6904     0.3153
 17 C      6.1986     6.0000    -0.1986     4.0032     3.6757     0.3275
 18 C      6.1926     6.0000    -0.1926     3.9681     3.6392     0.3290
 19 C      6.1602     6.0000    -0.1602     3.9769     3.6545     0.3224
 20 H      0.9151     1.0000     0.0849     0.9823     0.9307     0.0516
 21 H      0.9193     1.0000     0.0807     0.9863     0.9340     0.0523
 22 H      0.9152     1.0000     0.0848     0.9878     0.9371     0.0507
 23 H      0.9009     1.0000     0.0991     0.9846     0.9317     0.0529
 24 H      0.9171     1.0000     0.0829     0.9882     0.9355     0.0527
 25 H      0.9064     1.0000     0.0936     0.9826     0.9288     0.0538
 26 H      0.9108     1.0000     0.0892     0.9864     0.9357     0.0507
 27 H      0.9155     1.0000     0.0845     0.9797     0.9257     0.0539
 28 H      0.8966     1.0000     0.1034     0.9814     0.9296     0.0518
 29 H      0.9283     1.0000     0.0717     0.9865     0.9335     0.0530
 30 C      6.1979     6.0000    -0.1979     3.9973     3.6710     0.3263
 31 C      6.1467     6.0000    -0.1467     4.0174     3.7031     0.3143
 32 C      6.1586     6.0000    -0.1586     4.0103     3.6959     0.3144
 33 C      6.1461     6.0000    -0.1461     4.0037     3.6915     0.3122
 34 C      6.1900     6.0000    -0.1900     3.9954     3.6700     0.3254
 35 H      0.9146     1.0000     0.0854     0.9838     0.9312     0.0526
 36 H      0.9235     1.0000     0.0765     0.9878     0.9366     0.0512
 37 H      0.9015     1.0000     0.0985     0.9812     0.9323     0.0489
 38 H      0.9256     1.0000     0.0744     0.9938     0.9410     0.0528
 39 H      0.9255     1.0000     0.0745     0.9920     0.9418     0.0502
 40 H      0.9030     1.0000     0.0970     0.9813     0.9309     0.0504
 41 H      0.9170     1.0000     0.0830     0.9862     0.9356     0.0506
 42 H      0.9169     1.0000     0.0831     0.9915     0.9426     0.0490
 43 H      0.9168     1.0000     0.0832     0.9830     0.9305     0.0525
 44 H      0.9155     1.0000     0.0845     0.9859     0.9325     0.0534
 45 C      6.1538     6.0000    -0.1538     4.0197     3.6946     0.3252
 46 C      6.1976     6.0000    -0.1976     3.9843     3.6556     0.3288
 47 C      6.2118     6.0000    -0.2118     3.9894     3.6642     0.3252
 48 C      6.1125     6.0000    -0.1125     3.9924     3.6630     0.3294
 49 C      6.1842     6.0000    -0.1842     4.0109     3.6837     0.3273
 50 H      0.9216     1.0000     0.0784     0.9917     0.9378     0.0539
 51 H      0.9118     1.0000     0.0882     0.9921     0.9410     0.0511
 52 H      0.9042     1.0000     0.0958     0.9805     0.9293     0.0512
 53 H      0.9264     1.0000     0.0736     0.9897     0.9362     0.0534
 54 H      0.9180     1.0000     0.0820     0.9847     0.9297     0.0550
 55 H      0.9057     1.0000     0.0943     0.9824     0.9314     0.0510
 56 H      0.9143     1.0000     0.0857     1.0023     0.9484     0.0539
 57 H      0.9310     1.0000     0.0690     1.0165     0.9613     0.0553
 58 H      0.8956     1.0000     0.1044     0.9829     0.9331     0.0499
 59 H      0.9168     1.0000     0.0832     0.9825     0.9302     0.0523
 60 C      6.1916     6.0000    -0.1916     4.0200     3.6973     0.3228
 61 C      6.2247     6.0000    -0.2247     4.0055     3.6798     0.3257
 62 C      6.1006     6.0000    -0.1006     3.9992     3.6880     0.3112
 63 C      6.1735     6.0000    -0.1735     4.0352     3.7175     0.3176
 64 C      6.1452     6.0000    -0.1452     4.0177     3.7005     0.3172
 65 H      0.9225     1.0000     0.0775     0.9914     0.9389     0.0526
 66 H      0.9098     1.0000     0.0902     0.9863     0.9360     0.0503
 67 H      0.9214     1.0000     0.0786     0.9857     0.9329     0.0528
 68 H      0.9101     1.0000     0.0899     0.9834     0.9298     0.0537
 69 H      0.9069     1.0000     0.0931     0.9857     0.9349     0.0508
 70 H      0.9319     1.0000     0.0681     0.9958     0.9458     0.0500
 71 H      0.9303     1.0000     0.0697     0.9882     0.9326     0.0556
 72 H      0.9023     1.0000     0.0977     0.9868     0.9389     0.0479
 73 H      0.9192     1.0000     0.0808     0.9872     0.9362     0.0510
 74 H      0.9095     1.0000     0.0905     0.9853     0.9353     0.0501
 75 C      6.1838     6.0000    -0.1838     4.0073     3.6840     0.3232
 76 C      6.1281     6.0000    -0.1281     3.9914     3.6778     0.3136
 77 C      6.1952     6.0000    -0.1952     4.0467     3.7280     0.3187
 78 C      6.1118     6.0000    -0.1118     3.9826     3.6705     0.3121
 79 C      6.2207     6.0000    -0.2207     4.0100     3.6841     0.3259
 80 H      0.9267     1.0000     0.0733     0.9844     0.9290     0.0554
 81 H      0.8988     1.0000     0.1012     0.9862     0.9376     0.0486
 82 H      0.9187     1.0000     0.0813     0.9868     0.9370     0.0498
 83 H      0.9239     1.0000     0.0761     0.9903     0.9372     0.0531
 84 H      0.9245     1.0000     0.0755     0.9923     0.9404     0.0520
 85 H      0.9070     1.0000     0.0930     0.9803     0.9293     0.0510
 86 H      0.8959     1.0000     0.1041     0.9785     0.9277     0.0508
 87 H      0.9338     1.0000     0.0662     0.9994     0.9493     0.0501
 88 H      0.9179     1.0000     0.0821     0.9903     0.9407     0.0496
 89 H      0.9120     1.0000     0.0880     0.9804     0.9295     0.0509

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9013 B(  0-C ,  4-C ) :   0.9032 B(  0-C ,  5-H ) :   0.9496 
B(  0-C ,  6-H ) :   0.9471 B(  1-C ,  2-C ) :   0.8859 B(  1-C ,  7-H ) :   0.9428 
B(  1-C ,  8-H ) :   0.9505 B(  2-C ,  3-C ) :   0.8994 B(  2-C ,  9-H ) :   0.9460 
B(  2-C , 10-H ) :   0.9607 B(  3-C ,  4-C ) :   0.8995 B(  3-C , 11-H ) :   0.9409 
B(  3-C , 12-H ) :   0.9549 B(  4-C , 13-H ) :   0.9506 B(  4-C , 14-H ) :   0.9419 
B( 15-C , 16-C ) :   0.9129 B( 15-C , 19-C ) :   0.9063 B( 15-C , 20-H ) :   0.9552 
B( 15-C , 21-H ) :   0.9515 B( 16-C , 17-C ) :   0.9168 B( 16-C , 22-H ) :   0.9511 
B( 16-C , 23-H ) :   0.9411 B( 17-C , 18-C ) :   0.8911 B( 17-C , 24-H ) :   0.9511 
B( 17-C , 25-H ) :   0.9455 B( 18-C , 19-C ) :   0.8923 B( 18-C , 26-H ) :   0.9449 
B( 18-C , 27-H ) :   0.9540 B( 19-C , 28-H ) :   0.9373 B( 19-C , 29-H ) :   0.9590 
B( 30-C , 31-C ) :   0.9132 B( 30-C , 34-C ) :   0.8956 B( 30-C , 35-H ) :   0.9480 
B( 30-C , 36-H ) :   0.9528 B( 31-C , 32-C ) :   0.9156 B( 31-C , 37-H ) :   0.9505 
B( 31-C , 38-H ) :   0.9496 B( 32-C , 33-C ) :   0.9072 B( 32-C , 39-H ) :   0.9614 
B( 32-C , 40-H ) :   0.9478 B( 33-C , 34-C ) :   0.9092 B( 33-C , 41-H ) :   0.9526 
B( 33-C , 42-H ) :   0.9542 B( 34-C , 43-H ) :   0.9563 B( 34-C , 44-H ) :   0.9486 
B( 45-C , 46-C ) :   0.9029 B( 45-C , 49-C ) :   0.9085 B( 45-C , 50-H ) :   0.9568 
B( 45-C , 51-H ) :   0.9556 B( 46-C , 47-C ) :   0.8962 B( 46-C , 52-H ) :   0.9458 
B( 46-C , 53-H ) :   0.9566 B( 47-C , 48-C ) :   0.8990 B( 47-C , 54-H ) :   0.9531 
B( 47-C , 55-H ) :   0.9551 B( 48-C , 49-C ) :   0.9073 B( 48-C , 56-H ) :   0.9493 
B( 48-C , 57-H ) :   0.9538 B( 49-C , 58-H ) :   0.9484 B( 49-C , 59-H ) :   0.9505 
B( 60-C , 61-C ) :   0.9061 B( 60-C , 64-C ) :   0.9169 B( 60-C , 65-H ) :   0.9507 
B( 60-C , 66-H ) :   0.9461 B( 61-C , 62-C ) :   0.9044 B( 61-C , 67-H ) :   0.9480 
B( 61-C , 68-H ) :   0.9497 B( 62-C , 63-C ) :   0.9237 B( 62-C , 69-H ) :   0.9422 
B( 62-C , 70-H ) :   0.9534 B( 63-C , 64-C ) :   0.9134 B( 63-C , 71-H ) :   0.9478 
B( 63-C , 72-H ) :   0.9507 B( 64-C , 73-H ) :   0.9538 B( 64-C , 74-H ) :   0.9482 
B( 75-C , 76-C ) :   0.9146 B( 75-C , 79-C ) :   0.9047 B( 75-C , 80-H ) :   0.9474 
B( 75-C , 81-H ) :   0.9465 B( 76-C , 77-C ) :   0.9207 B( 76-C , 82-H ) :   0.9520 
B( 76-C , 83-H ) :   0.9475 B( 77-C , 78-C ) :   0.9132 B( 77-C , 84-H ) :   0.9543 
B( 77-C , 85-H ) :   0.9478 B( 78-C , 79-C ) :   0.8980 B( 78-C , 86-H ) :   0.9382 
B( 78-C , 87-H ) :   0.9662 B( 79-C , 88-H ) :   0.9577 B( 79-C , 89-H ) :   0.9512 



                *******************************************
                * 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 :   -0.191037
   1 C :   -0.273110
   2 C :   -0.173696
   3 C :   -0.220130
   4 C :   -0.255979
   5 H :    0.114619
   6 H :    0.113966
   7 H :    0.119826
   8 H :    0.113723
   9 H :    0.113139
  10 H :    0.087283
  11 H :    0.117595
  12 H :    0.106241
  13 H :    0.108372
  14 H :    0.118269
  15 C :   -0.230278
  16 C :   -0.190184
  17 C :   -0.244761
  18 C :   -0.243699
  19 C :   -0.214230
  20 H :    0.110782
  21 H :    0.107274
  22 H :    0.109590
  23 H :    0.120146
  24 H :    0.109677
  25 H :    0.117413
  26 H :    0.114605
  27 H :    0.111811
  28 H :    0.125975
  29 H :    0.100569
  30 C :   -0.251283
  31 C :   -0.202071
  32 C :   -0.208788
  33 C :   -0.201766
  34 C :   -0.233207
  35 H :    0.111764
  36 H :    0.105583
  37 H :    0.120538
  38 H :    0.103179
  39 H :    0.102443
  40 H :    0.118663
  41 H :    0.108432
  42 H :    0.108105
  43 H :    0.108434
  44 H :    0.110402
  45 C :   -0.207976
  46 C :   -0.250386
  47 C :   -0.250981
  48 C :   -0.178013
  49 C :   -0.238727
  50 H :    0.106311
  51 H :    0.112583
  52 H :    0.119908
  53 H :    0.102866
  54 H :    0.107945
  55 H :    0.119088
  56 H :    0.113666
  57 H :    0.101226
  58 H :    0.129524
  59 H :    0.108368
  60 C :   -0.240888
  61 C :   -0.266506
  62 C :   -0.159193
  63 C :   -0.212184
  64 C :   -0.198173
  65 H :    0.104936
  66 H :    0.114098
  67 H :    0.104626
  68 H :    0.115759
  69 H :    0.114877
  70 H :    0.093520
  71 H :    0.093792
  72 H :    0.117095
  73 H :    0.104964
  74 H :    0.113039
  75 C :   -0.227922
  76 C :   -0.181760
  77 C :   -0.236926
  78 C :   -0.169680
  79 C :   -0.269685
  80 H :    0.097765
  81 H :    0.124909
  82 H :    0.104724
  83 H :    0.102253
  84 H :    0.101490
  85 H :    0.113665
  86 H :    0.123303
  87 H :    0.094165
  88 H :    0.110264
  89 H :    0.114072
Sum of atomic charges:   -0.0000000


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

----------------------
LOEWDIN ATOMIC CHARGES
----------------------
   0 C :   -0.251352
   1 C :   -0.253844
   2 C :   -0.280197
   3 C :   -0.278089
   4 C :   -0.279725
   5 H :    0.124996
   6 H :    0.137444
   7 H :    0.127332
   8 H :    0.130279
   9 H :    0.130469
  10 H :    0.149928
  11 H :    0.130582
  12 H :    0.136209
  13 H :    0.140881
  14 H :    0.139746
  15 C :   -0.274101
  16 C :   -0.264689
  17 C :   -0.263047
  18 C :   -0.260106
  19 C :   -0.271648
  20 H :    0.132885
  21 H :    0.133692
  22 H :    0.134595
  23 H :    0.143265
  24 H :    0.128563
  25 H :    0.136209
  26 H :    0.118393
  27 H :    0.136232
  28 H :    0.132368
  29 H :    0.137274
  30 C :   -0.252813
  31 C :   -0.260580
  32 C :   -0.250095
  33 C :   -0.257378
  34 C :   -0.262457
  35 H :    0.126823
  36 H :    0.117146
  37 H :    0.127825
  38 H :    0.137263
  39 H :    0.127960
  40 H :    0.131781
  41 H :    0.132643
  42 H :    0.123138
  43 H :    0.129311
  44 H :    0.130190
  45 C :   -0.253163
  46 C :   -0.268951
  47 C :   -0.275353
  48 C :   -0.259734
  49 C :   -0.254052
  50 H :    0.130220
  51 H :    0.126379
  52 H :    0.124926
  53 H :    0.129751
  54 H :    0.136464
  55 H :    0.126451
  56 H :    0.134929
  57 H :    0.139405
  58 H :    0.129135
  59 H :    0.131712
  60 C :   -0.264521
  61 C :   -0.275033
  62 C :   -0.273173
  63 C :   -0.255774
  64 C :   -0.255030
  65 H :    0.137493
  66 H :    0.124465
  67 H :    0.127535
  68 H :    0.135702
  69 H :    0.137093
  70 H :    0.132021
  71 H :    0.148174
  72 H :    0.119532
  73 H :    0.131731
  74 H :    0.127936
  75 C :   -0.259859
  76 C :   -0.274334
  77 C :   -0.256701
  78 C :   -0.264094
  79 C :   -0.254870
  80 H :    0.139766
  81 H :    0.119271
  82 H :    0.128978
  83 H :    0.137913
  84 H :    0.133601
  85 H :    0.131052
  86 H :    0.136003
  87 H :    0.132379
  88 H :    0.120695
  89 H :    0.128625

-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
  0 C s       :     2.798707  s :     2.798707
      pz      :     1.027939  p :     3.031673
      px      :     1.006723
      py      :     0.997011
      dz2     :     0.087041  d :     0.379324
      dxz     :     0.064921
      dyz     :     0.045395
      dx2y2   :     0.077689
      dxy     :     0.104278
      f0      :     0.005261  f :     0.041648
      f+1     :     0.005898
      f-1     :     0.002319
      f+2     :     0.006330
      f-2     :     0.007494
      f+3     :     0.007171
      f-3     :     0.007174
  1 C s       :     2.812815  s :     2.812815
      pz      :     1.033594  p :     3.026917
      px      :     1.000656
      py      :     0.992668
      dz2     :     0.062793  d :     0.374480
      dxz     :     0.069556
      dyz     :     0.078112
      dx2y2   :     0.087279
      dxy     :     0.076740
      f0      :     0.004288  f :     0.039631
      f+1     :     0.004351
      f-1     :     0.006521
      f+2     :     0.005401
      f-2     :     0.005049
      f+3     :     0.007059
      f-3     :     0.006963
  2 C s       :     2.788686  s :     2.788686
      pz      :     1.009810  p :     3.023660
      px      :     1.007924
      py      :     1.005926
      dz2     :     0.088057  d :     0.422034
      dxz     :     0.096572
      dyz     :     0.039120
      dx2y2   :     0.117248
      dxy     :     0.081038
      f0      :     0.005132  f :     0.045818
      f+1     :     0.007570
      f-1     :     0.004090
      f+2     :     0.005812
      f-2     :     0.007223
      f+3     :     0.008209
      f-3     :     0.007782
  3 C s       :     2.783779  s :     2.783779
      pz      :     1.021060  p :     3.029269
      px      :     1.006598
      py      :     1.001610
      dz2     :     0.078158  d :     0.417684
      dxz     :     0.073145
      dyz     :     0.064457
      dx2y2   :     0.091100
      dxy     :     0.110824
      f0      :     0.006019  f :     0.047357
      f+1     :     0.003239
      f-1     :     0.006071
      f+2     :     0.006391
      f-2     :     0.007299
      f+3     :     0.010402
      f-3     :     0.007936
  4 C s       :     2.800573  s :     2.800573
      pz      :     1.013165  p :     3.015709
      px      :     1.002757
      py      :     0.999787
      dz2     :     0.050383  d :     0.417773
      dxz     :     0.096237
      dyz     :     0.092783
      dx2y2   :     0.096955
      dxy     :     0.081415
      f0      :     0.003663  f :     0.045671
      f+1     :     0.007809
      f-1     :     0.006830
      f+2     :     0.006476
      f-2     :     0.004789
      f+3     :     0.008076
      f-3     :     0.008027
  5 H s       :     0.805068  s :     0.805068
      pz      :     0.018705  p :     0.069936
      px      :     0.023033
      py      :     0.028198
  6 H s       :     0.798969  s :     0.798969
      pz      :     0.035424  p :     0.063587
      px      :     0.014516
      py      :     0.013648
  7 H s       :     0.809382  s :     0.809382
      pz      :     0.028448  p :     0.063287
      px      :     0.014840
      py      :     0.019999
  8 H s       :     0.808299  s :     0.808299
      pz      :     0.017653  p :     0.061422
      px      :     0.030163
      py      :     0.013606
  9 H s       :     0.805003  s :     0.805003
      pz      :     0.014955  p :     0.064528
      px      :     0.013789
      py      :     0.035783
 10 H s       :     0.792146  s :     0.792146
      pz      :     0.030611  p :     0.057926
      px      :     0.015111
      py      :     0.012205
 11 H s       :     0.807074  s :     0.807074
      pz      :     0.017320  p :     0.062344
      px      :     0.025183
      py      :     0.019841
 12 H s       :     0.798226  s :     0.798226
      pz      :     0.034626  p :     0.065564
      px      :     0.014539
      py      :     0.016399
 13 H s       :     0.800152  s :     0.800152
      pz      :     0.022950  p :     0.058966
      px      :     0.023082
      py      :     0.012934
 14 H s       :     0.805152  s :     0.805152
      pz      :     0.022401  p :     0.055102
      px      :     0.011562
      py      :     0.021139
 15 C s       :     2.772165  s :     2.772165
      pz      :     0.995516  p :     3.022995
      px      :     1.002179
      py      :     1.025299
      dz2     :     0.119591  d :     0.430837
      dxz     :     0.098434
      dyz     :     0.076834
      dx2y2   :     0.052488
      dxy     :     0.083490
      f0      :     0.007792  f :     0.048104
      f+1     :     0.009077
      f-1     :     0.008429
      f+2     :     0.008535
      f-2     :     0.006432
      f+3     :     0.003691
      f-3     :     0.004148
 16 C s       :     2.780806  s :     2.780806
      pz      :     1.000509  p :     3.027235
      px      :     1.003836
      py      :     1.022891
      dz2     :     0.076485  d :     0.409567
      dxz     :     0.108579
      dyz     :     0.074290
      dx2y2   :     0.084065
      dxy     :     0.066149
      f0      :     0.009992  f :     0.047080
      f+1     :     0.007143
      f-1     :     0.005754
      f+2     :     0.004790
      f-2     :     0.007084
      f+3     :     0.006470
      f-3     :     0.005848
 17 C s       :     2.794308  s :     2.794308
      pz      :     0.989221  p :     3.023855
      px      :     1.006882
      py      :     1.027752
      dz2     :     0.081277  d :     0.401374
      dxz     :     0.095514
      dyz     :     0.073394
      dx2y2   :     0.075840
      dxy     :     0.075349
      f0      :     0.008883  f :     0.043510
      f+1     :     0.007326
      f-1     :     0.005150
      f+2     :     0.005291
      f-2     :     0.005687
      f+3     :     0.005630
      f-3     :     0.005543
 18 C s       :     2.796785  s :     2.796785
      pz      :     0.986530  p :     3.027331
      px      :     1.013117
      py      :     1.027684
      dz2     :     0.100577  d :     0.392867
      dxz     :     0.091547
      dyz     :     0.061917
      dx2y2   :     0.067635
      dxy     :     0.071192
      f0      :     0.005987  f :     0.043123
      f+1     :     0.009338
      f-1     :     0.007314
      f+2     :     0.005124
      f-2     :     0.006041
      f+3     :     0.003091
      f-3     :     0.006226
 19 C s       :     2.782673  s :     2.782673
      pz      :     0.999049  p :     3.028271
      px      :     1.002432
      py      :     1.026790
      dz2     :     0.076916  d :     0.413451
      dxz     :     0.094829
      dyz     :     0.088857
      dx2y2   :     0.078640
      dxy     :     0.074208
      f0      :     0.006257  f :     0.047253
      f+1     :     0.011131
      f-1     :     0.004543
      f+2     :     0.006614
      f-2     :     0.005866
      f+3     :     0.007531
      f-3     :     0.005311
 20 H s       :     0.801002  s :     0.801002
      pz      :     0.014345  p :     0.066114
      px      :     0.028160
      py      :     0.023609
 21 H s       :     0.800054  s :     0.800054
      pz      :     0.016257  p :     0.066254
      px      :     0.017429
      py      :     0.032568
 22 H s       :     0.797378  s :     0.797378
      pz      :     0.016776  p :     0.068026
      px      :     0.015607
      py      :     0.035643
 23 H s       :     0.799026  s :     0.799026
      pz      :     0.020824  p :     0.057709
      px      :     0.019280
      py      :     0.017606
 24 H s       :     0.804591  s :     0.804591
      pz      :     0.018188  p :     0.066845
      px      :     0.026578
      py      :     0.022080
 25 H s       :     0.803294  s :     0.803294
      pz      :     0.015922  p :     0.060497
      px      :     0.012723
      py      :     0.031851
 26 H s       :     0.811730  s :     0.811730
      pz      :     0.017845  p :     0.069877
      px      :     0.029522
      py      :     0.022510
 27 H s       :     0.801572  s :     0.801572
      pz      :     0.014052  p :     0.062196
      px      :     0.013609
      py      :     0.034535
 28 H s       :     0.805476  s :     0.805476
      pz      :     0.028422  p :     0.062156
      px      :     0.013087
      py      :     0.020646
 29 H s       :     0.795885  s :     0.795885
      pz      :     0.016317  p :     0.066841
      px      :     0.018015
      py      :     0.032509
 30 C s       :     2.785276  s :     2.785276
      pz      :     1.041189  p :     3.030391
      px      :     0.992212
      py      :     0.996989
      dz2     :     0.046907  d :     0.395133
      dxz     :     0.074397
      dyz     :     0.087286
      dx2y2   :     0.094026
      dxy     :     0.092518
      f0      :     0.004028  f :     0.042012
      f+1     :     0.006179
      f-1     :     0.003610
      f+2     :     0.005499
      f-2     :     0.006116
      f+3     :     0.009086
      f-3     :     0.007494
 31 C s       :     2.770439  s :     2.770439
      pz      :     1.021978  p :     3.030093
      px      :     1.003528
      py      :     1.004587
      dz2     :     0.097999  d :     0.413137
      dxz     :     0.058098
      dyz     :     0.073723
      dx2y2   :     0.073550
      dxy     :     0.109768
      f0      :     0.005206  f :     0.046911
      f+1     :     0.004610
      f-1     :     0.007201
      f+2     :     0.006128
      f-2     :     0.008036
      f+3     :     0.008951
      f-3     :     0.006778
 32 C s       :     2.769597  s :     2.769597
      pz      :     1.015563  p :     3.025896
      px      :     0.992414
      py      :     1.017919
      dz2     :     0.068846  d :     0.408455
      dxz     :     0.100773
      dyz     :     0.075102
      dx2y2   :     0.081448
      dxy     :     0.082286
      f0      :     0.005444  f :     0.046146
      f+1     :     0.007638
      f-1     :     0.006534
      f+2     :     0.006409
      f-2     :     0.005884
      f+3     :     0.008007
      f-3     :     0.006229
 33 C s       :     2.769039  s :     2.769039
      pz      :     1.026370  p :     3.031628
      px      :     0.990755
      py      :     1.014503
      dz2     :     0.103807  d :     0.409478
      dxz     :     0.071143
      dyz     :     0.041642
      dx2y2   :     0.102162
      dxy     :     0.090725
      f0      :     0.005992  f :     0.047233
      f+1     :     0.005193
      f-1     :     0.003737
      f+2     :     0.008878
      f-2     :     0.007876
      f+3     :     0.007308
      f-3     :     0.008249
 34 C s       :     2.788437  s :     2.788437
      pz      :     1.025913  p :     3.019932
      px      :     0.991935
      py      :     1.002085
      dz2     :     0.050640  d :     0.409950
      dxz     :     0.095955
      dyz     :     0.081490
      dx2y2   :     0.075326
      dxy     :     0.106538
      f0      :     0.004253  f :     0.044138
      f+1     :     0.004886
      f-1     :     0.007628
      f+2     :     0.004401
      f-2     :     0.006543
      f+3     :     0.006660
      f-3     :     0.009766
 35 H s       :     0.806208  s :     0.806208
      pz      :     0.022920  p :     0.066969
      px      :     0.013994
      py      :     0.030055
 36 H s       :     0.808942  s :     0.808942
      pz      :     0.033411  p :     0.073911
      px      :     0.020780
      py      :     0.019720
 37 H s       :     0.802554  s :     0.802554
      pz      :     0.034913  p :     0.069621
      px      :     0.017048
      py      :     0.017661
 38 H s       :     0.796980  s :     0.796980
      pz      :     0.015498  p :     0.065757
      px      :     0.024287
      py      :     0.025972
 39 H s       :     0.798009  s :     0.798009
      pz      :     0.023765  p :     0.074031
      px      :     0.019595
      py      :     0.030671
 40 H s       :     0.801323  s :     0.801323
      pz      :     0.030400  p :     0.066896
      px      :     0.021818
      py      :     0.014677
 41 H s       :     0.800499  s :     0.800499
      pz      :     0.017176  p :     0.066857
      px      :     0.017329
      py      :     0.032353
 42 H s       :     0.804300  s :     0.804300
      pz      :     0.038565  p :     0.072562
      px      :     0.016893
      py      :     0.017104
 43 H s       :     0.804951  s :     0.804951
      pz      :     0.026509  p :     0.065738
      px      :     0.020985
      py      :     0.018245
 44 H s       :     0.806363  s :     0.806363
      pz      :     0.020325  p :     0.063447
      px      :     0.024015
      py      :     0.019107
 45 C s       :     2.794590  s :     2.794590
      pz      :     1.004008  p :     3.026984
      px      :     1.018205
      py      :     1.004771
      dz2     :     0.074402  d :     0.389664
      dxz     :     0.087545
      dyz     :     0.080797
      dx2y2   :     0.069745
      dxy     :     0.077174
      f0      :     0.007601  f :     0.041925
      f+1     :     0.004080
      f-1     :     0.006852
      f+2     :     0.007611
      f-2     :     0.005523
      f+3     :     0.006229
      f-3     :     0.004028
 46 C s       :     2.789657  s :     2.789657
      pz      :     1.005442  p :     3.033706
      px      :     1.014286
      py      :     1.013978
      dz2     :     0.087027  d :     0.401641
      dxz     :     0.052160
      dyz     :     0.096838
      dx2y2   :     0.086129
      dxy     :     0.079487
      f0      :     0.005165  f :     0.043948
      f+1     :     0.007053
      f-1     :     0.006906
      f+2     :     0.005136
      f-2     :     0.007067
      f+3     :     0.004629
      f-3     :     0.007992
 47 C s       :     2.784657  s :     2.784657
      pz      :     1.007547  p :     3.031189
      px      :     1.009223
      py      :     1.014419
      dz2     :     0.088736  d :     0.413907
      dxz     :     0.103936
      dyz     :     0.063591
      dx2y2   :     0.068020
      dxy     :     0.089624
      f0      :     0.007076  f :     0.045599
      f+1     :     0.006859
      f-1     :     0.006280
      f+2     :     0.005140
      f-2     :     0.007053
      f+3     :     0.008107
      f-3     :     0.005084
 48 C s       :     2.799963  s :     2.799963
      pz      :     1.002188  p :     3.032045
      px      :     1.020537
      py      :     1.009320
      dz2     :     0.084172  d :     0.385417
      dxz     :     0.077134
      dyz     :     0.093497
      dx2y2   :     0.094080
      dxy     :     0.036534
      f0      :     0.008645  f :     0.042308
      f+1     :     0.005987
      f-1     :     0.005328
      f+2     :     0.005944
      f-2     :     0.008272
      f+3     :     0.004224
      f-3     :     0.003908
 49 C s       :     2.793741  s :     2.793741
      pz      :     1.010445  p :     3.035263
      px      :     1.019651
      py      :     1.005166
      dz2     :     0.069987  d :     0.383371
      dxz     :     0.074815
      dyz     :     0.089149
      dx2y2   :     0.058017
      dxy     :     0.091402
      f0      :     0.004488  f :     0.041678
      f+1     :     0.006192
      f-1     :     0.007672
      f+2     :     0.005752
      f-2     :     0.006008
      f+3     :     0.004422
      f-3     :     0.007143
 50 H s       :     0.806472  s :     0.806472
      pz      :     0.015146  p :     0.063307
      px      :     0.017766
      py      :     0.030394
 51 H s       :     0.805027  s :     0.805027
      pz      :     0.021110  p :     0.068594
      px      :     0.031267
      py      :     0.016217
 52 H s       :     0.808752  s :     0.808752
      pz      :     0.014444  p :     0.066321
      px      :     0.034007
      py      :     0.017870
 53 H s       :     0.803046  s :     0.803046
      pz      :     0.029612  p :     0.067203
      px      :     0.015077
      py      :     0.022513
 54 H s       :     0.800465  s :     0.800465
      pz      :     0.013769  p :     0.063071
      px      :     0.021177
      py      :     0.028125
 55 H s       :     0.805815  s :     0.805815
      pz      :     0.030385  p :     0.067734
      px      :     0.020761
      py      :     0.016588
 56 H s       :     0.802437  s :     0.802437
      pz      :     0.016695  p :     0.062634
      px      :     0.013566
      py      :     0.032373
 57 H s       :     0.798412  s :     0.798412
      pz      :     0.015034  p :     0.062182
      px      :     0.034309
      py      :     0.012839
 58 H s       :     0.801926  s :     0.801926
      pz      :     0.031145  p :     0.068938
      px      :     0.019479
      py      :     0.018314
 59 H s       :     0.801146  s :     0.801146
      pz      :     0.015937  p :     0.067142
      px      :     0.027661
      py      :     0.023544
 60 C s       :     2.775986  s :     2.775986
      pz      :     1.020147  p :     3.023218
      px      :     0.999906
      py      :     1.003165
      dz2     :     0.069224  d :     0.419670
      dxz     :     0.059989
      dyz     :     0.094090
      dx2y2   :     0.096503
      dxy     :     0.099864
      f0      :     0.004629  f :     0.045647
      f+1     :     0.005392
      f-1     :     0.006531
      f+2     :     0.007239
      f-2     :     0.005404
      f+3     :     0.009126
      f-3     :     0.007324
 61 C s       :     2.782679  s :     2.782679
      pz      :     1.016231  p :     3.015652
      px      :     1.001920
      py      :     0.997502
      dz2     :     0.118706  d :     0.429270
      dxz     :     0.078749
      dyz     :     0.039461
      dx2y2   :     0.097047
      dxy     :     0.095307
      f0      :     0.005952  f :     0.047431
      f+1     :     0.006576
      f-1     :     0.003660
      f+2     :     0.005700
      f-2     :     0.009255
      f+3     :     0.008732
      f-3     :     0.007555
 62 C s       :     2.764507  s :     2.764507
      pz      :     1.016911  p :     3.024471
      px      :     1.007139
      py      :     1.000421
      dz2     :     0.052659  d :     0.434753
      dxz     :     0.104642
      dyz     :     0.077022
      dx2y2   :     0.096735
      dxy     :     0.103696
      f0      :     0.004342  f :     0.049442
      f+1     :     0.005705
      f-1     :     0.007596
      f+2     :     0.003625
      f-2     :     0.007328
      f+3     :     0.008639
      f-3     :     0.012207
 63 C s       :     2.774506  s :     2.774506
      pz      :     1.013993  p :     3.018824
      px      :     1.001408
      py      :     1.003423
      dz2     :     0.051809  d :     0.415848
      dxz     :     0.068635
      dyz     :     0.099257
      dx2y2   :     0.097638
      dxy     :     0.098509
      f0      :     0.004701  f :     0.046595
      f+1     :     0.006414
      f-1     :     0.005526
      f+2     :     0.005557
      f-2     :     0.005552
      f+3     :     0.009324
      f-3     :     0.009521
 64 C s       :     2.777397  s :     2.777397
      pz      :     1.021898  p :     3.025248
      px      :     0.998569
      py      :     1.004781
      dz2     :     0.070539  d :     0.405586
      dxz     :     0.078741
      dyz     :     0.068755
      dx2y2   :     0.094796
      dxy     :     0.092754
      f0      :     0.005937  f :     0.046799
      f+1     :     0.004518
      f-1     :     0.003802
      f+2     :     0.007799
      f-2     :     0.006001
      f+3     :     0.010619
      f-3     :     0.008124
 65 H s       :     0.796214  s :     0.796214
      pz      :     0.030248  p :     0.066293
      px      :     0.016283
      py      :     0.019762
 66 H s       :     0.806010  s :     0.806010
      pz      :     0.019565  p :     0.069525
      px      :     0.031562
      py      :     0.018398
 67 H s       :     0.807934  s :     0.807934
      pz      :     0.035675  p :     0.064531
      px      :     0.014819
      py      :     0.014038
 68 H s       :     0.804302  s :     0.804302
      pz      :     0.013324  p :     0.059996
      px      :     0.016399
      py      :     0.030273
 69 H s       :     0.799774  s :     0.799774
      pz      :     0.026612  p :     0.063133
      px      :     0.022659
      py      :     0.013862
 70 H s       :     0.794758  s :     0.794758
      pz      :     0.031448  p :     0.073222
      px      :     0.020775
      py      :     0.020998
 71 H s       :     0.792865  s :     0.792865
      pz      :     0.028524  p :     0.058962
      px      :     0.014078
      py      :     0.016360
 72 H s       :     0.805997  s :     0.805997
      pz      :     0.028090  p :     0.074471
      px      :     0.019152
      py      :     0.027228
 73 H s       :     0.802123  s :     0.802123
      pz      :     0.023581  p :     0.066146
      px      :     0.024855
      py      :     0.017711
 74 H s       :     0.804682  s :     0.804682
      pz      :     0.035925  p :     0.067383
      px      :     0.015634
      py      :     0.015823
 75 C s       :     2.781193  s :     2.781193
      pz      :     1.014810  p :     3.019552
      px      :     1.017015
      py      :     0.987727
      dz2     :     0.049973  d :     0.412554
      dxz     :     0.099334
      dyz     :     0.096264
      dx2y2   :     0.101135
      dxy     :     0.065847
      f0      :     0.004240  f :     0.046560
      f+1     :     0.008018
      f-1     :     0.006071
      f+2     :     0.006959
      f-2     :     0.005384
      f+3     :     0.007616
      f-3     :     0.008272
 76 C s       :     2.768538  s :     2.768538
      pz      :     1.013133  p :     3.019393
      px      :     1.020402
      py      :     0.985858
      dz2     :     0.053384  d :     0.437694
      dxz     :     0.088099
      dyz     :     0.106021
      dx2y2   :     0.102435
      dxy     :     0.087754
      f0      :     0.004200  f :     0.048709
      f+1     :     0.007327
      f-1     :     0.006609
      f+2     :     0.006798
      f-2     :     0.006344
      f+3     :     0.007749
      f-3     :     0.009681
 77 C s       :     2.776869  s :     2.776869
      pz      :     1.010700  p :     3.017925
      px      :     1.015006
      py      :     0.992219
      dz2     :     0.109095  d :     0.414850
      dxz     :     0.042504
      dyz     :     0.087827
      dx2y2   :     0.104069
      dxy     :     0.071356
      f0      :     0.004873  f :     0.047056
      f+1     :     0.006094
      f-1     :     0.007288
      f+2     :     0.008007
      f-2     :     0.007144
      f+3     :     0.008229
      f-3     :     0.005422
 78 C s       :     2.764343  s :     2.764343
      pz      :     1.016768  p :     3.034483
      px      :     1.010736
      py      :     1.006980
      dz2     :     0.067283  d :     0.415833
      dxz     :     0.091026
      dyz     :     0.096906
      dx2y2   :     0.056724
      dxy     :     0.103895
      f0      :     0.008445  f :     0.049435
      f+1     :     0.004962
      f-1     :     0.006830
      f+2     :     0.007937
      f-2     :     0.007431
      f+3     :     0.006692
      f-3     :     0.007138
 79 C s       :     2.775317  s :     2.775317
      pz      :     1.024988  p :     3.026456
      px      :     1.016582
      py      :     0.984886
      dz2     :     0.100524  d :     0.408110
      dxz     :     0.048504
      dyz     :     0.074392
      dx2y2   :     0.104499
      dxy     :     0.080191
      f0      :     0.004206  f :     0.044987
      f+1     :     0.006429
      f-1     :     0.005962
      f+2     :     0.008558
      f-2     :     0.006442
      f+3     :     0.006704
      f-3     :     0.006686
 80 H s       :     0.803873  s :     0.803873
      pz      :     0.021307  p :     0.056362
      px      :     0.023278
      py      :     0.011776
 81 H s       :     0.807470  s :     0.807470
      pz      :     0.027966  p :     0.073259
      px      :     0.016406
      py      :     0.028886
 82 H s       :     0.800290  s :     0.800290
      pz      :     0.023240  p :     0.070732
      px      :     0.029352
      py      :     0.018139
 83 H s       :     0.799739  s :     0.799739
      pz      :     0.026372  p :     0.062348
      px      :     0.014236
      py      :     0.021740
 84 H s       :     0.800541  s :     0.800541
      pz      :     0.014656  p :     0.065858
      px      :     0.035903
      py      :     0.015299
 85 H s       :     0.804608  s :     0.804608
      pz      :     0.033788  p :     0.064340
      px      :     0.016110
      py      :     0.014443
 86 H s       :     0.802218  s :     0.802218
      pz      :     0.019535  p :     0.061778
      px      :     0.020373
      py      :     0.021871
 87 H s       :     0.789757  s :     0.789757
      pz      :     0.024590  p :     0.077864
      px      :     0.029978
      py      :     0.023296
 88 H s       :     0.804143  s :     0.804143
      pz      :     0.037755  p :     0.075161
      px      :     0.019394
      py      :     0.018012
 89 H s       :     0.803190  s :     0.803190
      pz      :     0.015395  p :     0.068184
      px      :     0.035778
      py      :     0.017012


                      *****************************
                      * 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      6.1910     6.0000    -0.1910     3.9768     3.6592     0.3176
  1 C      6.2731     6.0000    -0.2731     3.9958     3.6645     0.3312
  2 C      6.1737     6.0000    -0.1737     3.9384     3.6200     0.3185
  3 C      6.2201     6.0000    -0.2201     3.9686     3.6517     0.3169
  4 C      6.2560     6.0000    -0.2560     3.9723     3.6455     0.3268
  5 H      0.8854     1.0000     0.1146     0.9836     0.9344     0.0492
  6 H      0.8860     1.0000     0.1140     0.9787     0.9273     0.0514
  7 H      0.8802     1.0000     0.1198     0.9756     0.9237     0.0519
  8 H      0.8863     1.0000     0.1137     0.9756     0.9224     0.0532
  9 H      0.8869     1.0000     0.1131     0.9816     0.9309     0.0508
 10 H      0.9127     1.0000     0.0873     0.9970     0.9402     0.0568
 11 H      0.8824     1.0000     0.1176     0.9744     0.9237     0.0507
 12 H      0.8938     1.0000     0.1062     0.9770     0.9255     0.0515
 13 H      0.8916     1.0000     0.1084     0.9742     0.9195     0.0547
 14 H      0.8817     1.0000     0.1183     0.9733     0.9187     0.0546
 15 C      6.2303     6.0000    -0.2303     3.9882     3.6757     0.3126
 16 C      6.1902     6.0000    -0.1902     3.9956     3.6844     0.3112
 17 C      6.2448     6.0000    -0.2448     3.9821     3.6588     0.3233
 18 C      6.2437     6.0000    -0.2437     3.9530     3.6284     0.3247
 19 C      6.2142     6.0000    -0.2142     3.9528     3.6345     0.3183
 20 H      0.8892     1.0000     0.1108     0.9751     0.9246     0.0505
 21 H      0.8927     1.0000     0.1073     0.9783     0.9272     0.0512
 22 H      0.8904     1.0000     0.1096     0.9812     0.9315     0.0497
 23 H      0.8799     1.0000     0.1201     0.9778     0.9258     0.0520
 24 H      0.8903     1.0000     0.1097     0.9806     0.9291     0.0515
 25 H      0.8826     1.0000     0.1174     0.9750     0.9222     0.0528
 26 H      0.8854     1.0000     0.1146     0.9795     0.9300     0.0495
 27 H      0.8882     1.0000     0.1118     0.9715     0.9188     0.0527
 28 H      0.8740     1.0000     0.1260     0.9759     0.9252     0.0507
 29 H      0.8994     1.0000     0.1006     0.9770     0.9251     0.0519
 30 C      6.2513     6.0000    -0.2513     3.9822     3.6599     0.3223
 31 C      6.2021     6.0000    -0.2021     4.0081     3.6977     0.3104
 32 C      6.2088     6.0000    -0.2088     3.9913     3.6806     0.3107
 33 C      6.2018     6.0000    -0.2018     3.9916     3.6831     0.3085
 34 C      6.2332     6.0000    -0.2332     3.9728     3.6516     0.3213
 35 H      0.8882     1.0000     0.1118     0.9754     0.9240     0.0514
 36 H      0.8944     1.0000     0.1056     0.9793     0.9293     0.0500
 37 H      0.8795     1.0000     0.1205     0.9756     0.9276     0.0480
 38 H      0.8968     1.0000     0.1032     0.9824     0.9308     0.0516
 39 H      0.8976     1.0000     0.1024     0.9820     0.9329     0.0491
 40 H      0.8813     1.0000     0.1187     0.9755     0.9261     0.0495
 41 H      0.8916     1.0000     0.1084     0.9783     0.9287     0.0496
 42 H      0.8919     1.0000     0.1081     0.9828     0.9348     0.0480
 43 H      0.8916     1.0000     0.1084     0.9745     0.9230     0.0515
 44 H      0.8896     1.0000     0.1104     0.9773     0.9250     0.0523
 45 C      6.2080     6.0000    -0.2080     3.9981     3.6769     0.3212
 46 C      6.2504     6.0000    -0.2504     3.9716     3.6471     0.3244
 47 C      6.2510     6.0000    -0.2510     3.9652     3.6446     0.3207
 48 C      6.1780     6.0000    -0.1780     3.9863     3.6610     0.3253
 49 C      6.2387     6.0000    -0.2387     4.0018     3.6788     0.3230
 50 H      0.8937     1.0000     0.1063     0.9860     0.9334     0.0526
 51 H      0.8874     1.0000     0.1126     0.9821     0.9321     0.0501
 52 H      0.8801     1.0000     0.1199     0.9739     0.9238     0.0501
 53 H      0.8971     1.0000     0.1029     0.9791     0.9269     0.0521
 54 H      0.8921     1.0000     0.1079     0.9780     0.9243     0.0537
 55 H      0.8809     1.0000     0.1191     0.9767     0.9268     0.0498
 56 H      0.8863     1.0000     0.1137     0.9932     0.9407     0.0526
 57 H      0.8988     1.0000     0.1012     1.0070     0.9532     0.0538
 58 H      0.8705     1.0000     0.1295     0.9742     0.9255     0.0487
 59 H      0.8916     1.0000     0.1084     0.9740     0.9229     0.0511
 60 C      6.2409     6.0000    -0.2409     4.0063     3.6877     0.3186
 61 C      6.2665     6.0000    -0.2665     3.9879     3.6666     0.3212
 62 C      6.1592     6.0000    -0.1592     3.9909     3.6835     0.3073
 63 C      6.2122     6.0000    -0.2122     4.0142     3.7009     0.3133
 64 C      6.1982     6.0000    -0.1982     4.0034     3.6899     0.3135
 65 H      0.8951     1.0000     0.1049     0.9821     0.9306     0.0514
 66 H      0.8859     1.0000     0.1141     0.9798     0.9307     0.0492
 67 H      0.8954     1.0000     0.1046     0.9772     0.9256     0.0517
 68 H      0.8842     1.0000     0.1158     0.9745     0.9220     0.0525
 69 H      0.8851     1.0000     0.1149     0.9789     0.9292     0.0498
 70 H      0.9065     1.0000     0.0935     0.9873     0.9383     0.0490
 71 H      0.9062     1.0000     0.0938     0.9795     0.9249     0.0546
 72 H      0.8829     1.0000     0.1171     0.9806     0.9337     0.0469
 73 H      0.8950     1.0000     0.1050     0.9783     0.9283     0.0500
 74 H      0.8870     1.0000     0.1130     0.9784     0.9293     0.0491
 75 C      6.2279     6.0000    -0.2279     3.9864     3.6675     0.3189
 76 C      6.1818     6.0000    -0.1818     3.9774     3.6679     0.3096
 77 C      6.2369     6.0000    -0.2369     4.0237     3.7091     0.3147
 78 C      6.1697     6.0000    -0.1697     3.9773     3.6691     0.3082
 79 C      6.2697     6.0000    -0.2697     3.9950     3.6732     0.3218
 80 H      0.9022     1.0000     0.0978     0.9760     0.9215     0.0545
 81 H      0.8751     1.0000     0.1249     0.9802     0.9328     0.0474
 82 H      0.8953     1.0000     0.1047     0.9806     0.9318     0.0488
 83 H      0.8977     1.0000     0.1023     0.9809     0.9290     0.0520
 84 H      0.8985     1.0000     0.1015     0.9823     0.9314     0.0509
 85 H      0.8863     1.0000     0.1137     0.9746     0.9245     0.0501
 86 H      0.8767     1.0000     0.1233     0.9742     0.9244     0.0499
 87 H      0.9058     1.0000     0.0942     0.9866     0.9376     0.0490
 88 H      0.8897     1.0000     0.1103     0.9819     0.9336     0.0483
 89 H      0.8859     1.0000     0.1141     0.9722     0.9224     0.0498

  Mayer bond orders larger than 0.100000
B(  0-C ,  1-C ) :   0.9067 B(  0-C ,  4-C ) :   0.9187 B(  0-C ,  5-H ) :   0.9401 
B(  0-C ,  6-H ) :   0.9355 B(  1-C ,  2-C ) :   0.9013 B(  1-C ,  7-H ) :   0.9300 
B(  1-C ,  8-H ) :   0.9372 B(  2-C ,  3-C ) :   0.9087 B(  2-C ,  9-H ) :   0.9326 
B(  2-C , 10-H ) :   0.9453 B(  3-C ,  4-C ) :   0.9022 B(  3-C , 11-H ) :   0.9286 
B(  3-C , 12-H ) :   0.9435 B(  4-C , 13-H ) :   0.9369 B(  4-C , 14-H ) :   0.9294 
B( 15-C , 16-C ) :   0.9215 B( 15-C , 19-C ) :   0.9100 B( 15-C , 20-H ) :   0.9437 
B( 15-C , 21-H ) :   0.9388 B( 16-C , 17-C ) :   0.9269 B( 16-C , 22-H ) :   0.9409 
B( 16-C , 23-H ) :   0.9272 B( 17-C , 18-C ) :   0.8943 B( 17-C , 24-H ) :   0.9398 
B( 17-C , 25-H ) :   0.9322 B( 18-C , 19-C ) :   0.8955 B( 18-C , 26-H ) :   0.9355 
B( 18-C , 27-H ) :   0.9433 B( 19-C , 28-H ) :   0.9258 B( 19-C , 29-H ) :   0.9483 
B( 30-C , 31-C ) :   0.9217 B( 30-C , 34-C ) :   0.9008 B( 30-C , 35-H ) :   0.9365 
B( 30-C , 36-H ) :   0.9397 B( 31-C , 32-C ) :   0.9261 B( 31-C , 37-H ) :   0.9414 
B( 31-C , 38-H ) :   0.9350 B( 32-C , 33-C ) :   0.9123 B( 32-C , 39-H ) :   0.9505 
B( 32-C , 40-H ) :   0.9355 B( 33-C , 34-C ) :   0.9205 B( 33-C , 41-H ) :   0.9418 
B( 33-C , 42-H ) :   0.9432 B( 34-C , 43-H ) :   0.9432 B( 34-C , 44-H ) :   0.9346 
B( 45-C , 46-C ) :   0.9110 B( 45-C , 49-C ) :   0.9166 B( 45-C , 50-H ) :   0.9412 
B( 45-C , 51-H ) :   0.9398 B( 46-C , 47-C ) :   0.8990 B( 46-C , 52-H ) :   0.9358 
B( 46-C , 53-H ) :   0.9425 B( 47-C , 48-C ) :   0.9131 B( 47-C , 54-H ) :   0.9371 
B( 47-C , 55-H ) :   0.9439 B( 48-C , 49-C ) :   0.9141 B( 48-C , 56-H ) :   0.9356 
B( 48-C , 57-H ) :   0.9381 B( 49-C , 58-H ) :   0.9362 B( 49-C , 59-H ) :   0.9379 
B( 60-C , 61-C ) :   0.9147 B( 60-C , 64-C ) :   0.9259 B( 60-C , 65-H ) :   0.9370 
B( 60-C , 66-H ) :   0.9355 B( 61-C , 62-C ) :   0.9126 B( 61-C , 67-H ) :   0.9350 
B( 61-C , 68-H ) :   0.9347 B( 62-C , 63-C ) :   0.9367 B( 62-C , 69-H ) :   0.9305 
B( 62-C , 70-H ) :   0.9407 B( 63-C , 64-C ) :   0.9194 B( 63-C , 71-H ) :   0.9302 
B( 63-C , 72-H ) :   0.9401 B( 64-C , 73-H ) :   0.9409 B( 64-C , 74-H ) :   0.9360 
B( 75-C , 76-C ) :   0.9255 B( 75-C , 79-C ) :   0.9078 B( 75-C , 80-H ) :   0.9331 
B( 75-C , 81-H ) :   0.9345 B( 76-C , 77-C ) :   0.9295 B( 76-C , 82-H ) :   0.9398 
B( 76-C , 83-H ) :   0.9323 B( 77-C , 78-C ) :   0.9231 B( 77-C , 84-H ) :   0.9400 
B( 77-C , 85-H ) :   0.9345 B( 78-C , 79-C ) :   0.9102 B( 78-C , 86-H ) :   0.9283 
B( 78-C , 87-H ) :   0.9511 B( 79-C , 88-H ) :   0.9450 B( 79-C , 89-H ) :   0.9404 



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

Total time                : 1742.752 sec
Integral trafo            :   17.227 sec (  1.0%)
FC preparation            :   37.470 sec (  2.2%)
I/O of integrals          :    0.580 sec (  0.0%)
K(i,j) Operators          :   99.537 sec (  5.7%)
T(i,j) pair energies      :    8.177 sec (  0.5%)
V-calculation             :    0.127 sec (  0.0%)
V**(-1/2)                 :    0.919 sec (  0.1%)
Gamma(ia|P)               :   91.715 sec (  5.3%)
Gamma-Trafo               :    6.700 sec (  0.4%)
D(virtual)                :    2.740 sec (  0.2%)
D(internal)               :  247.520 sec ( 14.2%)
W(virtual)                :    5.475 sec (  0.3%)
W(internal)               :  535.117 sec ( 30.7%)
L(virtual)                :   81.110 sec (  4.7%)
L(internal)               :    3.315 sec (  0.2%)
G(D)                      :   20.491 sec (  1.2%)
G(Z)                      :   21.285 sec (  1.2%)
Z-Vector Solution         :   52.254 sec (  3.0%)
3-Index Derivative        :  107.253 sec (  6.2%)
2-Index Derivative        :    1.199 sec (  0.1%)
Separable Gradient (RIJ)  :   21.326 sec (  1.2%)
Separable Gradient (COSX) :  159.886 sec (  9.2%)


---------------------------------------
MP2 TOTAL ENERGY:    -1176.276668562 Eh
---------------------------------------

The final MP2 gradient
  0:   0.00043721   0.04262115   0.00928460
  1:  -0.00733210  -0.01429867   0.00153943
  2:   0.02623877   0.00807072  -0.04055689
  3:   0.00507955  -0.01275984  -0.00106036
  4:  -0.04241762  -0.01754475   0.00511129
  5:   0.00539383  -0.01553875   0.00197042
  6:   0.01356259  -0.00536097  -0.00973123
  7:  -0.01304603  -0.01255245  -0.00434532
  8:  -0.02021664   0.00299501   0.00206039
  9:   0.00511043  -0.00435673  -0.00086517
 10:  -0.00595110   0.01089170   0.02612407
 11:   0.00875824  -0.01134761  -0.00183444
 12:  -0.00532579   0.01565858  -0.00108943
 13:   0.01711879  -0.00825265  -0.01780414
 14:   0.01341986   0.02179230   0.03019582
 15:   0.01708506  -0.01346352  -0.01620780
 16:   0.00596344   0.01973181   0.00002078
 17:  -0.02808866   0.02318193  -0.01780142
 18:   0.02317207   0.02260373   0.01482662
 19:  -0.01648946   0.02393845   0.00163818
 20:   0.00570888   0.00042477   0.00359191
 21:   0.00640601  -0.00633532   0.00921744
 22:   0.00290157  -0.00875354   0.01119969
 23:  -0.01802770  -0.01651654  -0.01546594
 24:   0.00208083  -0.00304822   0.00772149
 25:   0.01227162  -0.02084555  -0.00087530
 26:  -0.01139733  -0.00634342   0.00042717
 27:  -0.00761991  -0.01808493  -0.00340057
 28:   0.00397610   0.00200975   0.01847383
 29:   0.00203083   0.00018413  -0.01289977
 30:  -0.02199472  -0.03183260   0.01719272
 31:  -0.01209486   0.03944777   0.03559068
 32:  -0.01869300  -0.00209695   0.01232508
 33:   0.00985283   0.01325363  -0.03181949
 34:  -0.00975160   0.03637940  -0.01737813
 35:   0.01418243  -0.00466127   0.01205039
 36:  -0.00727819   0.00344039  -0.03305206
 37:  -0.00444440  -0.00547742  -0.01718414
 38:   0.00989131  -0.00483166   0.00087401
 39:   0.01544071  -0.03460720  -0.00997760
 40:   0.00959600   0.00985074  -0.00166288
 41:   0.00123090  -0.00882340   0.00241889
 42:   0.00012685  -0.00042188   0.03182607
 43:   0.00462581   0.00115537  -0.00479003
 44:   0.00933577  -0.00939071   0.00341842
 45:  -0.00084362   0.01657610   0.01836304
 46:   0.02693684  -0.01621013  -0.00178187
 47:  -0.03313837   0.01977823  -0.00927765
 48:   0.00087732  -0.00518746   0.00200302
 49:   0.00450638  -0.01105295   0.03165640
 50:  -0.00189714   0.01224975  -0.00048245
 51:  -0.00448070  -0.00221987  -0.01076041
 52:   0.00063633  -0.00026016  -0.00918208
 53:  -0.00747669  -0.00885753   0.00079819
 54:   0.01761913  -0.00027847   0.00111710
 55:   0.00778986   0.00060928   0.00320617
 56:   0.00324214  -0.01392108   0.00712773
 57:  -0.01865619   0.00106311  -0.01638234
 58:  -0.00178915   0.00314267  -0.00491390
 59:   0.00539519   0.00493431  -0.01034761
 60:  -0.01726465  -0.01622695  -0.00295177
 61:   0.01120188  -0.00811155  -0.01284569
 62:   0.00807283   0.00779206  -0.01365211
 63:   0.03488783  -0.00408538  -0.05412162
 64:  -0.01453836  -0.02994690  -0.01401335
 65:   0.01002780   0.00123984   0.00769225
 66:   0.01487898  -0.01068125  -0.00110762
 67:   0.00746605   0.00195518   0.00288307
 68:   0.01119022   0.01690627  -0.00060514
 69:  -0.00274139   0.00216372   0.01174074
 70:  -0.02917118  -0.00013352   0.02836713
 71:  -0.01399734   0.00047395   0.02084614
 72:  -0.02590676   0.02461232   0.01829852
 73:   0.00412802   0.00645008   0.00444115
 74:   0.00227810   0.00645378   0.00507955
 75:  -0.02249880   0.05299510  -0.03147860
 76:  -0.00610931  -0.00315300  -0.03822895
 77:   0.01266725  -0.01075095   0.00523851
 78:  -0.00428797  -0.01797083   0.01552079
 79:  -0.00784571  -0.03612425  -0.01607709
 80:   0.01904214   0.00353479   0.02191691
 81:  -0.00166399  -0.01941267   0.02003676
 82:   0.01769478  -0.01341701   0.01413052
 83:   0.01519463   0.00429274   0.00429219
 84:   0.00512777  -0.00226444  -0.00868926
 85:  -0.00033710  -0.00176281   0.00429119
 86:  -0.00790643  -0.01147143  -0.00784183
 87:  -0.02050454   0.04379355  -0.02674185
 88:   0.00760131  -0.00174462   0.03769724
 89:  -0.00570917   0.01400538   0.00588406

-----------------------------------
NORM OF THE MP2 GRADIENT:  0.259650
-----------------------------------

Maximum memory used throughout the entire MP2-calculation: 1570.6 MB

-------------------------   --------------------
FINAL SINGLE POINT ENERGY     -1176.276668561739
-------------------------   --------------------


                            ***************************************
                            *     ORCA property calculations      *
                            ***************************************

                                    ---------------------
                                    Active property flags
                                    ---------------------
   (+) Dipole Moment


------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.scfp
The origin for moment calculation is the CENTER OF MASS  = (36.096444, 31.785552 41.320910)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.65584       0.08925      -0.73620
Nuclear contribution   :      0.58644      -0.04820       0.69890
                        -----------------------------------------
Total Dipole Moment    :     -0.06940       0.04105      -0.03730
                        -----------------------------------------
Magnitude (a.u.)       :      0.08884
Magnitude (Debye)      :      0.22581



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002804     0.002057     0.001551 
Rotational constants in MHz :    84.064936    61.657034    46.487306 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.062639    -0.045155     0.043930 
x,y,z [Debye]:     0.159217    -0.114775     0.111662 

 

                         *** MP2 UNRELAXED DENSITY ***

------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2ur
The origin for moment calculation is the CENTER OF MASS  = (36.096444, 31.785552 41.320910)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.65539       0.08995      -0.73541
Nuclear contribution   :      0.58644      -0.04820       0.69890
                        -----------------------------------------
Total Dipole Moment    :     -0.06895       0.04175      -0.03651
                        -----------------------------------------
Magnitude (a.u.)       :      0.08848
Magnitude (Debye)      :      0.22491



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002804     0.002057     0.001551 
Rotational constants in MHz :    84.064936    61.657034    46.487306 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.062626    -0.045518     0.042844 
x,y,z [Debye]:     0.159183    -0.115698     0.108901 

 

                           *** MP2 RELAXED DENSITY ***

------------------------------------------------------------------------------
                       ORCA ELECTRIC PROPERTIES CALCULATION
------------------------------------------------------------------------------

Dipole Moment Calculation                       ... on
Quadrupole Moment Calculation                   ... off
Polarizability Calculation                      ... off
GBWName                                         ... MyMol.gbw
Electron density                                ... MyMol.pmp2re
The origin for moment calculation is the CENTER OF MASS  = (36.096444, 31.785552 41.320910)

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -0.64857       0.08826      -0.70696
Nuclear contribution   :      0.58644      -0.04820       0.69890
                        -----------------------------------------
Total Dipole Moment    :     -0.06214       0.04006      -0.00806
                        -----------------------------------------
Magnitude (a.u.)       :      0.07437
Magnitude (Debye)      :      0.18903



--------------------
Rotational spectrum 
--------------------
 
Rotational constants in cm-1:     0.002804     0.002057     0.001551 
Rotational constants in MHz :    84.064936    61.657034    46.487306 

 Dipole components along the rotational axes: 
x,y,z [a.u.] :     0.042664    -0.055946     0.024097 
x,y,z [Debye]:     0.108443    -0.142202     0.061248 

 

Timings for individual modules:

Sum of individual times         ...     1969.380 sec (=  32.823 min)
GTO integral calculation        ...        5.506 sec (=   0.092 min)   0.3 %
SCF iterations                  ...      217.543 sec (=   3.626 min)  11.0 %
MP2 module                      ...     1746.332 sec (=  29.106 min)  88.7 %
                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 32 minutes 55 seconds 477 msec
